For BMRB entry 19354: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 109.887 0.513 RESID 13 (G): C 173.560 173.560 172.198 1.362 RESID 13 (G): CA 45.111 45.111 45.709 -0.598 RESID 13 (G): H 8.335 8.335 8.198 0.137 RESID 14 (L): N 121.222 121.222 121.852 -0.630 RESID 14 (L): HA 4.378 4.378 4.418 -0.040 RESID 14 (L): C 177.119 177.119 175.235 1.884 RESID 14 (L): CA 54.838 54.838 55.003 -0.165 RESID 14 (L): CB 42.429 42.429 44.326 -1.897 RESID 14 (L): H 7.915 7.915 7.498 0.417 RESID 15 (V): N 123.222 123.222 125.559 -2.337 RESID 15 (V): HA 4.335 4.335 4.045 0.290 RESID 15 (V): C 175.602 175.602 175.223 0.379 RESID 15 (V): CA 59.375 59.375 60.163 -0.788 RESID 15 (V): CB 33.197 33.197 32.628 0.569 RESID 15 (V): H 8.297 8.297 8.391 -0.094 RESID 16 (P): HA 4.379 4.379 4.562 -0.183 RESID 16 (P): CA 62.925 62.925 63.222 -0.297 RESID 16 (P): CB 32.043 32.043 30.147 1.896 RESID 17 (R): N 122.742 122.742 122.097 0.645 RESID 17 (R): HA 4.219 4.219 4.622 -0.403 RESID 17 (R): C 176.586 176.586 176.502 0.084 RESID 17 (R): CA 55.479 55.479 54.646 0.833 RESID 17 (R): CB 30.889 30.889 32.986 -2.097 RESID 17 (R): H 8.469 8.469 8.088 0.381 RESID 18 (G): N 111.993 111.993 108.081 3.912 RESID 18 (G): C 174.453 174.453 173.699 0.754 RESID 18 (G): CA 45.670 45.670 44.401 1.269 RESID 18 (G): H 8.538 8.538 8.365 0.173 RESID 19 (S): HA 4.318 4.318 4.194 0.124 RESID 19 (S): CA 58.480 58.480 58.390 0.090 RESID 19 (S): CB 63.535 63.535 63.699 -0.164 RESID 20 (H): N 120.039 120.039 122.009 -1.970 RESID 20 (H): HA 4.678 4.678 4.459 0.219 RESID 20 (H): C 174.263 174.263 174.922 -0.659 RESID 20 (H): CA 55.889 55.889 57.442 -1.553 RESID 20 (H): CB 32.027 32.027 29.293 2.734 RESID 20 (H): H 8.344 8.344 9.060 -0.716 RESID 21 (M): N 120.453 120.453 121.241 -0.788 RESID 21 (M): HA 4.676 4.676 4.699 -0.023 RESID 21 (M): C 174.808 174.808 174.870 -0.062 RESID 21 (M): CA 54.232 54.232 56.962 -2.731 RESID 21 (M): CB 32.377 32.377 35.184 -2.807 RESID 21 (M): H 8.587 8.587 8.076 0.511 RESID 22 (V): N 112.794 112.794 116.589 -3.795 RESID 22 (V): HA 5.297 5.297 4.946 0.351 RESID 22 (V): C 175.218 175.218 174.669 0.549 RESID 22 (V): CA 57.885 57.885 59.560 -1.675 RESID 22 (V): CB 35.895 35.895 35.378 0.517 RESID 22 (V): H 7.805 7.805 7.934 -0.129 RESID 23 (R): N 117.854 117.854 120.478 -2.624 RESID 23 (R): HA 4.578 4.578 4.578 0.000 RESID 23 (R): C 174.128 174.128 174.675 -0.547 RESID 23 (R): CA 54.192 54.192 54.804 -0.612 RESID 23 (R): CB 34.757 34.757 33.127 1.630 RESID 23 (R): H 8.430 8.430 7.915 0.515 RESID 24 (R): N 124.928 124.928 123.692 1.236 RESID 24 (R): HA 4.619 4.619 4.419 0.200 RESID 24 (R): C 176.265 176.265 175.421 0.844 RESID 24 (R): CA 57.824 57.824 56.639 1.185 RESID 24 (R): CB 29.913 29.913 28.354 1.560 RESID 24 (R): H 8.569 8.569 8.648 -0.079 RESID 25 (A): N 127.390 127.390 124.619 2.771 RESID 25 (A): HA 4.379 4.379 4.489 -0.110 RESID 25 (A): C 174.173 174.173 177.294 -3.121 RESID 25 (A): CA 51.382 51.382 50.915 0.467 RESID 25 (A): CB 23.050 23.050 20.925 2.125 RESID 25 (A): H 8.082 8.082 7.998 0.084 RESID 26 (R): N 116.820 116.820 118.455 -1.635 RESID 26 (R): HA 4.692 4.692 4.381 0.311 RESID 26 (R): C 177.847 177.847 175.046 2.801 RESID 26 (R): CA 55.271 55.271 56.039 -0.769 RESID 26 (R): CB 31.215 31.215 31.926 -0.711 RESID 26 (R): H 8.133 8.133 8.488 -0.355 RESID 27 (C): N 126.567 126.567 119.805 6.762 RESID 27 (C): HA 5.732 5.732 4.920 0.812 RESID 27 (C): C 175.288 175.288 173.304 1.984 RESID 27 (C): CA 51.785 51.785 57.956 -6.171 RESID 27 (C): CB 38.246 38.246 29.662 8.584 RESID 27 (C): H 9.709 9.709 8.358 1.351 RESID 28 (Y): N 120.309 120.309 123.552 -3.243 RESID 28 (Y): HA 5.079 5.079 5.148 -0.069 RESID 28 (Y): CA 54.951 54.951 54.216 0.735 RESID 28 (Y): CB 39.807 39.807 38.978 0.829 RESID 28 (Y): H 8.870 8.870 8.913 -0.043 RESID 29 (P): HA 4.836 4.836 4.771 0.065 RESID 29 (P): CA 61.773 61.773 62.749 -0.976 RESID 29 (P): CB 31.173 31.173 31.955 -0.782 RESID 30 (T): N 115.177 115.177 119.392 -4.215 RESID 30 (T): HA 4.253 4.253 4.404 -0.151 RESID 30 (T): C 173.688 173.688 175.313 -1.625 RESID 30 (T): CA 61.324 61.324 64.243 -2.920 RESID 30 (T): CB 70.191 70.191 69.489 0.702 RESID 30 (T): H 7.978 7.978 8.754 -0.776 RESID 31 (S): N 116.822 116.822 114.616 2.206 RESID 31 (S): HA 4.702 4.702 4.757 -0.055 RESID 31 (S): C 175.079 175.079 174.604 0.475 RESID 31 (S): CA 57.057 57.057 56.921 0.136 RESID 31 (S): CB 66.020 66.020 65.338 0.682 RESID 31 (S): H 8.451 8.451 8.011 0.440 RESID 32 (N): N 118.803 118.803 119.927 -1.124 RESID 32 (N): HA 4.385 4.385 4.552 -0.167 RESID 32 (N): C 175.705 175.705 175.929 -0.224 RESID 32 (N): CA 55.564 55.564 55.597 -0.033 RESID 32 (N): CB 37.637 37.637 38.896 -1.259 RESID 32 (N): H 8.802 8.802 8.681 0.121 RESID 33 (A): N 118.571 118.571 120.425 -1.854 RESID 33 (A): HA 4.262 4.262 4.404 -0.142 RESID 33 (A): C 179.229 179.229 177.198 2.031 RESID 33 (A): CA 53.087 53.087 53.343 -0.256 RESID 33 (A): CB 19.563 19.563 19.775 -0.212 RESID 33 (A): H 8.004 8.004 7.803 0.201 RESID 34 (T): N 106.312 106.312 111.018 -4.706 RESID 34 (T): HA 4.581 4.581 4.291 0.290 RESID 34 (T): C 175.334 175.334 172.901 2.433 RESID 34 (T): CA 60.586 60.586 61.980 -1.394 RESID 34 (T): CB 70.195 70.195 69.558 0.637 RESID 34 (T): H 7.551 7.551 7.592 -0.041 RESID 35 (N): N 122.599 122.599 125.602 -3.003 RESID 35 (N): HA 4.528 4.528 4.591 -0.063 RESID 35 (N): C 174.221 174.221 174.907 -0.686 RESID 35 (N): CA 52.790 52.790 54.296 -1.506 RESID 35 (N): CB 36.768 36.768 39.734 -2.966 RESID 35 (N): H 7.897 7.897 8.579 -0.682 RESID 36 (T): N 107.151 107.151 115.966 -8.815 RESID 36 (T): HA 4.979 4.979 4.495 0.484 RESID 36 (T): C 173.651 173.651 172.544 1.107 RESID 36 (T): CA 59.011 59.011 62.237 -3.226 RESID 36 (T): CB 72.745 72.745 71.675 1.070 RESID 36 (T): H 7.490 7.490 8.395 -0.905 RESID 37 (C): N 118.809 118.809 124.402 -5.593 RESID 37 (C): HA 4.095 4.095 4.909 -0.814 RESID 37 (C): C 173.688 173.688 173.684 0.004 RESID 37 (C): CA 55.634 55.634 58.823 -3.189 RESID 37 (C): CB 45.854 45.854 29.297 16.557 RESID 37 (C): H 8.632 8.632 8.492 0.140 RESID 38 (F): N 128.190 128.190 124.801 3.389 RESID 38 (F): HA 4.275 4.275 4.153 0.122 RESID 38 (F): C 176.261 176.261 176.501 -0.240 RESID 38 (F): CA 59.067 59.067 58.382 0.685 RESID 38 (F): CB 36.576 36.576 37.896 -1.320 RESID 38 (F): H 9.018 9.018 9.375 -0.357 RESID 39 (G): N 104.504 104.504 106.998 -2.494 RESID 39 (G): C 174.173 174.173 174.506 -0.333 RESID 39 (G): CA 45.112 45.112 45.218 -0.106 RESID 39 (G): H 8.566 8.566 8.505 0.061 RESID 40 (S): N 116.201 116.201 120.817 -4.616 RESID 40 (S): HA 4.529 4.529 4.375 0.154 RESID 40 (S): C 173.873 173.873 174.316 -0.443 RESID 40 (S): CA 57.436 57.436 58.629 -1.193 RESID 40 (S): CB 63.718 63.718 63.660 0.058 RESID 40 (S): H 7.533 7.533 8.141 -0.608 RESID 41 (K): N 127.456 127.456 126.542 0.914 RESID 41 (K): HA 4.056 4.056 4.114 -0.058 RESID 41 (K): C 176.632 176.632 175.967 0.665 RESID 41 (K): CA 56.409 56.409 56.634 -0.225 RESID 41 (K): CB 32.169 32.169 33.026 -0.857 RESID 41 (K): H 8.768 8.768 8.494 0.274 RESID 42 (L): N 128.016 128.016 124.870 3.146 RESID 42 (L): HA 4.120 4.120 4.431 -0.311 RESID 42 (L): CA 52.010 52.010 51.375 0.635 RESID 42 (L): CB 40.680 40.680 40.581 0.099 RESID 42 (L): H 8.304 8.304 8.042 0.262 RESID 43 (P): HA 4.453 4.453 4.218 0.234 RESID 43 (P): CA 62.807 62.807 63.863 -1.056 RESID 43 (P): CB 29.625 29.625 31.695 -2.070 RESID 44 (Y): N 116.871 116.871 115.515 1.356 RESID 44 (Y): HA 4.689 4.689 4.843 -0.154 RESID 44 (Y): C 175.239 175.239 174.965 0.274 RESID 44 (Y): CA 53.718 53.718 54.718 -1.000 RESID 44 (Y): CB 38.637 38.637 40.024 -1.387 RESID 44 (Y): H 6.311 6.311 6.661 -0.350 RESID 45 (E): N 118.221 118.221 119.561 -1.340 RESID 45 (E): HA 4.138 4.138 4.478 -0.340 RESID 45 (E): C 176.282 176.282 175.156 1.126 RESID 45 (E): CA 57.502 57.502 56.029 1.473 RESID 45 (E): CB 31.105 31.105 30.456 0.649 RESID 45 (E): H 8.591 8.591 8.713 -0.122 RESID 46 (L): N 119.826 119.826 118.834 0.992 RESID 46 (L): HA 4.974 4.974 5.279 -0.305 RESID 46 (L): C 175.420 175.420 176.178 -0.758 RESID 46 (L): CA 53.202 53.202 53.367 -0.165 RESID 46 (L): CB 43.587 43.587 45.536 -1.949 RESID 46 (L): H 8.176 8.176 7.518 0.658 RESID 47 (S): N 111.561 111.561 113.099 -1.538 RESID 47 (S): HA 5.020 5.020 4.539 0.481 RESID 47 (S): C 173.833 173.833 172.345 1.488 RESID 47 (S): CA 53.006 53.006 56.968 -3.962 RESID 47 (S): CB 64.691 64.691 65.389 -0.698 RESID 47 (S): H 7.924 7.924 8.327 -0.403 RESID 48 (S): N 111.459 111.459 121.227 -9.768 RESID 48 (S): HA 4.841 4.841 4.790 0.051 RESID 48 (S): C 175.602 175.602 175.199 0.403 RESID 48 (S): CA 57.388 57.388 55.278 2.110 RESID 48 (S): CB 66.333 66.333 63.310 3.022 RESID 48 (S): H 8.628 8.628 8.746 -0.118 RESID 49 (L): N 128.995 128.995 130.866 -1.871 RESID 49 (L): HA 4.383 4.383 4.378 0.005 RESID 49 (L): C 179.571 179.571 177.927 1.644 RESID 49 (L): CA 56.032 56.032 56.978 -0.946 RESID 49 (L): CB 41.904 41.904 41.578 0.327 RESID 49 (L): H 9.519 9.519 9.226 0.293 RESID 50 (D): N 115.013 115.013 119.658 -4.645 RESID 50 (D): HA 4.168 4.168 4.376 -0.208 RESID 50 (D): C 176.486 176.486 178.463 -1.977 RESID 50 (D): CA 58.352 58.352 56.572 1.780 RESID 50 (D): CB 41.259 41.259 40.710 0.549 RESID 50 (D): H 8.191 8.191 7.921 0.270 RESID 51 (L): N 118.298 118.298 118.269 0.029 RESID 51 (L): HA 4.329 4.329 4.106 0.223 RESID 51 (L): C 175.556 175.556 177.096 -1.540 RESID 51 (L): CA 54.483 54.483 56.639 -2.156 RESID 51 (L): CB 39.219 39.219 42.455 -3.236 RESID 51 (L): H 8.732 8.732 7.635 1.097 RESID 52 (T): N 106.427 106.427 108.340 -1.913 RESID 52 (T): HA 2.784 2.784 4.408 -1.624 RESID 52 (T): C 172.812 172.812 173.307 -0.495 RESID 52 (T): CA 58.759 58.759 60.214 -1.455 RESID 52 (T): CB 71.985 71.985 71.358 0.627 RESID 52 (T): H 7.574 7.574 7.418 0.156 RESID 53 (D): HA 4.398 4.398 4.709 -0.311 RESID 53 (D): CA 52.757 52.757 53.152 -0.395 RESID 53 (D): CB 40.737 40.737 40.788 -0.051 RESID 54 (F): N 117.929 117.929 117.810 0.119 RESID 54 (F): HA 4.498 4.498 4.813 -0.315 RESID 54 (F): C 176.169 176.169 176.363 -0.194 RESID 54 (F): CA 57.477 57.477 57.392 0.085 RESID 54 (F): CB 39.270 39.270 39.804 -0.534 RESID 54 (F): H 7.575 7.575 7.591 -0.016 RESID 55 (H): N 115.333 115.333 116.678 -1.345 RESID 55 (H): HA 4.585 4.585 4.786 -0.201 RESID 55 (H): C 175.080 175.080 174.371 0.709 RESID 55 (H): CA 56.439 56.439 56.050 0.389 RESID 55 (H): CB 31.104 31.104 31.026 0.078 RESID 55 (H): H 9.230 9.230 9.029 0.201 RESID 56 (T): N 106.891 106.891 111.021 -4.130 RESID 56 (T): HA 4.528 4.528 4.271 0.257 RESID 56 (T): C 173.696 173.696 174.112 -0.416 RESID 56 (T): CA 58.725 58.725 60.789 -2.064 RESID 56 (T): CB 72.851 72.851 69.953 2.898 RESID 56 (T): H 7.343 7.343 7.362 -0.019 RESID 57 (E): N 121.798 121.798 124.285 -2.487 RESID 57 (E): HA 3.611 3.611 3.947 -0.336 RESID 57 (E): C 178.417 178.417 178.252 0.165 RESID 57 (E): CA 59.380 59.380 60.253 -0.873 RESID 57 (E): CB 29.873 29.873 29.700 0.173 RESID 57 (E): H 8.841 8.841 8.763 0.078 RESID 58 (K): N 121.091 121.091 118.307 2.784 RESID 58 (K): HA 3.903 3.903 3.885 0.018 RESID 58 (K): C 177.745 177.745 178.510 -0.765 RESID 58 (K): CA 59.470 59.470 59.349 0.121 RESID 58 (K): CB 32.130 32.130 31.777 0.353 RESID 58 (K): H 8.307 8.307 7.675 0.632 RESID 59 (E): N 117.790 117.790 119.758 -1.968 RESID 59 (E): HA 3.852 3.852 3.924 -0.072 RESID 59 (E): C 178.051 178.051 178.348 -0.297 RESID 59 (E): CA 59.094 59.094 58.980 0.115 RESID 59 (E): CB 30.468 30.468 29.112 1.356 RESID 59 (E): H 7.537 7.537 7.430 0.107 RESID 60 (L): N 118.763 118.763 120.585 -1.822 RESID 60 (L): HA 3.211 3.211 2.792 0.419 RESID 60 (L): C 178.070 178.070 178.216 -0.146 RESID 60 (L): CA 59.007 59.007 57.039 1.968 RESID 60 (L): CB 42.750 42.750 41.745 1.005 RESID 60 (L): H 7.321 7.321 7.074 0.247 RESID 61 (N): N 116.987 116.987 116.155 0.832 RESID 61 (N): HA 4.127 4.127 4.276 -0.149 RESID 61 (N): C 177.689 177.689 177.379 0.310 RESID 61 (N): CA 57.310 57.310 55.961 1.349 RESID 61 (N): CB 39.288 39.288 38.561 0.727 RESID 61 (N): H 8.335 8.335 7.986 0.349 RESID 62 (D): N 120.935 120.935 120.232 0.703 RESID 62 (D): HA 4.306 4.306 4.430 -0.124 RESID 62 (D): C 178.868 178.868 178.365 0.503 RESID 62 (D): CA 57.510 57.510 56.715 0.795 RESID 62 (D): CB 39.596 39.596 40.780 -1.184 RESID 62 (D): H 8.376 8.376 7.877 0.499 RESID 63 (K): N 119.626 119.626 120.982 -1.356 RESID 63 (K): HA 4.168 4.168 4.091 0.077 RESID 63 (K): C 179.458 179.458 178.810 0.648 RESID 63 (K): CA 55.698 55.698 58.958 -3.260 RESID 63 (K): CB 31.082 31.082 32.213 -1.131 RESID 63 (K): H 7.748 7.748 7.714 0.034 RESID 64 (L): N 120.255 120.255 120.172 0.083 RESID 64 (L): HA 3.688 3.688 4.058 -0.370 RESID 64 (L): C 178.732 178.732 178.478 0.254 RESID 64 (L): CA 57.722 57.722 58.757 -1.035 RESID 64 (L): CB 41.236 41.236 41.779 -0.543 RESID 64 (L): H 8.221 8.221 7.594 0.627 RESID 65 (N): N 113.630 113.630 116.941 -3.311 RESID 65 (N): HA 4.580 4.580 4.217 0.363 RESID 65 (N): C 178.394 178.394 177.599 0.795 RESID 65 (N): CA 55.628 55.628 56.561 -0.933 RESID 65 (N): CB 38.269 38.269 37.966 0.303 RESID 65 (N): H 7.482 7.482 7.782 -0.300 RESID 66 (D): N 120.683 120.683 119.944 0.739 RESID 66 (D): HA 4.482 4.482 4.453 0.029 RESID 66 (D): C 179.095 179.095 179.115 -0.020 RESID 66 (D): CA 56.623 56.623 57.240 -0.617 RESID 66 (D): CB 39.883 39.883 41.007 -1.124 RESID 66 (D): H 7.834 7.834 8.066 -0.232 RESID 67 (Y): N 116.512 116.512 121.151 -4.639 RESID 67 (Y): HA 3.984 3.984 4.388 -0.404 RESID 67 (Y): C 176.554 176.554 177.909 -1.355 RESID 67 (Y): CA 62.142 62.142 60.742 1.400 RESID 67 (Y): CB 37.436 37.436 38.199 -0.763 RESID 67 (Y): H 8.132 8.132 7.800 0.332 RESID 68 (Y): N 118.786 118.786 120.497 -1.711 RESID 68 (Y): HA 3.632 3.632 3.220 0.412 RESID 68 (Y): C 177.915 177.915 177.629 0.286 RESID 68 (Y): CA 61.395 61.395 61.940 -0.545 RESID 68 (Y): CB 37.345 37.345 37.439 -0.094 RESID 68 (Y): H 7.558 7.558 8.491 -0.933 RESID 69 (A): N 120.715 120.715 121.872 -1.157 RESID 69 (A): HA 3.935 3.935 3.925 0.010 RESID 69 (A): C 179.390 179.390 179.224 0.166 RESID 69 (A): CA 54.015 54.015 54.601 -0.586 RESID 69 (A): CB 18.529 18.529 17.748 0.781 RESID 69 (A): H 7.453 7.453 7.719 -0.266 RESID 70 (L): N 117.212 117.212 119.310 -2.098 RESID 70 (L): HA 3.765 3.765 3.883 -0.118 RESID 70 (L): C 177.280 177.280 177.895 -0.615 RESID 70 (L): CA 56.634 56.634 56.847 -0.213 RESID 70 (L): CB 41.045 41.045 41.731 -0.686 RESID 70 (L): H 7.764 7.764 8.097 -0.333 RESID 71 (K): N 118.756 118.756 118.695 0.061 RESID 71 (K): HA 3.039 3.039 3.564 -0.525 RESID 71 (K): C 177.121 177.121 177.862 -0.741 RESID 71 (K): CA 58.865 58.865 58.799 0.066 RESID 71 (K): CB 31.247 31.247 31.081 0.166 RESID 71 (K): H 7.001 7.001 8.008 -1.007 RESID 72 (H): N 113.331 113.331 118.420 -5.089 RESID 72 (H): HA 4.304 4.304 4.238 0.066 RESID 72 (H): C 174.232 174.232 176.028 -1.796 RESID 72 (H): CA 57.245 57.245 57.844 -0.599 RESID 72 (H): CB 30.221 30.221 30.254 -0.033 RESID 72 (H): H 6.973 6.973 7.482 -0.509 RESID 73 (V): N 121.486 121.486 120.515 0.971 RESID 73 (V): HA 4.531 4.531 4.351 0.180 RESID 73 (V): CA 59.159 59.159 59.928 -0.769 RESID 73 (V): CB 30.604 30.604 32.807 -2.203 RESID 73 (V): H 7.821 7.821 7.869 -0.048 RESID 74 (P): HA 4.070 4.070 4.675 -0.605 RESID 74 (P): CA 66.637 66.637 65.171 1.466 RESID 74 (P): CB 32.212 32.212 32.150 0.062 RESID 75 (K): N 116.832 116.832 120.055 -3.223 RESID 75 (K): HA 4.099 4.099 4.168 -0.069 RESID 75 (K): C 180.048 180.048 178.277 1.771 RESID 75 (K): CA 59.398 59.398 59.014 0.384 RESID 75 (K): CB 31.296 31.296 31.469 -0.173 RESID 75 (K): H 9.234 9.234 8.668 0.566 RESID 76 (C): N 116.333 116.333 117.239 -0.906 RESID 76 (C): HA 4.320 4.320 4.624 -0.304 RESID 76 (C): C 175.012 175.012 176.442 -1.430 RESID 76 (C): CA 58.297 58.297 60.708 -2.411 RESID 76 (C): CB 38.803 38.803 26.928 11.875 RESID 76 (C): H 7.496 7.496 8.165 -0.669 RESID 77 (W): N 119.987 119.987 123.010 -3.023 RESID 77 (W): HA 4.452 4.452 4.259 0.193 RESID 77 (W): C 177.462 177.462 177.916 -0.454 RESID 77 (W): CA 58.821 58.821 60.056 -1.235 RESID 77 (W): CB 30.425 30.425 29.148 1.277 RESID 77 (W): H 8.254 8.254 8.533 -0.279 RESID 78 (A): N 116.093 116.093 119.764 -3.671 RESID 78 (A): HA 3.736 3.736 3.504 0.232 RESID 78 (A): C 178.845 178.845 178.882 -0.037 RESID 78 (A): CA 54.188 54.188 53.867 0.320 RESID 78 (A): CB 18.323 18.323 17.680 0.643 RESID 78 (A): H 7.968 7.968 7.957 0.011 RESID 79 (A): N 116.351 116.351 120.379 -4.028 RESID 79 (A): HA 4.147 4.147 4.164 -0.017 RESID 79 (A): C 178.414 178.414 178.076 0.338 RESID 79 (A): CA 53.243 53.243 54.077 -0.834 RESID 79 (A): CB 19.832 19.832 18.961 0.871 RESID 79 (A): H 6.929 6.929 7.137 -0.208 RESID 80 (I): N 115.150 115.150 117.224 -2.074 RESID 80 (I): HA 4.218 4.218 4.205 0.013 RESID 80 (I): C 176.350 176.350 176.151 0.199 RESID 80 (I): CA 62.069 62.069 59.863 2.206 RESID 80 (I): CB 39.375 39.375 38.014 1.361 RESID 80 (I): H 8.695 8.695 7.463 1.232 RESID 81 (Q): N 122.564 122.564 121.477 1.087 RESID 81 (Q): HA 3.332 3.332 3.869 -0.537 RESID 81 (Q): C 173.470 173.470 175.599 -2.129 RESID 81 (Q): CA 61.829 61.829 61.116 0.713 RESID 81 (Q): CB 25.973 25.973 26.835 -0.863 RESID 81 (Q): H 7.315 7.315 7.322 -0.007 RESID 82 (P): HA 4.076 4.076 4.199 -0.123 RESID 82 (P): CA 65.894 65.894 64.840 1.054 RESID 82 (P): CB 30.481 30.481 31.402 -0.921 RESID 83 (F): N 119.137 119.137 119.516 -0.379 RESID 83 (F): HA 4.289 4.289 4.311 -0.022 RESID 83 (F): C 175.919 175.919 175.894 0.025 RESID 83 (F): CA 59.712 59.712 57.149 2.563 RESID 83 (F): CB 39.329 39.329 38.750 0.579 RESID 83 (F): H 6.892 6.892 7.809 -0.917 RESID 84 (L): N 116.693 116.693 119.542 -2.849 RESID 84 (L): HA 3.611 3.611 3.400 0.211 RESID 84 (L): C 180.297 180.297 178.122 2.175 RESID 84 (L): CA 57.952 57.952 57.473 0.479 RESID 84 (L): CB 41.645 41.645 40.449 1.196 RESID 84 (L): H 8.589 8.589 7.684 0.905 RESID 85 (C): N 115.085 115.085 115.499 -0.414 RESID 85 (C): HA 4.127 4.127 4.421 -0.294 RESID 85 (C): C 175.556 175.556 176.031 -0.475 RESID 85 (C): CA 57.678 57.678 60.381 -2.703 RESID 85 (C): CB 39.396 39.396 27.774 11.621 RESID 85 (C): H 8.001 8.001 7.230 0.771 RESID 86 (A): N 121.743 121.743 121.721 0.022 RESID 86 (A): HA 3.922 3.922 4.286 -0.364 RESID 86 (A): C 177.745 177.745 177.162 0.583 RESID 86 (A): CA 54.306 54.306 53.584 0.722 RESID 86 (A): CB 18.778 18.778 18.456 0.323 RESID 86 (A): H 7.671 7.671 7.538 0.133 RESID 87 (V): N 115.667 115.667 116.167 -0.500 RESID 87 (V): HA 3.735 3.735 3.465 0.270 RESID 87 (V): C 175.806 175.806 175.177 0.629 RESID 87 (V): CA 64.622 64.622 62.952 1.670 RESID 87 (V): CB 32.936 32.936 31.797 1.139 RESID 87 (V): H 7.460 7.460 7.036 0.424 RESID 88 (F): N 115.306 115.306 116.383 -1.077 RESID 88 (F): HA 4.048 4.048 4.609 -0.561 RESID 88 (F): C 176.192 176.192 175.421 0.771 RESID 88 (F): CA 60.420 60.420 58.127 2.293 RESID 88 (F): CB 40.182 40.182 40.199 -0.017 RESID 88 (F): H 8.930 8.930 6.988 1.942 RESID 89 (K): N 115.470 115.470 119.627 -4.157 RESID 89 (K): HA 4.816 4.816 4.864 -0.048 RESID 89 (K): C 184.176 184.176 173.586 10.590 RESID 89 (K): CA 53.428 53.428 53.326 0.102 RESID 89 (K): CB 33.274 33.274 32.328 0.946 RESID 89 (K): H 7.802 7.802 7.718 0.084 RESID 90 (P): HA 4.250 4.250 4.280 -0.030 RESID 90 (P): CA 62.682 62.682 62.413 0.269 RESID 90 (P): CB 32.358 32.358 32.581 -0.223 RESID 91 (K): N 122.391 122.391 122.419 -0.028 RESID 91 (K): HA 3.039 3.039 2.897 0.142 RESID 91 (K): C 173.356 173.356 175.414 -2.058 RESID 91 (K): CA 58.027 58.027 55.827 2.200 RESID 91 (K): CB 31.285 31.285 31.340 -0.055 RESID 91 (K): H 8.537 8.537 8.328 0.209 RESID 92 (C): N 127.562 127.562 127.277 0.285 RESID 92 (C): HA 5.391 5.391 4.801 0.590 RESID 92 (C): C 171.655 171.655 173.920 -2.265 RESID 92 (C): CA 53.804 53.804 57.588 -3.784 RESID 92 (C): CB 41.219 41.219 26.503 14.716 RESID 92 (C): H 7.037 7.037 7.933 -0.896 RESID 93 (E): N 124.483 124.483 127.710 -3.227 RESID 93 (E): HA 4.492 4.492 4.686 -0.194 RESID 93 (E): C 173.371 173.371 174.968 -1.597 RESID 93 (E): CA 54.874 54.874 54.142 0.733 RESID 93 (E): CB 34.630 34.630 32.224 2.406 RESID 93 (E): H 9.401 9.401 7.940 1.461 RESID 94 (K): N 122.694 122.694 120.725 1.969 RESID 94 (K): HA 4.581 4.581 4.701 -0.120 RESID 94 (K): C 176.509 176.509 176.319 0.190 RESID 94 (K): CA 55.856 55.856 55.465 0.391 RESID 94 (K): CB 31.809 31.809 33.119 -1.310 RESID 94 (K): H 8.526 8.526 8.532 -0.006 RESID 95 (I): N 128.382 128.382 127.079 1.303 RESID 95 (I): HA 4.049 4.049 4.107 -0.058 RESID 95 (I): C 176.337 176.337 175.899 0.438 RESID 95 (I): CA 60.847 60.847 60.802 0.045 RESID 95 (I): CB 39.625 39.625 37.938 1.687 RESID 95 (I): H 9.001 9.001 8.547 0.454 RESID 96 (N): N 127.596 127.596 127.493 0.103 RESID 96 (N): HA 4.212 4.212 4.427 -0.215 RESID 96 (N): C 175.496 175.496 175.132 0.364 RESID 96 (N): CA 53.970 53.970 53.522 0.448 RESID 96 (N): CB 37.238 37.238 38.064 -0.826 RESID 96 (N): H 9.474 9.474 9.316 0.158 RESID 97 (G): N 101.656 101.656 102.833 -1.177 RESID 97 (G): C 173.651 173.651 173.557 0.094 RESID 97 (G): CA 45.167 45.167 44.840 0.327 RESID 97 (G): H 8.476 8.476 8.179 0.297 RESID 98 (E): N 120.042 120.042 120.542 -0.500 RESID 98 (E): HA 4.587 4.587 4.472 0.115 RESID 98 (E): C 174.422 174.422 174.971 -0.549 RESID 98 (E): CA 54.294 54.294 54.465 -0.171 RESID 98 (E): CB 32.934 32.934 31.743 1.191 RESID 98 (E): H 7.591 7.591 7.571 0.020 RESID 99 (D): N 126.603 126.603 127.752 -1.149 RESID 99 (D): HA 4.340 4.340 4.540 -0.200 RESID 99 (D): C 176.214 176.214 175.673 0.541 RESID 99 (D): CA 55.408 55.408 56.146 -0.738 RESID 99 (D): CB 41.629 41.629 40.446 1.183 RESID 99 (D): H 8.489 8.489 8.773 -0.284 RESID 100 (M): N 121.977 121.977 121.659 0.318 RESID 100 (M): HA 4.911 4.911 5.404 -0.493 RESID 100 (M): C 172.900 172.900 175.077 -2.177 RESID 100 (M): CA 53.649 53.649 53.608 0.041 RESID 100 (M): CB 35.529 35.529 36.924 -1.395 RESID 100 (M): H 8.853 8.853 8.773 0.080 RESID 101 (V): N 119.963 119.963 111.686 8.277 RESID 101 (V): HA 4.814 4.814 4.433 0.381 RESID 101 (V): C 172.991 172.991 173.854 -0.863 RESID 101 (V): CA 58.203 58.203 59.706 -1.503 RESID 101 (V): CB 34.629 34.629 34.709 -0.080 RESID 101 (V): H 8.964 8.964 8.099 0.865 RESID 102 (Y): N 125.849 125.849 122.180 3.669 RESID 102 (Y): HA 4.444 4.444 4.809 -0.365 RESID 102 (Y): C 176.464 176.464 175.931 0.533 RESID 102 (Y): CA 57.549 57.549 57.103 0.446 RESID 102 (Y): CB 38.274 38.274 38.007 0.267 RESID 102 (Y): H 8.137 8.137 7.773 0.364 RESID 103 (L): N 123.151 123.151 126.715 -3.564 RESID 103 (L): HA 4.683 4.683 4.363 0.320 RESID 103 (L): CA 52.426 52.426 54.369 -1.943 RESID 103 (L): CB 42.038 42.038 41.765 0.273 RESID 103 (L): H 8.308 8.308 7.868 0.440 RESID 104 (P): HA 4.678 4.678 4.401 0.277 RESID 104 (P): CA 61.704 61.704 62.605 -0.901 RESID 104 (P): CB 32.020 32.020 32.407 -0.388 RESID 105 (S): N 113.955 113.955 118.369 -4.414 RESID 105 (S): HA 4.632 4.632 4.427 0.205 RESID 105 (S): C 175.473 175.473 176.227 -0.754 RESID 105 (S): CA 56.324 56.324 57.445 -1.121 RESID 105 (S): CB 65.193 65.193 64.308 0.885 RESID 105 (S): H 7.668 7.668 8.292 -0.624 RESID 106 (Y): N 122.582 122.582 120.741 1.841 RESID 106 (Y): HA 3.724 3.724 3.914 -0.190 RESID 106 (Y): C 178.116 178.116 177.521 0.595 RESID 106 (Y): CA 62.057 62.057 60.652 1.405 RESID 106 (Y): CB 37.925 37.925 37.362 0.563 RESID 106 (Y): H 8.492 8.492 9.009 -0.517 RESID 107 (E): N 118.362 118.362 119.249 -0.887 RESID 107 (E): HA 3.846 3.846 3.485 0.361 RESID 107 (E): C 177.421 177.421 178.599 -1.178 RESID 107 (E): CA 58.867 58.867 59.004 -0.137 RESID 107 (E): CB 28.969 28.969 28.722 0.247 RESID 107 (E): H 8.503 8.503 7.958 0.545 RESID 108 (M): N 116.221 116.221 118.184 -1.963 RESID 108 (M): HA 3.708 3.708 3.873 -0.165 RESID 108 (M): C 176.804 176.804 177.804 -1.000 RESID 108 (M): CA 58.648 58.648 58.752 -0.104 RESID 108 (M): CB 33.058 33.058 32.253 0.805 RESID 108 (M): H 7.409 7.409 7.804 -0.395 RESID 109 (C): N 114.131 114.131 115.446 -1.315 RESID 109 (C): HA 3.857 3.857 3.719 0.138 RESID 109 (C): C 178.047 178.047 177.010 1.037 RESID 109 (C): CA 58.737 58.737 60.377 -1.640 RESID 109 (C): CB 35.006 35.006 26.025 8.981 RESID 109 (C): H 6.817 6.817 7.647 -0.830 RESID 110 (R): N 124.629 124.629 121.666 2.963 RESID 110 (R): HA 3.376 3.376 3.984 -0.608 RESID 110 (R): C 179.435 179.435 177.858 1.577 RESID 110 (R): CA 59.641 59.641 58.843 0.798 RESID 110 (R): CB 29.273 29.273 29.489 -0.216 RESID 110 (R): H 8.885 8.885 7.614 1.271 RESID 111 (I): N 113.379 113.379 117.760 -4.381 RESID 111 (I): HA 3.796 3.796 3.740 0.056 RESID 111 (I): C 175.624 175.624 177.414 -1.790 RESID 111 (I): CA 63.811 63.811 64.140 -0.329 RESID 111 (I): CB 38.229 38.229 36.658 1.571 RESID 111 (I): H 7.422 7.422 7.843 -0.421 RESID 112 (T): N 109.403 109.403 109.434 -0.031 RESID 112 (T): HA 3.889 3.889 4.245 -0.356 RESID 112 (T): C 175.798 175.798 175.995 -0.197 RESID 112 (T): CA 62.856 62.856 64.621 -1.765 RESID 112 (T): CB 70.168 70.168 69.515 0.653 RESID 112 (T): H 7.574 7.574 7.494 0.080 RESID 113 (M): N 119.638 119.638 121.609 -1.971 RESID 113 (M): HA 3.541 3.541 4.418 -0.877 RESID 113 (M): C 177.174 177.174 178.226 -1.052 RESID 113 (M): CA 60.235 60.235 59.101 1.134 RESID 113 (M): CB 32.338 32.338 32.417 -0.079 RESID 113 (M): H 7.152 7.152 7.779 -0.627 RESID 114 (E): N 117.224 117.224 119.299 -2.075 RESID 114 (E): HA 4.114 4.114 4.163 -0.049 RESID 114 (E): CA 60.422 60.422 61.014 -0.592 RESID 114 (E): CB 26.103 26.103 28.056 -1.953 RESID 114 (E): H 8.580 8.580 7.770 0.810 RESID 115 (P): HA 4.304 4.304 4.392 -0.088 RESID 115 (P): CA 65.128 65.128 64.153 0.975 RESID 115 (P): CB 31.141 31.141 31.996 -0.855 RESID 116 (C): N 111.879 111.879 121.473 -9.594 RESID 116 (C): HA 4.679 4.679 4.858 -0.179 RESID 116 (C): C 174.808 174.808 175.163 -0.355 RESID 116 (C): CA 54.060 54.060 58.057 -3.997 RESID 116 (C): CB 42.879 42.879 25.735 17.144 RESID 116 (C): H 7.208 7.208 8.270 -1.062 RESID 117 (R): N 123.750 123.750 124.628 -0.878 RESID 117 (R): HA 3.161 3.161 4.379 -1.218 RESID 117 (R): C 178.210 178.210 177.431 0.779 RESID 117 (R): CA 59.743 59.743 58.045 1.698 RESID 117 (R): CB 29.486 29.486 30.367 -0.881 RESID 117 (R): H 7.436 7.436 8.286 -0.850 RESID 118 (I): N 116.384 116.384 117.797 -1.413 RESID 118 (I): HA 4.000 4.000 3.851 0.149 RESID 118 (I): C 176.577 176.577 176.457 0.120 RESID 118 (I): CA 63.166 63.166 62.924 0.242 RESID 118 (I): CB 37.781 37.781 36.841 0.940 RESID 118 (I): H 8.130 8.130 8.287 -0.157 RESID 119 (L): N 119.738 119.738 118.167 1.571 RESID 119 (L): HA 4.540 4.540 4.158 0.382 RESID 119 (L): C 178.346 178.346 177.407 0.939 RESID 119 (L): CA 54.697 54.697 53.970 0.727 RESID 119 (L): CB 42.872 42.872 40.521 2.351 RESID 119 (L): H 7.771 7.771 7.371 0.400 RESID 120 (Y): N 121.945 121.945 116.682 5.263 RESID 120 (Y): HA 4.125 4.125 4.256 -0.131 RESID 120 (Y): C 176.169 176.169 175.493 0.676 RESID 120 (Y): CA 59.682 59.682 59.133 0.549 RESID 120 (Y): CB 37.180 37.180 37.917 -0.737 RESID 120 (Y): H 7.886 7.886 7.202 0.684 RESID 121 (N): N 115.992 115.992 112.699 3.293 RESID 121 (N): HA 4.885 4.885 4.758 0.127 RESID 121 (N): C 175.612 175.612 174.085 1.527 RESID 121 (N): CA 52.670 52.670 53.164 -0.494 RESID 121 (N): CB 38.058 38.058 38.284 -0.226 RESID 121 (N): H 8.228 8.228 8.261 -0.033 RESID 122 (T): N 109.094 109.094 114.976 -5.882 RESID 122 (T): HA 4.682 4.682 4.569 0.113 RESID 122 (T): C 175.844 175.844 174.835 1.009 RESID 122 (T): CA 61.815 61.815 59.966 1.849 RESID 122 (T): CB 72.484 72.484 70.163 2.321 RESID 122 (T): H 7.649 7.649 7.521 0.128 RESID 123 (T): N 112.067 112.067 121.285 -9.218 RESID 123 (T): HA 4.026 4.026 4.582 -0.556 RESID 123 (T): C 175.033 175.033 174.046 0.987 RESID 123 (T): CA 63.174 63.174 61.448 1.726 RESID 123 (T): CB 68.529 68.529 67.732 0.797 RESID 123 (T): H 8.261 8.261 8.757 -0.496 RESID 124 (F): N 118.139 118.139 123.671 -5.532 RESID 124 (F): HA 4.153 4.153 4.241 -0.088 RESID 124 (F): C 175.398 175.398 174.418 0.980 RESID 124 (F): CA 59.890 59.890 58.230 1.660 RESID 124 (F): CB 39.668 39.668 40.521 -0.853 RESID 124 (F): H 7.764 7.764 7.837 -0.073 RESID 125 (F): N 118.447 118.447 117.111 1.336 RESID 125 (F): HA 4.662 4.662 4.912 -0.250 RESID 125 (F): CA 56.245 56.245 54.776 1.469 RESID 125 (F): CB 38.810 38.810 39.052 -0.242 RESID 125 (F): H 7.670 7.670 7.866 -0.196 RESID 126 (P): HA 4.398 4.398 4.304 0.094 RESID 126 (P): CA 62.432 62.432 65.350 -2.917 RESID 126 (P): CB 32.670 32.670 32.305 0.365 RESID 127 (K): N 118.753 118.753 118.532 0.221 RESID 127 (K): HA 3.580 3.580 4.098 -0.518 RESID 127 (K): C 177.977 177.977 178.868 -0.891 RESID 127 (K): CA 60.279 60.279 59.585 0.694 RESID 127 (K): CB 31.599 31.599 31.512 0.087 RESID 127 (K): H 8.565 8.565 8.325 0.240 RESID 128 (F): N 110.638 110.638 118.355 -7.717 RESID 128 (F): HA 4.481 4.481 4.655 -0.174 RESID 128 (F): C 173.946 173.946 176.383 -2.437 RESID 128 (F): CA 57.841 57.841 59.925 -2.084 RESID 128 (F): CB 36.807 36.807 39.445 -2.638 RESID 128 (F): H 6.795 6.795 7.974 -1.179 RESID 129 (L): N 119.653 119.653 119.786 -0.133 RESID 129 (L): HA 4.710 4.710 3.459 1.251 RESID 129 (L): C 175.398 175.398 177.507 -2.109 RESID 129 (L): CA 53.169 53.169 56.614 -3.445 RESID 129 (L): CB 44.901 44.901 42.341 2.560 RESID 129 (L): H 7.204 7.204 8.082 -0.878 RESID 130 (R): N 116.807 116.807 114.801 2.006 RESID 130 (R): HA 4.328 4.328 4.001 0.327 RESID 130 (R): C 177.099 177.099 174.972 2.127 RESID 130 (R): CA 55.250 55.250 56.723 -1.473 RESID 130 (R): CB 30.355 30.355 27.390 2.965 RESID 130 (R): H 7.090 7.090 8.114 -1.024 RESID 131 (C): N 117.271 117.271 117.100 0.171 RESID 131 (C): HA 4.588 4.588 4.676 -0.088 RESID 131 (C): C 175.022 175.022 173.492 1.530 RESID 131 (C): CA 54.449 54.449 56.743 -2.294 RESID 131 (C): CB 34.958 34.958 29.565 5.393 RESID 131 (C): H 8.210 8.210 8.023 0.187 RESID 132 (N): N 120.232 120.232 126.217 -5.985 RESID 132 (N): HA 4.811 4.811 4.713 0.098 RESID 132 (N): C 175.080 175.080 174.829 0.251 RESID 132 (N): CA 53.188 53.188 53.189 -0.001 RESID 132 (N): CB 40.003 40.003 39.302 0.701 RESID 132 (N): H 7.801 7.801 8.545 -0.744 RESID 133 (E): N 123.435 123.435 120.358 3.077 RESID 133 (E): HA 4.225 4.225 4.341 -0.116 RESID 133 (E): C 176.447 176.447 177.497 -1.050 RESID 133 (E): CA 57.928 57.928 56.990 0.938 RESID 133 (E): CB 29.822 29.822 30.356 -0.534 RESID 133 (E): H 9.086 9.086 8.745 0.341 RESID 134 (T): N 113.403 113.403 113.432 -0.029 RESID 134 (T): HA 3.964 3.964 4.175 -0.211 RESID 134 (T): C 174.853 174.853 175.643 -0.790 RESID 134 (T): CA 63.694 63.694 64.198 -0.504 RESID 134 (T): CB 68.841 68.841 69.077 -0.236 RESID 134 (T): H 8.067 8.067 8.072 -0.005 RESID 135 (L): N 121.377 121.377 116.485 4.892 RESID 135 (L): HA 3.964 3.964 4.634 -0.670 RESID 135 (L): C 176.215 176.215 175.089 1.126 RESID 135 (L): CA 55.656 55.656 53.813 1.843 RESID 135 (L): CB 42.291 42.291 43.961 -1.670 RESID 135 (L): H 7.448 7.448 7.299 0.149 RESID 136 (F): N 117.704 117.704 118.559 -0.855 RESID 136 (F): HA 5.202 5.202 4.983 0.219 RESID 136 (F): C 179.412 179.412 174.209 5.203 RESID 136 (F): CA 53.495 53.495 54.557 -1.062 RESID 136 (F): CB 39.248 39.248 39.250 -0.002 RESID 136 (F): H 7.542 7.542 8.647 -1.105 RESID 137 (P): HA 4.528 4.528 4.599 -0.071 RESID 137 (P): CA 62.949 62.949 63.477 -0.528 RESID 137 (P): CB 32.242 32.242 32.420 -0.178 RESID 138 (T): N 114.025 114.025 110.050 3.975 RESID 138 (T): HA 4.324 4.324 4.139 0.185 RESID 138 (T): C 174.175 174.175 174.323 -0.148 RESID 138 (T): CA 61.863 61.863 62.113 -0.250 RESID 138 (T): CB 69.742 69.742 69.173 0.569 RESID 138 (T): H 8.452 8.452 8.020 0.432 N HA C CA CB H RESID 14 (L): -0.630 -0.040 1.884 -0.165 -1.897 0.417 RESID 15 (V): -2.337 0.290 0.379 -0.788 0.569 -0.094 RESID 16 (P): ----- -0.183 ----- -0.297 1.896 ----- RESID 17 (R): 0.645 -0.403 0.084 0.833 -2.097 0.381 RESID 18 (G): 3.912 ----- 0.754 1.269 ----- 0.173 RESID 19 (S): ----- 0.124 ----- 0.090 -0.164 ----- RESID 20 (H): -1.970 0.219 -0.659 -1.553 2.734 -0.716 RESID 21 (M): -0.788 -0.023 -0.062 -2.731 -2.807 0.511 RESID 22 (V): -3.795 0.351 0.549 -1.675 0.517 -0.129 RESID 23 (R): -2.624 0.000 -0.547 -0.612 1.630 0.515 RESID 24 (R): 1.236 0.200 0.844 1.185 1.560 -0.079 RESID 25 (A): 2.771 -0.110 -3.121 0.467 2.125 0.084 RESID 26 (R): -1.635 0.311 2.801 -0.769 -0.711 -0.355 RESID 27 (C): 6.762 0.812 1.984 -6.171 8.584 1.351 RESID 28 (Y): -3.243 -0.069 ----- 0.735 0.829 -0.043 RESID 29 (P): ----- 0.065 ----- -0.976 -0.782 ----- RESID 30 (T): -4.215 -0.151 -1.625 -2.920 0.702 -0.776 RESID 31 (S): 2.206 -0.055 0.475 0.136 0.682 0.440 RESID 32 (N): -1.124 -0.167 -0.224 -0.033 -1.259 0.121 RESID 33 (A): -1.854 -0.142 2.031 -0.256 -0.212 0.201 RESID 34 (T): -4.706 0.290 2.433 -1.394 0.637 -0.041 RESID 35 (N): -3.003 -0.063 -0.686 -1.506 -2.966 -0.682 RESID 36 (T): -8.815 0.484 1.107 -3.226 1.070 -0.905 RESID 37 (C): -5.593 -0.814 0.004 -3.189 16.557 0.140 RESID 38 (F): 3.389 0.122 -0.240 0.685 -1.320 -0.357 RESID 39 (G): -2.494 ----- -0.333 -0.106 ----- 0.061 RESID 40 (S): -4.616 0.154 -0.443 -1.193 0.058 -0.608 RESID 41 (K): 0.914 -0.058 0.665 -0.225 -0.857 0.274 RESID 42 (L): 3.146 -0.311 ----- 0.635 0.099 0.262 RESID 43 (P): ----- 0.234 ----- -1.056 -2.070 ----- RESID 44 (Y): 1.356 -0.154 0.274 -1.000 -1.387 -0.350 RESID 45 (E): -1.340 -0.340 1.126 1.473 0.649 -0.122 RESID 46 (L): 0.992 -0.305 -0.758 -0.165 -1.949 0.658 RESID 47 (S): -1.538 0.481 1.488 -3.962 -0.698 -0.403 RESID 48 (S): -9.768 0.051 0.403 2.110 3.022 -0.118 RESID 49 (L): -1.871 0.005 1.644 -0.946 0.327 0.293 RESID 50 (D): -4.645 -0.208 -1.977 1.780 0.549 0.270 RESID 51 (L): 0.029 0.223 -1.540 -2.156 -3.236 1.097 RESID 52 (T): -1.913 -1.624 -0.495 -1.455 0.627 0.156 RESID 53 (D): ----- -0.311 ----- -0.395 -0.051 ----- RESID 54 (F): 0.119 -0.315 -0.194 0.085 -0.534 -0.016 RESID 55 (H): -1.345 -0.201 0.709 0.389 0.078 0.201 RESID 56 (T): -4.130 0.257 -0.416 -2.064 2.898 -0.019 RESID 57 (E): -2.487 -0.336 0.165 -0.873 0.173 0.078 RESID 58 (K): 2.784 0.018 -0.765 0.121 0.353 0.632 RESID 59 (E): -1.968 -0.072 -0.297 0.115 1.356 0.107 RESID 60 (L): -1.822 0.419 -0.146 1.968 1.005 0.247 RESID 61 (N): 0.832 -0.149 0.310 1.349 0.727 0.349 RESID 62 (D): 0.703 -0.124 0.503 0.795 -1.184 0.499 RESID 63 (K): -1.356 0.077 0.648 -3.260 -1.131 0.034 RESID 64 (L): 0.083 -0.370 0.254 -1.035 -0.543 0.627 RESID 65 (N): -3.311 0.363 0.795 -0.933 0.303 -0.300 RESID 66 (D): 0.739 0.029 -0.020 -0.617 -1.124 -0.232 RESID 67 (Y): -4.639 -0.404 -1.355 1.400 -0.763 0.332 RESID 68 (Y): -1.711 0.412 0.286 -0.545 -0.094 -0.933 RESID 69 (A): -1.157 0.010 0.166 -0.586 0.781 -0.266 RESID 70 (L): -2.098 -0.118 -0.615 -0.213 -0.686 -0.333 RESID 71 (K): 0.061 -0.525 -0.741 0.066 0.166 -1.007 RESID 72 (H): -5.089 0.066 -1.796 -0.599 -0.033 -0.509 RESID 73 (V): 0.971 0.180 ----- -0.769 -2.203 -0.048 RESID 74 (P): ----- -0.605 ----- 1.466 0.062 ----- RESID 75 (K): -3.223 -0.069 1.771 0.384 -0.173 0.566 RESID 76 (C): -0.906 -0.304 -1.430 -2.411 11.875 -0.669 RESID 77 (W): -3.023 0.193 -0.454 -1.235 1.277 -0.279 RESID 78 (A): -3.671 0.232 -0.037 0.320 0.643 0.011 RESID 79 (A): -4.028 -0.017 0.338 -0.834 0.871 -0.208 RESID 80 (I): -2.074 0.013 0.199 2.206 1.361 1.232 RESID 81 (Q): 1.087 -0.537 -2.129 0.713 -0.863 -0.007 RESID 82 (P): ----- -0.123 ----- 1.054 -0.921 ----- RESID 83 (F): -0.379 -0.022 0.025 2.563 0.579 -0.917 RESID 84 (L): -2.849 0.211 2.175 0.479 1.196 0.905 RESID 85 (C): -0.414 -0.294 -0.475 -2.703 11.621 0.771 RESID 86 (A): 0.022 -0.364 0.583 0.722 0.323 0.133 RESID 87 (V): -0.500 0.270 0.629 1.670 1.139 0.424 RESID 88 (F): -1.077 -0.561 0.771 2.293 -0.017 1.942 RESID 89 (K): -4.157 -0.048 10.590 0.102 0.946 0.084 RESID 90 (P): ----- -0.030 ----- 0.269 -0.223 ----- RESID 91 (K): -0.028 0.142 -2.058 2.200 -0.055 0.209 RESID 92 (C): 0.285 0.590 -2.265 -3.784 14.716 -0.896 RESID 93 (E): -3.227 -0.194 -1.597 0.733 2.406 1.461 RESID 94 (K): 1.969 -0.120 0.190 0.391 -1.310 -0.006 RESID 95 (I): 1.303 -0.058 0.438 0.045 1.687 0.454 RESID 96 (N): 0.103 -0.215 0.364 0.448 -0.826 0.158 RESID 97 (G): -1.177 ----- 0.094 0.327 ----- 0.297 RESID 98 (E): -0.500 0.115 -0.549 -0.171 1.191 0.020 RESID 99 (D): -1.149 -0.200 0.541 -0.738 1.183 -0.284 RESID 100 (M): 0.318 -0.493 -2.177 0.041 -1.395 0.080 RESID 101 (V): 8.277 0.381 -0.863 -1.503 -0.080 0.865 RESID 102 (Y): 3.669 -0.365 0.533 0.446 0.267 0.364 RESID 103 (L): -3.564 0.320 ----- -1.943 0.273 0.440 RESID 104 (P): ----- 0.277 ----- -0.901 -0.388 ----- RESID 105 (S): -4.414 0.205 -0.754 -1.121 0.885 -0.624 RESID 106 (Y): 1.841 -0.190 0.595 1.405 0.563 -0.517 RESID 107 (E): -0.887 0.361 -1.178 -0.137 0.247 0.545 RESID 108 (M): -1.963 -0.165 -1.000 -0.104 0.805 -0.395 RESID 109 (C): -1.315 0.138 1.037 -1.640 8.981 -0.830 RESID 110 (R): 2.963 -0.608 1.577 0.798 -0.216 1.271 RESID 111 (I): -4.381 0.056 -1.790 -0.329 1.571 -0.421 RESID 112 (T): -0.031 -0.356 -0.197 -1.765 0.653 0.080 RESID 113 (M): -1.971 -0.877 -1.052 1.134 -0.079 -0.627 RESID 114 (E): -2.075 -0.049 ----- -0.592 -1.953 0.810 RESID 115 (P): ----- -0.088 ----- 0.975 -0.855 ----- RESID 116 (C): -9.594 -0.179 -0.355 -3.997 17.144 -1.062 RESID 117 (R): -0.878 -1.218 0.779 1.698 -0.881 -0.850 RESID 118 (I): -1.413 0.149 0.120 0.242 0.940 -0.157 RESID 119 (L): 1.571 0.382 0.939 0.727 2.351 0.400 RESID 120 (Y): 5.263 -0.131 0.676 0.549 -0.737 0.684 RESID 121 (N): 3.293 0.127 1.527 -0.494 -0.226 -0.033 RESID 122 (T): -5.882 0.113 1.009 1.849 2.321 0.128 RESID 123 (T): -9.218 -0.556 0.987 1.726 0.797 -0.496 RESID 124 (F): -5.532 -0.088 0.980 1.660 -0.853 -0.073 RESID 125 (F): 1.336 -0.250 ----- 1.469 -0.242 -0.196 RESID 126 (P): ----- 0.094 ----- -2.917 0.365 ----- RESID 127 (K): 0.221 -0.518 -0.891 0.694 0.087 0.240 RESID 128 (F): -7.717 -0.174 -2.437 -2.084 -2.638 -1.179 RESID 129 (L): -0.133 1.251 -2.109 -3.445 2.560 -0.878 RESID 130 (R): 2.006 0.327 2.127 -1.473 2.965 -1.024 RESID 131 (C): 0.171 -0.088 1.530 -2.294 5.393 0.187 RESID 132 (N): -5.985 0.098 0.251 -0.001 0.701 -0.744 RESID 133 (E): 3.077 -0.116 -1.050 0.938 -0.534 0.341 RESID 134 (T): -0.029 -0.211 -0.790 -0.504 -0.236 -0.005 RESID 135 (L): 4.892 -0.670 1.126 1.843 -1.670 0.149 RESID 136 (F): -0.855 0.219 5.203 -1.062 -0.002 -1.105 RESID 137 (P): ----- -0.071 ----- -0.528 -0.178 ----- RESID 138 (T): 3.975 0.185 -0.148 -0.250 0.569 0.432 DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 114 Average Difference: 1.088 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 130 Average Difference: 0.052 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.614 ppm Count: 108 Average Difference: -0.176 +/- 1.612 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 126 Average Difference: 0.315 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 3.423 ppm Count: 122 Average Difference: -0.873 +/- 3.324 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 114 Average Difference: -0.021 +/- 0.581 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 111.139 -0.739 RESID 13 (G): C 173.560 173.560 171.644 1.916 RESID 13 (G): CA 45.111 45.111 45.061 0.050 RESID 13 (G): H 8.335 8.335 7.929 0.406 RESID 14 (L): N 121.222 121.222 122.199 -0.977 RESID 14 (L): HA 4.378 4.378 4.574 -0.196 RESID 14 (L): C 177.119 177.119 175.197 1.922 RESID 14 (L): CA 54.838 54.838 54.998 -0.160 RESID 14 (L): CB 42.429 42.429 44.710 -2.281 RESID 14 (L): H 7.915 7.915 7.724 0.191 RESID 15 (V): N 123.222 123.222 126.819 -3.597 RESID 15 (V): HA 4.335 4.335 3.992 0.343 RESID 15 (V): C 175.602 175.602 175.015 0.587 RESID 15 (V): CA 59.375 59.375 60.074 -0.699 RESID 15 (V): CB 33.197 33.197 32.694 0.503 RESID 15 (V): H 8.297 8.297 8.629 -0.332 RESID 16 (P): HA 4.379 4.379 4.445 -0.066 RESID 16 (P): CA 62.925 62.925 64.005 -1.080 RESID 16 (P): CB 32.043 32.043 32.064 -0.021 RESID 17 (R): N 122.742 122.742 116.955 5.787 RESID 17 (R): HA 4.219 4.219 4.135 0.084 RESID 17 (R): C 176.586 176.586 176.637 -0.051 RESID 17 (R): CA 55.479 55.479 56.691 -1.212 RESID 17 (R): CB 30.889 30.889 29.888 1.001 RESID 17 (R): H 8.469 8.469 8.300 0.169 RESID 18 (G): N 111.993 111.993 106.821 5.172 RESID 18 (G): C 174.453 174.453 173.537 0.916 RESID 18 (G): CA 45.670 45.670 45.064 0.606 RESID 18 (G): H 8.538 8.538 8.626 -0.088 RESID 19 (S): HA 4.318 4.318 4.753 -0.435 RESID 19 (S): CA 58.480 58.480 57.439 1.041 RESID 19 (S): CB 63.535 63.535 65.698 -2.163 RESID 20 (H): N 120.039 120.039 116.664 3.375 RESID 20 (H): HA 4.678 4.678 4.939 -0.261 RESID 20 (H): C 174.263 174.263 174.162 0.101 RESID 20 (H): CA 55.889 55.889 55.788 0.101 RESID 20 (H): CB 32.027 32.027 29.041 2.986 RESID 20 (H): H 8.344 8.344 8.380 -0.036 RESID 21 (M): N 120.453 120.453 120.452 0.001 RESID 21 (M): HA 4.676 4.676 4.676 0.000 RESID 21 (M): C 174.808 174.808 174.305 0.503 RESID 21 (M): CA 54.232 54.232 56.456 -2.224 RESID 21 (M): CB 32.377 32.377 33.516 -1.139 RESID 21 (M): H 8.587 8.587 8.062 0.525 RESID 22 (V): N 112.794 112.794 116.258 -3.464 RESID 22 (V): HA 5.297 5.297 5.151 0.146 RESID 22 (V): C 175.218 175.218 174.582 0.636 RESID 22 (V): CA 57.885 57.885 58.850 -0.965 RESID 22 (V): CB 35.895 35.895 35.092 0.803 RESID 22 (V): H 7.805 7.805 7.458 0.347 RESID 23 (R): N 117.854 117.854 121.005 -3.151 RESID 23 (R): HA 4.578 4.578 4.670 -0.092 RESID 23 (R): C 174.128 174.128 174.617 -0.489 RESID 23 (R): CA 54.192 54.192 55.132 -0.940 RESID 23 (R): CB 34.757 34.757 33.165 1.592 RESID 23 (R): H 8.430 8.430 7.875 0.555 RESID 24 (R): N 124.928 124.928 123.098 1.830 RESID 24 (R): HA 4.619 4.619 4.496 0.123 RESID 24 (R): C 176.265 176.265 175.205 1.060 RESID 24 (R): CA 57.824 57.824 56.201 1.623 RESID 24 (R): CB 29.913 29.913 28.316 1.597 RESID 24 (R): H 8.569 8.569 8.669 -0.100 RESID 25 (A): N 127.390 127.390 123.906 3.484 RESID 25 (A): HA 4.379 4.379 4.578 -0.199 RESID 25 (A): C 174.173 174.173 176.997 -2.824 RESID 25 (A): CA 51.382 51.382 50.849 0.533 RESID 25 (A): CB 23.050 23.050 20.947 2.103 RESID 25 (A): H 8.082 8.082 7.985 0.097 RESID 26 (R): N 116.820 116.820 119.924 -3.104 RESID 26 (R): HA 4.692 4.692 4.167 0.525 RESID 26 (R): C 177.847 177.847 175.257 2.590 RESID 26 (R): CA 55.271 55.271 57.468 -2.196 RESID 26 (R): CB 31.215 31.215 31.108 0.107 RESID 26 (R): H 8.133 8.133 8.541 -0.408 RESID 27 (C): N 126.567 126.567 118.792 7.775 RESID 27 (C): HA 5.732 5.732 5.013 0.719 RESID 27 (C): C 175.288 175.288 173.981 1.307 RESID 27 (C): CA 51.785 51.785 57.717 -5.932 RESID 27 (C): CB 38.246 38.246 29.624 8.622 RESID 27 (C): H 9.709 9.709 8.335 1.374 RESID 28 (Y): N 120.309 120.309 121.762 -1.453 RESID 28 (Y): HA 5.079 5.079 5.133 -0.054 RESID 28 (Y): CA 54.951 54.951 54.178 0.773 RESID 28 (Y): CB 39.807 39.807 38.821 0.986 RESID 28 (Y): H 8.870 8.870 8.899 -0.029 RESID 29 (P): HA 4.836 4.836 4.906 -0.070 RESID 29 (P): CA 61.773 61.773 62.693 -0.920 RESID 29 (P): CB 31.173 31.173 32.175 -1.002 RESID 30 (T): N 115.177 115.177 120.563 -5.386 RESID 30 (T): HA 4.253 4.253 4.237 0.016 RESID 30 (T): C 173.688 173.688 175.198 -1.510 RESID 30 (T): CA 61.324 61.324 64.707 -3.383 RESID 30 (T): CB 70.191 70.191 69.275 0.916 RESID 30 (T): H 7.978 7.978 8.711 -0.733 RESID 31 (S): N 116.822 116.822 114.021 2.801 RESID 31 (S): HA 4.702 4.702 4.620 0.082 RESID 31 (S): C 175.079 175.079 175.100 -0.021 RESID 31 (S): CA 57.057 57.057 56.929 0.128 RESID 31 (S): CB 66.020 66.020 65.009 1.011 RESID 31 (S): H 8.451 8.451 8.094 0.357 RESID 32 (N): N 118.803 118.803 120.534 -1.731 RESID 32 (N): HA 4.385 4.385 4.578 -0.193 RESID 32 (N): C 175.705 175.705 175.584 0.121 RESID 32 (N): CA 55.564 55.564 55.761 -0.197 RESID 32 (N): CB 37.637 37.637 38.578 -0.940 RESID 32 (N): H 8.802 8.802 8.726 0.076 RESID 33 (A): N 118.571 118.571 120.883 -2.312 RESID 33 (A): HA 4.262 4.262 4.323 -0.061 RESID 33 (A): C 179.229 179.229 176.731 2.498 RESID 33 (A): CA 53.087 53.087 53.025 0.062 RESID 33 (A): CB 19.563 19.563 19.339 0.224 RESID 33 (A): H 8.004 8.004 8.189 -0.185 RESID 34 (T): N 106.312 106.312 111.161 -4.849 RESID 34 (T): HA 4.581 4.581 4.299 0.282 RESID 34 (T): C 175.334 175.334 172.640 2.694 RESID 34 (T): CA 60.586 60.586 61.861 -1.275 RESID 34 (T): CB 70.195 70.195 69.653 0.542 RESID 34 (T): H 7.551 7.551 7.537 0.014 RESID 35 (N): N 122.599 122.599 123.094 -0.495 RESID 35 (N): HA 4.528 4.528 4.634 -0.106 RESID 35 (N): C 174.221 174.221 174.145 0.076 RESID 35 (N): CA 52.790 52.790 53.893 -1.103 RESID 35 (N): CB 36.768 36.768 39.790 -3.022 RESID 35 (N): H 7.897 7.897 8.488 -0.591 RESID 36 (T): N 107.151 107.151 117.045 -9.894 RESID 36 (T): HA 4.979 4.979 4.413 0.566 RESID 36 (T): C 173.651 173.651 173.102 0.549 RESID 36 (T): CA 59.011 59.011 61.606 -2.595 RESID 36 (T): CB 72.745 72.745 71.563 1.182 RESID 36 (T): H 7.490 7.490 8.307 -0.817 RESID 37 (C): N 118.809 118.809 124.840 -6.031 RESID 37 (C): HA 4.095 4.095 4.590 -0.495 RESID 37 (C): C 173.688 173.688 173.295 0.393 RESID 37 (C): CA 55.634 55.634 58.627 -2.993 RESID 37 (C): CB 45.854 45.854 27.634 18.220 RESID 37 (C): H 8.632 8.632 8.441 0.191 RESID 38 (F): N 128.190 128.190 124.410 3.780 RESID 38 (F): HA 4.275 4.275 4.217 0.058 RESID 38 (F): C 176.261 176.261 176.828 -0.567 RESID 38 (F): CA 59.067 59.067 57.737 1.330 RESID 38 (F): CB 36.576 36.576 37.345 -0.769 RESID 38 (F): H 9.018 9.018 8.870 0.148 RESID 39 (G): N 104.504 104.504 107.339 -2.835 RESID 39 (G): C 174.173 174.173 174.749 -0.576 RESID 39 (G): CA 45.112 45.112 45.367 -0.255 RESID 39 (G): H 8.566 8.566 8.549 0.017 RESID 40 (S): N 116.201 116.201 121.390 -5.189 RESID 40 (S): HA 4.529 4.529 4.377 0.152 RESID 40 (S): C 173.873 173.873 174.345 -0.472 RESID 40 (S): CA 57.436 57.436 58.827 -1.391 RESID 40 (S): CB 63.718 63.718 63.348 0.370 RESID 40 (S): H 7.533 7.533 8.133 -0.600 RESID 41 (K): N 127.456 127.456 126.518 0.938 RESID 41 (K): HA 4.056 4.056 4.079 -0.023 RESID 41 (K): C 176.632 176.632 176.184 0.448 RESID 41 (K): CA 56.409 56.409 56.137 0.272 RESID 41 (K): CB 32.169 32.169 32.875 -0.706 RESID 41 (K): H 8.768 8.768 8.344 0.424 RESID 42 (L): N 128.016 128.016 124.023 3.993 RESID 42 (L): HA 4.120 4.120 4.302 -0.182 RESID 42 (L): CA 52.010 52.010 52.067 -0.057 RESID 42 (L): CB 40.680 40.680 40.008 0.672 RESID 42 (L): H 8.304 8.304 8.190 0.114 RESID 43 (P): HA 4.453 4.453 4.197 0.256 RESID 43 (P): CA 62.807 62.807 64.088 -1.281 RESID 43 (P): CB 29.625 29.625 32.007 -2.381 RESID 44 (Y): N 116.871 116.871 113.632 3.239 RESID 44 (Y): HA 4.689 4.689 4.737 -0.048 RESID 44 (Y): C 175.239 175.239 174.952 0.287 RESID 44 (Y): CA 53.718 53.718 55.723 -2.005 RESID 44 (Y): CB 38.637 38.637 40.158 -1.521 RESID 44 (Y): H 6.311 6.311 6.579 -0.268 RESID 45 (E): N 118.221 118.221 117.671 0.550 RESID 45 (E): HA 4.138 4.138 4.583 -0.445 RESID 45 (E): C 176.282 176.282 174.562 1.720 RESID 45 (E): CA 57.502 57.502 56.112 1.390 RESID 45 (E): CB 31.105 31.105 30.744 0.361 RESID 45 (E): H 8.591 8.591 8.976 -0.385 RESID 46 (L): N 119.826 119.826 119.734 0.092 RESID 46 (L): HA 4.974 4.974 5.374 -0.400 RESID 46 (L): C 175.420 175.420 175.715 -0.295 RESID 46 (L): CA 53.202 53.202 53.269 -0.067 RESID 46 (L): CB 43.587 43.587 45.949 -2.362 RESID 46 (L): H 8.176 8.176 7.685 0.491 RESID 47 (S): N 111.561 111.561 112.981 -1.420 RESID 47 (S): HA 5.020 5.020 4.524 0.496 RESID 47 (S): C 173.833 173.833 172.002 1.831 RESID 47 (S): CA 53.006 53.006 56.850 -3.844 RESID 47 (S): CB 64.691 64.691 64.890 -0.199 RESID 47 (S): H 7.924 7.924 8.456 -0.532 RESID 48 (S): N 111.459 111.459 119.649 -8.190 RESID 48 (S): HA 4.841 4.841 4.662 0.179 RESID 48 (S): C 175.602 175.602 175.061 0.541 RESID 48 (S): CA 57.388 57.388 55.448 1.940 RESID 48 (S): CB 66.333 66.333 63.961 2.372 RESID 48 (S): H 8.628 8.628 8.541 0.087 RESID 49 (L): N 128.995 128.995 131.082 -2.087 RESID 49 (L): HA 4.383 4.383 4.392 -0.009 RESID 49 (L): C 179.571 179.571 178.208 1.363 RESID 49 (L): CA 56.032 56.032 57.073 -1.041 RESID 49 (L): CB 41.904 41.904 41.505 0.399 RESID 49 (L): H 9.519 9.519 9.337 0.182 RESID 50 (D): N 115.013 115.013 119.605 -4.592 RESID 50 (D): HA 4.168 4.168 4.377 -0.209 RESID 50 (D): C 176.486 176.486 177.475 -0.989 RESID 50 (D): CA 58.352 58.352 56.528 1.824 RESID 50 (D): CB 41.259 41.259 40.661 0.598 RESID 50 (D): H 8.191 8.191 7.751 0.440 RESID 51 (L): N 118.298 118.298 118.245 0.053 RESID 51 (L): HA 4.329 4.329 4.120 0.209 RESID 51 (L): C 175.556 175.556 176.827 -1.271 RESID 51 (L): CA 54.483 54.483 56.752 -2.269 RESID 51 (L): CB 39.219 39.219 42.644 -3.425 RESID 51 (L): H 8.732 8.732 7.732 1.000 RESID 52 (T): N 106.427 106.427 108.900 -2.473 RESID 52 (T): HA 2.784 2.784 4.433 -1.649 RESID 52 (T): C 172.812 172.812 173.192 -0.380 RESID 52 (T): CA 58.759 58.759 59.840 -1.081 RESID 52 (T): CB 71.985 71.985 70.832 1.153 RESID 52 (T): H 7.574 7.574 7.522 0.052 RESID 53 (D): HA 4.398 4.398 4.665 -0.267 RESID 53 (D): CA 52.757 52.757 52.558 0.199 RESID 53 (D): CB 40.737 40.737 40.089 0.648 RESID 54 (F): N 117.929 117.929 117.347 0.582 RESID 54 (F): HA 4.498 4.498 4.795 -0.297 RESID 54 (F): C 176.169 176.169 175.764 0.405 RESID 54 (F): CA 57.477 57.477 56.726 0.751 RESID 54 (F): CB 39.270 39.270 41.251 -1.981 RESID 54 (F): H 7.575 7.575 7.488 0.087 RESID 55 (H): N 115.333 115.333 116.485 -1.152 RESID 55 (H): HA 4.585 4.585 4.871 -0.286 RESID 55 (H): C 175.080 175.080 174.179 0.901 RESID 55 (H): CA 56.439 56.439 56.010 0.429 RESID 55 (H): CB 31.104 31.104 31.927 -0.823 RESID 55 (H): H 9.230 9.230 8.798 0.432 RESID 56 (T): N 106.891 106.891 112.027 -5.136 RESID 56 (T): HA 4.528 4.528 4.275 0.253 RESID 56 (T): C 173.696 173.696 174.177 -0.481 RESID 56 (T): CA 58.725 58.725 61.071 -2.346 RESID 56 (T): CB 72.851 72.851 69.819 3.032 RESID 56 (T): H 7.343 7.343 7.394 -0.051 RESID 57 (E): N 121.798 121.798 124.017 -2.219 RESID 57 (E): HA 3.611 3.611 3.914 -0.303 RESID 57 (E): C 178.417 178.417 178.127 0.290 RESID 57 (E): CA 59.380 59.380 60.274 -0.894 RESID 57 (E): CB 29.873 29.873 29.604 0.269 RESID 57 (E): H 8.841 8.841 8.770 0.071 RESID 58 (K): N 121.091 121.091 118.476 2.615 RESID 58 (K): HA 3.903 3.903 3.880 0.023 RESID 58 (K): C 177.745 177.745 178.748 -1.003 RESID 58 (K): CA 59.470 59.470 59.197 0.273 RESID 58 (K): CB 32.130 32.130 31.828 0.302 RESID 58 (K): H 8.307 8.307 7.749 0.558 RESID 59 (E): N 117.790 117.790 119.611 -1.821 RESID 59 (E): HA 3.852 3.852 3.935 -0.083 RESID 59 (E): C 178.051 178.051 178.182 -0.131 RESID 59 (E): CA 59.094 59.094 58.960 0.134 RESID 59 (E): CB 30.468 30.468 29.319 1.149 RESID 59 (E): H 7.537 7.537 7.616 -0.079 RESID 60 (L): N 118.763 118.763 120.813 -2.050 RESID 60 (L): HA 3.211 3.211 3.039 0.172 RESID 60 (L): C 178.070 178.070 178.203 -0.133 RESID 60 (L): CA 59.007 59.007 57.081 1.926 RESID 60 (L): CB 42.750 42.750 41.862 0.888 RESID 60 (L): H 7.321 7.321 7.168 0.153 RESID 61 (N): N 116.987 116.987 116.240 0.747 RESID 61 (N): HA 4.127 4.127 4.258 -0.131 RESID 61 (N): C 177.689 177.689 177.323 0.366 RESID 61 (N): CA 57.310 57.310 56.059 1.251 RESID 61 (N): CB 39.288 39.288 38.618 0.669 RESID 61 (N): H 8.335 8.335 7.919 0.416 RESID 62 (D): N 120.935 120.935 120.119 0.816 RESID 62 (D): HA 4.306 4.306 4.384 -0.078 RESID 62 (D): C 178.868 178.868 178.504 0.364 RESID 62 (D): CA 57.510 57.510 56.635 0.875 RESID 62 (D): CB 39.596 39.596 41.158 -1.562 RESID 62 (D): H 8.376 8.376 7.839 0.537 RESID 63 (K): N 119.626 119.626 120.368 -0.742 RESID 63 (K): HA 4.168 4.168 4.108 0.060 RESID 63 (K): C 179.458 179.458 178.812 0.646 RESID 63 (K): CA 55.698 55.698 58.835 -3.137 RESID 63 (K): CB 31.082 31.082 32.174 -1.092 RESID 63 (K): H 7.748 7.748 7.685 0.063 RESID 64 (L): N 120.255 120.255 120.258 -0.003 RESID 64 (L): HA 3.688 3.688 4.096 -0.408 RESID 64 (L): C 178.732 178.732 178.413 0.319 RESID 64 (L): CA 57.722 57.722 58.824 -1.102 RESID 64 (L): CB 41.236 41.236 41.778 -0.542 RESID 64 (L): H 8.221 8.221 7.555 0.666 RESID 65 (N): N 113.630 113.630 116.664 -3.034 RESID 65 (N): HA 4.580 4.580 4.183 0.397 RESID 65 (N): C 178.394 178.394 177.578 0.816 RESID 65 (N): CA 55.628 55.628 56.320 -0.692 RESID 65 (N): CB 38.269 38.269 37.837 0.432 RESID 65 (N): H 7.482 7.482 7.779 -0.297 RESID 66 (D): N 120.683 120.683 120.197 0.486 RESID 66 (D): HA 4.482 4.482 4.460 0.022 RESID 66 (D): C 179.095 179.095 178.882 0.213 RESID 66 (D): CA 56.623 56.623 57.607 -0.984 RESID 66 (D): CB 39.883 39.883 41.224 -1.341 RESID 66 (D): H 7.834 7.834 8.184 -0.350 RESID 67 (Y): N 116.512 116.512 120.282 -3.770 RESID 67 (Y): HA 3.984 3.984 4.413 -0.429 RESID 67 (Y): C 176.554 176.554 177.981 -1.427 RESID 67 (Y): CA 62.142 62.142 60.602 1.540 RESID 67 (Y): CB 37.436 37.436 38.187 -0.750 RESID 67 (Y): H 8.132 8.132 7.800 0.332 RESID 68 (Y): N 118.786 118.786 120.486 -1.700 RESID 68 (Y): HA 3.632 3.632 3.154 0.478 RESID 68 (Y): C 177.915 177.915 177.696 0.219 RESID 68 (Y): CA 61.395 61.395 61.835 -0.440 RESID 68 (Y): CB 37.345 37.345 37.335 0.010 RESID 68 (Y): H 7.558 7.558 8.355 -0.797 RESID 69 (A): N 120.715 120.715 121.714 -0.999 RESID 69 (A): HA 3.935 3.935 3.942 -0.007 RESID 69 (A): C 179.390 179.390 178.960 0.430 RESID 69 (A): CA 54.015 54.015 54.725 -0.710 RESID 69 (A): CB 18.529 18.529 18.176 0.353 RESID 69 (A): H 7.453 7.453 7.816 -0.363 RESID 70 (L): N 117.212 117.212 119.208 -1.996 RESID 70 (L): HA 3.765 3.765 3.934 -0.169 RESID 70 (L): C 177.280 177.280 177.980 -0.700 RESID 70 (L): CA 56.634 56.634 56.709 -0.075 RESID 70 (L): CB 41.045 41.045 41.727 -0.682 RESID 70 (L): H 7.764 7.764 8.106 -0.342 RESID 71 (K): N 118.756 118.756 118.930 -0.174 RESID 71 (K): HA 3.039 3.039 3.499 -0.460 RESID 71 (K): C 177.121 177.121 177.755 -0.634 RESID 71 (K): CA 58.865 58.865 58.721 0.144 RESID 71 (K): CB 31.247 31.247 30.989 0.258 RESID 71 (K): H 7.001 7.001 7.991 -0.990 RESID 72 (H): N 113.331 113.331 117.735 -4.404 RESID 72 (H): HA 4.304 4.304 4.295 0.009 RESID 72 (H): C 174.232 174.232 175.875 -1.643 RESID 72 (H): CA 57.245 57.245 58.419 -1.174 RESID 72 (H): CB 30.221 30.221 30.491 -0.270 RESID 72 (H): H 6.973 6.973 7.635 -0.662 RESID 73 (V): N 121.486 121.486 120.336 1.150 RESID 73 (V): HA 4.531 4.531 4.457 0.074 RESID 73 (V): CA 59.159 59.159 59.485 -0.326 RESID 73 (V): CB 30.604 30.604 33.101 -2.497 RESID 73 (V): H 7.821 7.821 7.941 -0.120 RESID 74 (P): HA 4.070 4.070 4.651 -0.581 RESID 74 (P): CA 66.637 66.637 65.013 1.624 RESID 74 (P): CB 32.212 32.212 32.056 0.156 RESID 75 (K): N 116.832 116.832 119.278 -2.446 RESID 75 (K): HA 4.099 4.099 4.167 -0.068 RESID 75 (K): C 180.048 180.048 178.059 1.989 RESID 75 (K): CA 59.398 59.398 58.991 0.407 RESID 75 (K): CB 31.296 31.296 31.628 -0.332 RESID 75 (K): H 9.234 9.234 8.691 0.543 RESID 76 (C): N 116.333 116.333 118.288 -1.955 RESID 76 (C): HA 4.320 4.320 4.635 -0.315 RESID 76 (C): C 175.012 175.012 176.452 -1.440 RESID 76 (C): CA 58.297 58.297 60.338 -2.041 RESID 76 (C): CB 38.803 38.803 27.510 11.293 RESID 76 (C): H 7.496 7.496 7.839 -0.343 RESID 77 (W): N 119.987 119.987 122.902 -2.915 RESID 77 (W): HA 4.452 4.452 4.306 0.146 RESID 77 (W): C 177.462 177.462 177.841 -0.379 RESID 77 (W): CA 58.821 58.821 59.937 -1.116 RESID 77 (W): CB 30.425 30.425 29.271 1.154 RESID 77 (W): H 8.254 8.254 8.624 -0.370 RESID 78 (A): N 116.093 116.093 119.349 -3.256 RESID 78 (A): HA 3.736 3.736 3.519 0.217 RESID 78 (A): C 178.845 178.845 178.967 -0.122 RESID 78 (A): CA 54.188 54.188 53.890 0.298 RESID 78 (A): CB 18.323 18.323 17.728 0.595 RESID 78 (A): H 7.968 7.968 7.880 0.088 RESID 79 (A): N 116.351 116.351 120.823 -4.472 RESID 79 (A): HA 4.147 4.147 4.181 -0.034 RESID 79 (A): C 178.414 178.414 177.908 0.506 RESID 79 (A): CA 53.243 53.243 54.091 -0.848 RESID 79 (A): CB 19.832 19.832 19.151 0.681 RESID 79 (A): H 6.929 6.929 7.424 -0.495 RESID 80 (I): N 115.150 115.150 117.154 -2.004 RESID 80 (I): HA 4.218 4.218 4.219 -0.001 RESID 80 (I): C 176.350 176.350 176.154 0.196 RESID 80 (I): CA 62.069 62.069 59.795 2.274 RESID 80 (I): CB 39.375 39.375 38.007 1.368 RESID 80 (I): H 8.695 8.695 7.596 1.099 RESID 81 (Q): N 122.564 122.564 121.628 0.936 RESID 81 (Q): HA 3.332 3.332 3.983 -0.651 RESID 81 (Q): C 173.470 173.470 175.306 -1.836 RESID 81 (Q): CA 61.829 61.829 61.047 0.782 RESID 81 (Q): CB 25.973 25.973 26.851 -0.878 RESID 81 (Q): H 7.315 7.315 7.351 -0.036 RESID 82 (P): HA 4.076 4.076 4.313 -0.237 RESID 82 (P): CA 65.894 65.894 64.808 1.086 RESID 82 (P): CB 30.481 30.481 31.687 -1.206 RESID 83 (F): N 119.137 119.137 118.194 0.943 RESID 83 (F): HA 4.289 4.289 4.413 -0.124 RESID 83 (F): C 175.919 175.919 176.196 -0.277 RESID 83 (F): CA 59.712 59.712 56.832 2.880 RESID 83 (F): CB 39.329 39.329 38.937 0.392 RESID 83 (F): H 6.892 6.892 7.914 -1.022 RESID 84 (L): N 116.693 116.693 119.773 -3.080 RESID 84 (L): HA 3.611 3.611 3.510 0.101 RESID 84 (L): C 180.297 180.297 178.225 2.072 RESID 84 (L): CA 57.952 57.952 57.685 0.267 RESID 84 (L): CB 41.645 41.645 40.872 0.773 RESID 84 (L): H 8.589 8.589 7.879 0.710 RESID 85 (C): N 115.085 115.085 114.566 0.519 RESID 85 (C): HA 4.127 4.127 4.314 -0.187 RESID 85 (C): C 175.556 175.556 176.237 -0.681 RESID 85 (C): CA 57.678 57.678 59.979 -2.301 RESID 85 (C): CB 39.396 39.396 27.273 12.123 RESID 85 (C): H 8.001 8.001 7.368 0.633 RESID 86 (A): N 121.743 121.743 121.808 -0.065 RESID 86 (A): HA 3.922 3.922 4.260 -0.338 RESID 86 (A): C 177.745 177.745 177.082 0.663 RESID 86 (A): CA 54.306 54.306 53.630 0.676 RESID 86 (A): CB 18.778 18.778 18.182 0.596 RESID 86 (A): H 7.671 7.671 7.608 0.063 RESID 87 (V): N 115.667 115.667 115.181 0.486 RESID 87 (V): HA 3.735 3.735 3.405 0.330 RESID 87 (V): C 175.806 175.806 175.263 0.543 RESID 87 (V): CA 64.622 64.622 62.966 1.656 RESID 87 (V): CB 32.936 32.936 31.521 1.415 RESID 87 (V): H 7.460 7.460 7.137 0.323 RESID 88 (F): N 115.306 115.306 116.963 -1.657 RESID 88 (F): HA 4.048 4.048 4.747 -0.699 RESID 88 (F): C 176.192 176.192 175.321 0.871 RESID 88 (F): CA 60.420 60.420 58.494 1.926 RESID 88 (F): CB 40.182 40.182 40.389 -0.207 RESID 88 (F): H 8.930 8.930 7.070 1.860 RESID 89 (K): N 115.470 115.470 119.184 -3.714 RESID 89 (K): HA 4.816 4.816 4.767 0.049 RESID 89 (K): C 184.176 184.176 174.179 9.997 RESID 89 (K): CA 53.428 53.428 53.562 -0.134 RESID 89 (K): CB 33.274 33.274 32.374 0.900 RESID 89 (K): H 7.802 7.802 7.643 0.159 RESID 90 (P): HA 4.250 4.250 4.242 0.008 RESID 90 (P): CA 62.682 62.682 62.357 0.325 RESID 90 (P): CB 32.358 32.358 32.486 -0.128 RESID 91 (K): N 122.391 122.391 121.316 1.075 RESID 91 (K): HA 3.039 3.039 2.894 0.145 RESID 91 (K): C 173.356 173.356 175.519 -2.163 RESID 91 (K): CA 58.027 58.027 55.817 2.210 RESID 91 (K): CB 31.285 31.285 31.931 -0.646 RESID 91 (K): H 8.537 8.537 8.165 0.372 RESID 92 (C): N 127.562 127.562 126.940 0.622 RESID 92 (C): HA 5.391 5.391 4.726 0.665 RESID 92 (C): C 171.655 171.655 173.712 -2.057 RESID 92 (C): CA 53.804 53.804 57.327 -3.523 RESID 92 (C): CB 41.219 41.219 27.800 13.418 RESID 92 (C): H 7.037 7.037 8.149 -1.112 RESID 93 (E): N 124.483 124.483 126.591 -2.108 RESID 93 (E): HA 4.492 4.492 4.602 -0.110 RESID 93 (E): C 173.371 173.371 174.295 -0.924 RESID 93 (E): CA 54.874 54.874 55.301 -0.427 RESID 93 (E): CB 34.630 34.630 32.171 2.459 RESID 93 (E): H 9.401 9.401 8.772 0.629 RESID 94 (K): N 122.694 122.694 120.787 1.907 RESID 94 (K): HA 4.581 4.581 4.711 -0.130 RESID 94 (K): C 176.509 176.509 176.440 0.069 RESID 94 (K): CA 55.856 55.856 55.487 0.369 RESID 94 (K): CB 31.809 31.809 33.144 -1.335 RESID 94 (K): H 8.526 8.526 8.507 0.019 RESID 95 (I): N 128.382 128.382 126.782 1.600 RESID 95 (I): HA 4.049 4.049 4.109 -0.060 RESID 95 (I): C 176.337 176.337 176.004 0.333 RESID 95 (I): CA 60.847 60.847 61.269 -0.422 RESID 95 (I): CB 39.625 39.625 38.035 1.590 RESID 95 (I): H 9.001 9.001 8.508 0.493 RESID 96 (N): N 127.596 127.596 127.446 0.150 RESID 96 (N): HA 4.212 4.212 4.424 -0.212 RESID 96 (N): C 175.496 175.496 175.154 0.342 RESID 96 (N): CA 53.970 53.970 53.806 0.164 RESID 96 (N): CB 37.238 37.238 37.923 -0.685 RESID 96 (N): H 9.474 9.474 9.358 0.116 RESID 97 (G): N 101.656 101.656 103.097 -1.441 RESID 97 (G): C 173.651 173.651 173.526 0.125 RESID 97 (G): CA 45.167 45.167 44.840 0.327 RESID 97 (G): H 8.476 8.476 8.092 0.384 RESID 98 (E): N 120.042 120.042 120.359 -0.317 RESID 98 (E): HA 4.587 4.587 4.482 0.105 RESID 98 (E): C 174.422 174.422 174.971 -0.549 RESID 98 (E): CA 54.294 54.294 54.470 -0.176 RESID 98 (E): CB 32.934 32.934 32.038 0.896 RESID 98 (E): H 7.591 7.591 7.750 -0.159 RESID 99 (D): N 126.603 126.603 127.876 -1.273 RESID 99 (D): HA 4.340 4.340 4.499 -0.159 RESID 99 (D): C 176.214 176.214 175.695 0.519 RESID 99 (D): CA 55.408 55.408 56.140 -0.732 RESID 99 (D): CB 41.629 41.629 40.210 1.419 RESID 99 (D): H 8.489 8.489 8.757 -0.268 RESID 100 (M): N 121.977 121.977 121.369 0.608 RESID 100 (M): HA 4.911 4.911 5.443 -0.532 RESID 100 (M): C 172.900 172.900 174.957 -2.057 RESID 100 (M): CA 53.649 53.649 53.547 0.102 RESID 100 (M): CB 35.529 35.529 37.245 -1.716 RESID 100 (M): H 8.853 8.853 8.876 -0.022 RESID 101 (V): N 119.963 119.963 111.009 8.954 RESID 101 (V): HA 4.814 4.814 4.479 0.335 RESID 101 (V): C 172.991 172.991 173.772 -0.781 RESID 101 (V): CA 58.203 58.203 59.391 -1.188 RESID 101 (V): CB 34.629 34.629 35.029 -0.400 RESID 101 (V): H 8.964 8.964 7.867 1.097 RESID 102 (Y): N 125.849 125.849 119.044 6.805 RESID 102 (Y): HA 4.444 4.444 5.259 -0.815 RESID 102 (Y): C 176.464 176.464 175.478 0.986 RESID 102 (Y): CA 57.549 57.549 57.107 0.442 RESID 102 (Y): CB 38.274 38.274 40.432 -2.158 RESID 102 (Y): H 8.137 8.137 7.736 0.401 RESID 103 (L): N 123.151 123.151 124.739 -1.588 RESID 103 (L): HA 4.683 4.683 4.779 -0.096 RESID 103 (L): CA 52.426 52.426 52.149 0.277 RESID 103 (L): CB 42.038 42.038 43.098 -1.060 RESID 103 (L): H 8.308 8.308 8.451 -0.143 RESID 104 (P): HA 4.678 4.678 4.636 0.042 RESID 104 (P): CA 61.704 61.704 62.688 -0.984 RESID 104 (P): CB 32.020 32.020 32.477 -0.457 RESID 105 (S): N 113.955 113.955 115.065 -1.110 RESID 105 (S): HA 4.632 4.632 4.612 0.020 RESID 105 (S): C 175.473 175.473 176.063 -0.590 RESID 105 (S): CA 56.324 56.324 57.534 -1.210 RESID 105 (S): CB 65.193 65.193 65.134 0.059 RESID 105 (S): H 7.668 7.668 8.096 -0.428 RESID 106 (Y): N 122.582 122.582 120.851 1.731 RESID 106 (Y): HA 3.724 3.724 4.040 -0.316 RESID 106 (Y): C 178.116 178.116 177.010 1.106 RESID 106 (Y): CA 62.057 62.057 60.836 1.221 RESID 106 (Y): CB 37.925 37.925 37.782 0.143 RESID 106 (Y): H 8.492 8.492 9.152 -0.660 RESID 107 (E): N 118.362 118.362 119.792 -1.430 RESID 107 (E): HA 3.846 3.846 3.559 0.287 RESID 107 (E): C 177.421 177.421 178.265 -0.844 RESID 107 (E): CA 58.867 58.867 59.080 -0.213 RESID 107 (E): CB 28.969 28.969 29.031 -0.062 RESID 107 (E): H 8.503 8.503 7.456 1.047 RESID 108 (M): N 116.221 116.221 117.267 -1.046 RESID 108 (M): HA 3.708 3.708 3.926 -0.218 RESID 108 (M): C 176.804 176.804 177.997 -1.193 RESID 108 (M): CA 58.648 58.648 58.416 0.232 RESID 108 (M): CB 33.058 33.058 31.641 1.417 RESID 108 (M): H 7.409 7.409 7.791 -0.382 RESID 109 (C): N 114.131 114.131 115.655 -1.524 RESID 109 (C): HA 3.857 3.857 3.897 -0.040 RESID 109 (C): C 178.047 178.047 177.147 0.900 RESID 109 (C): CA 58.737 58.737 60.880 -2.143 RESID 109 (C): CB 35.006 35.006 25.681 9.325 RESID 109 (C): H 6.817 6.817 7.747 -0.930 RESID 110 (R): N 124.629 124.629 121.671 2.958 RESID 110 (R): HA 3.376 3.376 4.085 -0.709 RESID 110 (R): C 179.435 179.435 177.994 1.441 RESID 110 (R): CA 59.641 59.641 59.238 0.403 RESID 110 (R): CB 29.273 29.273 29.725 -0.452 RESID 110 (R): H 8.885 8.885 7.739 1.145 RESID 111 (I): N 113.379 113.379 117.234 -3.855 RESID 111 (I): HA 3.796 3.796 3.724 0.072 RESID 111 (I): C 175.624 175.624 177.388 -1.764 RESID 111 (I): CA 63.811 63.811 63.927 -0.116 RESID 111 (I): CB 38.229 38.229 36.678 1.551 RESID 111 (I): H 7.422 7.422 7.946 -0.524 RESID 112 (T): N 109.403 109.403 108.711 0.692 RESID 112 (T): HA 3.889 3.889 4.308 -0.419 RESID 112 (T): C 175.798 175.798 176.285 -0.487 RESID 112 (T): CA 62.856 62.856 64.381 -1.525 RESID 112 (T): CB 70.168 70.168 69.723 0.445 RESID 112 (T): H 7.574 7.574 7.377 0.197 RESID 113 (M): N 119.638 119.638 121.271 -1.633 RESID 113 (M): HA 3.541 3.541 4.553 -1.012 RESID 113 (M): C 177.174 177.174 177.717 -0.543 RESID 113 (M): CA 60.235 60.235 58.817 1.418 RESID 113 (M): CB 32.338 32.338 32.575 -0.237 RESID 113 (M): H 7.152 7.152 7.385 -0.233 RESID 114 (E): N 117.224 117.224 118.408 -1.184 RESID 114 (E): HA 4.114 4.114 4.235 -0.121 RESID 114 (E): CA 60.422 60.422 60.252 0.170 RESID 114 (E): CB 26.103 26.103 28.920 -2.817 RESID 114 (E): H 8.580 8.580 7.840 0.740 RESID 115 (P): HA 4.304 4.304 4.383 -0.079 RESID 115 (P): CA 65.128 65.128 64.246 0.882 RESID 115 (P): CB 31.141 31.141 31.968 -0.827 RESID 116 (C): N 111.879 111.879 121.045 -9.166 RESID 116 (C): HA 4.679 4.679 4.890 -0.211 RESID 116 (C): C 174.808 174.808 175.565 -0.757 RESID 116 (C): CA 54.060 54.060 57.616 -3.556 RESID 116 (C): CB 42.879 42.879 26.344 16.535 RESID 116 (C): H 7.208 7.208 8.220 -1.012 RESID 117 (R): N 123.750 123.750 124.882 -1.132 RESID 117 (R): HA 3.161 3.161 4.300 -1.139 RESID 117 (R): C 178.210 178.210 176.571 1.639 RESID 117 (R): CA 59.743 59.743 58.991 0.752 RESID 117 (R): CB 29.486 29.486 30.422 -0.936 RESID 117 (R): H 7.436 7.436 8.583 -1.147 RESID 118 (I): N 116.384 116.384 117.313 -0.929 RESID 118 (I): HA 4.000 4.000 4.186 -0.186 RESID 118 (I): C 176.577 176.577 176.317 0.260 RESID 118 (I): CA 63.166 63.166 62.205 0.962 RESID 118 (I): CB 37.781 37.781 36.466 1.315 RESID 118 (I): H 8.130 8.130 8.349 -0.219 RESID 119 (L): N 119.738 119.738 118.771 0.967 RESID 119 (L): HA 4.540 4.540 4.476 0.064 RESID 119 (L): C 178.346 178.346 176.941 1.405 RESID 119 (L): CA 54.697 54.697 53.962 0.735 RESID 119 (L): CB 42.872 42.872 39.891 2.981 RESID 119 (L): H 7.771 7.771 7.640 0.131 RESID 120 (Y): N 121.945 121.945 114.944 7.001 RESID 120 (Y): HA 4.125 4.125 4.423 -0.298 RESID 120 (Y): C 176.169 176.169 174.314 1.855 RESID 120 (Y): CA 59.682 59.682 57.918 1.764 RESID 120 (Y): CB 37.180 37.180 38.779 -1.599 RESID 120 (Y): H 7.886 7.886 7.885 0.001 RESID 121 (N): N 115.992 115.992 110.915 5.077 RESID 121 (N): HA 4.885 4.885 4.563 0.322 RESID 121 (N): C 175.612 175.612 175.230 0.382 RESID 121 (N): CA 52.670 52.670 53.051 -0.382 RESID 121 (N): CB 38.058 38.058 38.839 -0.781 RESID 121 (N): H 8.228 8.228 7.509 0.719 RESID 122 (T): N 109.094 109.094 118.421 -9.327 RESID 122 (T): HA 4.682 4.682 4.179 0.503 RESID 122 (T): C 175.844 175.844 175.502 0.342 RESID 122 (T): CA 61.815 61.815 64.609 -2.795 RESID 122 (T): CB 72.484 72.484 69.478 3.006 RESID 122 (T): H 7.649 7.649 7.768 -0.119 RESID 123 (T): N 112.067 112.067 121.528 -9.461 RESID 123 (T): HA 4.026 4.026 4.400 -0.374 RESID 123 (T): C 175.033 175.033 173.843 1.190 RESID 123 (T): CA 63.174 63.174 62.394 0.780 RESID 123 (T): CB 68.529 68.529 67.524 1.005 RESID 123 (T): H 8.261 8.261 8.637 -0.376 RESID 124 (F): N 118.139 118.139 120.819 -2.680 RESID 124 (F): HA 4.153 4.153 4.370 -0.217 RESID 124 (F): C 175.398 175.398 174.702 0.696 RESID 124 (F): CA 59.890 59.890 58.992 0.898 RESID 124 (F): CB 39.668 39.668 40.693 -1.025 RESID 124 (F): H 7.764 7.764 7.608 0.156 RESID 125 (F): N 118.447 118.447 115.988 2.459 RESID 125 (F): HA 4.662 4.662 5.125 -0.463 RESID 125 (F): CA 56.245 56.245 55.001 1.244 RESID 125 (F): CB 38.810 38.810 39.543 -0.733 RESID 125 (F): H 7.670 7.670 7.825 -0.155 RESID 126 (P): HA 4.398 4.398 4.440 -0.042 RESID 126 (P): CA 62.432 62.432 64.881 -2.449 RESID 126 (P): CB 32.670 32.670 32.092 0.578 RESID 127 (K): N 118.753 118.753 118.094 0.659 RESID 127 (K): HA 3.580 3.580 4.310 -0.730 RESID 127 (K): C 177.977 177.977 177.927 0.050 RESID 127 (K): CA 60.279 60.279 58.446 1.833 RESID 127 (K): CB 31.599 31.599 31.281 0.318 RESID 127 (K): H 8.565 8.565 8.853 -0.288 RESID 128 (F): N 110.638 110.638 117.831 -7.193 RESID 128 (F): HA 4.481 4.481 4.758 -0.277 RESID 128 (F): C 173.946 173.946 175.195 -1.249 RESID 128 (F): CA 57.841 57.841 59.045 -1.204 RESID 128 (F): CB 36.807 36.807 40.047 -3.240 RESID 128 (F): H 6.795 6.795 7.862 -1.067 RESID 129 (L): N 119.653 119.653 119.659 -0.006 RESID 129 (L): HA 4.710 4.710 4.642 0.068 RESID 129 (L): C 175.398 175.398 175.792 -0.394 RESID 129 (L): CA 53.169 53.169 54.309 -1.141 RESID 129 (L): CB 44.901 44.901 42.045 2.856 RESID 129 (L): H 7.204 7.204 7.925 -0.721 RESID 130 (R): N 116.807 116.807 123.489 -6.682 RESID 130 (R): HA 4.328 4.328 4.334 -0.006 RESID 130 (R): C 177.099 177.099 175.319 1.780 RESID 130 (R): CA 55.250 55.250 56.075 -0.825 RESID 130 (R): CB 30.355 30.355 27.732 2.623 RESID 130 (R): H 7.090 7.090 8.368 -1.278 RESID 131 (C): N 117.271 117.271 119.514 -2.243 RESID 131 (C): HA 4.588 4.588 4.879 -0.291 RESID 131 (C): C 175.022 175.022 173.256 1.766 RESID 131 (C): CA 54.449 54.449 56.362 -1.913 RESID 131 (C): CB 34.958 34.958 30.809 4.149 RESID 131 (C): H 8.210 8.210 8.166 0.044 RESID 132 (N): N 120.232 120.232 120.124 0.108 RESID 132 (N): HA 4.811 4.811 4.574 0.237 RESID 132 (N): C 175.080 175.080 174.905 0.175 RESID 132 (N): CA 53.188 53.188 53.770 -0.582 RESID 132 (N): CB 40.003 40.003 38.851 1.152 RESID 132 (N): H 7.801 7.801 8.528 -0.727 RESID 133 (E): N 123.435 123.435 122.628 0.807 RESID 133 (E): HA 4.225 4.225 4.387 -0.162 RESID 133 (E): C 176.447 176.447 177.689 -1.242 RESID 133 (E): CA 57.928 57.928 57.738 0.190 RESID 133 (E): CB 29.822 29.822 31.191 -1.369 RESID 133 (E): H 9.086 9.086 8.434 0.652 RESID 134 (T): N 113.403 113.403 112.832 0.571 RESID 134 (T): HA 3.964 3.964 4.251 -0.287 RESID 134 (T): C 174.853 174.853 175.600 -0.747 RESID 134 (T): CA 63.694 63.694 63.586 0.108 RESID 134 (T): CB 68.841 68.841 68.843 -0.002 RESID 134 (T): H 8.067 8.067 8.384 -0.317 RESID 135 (L): N 121.377 121.377 120.671 0.706 RESID 135 (L): HA 3.964 3.964 4.442 -0.478 RESID 135 (L): C 176.215 176.215 177.071 -0.856 RESID 135 (L): CA 55.656 55.656 54.963 0.693 RESID 135 (L): CB 42.291 42.291 42.727 -0.436 RESID 135 (L): H 7.448 7.448 7.497 -0.049 RESID 136 (F): N 117.704 117.704 119.249 -1.545 RESID 136 (F): HA 5.202 5.202 4.967 0.235 RESID 136 (F): C 179.412 179.412 174.623 4.789 RESID 136 (F): CA 53.495 53.495 55.049 -1.554 RESID 136 (F): CB 39.248 39.248 38.367 0.881 RESID 136 (F): H 7.542 7.542 8.498 -0.956 RESID 137 (P): HA 4.528 4.528 4.298 0.230 RESID 137 (P): CA 62.949 62.949 64.085 -1.136 RESID 137 (P): CB 32.242 32.242 32.164 0.078 RESID 138 (T): N 114.025 114.025 112.683 1.342 RESID 138 (T): HA 4.324 4.324 3.779 0.545 RESID 138 (T): C 174.175 174.175 174.558 -0.383 RESID 138 (T): CA 61.863 61.863 63.802 -1.939 RESID 138 (T): CB 69.742 69.742 68.656 1.086 RESID 138 (T): H 8.452 8.452 8.352 0.100 N HA C CA CB H RESID 14 (L): -0.977 -0.196 1.922 -0.160 -2.281 0.191 RESID 15 (V): -3.597 0.343 0.587 -0.699 0.503 -0.332 RESID 16 (P): ----- -0.066 ----- -1.080 -0.021 ----- RESID 17 (R): 5.787 0.084 -0.051 -1.212 1.001 0.169 RESID 18 (G): 5.172 ----- 0.916 0.606 ----- -0.088 RESID 19 (S): ----- -0.435 ----- 1.041 -2.163 ----- RESID 20 (H): 3.375 -0.261 0.101 0.101 2.986 -0.036 RESID 21 (M): 0.001 0.000 0.503 -2.224 -1.139 0.525 RESID 22 (V): -3.464 0.146 0.636 -0.965 0.803 0.347 RESID 23 (R): -3.151 -0.092 -0.489 -0.940 1.592 0.555 RESID 24 (R): 1.830 0.123 1.060 1.623 1.597 -0.100 RESID 25 (A): 3.484 -0.199 -2.824 0.533 2.103 0.097 RESID 26 (R): -3.104 0.525 2.590 -2.196 0.107 -0.408 RESID 27 (C): 7.775 0.719 1.307 -5.932 8.622 1.374 RESID 28 (Y): -1.453 -0.054 ----- 0.773 0.986 -0.029 RESID 29 (P): ----- -0.070 ----- -0.920 -1.002 ----- RESID 30 (T): -5.386 0.016 -1.510 -3.383 0.916 -0.733 RESID 31 (S): 2.801 0.082 -0.021 0.128 1.011 0.357 RESID 32 (N): -1.731 -0.193 0.121 -0.197 -0.940 0.076 RESID 33 (A): -2.312 -0.061 2.498 0.062 0.224 -0.185 RESID 34 (T): -4.849 0.282 2.694 -1.275 0.542 0.014 RESID 35 (N): -0.495 -0.106 0.076 -1.103 -3.022 -0.591 RESID 36 (T): -9.894 0.566 0.549 -2.595 1.182 -0.817 RESID 37 (C): -6.031 -0.495 0.393 -2.993 18.220 0.191 RESID 38 (F): 3.780 0.058 -0.567 1.330 -0.769 0.148 RESID 39 (G): -2.835 ----- -0.576 -0.255 ----- 0.017 RESID 40 (S): -5.189 0.152 -0.472 -1.391 0.370 -0.600 RESID 41 (K): 0.938 -0.023 0.448 0.272 -0.706 0.424 RESID 42 (L): 3.993 -0.182 ----- -0.057 0.672 0.114 RESID 43 (P): ----- 0.256 ----- -1.281 -2.381 ----- RESID 44 (Y): 3.239 -0.048 0.287 -2.005 -1.521 -0.268 RESID 45 (E): 0.550 -0.445 1.720 1.390 0.361 -0.385 RESID 46 (L): 0.092 -0.400 -0.295 -0.067 -2.362 0.491 RESID 47 (S): -1.420 0.496 1.831 -3.844 -0.199 -0.532 RESID 48 (S): -8.190 0.179 0.541 1.940 2.372 0.087 RESID 49 (L): -2.087 -0.009 1.363 -1.041 0.399 0.182 RESID 50 (D): -4.592 -0.209 -0.989 1.824 0.598 0.440 RESID 51 (L): 0.053 0.209 -1.271 -2.269 -3.425 1.000 RESID 52 (T): -2.473 -1.649 -0.380 -1.081 1.153 0.052 RESID 53 (D): ----- -0.267 ----- 0.199 0.648 ----- RESID 54 (F): 0.582 -0.297 0.405 0.751 -1.981 0.087 RESID 55 (H): -1.152 -0.286 0.901 0.429 -0.823 0.432 RESID 56 (T): -5.136 0.253 -0.481 -2.346 3.032 -0.051 RESID 57 (E): -2.219 -0.303 0.290 -0.894 0.269 0.071 RESID 58 (K): 2.615 0.023 -1.003 0.273 0.302 0.558 RESID 59 (E): -1.821 -0.083 -0.131 0.134 1.149 -0.079 RESID 60 (L): -2.050 0.172 -0.133 1.926 0.888 0.153 RESID 61 (N): 0.747 -0.131 0.366 1.251 0.669 0.416 RESID 62 (D): 0.816 -0.078 0.364 0.875 -1.562 0.537 RESID 63 (K): -0.742 0.060 0.646 -3.137 -1.092 0.063 RESID 64 (L): -0.003 -0.408 0.319 -1.102 -0.542 0.666 RESID 65 (N): -3.034 0.397 0.816 -0.692 0.432 -0.297 RESID 66 (D): 0.486 0.022 0.213 -0.984 -1.341 -0.350 RESID 67 (Y): -3.770 -0.429 -1.427 1.540 -0.750 0.332 RESID 68 (Y): -1.700 0.478 0.219 -0.440 0.010 -0.797 RESID 69 (A): -0.999 -0.007 0.430 -0.710 0.353 -0.363 RESID 70 (L): -1.996 -0.169 -0.700 -0.075 -0.682 -0.342 RESID 71 (K): -0.174 -0.460 -0.634 0.144 0.258 -0.990 RESID 72 (H): -4.404 0.009 -1.643 -1.174 -0.270 -0.662 RESID 73 (V): 1.150 0.074 ----- -0.326 -2.497 -0.120 RESID 74 (P): ----- -0.581 ----- 1.624 0.156 ----- RESID 75 (K): -2.446 -0.068 1.989 0.407 -0.332 0.543 RESID 76 (C): -1.955 -0.315 -1.440 -2.041 11.293 -0.343 RESID 77 (W): -2.915 0.146 -0.379 -1.116 1.154 -0.370 RESID 78 (A): -3.256 0.217 -0.122 0.298 0.595 0.088 RESID 79 (A): -4.472 -0.034 0.506 -0.848 0.681 -0.495 RESID 80 (I): -2.004 -0.001 0.196 2.274 1.368 1.099 RESID 81 (Q): 0.936 -0.651 -1.836 0.782 -0.878 -0.036 RESID 82 (P): ----- -0.237 ----- 1.086 -1.206 ----- RESID 83 (F): 0.943 -0.124 -0.277 2.880 0.392 -1.022 RESID 84 (L): -3.080 0.101 2.072 0.267 0.773 0.710 RESID 85 (C): 0.519 -0.187 -0.681 -2.301 12.123 0.633 RESID 86 (A): -0.065 -0.338 0.663 0.676 0.596 0.063 RESID 87 (V): 0.486 0.330 0.543 1.656 1.415 0.323 RESID 88 (F): -1.657 -0.699 0.871 1.926 -0.207 1.860 RESID 89 (K): -3.714 0.049 9.997 -0.134 0.900 0.159 RESID 90 (P): ----- 0.008 ----- 0.325 -0.128 ----- RESID 91 (K): 1.075 0.145 -2.163 2.210 -0.646 0.372 RESID 92 (C): 0.622 0.665 -2.057 -3.523 13.418 -1.112 RESID 93 (E): -2.108 -0.110 -0.924 -0.427 2.459 0.629 RESID 94 (K): 1.907 -0.130 0.069 0.369 -1.335 0.019 RESID 95 (I): 1.600 -0.060 0.333 -0.422 1.590 0.493 RESID 96 (N): 0.150 -0.212 0.342 0.164 -0.685 0.116 RESID 97 (G): -1.441 ----- 0.125 0.327 ----- 0.384 RESID 98 (E): -0.317 0.105 -0.549 -0.176 0.896 -0.159 RESID 99 (D): -1.273 -0.159 0.519 -0.732 1.419 -0.268 RESID 100 (M): 0.608 -0.532 -2.057 0.102 -1.716 -0.022 RESID 101 (V): 8.954 0.335 -0.781 -1.188 -0.400 1.097 RESID 102 (Y): 6.805 -0.815 0.986 0.442 -2.158 0.401 RESID 103 (L): -1.588 -0.096 ----- 0.277 -1.060 -0.143 RESID 104 (P): ----- 0.042 ----- -0.984 -0.457 ----- RESID 105 (S): -1.110 0.020 -0.590 -1.210 0.059 -0.428 RESID 106 (Y): 1.731 -0.316 1.106 1.221 0.143 -0.660 RESID 107 (E): -1.430 0.287 -0.844 -0.213 -0.062 1.047 RESID 108 (M): -1.046 -0.218 -1.193 0.232 1.417 -0.382 RESID 109 (C): -1.524 -0.040 0.900 -2.143 9.325 -0.930 RESID 110 (R): 2.958 -0.709 1.441 0.403 -0.452 1.145 RESID 111 (I): -3.855 0.072 -1.764 -0.116 1.551 -0.524 RESID 112 (T): 0.692 -0.419 -0.487 -1.525 0.445 0.197 RESID 113 (M): -1.633 -1.012 -0.543 1.418 -0.237 -0.233 RESID 114 (E): -1.184 -0.121 ----- 0.170 -2.817 0.740 RESID 115 (P): ----- -0.079 ----- 0.882 -0.827 ----- RESID 116 (C): -9.166 -0.211 -0.757 -3.556 16.535 -1.012 RESID 117 (R): -1.132 -1.139 1.639 0.752 -0.936 -1.147 RESID 118 (I): -0.929 -0.186 0.260 0.962 1.315 -0.219 RESID 119 (L): 0.967 0.064 1.405 0.735 2.981 0.131 RESID 120 (Y): 7.001 -0.298 1.855 1.764 -1.599 0.001 RESID 121 (N): 5.077 0.322 0.382 -0.382 -0.781 0.719 RESID 122 (T): -9.327 0.503 0.342 -2.795 3.006 -0.119 RESID 123 (T): -9.461 -0.374 1.190 0.780 1.005 -0.376 RESID 124 (F): -2.680 -0.217 0.696 0.898 -1.025 0.156 RESID 125 (F): 2.459 -0.463 ----- 1.244 -0.733 -0.155 RESID 126 (P): ----- -0.042 ----- -2.449 0.578 ----- RESID 127 (K): 0.659 -0.730 0.050 1.833 0.318 -0.288 RESID 128 (F): -7.193 -0.277 -1.249 -1.204 -3.240 -1.067 RESID 129 (L): -0.006 0.068 -0.394 -1.141 2.856 -0.721 RESID 130 (R): -6.682 -0.006 1.780 -0.825 2.623 -1.278 RESID 131 (C): -2.243 -0.291 1.766 -1.913 4.149 0.044 RESID 132 (N): 0.108 0.237 0.175 -0.582 1.152 -0.727 RESID 133 (E): 0.807 -0.162 -1.242 0.190 -1.369 0.652 RESID 134 (T): 0.571 -0.287 -0.747 0.108 -0.002 -0.317 RESID 135 (L): 0.706 -0.478 -0.856 0.693 -0.436 -0.049 RESID 136 (F): -1.545 0.235 4.789 -1.554 0.881 -0.956 RESID 137 (P): ----- 0.230 ----- -1.136 0.078 ----- RESID 138 (T): 1.342 0.545 -0.383 -1.939 1.086 0.100 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 114 Average Difference: 0.865 +/- 3.413 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 130 Average Difference: 0.083 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.530 ppm Count: 108 Average Difference: -0.260 +/- 1.515 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 126 Average Difference: 0.318 +/- 1.465 ppm DATA CS_STAT_INFO CB RMS: 3.454 ppm Count: 122 Average Difference: -0.819 +/- 3.369 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 114 Average Difference: 0.002 +/- 0.566 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 110.596 -0.196 RESID 13 (G): C 173.560 173.560 172.611 0.949 RESID 13 (G): CA 45.111 45.111 45.703 -0.592 RESID 13 (G): H 8.335 8.335 8.446 -0.111 RESID 14 (L): N 121.222 121.222 121.140 0.082 RESID 14 (L): HA 4.378 4.378 4.426 -0.048 RESID 14 (L): C 177.119 177.119 174.820 2.299 RESID 14 (L): CA 54.838 54.838 54.312 0.526 RESID 14 (L): CB 42.429 42.429 45.334 -2.905 RESID 14 (L): H 7.915 7.915 7.750 0.165 RESID 15 (V): N 123.222 123.222 119.790 3.432 RESID 15 (V): HA 4.335 4.335 4.593 -0.258 RESID 15 (V): C 175.602 175.602 173.872 1.730 RESID 15 (V): CA 59.375 59.375 58.793 0.582 RESID 15 (V): CB 33.197 33.197 35.704 -2.507 RESID 15 (V): H 8.297 8.297 8.435 -0.138 RESID 16 (P): HA 4.379 4.379 4.607 -0.228 RESID 16 (P): CA 62.925 62.925 63.476 -0.551 RESID 16 (P): CB 32.043 32.043 30.600 1.443 RESID 17 (R): N 122.742 122.742 121.154 1.588 RESID 17 (R): HA 4.219 4.219 4.581 -0.362 RESID 17 (R): C 176.586 176.586 176.759 -0.173 RESID 17 (R): CA 55.479 55.479 56.387 -0.908 RESID 17 (R): CB 30.889 30.889 31.851 -0.962 RESID 17 (R): H 8.469 8.469 8.638 -0.169 RESID 18 (G): N 111.993 111.993 106.602 5.391 RESID 18 (G): C 174.453 174.453 173.750 0.703 RESID 18 (G): CA 45.670 45.670 45.254 0.416 RESID 18 (G): H 8.538 8.538 8.625 -0.087 RESID 19 (S): HA 4.318 4.318 4.487 -0.169 RESID 19 (S): CA 58.480 58.480 58.473 0.007 RESID 19 (S): CB 63.535 63.535 64.389 -0.854 RESID 20 (H): N 120.039 120.039 121.703 -1.664 RESID 20 (H): HA 4.678 4.678 4.879 -0.201 RESID 20 (H): C 174.263 174.263 173.806 0.457 RESID 20 (H): CA 55.889 55.889 56.365 -0.476 RESID 20 (H): CB 32.027 32.027 29.085 2.942 RESID 20 (H): H 8.344 8.344 8.725 -0.381 RESID 21 (M): N 120.453 120.453 120.040 0.413 RESID 21 (M): HA 4.676 4.676 4.688 -0.012 RESID 21 (M): C 174.808 174.808 174.188 0.620 RESID 21 (M): CA 54.232 54.232 56.880 -2.648 RESID 21 (M): CB 32.377 32.377 35.893 -3.516 RESID 21 (M): H 8.587 8.587 8.064 0.523 RESID 22 (V): N 112.794 112.794 115.836 -3.042 RESID 22 (V): HA 5.297 5.297 4.994 0.303 RESID 22 (V): C 175.218 175.218 173.939 1.279 RESID 22 (V): CA 57.885 57.885 59.435 -1.550 RESID 22 (V): CB 35.895 35.895 35.597 0.298 RESID 22 (V): H 7.805 7.805 7.575 0.230 RESID 23 (R): N 117.854 117.854 122.052 -4.198 RESID 23 (R): HA 4.578 4.578 4.641 -0.063 RESID 23 (R): C 174.128 174.128 174.525 -0.397 RESID 23 (R): CA 54.192 54.192 54.639 -0.447 RESID 23 (R): CB 34.757 34.757 33.642 1.115 RESID 23 (R): H 8.430 8.430 7.899 0.531 RESID 24 (R): N 124.928 124.928 123.588 1.340 RESID 24 (R): HA 4.619 4.619 4.553 0.066 RESID 24 (R): C 176.265 176.265 175.758 0.507 RESID 24 (R): CA 57.824 57.824 56.366 1.458 RESID 24 (R): CB 29.913 29.913 28.371 1.542 RESID 24 (R): H 8.569 8.569 8.625 -0.056 RESID 25 (A): N 127.390 127.390 123.638 3.752 RESID 25 (A): HA 4.379 4.379 4.481 -0.102 RESID 25 (A): C 174.173 174.173 176.345 -2.172 RESID 25 (A): CA 51.382 51.382 50.582 0.800 RESID 25 (A): CB 23.050 23.050 20.513 2.537 RESID 25 (A): H 8.082 8.082 7.860 0.222 RESID 26 (R): N 116.820 116.820 118.199 -1.379 RESID 26 (R): HA 4.692 4.692 4.510 0.182 RESID 26 (R): C 177.847 177.847 175.259 2.588 RESID 26 (R): CA 55.271 55.271 56.344 -1.073 RESID 26 (R): CB 31.215 31.215 31.801 -0.586 RESID 26 (R): H 8.133 8.133 8.445 -0.312 RESID 27 (C): N 126.567 126.567 121.733 4.834 RESID 27 (C): HA 5.732 5.732 5.493 0.239 RESID 27 (C): C 175.288 175.288 174.314 0.974 RESID 27 (C): CA 51.785 51.785 57.292 -5.507 RESID 27 (C): CB 38.246 38.246 29.649 8.597 RESID 27 (C): H 9.709 9.709 8.572 1.137 RESID 28 (Y): N 120.309 120.309 120.827 -0.518 RESID 28 (Y): HA 5.079 5.079 5.085 -0.006 RESID 28 (Y): CA 54.951 54.951 54.209 0.742 RESID 28 (Y): CB 39.807 39.807 38.868 0.939 RESID 28 (Y): H 8.870 8.870 8.976 -0.106 RESID 29 (P): HA 4.836 4.836 4.771 0.065 RESID 29 (P): CA 61.773 61.773 62.701 -0.928 RESID 29 (P): CB 31.173 31.173 32.243 -1.070 RESID 30 (T): N 115.177 115.177 118.979 -3.802 RESID 30 (T): HA 4.253 4.253 4.295 -0.042 RESID 30 (T): C 173.688 173.688 175.529 -1.841 RESID 30 (T): CA 61.324 61.324 64.257 -2.933 RESID 30 (T): CB 70.191 70.191 69.216 0.976 RESID 30 (T): H 7.978 7.978 8.846 -0.868 RESID 31 (S): N 116.822 116.822 115.180 1.642 RESID 31 (S): HA 4.702 4.702 4.627 0.075 RESID 31 (S): C 175.079 175.079 174.586 0.493 RESID 31 (S): CA 57.057 57.057 56.563 0.494 RESID 31 (S): CB 66.020 66.020 64.672 1.348 RESID 31 (S): H 8.451 8.451 8.195 0.256 RESID 32 (N): N 118.803 118.803 119.483 -0.680 RESID 32 (N): HA 4.385 4.385 4.650 -0.265 RESID 32 (N): C 175.705 175.705 176.005 -0.300 RESID 32 (N): CA 55.564 55.564 55.474 0.090 RESID 32 (N): CB 37.637 37.637 38.874 -1.237 RESID 32 (N): H 8.802 8.802 8.747 0.055 RESID 33 (A): N 118.571 118.571 121.615 -3.044 RESID 33 (A): HA 4.262 4.262 4.457 -0.195 RESID 33 (A): C 179.229 179.229 177.223 2.006 RESID 33 (A): CA 53.087 53.087 53.810 -0.723 RESID 33 (A): CB 19.563 19.563 19.482 0.081 RESID 33 (A): H 8.004 8.004 7.968 0.036 RESID 34 (T): N 106.312 106.312 110.590 -4.278 RESID 34 (T): HA 4.581 4.581 4.314 0.267 RESID 34 (T): C 175.334 175.334 172.626 2.708 RESID 34 (T): CA 60.586 60.586 61.350 -0.764 RESID 34 (T): CB 70.195 70.195 70.102 0.093 RESID 34 (T): H 7.551 7.551 7.498 0.053 RESID 35 (N): N 122.599 122.599 120.975 1.624 RESID 35 (N): HA 4.528 4.528 4.831 -0.303 RESID 35 (N): C 174.221 174.221 174.253 -0.032 RESID 35 (N): CA 52.790 52.790 53.099 -0.309 RESID 35 (N): CB 36.768 36.768 39.730 -2.962 RESID 35 (N): H 7.897 7.897 8.422 -0.525 RESID 36 (T): N 107.151 107.151 118.765 -11.614 RESID 36 (T): HA 4.979 4.979 4.492 0.487 RESID 36 (T): C 173.651 173.651 173.155 0.496 RESID 36 (T): CA 59.011 59.011 61.959 -2.948 RESID 36 (T): CB 72.745 72.745 70.824 1.921 RESID 36 (T): H 7.490 7.490 8.303 -0.813 RESID 37 (C): N 118.809 118.809 126.496 -7.687 RESID 37 (C): HA 4.095 4.095 4.863 -0.768 RESID 37 (C): C 173.688 173.688 173.560 0.128 RESID 37 (C): CA 55.634 55.634 58.532 -2.898 RESID 37 (C): CB 45.854 45.854 28.885 16.969 RESID 37 (C): H 8.632 8.632 8.549 0.083 RESID 38 (F): N 128.190 128.190 124.872 3.318 RESID 38 (F): HA 4.275 4.275 4.154 0.121 RESID 38 (F): C 176.261 176.261 176.542 -0.281 RESID 38 (F): CA 59.067 59.067 58.403 0.664 RESID 38 (F): CB 36.576 36.576 37.895 -1.319 RESID 38 (F): H 9.018 9.018 9.367 -0.349 RESID 39 (G): N 104.504 104.504 106.964 -2.460 RESID 39 (G): C 174.173 174.173 174.628 -0.455 RESID 39 (G): CA 45.112 45.112 45.437 -0.325 RESID 39 (G): H 8.566 8.566 8.490 0.076 RESID 40 (S): N 116.201 116.201 121.196 -4.995 RESID 40 (S): HA 4.529 4.529 4.377 0.152 RESID 40 (S): C 173.873 173.873 174.129 -0.256 RESID 40 (S): CA 57.436 57.436 59.413 -1.977 RESID 40 (S): CB 63.718 63.718 63.736 -0.018 RESID 40 (S): H 7.533 7.533 8.109 -0.576 RESID 41 (K): N 127.456 127.456 126.572 0.884 RESID 41 (K): HA 4.056 4.056 4.109 -0.053 RESID 41 (K): C 176.632 176.632 176.465 0.167 RESID 41 (K): CA 56.409 56.409 56.652 -0.243 RESID 41 (K): CB 32.169 32.169 32.830 -0.661 RESID 41 (K): H 8.768 8.768 8.332 0.436 RESID 42 (L): N 128.016 128.016 125.833 2.183 RESID 42 (L): HA 4.120 4.120 4.249 -0.129 RESID 42 (L): CA 52.010 52.010 52.887 -0.877 RESID 42 (L): CB 40.680 40.680 40.997 -0.317 RESID 42 (L): H 8.304 8.304 8.240 0.064 RESID 43 (P): HA 4.453 4.453 4.217 0.236 RESID 43 (P): CA 62.807 62.807 63.837 -1.030 RESID 43 (P): CB 29.625 29.625 31.709 -2.084 RESID 44 (Y): N 116.871 116.871 114.609 2.262 RESID 44 (Y): HA 4.689 4.689 4.877 -0.188 RESID 44 (Y): C 175.239 175.239 174.982 0.257 RESID 44 (Y): CA 53.718 53.718 54.690 -0.972 RESID 44 (Y): CB 38.637 38.637 40.362 -1.725 RESID 44 (Y): H 6.311 6.311 6.811 -0.500 RESID 45 (E): N 118.221 118.221 120.143 -1.922 RESID 45 (E): HA 4.138 4.138 4.611 -0.473 RESID 45 (E): C 176.282 176.282 175.189 1.093 RESID 45 (E): CA 57.502 57.502 55.964 1.538 RESID 45 (E): CB 31.105 31.105 29.967 1.138 RESID 45 (E): H 8.591 8.591 8.786 -0.195 RESID 46 (L): N 119.826 119.826 119.435 0.391 RESID 46 (L): HA 4.974 4.974 5.312 -0.338 RESID 46 (L): C 175.420 175.420 176.471 -1.051 RESID 46 (L): CA 53.202 53.202 53.199 0.003 RESID 46 (L): CB 43.587 43.587 45.153 -1.565 RESID 46 (L): H 8.176 8.176 7.728 0.448 RESID 47 (S): N 111.561 111.561 113.158 -1.597 RESID 47 (S): HA 5.020 5.020 4.549 0.471 RESID 47 (S): C 173.833 173.833 172.193 1.640 RESID 47 (S): CA 53.006 53.006 56.865 -3.859 RESID 47 (S): CB 64.691 64.691 64.938 -0.247 RESID 47 (S): H 7.924 7.924 8.412 -0.488 RESID 48 (S): N 111.459 111.459 120.885 -9.426 RESID 48 (S): HA 4.841 4.841 5.006 -0.165 RESID 48 (S): C 175.602 175.602 175.442 0.160 RESID 48 (S): CA 57.388 57.388 55.477 1.911 RESID 48 (S): CB 66.333 66.333 64.122 2.211 RESID 48 (S): H 8.628 8.628 8.693 -0.065 RESID 49 (L): N 128.995 128.995 130.633 -1.638 RESID 49 (L): HA 4.383 4.383 4.406 -0.023 RESID 49 (L): C 179.571 179.571 178.126 1.445 RESID 49 (L): CA 56.032 56.032 57.160 -1.128 RESID 49 (L): CB 41.904 41.904 41.543 0.361 RESID 49 (L): H 9.519 9.519 9.265 0.254 RESID 50 (D): N 115.013 115.013 119.320 -4.307 RESID 50 (D): HA 4.168 4.168 4.392 -0.224 RESID 50 (D): C 176.486 176.486 178.157 -1.671 RESID 50 (D): CA 58.352 58.352 56.536 1.816 RESID 50 (D): CB 41.259 41.259 40.450 0.809 RESID 50 (D): H 8.191 8.191 8.456 -0.265 RESID 51 (L): N 118.298 118.298 118.037 0.261 RESID 51 (L): HA 4.329 4.329 4.169 0.160 RESID 51 (L): C 175.556 175.556 177.322 -1.766 RESID 51 (L): CA 54.483 54.483 56.620 -2.137 RESID 51 (L): CB 39.219 39.219 41.846 -2.627 RESID 51 (L): H 8.732 8.732 7.749 0.983 RESID 52 (T): N 106.427 106.427 109.812 -3.385 RESID 52 (T): HA 2.784 2.784 4.520 -1.736 RESID 52 (T): C 172.812 172.812 173.770 -0.958 RESID 52 (T): CA 58.759 58.759 60.395 -1.636 RESID 52 (T): CB 71.985 71.985 71.208 0.777 RESID 52 (T): H 7.574 7.574 7.589 -0.015 RESID 53 (D): HA 4.398 4.398 4.783 -0.385 RESID 53 (D): CA 52.757 52.757 52.696 0.061 RESID 53 (D): CB 40.737 40.737 39.269 1.468 RESID 54 (F): N 117.929 117.929 117.866 0.063 RESID 54 (F): HA 4.498 4.498 4.683 -0.185 RESID 54 (F): C 176.169 176.169 175.195 0.974 RESID 54 (F): CA 57.477 57.477 56.348 1.129 RESID 54 (F): CB 39.270 39.270 40.700 -1.430 RESID 54 (F): H 7.575 7.575 7.296 0.279 RESID 55 (H): N 115.333 115.333 117.123 -1.790 RESID 55 (H): HA 4.585 4.585 4.854 -0.269 RESID 55 (H): C 175.080 175.080 174.064 1.016 RESID 55 (H): CA 56.439 56.439 55.735 0.704 RESID 55 (H): CB 31.104 31.104 31.507 -0.403 RESID 55 (H): H 9.230 9.230 8.793 0.437 RESID 56 (T): N 106.891 106.891 111.791 -4.900 RESID 56 (T): HA 4.528 4.528 4.421 0.107 RESID 56 (T): C 173.696 173.696 174.089 -0.393 RESID 56 (T): CA 58.725 58.725 60.755 -2.030 RESID 56 (T): CB 72.851 72.851 70.255 2.595 RESID 56 (T): H 7.343 7.343 7.353 -0.010 RESID 57 (E): N 121.798 121.798 124.115 -2.317 RESID 57 (E): HA 3.611 3.611 3.843 -0.232 RESID 57 (E): C 178.417 178.417 178.200 0.217 RESID 57 (E): CA 59.380 59.380 59.756 -0.376 RESID 57 (E): CB 29.873 29.873 29.523 0.350 RESID 57 (E): H 8.841 8.841 8.688 0.153 RESID 58 (K): N 121.091 121.091 118.139 2.952 RESID 58 (K): HA 3.903 3.903 3.905 -0.002 RESID 58 (K): C 177.745 177.745 178.859 -1.114 RESID 58 (K): CA 59.470 59.470 59.173 0.297 RESID 58 (K): CB 32.130 32.130 31.821 0.309 RESID 58 (K): H 8.307 8.307 7.711 0.596 RESID 59 (E): N 117.790 117.790 119.545 -1.755 RESID 59 (E): HA 3.852 3.852 3.963 -0.111 RESID 59 (E): C 178.051 178.051 178.232 -0.181 RESID 59 (E): CA 59.094 59.094 59.148 -0.054 RESID 59 (E): CB 30.468 30.468 29.302 1.166 RESID 59 (E): H 7.537 7.537 7.665 -0.128 RESID 60 (L): N 118.763 118.763 120.945 -2.182 RESID 60 (L): HA 3.211 3.211 2.826 0.385 RESID 60 (L): C 178.070 178.070 178.285 -0.215 RESID 60 (L): CA 59.007 59.007 57.008 1.999 RESID 60 (L): CB 42.750 42.750 41.761 0.989 RESID 60 (L): H 7.321 7.321 7.062 0.259 RESID 61 (N): N 116.987 116.987 116.283 0.704 RESID 61 (N): HA 4.127 4.127 4.245 -0.118 RESID 61 (N): C 177.689 177.689 177.287 0.402 RESID 61 (N): CA 57.310 57.310 56.106 1.204 RESID 61 (N): CB 39.288 39.288 38.618 0.670 RESID 61 (N): H 8.335 8.335 7.890 0.445 RESID 62 (D): N 120.935 120.935 119.803 1.132 RESID 62 (D): HA 4.306 4.306 4.354 -0.048 RESID 62 (D): C 178.868 178.868 178.580 0.288 RESID 62 (D): CA 57.510 57.510 56.742 0.768 RESID 62 (D): CB 39.596 39.596 41.152 -1.556 RESID 62 (D): H 8.376 8.376 7.845 0.531 RESID 63 (K): N 119.626 119.626 120.437 -0.811 RESID 63 (K): HA 4.168 4.168 4.142 0.026 RESID 63 (K): C 179.458 179.458 178.636 0.822 RESID 63 (K): CA 55.698 55.698 58.588 -2.890 RESID 63 (K): CB 31.082 31.082 32.038 -0.955 RESID 63 (K): H 7.748 7.748 7.599 0.149 RESID 64 (L): N 120.255 120.255 120.585 -0.330 RESID 64 (L): HA 3.688 3.688 4.088 -0.400 RESID 64 (L): C 178.732 178.732 178.248 0.484 RESID 64 (L): CA 57.722 57.722 58.753 -1.031 RESID 64 (L): CB 41.236 41.236 41.686 -0.450 RESID 64 (L): H 8.221 8.221 7.550 0.671 RESID 65 (N): N 113.630 113.630 116.672 -3.042 RESID 65 (N): HA 4.580 4.580 4.209 0.371 RESID 65 (N): C 178.394 178.394 177.478 0.916 RESID 65 (N): CA 55.628 55.628 56.373 -0.745 RESID 65 (N): CB 38.269 38.269 37.938 0.331 RESID 65 (N): H 7.482 7.482 7.649 -0.167 RESID 66 (D): N 120.683 120.683 120.175 0.508 RESID 66 (D): HA 4.482 4.482 4.439 0.043 RESID 66 (D): C 179.095 179.095 178.888 0.207 RESID 66 (D): CA 56.623 56.623 57.337 -0.714 RESID 66 (D): CB 39.883 39.883 41.099 -1.216 RESID 66 (D): H 7.834 7.834 8.200 -0.366 RESID 67 (Y): N 116.512 116.512 120.182 -3.670 RESID 67 (Y): HA 3.984 3.984 4.392 -0.408 RESID 67 (Y): C 176.554 176.554 178.033 -1.479 RESID 67 (Y): CA 62.142 62.142 60.537 1.605 RESID 67 (Y): CB 37.436 37.436 38.243 -0.807 RESID 67 (Y): H 8.132 8.132 7.778 0.354 RESID 68 (Y): N 118.786 118.786 120.678 -1.892 RESID 68 (Y): HA 3.632 3.632 3.242 0.390 RESID 68 (Y): C 177.915 177.915 177.690 0.225 RESID 68 (Y): CA 61.395 61.395 61.673 -0.278 RESID 68 (Y): CB 37.345 37.345 37.337 0.008 RESID 68 (Y): H 7.558 7.558 8.330 -0.772 RESID 69 (A): N 120.715 120.715 121.902 -1.187 RESID 69 (A): HA 3.935 3.935 3.966 -0.031 RESID 69 (A): C 179.390 179.390 179.258 0.132 RESID 69 (A): CA 54.015 54.015 54.645 -0.631 RESID 69 (A): CB 18.529 18.529 17.798 0.731 RESID 69 (A): H 7.453 7.453 7.746 -0.293 RESID 70 (L): N 117.212 117.212 119.216 -2.004 RESID 70 (L): HA 3.765 3.765 3.983 -0.218 RESID 70 (L): C 177.280 177.280 177.952 -0.672 RESID 70 (L): CA 56.634 56.634 56.665 -0.031 RESID 70 (L): CB 41.045 41.045 41.905 -0.860 RESID 70 (L): H 7.764 7.764 8.101 -0.337 RESID 71 (K): N 118.756 118.756 118.929 -0.173 RESID 71 (K): HA 3.039 3.039 3.500 -0.461 RESID 71 (K): C 177.121 177.121 177.806 -0.685 RESID 71 (K): CA 58.865 58.865 58.757 0.108 RESID 71 (K): CB 31.247 31.247 30.875 0.372 RESID 71 (K): H 7.001 7.001 7.986 -0.985 RESID 72 (H): N 113.331 113.331 118.436 -5.105 RESID 72 (H): HA 4.304 4.304 4.284 0.020 RESID 72 (H): C 174.232 174.232 175.944 -1.712 RESID 72 (H): CA 57.245 57.245 58.631 -1.386 RESID 72 (H): CB 30.221 30.221 30.474 -0.253 RESID 72 (H): H 6.973 6.973 7.547 -0.574 RESID 73 (V): N 121.486 121.486 120.821 0.665 RESID 73 (V): HA 4.531 4.531 4.418 0.113 RESID 73 (V): CA 59.159 59.159 59.909 -0.750 RESID 73 (V): CB 30.604 30.604 32.661 -2.057 RESID 73 (V): H 7.821 7.821 7.906 -0.085 RESID 74 (P): HA 4.070 4.070 4.682 -0.612 RESID 74 (P): CA 66.637 66.637 65.142 1.495 RESID 74 (P): CB 32.212 32.212 32.078 0.134 RESID 75 (K): N 116.832 116.832 118.991 -2.159 RESID 75 (K): HA 4.099 4.099 4.191 -0.092 RESID 75 (K): C 180.048 180.048 178.088 1.960 RESID 75 (K): CA 59.398 59.398 59.054 0.344 RESID 75 (K): CB 31.296 31.296 31.747 -0.451 RESID 75 (K): H 9.234 9.234 8.758 0.476 RESID 76 (C): N 116.333 116.333 117.850 -1.517 RESID 76 (C): HA 4.320 4.320 4.675 -0.355 RESID 76 (C): C 175.012 175.012 176.376 -1.364 RESID 76 (C): CA 58.297 58.297 60.410 -2.113 RESID 76 (C): CB 38.803 38.803 27.852 10.951 RESID 76 (C): H 7.496 7.496 7.779 -0.283 RESID 77 (W): N 119.987 119.987 123.122 -3.135 RESID 77 (W): HA 4.452 4.452 4.295 0.157 RESID 77 (W): C 177.462 177.462 177.867 -0.405 RESID 77 (W): CA 58.821 58.821 60.109 -1.288 RESID 77 (W): CB 30.425 30.425 29.247 1.178 RESID 77 (W): H 8.254 8.254 8.670 -0.416 RESID 78 (A): N 116.093 116.093 119.549 -3.456 RESID 78 (A): HA 3.736 3.736 3.536 0.200 RESID 78 (A): C 178.845 178.845 178.866 -0.021 RESID 78 (A): CA 54.188 54.188 53.825 0.363 RESID 78 (A): CB 18.323 18.323 17.744 0.579 RESID 78 (A): H 7.968 7.968 7.964 0.004 RESID 79 (A): N 116.351 116.351 120.627 -4.276 RESID 79 (A): HA 4.147 4.147 4.179 -0.032 RESID 79 (A): C 178.414 178.414 177.915 0.499 RESID 79 (A): CA 53.243 53.243 54.083 -0.840 RESID 79 (A): CB 19.832 19.832 19.109 0.723 RESID 79 (A): H 6.929 6.929 7.244 -0.315 RESID 80 (I): N 115.150 115.150 117.179 -2.029 RESID 80 (I): HA 4.218 4.218 4.162 0.056 RESID 80 (I): C 176.350 176.350 176.138 0.212 RESID 80 (I): CA 62.069 62.069 59.830 2.239 RESID 80 (I): CB 39.375 39.375 37.934 1.441 RESID 80 (I): H 8.695 8.695 7.461 1.234 RESID 81 (Q): N 122.564 122.564 121.494 1.070 RESID 81 (Q): HA 3.332 3.332 3.889 -0.557 RESID 81 (Q): C 173.470 173.470 175.153 -1.683 RESID 81 (Q): CA 61.829 61.829 61.070 0.759 RESID 81 (Q): CB 25.973 25.973 26.961 -0.988 RESID 81 (Q): H 7.315 7.315 7.289 0.026 RESID 82 (P): HA 4.076 4.076 4.198 -0.122 RESID 82 (P): CA 65.894 65.894 64.732 1.162 RESID 82 (P): CB 30.481 30.481 31.506 -1.025 RESID 83 (F): N 119.137 119.137 118.866 0.271 RESID 83 (F): HA 4.289 4.289 4.340 -0.051 RESID 83 (F): C 175.919 175.919 175.973 -0.054 RESID 83 (F): CA 59.712 59.712 56.831 2.881 RESID 83 (F): CB 39.329 39.329 38.790 0.539 RESID 83 (F): H 6.892 6.892 7.867 -0.975 RESID 84 (L): N 116.693 116.693 119.603 -2.910 RESID 84 (L): HA 3.611 3.611 3.250 0.361 RESID 84 (L): C 180.297 180.297 177.465 2.832 RESID 84 (L): CA 57.952 57.952 57.231 0.721 RESID 84 (L): CB 41.645 41.645 40.543 1.102 RESID 84 (L): H 8.589 8.589 7.685 0.904 RESID 85 (C): N 115.085 115.085 115.650 -0.565 RESID 85 (C): HA 4.127 4.127 4.372 -0.245 RESID 85 (C): C 175.556 175.556 176.002 -0.446 RESID 85 (C): CA 57.678 57.678 60.537 -2.859 RESID 85 (C): CB 39.396 39.396 27.604 11.792 RESID 85 (C): H 8.001 8.001 7.209 0.792 RESID 86 (A): N 121.743 121.743 121.401 0.342 RESID 86 (A): HA 3.922 3.922 4.257 -0.335 RESID 86 (A): C 177.745 177.745 177.158 0.587 RESID 86 (A): CA 54.306 54.306 53.617 0.688 RESID 86 (A): CB 18.778 18.778 18.145 0.633 RESID 86 (A): H 7.671 7.671 7.602 0.069 RESID 87 (V): N 115.667 115.667 115.511 0.156 RESID 87 (V): HA 3.735 3.735 3.508 0.227 RESID 87 (V): C 175.806 175.806 174.557 1.249 RESID 87 (V): CA 64.622 64.622 62.346 2.276 RESID 87 (V): CB 32.936 32.936 31.775 1.161 RESID 87 (V): H 7.460 7.460 7.047 0.413 RESID 88 (F): N 115.306 115.306 115.853 -0.547 RESID 88 (F): HA 4.048 4.048 4.700 -0.652 RESID 88 (F): C 176.192 176.192 175.195 0.997 RESID 88 (F): CA 60.420 60.420 57.899 2.521 RESID 88 (F): CB 40.182 40.182 40.545 -0.363 RESID 88 (F): H 8.930 8.930 6.998 1.932 RESID 89 (K): N 115.470 115.470 118.996 -3.526 RESID 89 (K): HA 4.816 4.816 4.806 0.010 RESID 89 (K): C 184.176 184.176 174.072 10.104 RESID 89 (K): CA 53.428 53.428 53.528 -0.100 RESID 89 (K): CB 33.274 33.274 32.600 0.673 RESID 89 (K): H 7.802 7.802 7.581 0.221 RESID 90 (P): HA 4.250 4.250 4.296 -0.046 RESID 90 (P): CA 62.682 62.682 62.632 0.050 RESID 90 (P): CB 32.358 32.358 32.350 0.008 RESID 91 (K): N 122.391 122.391 122.907 -0.516 RESID 91 (K): HA 3.039 3.039 2.117 0.922 RESID 91 (K): C 173.356 173.356 175.370 -2.014 RESID 91 (K): CA 58.027 58.027 56.353 1.674 RESID 91 (K): CB 31.285 31.285 31.806 -0.521 RESID 91 (K): H 8.537 8.537 8.213 0.324 RESID 92 (C): N 127.562 127.562 124.753 2.809 RESID 92 (C): HA 5.391 5.391 4.526 0.866 RESID 92 (C): C 171.655 171.655 173.741 -2.086 RESID 92 (C): CA 53.804 53.804 57.975 -4.171 RESID 92 (C): CB 41.219 41.219 27.188 14.031 RESID 92 (C): H 7.037 7.037 7.952 -0.915 RESID 93 (E): N 124.483 124.483 126.217 -1.734 RESID 93 (E): HA 4.492 4.492 4.684 -0.192 RESID 93 (E): C 173.371 173.371 174.127 -0.756 RESID 93 (E): CA 54.874 54.874 54.387 0.487 RESID 93 (E): CB 34.630 34.630 32.698 1.932 RESID 93 (E): H 9.401 9.401 8.014 1.387 RESID 94 (K): N 122.694 122.694 121.265 1.429 RESID 94 (K): HA 4.581 4.581 4.771 -0.190 RESID 94 (K): C 176.509 176.509 176.285 0.224 RESID 94 (K): CA 55.856 55.856 55.409 0.447 RESID 94 (K): CB 31.809 31.809 33.437 -1.628 RESID 94 (K): H 8.526 8.526 8.516 0.010 RESID 95 (I): N 128.382 128.382 126.137 2.245 RESID 95 (I): HA 4.049 4.049 4.185 -0.136 RESID 95 (I): C 176.337 176.337 176.175 0.162 RESID 95 (I): CA 60.847 60.847 60.084 0.763 RESID 95 (I): CB 39.625 39.625 38.544 1.081 RESID 95 (I): H 9.001 9.001 8.484 0.517 RESID 96 (N): N 127.596 127.596 127.742 -0.146 RESID 96 (N): HA 4.212 4.212 4.374 -0.162 RESID 96 (N): C 175.496 175.496 175.153 0.343 RESID 96 (N): CA 53.970 53.970 53.600 0.370 RESID 96 (N): CB 37.238 37.238 37.968 -0.730 RESID 96 (N): H 9.474 9.474 9.384 0.090 RESID 97 (G): N 101.656 101.656 102.460 -0.804 RESID 97 (G): C 173.651 173.651 173.831 -0.180 RESID 97 (G): CA 45.167 45.167 44.987 0.180 RESID 97 (G): H 8.476 8.476 8.329 0.147 RESID 98 (E): N 120.042 120.042 121.152 -1.110 RESID 98 (E): HA 4.587 4.587 4.456 0.131 RESID 98 (E): C 174.422 174.422 175.176 -0.754 RESID 98 (E): CA 54.294 54.294 54.494 -0.200 RESID 98 (E): CB 32.934 32.934 31.357 1.577 RESID 98 (E): H 7.591 7.591 7.946 -0.355 RESID 99 (D): N 126.603 126.603 127.465 -0.862 RESID 99 (D): HA 4.340 4.340 4.417 -0.077 RESID 99 (D): C 176.214 176.214 175.468 0.746 RESID 99 (D): CA 55.408 55.408 56.435 -1.027 RESID 99 (D): CB 41.629 41.629 40.943 0.686 RESID 99 (D): H 8.489 8.489 8.733 -0.244 RESID 100 (M): N 121.977 121.977 121.460 0.517 RESID 100 (M): HA 4.911 4.911 5.438 -0.527 RESID 100 (M): C 172.900 172.900 174.838 -1.938 RESID 100 (M): CA 53.649 53.649 53.462 0.187 RESID 100 (M): CB 35.529 35.529 37.246 -1.717 RESID 100 (M): H 8.853 8.853 8.573 0.280 RESID 101 (V): N 119.963 119.963 113.444 6.519 RESID 101 (V): HA 4.814 4.814 4.466 0.348 RESID 101 (V): C 172.991 172.991 172.996 -0.005 RESID 101 (V): CA 58.203 58.203 59.537 -1.334 RESID 101 (V): CB 34.629 34.629 35.078 -0.449 RESID 101 (V): H 8.964 8.964 8.174 0.790 RESID 102 (Y): N 125.849 125.849 121.725 4.124 RESID 102 (Y): HA 4.444 4.444 5.041 -0.597 RESID 102 (Y): C 176.464 176.464 175.880 0.584 RESID 102 (Y): CA 57.549 57.549 57.466 0.083 RESID 102 (Y): CB 38.274 38.274 40.618 -2.344 RESID 102 (Y): H 8.137 8.137 7.697 0.440 RESID 103 (L): N 123.151 123.151 121.557 1.594 RESID 103 (L): HA 4.683 4.683 5.034 -0.351 RESID 103 (L): CA 52.426 52.426 51.194 1.232 RESID 103 (L): CB 42.038 42.038 41.959 0.079 RESID 103 (L): H 8.308 8.308 8.129 0.179 RESID 104 (P): HA 4.678 4.678 4.487 0.191 RESID 104 (P): CA 61.704 61.704 62.679 -0.975 RESID 104 (P): CB 32.020 32.020 32.361 -0.341 RESID 105 (S): N 113.955 113.955 114.248 -0.293 RESID 105 (S): HA 4.632 4.632 4.649 -0.017 RESID 105 (S): C 175.473 175.473 175.982 -0.509 RESID 105 (S): CA 56.324 56.324 56.400 -0.076 RESID 105 (S): CB 65.193 65.193 65.130 0.063 RESID 105 (S): H 7.668 7.668 8.069 -0.401 RESID 106 (Y): N 122.582 122.582 120.131 2.451 RESID 106 (Y): HA 3.724 3.724 4.169 -0.445 RESID 106 (Y): C 178.116 178.116 177.685 0.431 RESID 106 (Y): CA 62.057 62.057 60.850 1.207 RESID 106 (Y): CB 37.925 37.925 37.635 0.290 RESID 106 (Y): H 8.492 8.492 9.147 -0.655 RESID 107 (E): N 118.362 118.362 119.396 -1.034 RESID 107 (E): HA 3.846 3.846 3.576 0.270 RESID 107 (E): C 177.421 177.421 178.766 -1.345 RESID 107 (E): CA 58.867 58.867 59.481 -0.614 RESID 107 (E): CB 28.969 28.969 28.767 0.202 RESID 107 (E): H 8.503 8.503 7.884 0.619 RESID 108 (M): N 116.221 116.221 117.155 -0.934 RESID 108 (M): HA 3.708 3.708 3.904 -0.196 RESID 108 (M): C 176.804 176.804 177.922 -1.118 RESID 108 (M): CA 58.648 58.648 58.465 0.183 RESID 108 (M): CB 33.058 33.058 31.607 1.452 RESID 108 (M): H 7.409 7.409 7.791 -0.382 RESID 109 (C): N 114.131 114.131 115.492 -1.361 RESID 109 (C): HA 3.857 3.857 3.900 -0.043 RESID 109 (C): C 178.047 178.047 176.939 1.108 RESID 109 (C): CA 58.737 58.737 60.780 -2.043 RESID 109 (C): CB 35.006 35.006 25.906 9.100 RESID 109 (C): H 6.817 6.817 7.777 -0.960 RESID 110 (R): N 124.629 124.629 121.516 3.113 RESID 110 (R): HA 3.376 3.376 4.036 -0.660 RESID 110 (R): C 179.435 179.435 178.062 1.373 RESID 110 (R): CA 59.641 59.641 59.202 0.439 RESID 110 (R): CB 29.273 29.273 29.634 -0.361 RESID 110 (R): H 8.885 8.885 7.606 1.279 RESID 111 (I): N 113.379 113.379 117.546 -4.167 RESID 111 (I): HA 3.796 3.796 3.756 0.040 RESID 111 (I): C 175.624 175.624 177.434 -1.810 RESID 111 (I): CA 63.811 63.811 64.139 -0.328 RESID 111 (I): CB 38.229 38.229 36.640 1.589 RESID 111 (I): H 7.422 7.422 8.086 -0.664 RESID 112 (T): N 109.403 109.403 109.526 -0.123 RESID 112 (T): HA 3.889 3.889 4.304 -0.415 RESID 112 (T): C 175.798 175.798 176.051 -0.253 RESID 112 (T): CA 62.856 62.856 64.368 -1.512 RESID 112 (T): CB 70.168 70.168 69.469 0.699 RESID 112 (T): H 7.574 7.574 7.449 0.125 RESID 113 (M): N 119.638 119.638 121.534 -1.896 RESID 113 (M): HA 3.541 3.541 4.518 -0.977 RESID 113 (M): C 177.174 177.174 177.473 -0.299 RESID 113 (M): CA 60.235 60.235 58.969 1.266 RESID 113 (M): CB 32.338 32.338 32.566 -0.228 RESID 113 (M): H 7.152 7.152 7.500 -0.348 RESID 114 (E): N 117.224 117.224 118.163 -0.939 RESID 114 (E): HA 4.114 4.114 4.225 -0.111 RESID 114 (E): CA 60.422 60.422 60.043 0.379 RESID 114 (E): CB 26.103 26.103 29.035 -2.932 RESID 114 (E): H 8.580 8.580 7.749 0.831 RESID 115 (P): HA 4.304 4.304 4.404 -0.100 RESID 115 (P): CA 65.128 65.128 64.232 0.896 RESID 115 (P): CB 31.141 31.141 32.009 -0.868 RESID 116 (C): N 111.879 111.879 120.491 -8.612 RESID 116 (C): HA 4.679 4.679 4.911 -0.232 RESID 116 (C): C 174.808 174.808 175.239 -0.431 RESID 116 (C): CA 54.060 54.060 57.729 -3.669 RESID 116 (C): CB 42.879 42.879 26.242 16.637 RESID 116 (C): H 7.208 7.208 8.275 -1.067 RESID 117 (R): N 123.750 123.750 125.067 -1.317 RESID 117 (R): HA 3.161 3.161 4.310 -1.149 RESID 117 (R): C 178.210 178.210 177.041 1.169 RESID 117 (R): CA 59.743 59.743 58.976 0.767 RESID 117 (R): CB 29.486 29.486 30.610 -1.124 RESID 117 (R): H 7.436 7.436 8.598 -1.162 RESID 118 (I): N 116.384 116.384 118.943 -2.559 RESID 118 (I): HA 4.000 4.000 4.125 -0.125 RESID 118 (I): C 176.577 176.577 176.569 0.008 RESID 118 (I): CA 63.166 63.166 63.397 -0.231 RESID 118 (I): CB 37.781 37.781 37.143 0.638 RESID 118 (I): H 8.130 8.130 8.254 -0.124 RESID 119 (L): N 119.738 119.738 118.535 1.203 RESID 119 (L): HA 4.540 4.540 4.436 0.104 RESID 119 (L): C 178.346 178.346 177.349 0.997 RESID 119 (L): CA 54.697 54.697 53.897 0.800 RESID 119 (L): CB 42.872 42.872 39.973 2.899 RESID 119 (L): H 7.771 7.771 7.681 0.090 RESID 120 (Y): N 121.945 121.945 116.705 5.240 RESID 120 (Y): HA 4.125 4.125 4.347 -0.222 RESID 120 (Y): C 176.169 176.169 175.593 0.576 RESID 120 (Y): CA 59.682 59.682 58.883 0.798 RESID 120 (Y): CB 37.180 37.180 38.413 -1.232 RESID 120 (Y): H 7.886 7.886 8.237 -0.351 RESID 121 (N): N 115.992 115.992 111.369 4.623 RESID 121 (N): HA 4.885 4.885 4.545 0.340 RESID 121 (N): C 175.612 175.612 175.254 0.358 RESID 121 (N): CA 52.670 52.670 53.329 -0.659 RESID 121 (N): CB 38.058 38.058 38.714 -0.656 RESID 121 (N): H 8.228 8.228 7.403 0.825 RESID 122 (T): N 109.094 109.094 117.206 -8.112 RESID 122 (T): HA 4.682 4.682 4.068 0.614 RESID 122 (T): C 175.844 175.844 175.502 0.342 RESID 122 (T): CA 61.815 61.815 63.309 -1.494 RESID 122 (T): CB 72.484 72.484 69.656 2.828 RESID 122 (T): H 7.649 7.649 7.677 -0.028 RESID 123 (T): N 112.067 112.067 117.722 -5.655 RESID 123 (T): HA 4.026 4.026 4.476 -0.450 RESID 123 (T): C 175.033 175.033 174.456 0.577 RESID 123 (T): CA 63.174 63.174 60.770 2.404 RESID 123 (T): CB 68.529 68.529 68.732 -0.203 RESID 123 (T): H 8.261 8.261 8.355 -0.094 RESID 124 (F): N 118.139 118.139 121.201 -3.062 RESID 124 (F): HA 4.153 4.153 4.249 -0.096 RESID 124 (F): C 175.398 175.398 173.747 1.651 RESID 124 (F): CA 59.890 59.890 58.501 1.389 RESID 124 (F): CB 39.668 39.668 39.612 0.056 RESID 124 (F): H 7.764 7.764 8.270 -0.506 RESID 125 (F): N 118.447 118.447 116.433 2.014 RESID 125 (F): HA 4.662 4.662 4.882 -0.220 RESID 125 (F): CA 56.245 56.245 54.198 2.047 RESID 125 (F): CB 38.810 38.810 38.477 0.333 RESID 125 (F): H 7.670 7.670 7.727 -0.057 RESID 126 (P): HA 4.398 4.398 4.362 0.036 RESID 126 (P): CA 62.432 62.432 65.362 -2.930 RESID 126 (P): CB 32.670 32.670 32.395 0.275 RESID 127 (K): N 118.753 118.753 118.012 0.741 RESID 127 (K): HA 3.580 3.580 4.134 -0.554 RESID 127 (K): C 177.977 177.977 177.990 -0.013 RESID 127 (K): CA 60.279 60.279 58.871 1.407 RESID 127 (K): CB 31.599 31.599 31.698 -0.099 RESID 127 (K): H 8.565 8.565 8.291 0.274 RESID 128 (F): N 110.638 110.638 117.352 -6.714 RESID 128 (F): HA 4.481 4.481 4.503 -0.022 RESID 128 (F): C 173.946 173.946 175.210 -1.264 RESID 128 (F): CA 57.841 57.841 59.659 -1.818 RESID 128 (F): CB 36.807 36.807 39.146 -2.339 RESID 128 (F): H 6.795 6.795 7.922 -1.127 RESID 129 (L): N 119.653 119.653 119.038 0.615 RESID 129 (L): HA 4.710 4.710 3.914 0.796 RESID 129 (L): C 175.398 175.398 177.377 -1.979 RESID 129 (L): CA 53.169 53.169 55.324 -2.155 RESID 129 (L): CB 44.901 44.901 43.180 1.721 RESID 129 (L): H 7.204 7.204 7.515 -0.311 RESID 130 (R): N 116.807 116.807 115.492 1.315 RESID 130 (R): HA 4.328 4.328 3.960 0.368 RESID 130 (R): C 177.099 177.099 174.379 2.720 RESID 130 (R): CA 55.250 55.250 57.181 -1.931 RESID 130 (R): CB 30.355 30.355 27.449 2.906 RESID 130 (R): H 7.090 7.090 8.588 -1.498 RESID 131 (C): N 117.271 117.271 114.847 2.424 RESID 131 (C): HA 4.588 4.588 4.846 -0.258 RESID 131 (C): C 175.022 175.022 173.103 1.919 RESID 131 (C): CA 54.449 54.449 56.862 -2.413 RESID 131 (C): CB 34.958 34.958 30.869 4.090 RESID 131 (C): H 8.210 8.210 8.176 0.034 RESID 132 (N): N 120.232 120.232 121.658 -1.426 RESID 132 (N): HA 4.811 4.811 4.629 0.182 RESID 132 (N): C 175.080 175.080 174.634 0.446 RESID 132 (N): CA 53.188 53.188 53.401 -0.213 RESID 132 (N): CB 40.003 40.003 38.501 1.502 RESID 132 (N): H 7.801 7.801 8.535 -0.734 RESID 133 (E): N 123.435 123.435 121.952 1.483 RESID 133 (E): HA 4.225 4.225 4.360 -0.135 RESID 133 (E): C 176.447 176.447 176.690 -0.243 RESID 133 (E): CA 57.928 57.928 57.558 0.370 RESID 133 (E): CB 29.822 29.822 31.164 -1.342 RESID 133 (E): H 9.086 9.086 8.615 0.471 RESID 134 (T): N 113.403 113.403 111.147 2.256 RESID 134 (T): HA 3.964 3.964 4.364 -0.400 RESID 134 (T): C 174.853 174.853 175.130 -0.277 RESID 134 (T): CA 63.694 63.694 61.893 1.801 RESID 134 (T): CB 68.841 68.841 68.906 -0.065 RESID 134 (T): H 8.067 8.067 8.185 -0.118 RESID 135 (L): N 121.377 121.377 120.071 1.306 RESID 135 (L): HA 3.964 3.964 4.159 -0.195 RESID 135 (L): C 176.215 176.215 176.685 -0.470 RESID 135 (L): CA 55.656 55.656 56.248 -0.592 RESID 135 (L): CB 42.291 42.291 42.344 -0.053 RESID 135 (L): H 7.448 7.448 7.667 -0.219 RESID 136 (F): N 117.704 117.704 114.952 2.752 RESID 136 (F): HA 5.202 5.202 4.621 0.581 RESID 136 (F): C 179.412 179.412 172.955 6.457 RESID 136 (F): CA 53.495 53.495 55.011 -1.516 RESID 136 (F): CB 39.248 39.248 39.183 0.065 RESID 136 (F): H 7.542 7.542 7.874 -0.332 RESID 137 (P): HA 4.528 4.528 4.557 -0.029 RESID 137 (P): CA 62.949 62.949 62.613 0.336 RESID 137 (P): CB 32.242 32.242 32.600 -0.358 RESID 138 (T): N 114.025 114.025 109.017 5.008 RESID 138 (T): HA 4.324 4.324 4.049 0.275 RESID 138 (T): C 174.175 174.175 174.951 -0.776 RESID 138 (T): CA 61.863 61.863 63.094 -1.231 RESID 138 (T): CB 69.742 69.742 68.129 1.613 RESID 138 (T): H 8.452 8.452 8.648 -0.196 N HA C CA CB H RESID 14 (L): 0.082 -0.048 2.299 0.526 -2.905 0.165 RESID 15 (V): 3.432 -0.258 1.730 0.582 -2.507 -0.138 RESID 16 (P): ----- -0.228 ----- -0.551 1.443 ----- RESID 17 (R): 1.588 -0.362 -0.173 -0.908 -0.962 -0.169 RESID 18 (G): 5.391 ----- 0.703 0.416 ----- -0.087 RESID 19 (S): ----- -0.169 ----- 0.007 -0.854 ----- RESID 20 (H): -1.664 -0.201 0.457 -0.476 2.942 -0.381 RESID 21 (M): 0.413 -0.012 0.620 -2.648 -3.516 0.523 RESID 22 (V): -3.042 0.303 1.279 -1.550 0.298 0.230 RESID 23 (R): -4.198 -0.063 -0.397 -0.447 1.115 0.531 RESID 24 (R): 1.340 0.066 0.507 1.458 1.542 -0.056 RESID 25 (A): 3.752 -0.102 -2.172 0.800 2.537 0.222 RESID 26 (R): -1.379 0.182 2.588 -1.073 -0.586 -0.312 RESID 27 (C): 4.834 0.239 0.974 -5.507 8.597 1.137 RESID 28 (Y): -0.518 -0.006 ----- 0.742 0.939 -0.106 RESID 29 (P): ----- 0.065 ----- -0.928 -1.070 ----- RESID 30 (T): -3.802 -0.042 -1.841 -2.933 0.976 -0.868 RESID 31 (S): 1.642 0.075 0.493 0.494 1.348 0.256 RESID 32 (N): -0.680 -0.265 -0.300 0.090 -1.237 0.055 RESID 33 (A): -3.044 -0.195 2.006 -0.723 0.081 0.036 RESID 34 (T): -4.278 0.267 2.708 -0.764 0.093 0.053 RESID 35 (N): 1.624 -0.303 -0.032 -0.309 -2.962 -0.525 RESID 36 (T): -11.614 0.487 0.496 -2.948 1.921 -0.813 RESID 37 (C): -7.687 -0.768 0.128 -2.898 16.969 0.083 RESID 38 (F): 3.318 0.121 -0.281 0.664 -1.319 -0.349 RESID 39 (G): -2.460 ----- -0.455 -0.325 ----- 0.076 RESID 40 (S): -4.995 0.152 -0.256 -1.977 -0.018 -0.576 RESID 41 (K): 0.884 -0.053 0.167 -0.243 -0.661 0.436 RESID 42 (L): 2.183 -0.129 ----- -0.877 -0.317 0.064 RESID 43 (P): ----- 0.236 ----- -1.030 -2.084 ----- RESID 44 (Y): 2.262 -0.188 0.257 -0.972 -1.725 -0.500 RESID 45 (E): -1.922 -0.473 1.093 1.538 1.138 -0.195 RESID 46 (L): 0.391 -0.338 -1.051 0.003 -1.565 0.448 RESID 47 (S): -1.597 0.471 1.640 -3.859 -0.247 -0.488 RESID 48 (S): -9.426 -0.165 0.160 1.911 2.211 -0.065 RESID 49 (L): -1.638 -0.023 1.445 -1.128 0.361 0.254 RESID 50 (D): -4.307 -0.224 -1.671 1.816 0.809 -0.265 RESID 51 (L): 0.261 0.160 -1.766 -2.137 -2.627 0.983 RESID 52 (T): -3.385 -1.736 -0.958 -1.636 0.777 -0.015 RESID 53 (D): ----- -0.385 ----- 0.061 1.468 ----- RESID 54 (F): 0.063 -0.185 0.974 1.129 -1.430 0.279 RESID 55 (H): -1.790 -0.269 1.016 0.704 -0.403 0.437 RESID 56 (T): -4.900 0.107 -0.393 -2.030 2.595 -0.010 RESID 57 (E): -2.317 -0.232 0.217 -0.376 0.350 0.153 RESID 58 (K): 2.952 -0.002 -1.114 0.297 0.309 0.596 RESID 59 (E): -1.755 -0.111 -0.181 -0.054 1.166 -0.128 RESID 60 (L): -2.182 0.385 -0.215 1.999 0.989 0.259 RESID 61 (N): 0.704 -0.118 0.402 1.204 0.670 0.445 RESID 62 (D): 1.132 -0.048 0.288 0.768 -1.556 0.531 RESID 63 (K): -0.811 0.026 0.822 -2.890 -0.955 0.149 RESID 64 (L): -0.330 -0.400 0.484 -1.031 -0.450 0.671 RESID 65 (N): -3.042 0.371 0.916 -0.745 0.331 -0.167 RESID 66 (D): 0.508 0.043 0.207 -0.714 -1.216 -0.366 RESID 67 (Y): -3.670 -0.408 -1.479 1.605 -0.807 0.354 RESID 68 (Y): -1.892 0.390 0.225 -0.278 0.008 -0.772 RESID 69 (A): -1.187 -0.031 0.132 -0.631 0.731 -0.293 RESID 70 (L): -2.004 -0.218 -0.672 -0.031 -0.860 -0.337 RESID 71 (K): -0.173 -0.461 -0.685 0.108 0.372 -0.985 RESID 72 (H): -5.105 0.020 -1.712 -1.386 -0.253 -0.574 RESID 73 (V): 0.665 0.113 ----- -0.750 -2.057 -0.085 RESID 74 (P): ----- -0.612 ----- 1.495 0.134 ----- RESID 75 (K): -2.159 -0.092 1.960 0.344 -0.451 0.476 RESID 76 (C): -1.517 -0.355 -1.364 -2.113 10.951 -0.283 RESID 77 (W): -3.135 0.157 -0.405 -1.288 1.178 -0.416 RESID 78 (A): -3.456 0.200 -0.021 0.363 0.579 0.004 RESID 79 (A): -4.276 -0.032 0.499 -0.840 0.723 -0.315 RESID 80 (I): -2.029 0.056 0.212 2.239 1.441 1.234 RESID 81 (Q): 1.070 -0.557 -1.683 0.759 -0.988 0.026 RESID 82 (P): ----- -0.122 ----- 1.162 -1.025 ----- RESID 83 (F): 0.271 -0.051 -0.054 2.881 0.539 -0.975 RESID 84 (L): -2.910 0.361 2.832 0.721 1.102 0.904 RESID 85 (C): -0.565 -0.245 -0.446 -2.859 11.792 0.792 RESID 86 (A): 0.342 -0.335 0.587 0.688 0.633 0.069 RESID 87 (V): 0.156 0.227 1.249 2.276 1.161 0.413 RESID 88 (F): -0.547 -0.652 0.997 2.521 -0.363 1.932 RESID 89 (K): -3.526 0.010 10.104 -0.100 0.673 0.221 RESID 90 (P): ----- -0.046 ----- 0.050 0.008 ----- RESID 91 (K): -0.516 0.922 -2.014 1.674 -0.521 0.324 RESID 92 (C): 2.809 0.866 -2.086 -4.171 14.031 -0.915 RESID 93 (E): -1.734 -0.192 -0.756 0.487 1.932 1.387 RESID 94 (K): 1.429 -0.190 0.224 0.447 -1.628 0.010 RESID 95 (I): 2.245 -0.136 0.162 0.763 1.081 0.517 RESID 96 (N): -0.146 -0.162 0.343 0.370 -0.730 0.090 RESID 97 (G): -0.804 ----- -0.180 0.180 ----- 0.147 RESID 98 (E): -1.110 0.131 -0.754 -0.200 1.577 -0.355 RESID 99 (D): -0.862 -0.077 0.746 -1.027 0.686 -0.244 RESID 100 (M): 0.517 -0.527 -1.938 0.187 -1.717 0.280 RESID 101 (V): 6.519 0.348 -0.005 -1.334 -0.449 0.790 RESID 102 (Y): 4.124 -0.597 0.584 0.083 -2.344 0.440 RESID 103 (L): 1.594 -0.351 ----- 1.232 0.079 0.179 RESID 104 (P): ----- 0.191 ----- -0.975 -0.341 ----- RESID 105 (S): -0.293 -0.017 -0.509 -0.076 0.063 -0.401 RESID 106 (Y): 2.451 -0.445 0.431 1.207 0.290 -0.655 RESID 107 (E): -1.034 0.270 -1.345 -0.614 0.202 0.619 RESID 108 (M): -0.934 -0.196 -1.118 0.183 1.452 -0.382 RESID 109 (C): -1.361 -0.043 1.108 -2.043 9.100 -0.960 RESID 110 (R): 3.113 -0.660 1.373 0.439 -0.361 1.279 RESID 111 (I): -4.167 0.040 -1.810 -0.328 1.589 -0.664 RESID 112 (T): -0.123 -0.415 -0.253 -1.512 0.699 0.125 RESID 113 (M): -1.896 -0.977 -0.299 1.266 -0.228 -0.348 RESID 114 (E): -0.939 -0.111 ----- 0.379 -2.932 0.831 RESID 115 (P): ----- -0.100 ----- 0.896 -0.868 ----- RESID 116 (C): -8.612 -0.232 -0.431 -3.669 16.637 -1.067 RESID 117 (R): -1.317 -1.149 1.169 0.767 -1.124 -1.162 RESID 118 (I): -2.559 -0.125 0.008 -0.231 0.638 -0.124 RESID 119 (L): 1.203 0.104 0.997 0.800 2.899 0.090 RESID 120 (Y): 5.240 -0.222 0.576 0.798 -1.232 -0.351 RESID 121 (N): 4.623 0.340 0.358 -0.659 -0.656 0.825 RESID 122 (T): -8.112 0.614 0.342 -1.494 2.828 -0.028 RESID 123 (T): -5.655 -0.450 0.577 2.404 -0.203 -0.094 RESID 124 (F): -3.062 -0.096 1.651 1.389 0.056 -0.506 RESID 125 (F): 2.014 -0.220 ----- 2.047 0.333 -0.057 RESID 126 (P): ----- 0.036 ----- -2.930 0.275 ----- RESID 127 (K): 0.741 -0.554 -0.013 1.407 -0.099 0.274 RESID 128 (F): -6.714 -0.022 -1.264 -1.818 -2.339 -1.127 RESID 129 (L): 0.615 0.796 -1.979 -2.155 1.721 -0.311 RESID 130 (R): 1.315 0.368 2.720 -1.931 2.906 -1.498 RESID 131 (C): 2.424 -0.258 1.919 -2.413 4.090 0.034 RESID 132 (N): -1.426 0.182 0.446 -0.213 1.502 -0.734 RESID 133 (E): 1.483 -0.135 -0.243 0.370 -1.342 0.471 RESID 134 (T): 2.256 -0.400 -0.277 1.801 -0.065 -0.118 RESID 135 (L): 1.306 -0.195 -0.470 -0.592 -0.053 -0.219 RESID 136 (F): 2.752 0.581 6.457 -1.516 0.065 -0.332 RESID 137 (P): ----- -0.029 ----- 0.336 -0.358 ----- RESID 138 (T): 5.008 0.275 -0.776 -1.231 1.613 -0.196 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 114 Average Difference: 0.732 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 130 Average Difference: 0.081 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.605 ppm Count: 108 Average Difference: -0.266 +/- 1.591 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 126 Average Difference: 0.273 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 3.393 ppm Count: 122 Average Difference: -0.777 +/- 3.316 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 114 Average Difference: 0.003 +/- 0.569 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 109.825 0.575 RESID 13 (G): C 173.560 173.560 171.999 1.561 RESID 13 (G): CA 45.111 45.111 45.710 -0.599 RESID 13 (G): H 8.335 8.335 8.535 -0.200 RESID 14 (L): N 121.222 121.222 122.095 -0.873 RESID 14 (L): HA 4.378 4.378 4.675 -0.296 RESID 14 (L): C 177.119 177.119 175.589 1.530 RESID 14 (L): CA 54.838 54.838 55.088 -0.250 RESID 14 (L): CB 42.429 42.429 43.973 -1.544 RESID 14 (L): H 7.915 7.915 8.220 -0.305 RESID 15 (V): N 123.222 123.222 124.784 -1.562 RESID 15 (V): HA 4.335 4.335 3.987 0.348 RESID 15 (V): C 175.602 175.602 176.434 -0.832 RESID 15 (V): CA 59.375 59.375 61.480 -2.105 RESID 15 (V): CB 33.197 33.197 31.592 1.605 RESID 15 (V): H 8.297 8.297 8.320 -0.023 RESID 16 (P): HA 4.379 4.379 4.205 0.174 RESID 16 (P): CA 62.925 62.925 64.008 -1.083 RESID 16 (P): CB 32.043 32.043 32.043 -0.000 RESID 17 (R): N 122.742 122.742 116.876 5.866 RESID 17 (R): HA 4.219 4.219 3.952 0.267 RESID 17 (R): C 176.586 176.586 177.086 -0.500 RESID 17 (R): CA 55.479 55.479 57.389 -1.911 RESID 17 (R): CB 30.889 30.889 29.421 1.468 RESID 17 (R): H 8.469 8.469 8.007 0.462 RESID 18 (G): N 111.993 111.993 104.568 7.425 RESID 18 (G): C 174.453 174.453 173.938 0.515 RESID 18 (G): CA 45.670 45.670 45.743 -0.073 RESID 18 (G): H 8.538 8.538 8.436 0.102 RESID 19 (S): HA 4.318 4.318 4.397 -0.079 RESID 19 (S): CA 58.480 58.480 57.938 0.541 RESID 19 (S): CB 63.535 63.535 63.819 -0.284 RESID 20 (H): N 120.039 120.039 116.912 3.127 RESID 20 (H): HA 4.678 4.678 4.194 0.484 RESID 20 (H): C 174.263 174.263 174.020 0.243 RESID 20 (H): CA 55.889 55.889 57.091 -1.202 RESID 20 (H): CB 32.027 32.027 27.379 4.648 RESID 20 (H): H 8.344 8.344 8.298 0.046 RESID 21 (M): N 120.453 120.453 114.467 5.986 RESID 21 (M): HA 4.676 4.676 4.493 0.183 RESID 21 (M): C 174.808 174.808 175.447 -0.639 RESID 21 (M): CA 54.232 54.232 55.754 -1.522 RESID 21 (M): CB 32.377 32.377 32.727 -0.350 RESID 21 (M): H 8.587 8.587 8.190 0.397 RESID 22 (V): N 112.794 112.794 116.127 -3.333 RESID 22 (V): HA 5.297 5.297 4.927 0.370 RESID 22 (V): C 175.218 175.218 174.100 1.118 RESID 22 (V): CA 57.885 57.885 60.008 -2.123 RESID 22 (V): CB 35.895 35.895 35.660 0.235 RESID 22 (V): H 7.805 7.805 7.505 0.300 RESID 23 (R): N 117.854 117.854 120.724 -2.870 RESID 23 (R): HA 4.578 4.578 4.665 -0.087 RESID 23 (R): C 174.128 174.128 174.780 -0.652 RESID 23 (R): CA 54.192 54.192 54.682 -0.490 RESID 23 (R): CB 34.757 34.757 33.822 0.935 RESID 23 (R): H 8.430 8.430 7.842 0.588 RESID 24 (R): N 124.928 124.928 123.255 1.673 RESID 24 (R): HA 4.619 4.619 4.531 0.088 RESID 24 (R): C 176.265 176.265 175.335 0.930 RESID 24 (R): CA 57.824 57.824 56.293 1.531 RESID 24 (R): CB 29.913 29.913 28.031 1.882 RESID 24 (R): H 8.569 8.569 8.694 -0.126 RESID 25 (A): N 127.390 127.390 125.257 2.133 RESID 25 (A): HA 4.379 4.379 4.561 -0.182 RESID 25 (A): C 174.173 174.173 176.996 -2.823 RESID 25 (A): CA 51.382 51.382 50.821 0.561 RESID 25 (A): CB 23.050 23.050 21.037 2.013 RESID 25 (A): H 8.082 8.082 8.081 0.001 RESID 26 (R): N 116.820 116.820 119.115 -2.295 RESID 26 (R): HA 4.692 4.692 4.230 0.462 RESID 26 (R): C 177.847 177.847 175.219 2.628 RESID 26 (R): CA 55.271 55.271 57.304 -2.033 RESID 26 (R): CB 31.215 31.215 31.141 0.074 RESID 26 (R): H 8.133 8.133 8.538 -0.405 RESID 27 (C): N 126.567 126.567 118.900 7.667 RESID 27 (C): HA 5.732 5.732 4.871 0.861 RESID 27 (C): C 175.288 175.288 173.339 1.949 RESID 27 (C): CA 51.785 51.785 57.921 -6.136 RESID 27 (C): CB 38.246 38.246 29.324 8.922 RESID 27 (C): H 9.709 9.709 8.271 1.438 RESID 28 (Y): N 120.309 120.309 124.098 -3.789 RESID 28 (Y): HA 5.079 5.079 5.182 -0.103 RESID 28 (Y): CA 54.951 54.951 54.139 0.812 RESID 28 (Y): CB 39.807 39.807 38.821 0.987 RESID 28 (Y): H 8.870 8.870 8.946 -0.076 RESID 29 (P): HA 4.836 4.836 4.848 -0.012 RESID 29 (P): CA 61.773 61.773 62.703 -0.930 RESID 29 (P): CB 31.173 31.173 32.259 -1.086 RESID 30 (T): N 115.177 115.177 121.210 -6.033 RESID 30 (T): HA 4.253 4.253 4.304 -0.051 RESID 30 (T): C 173.688 173.688 175.050 -1.362 RESID 30 (T): CA 61.324 61.324 64.828 -3.504 RESID 30 (T): CB 70.191 70.191 69.273 0.918 RESID 30 (T): H 7.978 7.978 8.841 -0.863 RESID 31 (S): N 116.822 116.822 115.040 1.782 RESID 31 (S): HA 4.702 4.702 4.641 0.061 RESID 31 (S): C 175.079 175.079 175.245 -0.166 RESID 31 (S): CA 57.057 57.057 57.042 0.015 RESID 31 (S): CB 66.020 66.020 65.364 0.656 RESID 31 (S): H 8.451 8.451 8.151 0.300 RESID 32 (N): N 118.803 118.803 120.617 -1.814 RESID 32 (N): HA 4.385 4.385 4.605 -0.220 RESID 32 (N): C 175.705 175.705 175.800 -0.095 RESID 32 (N): CA 55.564 55.564 56.075 -0.511 RESID 32 (N): CB 37.637 37.637 38.208 -0.571 RESID 32 (N): H 8.802 8.802 8.690 0.112 RESID 33 (A): N 118.571 118.571 122.384 -3.813 RESID 33 (A): HA 4.262 4.262 4.419 -0.157 RESID 33 (A): C 179.229 179.229 177.096 2.133 RESID 33 (A): CA 53.087 53.087 53.142 -0.055 RESID 33 (A): CB 19.563 19.563 19.556 0.007 RESID 33 (A): H 8.004 8.004 8.103 -0.099 RESID 34 (T): N 106.312 106.312 111.431 -5.119 RESID 34 (T): HA 4.581 4.581 4.291 0.290 RESID 34 (T): C 175.334 175.334 172.896 2.438 RESID 34 (T): CA 60.586 60.586 61.829 -1.243 RESID 34 (T): CB 70.195 70.195 69.600 0.595 RESID 34 (T): H 7.551 7.551 7.502 0.049 RESID 35 (N): N 122.599 122.599 125.298 -2.699 RESID 35 (N): HA 4.528 4.528 4.544 -0.016 RESID 35 (N): C 174.221 174.221 174.419 -0.198 RESID 35 (N): CA 52.790 52.790 54.100 -1.310 RESID 35 (N): CB 36.768 36.768 39.518 -2.750 RESID 35 (N): H 7.897 7.897 8.606 -0.709 RESID 36 (T): N 107.151 107.151 116.904 -9.753 RESID 36 (T): HA 4.979 4.979 4.525 0.454 RESID 36 (T): C 173.651 173.651 172.490 1.161 RESID 36 (T): CA 59.011 59.011 61.171 -2.160 RESID 36 (T): CB 72.745 72.745 70.936 1.809 RESID 36 (T): H 7.490 7.490 8.474 -0.984 RESID 37 (C): N 118.809 118.809 123.826 -5.017 RESID 37 (C): HA 4.095 4.095 4.629 -0.534 RESID 37 (C): C 173.688 173.688 173.580 0.108 RESID 37 (C): CA 55.634 55.634 58.462 -2.828 RESID 37 (C): CB 45.854 45.854 27.470 18.384 RESID 37 (C): H 8.632 8.632 8.241 0.391 RESID 38 (F): N 128.190 128.190 124.462 3.728 RESID 38 (F): HA 4.275 4.275 4.228 0.047 RESID 38 (F): C 176.261 176.261 176.724 -0.463 RESID 38 (F): CA 59.067 59.067 57.776 1.291 RESID 38 (F): CB 36.576 36.576 37.212 -0.636 RESID 38 (F): H 9.018 9.018 8.998 0.020 RESID 39 (G): N 104.504 104.504 106.723 -2.219 RESID 39 (G): C 174.173 174.173 174.485 -0.312 RESID 39 (G): CA 45.112 45.112 45.348 -0.236 RESID 39 (G): H 8.566 8.566 8.535 0.031 RESID 40 (S): N 116.201 116.201 120.927 -4.726 RESID 40 (S): HA 4.529 4.529 4.361 0.168 RESID 40 (S): C 173.873 173.873 174.164 -0.291 RESID 40 (S): CA 57.436 57.436 58.162 -0.726 RESID 40 (S): CB 63.718 63.718 63.422 0.296 RESID 40 (S): H 7.533 7.533 7.959 -0.426 RESID 41 (K): N 127.456 127.456 127.219 0.237 RESID 41 (K): HA 4.056 4.056 4.163 -0.107 RESID 41 (K): C 176.632 176.632 176.218 0.414 RESID 41 (K): CA 56.409 56.409 56.317 0.092 RESID 41 (K): CB 32.169 32.169 32.797 -0.628 RESID 41 (K): H 8.768 8.768 8.374 0.394 RESID 42 (L): N 128.016 128.016 124.990 3.026 RESID 42 (L): HA 4.120 4.120 4.310 -0.190 RESID 42 (L): CA 52.010 52.010 51.345 0.665 RESID 42 (L): CB 40.680 40.680 40.023 0.657 RESID 42 (L): H 8.304 8.304 8.328 -0.024 RESID 43 (P): HA 4.453 4.453 4.193 0.260 RESID 43 (P): CA 62.807 62.807 63.765 -0.958 RESID 43 (P): CB 29.625 29.625 31.627 -2.002 RESID 44 (Y): N 116.871 116.871 113.043 3.828 RESID 44 (Y): HA 4.689 4.689 4.804 -0.115 RESID 44 (Y): C 175.239 175.239 175.146 0.093 RESID 44 (Y): CA 53.718 53.718 55.005 -1.287 RESID 44 (Y): CB 38.637 38.637 40.455 -1.818 RESID 44 (Y): H 6.311 6.311 6.487 -0.176 RESID 45 (E): N 118.221 118.221 118.442 -0.221 RESID 45 (E): HA 4.138 4.138 4.626 -0.488 RESID 45 (E): C 176.282 176.282 175.032 1.250 RESID 45 (E): CA 57.502 57.502 55.803 1.699 RESID 45 (E): CB 31.105 31.105 31.026 0.080 RESID 45 (E): H 8.591 8.591 8.981 -0.390 RESID 46 (L): N 119.826 119.826 119.645 0.181 RESID 46 (L): HA 4.974 4.974 5.346 -0.372 RESID 46 (L): C 175.420 175.420 175.811 -0.391 RESID 46 (L): CA 53.202 53.202 53.453 -0.251 RESID 46 (L): CB 43.587 43.587 45.497 -1.910 RESID 46 (L): H 8.176 8.176 7.800 0.376 RESID 47 (S): N 111.561 111.561 112.684 -1.123 RESID 47 (S): HA 5.020 5.020 4.557 0.463 RESID 47 (S): C 173.833 173.833 171.987 1.846 RESID 47 (S): CA 53.006 53.006 56.710 -3.704 RESID 47 (S): CB 64.691 64.691 64.973 -0.282 RESID 47 (S): H 7.924 7.924 8.444 -0.520 RESID 48 (S): N 111.459 111.459 119.272 -7.813 RESID 48 (S): HA 4.841 4.841 4.762 0.079 RESID 48 (S): C 175.602 175.602 174.399 1.203 RESID 48 (S): CA 57.388 57.388 56.971 0.417 RESID 48 (S): CB 66.333 66.333 63.956 2.377 RESID 48 (S): H 8.628 8.628 8.665 -0.037 RESID 49 (L): N 128.995 128.995 130.594 -1.599 RESID 49 (L): HA 4.383 4.383 4.425 -0.042 RESID 49 (L): C 179.571 179.571 178.385 1.186 RESID 49 (L): CA 56.032 56.032 56.955 -0.922 RESID 49 (L): CB 41.904 41.904 41.541 0.363 RESID 49 (L): H 9.519 9.519 9.355 0.164 RESID 50 (D): N 115.013 115.013 119.805 -4.792 RESID 50 (D): HA 4.168 4.168 4.371 -0.203 RESID 50 (D): C 176.486 176.486 177.567 -1.081 RESID 50 (D): CA 58.352 58.352 56.548 1.804 RESID 50 (D): CB 41.259 41.259 40.943 0.316 RESID 50 (D): H 8.191 8.191 7.780 0.411 RESID 51 (L): N 118.298 118.298 119.041 -0.743 RESID 51 (L): HA 4.329 4.329 4.134 0.195 RESID 51 (L): C 175.556 175.556 176.974 -1.418 RESID 51 (L): CA 54.483 54.483 56.578 -2.095 RESID 51 (L): CB 39.219 39.219 42.643 -3.424 RESID 51 (L): H 8.732 8.732 7.668 1.064 RESID 52 (T): N 106.427 106.427 108.789 -2.362 RESID 52 (T): HA 2.784 2.784 4.401 -1.617 RESID 52 (T): C 172.812 172.812 172.937 -0.125 RESID 52 (T): CA 58.759 58.759 60.239 -1.480 RESID 52 (T): CB 71.985 71.985 71.209 0.776 RESID 52 (T): H 7.574 7.574 7.549 0.025 RESID 53 (D): HA 4.398 4.398 4.680 -0.282 RESID 53 (D): CA 52.757 52.757 52.969 -0.212 RESID 53 (D): CB 40.737 40.737 40.469 0.268 RESID 54 (F): N 117.929 117.929 118.162 -0.233 RESID 54 (F): HA 4.498 4.498 4.501 -0.003 RESID 54 (F): C 176.169 176.169 175.575 0.594 RESID 54 (F): CA 57.477 57.477 57.315 0.162 RESID 54 (F): CB 39.270 39.270 39.926 -0.656 RESID 54 (F): H 7.575 7.575 7.558 0.017 RESID 55 (H): N 115.333 115.333 116.001 -0.668 RESID 55 (H): HA 4.585 4.585 4.862 -0.277 RESID 55 (H): C 175.080 175.080 174.288 0.792 RESID 55 (H): CA 56.439 56.439 55.797 0.642 RESID 55 (H): CB 31.104 31.104 32.440 -1.336 RESID 55 (H): H 9.230 9.230 8.607 0.623 RESID 56 (T): N 106.891 106.891 111.971 -5.080 RESID 56 (T): HA 4.528 4.528 4.454 0.074 RESID 56 (T): C 173.696 173.696 174.094 -0.398 RESID 56 (T): CA 58.725 58.725 60.745 -2.021 RESID 56 (T): CB 72.851 72.851 70.730 2.121 RESID 56 (T): H 7.343 7.343 7.419 -0.076 RESID 57 (E): N 121.798 121.798 123.708 -1.910 RESID 57 (E): HA 3.611 3.611 3.899 -0.288 RESID 57 (E): C 178.417 178.417 178.128 0.289 RESID 57 (E): CA 59.380 59.380 60.119 -0.739 RESID 57 (E): CB 29.873 29.873 29.585 0.288 RESID 57 (E): H 8.841 8.841 8.753 0.088 RESID 58 (K): N 121.091 121.091 118.517 2.574 RESID 58 (K): HA 3.903 3.903 3.899 0.004 RESID 58 (K): C 177.745 177.745 178.700 -0.955 RESID 58 (K): CA 59.470 59.470 59.254 0.216 RESID 58 (K): CB 32.130 32.130 31.846 0.284 RESID 58 (K): H 8.307 8.307 7.748 0.559 RESID 59 (E): N 117.790 117.790 119.597 -1.807 RESID 59 (E): HA 3.852 3.852 3.948 -0.096 RESID 59 (E): C 178.051 178.051 178.306 -0.255 RESID 59 (E): CA 59.094 59.094 59.013 0.081 RESID 59 (E): CB 30.468 30.468 29.366 1.102 RESID 59 (E): H 7.537 7.537 7.614 -0.077 RESID 60 (L): N 118.763 118.763 120.860 -2.097 RESID 60 (L): HA 3.211 3.211 3.077 0.134 RESID 60 (L): C 178.070 178.070 178.315 -0.245 RESID 60 (L): CA 59.007 59.007 57.072 1.935 RESID 60 (L): CB 42.750 42.750 41.822 0.928 RESID 60 (L): H 7.321 7.321 7.141 0.180 RESID 61 (N): N 116.987 116.987 117.137 -0.150 RESID 61 (N): HA 4.127 4.127 4.330 -0.203 RESID 61 (N): C 177.689 177.689 177.979 -0.290 RESID 61 (N): CA 57.310 57.310 56.436 0.874 RESID 61 (N): CB 39.288 39.288 38.608 0.680 RESID 61 (N): H 8.335 8.335 8.110 0.225 RESID 62 (D): N 120.935 120.935 120.500 0.435 RESID 62 (D): HA 4.306 4.306 4.369 -0.063 RESID 62 (D): C 178.868 178.868 178.260 0.608 RESID 62 (D): CA 57.510 57.510 57.010 0.500 RESID 62 (D): CB 39.596 39.596 40.279 -0.683 RESID 62 (D): H 8.376 8.376 8.202 0.174 RESID 63 (K): N 119.626 119.626 120.338 -0.712 RESID 63 (K): HA 4.168 4.168 4.084 0.084 RESID 63 (K): C 179.458 179.458 178.884 0.574 RESID 63 (K): CA 55.698 55.698 58.930 -3.232 RESID 63 (K): CB 31.082 31.082 32.124 -1.042 RESID 63 (K): H 7.748 7.748 7.671 0.077 RESID 64 (L): N 120.255 120.255 119.653 0.602 RESID 64 (L): HA 3.688 3.688 4.043 -0.355 RESID 64 (L): C 178.732 178.732 178.880 -0.148 RESID 64 (L): CA 57.722 57.722 57.647 0.075 RESID 64 (L): CB 41.236 41.236 41.053 0.183 RESID 64 (L): H 8.221 8.221 7.553 0.668 RESID 65 (N): N 113.630 113.630 118.020 -4.390 RESID 65 (N): HA 4.580 4.580 4.513 0.067 RESID 65 (N): C 178.394 178.394 177.904 0.490 RESID 65 (N): CA 55.628 55.628 56.505 -0.877 RESID 65 (N): CB 38.269 38.269 37.717 0.552 RESID 65 (N): H 7.482 7.482 8.100 -0.618 RESID 66 (D): N 120.683 120.683 119.386 1.297 RESID 66 (D): HA 4.482 4.482 4.493 -0.011 RESID 66 (D): C 179.095 179.095 178.848 0.247 RESID 66 (D): CA 56.623 56.623 57.297 -0.674 RESID 66 (D): CB 39.883 39.883 40.925 -1.042 RESID 66 (D): H 7.834 7.834 8.283 -0.449 RESID 67 (Y): N 116.512 116.512 119.335 -2.823 RESID 67 (Y): HA 3.984 3.984 4.547 -0.563 RESID 67 (Y): C 176.554 176.554 177.484 -0.930 RESID 67 (Y): CA 62.142 62.142 60.306 1.836 RESID 67 (Y): CB 37.436 37.436 38.374 -0.938 RESID 67 (Y): H 8.132 8.132 7.485 0.647 RESID 68 (Y): N 118.786 118.786 120.304 -1.518 RESID 68 (Y): HA 3.632 3.632 3.148 0.484 RESID 68 (Y): C 177.915 177.915 177.765 0.150 RESID 68 (Y): CA 61.395 61.395 61.787 -0.392 RESID 68 (Y): CB 37.345 37.345 37.127 0.218 RESID 68 (Y): H 7.558 7.558 8.394 -0.836 RESID 69 (A): N 120.715 120.715 122.112 -1.397 RESID 69 (A): HA 3.935 3.935 3.934 0.001 RESID 69 (A): C 179.390 179.390 179.359 0.031 RESID 69 (A): CA 54.015 54.015 54.644 -0.629 RESID 69 (A): CB 18.529 18.529 17.792 0.737 RESID 69 (A): H 7.453 7.453 7.694 -0.241 RESID 70 (L): N 117.212 117.212 119.072 -1.860 RESID 70 (L): HA 3.765 3.765 3.990 -0.225 RESID 70 (L): C 177.280 177.280 178.121 -0.841 RESID 70 (L): CA 56.634 56.634 56.996 -0.362 RESID 70 (L): CB 41.045 41.045 41.892 -0.847 RESID 70 (L): H 7.764 7.764 8.136 -0.372 RESID 71 (K): N 118.756 118.756 118.762 -0.006 RESID 71 (K): HA 3.039 3.039 3.372 -0.333 RESID 71 (K): C 177.121 177.121 177.865 -0.744 RESID 71 (K): CA 58.865 58.865 58.712 0.153 RESID 71 (K): CB 31.247 31.247 31.055 0.192 RESID 71 (K): H 7.001 7.001 7.916 -0.915 RESID 72 (H): N 113.331 113.331 118.269 -4.938 RESID 72 (H): HA 4.304 4.304 4.316 -0.012 RESID 72 (H): C 174.232 174.232 176.250 -2.018 RESID 72 (H): CA 57.245 57.245 58.627 -1.383 RESID 72 (H): CB 30.221 30.221 30.104 0.117 RESID 72 (H): H 6.973 6.973 7.606 -0.633 RESID 73 (V): N 121.486 121.486 120.660 0.826 RESID 73 (V): HA 4.531 4.531 4.487 0.044 RESID 73 (V): CA 59.159 59.159 59.784 -0.625 RESID 73 (V): CB 30.604 30.604 33.112 -2.508 RESID 73 (V): H 7.821 7.821 7.887 -0.066 RESID 74 (P): HA 4.070 4.070 4.642 -0.572 RESID 74 (P): CA 66.637 66.637 65.341 1.296 RESID 74 (P): CB 32.212 32.212 32.190 0.022 RESID 75 (K): N 116.832 116.832 117.964 -1.132 RESID 75 (K): HA 4.099 4.099 4.137 -0.038 RESID 75 (K): C 180.048 180.048 177.133 2.915 RESID 75 (K): CA 59.398 59.398 59.222 0.176 RESID 75 (K): CB 31.296 31.296 31.848 -0.552 RESID 75 (K): H 9.234 9.234 8.650 0.584 RESID 76 (C): N 116.333 116.333 117.534 -1.201 RESID 76 (C): HA 4.320 4.320 4.664 -0.344 RESID 76 (C): C 175.012 175.012 175.831 -0.819 RESID 76 (C): CA 58.297 58.297 59.717 -1.420 RESID 76 (C): CB 38.803 38.803 28.473 10.330 RESID 76 (C): H 7.496 7.496 7.692 -0.196 RESID 77 (W): N 119.987 119.987 123.296 -3.309 RESID 77 (W): HA 4.452 4.452 4.333 0.119 RESID 77 (W): C 177.462 177.462 177.719 -0.257 RESID 77 (W): CA 58.821 58.821 60.012 -1.191 RESID 77 (W): CB 30.425 30.425 29.391 1.034 RESID 77 (W): H 8.254 8.254 8.814 -0.560 RESID 78 (A): N 116.093 116.093 119.457 -3.364 RESID 78 (A): HA 3.736 3.736 3.508 0.228 RESID 78 (A): C 178.845 178.845 178.496 0.349 RESID 78 (A): CA 54.188 54.188 53.717 0.471 RESID 78 (A): CB 18.323 18.323 17.779 0.544 RESID 78 (A): H 7.968 7.968 7.768 0.200 RESID 79 (A): N 116.351 116.351 120.610 -4.259 RESID 79 (A): HA 4.147 4.147 4.195 -0.048 RESID 79 (A): C 178.414 178.414 177.958 0.456 RESID 79 (A): CA 53.243 53.243 54.019 -0.776 RESID 79 (A): CB 19.832 19.832 19.350 0.482 RESID 79 (A): H 6.929 6.929 7.549 -0.620 RESID 80 (I): N 115.150 115.150 117.599 -2.449 RESID 80 (I): HA 4.218 4.218 4.163 0.055 RESID 80 (I): C 176.350 176.350 176.401 -0.051 RESID 80 (I): CA 62.069 62.069 60.226 1.843 RESID 80 (I): CB 39.375 39.375 37.973 1.402 RESID 80 (I): H 8.695 8.695 7.537 1.158 RESID 81 (Q): N 122.564 122.564 121.425 1.139 RESID 81 (Q): HA 3.332 3.332 4.016 -0.684 RESID 81 (Q): C 173.470 173.470 175.442 -1.972 RESID 81 (Q): CA 61.829 61.829 61.155 0.674 RESID 81 (Q): CB 25.973 25.973 26.934 -0.961 RESID 81 (Q): H 7.315 7.315 7.427 -0.112 RESID 82 (P): HA 4.076 4.076 4.331 -0.255 RESID 82 (P): CA 65.894 65.894 64.857 1.037 RESID 82 (P): CB 30.481 30.481 31.638 -1.157 RESID 83 (F): N 119.137 119.137 118.946 0.191 RESID 83 (F): HA 4.289 4.289 4.396 -0.107 RESID 83 (F): C 175.919 175.919 175.973 -0.054 RESID 83 (F): CA 59.712 59.712 57.099 2.613 RESID 83 (F): CB 39.329 39.329 38.969 0.360 RESID 83 (F): H 6.892 6.892 7.917 -1.025 RESID 84 (L): N 116.693 116.693 119.861 -3.168 RESID 84 (L): HA 3.611 3.611 3.406 0.205 RESID 84 (L): C 180.297 180.297 177.555 2.742 RESID 84 (L): CA 57.952 57.952 57.520 0.432 RESID 84 (L): CB 41.645 41.645 41.035 0.610 RESID 84 (L): H 8.589 8.589 7.942 0.647 RESID 85 (C): N 115.085 115.085 114.709 0.376 RESID 85 (C): HA 4.127 4.127 4.300 -0.173 RESID 85 (C): C 175.556 175.556 176.284 -0.728 RESID 85 (C): CA 57.678 57.678 60.044 -2.366 RESID 85 (C): CB 39.396 39.396 27.157 12.239 RESID 85 (C): H 8.001 8.001 7.372 0.629 RESID 86 (A): N 121.743 121.743 121.978 -0.235 RESID 86 (A): HA 3.922 3.922 4.299 -0.377 RESID 86 (A): C 177.745 177.745 177.096 0.649 RESID 86 (A): CA 54.306 54.306 53.736 0.570 RESID 86 (A): CB 18.778 18.778 18.449 0.329 RESID 86 (A): H 7.671 7.671 7.574 0.097 RESID 87 (V): N 115.667 115.667 115.582 0.085 RESID 87 (V): HA 3.735 3.735 3.505 0.230 RESID 87 (V): C 175.806 175.806 175.178 0.628 RESID 87 (V): CA 64.622 64.622 62.845 1.777 RESID 87 (V): CB 32.936 32.936 31.493 1.443 RESID 87 (V): H 7.460 7.460 7.160 0.300 RESID 88 (F): N 115.306 115.306 116.924 -1.618 RESID 88 (F): HA 4.048 4.048 4.726 -0.678 RESID 88 (F): C 176.192 176.192 175.355 0.837 RESID 88 (F): CA 60.420 60.420 58.605 1.815 RESID 88 (F): CB 40.182 40.182 40.166 0.016 RESID 88 (F): H 8.930 8.930 7.019 1.911 RESID 89 (K): N 115.470 115.470 119.326 -3.856 RESID 89 (K): HA 4.816 4.816 4.771 0.045 RESID 89 (K): C 184.176 184.176 173.944 10.232 RESID 89 (K): CA 53.428 53.428 53.493 -0.065 RESID 89 (K): CB 33.274 33.274 32.410 0.864 RESID 89 (K): H 7.802 7.802 7.611 0.191 RESID 90 (P): HA 4.250 4.250 4.231 0.019 RESID 90 (P): CA 62.682 62.682 62.395 0.287 RESID 90 (P): CB 32.358 32.358 32.456 -0.098 RESID 91 (K): N 122.391 122.391 122.360 0.031 RESID 91 (K): HA 3.039 3.039 2.898 0.141 RESID 91 (K): C 173.356 173.356 175.456 -2.100 RESID 91 (K): CA 58.027 58.027 56.064 1.963 RESID 91 (K): CB 31.285 31.285 31.532 -0.247 RESID 91 (K): H 8.537 8.537 8.205 0.332 RESID 92 (C): N 127.562 127.562 127.948 -0.386 RESID 92 (C): HA 5.391 5.391 4.678 0.713 RESID 92 (C): C 171.655 171.655 173.686 -2.031 RESID 92 (C): CA 53.804 53.804 58.484 -4.680 RESID 92 (C): CB 41.219 41.219 26.595 14.624 RESID 92 (C): H 7.037 7.037 8.136 -1.099 RESID 93 (E): N 124.483 124.483 127.342 -2.859 RESID 93 (E): HA 4.492 4.492 4.683 -0.191 RESID 93 (E): C 173.371 173.371 175.309 -1.938 RESID 93 (E): CA 54.874 54.874 53.903 0.971 RESID 93 (E): CB 34.630 34.630 33.465 1.165 RESID 93 (E): H 9.401 9.401 7.956 1.445 RESID 94 (K): N 122.694 122.694 121.187 1.507 RESID 94 (K): HA 4.581 4.581 4.859 -0.278 RESID 94 (K): C 176.509 176.509 176.850 -0.341 RESID 94 (K): CA 55.856 55.856 55.527 0.329 RESID 94 (K): CB 31.809 31.809 32.839 -1.030 RESID 94 (K): H 8.526 8.526 8.561 -0.035 RESID 95 (I): N 128.382 128.382 127.282 1.100 RESID 95 (I): HA 4.049 4.049 4.171 -0.122 RESID 95 (I): C 176.337 176.337 175.853 0.484 RESID 95 (I): CA 60.847 60.847 61.326 -0.479 RESID 95 (I): CB 39.625 39.625 38.223 1.402 RESID 95 (I): H 9.001 9.001 8.607 0.394 RESID 96 (N): N 127.596 127.596 126.451 1.145 RESID 96 (N): HA 4.212 4.212 4.358 -0.146 RESID 96 (N): C 175.496 175.496 175.512 -0.016 RESID 96 (N): CA 53.970 53.970 53.943 0.028 RESID 96 (N): CB 37.238 37.238 36.237 1.001 RESID 96 (N): H 9.474 9.474 9.449 0.025 RESID 97 (G): N 101.656 101.656 104.815 -3.159 RESID 97 (G): C 173.651 173.651 173.424 0.227 RESID 97 (G): CA 45.167 45.167 44.982 0.185 RESID 97 (G): H 8.476 8.476 8.139 0.337 RESID 98 (E): N 120.042 120.042 121.064 -1.022 RESID 98 (E): HA 4.587 4.587 4.515 0.072 RESID 98 (E): C 174.422 174.422 175.289 -0.867 RESID 98 (E): CA 54.294 54.294 54.263 0.031 RESID 98 (E): CB 32.934 32.934 31.271 1.663 RESID 98 (E): H 7.591 7.591 8.017 -0.426 RESID 99 (D): N 126.603 126.603 126.892 -0.289 RESID 99 (D): HA 4.340 4.340 4.420 -0.080 RESID 99 (D): C 176.214 176.214 175.509 0.705 RESID 99 (D): CA 55.408 55.408 55.694 -0.286 RESID 99 (D): CB 41.629 41.629 40.687 0.943 RESID 99 (D): H 8.489 8.489 8.745 -0.256 RESID 100 (M): N 121.977 121.977 120.821 1.156 RESID 100 (M): HA 4.911 4.911 5.511 -0.600 RESID 100 (M): C 172.900 172.900 174.660 -1.760 RESID 100 (M): CA 53.649 53.649 53.464 0.185 RESID 100 (M): CB 35.529 35.529 37.188 -1.659 RESID 100 (M): H 8.853 8.853 8.822 0.031 RESID 101 (V): N 119.963 119.963 112.101 7.862 RESID 101 (V): HA 4.814 4.814 4.393 0.421 RESID 101 (V): C 172.991 172.991 173.321 -0.330 RESID 101 (V): CA 58.203 58.203 59.392 -1.189 RESID 101 (V): CB 34.629 34.629 35.215 -0.586 RESID 101 (V): H 8.964 8.964 7.948 1.016 RESID 102 (Y): N 125.849 125.849 120.733 5.116 RESID 102 (Y): HA 4.444 4.444 4.986 -0.542 RESID 102 (Y): C 176.464 176.464 175.909 0.555 RESID 102 (Y): CA 57.549 57.549 56.964 0.585 RESID 102 (Y): CB 38.274 38.274 40.419 -2.145 RESID 102 (Y): H 8.137 8.137 7.643 0.494 RESID 103 (L): N 123.151 123.151 122.303 0.848 RESID 103 (L): HA 4.683 4.683 4.965 -0.282 RESID 103 (L): CA 52.426 52.426 51.156 1.270 RESID 103 (L): CB 42.038 42.038 41.547 0.491 RESID 103 (L): H 8.308 8.308 8.021 0.287 RESID 104 (P): HA 4.678 4.678 4.522 0.156 RESID 104 (P): CA 61.704 61.704 62.598 -0.894 RESID 104 (P): CB 32.020 32.020 32.359 -0.339 RESID 105 (S): N 113.955 113.955 115.520 -1.565 RESID 105 (S): HA 4.632 4.632 4.938 -0.306 RESID 105 (S): C 175.473 175.473 176.436 -0.963 RESID 105 (S): CA 56.324 56.324 56.779 -0.455 RESID 105 (S): CB 65.193 65.193 65.353 -0.160 RESID 105 (S): H 7.668 7.668 8.196 -0.528 RESID 106 (Y): N 122.582 122.582 121.473 1.109 RESID 106 (Y): HA 3.724 3.724 4.103 -0.379 RESID 106 (Y): C 178.116 178.116 177.235 0.881 RESID 106 (Y): CA 62.057 62.057 60.321 1.736 RESID 106 (Y): CB 37.925 37.925 37.852 0.073 RESID 106 (Y): H 8.492 8.492 8.530 -0.038 RESID 107 (E): N 118.362 118.362 119.116 -0.754 RESID 107 (E): HA 3.846 3.846 3.415 0.431 RESID 107 (E): C 177.421 177.421 178.280 -0.859 RESID 107 (E): CA 58.867 58.867 59.131 -0.264 RESID 107 (E): CB 28.969 28.969 28.663 0.306 RESID 107 (E): H 8.503 8.503 8.047 0.456 RESID 108 (M): N 116.221 116.221 117.131 -0.910 RESID 108 (M): HA 3.708 3.708 3.996 -0.288 RESID 108 (M): C 176.804 176.804 177.668 -0.864 RESID 108 (M): CA 58.648 58.648 57.915 0.733 RESID 108 (M): CB 33.058 33.058 31.053 2.005 RESID 108 (M): H 7.409 7.409 7.854 -0.445 RESID 109 (C): N 114.131 114.131 116.220 -2.089 RESID 109 (C): HA 3.857 3.857 3.906 -0.049 RESID 109 (C): C 178.047 178.047 176.847 1.200 RESID 109 (C): CA 58.737 58.737 60.146 -1.409 RESID 109 (C): CB 35.006 35.006 26.281 8.725 RESID 109 (C): H 6.817 6.817 7.812 -0.995 RESID 110 (R): N 124.629 124.629 121.630 2.999 RESID 110 (R): HA 3.376 3.376 4.023 -0.647 RESID 110 (R): C 179.435 179.435 178.085 1.350 RESID 110 (R): CA 59.641 59.641 58.136 1.505 RESID 110 (R): CB 29.273 29.273 28.724 0.548 RESID 110 (R): H 8.885 8.885 7.658 1.227 RESID 111 (I): N 113.379 113.379 117.398 -4.019 RESID 111 (I): HA 3.796 3.796 3.711 0.085 RESID 111 (I): C 175.624 175.624 177.328 -1.704 RESID 111 (I): CA 63.811 63.811 63.862 -0.051 RESID 111 (I): CB 38.229 38.229 36.470 1.759 RESID 111 (I): H 7.422 7.422 7.914 -0.492 RESID 112 (T): N 109.403 109.403 108.831 0.572 RESID 112 (T): HA 3.889 3.889 4.206 -0.317 RESID 112 (T): C 175.798 175.798 176.162 -0.364 RESID 112 (T): CA 62.856 62.856 64.554 -1.698 RESID 112 (T): CB 70.168 70.168 69.652 0.516 RESID 112 (T): H 7.574 7.574 7.291 0.283 RESID 113 (M): N 119.638 119.638 121.715 -2.077 RESID 113 (M): HA 3.541 3.541 4.198 -0.657 RESID 113 (M): C 177.174 177.174 178.164 -0.990 RESID 113 (M): CA 60.235 60.235 58.930 1.305 RESID 113 (M): CB 32.338 32.338 32.328 0.010 RESID 113 (M): H 7.152 7.152 7.279 -0.127 RESID 114 (E): N 117.224 117.224 119.482 -2.258 RESID 114 (E): HA 4.114 4.114 4.075 0.039 RESID 114 (E): CA 60.422 60.422 61.327 -0.905 RESID 114 (E): CB 26.103 26.103 27.836 -1.733 RESID 114 (E): H 8.580 8.580 7.844 0.736 RESID 115 (P): HA 4.304 4.304 4.337 -0.033 RESID 115 (P): CA 65.128 65.128 64.272 0.856 RESID 115 (P): CB 31.141 31.141 31.895 -0.754 RESID 116 (C): N 111.879 111.879 121.173 -9.294 RESID 116 (C): HA 4.679 4.679 4.768 -0.089 RESID 116 (C): C 174.808 174.808 175.494 -0.686 RESID 116 (C): CA 54.060 54.060 57.526 -3.466 RESID 116 (C): CB 42.879 42.879 25.517 17.362 RESID 116 (C): H 7.208 7.208 8.055 -0.847 RESID 117 (R): N 123.750 123.750 123.560 0.190 RESID 117 (R): HA 3.161 3.161 3.850 -0.689 RESID 117 (R): C 178.210 178.210 176.262 1.948 RESID 117 (R): CA 59.743 59.743 58.569 1.174 RESID 117 (R): CB 29.486 29.486 30.001 -0.515 RESID 117 (R): H 7.436 7.436 7.918 -0.482 RESID 118 (I): N 116.384 116.384 117.107 -0.723 RESID 118 (I): HA 4.000 4.000 3.729 0.271 RESID 118 (I): C 176.577 176.577 176.454 0.123 RESID 118 (I): CA 63.166 63.166 61.490 1.675 RESID 118 (I): CB 37.781 37.781 36.108 1.673 RESID 118 (I): H 8.130 8.130 7.786 0.344 RESID 119 (L): N 119.738 119.738 120.121 -0.383 RESID 119 (L): HA 4.540 4.540 4.408 0.132 RESID 119 (L): C 178.346 178.346 177.146 1.200 RESID 119 (L): CA 54.697 54.697 53.539 1.158 RESID 119 (L): CB 42.872 42.872 40.886 1.986 RESID 119 (L): H 7.771 7.771 7.204 0.567 RESID 120 (Y): N 121.945 121.945 118.627 3.318 RESID 120 (Y): HA 4.125 4.125 4.105 0.020 RESID 120 (Y): C 176.169 176.169 176.316 -0.147 RESID 120 (Y): CA 59.682 59.682 60.887 -1.205 RESID 120 (Y): CB 37.180 37.180 38.682 -1.502 RESID 120 (Y): H 7.886 7.886 7.663 0.223 RESID 121 (N): N 115.992 115.992 110.256 5.736 RESID 121 (N): HA 4.885 4.885 4.763 0.122 RESID 121 (N): C 175.612 175.612 174.962 0.650 RESID 121 (N): CA 52.670 52.670 53.146 -0.476 RESID 121 (N): CB 38.058 38.058 38.886 -0.828 RESID 121 (N): H 8.228 8.228 8.428 -0.200 RESID 122 (T): N 109.094 109.094 118.006 -8.912 RESID 122 (T): HA 4.682 4.682 4.298 0.384 RESID 122 (T): C 175.844 175.844 175.215 0.629 RESID 122 (T): CA 61.815 61.815 62.135 -0.320 RESID 122 (T): CB 72.484 72.484 70.089 2.395 RESID 122 (T): H 7.649 7.649 7.956 -0.307 RESID 123 (T): N 112.067 112.067 118.347 -6.280 RESID 123 (T): HA 4.026 4.026 4.386 -0.360 RESID 123 (T): C 175.033 175.033 174.045 0.988 RESID 123 (T): CA 63.174 63.174 63.263 -0.089 RESID 123 (T): CB 68.529 68.529 68.471 0.058 RESID 123 (T): H 8.261 8.261 8.585 -0.324 RESID 124 (F): N 118.139 118.139 126.619 -8.480 RESID 124 (F): HA 4.153 4.153 4.671 -0.518 RESID 124 (F): C 175.398 175.398 174.690 0.708 RESID 124 (F): CA 59.890 59.890 58.249 1.641 RESID 124 (F): CB 39.668 39.668 41.410 -1.742 RESID 124 (F): H 7.764 7.764 8.438 -0.674 RESID 125 (F): N 118.447 118.447 118.705 -0.258 RESID 125 (F): HA 4.662 4.662 5.023 -0.361 RESID 125 (F): CA 56.245 56.245 54.727 1.518 RESID 125 (F): CB 38.810 38.810 40.330 -1.520 RESID 125 (F): H 7.670 7.670 8.115 -0.445 RESID 126 (P): HA 4.398 4.398 4.653 -0.255 RESID 126 (P): CA 62.432 62.432 62.509 -0.077 RESID 126 (P): CB 32.670 32.670 32.688 -0.018 RESID 127 (K): N 118.753 118.753 118.883 -0.130 RESID 127 (K): HA 3.580 3.580 4.113 -0.533 RESID 127 (K): C 177.977 177.977 178.206 -0.229 RESID 127 (K): CA 60.279 60.279 58.259 2.020 RESID 127 (K): CB 31.599 31.599 31.563 0.036 RESID 127 (K): H 8.565 8.565 8.782 -0.217 RESID 128 (F): N 110.638 110.638 119.545 -8.907 RESID 128 (F): HA 4.481 4.481 4.448 0.033 RESID 128 (F): C 173.946 173.946 176.192 -2.246 RESID 128 (F): CA 57.841 57.841 60.380 -2.539 RESID 128 (F): CB 36.807 36.807 39.134 -2.327 RESID 128 (F): H 6.795 6.795 8.085 -1.290 RESID 129 (L): N 119.653 119.653 120.984 -1.331 RESID 129 (L): HA 4.710 4.710 4.075 0.635 RESID 129 (L): C 175.398 175.398 176.503 -1.105 RESID 129 (L): CA 53.169 53.169 53.530 -0.361 RESID 129 (L): CB 44.901 44.901 40.575 4.325 RESID 129 (L): H 7.204 7.204 7.820 -0.616 RESID 130 (R): N 116.807 116.807 121.395 -4.588 RESID 130 (R): HA 4.328 4.328 4.355 -0.027 RESID 130 (R): C 177.099 177.099 175.136 1.963 RESID 130 (R): CA 55.250 55.250 55.780 -0.530 RESID 130 (R): CB 30.355 30.355 27.684 2.671 RESID 130 (R): H 7.090 7.090 7.939 -0.849 RESID 131 (C): N 117.271 117.271 120.396 -3.125 RESID 131 (C): HA 4.588 4.588 4.723 -0.135 RESID 131 (C): C 175.022 175.022 173.237 1.785 RESID 131 (C): CA 54.449 54.449 57.553 -3.104 RESID 131 (C): CB 34.958 34.958 30.637 4.321 RESID 131 (C): H 8.210 8.210 8.431 -0.221 RESID 132 (N): N 120.232 120.232 126.715 -6.483 RESID 132 (N): HA 4.811 4.811 4.760 0.051 RESID 132 (N): C 175.080 175.080 174.323 0.757 RESID 132 (N): CA 53.188 53.188 53.274 -0.086 RESID 132 (N): CB 40.003 40.003 38.854 1.149 RESID 132 (N): H 7.801 7.801 8.606 -0.805 RESID 133 (E): N 123.435 123.435 122.965 0.470 RESID 133 (E): HA 4.225 4.225 4.393 -0.168 RESID 133 (E): C 176.447 176.447 176.778 -0.331 RESID 133 (E): CA 57.928 57.928 57.173 0.755 RESID 133 (E): CB 29.822 29.822 31.203 -1.381 RESID 133 (E): H 9.086 9.086 8.601 0.485 RESID 134 (T): N 113.403 113.403 111.249 2.154 RESID 134 (T): HA 3.964 3.964 4.350 -0.386 RESID 134 (T): C 174.853 174.853 174.904 -0.051 RESID 134 (T): CA 63.694 63.694 63.275 0.419 RESID 134 (T): CB 68.841 68.841 68.617 0.224 RESID 134 (T): H 8.067 8.067 8.208 -0.141 RESID 135 (L): N 121.377 121.377 119.828 1.549 RESID 135 (L): HA 3.964 3.964 4.386 -0.422 RESID 135 (L): C 176.215 176.215 175.846 0.369 RESID 135 (L): CA 55.656 55.656 55.665 -0.009 RESID 135 (L): CB 42.291 42.291 42.837 -0.546 RESID 135 (L): H 7.448 7.448 7.741 -0.293 RESID 136 (F): N 117.704 117.704 116.324 1.380 RESID 136 (F): HA 5.202 5.202 4.852 0.350 RESID 136 (F): C 179.412 179.412 173.609 5.803 RESID 136 (F): CA 53.495 53.495 55.778 -2.283 RESID 136 (F): CB 39.248 39.248 38.768 0.480 RESID 136 (F): H 7.542 7.542 7.818 -0.276 RESID 137 (P): HA 4.528 4.528 4.507 0.021 RESID 137 (P): CA 62.949 62.949 64.878 -1.929 RESID 137 (P): CB 32.242 32.242 32.584 -0.342 RESID 138 (T): N 114.025 114.025 110.314 3.711 RESID 138 (T): HA 4.324 4.324 4.304 0.020 RESID 138 (T): C 174.175 174.175 173.834 0.341 RESID 138 (T): CA 61.863 61.863 61.734 0.129 RESID 138 (T): CB 69.742 69.742 69.166 0.576 RESID 138 (T): H 8.452 8.452 8.107 0.345 N HA C CA CB H RESID 14 (L): -0.873 -0.296 1.530 -0.250 -1.544 -0.305 RESID 15 (V): -1.562 0.348 -0.832 -2.105 1.605 -0.023 RESID 16 (P): ----- 0.174 ----- -1.083 -0.000 ----- RESID 17 (R): 5.866 0.267 -0.500 -1.911 1.468 0.462 RESID 18 (G): 7.425 ----- 0.515 -0.073 ----- 0.102 RESID 19 (S): ----- -0.079 ----- 0.541 -0.284 ----- RESID 20 (H): 3.127 0.484 0.243 -1.202 4.648 0.046 RESID 21 (M): 5.986 0.183 -0.639 -1.522 -0.350 0.397 RESID 22 (V): -3.333 0.370 1.118 -2.123 0.235 0.300 RESID 23 (R): -2.870 -0.087 -0.652 -0.490 0.935 0.588 RESID 24 (R): 1.673 0.088 0.930 1.531 1.882 -0.126 RESID 25 (A): 2.133 -0.182 -2.823 0.561 2.013 0.001 RESID 26 (R): -2.295 0.462 2.628 -2.033 0.074 -0.405 RESID 27 (C): 7.667 0.861 1.949 -6.136 8.922 1.438 RESID 28 (Y): -3.789 -0.103 ----- 0.812 0.987 -0.076 RESID 29 (P): ----- -0.012 ----- -0.930 -1.086 ----- RESID 30 (T): -6.033 -0.051 -1.362 -3.504 0.918 -0.863 RESID 31 (S): 1.782 0.061 -0.166 0.015 0.656 0.300 RESID 32 (N): -1.814 -0.220 -0.095 -0.511 -0.571 0.112 RESID 33 (A): -3.813 -0.157 2.133 -0.055 0.007 -0.099 RESID 34 (T): -5.119 0.290 2.438 -1.243 0.595 0.049 RESID 35 (N): -2.699 -0.016 -0.198 -1.310 -2.750 -0.709 RESID 36 (T): -9.753 0.454 1.161 -2.160 1.809 -0.984 RESID 37 (C): -5.017 -0.534 0.108 -2.828 18.384 0.391 RESID 38 (F): 3.728 0.047 -0.463 1.291 -0.636 0.020 RESID 39 (G): -2.219 ----- -0.312 -0.236 ----- 0.031 RESID 40 (S): -4.726 0.168 -0.291 -0.726 0.296 -0.426 RESID 41 (K): 0.237 -0.107 0.414 0.092 -0.628 0.394 RESID 42 (L): 3.026 -0.190 ----- 0.665 0.657 -0.024 RESID 43 (P): ----- 0.260 ----- -0.958 -2.002 ----- RESID 44 (Y): 3.828 -0.115 0.093 -1.287 -1.818 -0.176 RESID 45 (E): -0.221 -0.488 1.250 1.699 0.080 -0.390 RESID 46 (L): 0.181 -0.372 -0.391 -0.251 -1.910 0.376 RESID 47 (S): -1.123 0.463 1.846 -3.704 -0.282 -0.520 RESID 48 (S): -7.813 0.079 1.203 0.417 2.377 -0.037 RESID 49 (L): -1.599 -0.042 1.186 -0.922 0.363 0.164 RESID 50 (D): -4.792 -0.203 -1.081 1.804 0.316 0.411 RESID 51 (L): -0.743 0.195 -1.418 -2.095 -3.424 1.064 RESID 52 (T): -2.362 -1.617 -0.125 -1.480 0.776 0.025 RESID 53 (D): ----- -0.282 ----- -0.212 0.268 ----- RESID 54 (F): -0.233 -0.003 0.594 0.162 -0.656 0.017 RESID 55 (H): -0.668 -0.277 0.792 0.642 -1.336 0.623 RESID 56 (T): -5.080 0.074 -0.398 -2.021 2.121 -0.076 RESID 57 (E): -1.910 -0.288 0.289 -0.739 0.288 0.088 RESID 58 (K): 2.574 0.004 -0.955 0.216 0.284 0.559 RESID 59 (E): -1.807 -0.096 -0.255 0.081 1.102 -0.077 RESID 60 (L): -2.097 0.134 -0.245 1.935 0.928 0.180 RESID 61 (N): -0.150 -0.203 -0.290 0.874 0.680 0.225 RESID 62 (D): 0.435 -0.063 0.608 0.500 -0.683 0.174 RESID 63 (K): -0.712 0.084 0.574 -3.232 -1.042 0.077 RESID 64 (L): 0.602 -0.355 -0.148 0.075 0.183 0.668 RESID 65 (N): -4.390 0.067 0.490 -0.877 0.552 -0.618 RESID 66 (D): 1.297 -0.011 0.247 -0.674 -1.042 -0.449 RESID 67 (Y): -2.823 -0.563 -0.930 1.836 -0.938 0.647 RESID 68 (Y): -1.518 0.484 0.150 -0.392 0.218 -0.836 RESID 69 (A): -1.397 0.001 0.031 -0.629 0.737 -0.241 RESID 70 (L): -1.860 -0.225 -0.841 -0.362 -0.847 -0.372 RESID 71 (K): -0.006 -0.333 -0.744 0.153 0.192 -0.915 RESID 72 (H): -4.938 -0.012 -2.018 -1.383 0.117 -0.633 RESID 73 (V): 0.826 0.044 ----- -0.625 -2.508 -0.066 RESID 74 (P): ----- -0.572 ----- 1.296 0.022 ----- RESID 75 (K): -1.132 -0.038 2.915 0.176 -0.552 0.584 RESID 76 (C): -1.201 -0.344 -0.819 -1.420 10.330 -0.196 RESID 77 (W): -3.309 0.119 -0.257 -1.191 1.034 -0.560 RESID 78 (A): -3.364 0.228 0.349 0.471 0.544 0.200 RESID 79 (A): -4.259 -0.048 0.456 -0.776 0.482 -0.620 RESID 80 (I): -2.449 0.055 -0.051 1.843 1.402 1.158 RESID 81 (Q): 1.139 -0.684 -1.972 0.674 -0.961 -0.112 RESID 82 (P): ----- -0.255 ----- 1.037 -1.157 ----- RESID 83 (F): 0.191 -0.107 -0.054 2.613 0.360 -1.025 RESID 84 (L): -3.168 0.205 2.742 0.432 0.610 0.647 RESID 85 (C): 0.376 -0.173 -0.728 -2.366 12.239 0.629 RESID 86 (A): -0.235 -0.377 0.649 0.570 0.329 0.097 RESID 87 (V): 0.085 0.230 0.628 1.777 1.443 0.300 RESID 88 (F): -1.618 -0.678 0.837 1.815 0.016 1.911 RESID 89 (K): -3.856 0.045 10.232 -0.065 0.864 0.191 RESID 90 (P): ----- 0.019 ----- 0.287 -0.098 ----- RESID 91 (K): 0.031 0.141 -2.100 1.963 -0.247 0.332 RESID 92 (C): -0.386 0.713 -2.031 -4.680 14.624 -1.099 RESID 93 (E): -2.859 -0.191 -1.938 0.971 1.165 1.445 RESID 94 (K): 1.507 -0.278 -0.341 0.329 -1.030 -0.035 RESID 95 (I): 1.100 -0.122 0.484 -0.479 1.402 0.394 RESID 96 (N): 1.145 -0.146 -0.016 0.028 1.001 0.025 RESID 97 (G): -3.159 ----- 0.227 0.185 ----- 0.337 RESID 98 (E): -1.022 0.072 -0.867 0.031 1.663 -0.426 RESID 99 (D): -0.289 -0.080 0.705 -0.286 0.943 -0.256 RESID 100 (M): 1.156 -0.600 -1.760 0.185 -1.659 0.031 RESID 101 (V): 7.862 0.421 -0.330 -1.189 -0.586 1.016 RESID 102 (Y): 5.116 -0.542 0.555 0.585 -2.145 0.494 RESID 103 (L): 0.848 -0.282 ----- 1.270 0.491 0.287 RESID 104 (P): ----- 0.156 ----- -0.894 -0.339 ----- RESID 105 (S): -1.565 -0.306 -0.963 -0.455 -0.160 -0.528 RESID 106 (Y): 1.109 -0.379 0.881 1.736 0.073 -0.038 RESID 107 (E): -0.754 0.431 -0.859 -0.264 0.306 0.456 RESID 108 (M): -0.910 -0.288 -0.864 0.733 2.005 -0.445 RESID 109 (C): -2.089 -0.049 1.200 -1.409 8.725 -0.995 RESID 110 (R): 2.999 -0.647 1.350 1.505 0.548 1.227 RESID 111 (I): -4.019 0.085 -1.704 -0.051 1.759 -0.492 RESID 112 (T): 0.572 -0.317 -0.364 -1.698 0.516 0.283 RESID 113 (M): -2.077 -0.657 -0.990 1.305 0.010 -0.127 RESID 114 (E): -2.258 0.039 ----- -0.905 -1.733 0.736 RESID 115 (P): ----- -0.033 ----- 0.856 -0.754 ----- RESID 116 (C): -9.294 -0.089 -0.686 -3.466 17.362 -0.847 RESID 117 (R): 0.190 -0.689 1.948 1.174 -0.515 -0.482 RESID 118 (I): -0.723 0.271 0.123 1.675 1.673 0.344 RESID 119 (L): -0.383 0.132 1.200 1.158 1.986 0.567 RESID 120 (Y): 3.318 0.020 -0.147 -1.205 -1.502 0.223 RESID 121 (N): 5.736 0.122 0.650 -0.476 -0.828 -0.200 RESID 122 (T): -8.912 0.384 0.629 -0.320 2.395 -0.307 RESID 123 (T): -6.280 -0.360 0.988 -0.089 0.058 -0.324 RESID 124 (F): -8.480 -0.518 0.708 1.641 -1.742 -0.674 RESID 125 (F): -0.258 -0.361 ----- 1.518 -1.520 -0.445 RESID 126 (P): ----- -0.255 ----- -0.077 -0.018 ----- RESID 127 (K): -0.130 -0.533 -0.229 2.020 0.036 -0.217 RESID 128 (F): -8.907 0.033 -2.246 -2.539 -2.327 -1.290 RESID 129 (L): -1.331 0.635 -1.105 -0.361 4.325 -0.616 RESID 130 (R): -4.588 -0.027 1.963 -0.530 2.671 -0.849 RESID 131 (C): -3.125 -0.135 1.785 -3.104 4.321 -0.221 RESID 132 (N): -6.483 0.051 0.757 -0.086 1.149 -0.805 RESID 133 (E): 0.470 -0.168 -0.331 0.755 -1.381 0.485 RESID 134 (T): 2.154 -0.386 -0.051 0.419 0.224 -0.141 RESID 135 (L): 1.549 -0.422 0.369 -0.009 -0.546 -0.293 RESID 136 (F): 1.380 0.350 5.803 -2.283 0.480 -0.276 RESID 137 (P): ----- 0.021 ----- -1.929 -0.342 ----- RESID 138 (T): 3.711 0.020 0.341 0.129 0.576 0.345 DATA CS_STAT_INFO N RMS: 3.574 ppm Count: 114 Average Difference: 0.985 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 130 Average Difference: 0.061 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.594 ppm Count: 108 Average Difference: -0.237 +/- 1.584 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 126 Average Difference: 0.305 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 3.486 ppm Count: 122 Average Difference: -0.913 +/- 3.379 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 114 Average Difference: -0.001 +/- 0.566 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 113.211 -2.811 RESID 13 (G): C 173.560 173.560 172.441 1.119 RESID 13 (G): CA 45.111 45.111 45.624 -0.513 RESID 13 (G): H 8.335 8.335 8.387 -0.052 RESID 14 (L): N 121.222 121.222 124.700 -3.478 RESID 14 (L): HA 4.378 4.378 4.544 -0.166 RESID 14 (L): C 177.119 177.119 177.056 0.063 RESID 14 (L): CA 54.838 54.838 53.510 1.329 RESID 14 (L): CB 42.429 42.429 43.835 -1.406 RESID 14 (L): H 7.915 7.915 8.018 -0.103 RESID 15 (V): N 123.222 123.222 117.924 5.298 RESID 15 (V): HA 4.335 4.335 4.656 -0.321 RESID 15 (V): C 175.602 175.602 175.396 0.206 RESID 15 (V): CA 59.375 59.375 58.664 0.711 RESID 15 (V): CB 33.197 33.197 31.823 1.374 RESID 15 (V): H 8.297 8.297 8.247 0.050 RESID 16 (P): HA 4.379 4.379 4.394 -0.015 RESID 16 (P): CA 62.925 62.925 64.732 -1.807 RESID 16 (P): CB 32.043 32.043 31.718 0.325 RESID 17 (R): N 122.742 122.742 118.795 3.947 RESID 17 (R): HA 4.219 4.219 4.131 0.088 RESID 17 (R): C 176.586 176.586 177.155 -0.569 RESID 17 (R): CA 55.479 55.479 56.662 -1.183 RESID 17 (R): CB 30.889 30.889 30.006 0.883 RESID 17 (R): H 8.469 8.469 8.111 0.358 RESID 18 (G): N 111.993 111.993 107.579 4.414 RESID 18 (G): C 174.453 174.453 173.695 0.758 RESID 18 (G): CA 45.670 45.670 44.849 0.820 RESID 18 (G): H 8.538 8.538 7.940 0.598 RESID 19 (S): HA 4.318 4.318 4.499 -0.181 RESID 19 (S): CA 58.480 58.480 57.671 0.809 RESID 19 (S): CB 63.535 63.535 65.105 -1.570 RESID 20 (H): N 120.039 120.039 118.865 1.174 RESID 20 (H): HA 4.678 4.678 4.800 -0.122 RESID 20 (H): C 174.263 174.263 174.962 -0.699 RESID 20 (H): CA 55.889 55.889 56.358 -0.468 RESID 20 (H): CB 32.027 32.027 28.513 3.514 RESID 20 (H): H 8.344 8.344 9.069 -0.725 RESID 21 (M): N 120.453 120.453 118.572 1.881 RESID 21 (M): HA 4.676 4.676 4.552 0.124 RESID 21 (M): C 174.808 174.808 174.831 -0.023 RESID 21 (M): CA 54.232 54.232 55.882 -1.650 RESID 21 (M): CB 32.377 32.377 33.118 -0.741 RESID 21 (M): H 8.587 8.587 8.036 0.551 RESID 22 (V): N 112.794 112.794 116.810 -4.016 RESID 22 (V): HA 5.297 5.297 4.895 0.402 RESID 22 (V): C 175.218 175.218 174.297 0.921 RESID 22 (V): CA 57.885 57.885 59.970 -2.085 RESID 22 (V): CB 35.895 35.895 35.830 0.065 RESID 22 (V): H 7.805 7.805 7.288 0.517 RESID 23 (R): N 117.854 117.854 119.931 -2.077 RESID 23 (R): HA 4.578 4.578 4.797 -0.219 RESID 23 (R): C 174.128 174.128 174.728 -0.600 RESID 23 (R): CA 54.192 54.192 53.134 1.058 RESID 23 (R): CB 34.757 34.757 33.173 1.584 RESID 23 (R): H 8.430 8.430 8.013 0.417 RESID 24 (R): N 124.928 124.928 123.818 1.110 RESID 24 (R): HA 4.619 4.619 4.435 0.184 RESID 24 (R): C 176.265 176.265 175.392 0.873 RESID 24 (R): CA 57.824 57.824 55.753 2.071 RESID 24 (R): CB 29.913 29.913 28.350 1.563 RESID 24 (R): H 8.569 8.569 8.773 -0.204 RESID 25 (A): N 127.390 127.390 124.456 2.934 RESID 25 (A): HA 4.379 4.379 4.624 -0.245 RESID 25 (A): C 174.173 174.173 175.418 -1.245 RESID 25 (A): CA 51.382 51.382 50.356 1.026 RESID 25 (A): CB 23.050 23.050 21.564 1.486 RESID 25 (A): H 8.082 8.082 7.773 0.309 RESID 26 (R): N 116.820 116.820 118.782 -1.962 RESID 26 (R): HA 4.692 4.692 4.571 0.121 RESID 26 (R): C 177.847 177.847 175.194 2.653 RESID 26 (R): CA 55.271 55.271 55.269 0.002 RESID 26 (R): CB 31.215 31.215 32.565 -1.350 RESID 26 (R): H 8.133 8.133 8.377 -0.244 RESID 27 (C): N 126.567 126.567 118.431 8.136 RESID 27 (C): HA 5.732 5.732 5.478 0.254 RESID 27 (C): C 175.288 175.288 174.080 1.208 RESID 27 (C): CA 51.785 51.785 55.858 -4.073 RESID 27 (C): CB 38.246 38.246 30.495 7.751 RESID 27 (C): H 9.709 9.709 8.515 1.194 RESID 28 (Y): N 120.309 120.309 116.289 4.020 RESID 28 (Y): HA 5.079 5.079 5.032 0.047 RESID 28 (Y): CA 54.951 54.951 54.332 0.619 RESID 28 (Y): CB 39.807 39.807 38.582 1.225 RESID 28 (Y): H 8.870 8.870 8.727 0.143 RESID 29 (P): HA 4.836 4.836 4.803 0.033 RESID 29 (P): CA 61.773 61.773 62.782 -1.009 RESID 29 (P): CB 31.173 31.173 31.945 -0.772 RESID 30 (T): N 115.177 115.177 119.779 -4.602 RESID 30 (T): HA 4.253 4.253 4.330 -0.077 RESID 30 (T): C 173.688 173.688 175.456 -1.768 RESID 30 (T): CA 61.324 61.324 64.493 -3.169 RESID 30 (T): CB 70.191 70.191 69.193 0.998 RESID 30 (T): H 7.978 7.978 8.811 -0.833 RESID 31 (S): N 116.822 116.822 114.394 2.428 RESID 31 (S): HA 4.702 4.702 4.624 0.078 RESID 31 (S): C 175.079 175.079 174.707 0.372 RESID 31 (S): CA 57.057 57.057 56.996 0.061 RESID 31 (S): CB 66.020 66.020 64.556 1.464 RESID 31 (S): H 8.451 8.451 8.333 0.118 RESID 32 (N): N 118.803 118.803 119.513 -0.710 RESID 32 (N): HA 4.385 4.385 4.658 -0.273 RESID 32 (N): C 175.705 175.705 176.079 -0.374 RESID 32 (N): CA 55.564 55.564 55.571 -0.007 RESID 32 (N): CB 37.637 37.637 38.907 -1.270 RESID 32 (N): H 8.802 8.802 8.709 0.093 RESID 33 (A): N 118.571 118.571 121.501 -2.930 RESID 33 (A): HA 4.262 4.262 4.361 -0.099 RESID 33 (A): C 179.229 179.229 177.442 1.787 RESID 33 (A): CA 53.087 53.087 53.510 -0.423 RESID 33 (A): CB 19.563 19.563 19.476 0.087 RESID 33 (A): H 8.004 8.004 7.881 0.123 RESID 34 (T): N 106.312 106.312 110.045 -3.733 RESID 34 (T): HA 4.581 4.581 4.338 0.243 RESID 34 (T): C 175.334 175.334 172.651 2.683 RESID 34 (T): CA 60.586 60.586 61.520 -0.934 RESID 34 (T): CB 70.195 70.195 69.873 0.322 RESID 34 (T): H 7.551 7.551 7.643 -0.092 RESID 35 (N): N 122.599 122.599 121.014 1.585 RESID 35 (N): HA 4.528 4.528 4.878 -0.350 RESID 35 (N): C 174.221 174.221 174.407 -0.186 RESID 35 (N): CA 52.790 52.790 52.954 -0.164 RESID 35 (N): CB 36.768 36.768 40.000 -3.232 RESID 35 (N): H 7.897 7.897 8.607 -0.710 RESID 36 (T): N 107.151 107.151 116.178 -9.027 RESID 36 (T): HA 4.979 4.979 4.484 0.495 RESID 36 (T): C 173.651 173.651 172.565 1.086 RESID 36 (T): CA 59.011 59.011 61.897 -2.886 RESID 36 (T): CB 72.745 72.745 71.668 1.077 RESID 36 (T): H 7.490 7.490 8.120 -0.630 RESID 37 (C): N 118.809 118.809 124.346 -5.537 RESID 37 (C): HA 4.095 4.095 4.911 -0.816 RESID 37 (C): C 173.688 173.688 173.715 -0.027 RESID 37 (C): CA 55.634 55.634 58.815 -3.181 RESID 37 (C): CB 45.854 45.854 28.500 17.354 RESID 37 (C): H 8.632 8.632 8.368 0.264 RESID 38 (F): N 128.190 128.190 126.695 1.495 RESID 38 (F): HA 4.275 4.275 4.297 -0.022 RESID 38 (F): C 176.261 176.261 175.893 0.368 RESID 38 (F): CA 59.067 59.067 57.750 1.317 RESID 38 (F): CB 36.576 36.576 37.672 -1.096 RESID 38 (F): H 9.018 9.018 9.123 -0.105 RESID 39 (G): N 104.504 104.504 106.024 -1.520 RESID 39 (G): C 174.173 174.173 174.412 -0.239 RESID 39 (G): CA 45.112 45.112 45.527 -0.415 RESID 39 (G): H 8.566 8.566 8.651 -0.085 RESID 40 (S): N 116.201 116.201 115.572 0.629 RESID 40 (S): HA 4.529 4.529 4.572 -0.043 RESID 40 (S): C 173.873 173.873 173.609 0.264 RESID 40 (S): CA 57.436 57.436 57.228 0.208 RESID 40 (S): CB 63.718 63.718 64.933 -1.215 RESID 40 (S): H 7.533 7.533 7.362 0.171 RESID 41 (K): N 127.456 127.456 126.725 0.731 RESID 41 (K): HA 4.056 4.056 4.153 -0.097 RESID 41 (K): C 176.632 176.632 176.219 0.413 RESID 41 (K): CA 56.409 56.409 57.648 -1.239 RESID 41 (K): CB 32.169 32.169 32.615 -0.446 RESID 41 (K): H 8.768 8.768 8.591 0.177 RESID 42 (L): N 128.016 128.016 127.505 0.511 RESID 42 (L): HA 4.120 4.120 4.216 -0.096 RESID 42 (L): CA 52.010 52.010 52.836 -0.826 RESID 42 (L): CB 40.680 40.680 41.241 -0.561 RESID 42 (L): H 8.304 8.304 7.988 0.316 RESID 43 (P): HA 4.453 4.453 4.253 0.200 RESID 43 (P): CA 62.807 62.807 64.071 -1.264 RESID 43 (P): CB 29.625 29.625 31.808 -2.183 RESID 44 (Y): N 116.871 116.871 115.682 1.189 RESID 44 (Y): HA 4.689 4.689 4.820 -0.131 RESID 44 (Y): C 175.239 175.239 175.359 -0.120 RESID 44 (Y): CA 53.718 53.718 55.097 -1.379 RESID 44 (Y): CB 38.637 38.637 39.700 -1.063 RESID 44 (Y): H 6.311 6.311 6.962 -0.651 RESID 45 (E): N 118.221 118.221 121.792 -3.571 RESID 45 (E): HA 4.138 4.138 4.418 -0.280 RESID 45 (E): C 176.282 176.282 175.367 0.915 RESID 45 (E): CA 57.502 57.502 56.467 1.035 RESID 45 (E): CB 31.105 31.105 30.297 0.808 RESID 45 (E): H 8.591 8.591 8.868 -0.277 RESID 46 (L): N 119.826 119.826 119.837 -0.011 RESID 46 (L): HA 4.974 4.974 5.114 -0.140 RESID 46 (L): C 175.420 175.420 176.231 -0.811 RESID 46 (L): CA 53.202 53.202 53.664 -0.462 RESID 46 (L): CB 43.587 43.587 44.593 -1.006 RESID 46 (L): H 8.176 8.176 7.619 0.557 RESID 47 (S): N 111.561 111.561 113.473 -1.912 RESID 47 (S): HA 5.020 5.020 4.583 0.437 RESID 47 (S): C 173.833 173.833 172.499 1.334 RESID 47 (S): CA 53.006 53.006 56.595 -3.589 RESID 47 (S): CB 64.691 64.691 65.162 -0.471 RESID 47 (S): H 7.924 7.924 8.194 -0.270 RESID 48 (S): N 111.459 111.459 121.973 -10.514 RESID 48 (S): HA 4.841 4.841 4.917 -0.076 RESID 48 (S): C 175.602 175.602 175.513 0.089 RESID 48 (S): CA 57.388 57.388 55.586 1.802 RESID 48 (S): CB 66.333 66.333 63.903 2.430 RESID 48 (S): H 8.628 8.628 8.672 -0.044 RESID 49 (L): N 128.995 128.995 130.578 -1.583 RESID 49 (L): HA 4.383 4.383 4.371 0.012 RESID 49 (L): C 179.571 179.571 178.452 1.119 RESID 49 (L): CA 56.032 56.032 57.170 -1.138 RESID 49 (L): CB 41.904 41.904 41.690 0.214 RESID 49 (L): H 9.519 9.519 9.190 0.329 RESID 50 (D): N 115.013 115.013 118.427 -3.414 RESID 50 (D): HA 4.168 4.168 4.373 -0.205 RESID 50 (D): C 176.486 176.486 177.714 -1.228 RESID 50 (D): CA 58.352 58.352 56.491 1.861 RESID 50 (D): CB 41.259 41.259 40.791 0.468 RESID 50 (D): H 8.191 8.191 8.245 -0.054 RESID 51 (L): N 118.298 118.298 119.093 -0.795 RESID 51 (L): HA 4.329 4.329 4.188 0.141 RESID 51 (L): C 175.556 175.556 177.161 -1.605 RESID 51 (L): CA 54.483 54.483 56.277 -1.794 RESID 51 (L): CB 39.219 39.219 41.854 -2.635 RESID 51 (L): H 8.732 8.732 7.714 1.018 RESID 52 (T): N 106.427 106.427 111.749 -5.322 RESID 52 (T): HA 2.784 2.784 4.462 -1.678 RESID 52 (T): C 172.812 172.812 173.553 -0.741 RESID 52 (T): CA 58.759 58.759 60.189 -1.430 RESID 52 (T): CB 71.985 71.985 70.408 1.577 RESID 52 (T): H 7.574 7.574 7.547 0.027 RESID 53 (D): HA 4.398 4.398 4.676 -0.278 RESID 53 (D): CA 52.757 52.757 53.207 -0.450 RESID 53 (D): CB 40.737 40.737 40.125 0.612 RESID 54 (F): N 117.929 117.929 117.026 0.903 RESID 54 (F): HA 4.498 4.498 4.750 -0.252 RESID 54 (F): C 176.169 176.169 175.297 0.872 RESID 54 (F): CA 57.477 57.477 56.163 1.314 RESID 54 (F): CB 39.270 39.270 40.879 -1.609 RESID 54 (F): H 7.575 7.575 7.531 0.044 RESID 55 (H): N 115.333 115.333 116.727 -1.394 RESID 55 (H): HA 4.585 4.585 4.784 -0.199 RESID 55 (H): C 175.080 175.080 174.554 0.526 RESID 55 (H): CA 56.439 56.439 56.764 -0.325 RESID 55 (H): CB 31.104 31.104 31.196 -0.092 RESID 55 (H): H 9.230 9.230 8.680 0.550 RESID 56 (T): N 106.891 106.891 109.524 -2.633 RESID 56 (T): HA 4.528 4.528 4.509 0.019 RESID 56 (T): C 173.696 173.696 174.781 -1.085 RESID 56 (T): CA 58.725 58.725 60.005 -1.280 RESID 56 (T): CB 72.851 72.851 71.073 1.778 RESID 56 (T): H 7.343 7.343 7.700 -0.357 RESID 57 (E): N 121.798 121.798 119.373 2.425 RESID 57 (E): HA 3.611 3.611 4.100 -0.489 RESID 57 (E): C 178.417 178.417 178.453 -0.036 RESID 57 (E): CA 59.380 59.380 58.977 0.403 RESID 57 (E): CB 29.873 29.873 29.742 0.131 RESID 57 (E): H 8.841 8.841 8.657 0.184 RESID 58 (K): N 121.091 121.091 119.874 1.217 RESID 58 (K): HA 3.903 3.903 3.933 -0.030 RESID 58 (K): C 177.745 177.745 178.430 -0.685 RESID 58 (K): CA 59.470 59.470 59.094 0.376 RESID 58 (K): CB 32.130 32.130 31.608 0.522 RESID 58 (K): H 8.307 8.307 7.889 0.418 RESID 59 (E): N 117.790 117.790 119.625 -1.835 RESID 59 (E): HA 3.852 3.852 3.887 -0.035 RESID 59 (E): C 178.051 178.051 178.167 -0.116 RESID 59 (E): CA 59.094 59.094 59.323 -0.229 RESID 59 (E): CB 30.468 30.468 29.158 1.310 RESID 59 (E): H 7.537 7.537 7.493 0.044 RESID 60 (L): N 118.763 118.763 120.628 -1.865 RESID 60 (L): HA 3.211 3.211 3.038 0.173 RESID 60 (L): C 178.070 178.070 178.601 -0.531 RESID 60 (L): CA 59.007 59.007 57.256 1.751 RESID 60 (L): CB 42.750 42.750 41.850 0.900 RESID 60 (L): H 7.321 7.321 7.141 0.180 RESID 61 (N): N 116.987 116.987 116.343 0.644 RESID 61 (N): HA 4.127 4.127 4.364 -0.237 RESID 61 (N): C 177.689 177.689 177.479 0.210 RESID 61 (N): CA 57.310 57.310 56.083 1.227 RESID 61 (N): CB 39.288 39.288 38.480 0.808 RESID 61 (N): H 8.335 8.335 8.051 0.284 RESID 62 (D): N 120.935 120.935 120.627 0.308 RESID 62 (D): HA 4.306 4.306 4.480 -0.174 RESID 62 (D): C 178.868 178.868 178.279 0.589 RESID 62 (D): CA 57.510 57.510 56.798 0.712 RESID 62 (D): CB 39.596 39.596 40.813 -1.217 RESID 62 (D): H 8.376 8.376 7.824 0.552 RESID 63 (K): N 119.626 119.626 120.909 -1.283 RESID 63 (K): HA 4.168 4.168 4.081 0.087 RESID 63 (K): C 179.458 179.458 178.708 0.750 RESID 63 (K): CA 55.698 55.698 59.030 -3.332 RESID 63 (K): CB 31.082 31.082 32.424 -1.342 RESID 63 (K): H 7.748 7.748 7.683 0.065 RESID 64 (L): N 120.255 120.255 119.418 0.837 RESID 64 (L): HA 3.688 3.688 4.006 -0.318 RESID 64 (L): C 178.732 178.732 178.913 -0.181 RESID 64 (L): CA 57.722 57.722 58.483 -0.761 RESID 64 (L): CB 41.236 41.236 41.029 0.207 RESID 64 (L): H 8.221 8.221 7.573 0.648 RESID 65 (N): N 113.630 113.630 117.251 -3.621 RESID 65 (N): HA 4.580 4.580 4.498 0.082 RESID 65 (N): C 178.394 178.394 177.630 0.764 RESID 65 (N): CA 55.628 55.628 56.585 -0.957 RESID 65 (N): CB 38.269 38.269 38.208 0.061 RESID 65 (N): H 7.482 7.482 8.006 -0.524 RESID 66 (D): N 120.683 120.683 120.165 0.518 RESID 66 (D): HA 4.482 4.482 4.453 0.029 RESID 66 (D): C 179.095 179.095 178.888 0.207 RESID 66 (D): CA 56.623 56.623 57.572 -0.949 RESID 66 (D): CB 39.883 39.883 41.173 -1.290 RESID 66 (D): H 7.834 7.834 8.028 -0.194 RESID 67 (Y): N 116.512 116.512 119.802 -3.290 RESID 67 (Y): HA 3.984 3.984 4.313 -0.329 RESID 67 (Y): C 176.554 176.554 177.711 -1.157 RESID 67 (Y): CA 62.142 62.142 60.254 1.889 RESID 67 (Y): CB 37.436 37.436 38.270 -0.834 RESID 67 (Y): H 8.132 8.132 7.806 0.326 RESID 68 (Y): N 118.786 118.786 120.509 -1.723 RESID 68 (Y): HA 3.632 3.632 3.211 0.421 RESID 68 (Y): C 177.915 177.915 177.715 0.200 RESID 68 (Y): CA 61.395 61.395 61.861 -0.466 RESID 68 (Y): CB 37.345 37.345 37.228 0.117 RESID 68 (Y): H 7.558 7.558 8.202 -0.644 RESID 69 (A): N 120.715 120.715 121.492 -0.777 RESID 69 (A): HA 3.935 3.935 3.936 -0.001 RESID 69 (A): C 179.390 179.390 178.974 0.416 RESID 69 (A): CA 54.015 54.015 54.690 -0.675 RESID 69 (A): CB 18.529 18.529 18.217 0.312 RESID 69 (A): H 7.453 7.453 7.846 -0.393 RESID 70 (L): N 117.212 117.212 119.310 -2.098 RESID 70 (L): HA 3.765 3.765 4.021 -0.256 RESID 70 (L): C 177.280 177.280 178.036 -0.756 RESID 70 (L): CA 56.634 56.634 56.855 -0.221 RESID 70 (L): CB 41.045 41.045 41.902 -0.857 RESID 70 (L): H 7.764 7.764 8.155 -0.391 RESID 71 (K): N 118.756 118.756 118.879 -0.123 RESID 71 (K): HA 3.039 3.039 3.455 -0.416 RESID 71 (K): C 177.121 177.121 177.809 -0.688 RESID 71 (K): CA 58.865 58.865 58.757 0.108 RESID 71 (K): CB 31.247 31.247 30.921 0.326 RESID 71 (K): H 7.001 7.001 8.015 -1.014 RESID 72 (H): N 113.331 113.331 117.979 -4.648 RESID 72 (H): HA 4.304 4.304 4.299 0.005 RESID 72 (H): C 174.232 174.232 176.211 -1.979 RESID 72 (H): CA 57.245 57.245 58.764 -1.519 RESID 72 (H): CB 30.221 30.221 30.163 0.058 RESID 72 (H): H 6.973 6.973 7.582 -0.609 RESID 73 (V): N 121.486 121.486 120.607 0.879 RESID 73 (V): HA 4.531 4.531 4.497 0.034 RESID 73 (V): CA 59.159 59.159 58.814 0.345 RESID 73 (V): CB 30.604 30.604 32.012 -1.408 RESID 73 (V): H 7.821 7.821 8.063 -0.242 RESID 74 (P): HA 4.070 4.070 4.633 -0.563 RESID 74 (P): CA 66.637 66.637 65.078 1.560 RESID 74 (P): CB 32.212 32.212 32.185 0.027 RESID 75 (K): N 116.832 116.832 118.393 -1.561 RESID 75 (K): HA 4.099 4.099 4.148 -0.049 RESID 75 (K): C 180.048 180.048 177.357 2.691 RESID 75 (K): CA 59.398 59.398 59.032 0.366 RESID 75 (K): CB 31.296 31.296 31.455 -0.159 RESID 75 (K): H 9.234 9.234 8.713 0.521 RESID 76 (C): N 116.333 116.333 117.355 -1.022 RESID 76 (C): HA 4.320 4.320 4.714 -0.394 RESID 76 (C): C 175.012 175.012 175.830 -0.818 RESID 76 (C): CA 58.297 58.297 59.813 -1.516 RESID 76 (C): CB 38.803 38.803 28.728 10.075 RESID 76 (C): H 7.496 7.496 7.663 -0.167 RESID 77 (W): N 119.987 119.987 122.978 -2.991 RESID 77 (W): HA 4.452 4.452 4.297 0.155 RESID 77 (W): C 177.462 177.462 177.842 -0.380 RESID 77 (W): CA 58.821 58.821 60.183 -1.362 RESID 77 (W): CB 30.425 30.425 29.352 1.073 RESID 77 (W): H 8.254 8.254 8.807 -0.553 RESID 78 (A): N 116.093 116.093 119.527 -3.434 RESID 78 (A): HA 3.736 3.736 3.679 0.057 RESID 78 (A): C 178.845 178.845 178.547 0.298 RESID 78 (A): CA 54.188 54.188 53.700 0.488 RESID 78 (A): CB 18.323 18.323 17.876 0.447 RESID 78 (A): H 7.968 7.968 7.850 0.118 RESID 79 (A): N 116.351 116.351 119.702 -3.351 RESID 79 (A): HA 4.147 4.147 4.223 -0.076 RESID 79 (A): C 178.414 178.414 177.417 0.997 RESID 79 (A): CA 53.243 53.243 53.556 -0.313 RESID 79 (A): CB 19.832 19.832 19.180 0.652 RESID 79 (A): H 6.929 6.929 7.346 -0.417 RESID 80 (I): N 115.150 115.150 116.962 -1.812 RESID 80 (I): HA 4.218 4.218 4.231 -0.013 RESID 80 (I): C 176.350 176.350 175.980 0.370 RESID 80 (I): CA 62.069 62.069 59.757 2.312 RESID 80 (I): CB 39.375 39.375 38.566 0.809 RESID 80 (I): H 8.695 8.695 7.312 1.383 RESID 81 (Q): N 122.564 122.564 121.841 0.723 RESID 81 (Q): HA 3.332 3.332 3.892 -0.560 RESID 81 (Q): C 173.470 173.470 175.083 -1.613 RESID 81 (Q): CA 61.829 61.829 61.349 0.480 RESID 81 (Q): CB 25.973 25.973 27.040 -1.067 RESID 81 (Q): H 7.315 7.315 7.357 -0.042 RESID 82 (P): HA 4.076 4.076 4.163 -0.087 RESID 82 (P): CA 65.894 65.894 64.844 1.050 RESID 82 (P): CB 30.481 30.481 31.480 -0.999 RESID 83 (F): N 119.137 119.137 118.987 0.150 RESID 83 (F): HA 4.289 4.289 4.351 -0.062 RESID 83 (F): C 175.919 175.919 175.775 0.144 RESID 83 (F): CA 59.712 59.712 56.693 3.019 RESID 83 (F): CB 39.329 39.329 38.490 0.839 RESID 83 (F): H 6.892 6.892 7.703 -0.811 RESID 84 (L): N 116.693 116.693 119.655 -2.962 RESID 84 (L): HA 3.611 3.611 3.210 0.401 RESID 84 (L): C 180.297 180.297 177.399 2.898 RESID 84 (L): CA 57.952 57.952 57.227 0.725 RESID 84 (L): CB 41.645 41.645 40.550 1.095 RESID 84 (L): H 8.589 8.589 7.743 0.846 RESID 85 (C): N 115.085 115.085 114.920 0.165 RESID 85 (C): HA 4.127 4.127 4.338 -0.211 RESID 85 (C): C 175.556 175.556 176.203 -0.647 RESID 85 (C): CA 57.678 57.678 60.228 -2.550 RESID 85 (C): CB 39.396 39.396 27.259 12.137 RESID 85 (C): H 8.001 8.001 7.201 0.800 RESID 86 (A): N 121.743 121.743 121.619 0.124 RESID 86 (A): HA 3.922 3.922 4.360 -0.438 RESID 86 (A): C 177.745 177.745 177.242 0.503 RESID 86 (A): CA 54.306 54.306 53.710 0.596 RESID 86 (A): CB 18.778 18.778 18.524 0.254 RESID 86 (A): H 7.671 7.671 7.563 0.108 RESID 87 (V): N 115.667 115.667 116.202 -0.535 RESID 87 (V): HA 3.735 3.735 3.603 0.132 RESID 87 (V): C 175.806 175.806 174.991 0.815 RESID 87 (V): CA 64.622 64.622 62.676 1.946 RESID 87 (V): CB 32.936 32.936 31.747 1.189 RESID 87 (V): H 7.460 7.460 7.179 0.281 RESID 88 (F): N 115.306 115.306 116.068 -0.762 RESID 88 (F): HA 4.048 4.048 4.583 -0.535 RESID 88 (F): C 176.192 176.192 175.342 0.850 RESID 88 (F): CA 60.420 60.420 57.875 2.545 RESID 88 (F): CB 40.182 40.182 40.390 -0.208 RESID 88 (F): H 8.930 8.930 6.980 1.950 RESID 89 (K): N 115.470 115.470 119.675 -4.205 RESID 89 (K): HA 4.816 4.816 4.837 -0.021 RESID 89 (K): C 184.176 184.176 174.076 10.100 RESID 89 (K): CA 53.428 53.428 53.602 -0.174 RESID 89 (K): CB 33.274 33.274 32.474 0.800 RESID 89 (K): H 7.802 7.802 7.613 0.189 RESID 90 (P): HA 4.250 4.250 4.315 -0.065 RESID 90 (P): CA 62.682 62.682 62.432 0.250 RESID 90 (P): CB 32.358 32.358 32.517 -0.159 RESID 91 (K): N 122.391 122.391 121.002 1.389 RESID 91 (K): HA 3.039 3.039 3.178 -0.139 RESID 91 (K): C 173.356 173.356 175.165 -1.809 RESID 91 (K): CA 58.027 58.027 55.441 2.586 RESID 91 (K): CB 31.285 31.285 32.693 -1.408 RESID 91 (K): H 8.537 8.537 8.184 0.353 RESID 92 (C): N 127.562 127.562 126.709 0.853 RESID 92 (C): HA 5.391 5.391 5.153 0.238 RESID 92 (C): C 171.655 171.655 173.253 -1.598 RESID 92 (C): CA 53.804 53.804 57.230 -3.426 RESID 92 (C): CB 41.219 41.219 28.389 12.830 RESID 92 (C): H 7.037 7.037 8.557 -1.520 RESID 93 (E): N 124.483 124.483 126.408 -1.925 RESID 93 (E): HA 4.492 4.492 4.692 -0.200 RESID 93 (E): C 173.371 173.371 174.227 -0.856 RESID 93 (E): CA 54.874 54.874 55.232 -0.358 RESID 93 (E): CB 34.630 34.630 32.585 2.045 RESID 93 (E): H 9.401 9.401 8.787 0.614 RESID 94 (K): N 122.694 122.694 120.439 2.255 RESID 94 (K): HA 4.581 4.581 4.700 -0.119 RESID 94 (K): C 176.509 176.509 176.322 0.187 RESID 94 (K): CA 55.856 55.856 55.458 0.398 RESID 94 (K): CB 31.809 31.809 33.057 -1.248 RESID 94 (K): H 8.526 8.526 8.510 0.016 RESID 95 (I): N 128.382 128.382 126.906 1.476 RESID 95 (I): HA 4.049 4.049 4.117 -0.068 RESID 95 (I): C 176.337 176.337 176.260 0.077 RESID 95 (I): CA 60.847 60.847 60.473 0.374 RESID 95 (I): CB 39.625 39.625 37.757 1.868 RESID 95 (I): H 9.001 9.001 8.639 0.362 RESID 96 (N): N 127.596 127.596 127.571 0.025 RESID 96 (N): HA 4.212 4.212 4.433 -0.221 RESID 96 (N): C 175.496 175.496 175.165 0.331 RESID 96 (N): CA 53.970 53.970 53.785 0.185 RESID 96 (N): CB 37.238 37.238 37.995 -0.757 RESID 96 (N): H 9.474 9.474 9.323 0.151 RESID 97 (G): N 101.656 101.656 102.872 -1.216 RESID 97 (G): C 173.651 173.651 173.485 0.166 RESID 97 (G): CA 45.167 45.167 44.826 0.341 RESID 97 (G): H 8.476 8.476 8.066 0.410 RESID 98 (E): N 120.042 120.042 120.236 -0.194 RESID 98 (E): HA 4.587 4.587 4.477 0.110 RESID 98 (E): C 174.422 174.422 175.034 -0.612 RESID 98 (E): CA 54.294 54.294 54.428 -0.134 RESID 98 (E): CB 32.934 32.934 31.584 1.350 RESID 98 (E): H 7.591 7.591 7.587 0.004 RESID 99 (D): N 126.603 126.603 127.727 -1.124 RESID 99 (D): HA 4.340 4.340 4.646 -0.306 RESID 99 (D): C 176.214 176.214 175.589 0.625 RESID 99 (D): CA 55.408 55.408 55.861 -0.453 RESID 99 (D): CB 41.629 41.629 40.764 0.866 RESID 99 (D): H 8.489 8.489 8.790 -0.301 RESID 100 (M): N 121.977 121.977 121.740 0.237 RESID 100 (M): HA 4.911 4.911 5.405 -0.494 RESID 100 (M): C 172.900 172.900 174.549 -1.649 RESID 100 (M): CA 53.649 53.649 53.816 -0.167 RESID 100 (M): CB 35.529 35.529 37.251 -1.722 RESID 100 (M): H 8.853 8.853 9.047 -0.194 RESID 101 (V): N 119.963 119.963 113.220 6.743 RESID 101 (V): HA 4.814 4.814 4.485 0.329 RESID 101 (V): C 172.991 172.991 174.116 -1.125 RESID 101 (V): CA 58.203 58.203 59.736 -1.533 RESID 101 (V): CB 34.629 34.629 34.555 0.074 RESID 101 (V): H 8.964 8.964 8.565 0.399 RESID 102 (Y): N 125.849 125.849 122.871 2.978 RESID 102 (Y): HA 4.444 4.444 4.899 -0.455 RESID 102 (Y): C 176.464 176.464 176.203 0.261 RESID 102 (Y): CA 57.549 57.549 57.620 -0.071 RESID 102 (Y): CB 38.274 38.274 40.475 -2.201 RESID 102 (Y): H 8.137 8.137 8.406 -0.269 RESID 103 (L): N 123.151 123.151 120.590 2.561 RESID 103 (L): HA 4.683 4.683 4.995 -0.312 RESID 103 (L): CA 52.426 52.426 51.457 0.969 RESID 103 (L): CB 42.038 42.038 41.941 0.097 RESID 103 (L): H 8.308 8.308 8.200 0.108 RESID 104 (P): HA 4.678 4.678 4.530 0.148 RESID 104 (P): CA 61.704 61.704 62.640 -0.936 RESID 104 (P): CB 32.020 32.020 32.726 -0.706 RESID 105 (S): N 113.955 113.955 116.821 -2.866 RESID 105 (S): HA 4.632 4.632 4.578 0.054 RESID 105 (S): C 175.473 175.473 176.496 -1.023 RESID 105 (S): CA 56.324 56.324 57.590 -1.266 RESID 105 (S): CB 65.193 65.193 64.812 0.381 RESID 105 (S): H 7.668 7.668 8.403 -0.735 RESID 106 (Y): N 122.582 122.582 121.759 0.823 RESID 106 (Y): HA 3.724 3.724 4.046 -0.322 RESID 106 (Y): C 178.116 178.116 177.214 0.902 RESID 106 (Y): CA 62.057 62.057 60.819 1.238 RESID 106 (Y): CB 37.925 37.925 37.240 0.685 RESID 106 (Y): H 8.492 8.492 9.120 -0.628 RESID 107 (E): N 118.362 118.362 119.258 -0.896 RESID 107 (E): HA 3.846 3.846 3.473 0.373 RESID 107 (E): C 177.421 177.421 178.637 -1.216 RESID 107 (E): CA 58.867 58.867 59.065 -0.198 RESID 107 (E): CB 28.969 28.969 28.587 0.382 RESID 107 (E): H 8.503 8.503 7.961 0.542 RESID 108 (M): N 116.221 116.221 118.215 -1.994 RESID 108 (M): HA 3.708 3.708 3.935 -0.227 RESID 108 (M): C 176.804 176.804 178.251 -1.447 RESID 108 (M): CA 58.648 58.648 58.475 0.173 RESID 108 (M): CB 33.058 33.058 32.154 0.904 RESID 108 (M): H 7.409 7.409 7.798 -0.389 RESID 109 (C): N 114.131 114.131 116.668 -2.537 RESID 109 (C): HA 3.857 3.857 3.457 0.400 RESID 109 (C): C 178.047 178.047 176.945 1.102 RESID 109 (C): CA 58.737 58.737 60.079 -1.342 RESID 109 (C): CB 35.006 35.006 25.989 9.017 RESID 109 (C): H 6.817 6.817 7.568 -0.751 RESID 110 (R): N 124.629 124.629 120.506 4.123 RESID 110 (R): HA 3.376 3.376 4.009 -0.633 RESID 110 (R): C 179.435 179.435 178.411 1.024 RESID 110 (R): CA 59.641 59.641 58.008 1.633 RESID 110 (R): CB 29.273 29.273 29.091 0.182 RESID 110 (R): H 8.885 8.885 7.703 1.182 RESID 111 (I): N 113.379 113.379 117.015 -3.636 RESID 111 (I): HA 3.796 3.796 3.797 -0.001 RESID 111 (I): C 175.624 175.624 177.133 -1.509 RESID 111 (I): CA 63.811 63.811 64.250 -0.439 RESID 111 (I): CB 38.229 38.229 36.898 1.331 RESID 111 (I): H 7.422 7.422 7.754 -0.332 RESID 112 (T): N 109.403 109.403 109.133 0.270 RESID 112 (T): HA 3.889 3.889 4.195 -0.306 RESID 112 (T): C 175.798 175.798 176.232 -0.434 RESID 112 (T): CA 62.856 62.856 64.490 -1.635 RESID 112 (T): CB 70.168 70.168 68.962 1.206 RESID 112 (T): H 7.574 7.574 7.433 0.141 RESID 113 (M): N 119.638 119.638 120.718 -1.080 RESID 113 (M): HA 3.541 3.541 4.413 -0.872 RESID 113 (M): C 177.174 177.174 177.774 -0.600 RESID 113 (M): CA 60.235 60.235 58.900 1.335 RESID 113 (M): CB 32.338 32.338 32.336 0.002 RESID 113 (M): H 7.152 7.152 7.253 -0.101 RESID 114 (E): N 117.224 117.224 118.801 -1.577 RESID 114 (E): HA 4.114 4.114 4.119 -0.005 RESID 114 (E): CA 60.422 60.422 60.344 0.078 RESID 114 (E): CB 26.103 26.103 28.556 -2.454 RESID 114 (E): H 8.580 8.580 7.738 0.842 RESID 115 (P): HA 4.304 4.304 4.378 -0.074 RESID 115 (P): CA 65.128 65.128 64.246 0.882 RESID 115 (P): CB 31.141 31.141 31.976 -0.834 RESID 116 (C): N 111.879 111.879 121.254 -9.375 RESID 116 (C): HA 4.679 4.679 4.828 -0.149 RESID 116 (C): C 174.808 174.808 175.308 -0.500 RESID 116 (C): CA 54.060 54.060 57.698 -3.638 RESID 116 (C): CB 42.879 42.879 26.040 16.839 RESID 116 (C): H 7.208 7.208 8.142 -0.934 RESID 117 (R): N 123.750 123.750 124.615 -0.865 RESID 117 (R): HA 3.161 3.161 4.299 -1.138 RESID 117 (R): C 178.210 178.210 176.916 1.294 RESID 117 (R): CA 59.743 59.743 58.638 1.105 RESID 117 (R): CB 29.486 29.486 30.511 -1.025 RESID 117 (R): H 7.436 7.436 8.317 -0.881 RESID 118 (I): N 116.384 116.384 118.678 -2.294 RESID 118 (I): HA 4.000 4.000 3.791 0.209 RESID 118 (I): C 176.577 176.577 176.475 0.102 RESID 118 (I): CA 63.166 63.166 62.960 0.206 RESID 118 (I): CB 37.781 37.781 36.718 1.063 RESID 118 (I): H 8.130 8.130 8.131 -0.001 RESID 119 (L): N 119.738 119.738 118.586 1.152 RESID 119 (L): HA 4.540 4.540 4.296 0.244 RESID 119 (L): C 178.346 178.346 177.320 1.026 RESID 119 (L): CA 54.697 54.697 52.853 1.844 RESID 119 (L): CB 42.872 42.872 39.569 3.303 RESID 119 (L): H 7.771 7.771 7.436 0.335 RESID 120 (Y): N 121.945 121.945 116.500 5.445 RESID 120 (Y): HA 4.125 4.125 4.093 0.032 RESID 120 (Y): C 176.169 176.169 175.848 0.321 RESID 120 (Y): CA 59.682 59.682 59.508 0.174 RESID 120 (Y): CB 37.180 37.180 37.840 -0.659 RESID 120 (Y): H 7.886 7.886 7.347 0.539 RESID 121 (N): N 115.992 115.992 110.181 5.811 RESID 121 (N): HA 4.885 4.885 4.711 0.174 RESID 121 (N): C 175.612 175.612 175.076 0.536 RESID 121 (N): CA 52.670 52.670 53.240 -0.570 RESID 121 (N): CB 38.058 38.058 38.562 -0.504 RESID 121 (N): H 8.228 8.228 8.079 0.149 RESID 122 (T): N 109.094 109.094 117.480 -8.386 RESID 122 (T): HA 4.682 4.682 4.327 0.355 RESID 122 (T): C 175.844 175.844 175.059 0.785 RESID 122 (T): CA 61.815 61.815 62.901 -1.086 RESID 122 (T): CB 72.484 72.484 69.855 2.629 RESID 122 (T): H 7.649 7.649 8.331 -0.682 RESID 123 (T): N 112.067 112.067 118.126 -6.059 RESID 123 (T): HA 4.026 4.026 4.538 -0.512 RESID 123 (T): C 175.033 175.033 173.946 1.087 RESID 123 (T): CA 63.174 63.174 61.919 1.255 RESID 123 (T): CB 68.529 68.529 68.309 0.220 RESID 123 (T): H 8.261 8.261 8.476 -0.215 RESID 124 (F): N 118.139 118.139 122.236 -4.097 RESID 124 (F): HA 4.153 4.153 4.462 -0.309 RESID 124 (F): C 175.398 175.398 175.164 0.234 RESID 124 (F): CA 59.890 59.890 58.708 1.182 RESID 124 (F): CB 39.668 39.668 40.311 -0.643 RESID 124 (F): H 7.764 7.764 7.528 0.236 RESID 125 (F): N 118.447 118.447 117.887 0.560 RESID 125 (F): HA 4.662 4.662 5.057 -0.395 RESID 125 (F): CA 56.245 56.245 54.833 1.412 RESID 125 (F): CB 38.810 38.810 39.062 -0.252 RESID 125 (F): H 7.670 7.670 7.900 -0.230 RESID 126 (P): HA 4.398 4.398 4.453 -0.055 RESID 126 (P): CA 62.432 62.432 64.514 -2.082 RESID 126 (P): CB 32.670 32.670 32.203 0.467 RESID 127 (K): N 118.753 118.753 120.084 -1.331 RESID 127 (K): HA 3.580 3.580 4.377 -0.797 RESID 127 (K): C 177.977 177.977 175.950 2.027 RESID 127 (K): CA 60.279 60.279 56.552 3.727 RESID 127 (K): CB 31.599 31.599 30.533 1.066 RESID 127 (K): H 8.565 8.565 8.275 0.290 RESID 128 (F): N 110.638 110.638 117.246 -6.608 RESID 128 (F): HA 4.481 4.481 4.599 -0.118 RESID 128 (F): C 173.946 173.946 173.008 0.938 RESID 128 (F): CA 57.841 57.841 59.035 -1.194 RESID 128 (F): CB 36.807 36.807 39.691 -2.884 RESID 128 (F): H 6.795 6.795 8.525 -1.730 RESID 129 (L): N 119.653 119.653 122.707 -3.054 RESID 129 (L): HA 4.710 4.710 4.078 0.632 RESID 129 (L): C 175.398 175.398 176.361 -0.963 RESID 129 (L): CA 53.169 53.169 53.640 -0.471 RESID 129 (L): CB 44.901 44.901 42.470 2.431 RESID 129 (L): H 7.204 7.204 7.495 -0.291 RESID 130 (R): N 116.807 116.807 120.323 -3.516 RESID 130 (R): HA 4.328 4.328 4.139 0.189 RESID 130 (R): C 177.099 177.099 175.036 2.063 RESID 130 (R): CA 55.250 55.250 57.177 -1.927 RESID 130 (R): CB 30.355 30.355 28.560 1.795 RESID 130 (R): H 7.090 7.090 8.039 -0.949 RESID 131 (C): N 117.271 117.271 120.932 -3.661 RESID 131 (C): HA 4.588 4.588 4.746 -0.158 RESID 131 (C): C 175.022 175.022 173.691 1.331 RESID 131 (C): CA 54.449 54.449 56.955 -2.506 RESID 131 (C): CB 34.958 34.958 31.579 3.379 RESID 131 (C): H 8.210 8.210 8.163 0.047 RESID 132 (N): N 120.232 120.232 118.936 1.296 RESID 132 (N): HA 4.811 4.811 4.589 0.222 RESID 132 (N): C 175.080 175.080 174.676 0.404 RESID 132 (N): CA 53.188 53.188 53.687 -0.499 RESID 132 (N): CB 40.003 40.003 38.826 1.177 RESID 132 (N): H 7.801 7.801 8.499 -0.698 RESID 133 (E): N 123.435 123.435 122.579 0.856 RESID 133 (E): HA 4.225 4.225 4.258 -0.033 RESID 133 (E): C 176.447 176.447 175.926 0.521 RESID 133 (E): CA 57.928 57.928 56.445 1.483 RESID 133 (E): CB 29.822 29.822 27.531 2.291 RESID 133 (E): H 9.086 9.086 8.644 0.442 RESID 134 (T): N 113.403 113.403 111.286 2.117 RESID 134 (T): HA 3.964 3.964 3.880 0.084 RESID 134 (T): C 174.853 174.853 173.793 1.060 RESID 134 (T): CA 63.694 63.694 62.990 0.704 RESID 134 (T): CB 68.841 68.841 68.120 0.721 RESID 134 (T): H 8.067 8.067 8.165 -0.098 RESID 135 (L): N 121.377 121.377 117.133 4.244 RESID 135 (L): HA 3.964 3.964 4.305 -0.341 RESID 135 (L): C 176.215 176.215 177.033 -0.818 RESID 135 (L): CA 55.656 55.656 55.501 0.155 RESID 135 (L): CB 42.291 42.291 42.508 -0.217 RESID 135 (L): H 7.448 7.448 7.432 0.016 RESID 136 (F): N 117.704 117.704 117.471 0.233 RESID 136 (F): HA 5.202 5.202 4.906 0.296 RESID 136 (F): C 179.412 179.412 174.646 4.766 RESID 136 (F): CA 53.495 53.495 55.223 -1.728 RESID 136 (F): CB 39.248 39.248 37.935 1.313 RESID 136 (F): H 7.542 7.542 8.767 -1.225 RESID 137 (P): HA 4.528 4.528 4.379 0.149 RESID 137 (P): CA 62.949 62.949 64.100 -1.151 RESID 137 (P): CB 32.242 32.242 32.126 0.116 RESID 138 (T): N 114.025 114.025 113.323 0.702 RESID 138 (T): HA 4.324 4.324 3.873 0.451 RESID 138 (T): C 174.175 174.175 174.519 -0.344 RESID 138 (T): CA 61.863 61.863 64.111 -2.248 RESID 138 (T): CB 69.742 69.742 68.789 0.953 RESID 138 (T): H 8.452 8.452 8.337 0.115 N HA C CA CB H RESID 14 (L): -3.478 -0.166 0.063 1.329 -1.406 -0.103 RESID 15 (V): 5.298 -0.321 0.206 0.711 1.374 0.050 RESID 16 (P): ----- -0.015 ----- -1.807 0.325 ----- RESID 17 (R): 3.947 0.088 -0.569 -1.183 0.883 0.358 RESID 18 (G): 4.414 ----- 0.758 0.820 ----- 0.598 RESID 19 (S): ----- -0.181 ----- 0.809 -1.570 ----- RESID 20 (H): 1.174 -0.122 -0.699 -0.468 3.514 -0.725 RESID 21 (M): 1.881 0.124 -0.023 -1.650 -0.741 0.551 RESID 22 (V): -4.016 0.402 0.921 -2.085 0.065 0.517 RESID 23 (R): -2.077 -0.219 -0.600 1.058 1.584 0.417 RESID 24 (R): 1.110 0.184 0.873 2.071 1.563 -0.204 RESID 25 (A): 2.934 -0.245 -1.245 1.026 1.486 0.309 RESID 26 (R): -1.962 0.121 2.653 0.002 -1.350 -0.244 RESID 27 (C): 8.136 0.254 1.208 -4.073 7.751 1.194 RESID 28 (Y): 4.020 0.047 ----- 0.619 1.225 0.143 RESID 29 (P): ----- 0.033 ----- -1.009 -0.772 ----- RESID 30 (T): -4.602 -0.077 -1.768 -3.169 0.998 -0.833 RESID 31 (S): 2.428 0.078 0.372 0.061 1.464 0.118 RESID 32 (N): -0.710 -0.273 -0.374 -0.007 -1.270 0.093 RESID 33 (A): -2.930 -0.099 1.787 -0.423 0.087 0.123 RESID 34 (T): -3.733 0.243 2.683 -0.934 0.322 -0.092 RESID 35 (N): 1.585 -0.350 -0.186 -0.164 -3.232 -0.710 RESID 36 (T): -9.027 0.495 1.086 -2.886 1.077 -0.630 RESID 37 (C): -5.537 -0.816 -0.027 -3.181 17.354 0.264 RESID 38 (F): 1.495 -0.022 0.368 1.317 -1.096 -0.105 RESID 39 (G): -1.520 ----- -0.239 -0.415 ----- -0.085 RESID 40 (S): 0.629 -0.043 0.264 0.208 -1.215 0.171 RESID 41 (K): 0.731 -0.097 0.413 -1.239 -0.446 0.177 RESID 42 (L): 0.511 -0.096 ----- -0.826 -0.561 0.316 RESID 43 (P): ----- 0.200 ----- -1.264 -2.183 ----- RESID 44 (Y): 1.189 -0.131 -0.120 -1.379 -1.063 -0.651 RESID 45 (E): -3.571 -0.280 0.915 1.035 0.808 -0.277 RESID 46 (L): -0.011 -0.140 -0.811 -0.462 -1.006 0.557 RESID 47 (S): -1.912 0.437 1.334 -3.589 -0.471 -0.270 RESID 48 (S): -10.514 -0.076 0.089 1.802 2.430 -0.044 RESID 49 (L): -1.583 0.012 1.119 -1.138 0.214 0.329 RESID 50 (D): -3.414 -0.205 -1.228 1.861 0.468 -0.054 RESID 51 (L): -0.795 0.141 -1.605 -1.794 -2.635 1.018 RESID 52 (T): -5.322 -1.678 -0.741 -1.430 1.577 0.027 RESID 53 (D): ----- -0.278 ----- -0.450 0.612 ----- RESID 54 (F): 0.903 -0.252 0.872 1.314 -1.609 0.044 RESID 55 (H): -1.394 -0.199 0.526 -0.325 -0.092 0.550 RESID 56 (T): -2.633 0.019 -1.085 -1.280 1.778 -0.357 RESID 57 (E): 2.425 -0.489 -0.036 0.403 0.131 0.184 RESID 58 (K): 1.217 -0.030 -0.685 0.376 0.522 0.418 RESID 59 (E): -1.835 -0.035 -0.116 -0.229 1.310 0.044 RESID 60 (L): -1.865 0.173 -0.531 1.751 0.900 0.180 RESID 61 (N): 0.644 -0.237 0.210 1.227 0.808 0.284 RESID 62 (D): 0.308 -0.174 0.589 0.712 -1.217 0.552 RESID 63 (K): -1.283 0.087 0.750 -3.332 -1.342 0.065 RESID 64 (L): 0.837 -0.318 -0.181 -0.761 0.207 0.648 RESID 65 (N): -3.621 0.082 0.764 -0.957 0.061 -0.524 RESID 66 (D): 0.518 0.029 0.207 -0.949 -1.290 -0.194 RESID 67 (Y): -3.290 -0.329 -1.157 1.889 -0.834 0.326 RESID 68 (Y): -1.723 0.421 0.200 -0.466 0.117 -0.644 RESID 69 (A): -0.777 -0.001 0.416 -0.675 0.312 -0.393 RESID 70 (L): -2.098 -0.256 -0.756 -0.221 -0.857 -0.391 RESID 71 (K): -0.123 -0.416 -0.688 0.108 0.326 -1.014 RESID 72 (H): -4.648 0.005 -1.979 -1.519 0.058 -0.609 RESID 73 (V): 0.879 0.034 ----- 0.345 -1.408 -0.242 RESID 74 (P): ----- -0.563 ----- 1.560 0.027 ----- RESID 75 (K): -1.561 -0.049 2.691 0.366 -0.159 0.521 RESID 76 (C): -1.022 -0.394 -0.818 -1.516 10.075 -0.167 RESID 77 (W): -2.991 0.155 -0.380 -1.362 1.073 -0.553 RESID 78 (A): -3.434 0.057 0.298 0.488 0.447 0.118 RESID 79 (A): -3.351 -0.076 0.997 -0.313 0.652 -0.417 RESID 80 (I): -1.812 -0.013 0.370 2.312 0.809 1.383 RESID 81 (Q): 0.723 -0.560 -1.613 0.480 -1.067 -0.042 RESID 82 (P): ----- -0.087 ----- 1.050 -0.999 ----- RESID 83 (F): 0.150 -0.062 0.144 3.019 0.839 -0.811 RESID 84 (L): -2.962 0.401 2.898 0.725 1.095 0.846 RESID 85 (C): 0.165 -0.211 -0.647 -2.550 12.137 0.800 RESID 86 (A): 0.124 -0.438 0.503 0.596 0.254 0.108 RESID 87 (V): -0.535 0.132 0.815 1.946 1.189 0.281 RESID 88 (F): -0.762 -0.535 0.850 2.545 -0.208 1.950 RESID 89 (K): -4.205 -0.021 10.100 -0.174 0.800 0.189 RESID 90 (P): ----- -0.065 ----- 0.250 -0.159 ----- RESID 91 (K): 1.389 -0.139 -1.809 2.586 -1.408 0.353 RESID 92 (C): 0.853 0.238 -1.598 -3.426 12.830 -1.520 RESID 93 (E): -1.925 -0.200 -0.856 -0.358 2.045 0.614 RESID 94 (K): 2.255 -0.119 0.187 0.398 -1.248 0.016 RESID 95 (I): 1.476 -0.068 0.077 0.374 1.868 0.362 RESID 96 (N): 0.025 -0.221 0.331 0.185 -0.757 0.151 RESID 97 (G): -1.216 ----- 0.166 0.341 ----- 0.410 RESID 98 (E): -0.194 0.110 -0.612 -0.134 1.350 0.004 RESID 99 (D): -1.124 -0.306 0.625 -0.453 0.866 -0.301 RESID 100 (M): 0.237 -0.494 -1.649 -0.167 -1.722 -0.194 RESID 101 (V): 6.743 0.329 -1.125 -1.533 0.074 0.399 RESID 102 (Y): 2.978 -0.455 0.261 -0.071 -2.201 -0.269 RESID 103 (L): 2.561 -0.312 ----- 0.969 0.097 0.108 RESID 104 (P): ----- 0.148 ----- -0.936 -0.706 ----- RESID 105 (S): -2.866 0.054 -1.023 -1.266 0.381 -0.735 RESID 106 (Y): 0.823 -0.322 0.902 1.238 0.685 -0.628 RESID 107 (E): -0.896 0.373 -1.216 -0.198 0.382 0.542 RESID 108 (M): -1.994 -0.227 -1.447 0.173 0.904 -0.389 RESID 109 (C): -2.537 0.400 1.102 -1.342 9.017 -0.751 RESID 110 (R): 4.123 -0.633 1.024 1.633 0.182 1.182 RESID 111 (I): -3.636 -0.001 -1.509 -0.439 1.331 -0.332 RESID 112 (T): 0.270 -0.306 -0.434 -1.635 1.206 0.141 RESID 113 (M): -1.080 -0.872 -0.600 1.335 0.002 -0.101 RESID 114 (E): -1.577 -0.005 ----- 0.078 -2.454 0.842 RESID 115 (P): ----- -0.074 ----- 0.882 -0.834 ----- RESID 116 (C): -9.375 -0.149 -0.500 -3.638 16.839 -0.934 RESID 117 (R): -0.865 -1.138 1.294 1.105 -1.025 -0.881 RESID 118 (I): -2.294 0.209 0.102 0.206 1.063 -0.001 RESID 119 (L): 1.152 0.244 1.026 1.844 3.303 0.335 RESID 120 (Y): 5.445 0.032 0.321 0.174 -0.659 0.539 RESID 121 (N): 5.811 0.174 0.536 -0.570 -0.504 0.149 RESID 122 (T): -8.386 0.355 0.785 -1.086 2.629 -0.682 RESID 123 (T): -6.059 -0.512 1.087 1.255 0.220 -0.215 RESID 124 (F): -4.097 -0.309 0.234 1.182 -0.643 0.236 RESID 125 (F): 0.560 -0.395 ----- 1.412 -0.252 -0.230 RESID 126 (P): ----- -0.055 ----- -2.082 0.467 ----- RESID 127 (K): -1.331 -0.797 2.027 3.727 1.066 0.290 RESID 128 (F): -6.608 -0.118 0.938 -1.194 -2.884 -1.730 RESID 129 (L): -3.054 0.632 -0.963 -0.471 2.431 -0.291 RESID 130 (R): -3.516 0.189 2.063 -1.927 1.795 -0.949 RESID 131 (C): -3.661 -0.158 1.331 -2.506 3.379 0.047 RESID 132 (N): 1.296 0.222 0.404 -0.499 1.177 -0.698 RESID 133 (E): 0.856 -0.033 0.521 1.483 2.291 0.442 RESID 134 (T): 2.117 0.084 1.060 0.704 0.721 -0.098 RESID 135 (L): 4.244 -0.341 -0.818 0.155 -0.217 0.016 RESID 136 (F): 0.233 0.296 4.766 -1.728 1.313 -1.225 RESID 137 (P): ----- 0.149 ----- -1.151 0.116 ----- RESID 138 (T): 0.702 0.451 -0.344 -2.248 0.953 0.115 DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 114 Average Difference: 0.783 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 130 Average Difference: 0.079 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 108 Average Difference: -0.261 +/- 1.472 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 126 Average Difference: 0.187 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 3.309 ppm Count: 122 Average Difference: -0.871 +/- 3.206 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 114 Average Difference: 0.004 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 108.764 1.636 RESID 13 (G): C 173.560 173.560 172.349 1.211 RESID 13 (G): CA 45.111 45.111 45.452 -0.341 RESID 13 (G): H 8.335 8.335 7.741 0.594 RESID 14 (L): N 121.222 121.222 119.710 1.512 RESID 14 (L): HA 4.378 4.378 4.600 -0.222 RESID 14 (L): C 177.119 177.119 174.566 2.553 RESID 14 (L): CA 54.838 54.838 55.083 -0.245 RESID 14 (L): CB 42.429 42.429 46.502 -4.072 RESID 14 (L): H 7.915 7.915 8.230 -0.315 RESID 15 (V): N 123.222 123.222 121.564 1.658 RESID 15 (V): HA 4.335 4.335 4.565 -0.230 RESID 15 (V): C 175.602 175.602 173.920 1.682 RESID 15 (V): CA 59.375 59.375 57.568 1.807 RESID 15 (V): CB 33.197 33.197 33.589 -0.392 RESID 15 (V): H 8.297 8.297 8.649 -0.352 RESID 16 (P): HA 4.379 4.379 4.556 -0.177 RESID 16 (P): CA 62.925 62.925 62.917 0.008 RESID 16 (P): CB 32.043 32.043 30.175 1.868 RESID 17 (R): N 122.742 122.742 123.338 -0.596 RESID 17 (R): HA 4.219 4.219 4.565 -0.346 RESID 17 (R): C 176.586 176.586 176.930 -0.344 RESID 17 (R): CA 55.479 55.479 55.497 -0.018 RESID 17 (R): CB 30.889 30.889 32.990 -2.101 RESID 17 (R): H 8.469 8.469 7.860 0.609 RESID 18 (G): N 111.993 111.993 110.906 1.087 RESID 18 (G): C 174.453 174.453 174.760 -0.307 RESID 18 (G): CA 45.670 45.670 45.660 0.010 RESID 18 (G): H 8.538 8.538 8.555 -0.017 RESID 19 (S): HA 4.318 4.318 4.405 -0.087 RESID 19 (S): CA 58.480 58.480 57.689 0.791 RESID 19 (S): CB 63.535 63.535 65.284 -1.749 RESID 20 (H): N 120.039 120.039 122.592 -2.553 RESID 20 (H): HA 4.678 4.678 4.657 0.021 RESID 20 (H): C 174.263 174.263 174.937 -0.674 RESID 20 (H): CA 55.889 55.889 56.204 -0.315 RESID 20 (H): CB 32.027 32.027 27.805 4.221 RESID 20 (H): H 8.344 8.344 8.533 -0.189 RESID 21 (M): N 120.453 120.453 119.722 0.731 RESID 21 (M): HA 4.676 4.676 4.412 0.264 RESID 21 (M): C 174.808 174.808 174.721 0.087 RESID 21 (M): CA 54.232 54.232 57.735 -3.503 RESID 21 (M): CB 32.377 32.377 33.941 -1.564 RESID 21 (M): H 8.587 8.587 7.956 0.631 RESID 22 (V): N 112.794 112.794 115.042 -2.248 RESID 22 (V): HA 5.297 5.297 5.090 0.207 RESID 22 (V): C 175.218 175.218 174.589 0.629 RESID 22 (V): CA 57.885 57.885 59.503 -1.618 RESID 22 (V): CB 35.895 35.895 34.790 1.105 RESID 22 (V): H 7.805 7.805 7.571 0.234 RESID 23 (R): N 117.854 117.854 122.111 -4.257 RESID 23 (R): HA 4.578 4.578 4.670 -0.092 RESID 23 (R): C 174.128 174.128 174.722 -0.594 RESID 23 (R): CA 54.192 54.192 54.751 -0.559 RESID 23 (R): CB 34.757 34.757 33.537 1.220 RESID 23 (R): H 8.430 8.430 7.938 0.492 RESID 24 (R): N 124.928 124.928 124.612 0.316 RESID 24 (R): HA 4.619 4.619 4.386 0.233 RESID 24 (R): C 176.265 176.265 175.719 0.546 RESID 24 (R): CA 57.824 57.824 56.896 0.928 RESID 24 (R): CB 29.913 29.913 28.564 1.349 RESID 24 (R): H 8.569 8.569 8.758 -0.189 RESID 25 (A): N 127.390 127.390 125.051 2.339 RESID 25 (A): HA 4.379 4.379 4.500 -0.121 RESID 25 (A): C 174.173 174.173 175.916 -1.743 RESID 25 (A): CA 51.382 51.382 50.327 1.055 RESID 25 (A): CB 23.050 23.050 21.648 1.402 RESID 25 (A): H 8.082 8.082 7.764 0.318 RESID 26 (R): N 116.820 116.820 119.500 -2.680 RESID 26 (R): HA 4.692 4.692 4.139 0.553 RESID 26 (R): C 177.847 177.847 175.376 2.471 RESID 26 (R): CA 55.271 55.271 57.254 -1.983 RESID 26 (R): CB 31.215 31.215 30.841 0.374 RESID 26 (R): H 8.133 8.133 8.488 -0.355 RESID 27 (C): N 126.567 126.567 118.652 7.915 RESID 27 (C): HA 5.732 5.732 4.887 0.845 RESID 27 (C): C 175.288 175.288 173.326 1.962 RESID 27 (C): CA 51.785 51.785 57.955 -6.170 RESID 27 (C): CB 38.246 38.246 29.396 8.850 RESID 27 (C): H 9.709 9.709 8.235 1.474 RESID 28 (Y): N 120.309 120.309 124.053 -3.744 RESID 28 (Y): HA 5.079 5.079 5.184 -0.105 RESID 28 (Y): CA 54.951 54.951 54.148 0.803 RESID 28 (Y): CB 39.807 39.807 38.781 1.026 RESID 28 (Y): H 8.870 8.870 8.952 -0.082 RESID 29 (P): HA 4.836 4.836 4.830 0.006 RESID 29 (P): CA 61.773 61.773 62.632 -0.859 RESID 29 (P): CB 31.173 31.173 32.402 -1.229 RESID 30 (T): N 115.177 115.177 120.653 -5.476 RESID 30 (T): HA 4.253 4.253 4.304 -0.051 RESID 30 (T): C 173.688 173.688 175.107 -1.419 RESID 30 (T): CA 61.324 61.324 64.295 -2.971 RESID 30 (T): CB 70.191 70.191 69.076 1.115 RESID 30 (T): H 7.978 7.978 8.836 -0.858 RESID 31 (S): N 116.822 116.822 115.354 1.468 RESID 31 (S): HA 4.702 4.702 4.733 -0.031 RESID 31 (S): C 175.079 175.079 174.383 0.696 RESID 31 (S): CA 57.057 57.057 57.096 -0.039 RESID 31 (S): CB 66.020 66.020 64.920 1.100 RESID 31 (S): H 8.451 8.451 7.866 0.585 RESID 32 (N): N 118.803 118.803 119.877 -1.074 RESID 32 (N): HA 4.385 4.385 4.567 -0.182 RESID 32 (N): C 175.705 175.705 176.094 -0.389 RESID 32 (N): CA 55.564 55.564 55.620 -0.056 RESID 32 (N): CB 37.637 37.637 38.194 -0.557 RESID 32 (N): H 8.802 8.802 8.823 -0.021 RESID 33 (A): N 118.571 118.571 122.531 -3.960 RESID 33 (A): HA 4.262 4.262 4.328 -0.066 RESID 33 (A): C 179.229 179.229 177.117 2.112 RESID 33 (A): CA 53.087 53.087 53.402 -0.315 RESID 33 (A): CB 19.563 19.563 19.139 0.424 RESID 33 (A): H 8.004 8.004 8.235 -0.231 RESID 34 (T): N 106.312 106.312 110.642 -4.330 RESID 34 (T): HA 4.581 4.581 4.286 0.295 RESID 34 (T): C 175.334 175.334 173.243 2.091 RESID 34 (T): CA 60.586 60.586 61.777 -1.191 RESID 34 (T): CB 70.195 70.195 69.641 0.554 RESID 34 (T): H 7.551 7.551 7.593 -0.042 RESID 35 (N): N 122.599 122.599 125.574 -2.975 RESID 35 (N): HA 4.528 4.528 4.490 0.038 RESID 35 (N): C 174.221 174.221 174.389 -0.168 RESID 35 (N): CA 52.790 52.790 54.294 -1.504 RESID 35 (N): CB 36.768 36.768 39.518 -2.750 RESID 35 (N): H 7.897 7.897 8.607 -0.710 RESID 36 (T): N 107.151 107.151 116.947 -9.796 RESID 36 (T): HA 4.979 4.979 4.493 0.486 RESID 36 (T): C 173.651 173.651 172.464 1.187 RESID 36 (T): CA 59.011 59.011 61.175 -2.163 RESID 36 (T): CB 72.745 72.745 71.236 1.509 RESID 36 (T): H 7.490 7.490 8.448 -0.958 RESID 37 (C): N 118.809 118.809 123.342 -4.533 RESID 37 (C): HA 4.095 4.095 4.559 -0.464 RESID 37 (C): C 173.688 173.688 173.125 0.563 RESID 37 (C): CA 55.634 55.634 58.466 -2.832 RESID 37 (C): CB 45.854 45.854 27.042 18.812 RESID 37 (C): H 8.632 8.632 8.292 0.340 RESID 38 (F): N 128.190 128.190 124.576 3.614 RESID 38 (F): HA 4.275 4.275 4.309 -0.034 RESID 38 (F): C 176.261 176.261 176.397 -0.136 RESID 38 (F): CA 59.067 59.067 57.864 1.202 RESID 38 (F): CB 36.576 36.576 37.497 -0.921 RESID 38 (F): H 9.018 9.018 8.856 0.162 RESID 39 (G): N 104.504 104.504 105.738 -1.234 RESID 39 (G): C 174.173 174.173 174.158 0.015 RESID 39 (G): CA 45.112 45.112 45.483 -0.372 RESID 39 (G): H 8.566 8.566 8.512 0.054 RESID 40 (S): N 116.201 116.201 115.497 0.704 RESID 40 (S): HA 4.529 4.529 4.622 -0.093 RESID 40 (S): C 173.873 173.873 173.246 0.627 RESID 40 (S): CA 57.436 57.436 57.225 0.211 RESID 40 (S): CB 63.718 63.718 64.372 -0.654 RESID 40 (S): H 7.533 7.533 7.832 -0.299 RESID 41 (K): N 127.456 127.456 127.806 -0.350 RESID 41 (K): HA 4.056 4.056 4.144 -0.088 RESID 41 (K): C 176.632 176.632 176.194 0.438 RESID 41 (K): CA 56.409 56.409 57.139 -0.730 RESID 41 (K): CB 32.169 32.169 32.363 -0.194 RESID 41 (K): H 8.768 8.768 8.477 0.290 RESID 42 (L): N 128.016 128.016 126.203 1.813 RESID 42 (L): HA 4.120 4.120 4.191 -0.071 RESID 42 (L): CA 52.010 52.010 51.676 0.334 RESID 42 (L): CB 40.680 40.680 40.129 0.551 RESID 42 (L): H 8.304 8.304 8.208 0.096 RESID 43 (P): HA 4.453 4.453 4.196 0.257 RESID 43 (P): CA 62.807 62.807 63.735 -0.928 RESID 43 (P): CB 29.625 29.625 31.598 -1.973 RESID 44 (Y): N 116.871 116.871 114.223 2.648 RESID 44 (Y): HA 4.689 4.689 4.821 -0.132 RESID 44 (Y): C 175.239 175.239 175.032 0.207 RESID 44 (Y): CA 53.718 53.718 54.920 -1.202 RESID 44 (Y): CB 38.637 38.637 40.383 -1.746 RESID 44 (Y): H 6.311 6.311 6.615 -0.304 RESID 45 (E): N 118.221 118.221 119.496 -1.275 RESID 45 (E): HA 4.138 4.138 4.495 -0.357 RESID 45 (E): C 176.282 176.282 174.889 1.393 RESID 45 (E): CA 57.502 57.502 56.004 1.498 RESID 45 (E): CB 31.105 31.105 30.734 0.371 RESID 45 (E): H 8.591 8.591 8.724 -0.133 RESID 46 (L): N 119.826 119.826 119.131 0.695 RESID 46 (L): HA 4.974 4.974 5.339 -0.365 RESID 46 (L): C 175.420 175.420 175.850 -0.430 RESID 46 (L): CA 53.202 53.202 53.295 -0.093 RESID 46 (L): CB 43.587 43.587 45.695 -2.108 RESID 46 (L): H 8.176 8.176 7.536 0.640 RESID 47 (S): N 111.561 111.561 112.894 -1.333 RESID 47 (S): HA 5.020 5.020 4.579 0.441 RESID 47 (S): C 173.833 173.833 172.063 1.770 RESID 47 (S): CA 53.006 53.006 56.821 -3.815 RESID 47 (S): CB 64.691 64.691 65.196 -0.505 RESID 47 (S): H 7.924 7.924 8.492 -0.568 RESID 48 (S): N 111.459 111.459 119.379 -7.920 RESID 48 (S): HA 4.841 4.841 4.793 0.048 RESID 48 (S): C 175.602 175.602 174.329 1.273 RESID 48 (S): CA 57.388 57.388 57.012 0.376 RESID 48 (S): CB 66.333 66.333 63.857 2.476 RESID 48 (S): H 8.628 8.628 8.764 -0.136 RESID 49 (L): N 128.995 128.995 130.434 -1.439 RESID 49 (L): HA 4.383 4.383 4.413 -0.030 RESID 49 (L): C 179.571 179.571 178.431 1.140 RESID 49 (L): CA 56.032 56.032 56.946 -0.913 RESID 49 (L): CB 41.904 41.904 41.371 0.533 RESID 49 (L): H 9.519 9.519 9.349 0.170 RESID 50 (D): N 115.013 115.013 119.853 -4.840 RESID 50 (D): HA 4.168 4.168 4.375 -0.207 RESID 50 (D): C 176.486 176.486 177.662 -1.176 RESID 50 (D): CA 58.352 58.352 56.583 1.769 RESID 50 (D): CB 41.259 41.259 40.596 0.663 RESID 50 (D): H 8.191 8.191 7.748 0.443 RESID 51 (L): N 118.298 118.298 118.201 0.097 RESID 51 (L): HA 4.329 4.329 4.176 0.153 RESID 51 (L): C 175.556 175.556 176.653 -1.097 RESID 51 (L): CA 54.483 54.483 56.497 -2.014 RESID 51 (L): CB 39.219 39.219 42.210 -2.991 RESID 51 (L): H 8.732 8.732 7.767 0.965 RESID 52 (T): N 106.427 106.427 108.325 -1.898 RESID 52 (T): HA 2.784 2.784 4.512 -1.728 RESID 52 (T): C 172.812 172.812 173.534 -0.722 RESID 52 (T): CA 58.759 58.759 60.537 -1.778 RESID 52 (T): CB 71.985 71.985 71.930 0.056 RESID 52 (T): H 7.574 7.574 7.426 0.148 RESID 53 (D): HA 4.398 4.398 4.667 -0.269 RESID 53 (D): CA 52.757 52.757 53.954 -1.197 RESID 53 (D): CB 40.737 40.737 41.049 -0.312 RESID 54 (F): N 117.929 117.929 116.645 1.284 RESID 54 (F): HA 4.498 4.498 4.519 -0.021 RESID 54 (F): C 176.169 176.169 176.479 -0.310 RESID 54 (F): CA 57.477 57.477 58.568 -1.091 RESID 54 (F): CB 39.270 39.270 39.298 -0.028 RESID 54 (F): H 7.575 7.575 7.341 0.234 RESID 55 (H): N 115.333 115.333 117.791 -2.458 RESID 55 (H): HA 4.585 4.585 4.764 -0.179 RESID 55 (H): C 175.080 175.080 174.545 0.535 RESID 55 (H): CA 56.439 56.439 56.398 0.042 RESID 55 (H): CB 31.104 31.104 31.399 -0.295 RESID 55 (H): H 9.230 9.230 9.093 0.137 RESID 56 (T): N 106.891 106.891 110.595 -3.704 RESID 56 (T): HA 4.528 4.528 4.304 0.224 RESID 56 (T): C 173.696 173.696 174.252 -0.556 RESID 56 (T): CA 58.725 58.725 60.829 -2.104 RESID 56 (T): CB 72.851 72.851 70.008 2.843 RESID 56 (T): H 7.343 7.343 7.315 0.028 RESID 57 (E): N 121.798 121.798 124.236 -2.438 RESID 57 (E): HA 3.611 3.611 3.957 -0.346 RESID 57 (E): C 178.417 178.417 178.018 0.399 RESID 57 (E): CA 59.380 59.380 59.934 -0.554 RESID 57 (E): CB 29.873 29.873 29.600 0.273 RESID 57 (E): H 8.841 8.841 8.792 0.049 RESID 58 (K): N 121.091 121.091 118.506 2.585 RESID 58 (K): HA 3.903 3.903 3.941 -0.038 RESID 58 (K): C 177.745 177.745 178.374 -0.629 RESID 58 (K): CA 59.470 59.470 59.336 0.134 RESID 58 (K): CB 32.130 32.130 31.904 0.226 RESID 58 (K): H 8.307 8.307 7.935 0.372 RESID 59 (E): N 117.790 117.790 119.923 -2.133 RESID 59 (E): HA 3.852 3.852 3.994 -0.142 RESID 59 (E): C 178.051 178.051 178.348 -0.297 RESID 59 (E): CA 59.094 59.094 58.854 0.240 RESID 59 (E): CB 30.468 30.468 29.540 0.929 RESID 59 (E): H 7.537 7.537 7.486 0.051 RESID 60 (L): N 118.763 118.763 121.355 -2.592 RESID 60 (L): HA 3.211 3.211 2.742 0.469 RESID 60 (L): C 178.070 178.070 178.247 -0.177 RESID 60 (L): CA 59.007 59.007 57.410 1.597 RESID 60 (L): CB 42.750 42.750 41.995 0.755 RESID 60 (L): H 7.321 7.321 7.247 0.074 RESID 61 (N): N 116.987 116.987 116.561 0.426 RESID 61 (N): HA 4.127 4.127 4.275 -0.148 RESID 61 (N): C 177.689 177.689 177.414 0.275 RESID 61 (N): CA 57.310 57.310 56.302 1.008 RESID 61 (N): CB 39.288 39.288 38.625 0.663 RESID 61 (N): H 8.335 8.335 8.112 0.223 RESID 62 (D): N 120.935 120.935 119.835 1.100 RESID 62 (D): HA 4.306 4.306 4.404 -0.098 RESID 62 (D): C 178.868 178.868 178.471 0.397 RESID 62 (D): CA 57.510 57.510 56.771 0.739 RESID 62 (D): CB 39.596 39.596 40.536 -0.940 RESID 62 (D): H 8.376 8.376 8.029 0.347 RESID 63 (K): N 119.626 119.626 120.513 -0.887 RESID 63 (K): HA 4.168 4.168 4.048 0.120 RESID 63 (K): C 179.458 179.458 178.573 0.885 RESID 63 (K): CA 55.698 55.698 59.036 -3.338 RESID 63 (K): CB 31.082 31.082 32.102 -1.020 RESID 63 (K): H 7.748 7.748 7.668 0.080 RESID 64 (L): N 120.255 120.255 119.374 0.881 RESID 64 (L): HA 3.688 3.688 4.019 -0.331 RESID 64 (L): C 178.732 178.732 178.912 -0.180 RESID 64 (L): CA 57.722 57.722 57.724 -0.002 RESID 64 (L): CB 41.236 41.236 41.068 0.168 RESID 64 (L): H 8.221 8.221 7.292 0.929 RESID 65 (N): N 113.630 113.630 117.925 -4.295 RESID 65 (N): HA 4.580 4.580 4.544 0.036 RESID 65 (N): C 178.394 178.394 177.943 0.451 RESID 65 (N): CA 55.628 55.628 56.477 -0.849 RESID 65 (N): CB 38.269 38.269 37.787 0.482 RESID 65 (N): H 7.482 7.482 8.120 -0.638 RESID 66 (D): N 120.683 120.683 119.360 1.323 RESID 66 (D): HA 4.482 4.482 4.448 0.034 RESID 66 (D): C 179.095 179.095 178.941 0.154 RESID 66 (D): CA 56.623 56.623 57.910 -1.287 RESID 66 (D): CB 39.883 39.883 41.162 -1.279 RESID 66 (D): H 7.834 7.834 8.190 -0.356 RESID 67 (Y): N 116.512 116.512 118.961 -2.449 RESID 67 (Y): HA 3.984 3.984 4.343 -0.359 RESID 67 (Y): C 176.554 176.554 177.168 -0.614 RESID 67 (Y): CA 62.142 62.142 60.050 2.092 RESID 67 (Y): CB 37.436 37.436 38.254 -0.818 RESID 67 (Y): H 8.132 8.132 7.469 0.663 RESID 68 (Y): N 118.786 118.786 120.123 -1.337 RESID 68 (Y): HA 3.632 3.632 3.205 0.427 RESID 68 (Y): C 177.915 177.915 177.747 0.168 RESID 68 (Y): CA 61.395 61.395 61.679 -0.284 RESID 68 (Y): CB 37.345 37.345 37.091 0.254 RESID 68 (Y): H 7.558 7.558 8.389 -0.831 RESID 69 (A): N 120.715 120.715 121.799 -1.084 RESID 69 (A): HA 3.935 3.935 3.840 0.095 RESID 69 (A): C 179.390 179.390 178.922 0.468 RESID 69 (A): CA 54.015 54.015 54.608 -0.593 RESID 69 (A): CB 18.529 18.529 18.043 0.486 RESID 69 (A): H 7.453 7.453 7.711 -0.258 RESID 70 (L): N 117.212 117.212 119.035 -1.823 RESID 70 (L): HA 3.765 3.765 3.851 -0.086 RESID 70 (L): C 177.280 177.280 178.034 -0.754 RESID 70 (L): CA 56.634 56.634 56.948 -0.314 RESID 70 (L): CB 41.045 41.045 41.615 -0.570 RESID 70 (L): H 7.764 7.764 8.054 -0.290 RESID 71 (K): N 118.756 118.756 118.912 -0.156 RESID 71 (K): HA 3.039 3.039 3.556 -0.517 RESID 71 (K): C 177.121 177.121 177.852 -0.731 RESID 71 (K): CA 58.865 58.865 58.735 0.130 RESID 71 (K): CB 31.247 31.247 31.091 0.155 RESID 71 (K): H 7.001 7.001 7.872 -0.871 RESID 72 (H): N 113.331 113.331 117.995 -4.664 RESID 72 (H): HA 4.304 4.304 4.249 0.055 RESID 72 (H): C 174.232 174.232 175.911 -1.679 RESID 72 (H): CA 57.245 57.245 57.739 -0.494 RESID 72 (H): CB 30.221 30.221 30.310 -0.089 RESID 72 (H): H 6.973 6.973 7.608 -0.635 RESID 73 (V): N 121.486 121.486 119.682 1.804 RESID 73 (V): HA 4.531 4.531 4.446 0.085 RESID 73 (V): CA 59.159 59.159 59.447 -0.288 RESID 73 (V): CB 30.604 30.604 32.833 -2.229 RESID 73 (V): H 7.821 7.821 7.932 -0.111 RESID 74 (P): HA 4.070 4.070 4.539 -0.469 RESID 74 (P): CA 66.637 66.637 65.447 1.190 RESID 74 (P): CB 32.212 32.212 32.260 -0.048 RESID 75 (K): N 116.832 116.832 119.670 -2.838 RESID 75 (K): HA 4.099 4.099 4.069 0.030 RESID 75 (K): C 180.048 180.048 177.440 2.608 RESID 75 (K): CA 59.398 59.398 58.956 0.442 RESID 75 (K): CB 31.296 31.296 30.967 0.329 RESID 75 (K): H 9.234 9.234 8.570 0.664 RESID 76 (C): N 116.333 116.333 116.758 -0.425 RESID 76 (C): HA 4.320 4.320 4.644 -0.324 RESID 76 (C): C 175.012 175.012 176.778 -1.766 RESID 76 (C): CA 58.297 58.297 59.948 -1.651 RESID 76 (C): CB 38.803 38.803 26.488 12.315 RESID 76 (C): H 7.496 7.496 8.114 -0.618 RESID 77 (W): N 119.987 119.987 123.242 -3.255 RESID 77 (W): HA 4.452 4.452 4.201 0.251 RESID 77 (W): C 177.462 177.462 177.822 -0.360 RESID 77 (W): CA 58.821 58.821 59.897 -1.076 RESID 77 (W): CB 30.425 30.425 29.223 1.202 RESID 77 (W): H 8.254 8.254 8.137 0.117 RESID 78 (A): N 116.093 116.093 119.608 -3.515 RESID 78 (A): HA 3.736 3.736 3.602 0.134 RESID 78 (A): C 178.845 178.845 179.241 -0.396 RESID 78 (A): CA 54.188 54.188 53.939 0.249 RESID 78 (A): CB 18.323 18.323 17.603 0.720 RESID 78 (A): H 7.968 7.968 8.049 -0.081 RESID 79 (A): N 116.351 116.351 120.281 -3.930 RESID 79 (A): HA 4.147 4.147 4.165 -0.018 RESID 79 (A): C 178.414 178.414 177.651 0.763 RESID 79 (A): CA 53.243 53.243 54.184 -0.942 RESID 79 (A): CB 19.832 19.832 18.903 0.929 RESID 79 (A): H 6.929 6.929 7.212 -0.283 RESID 80 (I): N 115.150 115.150 116.521 -1.371 RESID 80 (I): HA 4.218 4.218 4.329 -0.111 RESID 80 (I): C 176.350 176.350 176.026 0.324 RESID 80 (I): CA 62.069 62.069 59.542 2.527 RESID 80 (I): CB 39.375 39.375 38.965 0.410 RESID 80 (I): H 8.695 8.695 7.501 1.194 RESID 81 (Q): N 122.564 122.564 122.031 0.533 RESID 81 (Q): HA 3.332 3.332 4.018 -0.686 RESID 81 (Q): C 173.470 173.470 175.341 -1.871 RESID 81 (Q): CA 61.829 61.829 61.387 0.442 RESID 81 (Q): CB 25.973 25.973 27.086 -1.113 RESID 81 (Q): H 7.315 7.315 7.427 -0.112 RESID 82 (P): HA 4.076 4.076 4.317 -0.241 RESID 82 (P): CA 65.894 65.894 64.754 1.140 RESID 82 (P): CB 30.481 30.481 31.673 -1.192 RESID 83 (F): N 119.137 119.137 118.556 0.581 RESID 83 (F): HA 4.289 4.289 4.408 -0.119 RESID 83 (F): C 175.919 175.919 175.868 0.051 RESID 83 (F): CA 59.712 59.712 56.871 2.841 RESID 83 (F): CB 39.329 39.329 38.796 0.533 RESID 83 (F): H 6.892 6.892 7.875 -0.983 RESID 84 (L): N 116.693 116.693 119.874 -3.181 RESID 84 (L): HA 3.611 3.611 3.377 0.234 RESID 84 (L): C 180.297 180.297 177.531 2.766 RESID 84 (L): CA 57.952 57.952 57.495 0.458 RESID 84 (L): CB 41.645 41.645 40.985 0.660 RESID 84 (L): H 8.589 8.589 7.866 0.723 RESID 85 (C): N 115.085 115.085 114.563 0.522 RESID 85 (C): HA 4.127 4.127 4.296 -0.169 RESID 85 (C): C 175.556 175.556 176.232 -0.676 RESID 85 (C): CA 57.678 57.678 60.022 -2.344 RESID 85 (C): CB 39.396 39.396 27.195 12.201 RESID 85 (C): H 8.001 8.001 7.413 0.588 RESID 86 (A): N 121.743 121.743 121.933 -0.190 RESID 86 (A): HA 3.922 3.922 4.288 -0.366 RESID 86 (A): C 177.745 177.745 177.103 0.642 RESID 86 (A): CA 54.306 54.306 53.714 0.592 RESID 86 (A): CB 18.778 18.778 18.437 0.341 RESID 86 (A): H 7.671 7.671 7.616 0.055 RESID 87 (V): N 115.667 115.667 115.894 -0.227 RESID 87 (V): HA 3.735 3.735 3.518 0.217 RESID 87 (V): C 175.806 175.806 174.400 1.406 RESID 87 (V): CA 64.622 64.622 62.581 2.042 RESID 87 (V): CB 32.936 32.936 31.993 0.943 RESID 87 (V): H 7.460 7.460 7.133 0.327 RESID 88 (F): N 115.306 115.306 114.877 0.429 RESID 88 (F): HA 4.048 4.048 4.609 -0.561 RESID 88 (F): C 176.192 176.192 175.317 0.875 RESID 88 (F): CA 60.420 60.420 57.970 2.450 RESID 88 (F): CB 40.182 40.182 40.376 -0.194 RESID 88 (F): H 8.930 8.930 6.944 1.986 RESID 89 (K): N 115.470 115.470 119.215 -3.745 RESID 89 (K): HA 4.816 4.816 4.744 0.072 RESID 89 (K): C 184.176 184.176 173.930 10.246 RESID 89 (K): CA 53.428 53.428 53.496 -0.068 RESID 89 (K): CB 33.274 33.274 32.378 0.896 RESID 89 (K): H 7.802 7.802 7.583 0.219 RESID 90 (P): HA 4.250 4.250 4.263 -0.013 RESID 90 (P): CA 62.682 62.682 62.516 0.166 RESID 90 (P): CB 32.358 32.358 32.425 -0.067 RESID 91 (K): N 122.391 122.391 122.925 -0.534 RESID 91 (K): HA 3.039 3.039 2.856 0.183 RESID 91 (K): C 173.356 173.356 175.403 -2.047 RESID 91 (K): CA 58.027 58.027 56.347 1.680 RESID 91 (K): CB 31.285 31.285 31.925 -0.640 RESID 91 (K): H 8.537 8.537 8.137 0.400 RESID 92 (C): N 127.562 127.562 126.848 0.714 RESID 92 (C): HA 5.391 5.391 4.813 0.578 RESID 92 (C): C 171.655 171.655 173.598 -1.943 RESID 92 (C): CA 53.804 53.804 57.327 -3.523 RESID 92 (C): CB 41.219 41.219 26.997 14.223 RESID 92 (C): H 7.037 7.037 8.125 -1.088 RESID 93 (E): N 124.483 124.483 127.563 -3.080 RESID 93 (E): HA 4.492 4.492 4.691 -0.199 RESID 93 (E): C 173.371 173.371 174.760 -1.389 RESID 93 (E): CA 54.874 54.874 54.249 0.625 RESID 93 (E): CB 34.630 34.630 32.343 2.287 RESID 93 (E): H 9.401 9.401 7.904 1.497 RESID 94 (K): N 122.694 122.694 120.619 2.075 RESID 94 (K): HA 4.581 4.581 4.737 -0.156 RESID 94 (K): C 176.509 176.509 176.311 0.198 RESID 94 (K): CA 55.856 55.856 55.463 0.393 RESID 94 (K): CB 31.809 31.809 33.273 -1.464 RESID 94 (K): H 8.526 8.526 8.524 0.002 RESID 95 (I): N 128.382 128.382 126.479 1.903 RESID 95 (I): HA 4.049 4.049 4.183 -0.134 RESID 95 (I): C 176.337 176.337 176.186 0.151 RESID 95 (I): CA 60.847 60.847 60.193 0.654 RESID 95 (I): CB 39.625 39.625 38.102 1.523 RESID 95 (I): H 9.001 9.001 8.431 0.570 RESID 96 (N): N 127.596 127.596 127.581 0.015 RESID 96 (N): HA 4.212 4.212 4.416 -0.204 RESID 96 (N): C 175.496 175.496 175.095 0.401 RESID 96 (N): CA 53.970 53.970 53.573 0.397 RESID 96 (N): CB 37.238 37.238 38.035 -0.797 RESID 96 (N): H 9.474 9.474 9.353 0.121 RESID 97 (G): N 101.656 101.656 102.821 -1.165 RESID 97 (G): C 173.651 173.651 173.669 -0.018 RESID 97 (G): CA 45.167 45.167 44.885 0.283 RESID 97 (G): H 8.476 8.476 8.307 0.169 RESID 98 (E): N 120.042 120.042 121.000 -0.958 RESID 98 (E): HA 4.587 4.587 4.530 0.057 RESID 98 (E): C 174.422 174.422 174.979 -0.557 RESID 98 (E): CA 54.294 54.294 54.394 -0.100 RESID 98 (E): CB 32.934 32.934 31.797 1.137 RESID 98 (E): H 7.591 7.591 7.590 0.001 RESID 99 (D): N 126.603 126.603 124.863 1.740 RESID 99 (D): HA 4.340 4.340 4.402 -0.062 RESID 99 (D): C 176.214 176.214 175.838 0.376 RESID 99 (D): CA 55.408 55.408 54.706 0.702 RESID 99 (D): CB 41.629 41.629 40.200 1.429 RESID 99 (D): H 8.489 8.489 8.734 -0.245 RESID 100 (M): N 121.977 121.977 120.932 1.045 RESID 100 (M): HA 4.911 4.911 5.400 -0.489 RESID 100 (M): C 172.900 172.900 175.273 -2.373 RESID 100 (M): CA 53.649 53.649 53.811 -0.162 RESID 100 (M): CB 35.529 35.529 37.296 -1.767 RESID 100 (M): H 8.853 8.853 8.752 0.101 RESID 101 (V): N 119.963 119.963 111.048 8.915 RESID 101 (V): HA 4.814 4.814 4.472 0.342 RESID 101 (V): C 172.991 172.991 173.622 -0.631 RESID 101 (V): CA 58.203 58.203 59.670 -1.468 RESID 101 (V): CB 34.629 34.629 35.096 -0.467 RESID 101 (V): H 8.964 8.964 7.960 1.004 RESID 102 (Y): N 125.849 125.849 121.692 4.157 RESID 102 (Y): HA 4.444 4.444 4.813 -0.369 RESID 102 (Y): C 176.464 176.464 175.121 1.343 RESID 102 (Y): CA 57.549 57.549 57.687 -0.138 RESID 102 (Y): CB 38.274 38.274 40.350 -2.076 RESID 102 (Y): H 8.137 8.137 7.816 0.321 RESID 103 (L): N 123.151 123.151 123.700 -0.549 RESID 103 (L): HA 4.683 4.683 4.778 -0.095 RESID 103 (L): CA 52.426 52.426 51.984 0.442 RESID 103 (L): CB 42.038 42.038 43.581 -1.543 RESID 103 (L): H 8.308 8.308 8.149 0.159 RESID 104 (P): HA 4.678 4.678 4.456 0.222 RESID 104 (P): CA 61.704 61.704 62.681 -0.977 RESID 104 (P): CB 32.020 32.020 32.370 -0.350 RESID 105 (S): N 113.955 113.955 116.944 -2.989 RESID 105 (S): HA 4.632 4.632 4.703 -0.071 RESID 105 (S): C 175.473 175.473 175.825 -0.352 RESID 105 (S): CA 56.324 56.324 56.413 -0.089 RESID 105 (S): CB 65.193 65.193 65.928 -0.735 RESID 105 (S): H 7.668 7.668 8.570 -0.902 RESID 106 (Y): N 122.582 122.582 120.020 2.562 RESID 106 (Y): HA 3.724 3.724 4.205 -0.481 RESID 106 (Y): C 178.116 178.116 177.549 0.567 RESID 106 (Y): CA 62.057 62.057 60.029 2.028 RESID 106 (Y): CB 37.925 37.925 37.464 0.461 RESID 106 (Y): H 8.492 8.492 9.102 -0.610 RESID 107 (E): N 118.362 118.362 119.239 -0.877 RESID 107 (E): HA 3.846 3.846 3.390 0.456 RESID 107 (E): C 177.421 177.421 178.732 -1.311 RESID 107 (E): CA 58.867 58.867 59.447 -0.580 RESID 107 (E): CB 28.969 28.969 28.679 0.290 RESID 107 (E): H 8.503 8.503 8.191 0.312 RESID 108 (M): N 116.221 116.221 118.381 -2.160 RESID 108 (M): HA 3.708 3.708 3.997 -0.289 RESID 108 (M): C 176.804 176.804 178.231 -1.427 RESID 108 (M): CA 58.648 58.648 58.381 0.267 RESID 108 (M): CB 33.058 33.058 32.291 0.767 RESID 108 (M): H 7.409 7.409 7.535 -0.126 RESID 109 (C): N 114.131 114.131 116.503 -2.372 RESID 109 (C): HA 3.857 3.857 3.912 -0.055 RESID 109 (C): C 178.047 178.047 177.383 0.664 RESID 109 (C): CA 58.737 58.737 60.608 -1.871 RESID 109 (C): CB 35.006 35.006 25.951 9.055 RESID 109 (C): H 6.817 6.817 7.545 -0.728 RESID 110 (R): N 124.629 124.629 121.414 3.215 RESID 110 (R): HA 3.376 3.376 4.028 -0.652 RESID 110 (R): C 179.435 179.435 177.963 1.472 RESID 110 (R): CA 59.641 59.641 59.040 0.601 RESID 110 (R): CB 29.273 29.273 29.616 -0.343 RESID 110 (R): H 8.885 8.885 7.876 1.009 RESID 111 (I): N 113.379 113.379 117.871 -4.492 RESID 111 (I): HA 3.796 3.796 3.746 0.050 RESID 111 (I): C 175.624 175.624 176.547 -0.923 RESID 111 (I): CA 63.811 63.811 63.709 0.102 RESID 111 (I): CB 38.229 38.229 37.786 0.443 RESID 111 (I): H 7.422 7.422 7.970 -0.548 RESID 112 (T): N 109.403 109.403 111.703 -2.300 RESID 112 (T): HA 3.889 3.889 4.256 -0.367 RESID 112 (T): C 175.798 175.798 175.896 -0.098 RESID 112 (T): CA 62.856 62.856 64.162 -1.306 RESID 112 (T): CB 70.168 70.168 68.772 1.396 RESID 112 (T): H 7.574 7.574 7.308 0.266 RESID 113 (M): N 119.638 119.638 121.223 -1.585 RESID 113 (M): HA 3.541 3.541 4.373 -0.832 RESID 113 (M): C 177.174 177.174 177.449 -0.275 RESID 113 (M): CA 60.235 60.235 59.241 0.994 RESID 113 (M): CB 32.338 32.338 32.514 -0.176 RESID 113 (M): H 7.152 7.152 7.852 -0.700 RESID 114 (E): N 117.224 117.224 118.046 -0.822 RESID 114 (E): HA 4.114 4.114 4.186 -0.072 RESID 114 (E): CA 60.422 60.422 60.038 0.384 RESID 114 (E): CB 26.103 26.103 28.764 -2.661 RESID 114 (E): H 8.580 8.580 7.678 0.902 RESID 115 (P): HA 4.304 4.304 4.384 -0.080 RESID 115 (P): CA 65.128 65.128 64.090 1.038 RESID 115 (P): CB 31.141 31.141 32.043 -0.902 RESID 116 (C): N 111.879 111.879 120.011 -8.132 RESID 116 (C): HA 4.679 4.679 4.812 -0.133 RESID 116 (C): C 174.808 174.808 175.167 -0.359 RESID 116 (C): CA 54.060 54.060 58.024 -3.964 RESID 116 (C): CB 42.879 42.879 27.240 15.639 RESID 116 (C): H 7.208 7.208 8.285 -1.077 RESID 117 (R): N 123.750 123.750 124.854 -1.104 RESID 117 (R): HA 3.161 3.161 4.215 -1.054 RESID 117 (R): C 178.210 178.210 176.782 1.428 RESID 117 (R): CA 59.743 59.743 58.484 1.259 RESID 117 (R): CB 29.486 29.486 30.434 -0.948 RESID 117 (R): H 7.436 7.436 8.670 -1.234 RESID 118 (I): N 116.384 116.384 118.845 -2.461 RESID 118 (I): HA 4.000 4.000 3.702 0.298 RESID 118 (I): C 176.577 176.577 176.121 0.456 RESID 118 (I): CA 63.166 63.166 62.751 0.415 RESID 118 (I): CB 37.781 37.781 36.395 1.387 RESID 118 (I): H 8.130 8.130 8.007 0.123 RESID 119 (L): N 119.738 119.738 119.011 0.727 RESID 119 (L): HA 4.540 4.540 4.302 0.238 RESID 119 (L): C 178.346 178.346 177.399 0.947 RESID 119 (L): CA 54.697 54.697 53.062 1.635 RESID 119 (L): CB 42.872 42.872 39.815 3.057 RESID 119 (L): H 7.771 7.771 7.335 0.436 RESID 120 (Y): N 121.945 121.945 117.574 4.371 RESID 120 (Y): HA 4.125 4.125 4.184 -0.059 RESID 120 (Y): C 176.169 176.169 176.295 -0.126 RESID 120 (Y): CA 59.682 59.682 59.365 0.317 RESID 120 (Y): CB 37.180 37.180 37.997 -0.817 RESID 120 (Y): H 7.886 7.886 7.477 0.409 RESID 121 (N): N 115.992 115.992 110.078 5.914 RESID 121 (N): HA 4.885 4.885 4.897 -0.012 RESID 121 (N): C 175.612 175.612 174.658 0.954 RESID 121 (N): CA 52.670 52.670 53.288 -0.618 RESID 121 (N): CB 38.058 38.058 38.940 -0.882 RESID 121 (N): H 8.228 8.228 8.138 0.090 RESID 122 (T): N 109.094 109.094 118.685 -9.591 RESID 122 (T): HA 4.682 4.682 4.373 0.309 RESID 122 (T): C 175.844 175.844 174.725 1.119 RESID 122 (T): CA 61.815 61.815 64.285 -2.470 RESID 122 (T): CB 72.484 72.484 69.497 2.987 RESID 122 (T): H 7.649 7.649 8.091 -0.442 RESID 123 (T): N 112.067 112.067 119.822 -7.755 RESID 123 (T): HA 4.026 4.026 4.134 -0.108 RESID 123 (T): C 175.033 175.033 173.653 1.380 RESID 123 (T): CA 63.174 63.174 63.414 -0.240 RESID 123 (T): CB 68.529 68.529 68.532 -0.003 RESID 123 (T): H 8.261 8.261 8.415 -0.154 RESID 124 (F): N 118.139 118.139 127.294 -9.155 RESID 124 (F): HA 4.153 4.153 4.452 -0.299 RESID 124 (F): C 175.398 175.398 175.217 0.181 RESID 124 (F): CA 59.890 59.890 58.884 1.006 RESID 124 (F): CB 39.668 39.668 40.235 -0.567 RESID 124 (F): H 7.764 7.764 8.432 -0.668 RESID 125 (F): N 118.447 118.447 118.528 -0.081 RESID 125 (F): HA 4.662 4.662 5.203 -0.541 RESID 125 (F): CA 56.245 56.245 54.745 1.500 RESID 125 (F): CB 38.810 38.810 39.478 -0.668 RESID 125 (F): H 7.670 7.670 8.009 -0.339 RESID 126 (P): HA 4.398 4.398 4.783 -0.385 RESID 126 (P): CA 62.432 62.432 62.602 -0.170 RESID 126 (P): CB 32.670 32.670 32.912 -0.242 RESID 127 (K): N 118.753 118.753 119.243 -0.490 RESID 127 (K): HA 3.580 3.580 4.097 -0.517 RESID 127 (K): C 177.977 177.977 178.371 -0.394 RESID 127 (K): CA 60.279 60.279 58.817 1.462 RESID 127 (K): CB 31.599 31.599 31.306 0.293 RESID 127 (K): H 8.565 8.565 8.812 -0.247 RESID 128 (F): N 110.638 110.638 119.105 -8.467 RESID 128 (F): HA 4.481 4.481 4.378 0.103 RESID 128 (F): C 173.946 173.946 175.836 -1.890 RESID 128 (F): CA 57.841 57.841 60.157 -2.316 RESID 128 (F): CB 36.807 36.807 39.082 -2.275 RESID 128 (F): H 6.795 6.795 7.944 -1.149 RESID 129 (L): N 119.653 119.653 121.026 -1.373 RESID 129 (L): HA 4.710 4.710 4.157 0.553 RESID 129 (L): C 175.398 175.398 175.686 -0.288 RESID 129 (L): CA 53.169 53.169 53.710 -0.541 RESID 129 (L): CB 44.901 44.901 40.762 4.139 RESID 129 (L): H 7.204 7.204 7.938 -0.734 RESID 130 (R): N 116.807 116.807 123.491 -6.684 RESID 130 (R): HA 4.328 4.328 4.490 -0.162 RESID 130 (R): C 177.099 177.099 175.031 2.068 RESID 130 (R): CA 55.250 55.250 55.191 0.059 RESID 130 (R): CB 30.355 30.355 28.758 1.597 RESID 130 (R): H 7.090 7.090 8.067 -0.977 RESID 131 (C): N 117.271 117.271 120.175 -2.904 RESID 131 (C): HA 4.588 4.588 4.730 -0.142 RESID 131 (C): C 175.022 175.022 173.245 1.777 RESID 131 (C): CA 54.449 54.449 56.553 -2.104 RESID 131 (C): CB 34.958 34.958 30.825 4.133 RESID 131 (C): H 8.210 8.210 8.046 0.164 RESID 132 (N): N 120.232 120.232 121.488 -1.256 RESID 132 (N): HA 4.811 4.811 4.604 0.207 RESID 132 (N): C 175.080 175.080 175.190 -0.110 RESID 132 (N): CA 53.188 53.188 53.250 -0.062 RESID 132 (N): CB 40.003 40.003 39.015 0.988 RESID 132 (N): H 7.801 7.801 8.473 -0.672 RESID 133 (E): N 123.435 123.435 122.966 0.469 RESID 133 (E): HA 4.225 4.225 4.345 -0.120 RESID 133 (E): C 176.447 176.447 177.194 -0.747 RESID 133 (E): CA 57.928 57.928 57.246 0.682 RESID 133 (E): CB 29.822 29.822 30.661 -0.839 RESID 133 (E): H 9.086 9.086 8.705 0.381 RESID 134 (T): N 113.403 113.403 115.491 -2.088 RESID 134 (T): HA 3.964 3.964 4.192 -0.228 RESID 134 (T): C 174.853 174.853 175.699 -0.846 RESID 134 (T): CA 63.694 63.694 63.901 -0.207 RESID 134 (T): CB 68.841 68.841 68.981 -0.140 RESID 134 (T): H 8.067 8.067 8.235 -0.168 RESID 135 (L): N 121.377 121.377 118.015 3.362 RESID 135 (L): HA 3.964 3.964 4.555 -0.591 RESID 135 (L): C 176.215 176.215 175.692 0.523 RESID 135 (L): CA 55.656 55.656 54.987 0.669 RESID 135 (L): CB 42.291 42.291 42.599 -0.308 RESID 135 (L): H 7.448 7.448 7.537 -0.089 RESID 136 (F): N 117.704 117.704 118.987 -1.283 RESID 136 (F): HA 5.202 5.202 4.930 0.272 RESID 136 (F): C 179.412 179.412 174.710 4.702 RESID 136 (F): CA 53.495 53.495 54.805 -1.310 RESID 136 (F): CB 39.248 39.248 38.312 0.936 RESID 136 (F): H 7.542 7.542 8.509 -0.967 RESID 137 (P): HA 4.528 4.528 4.275 0.253 RESID 137 (P): CA 62.949 62.949 64.594 -1.645 RESID 137 (P): CB 32.242 32.242 31.981 0.261 RESID 138 (T): N 114.025 114.025 112.092 1.933 RESID 138 (T): HA 4.324 4.324 3.748 0.576 RESID 138 (T): C 174.175 174.175 174.504 -0.329 RESID 138 (T): CA 61.863 61.863 63.799 -1.936 RESID 138 (T): CB 69.742 69.742 68.617 1.125 RESID 138 (T): H 8.452 8.452 8.159 0.293 N HA C CA CB H RESID 14 (L): 1.512 -0.222 2.553 -0.245 -4.072 -0.315 RESID 15 (V): 1.658 -0.230 1.682 1.807 -0.392 -0.352 RESID 16 (P): ----- -0.177 ----- 0.008 1.868 ----- RESID 17 (R): -0.596 -0.346 -0.344 -0.018 -2.101 0.609 RESID 18 (G): 1.087 ----- -0.307 0.010 ----- -0.017 RESID 19 (S): ----- -0.087 ----- 0.791 -1.749 ----- RESID 20 (H): -2.553 0.021 -0.674 -0.315 4.221 -0.189 RESID 21 (M): 0.731 0.264 0.087 -3.503 -1.564 0.631 RESID 22 (V): -2.248 0.207 0.629 -1.618 1.105 0.234 RESID 23 (R): -4.257 -0.092 -0.594 -0.559 1.220 0.492 RESID 24 (R): 0.316 0.233 0.546 0.928 1.349 -0.189 RESID 25 (A): 2.339 -0.121 -1.743 1.055 1.402 0.318 RESID 26 (R): -2.680 0.553 2.471 -1.983 0.374 -0.355 RESID 27 (C): 7.915 0.845 1.962 -6.170 8.850 1.474 RESID 28 (Y): -3.744 -0.105 ----- 0.803 1.026 -0.082 RESID 29 (P): ----- 0.006 ----- -0.859 -1.229 ----- RESID 30 (T): -5.476 -0.051 -1.419 -2.971 1.115 -0.858 RESID 31 (S): 1.468 -0.031 0.696 -0.039 1.100 0.585 RESID 32 (N): -1.074 -0.182 -0.389 -0.056 -0.557 -0.021 RESID 33 (A): -3.960 -0.066 2.112 -0.315 0.424 -0.231 RESID 34 (T): -4.330 0.295 2.091 -1.191 0.554 -0.042 RESID 35 (N): -2.975 0.038 -0.168 -1.504 -2.750 -0.710 RESID 36 (T): -9.796 0.486 1.187 -2.163 1.509 -0.958 RESID 37 (C): -4.533 -0.464 0.563 -2.832 18.812 0.340 RESID 38 (F): 3.614 -0.034 -0.136 1.202 -0.921 0.162 RESID 39 (G): -1.234 ----- 0.015 -0.372 ----- 0.054 RESID 40 (S): 0.704 -0.093 0.627 0.211 -0.654 -0.299 RESID 41 (K): -0.350 -0.088 0.438 -0.730 -0.194 0.290 RESID 42 (L): 1.813 -0.071 ----- 0.334 0.551 0.096 RESID 43 (P): ----- 0.257 ----- -0.928 -1.973 ----- RESID 44 (Y): 2.648 -0.132 0.207 -1.202 -1.746 -0.304 RESID 45 (E): -1.275 -0.357 1.393 1.498 0.371 -0.133 RESID 46 (L): 0.695 -0.365 -0.430 -0.093 -2.108 0.640 RESID 47 (S): -1.333 0.441 1.770 -3.815 -0.505 -0.568 RESID 48 (S): -7.920 0.048 1.273 0.376 2.476 -0.136 RESID 49 (L): -1.439 -0.030 1.140 -0.913 0.533 0.170 RESID 50 (D): -4.840 -0.207 -1.176 1.769 0.663 0.443 RESID 51 (L): 0.097 0.153 -1.097 -2.014 -2.991 0.965 RESID 52 (T): -1.898 -1.728 -0.722 -1.778 0.056 0.148 RESID 53 (D): ----- -0.269 ----- -1.197 -0.312 ----- RESID 54 (F): 1.284 -0.021 -0.310 -1.091 -0.028 0.234 RESID 55 (H): -2.458 -0.179 0.535 0.042 -0.295 0.137 RESID 56 (T): -3.704 0.224 -0.556 -2.104 2.843 0.028 RESID 57 (E): -2.438 -0.346 0.399 -0.554 0.273 0.049 RESID 58 (K): 2.585 -0.038 -0.629 0.134 0.226 0.372 RESID 59 (E): -2.133 -0.142 -0.297 0.240 0.929 0.051 RESID 60 (L): -2.592 0.469 -0.177 1.597 0.755 0.074 RESID 61 (N): 0.426 -0.148 0.275 1.008 0.663 0.223 RESID 62 (D): 1.100 -0.098 0.397 0.739 -0.940 0.347 RESID 63 (K): -0.887 0.120 0.885 -3.338 -1.020 0.080 RESID 64 (L): 0.881 -0.331 -0.180 -0.002 0.168 0.929 RESID 65 (N): -4.295 0.036 0.451 -0.849 0.482 -0.638 RESID 66 (D): 1.323 0.034 0.154 -1.287 -1.279 -0.356 RESID 67 (Y): -2.449 -0.359 -0.614 2.092 -0.818 0.663 RESID 68 (Y): -1.337 0.427 0.168 -0.284 0.254 -0.831 RESID 69 (A): -1.084 0.095 0.468 -0.593 0.486 -0.258 RESID 70 (L): -1.823 -0.086 -0.754 -0.314 -0.570 -0.290 RESID 71 (K): -0.156 -0.517 -0.731 0.130 0.155 -0.871 RESID 72 (H): -4.664 0.055 -1.679 -0.494 -0.089 -0.635 RESID 73 (V): 1.804 0.085 ----- -0.288 -2.229 -0.111 RESID 74 (P): ----- -0.469 ----- 1.190 -0.048 ----- RESID 75 (K): -2.838 0.030 2.608 0.442 0.329 0.664 RESID 76 (C): -0.425 -0.324 -1.766 -1.651 12.315 -0.618 RESID 77 (W): -3.255 0.251 -0.360 -1.076 1.202 0.117 RESID 78 (A): -3.515 0.134 -0.396 0.249 0.720 -0.081 RESID 79 (A): -3.930 -0.018 0.763 -0.942 0.929 -0.283 RESID 80 (I): -1.371 -0.111 0.324 2.527 0.410 1.194 RESID 81 (Q): 0.533 -0.686 -1.871 0.442 -1.113 -0.112 RESID 82 (P): ----- -0.241 ----- 1.140 -1.192 ----- RESID 83 (F): 0.581 -0.119 0.051 2.841 0.533 -0.983 RESID 84 (L): -3.181 0.234 2.766 0.458 0.660 0.723 RESID 85 (C): 0.522 -0.169 -0.676 -2.344 12.201 0.588 RESID 86 (A): -0.190 -0.366 0.642 0.592 0.341 0.055 RESID 87 (V): -0.227 0.217 1.406 2.042 0.943 0.327 RESID 88 (F): 0.429 -0.561 0.875 2.450 -0.194 1.986 RESID 89 (K): -3.745 0.072 10.246 -0.068 0.896 0.219 RESID 90 (P): ----- -0.013 ----- 0.166 -0.067 ----- RESID 91 (K): -0.534 0.183 -2.047 1.680 -0.640 0.400 RESID 92 (C): 0.714 0.578 -1.943 -3.523 14.223 -1.088 RESID 93 (E): -3.080 -0.199 -1.389 0.625 2.287 1.497 RESID 94 (K): 2.075 -0.156 0.198 0.393 -1.464 0.002 RESID 95 (I): 1.903 -0.134 0.151 0.654 1.523 0.570 RESID 96 (N): 0.015 -0.204 0.401 0.397 -0.797 0.121 RESID 97 (G): -1.165 ----- -0.018 0.283 ----- 0.169 RESID 98 (E): -0.958 0.057 -0.557 -0.100 1.137 0.001 RESID 99 (D): 1.740 -0.062 0.376 0.702 1.429 -0.245 RESID 100 (M): 1.045 -0.489 -2.373 -0.162 -1.767 0.101 RESID 101 (V): 8.915 0.342 -0.631 -1.468 -0.467 1.004 RESID 102 (Y): 4.157 -0.369 1.343 -0.138 -2.076 0.321 RESID 103 (L): -0.549 -0.095 ----- 0.442 -1.543 0.159 RESID 104 (P): ----- 0.222 ----- -0.977 -0.350 ----- RESID 105 (S): -2.989 -0.071 -0.352 -0.089 -0.735 -0.902 RESID 106 (Y): 2.562 -0.481 0.567 2.028 0.461 -0.610 RESID 107 (E): -0.877 0.456 -1.311 -0.580 0.290 0.312 RESID 108 (M): -2.160 -0.289 -1.427 0.267 0.767 -0.126 RESID 109 (C): -2.372 -0.055 0.664 -1.871 9.055 -0.728 RESID 110 (R): 3.215 -0.652 1.472 0.601 -0.343 1.009 RESID 111 (I): -4.492 0.050 -0.923 0.102 0.443 -0.548 RESID 112 (T): -2.300 -0.367 -0.098 -1.306 1.396 0.266 RESID 113 (M): -1.585 -0.832 -0.275 0.994 -0.176 -0.700 RESID 114 (E): -0.822 -0.072 ----- 0.384 -2.661 0.902 RESID 115 (P): ----- -0.080 ----- 1.038 -0.902 ----- RESID 116 (C): -8.132 -0.133 -0.359 -3.964 15.639 -1.077 RESID 117 (R): -1.104 -1.054 1.428 1.259 -0.948 -1.234 RESID 118 (I): -2.461 0.298 0.456 0.415 1.387 0.123 RESID 119 (L): 0.727 0.238 0.947 1.635 3.057 0.436 RESID 120 (Y): 4.371 -0.059 -0.126 0.317 -0.817 0.409 RESID 121 (N): 5.914 -0.012 0.954 -0.618 -0.882 0.090 RESID 122 (T): -9.591 0.309 1.119 -2.470 2.987 -0.442 RESID 123 (T): -7.755 -0.108 1.380 -0.240 -0.003 -0.154 RESID 124 (F): -9.155 -0.299 0.181 1.006 -0.567 -0.668 RESID 125 (F): -0.081 -0.541 ----- 1.500 -0.668 -0.339 RESID 126 (P): ----- -0.385 ----- -0.170 -0.242 ----- RESID 127 (K): -0.490 -0.517 -0.394 1.462 0.293 -0.247 RESID 128 (F): -8.467 0.103 -1.890 -2.316 -2.275 -1.149 RESID 129 (L): -1.373 0.553 -0.288 -0.541 4.139 -0.734 RESID 130 (R): -6.684 -0.162 2.068 0.059 1.597 -0.977 RESID 131 (C): -2.904 -0.142 1.777 -2.104 4.133 0.164 RESID 132 (N): -1.256 0.207 -0.110 -0.062 0.988 -0.672 RESID 133 (E): 0.469 -0.120 -0.747 0.682 -0.839 0.381 RESID 134 (T): -2.088 -0.228 -0.846 -0.207 -0.140 -0.168 RESID 135 (L): 3.362 -0.591 0.523 0.669 -0.308 -0.089 RESID 136 (F): -1.283 0.272 4.702 -1.310 0.936 -0.967 RESID 137 (P): ----- 0.253 ----- -1.645 0.261 ----- RESID 138 (T): 1.933 0.576 -0.329 -1.936 1.125 0.293 DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 114 Average Difference: 1.097 +/- 3.240 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 130 Average Difference: 0.063 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.543 ppm Count: 108 Average Difference: -0.279 +/- 1.524 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 126 Average Difference: 0.269 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 3.501 ppm Count: 122 Average Difference: -0.824 +/- 3.416 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 114 Average Difference: -0.003 +/- 0.593 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 110.922 -0.522 RESID 13 (G): C 173.560 173.560 172.659 0.901 RESID 13 (G): CA 45.111 45.111 45.433 -0.322 RESID 13 (G): H 8.335 8.335 8.347 -0.012 RESID 14 (L): N 121.222 121.222 123.570 -2.348 RESID 14 (L): HA 4.378 4.378 4.825 -0.447 RESID 14 (L): C 177.119 177.119 175.305 1.814 RESID 14 (L): CA 54.838 54.838 54.059 0.779 RESID 14 (L): CB 42.429 42.429 44.292 -1.863 RESID 14 (L): H 7.915 7.915 8.126 -0.211 RESID 15 (V): N 123.222 123.222 119.946 3.276 RESID 15 (V): HA 4.335 4.335 4.587 -0.252 RESID 15 (V): C 175.602 175.602 173.924 1.678 RESID 15 (V): CA 59.375 59.375 58.021 1.354 RESID 15 (V): CB 33.197 33.197 35.574 -2.377 RESID 15 (V): H 8.297 8.297 8.197 0.100 RESID 16 (P): HA 4.379 4.379 4.681 -0.302 RESID 16 (P): CA 62.925 62.925 63.285 -0.360 RESID 16 (P): CB 32.043 32.043 30.762 1.281 RESID 17 (R): N 122.742 122.742 121.710 1.032 RESID 17 (R): HA 4.219 4.219 4.651 -0.432 RESID 17 (R): C 176.586 176.586 176.850 -0.264 RESID 17 (R): CA 55.479 55.479 56.434 -0.955 RESID 17 (R): CB 30.889 30.889 32.002 -1.113 RESID 17 (R): H 8.469 8.469 8.665 -0.196 RESID 18 (G): N 111.993 111.993 108.082 3.911 RESID 18 (G): C 174.453 174.453 173.543 0.910 RESID 18 (G): CA 45.670 45.670 46.166 -0.496 RESID 18 (G): H 8.538 8.538 8.775 -0.237 RESID 19 (S): HA 4.318 4.318 4.435 -0.117 RESID 19 (S): CA 58.480 58.480 56.941 1.539 RESID 19 (S): CB 63.535 63.535 65.171 -1.637 RESID 20 (H): N 120.039 120.039 120.816 -0.777 RESID 20 (H): HA 4.678 4.678 4.594 0.084 RESID 20 (H): C 174.263 174.263 174.505 -0.242 RESID 20 (H): CA 55.889 55.889 56.240 -0.351 RESID 20 (H): CB 32.027 32.027 26.969 5.058 RESID 20 (H): H 8.344 8.344 8.525 -0.181 RESID 21 (M): N 120.453 120.453 120.471 -0.018 RESID 21 (M): HA 4.676 4.676 4.654 0.022 RESID 21 (M): C 174.808 174.808 174.592 0.216 RESID 21 (M): CA 54.232 54.232 56.285 -2.053 RESID 21 (M): CB 32.377 32.377 34.517 -2.140 RESID 21 (M): H 8.587 8.587 8.323 0.264 RESID 22 (V): N 112.794 112.794 117.102 -4.308 RESID 22 (V): HA 5.297 5.297 5.067 0.230 RESID 22 (V): C 175.218 175.218 174.485 0.733 RESID 22 (V): CA 57.885 57.885 60.313 -2.428 RESID 22 (V): CB 35.895 35.895 35.270 0.625 RESID 22 (V): H 7.805 7.805 7.603 0.202 RESID 23 (R): N 117.854 117.854 121.716 -3.862 RESID 23 (R): HA 4.578 4.578 4.714 -0.136 RESID 23 (R): C 174.128 174.128 174.419 -0.291 RESID 23 (R): CA 54.192 54.192 54.362 -0.170 RESID 23 (R): CB 34.757 34.757 33.824 0.933 RESID 23 (R): H 8.430 8.430 7.839 0.591 RESID 24 (R): N 124.928 124.928 120.178 4.750 RESID 24 (R): HA 4.619 4.619 4.433 0.186 RESID 24 (R): C 176.265 176.265 175.474 0.791 RESID 24 (R): CA 57.824 57.824 55.454 2.370 RESID 24 (R): CB 29.913 29.913 28.572 1.341 RESID 24 (R): H 8.569 8.569 8.525 0.044 RESID 25 (A): N 127.390 127.390 123.271 4.119 RESID 25 (A): HA 4.379 4.379 4.334 0.045 RESID 25 (A): C 174.173 174.173 177.179 -3.006 RESID 25 (A): CA 51.382 51.382 51.646 -0.264 RESID 25 (A): CB 23.050 23.050 20.480 2.570 RESID 25 (A): H 8.082 8.082 7.561 0.521 RESID 26 (R): N 116.820 116.820 120.116 -3.296 RESID 26 (R): HA 4.692 4.692 4.177 0.515 RESID 26 (R): C 177.847 177.847 175.380 2.467 RESID 26 (R): CA 55.271 55.271 57.228 -1.957 RESID 26 (R): CB 31.215 31.215 31.084 0.131 RESID 26 (R): H 8.133 8.133 8.426 -0.293 RESID 27 (C): N 126.567 126.567 117.892 8.675 RESID 27 (C): HA 5.732 5.732 4.980 0.752 RESID 27 (C): C 175.288 175.288 173.234 2.054 RESID 27 (C): CA 51.785 51.785 57.943 -6.158 RESID 27 (C): CB 38.246 38.246 29.962 8.284 RESID 27 (C): H 9.709 9.709 8.204 1.505 RESID 28 (Y): N 120.309 120.309 123.069 -2.760 RESID 28 (Y): HA 5.079 5.079 5.152 -0.073 RESID 28 (Y): CA 54.951 54.951 54.283 0.668 RESID 28 (Y): CB 39.807 39.807 38.911 0.896 RESID 28 (Y): H 8.870 8.870 8.966 -0.096 RESID 29 (P): HA 4.836 4.836 4.872 -0.036 RESID 29 (P): CA 61.773 61.773 62.677 -0.904 RESID 29 (P): CB 31.173 31.173 32.428 -1.255 RESID 30 (T): N 115.177 115.177 120.492 -5.315 RESID 30 (T): HA 4.253 4.253 4.318 -0.065 RESID 30 (T): C 173.688 173.688 175.150 -1.462 RESID 30 (T): CA 61.324 61.324 64.519 -3.195 RESID 30 (T): CB 70.191 70.191 69.364 0.827 RESID 30 (T): H 7.978 7.978 8.811 -0.833 RESID 31 (S): N 116.822 116.822 114.318 2.504 RESID 31 (S): HA 4.702 4.702 4.687 0.015 RESID 31 (S): C 175.079 175.079 174.845 0.234 RESID 31 (S): CA 57.057 57.057 57.006 0.051 RESID 31 (S): CB 66.020 66.020 64.749 1.271 RESID 31 (S): H 8.451 8.451 8.074 0.377 RESID 32 (N): N 118.803 118.803 119.122 -0.319 RESID 32 (N): HA 4.385 4.385 4.646 -0.261 RESID 32 (N): C 175.705 175.705 176.074 -0.369 RESID 32 (N): CA 55.564 55.564 55.210 0.354 RESID 32 (N): CB 37.637 37.637 38.891 -1.254 RESID 32 (N): H 8.802 8.802 8.643 0.159 RESID 33 (A): N 118.571 118.571 121.425 -2.854 RESID 33 (A): HA 4.262 4.262 4.373 -0.111 RESID 33 (A): C 179.229 179.229 177.390 1.839 RESID 33 (A): CA 53.087 53.087 53.471 -0.384 RESID 33 (A): CB 19.563 19.563 19.706 -0.143 RESID 33 (A): H 8.004 8.004 7.854 0.150 RESID 34 (T): N 106.312 106.312 110.213 -3.901 RESID 34 (T): HA 4.581 4.581 4.276 0.305 RESID 34 (T): C 175.334 175.334 172.690 2.644 RESID 34 (T): CA 60.586 60.586 61.635 -1.049 RESID 34 (T): CB 70.195 70.195 69.568 0.627 RESID 34 (T): H 7.551 7.551 7.552 -0.001 RESID 35 (N): N 122.599 122.599 124.758 -2.159 RESID 35 (N): HA 4.528 4.528 4.530 -0.002 RESID 35 (N): C 174.221 174.221 174.405 -0.184 RESID 35 (N): CA 52.790 52.790 54.400 -1.610 RESID 35 (N): CB 36.768 36.768 39.632 -2.864 RESID 35 (N): H 7.897 7.897 8.517 -0.620 RESID 36 (T): N 107.151 107.151 117.120 -9.969 RESID 36 (T): HA 4.979 4.979 4.525 0.454 RESID 36 (T): C 173.651 173.651 172.606 1.045 RESID 36 (T): CA 59.011 59.011 62.309 -3.298 RESID 36 (T): CB 72.745 72.745 71.779 0.966 RESID 36 (T): H 7.490 7.490 8.418 -0.928 RESID 37 (C): N 118.809 118.809 124.324 -5.515 RESID 37 (C): HA 4.095 4.095 4.906 -0.811 RESID 37 (C): C 173.688 173.688 173.603 0.085 RESID 37 (C): CA 55.634 55.634 58.725 -3.091 RESID 37 (C): CB 45.854 45.854 29.203 16.651 RESID 37 (C): H 8.632 8.632 8.538 0.094 RESID 38 (F): N 128.190 128.190 124.587 3.603 RESID 38 (F): HA 4.275 4.275 4.182 0.093 RESID 38 (F): C 176.261 176.261 176.626 -0.365 RESID 38 (F): CA 59.067 59.067 58.380 0.687 RESID 38 (F): CB 36.576 36.576 37.790 -1.214 RESID 38 (F): H 9.018 9.018 9.370 -0.352 RESID 39 (G): N 104.504 104.504 106.885 -2.381 RESID 39 (G): C 174.173 174.173 174.684 -0.511 RESID 39 (G): CA 45.112 45.112 45.452 -0.340 RESID 39 (G): H 8.566 8.566 8.514 0.052 RESID 40 (S): N 116.201 116.201 121.052 -4.851 RESID 40 (S): HA 4.529 4.529 4.385 0.144 RESID 40 (S): C 173.873 173.873 174.163 -0.290 RESID 40 (S): CA 57.436 57.436 59.196 -1.760 RESID 40 (S): CB 63.718 63.718 63.769 -0.051 RESID 40 (S): H 7.533 7.533 8.072 -0.539 RESID 41 (K): N 127.456 127.456 126.939 0.517 RESID 41 (K): HA 4.056 4.056 4.132 -0.076 RESID 41 (K): C 176.632 176.632 176.212 0.420 RESID 41 (K): CA 56.409 56.409 56.611 -0.202 RESID 41 (K): CB 32.169 32.169 32.844 -0.675 RESID 41 (K): H 8.768 8.768 8.378 0.390 RESID 42 (L): N 128.016 128.016 123.966 4.050 RESID 42 (L): HA 4.120 4.120 4.316 -0.196 RESID 42 (L): CA 52.010 52.010 51.300 0.710 RESID 42 (L): CB 40.680 40.680 40.283 0.397 RESID 42 (L): H 8.304 8.304 8.189 0.115 RESID 43 (P): HA 4.453 4.453 4.191 0.262 RESID 43 (P): CA 62.807 62.807 63.773 -0.966 RESID 43 (P): CB 29.625 29.625 31.617 -1.992 RESID 44 (Y): N 116.871 116.871 114.525 2.346 RESID 44 (Y): HA 4.689 4.689 4.845 -0.156 RESID 44 (Y): C 175.239 175.239 174.891 0.348 RESID 44 (Y): CA 53.718 53.718 54.833 -1.115 RESID 44 (Y): CB 38.637 38.637 40.352 -1.716 RESID 44 (Y): H 6.311 6.311 6.633 -0.322 RESID 45 (E): N 118.221 118.221 119.082 -0.861 RESID 45 (E): HA 4.138 4.138 4.609 -0.471 RESID 45 (E): C 176.282 176.282 174.756 1.526 RESID 45 (E): CA 57.502 57.502 55.968 1.534 RESID 45 (E): CB 31.105 31.105 30.559 0.546 RESID 45 (E): H 8.591 8.591 8.704 -0.113 RESID 46 (L): N 119.826 119.826 119.202 0.624 RESID 46 (L): HA 4.974 4.974 5.328 -0.354 RESID 46 (L): C 175.420 175.420 175.908 -0.488 RESID 46 (L): CA 53.202 53.202 53.117 0.085 RESID 46 (L): CB 43.587 43.587 45.877 -2.290 RESID 46 (L): H 8.176 8.176 7.503 0.673 RESID 47 (S): N 111.561 111.561 112.983 -1.422 RESID 47 (S): HA 5.020 5.020 4.523 0.497 RESID 47 (S): C 173.833 173.833 172.156 1.677 RESID 47 (S): CA 53.006 53.006 56.719 -3.713 RESID 47 (S): CB 64.691 64.691 64.838 -0.147 RESID 47 (S): H 7.924 7.924 8.430 -0.506 RESID 48 (S): N 111.459 111.459 118.696 -7.237 RESID 48 (S): HA 4.841 4.841 4.709 0.132 RESID 48 (S): C 175.602 175.602 175.052 0.550 RESID 48 (S): CA 57.388 57.388 55.534 1.854 RESID 48 (S): CB 66.333 66.333 63.578 2.756 RESID 48 (S): H 8.628 8.628 8.550 0.078 RESID 49 (L): N 128.995 128.995 130.927 -1.932 RESID 49 (L): HA 4.383 4.383 4.343 0.040 RESID 49 (L): C 179.571 179.571 178.147 1.424 RESID 49 (L): CA 56.032 56.032 57.157 -1.125 RESID 49 (L): CB 41.904 41.904 41.504 0.400 RESID 49 (L): H 9.519 9.519 9.230 0.289 RESID 50 (D): N 115.013 115.013 119.591 -4.578 RESID 50 (D): HA 4.168 4.168 4.331 -0.163 RESID 50 (D): C 176.486 176.486 177.728 -1.242 RESID 50 (D): CA 58.352 58.352 56.529 1.823 RESID 50 (D): CB 41.259 41.259 40.789 0.469 RESID 50 (D): H 8.191 8.191 7.693 0.498 RESID 51 (L): N 118.298 118.298 118.199 0.099 RESID 51 (L): HA 4.329 4.329 4.112 0.217 RESID 51 (L): C 175.556 175.556 176.428 -0.872 RESID 51 (L): CA 54.483 54.483 56.656 -2.173 RESID 51 (L): CB 39.219 39.219 42.653 -3.434 RESID 51 (L): H 8.732 8.732 7.711 1.021 RESID 52 (T): N 106.427 106.427 107.824 -1.397 RESID 52 (T): HA 2.784 2.784 4.420 -1.636 RESID 52 (T): C 172.812 172.812 173.137 -0.325 RESID 52 (T): CA 58.759 58.759 60.322 -1.563 RESID 52 (T): CB 71.985 71.985 71.433 0.552 RESID 52 (T): H 7.574 7.574 7.417 0.157 RESID 53 (D): HA 4.398 4.398 4.738 -0.340 RESID 53 (D): CA 52.757 52.757 53.147 -0.390 RESID 53 (D): CB 40.737 40.737 40.627 0.110 RESID 54 (F): N 117.929 117.929 117.522 0.407 RESID 54 (F): HA 4.498 4.498 4.674 -0.176 RESID 54 (F): C 176.169 176.169 176.546 -0.377 RESID 54 (F): CA 57.477 57.477 57.265 0.212 RESID 54 (F): CB 39.270 39.270 39.695 -0.425 RESID 54 (F): H 7.575 7.575 7.498 0.077 RESID 55 (H): N 115.333 115.333 118.602 -3.269 RESID 55 (H): HA 4.585 4.585 4.832 -0.247 RESID 55 (H): C 175.080 175.080 174.860 0.220 RESID 55 (H): CA 56.439 56.439 56.638 -0.199 RESID 55 (H): CB 31.104 31.104 30.688 0.416 RESID 55 (H): H 9.230 9.230 8.949 0.281 RESID 56 (T): N 106.891 106.891 111.534 -4.643 RESID 56 (T): HA 4.528 4.528 4.331 0.197 RESID 56 (T): C 173.696 173.696 174.191 -0.495 RESID 56 (T): CA 58.725 58.725 60.985 -2.260 RESID 56 (T): CB 72.851 72.851 69.689 3.162 RESID 56 (T): H 7.343 7.343 7.684 -0.341 RESID 57 (E): N 121.798 121.798 123.764 -1.966 RESID 57 (E): HA 3.611 3.611 3.976 -0.365 RESID 57 (E): C 178.417 178.417 178.253 0.164 RESID 57 (E): CA 59.380 59.380 60.032 -0.652 RESID 57 (E): CB 29.873 29.873 29.726 0.147 RESID 57 (E): H 8.841 8.841 8.785 0.056 RESID 58 (K): N 121.091 121.091 118.490 2.601 RESID 58 (K): HA 3.903 3.903 3.917 -0.014 RESID 58 (K): C 177.745 177.745 178.322 -0.577 RESID 58 (K): CA 59.470 59.470 59.418 0.052 RESID 58 (K): CB 32.130 32.130 31.805 0.325 RESID 58 (K): H 8.307 8.307 7.671 0.636 RESID 59 (E): N 117.790 117.790 119.653 -1.863 RESID 59 (E): HA 3.852 3.852 3.955 -0.103 RESID 59 (E): C 178.051 178.051 178.514 -0.463 RESID 59 (E): CA 59.094 59.094 59.438 -0.344 RESID 59 (E): CB 30.468 30.468 29.115 1.353 RESID 59 (E): H 7.537 7.537 7.534 0.003 RESID 60 (L): N 118.763 118.763 120.336 -1.573 RESID 60 (L): HA 3.211 3.211 2.816 0.395 RESID 60 (L): C 178.070 178.070 178.334 -0.264 RESID 60 (L): CA 59.007 59.007 57.280 1.727 RESID 60 (L): CB 42.750 42.750 41.900 0.850 RESID 60 (L): H 7.321 7.321 7.117 0.204 RESID 61 (N): N 116.987 116.987 117.463 -0.476 RESID 61 (N): HA 4.127 4.127 4.298 -0.171 RESID 61 (N): C 177.689 177.689 177.521 0.168 RESID 61 (N): CA 57.310 57.310 56.761 0.549 RESID 61 (N): CB 39.288 39.288 38.433 0.855 RESID 61 (N): H 8.335 8.335 8.031 0.304 RESID 62 (D): N 120.935 120.935 119.486 1.449 RESID 62 (D): HA 4.306 4.306 4.370 -0.064 RESID 62 (D): C 178.868 178.868 178.505 0.363 RESID 62 (D): CA 57.510 57.510 56.666 0.844 RESID 62 (D): CB 39.596 39.596 40.390 -0.794 RESID 62 (D): H 8.376 8.376 8.365 0.011 RESID 63 (K): N 119.626 119.626 120.391 -0.765 RESID 63 (K): HA 4.168 4.168 4.060 0.108 RESID 63 (K): C 179.458 179.458 178.472 0.986 RESID 63 (K): CA 55.698 55.698 58.990 -3.292 RESID 63 (K): CB 31.082 31.082 31.948 -0.866 RESID 63 (K): H 7.748 7.748 7.676 0.072 RESID 64 (L): N 120.255 120.255 118.698 1.557 RESID 64 (L): HA 3.688 3.688 4.048 -0.360 RESID 64 (L): C 178.732 178.732 178.368 0.364 RESID 64 (L): CA 57.722 57.722 58.094 -0.372 RESID 64 (L): CB 41.236 41.236 40.989 0.248 RESID 64 (L): H 8.221 8.221 7.654 0.567 RESID 65 (N): N 113.630 113.630 117.400 -3.770 RESID 65 (N): HA 4.580 4.580 4.441 0.139 RESID 65 (N): C 178.394 178.394 177.377 1.017 RESID 65 (N): CA 55.628 55.628 56.502 -0.874 RESID 65 (N): CB 38.269 38.269 37.957 0.312 RESID 65 (N): H 7.482 7.482 7.948 -0.466 RESID 66 (D): N 120.683 120.683 119.805 0.878 RESID 66 (D): HA 4.482 4.482 4.431 0.051 RESID 66 (D): C 179.095 179.095 178.637 0.458 RESID 66 (D): CA 56.623 56.623 57.489 -0.866 RESID 66 (D): CB 39.883 39.883 41.007 -1.124 RESID 66 (D): H 7.834 7.834 8.285 -0.451 RESID 67 (Y): N 116.512 116.512 118.820 -2.308 RESID 67 (Y): HA 3.984 3.984 4.471 -0.487 RESID 67 (Y): C 176.554 176.554 177.527 -0.973 RESID 67 (Y): CA 62.142 62.142 60.151 1.991 RESID 67 (Y): CB 37.436 37.436 38.376 -0.939 RESID 67 (Y): H 8.132 8.132 7.531 0.601 RESID 68 (Y): N 118.786 118.786 121.113 -2.327 RESID 68 (Y): HA 3.632 3.632 3.227 0.405 RESID 68 (Y): C 177.915 177.915 177.807 0.108 RESID 68 (Y): CA 61.395 61.395 62.052 -0.657 RESID 68 (Y): CB 37.345 37.345 37.333 0.012 RESID 68 (Y): H 7.558 7.558 8.409 -0.851 RESID 69 (A): N 120.715 120.715 122.013 -1.298 RESID 69 (A): HA 3.935 3.935 3.920 0.015 RESID 69 (A): C 179.390 179.390 179.248 0.142 RESID 69 (A): CA 54.015 54.015 54.708 -0.693 RESID 69 (A): CB 18.529 18.529 17.759 0.770 RESID 69 (A): H 7.453 7.453 7.819 -0.366 RESID 70 (L): N 117.212 117.212 119.243 -2.031 RESID 70 (L): HA 3.765 3.765 3.938 -0.173 RESID 70 (L): C 177.280 177.280 178.013 -0.733 RESID 70 (L): CA 56.634 56.634 56.837 -0.203 RESID 70 (L): CB 41.045 41.045 41.888 -0.843 RESID 70 (L): H 7.764 7.764 8.092 -0.328 RESID 71 (K): N 118.756 118.756 118.773 -0.017 RESID 71 (K): HA 3.039 3.039 3.527 -0.488 RESID 71 (K): C 177.121 177.121 177.902 -0.781 RESID 71 (K): CA 58.865 58.865 58.850 0.015 RESID 71 (K): CB 31.247 31.247 31.133 0.114 RESID 71 (K): H 7.001 7.001 8.049 -1.048 RESID 72 (H): N 113.331 113.331 118.178 -4.847 RESID 72 (H): HA 4.304 4.304 4.266 0.038 RESID 72 (H): C 174.232 174.232 175.863 -1.631 RESID 72 (H): CA 57.245 57.245 58.674 -1.429 RESID 72 (H): CB 30.221 30.221 30.110 0.111 RESID 72 (H): H 6.973 6.973 7.609 -0.636 RESID 73 (V): N 121.486 121.486 120.734 0.752 RESID 73 (V): HA 4.531 4.531 4.347 0.184 RESID 73 (V): CA 59.159 59.159 58.630 0.529 RESID 73 (V): CB 30.604 30.604 32.109 -1.505 RESID 73 (V): H 7.821 7.821 7.886 -0.065 RESID 74 (P): HA 4.070 4.070 4.740 -0.670 RESID 74 (P): CA 66.637 66.637 64.979 1.658 RESID 74 (P): CB 32.212 32.212 32.226 -0.014 RESID 75 (K): N 116.832 116.832 119.564 -2.732 RESID 75 (K): HA 4.099 4.099 4.172 -0.073 RESID 75 (K): C 180.048 180.048 178.281 1.767 RESID 75 (K): CA 59.398 59.398 58.885 0.513 RESID 75 (K): CB 31.296 31.296 31.469 -0.173 RESID 75 (K): H 9.234 9.234 8.725 0.509 RESID 76 (C): N 116.333 116.333 118.475 -2.142 RESID 76 (C): HA 4.320 4.320 4.614 -0.294 RESID 76 (C): C 175.012 175.012 176.331 -1.319 RESID 76 (C): CA 58.297 58.297 60.410 -2.113 RESID 76 (C): CB 38.803 38.803 27.195 11.608 RESID 76 (C): H 7.496 7.496 8.062 -0.566 RESID 77 (W): N 119.987 119.987 123.004 -3.017 RESID 77 (W): HA 4.452 4.452 4.299 0.153 RESID 77 (W): C 177.462 177.462 177.886 -0.424 RESID 77 (W): CA 58.821 58.821 60.111 -1.290 RESID 77 (W): CB 30.425 30.425 29.192 1.233 RESID 77 (W): H 8.254 8.254 8.482 -0.228 RESID 78 (A): N 116.093 116.093 120.057 -3.964 RESID 78 (A): HA 3.736 3.736 3.569 0.167 RESID 78 (A): C 178.845 178.845 178.758 0.087 RESID 78 (A): CA 54.188 54.188 54.011 0.177 RESID 78 (A): CB 18.323 18.323 17.700 0.623 RESID 78 (A): H 7.968 7.968 7.874 0.094 RESID 79 (A): N 116.351 116.351 119.735 -3.384 RESID 79 (A): HA 4.147 4.147 4.178 -0.031 RESID 79 (A): C 178.414 178.414 177.908 0.506 RESID 79 (A): CA 53.243 53.243 53.925 -0.682 RESID 79 (A): CB 19.832 19.832 19.079 0.753 RESID 79 (A): H 6.929 6.929 7.126 -0.197 RESID 80 (I): N 115.150 115.150 117.311 -2.161 RESID 80 (I): HA 4.218 4.218 4.196 0.022 RESID 80 (I): C 176.350 176.350 176.207 0.143 RESID 80 (I): CA 62.069 62.069 59.910 2.159 RESID 80 (I): CB 39.375 39.375 38.036 1.339 RESID 80 (I): H 8.695 8.695 7.469 1.226 RESID 81 (Q): N 122.564 122.564 121.525 1.039 RESID 81 (Q): HA 3.332 3.332 3.916 -0.584 RESID 81 (Q): C 173.470 173.470 175.181 -1.711 RESID 81 (Q): CA 61.829 61.829 61.158 0.671 RESID 81 (Q): CB 25.973 25.973 26.967 -0.994 RESID 81 (Q): H 7.315 7.315 7.360 -0.045 RESID 82 (P): HA 4.076 4.076 4.214 -0.138 RESID 82 (P): CA 65.894 65.894 64.769 1.125 RESID 82 (P): CB 30.481 30.481 31.520 -1.039 RESID 83 (F): N 119.137 119.137 118.887 0.250 RESID 83 (F): HA 4.289 4.289 4.328 -0.039 RESID 83 (F): C 175.919 175.919 176.020 -0.101 RESID 83 (F): CA 59.712 59.712 56.902 2.810 RESID 83 (F): CB 39.329 39.329 38.756 0.573 RESID 83 (F): H 6.892 6.892 7.873 -0.981 RESID 84 (L): N 116.693 116.693 119.635 -2.942 RESID 84 (L): HA 3.611 3.611 3.253 0.358 RESID 84 (L): C 180.297 180.297 177.489 2.808 RESID 84 (L): CA 57.952 57.952 57.330 0.622 RESID 84 (L): CB 41.645 41.645 40.541 1.104 RESID 84 (L): H 8.589 8.589 7.726 0.863 RESID 85 (C): N 115.085 115.085 114.995 0.090 RESID 85 (C): HA 4.127 4.127 4.295 -0.168 RESID 85 (C): C 175.556 175.556 176.352 -0.796 RESID 85 (C): CA 57.678 57.678 60.394 -2.716 RESID 85 (C): CB 39.396 39.396 27.327 12.069 RESID 85 (C): H 8.001 8.001 7.221 0.780 RESID 86 (A): N 121.743 121.743 121.549 0.194 RESID 86 (A): HA 3.922 3.922 4.309 -0.387 RESID 86 (A): C 177.745 177.745 177.066 0.679 RESID 86 (A): CA 54.306 54.306 53.534 0.772 RESID 86 (A): CB 18.778 18.778 18.334 0.444 RESID 86 (A): H 7.671 7.671 7.471 0.200 RESID 87 (V): N 115.667 115.667 115.405 0.262 RESID 87 (V): HA 3.735 3.735 3.501 0.234 RESID 87 (V): C 175.806 175.806 174.564 1.242 RESID 87 (V): CA 64.622 64.622 62.495 2.127 RESID 87 (V): CB 32.936 32.936 31.918 1.018 RESID 87 (V): H 7.460 7.460 7.095 0.365 RESID 88 (F): N 115.306 115.306 115.032 0.274 RESID 88 (F): HA 4.048 4.048 4.609 -0.561 RESID 88 (F): C 176.192 176.192 175.132 1.060 RESID 88 (F): CA 60.420 60.420 57.882 2.538 RESID 88 (F): CB 40.182 40.182 40.571 -0.389 RESID 88 (F): H 8.930 8.930 6.926 2.004 RESID 89 (K): N 115.470 115.470 119.674 -4.204 RESID 89 (K): HA 4.816 4.816 4.854 -0.038 RESID 89 (K): C 184.176 184.176 174.151 10.025 RESID 89 (K): CA 53.428 53.428 52.716 0.712 RESID 89 (K): CB 33.274 33.274 31.888 1.386 RESID 89 (K): H 7.802 7.802 7.601 0.201 RESID 90 (P): HA 4.250 4.250 4.313 -0.063 RESID 90 (P): CA 62.682 62.682 62.355 0.327 RESID 90 (P): CB 32.358 32.358 32.401 -0.043 RESID 91 (K): N 122.391 122.391 122.196 0.195 RESID 91 (K): HA 3.039 3.039 3.026 0.013 RESID 91 (K): C 173.356 173.356 175.543 -2.187 RESID 91 (K): CA 58.027 58.027 55.089 2.938 RESID 91 (K): CB 31.285 31.285 31.167 0.118 RESID 91 (K): H 8.537 8.537 8.330 0.207 RESID 92 (C): N 127.562 127.562 125.821 1.741 RESID 92 (C): HA 5.391 5.391 4.509 0.882 RESID 92 (C): C 171.655 171.655 173.913 -2.258 RESID 92 (C): CA 53.804 53.804 58.340 -4.536 RESID 92 (C): CB 41.219 41.219 25.689 15.530 RESID 92 (C): H 7.037 7.037 7.890 -0.853 RESID 93 (E): N 124.483 124.483 127.721 -3.238 RESID 93 (E): HA 4.492 4.492 4.667 -0.175 RESID 93 (E): C 173.371 173.371 174.939 -1.568 RESID 93 (E): CA 54.874 54.874 54.042 0.832 RESID 93 (E): CB 34.630 34.630 32.139 2.491 RESID 93 (E): H 9.401 9.401 7.913 1.488 RESID 94 (K): N 122.694 122.694 120.424 2.270 RESID 94 (K): HA 4.581 4.581 4.623 -0.042 RESID 94 (K): C 176.509 176.509 176.404 0.105 RESID 94 (K): CA 55.856 55.856 55.651 0.205 RESID 94 (K): CB 31.809 31.809 32.934 -1.125 RESID 94 (K): H 8.526 8.526 8.504 0.022 RESID 95 (I): N 128.382 128.382 126.705 1.677 RESID 95 (I): HA 4.049 4.049 4.131 -0.082 RESID 95 (I): C 176.337 176.337 176.286 0.051 RESID 95 (I): CA 60.847 60.847 61.244 -0.397 RESID 95 (I): CB 39.625 39.625 38.093 1.532 RESID 95 (I): H 9.001 9.001 8.537 0.464 RESID 96 (N): N 127.596 127.596 127.581 0.015 RESID 96 (N): HA 4.212 4.212 4.403 -0.191 RESID 96 (N): C 175.496 175.496 175.163 0.333 RESID 96 (N): CA 53.970 53.970 53.567 0.403 RESID 96 (N): CB 37.238 37.238 37.949 -0.711 RESID 96 (N): H 9.474 9.474 9.377 0.097 RESID 97 (G): N 101.656 101.656 103.176 -1.520 RESID 97 (G): C 173.651 173.651 173.571 0.080 RESID 97 (G): CA 45.167 45.167 44.898 0.269 RESID 97 (G): H 8.476 8.476 8.098 0.378 RESID 98 (E): N 120.042 120.042 120.770 -0.728 RESID 98 (E): HA 4.587 4.587 4.505 0.082 RESID 98 (E): C 174.422 174.422 174.990 -0.568 RESID 98 (E): CA 54.294 54.294 54.405 -0.111 RESID 98 (E): CB 32.934 32.934 32.059 0.875 RESID 98 (E): H 7.591 7.591 7.682 -0.091 RESID 99 (D): N 126.603 126.603 127.234 -0.631 RESID 99 (D): HA 4.340 4.340 4.495 -0.155 RESID 99 (D): C 176.214 176.214 175.548 0.666 RESID 99 (D): CA 55.408 55.408 55.993 -0.585 RESID 99 (D): CB 41.629 41.629 40.495 1.134 RESID 99 (D): H 8.489 8.489 8.727 -0.238 RESID 100 (M): N 121.977 121.977 120.713 1.264 RESID 100 (M): HA 4.911 4.911 5.302 -0.391 RESID 100 (M): C 172.900 172.900 174.255 -1.355 RESID 100 (M): CA 53.649 53.649 53.685 -0.036 RESID 100 (M): CB 35.529 35.529 37.536 -2.007 RESID 100 (M): H 8.853 8.853 8.837 0.016 RESID 101 (V): N 119.963 119.963 113.403 6.560 RESID 101 (V): HA 4.814 4.814 4.356 0.458 RESID 101 (V): C 172.991 172.991 173.674 -0.683 RESID 101 (V): CA 58.203 58.203 59.392 -1.189 RESID 101 (V): CB 34.629 34.629 34.409 0.220 RESID 101 (V): H 8.964 8.964 7.941 1.023 RESID 102 (Y): N 125.849 125.849 121.778 4.071 RESID 102 (Y): HA 4.444 4.444 5.018 -0.574 RESID 102 (Y): C 176.464 176.464 175.976 0.488 RESID 102 (Y): CA 57.549 57.549 56.550 1.000 RESID 102 (Y): CB 38.274 38.274 37.939 0.335 RESID 102 (Y): H 8.137 8.137 8.365 -0.228 RESID 103 (L): N 123.151 123.151 126.344 -3.193 RESID 103 (L): HA 4.683 4.683 4.376 0.307 RESID 103 (L): CA 52.426 52.426 54.831 -2.405 RESID 103 (L): CB 42.038 42.038 41.976 0.062 RESID 103 (L): H 8.308 8.308 8.338 -0.030 RESID 104 (P): HA 4.678 4.678 4.580 0.098 RESID 104 (P): CA 61.704 61.704 62.586 -0.882 RESID 104 (P): CB 32.020 32.020 32.550 -0.530 RESID 105 (S): N 113.955 113.955 115.589 -1.634 RESID 105 (S): HA 4.632 4.632 4.634 -0.002 RESID 105 (S): C 175.473 175.473 176.153 -0.680 RESID 105 (S): CA 56.324 56.324 57.810 -1.486 RESID 105 (S): CB 65.193 65.193 64.757 0.436 RESID 105 (S): H 7.668 7.668 8.291 -0.623 RESID 106 (Y): N 122.582 122.582 122.760 -0.178 RESID 106 (Y): HA 3.724 3.724 4.055 -0.331 RESID 106 (Y): C 178.116 178.116 177.353 0.763 RESID 106 (Y): CA 62.057 62.057 60.504 1.553 RESID 106 (Y): CB 37.925 37.925 37.312 0.613 RESID 106 (Y): H 8.492 8.492 9.103 -0.611 RESID 107 (E): N 118.362 118.362 118.924 -0.562 RESID 107 (E): HA 3.846 3.846 3.339 0.507 RESID 107 (E): C 177.421 177.421 178.392 -0.971 RESID 107 (E): CA 58.867 58.867 59.361 -0.494 RESID 107 (E): CB 28.969 28.969 28.675 0.294 RESID 107 (E): H 8.503 8.503 8.086 0.417 RESID 108 (M): N 116.221 116.221 117.685 -1.464 RESID 108 (M): HA 3.708 3.708 4.047 -0.339 RESID 108 (M): C 176.804 176.804 178.186 -1.382 RESID 108 (M): CA 58.648 58.648 57.926 0.722 RESID 108 (M): CB 33.058 33.058 31.621 1.437 RESID 108 (M): H 7.409 7.409 7.860 -0.451 RESID 109 (C): N 114.131 114.131 116.891 -2.760 RESID 109 (C): HA 3.857 3.857 3.711 0.146 RESID 109 (C): C 178.047 178.047 176.512 1.535 RESID 109 (C): CA 58.737 58.737 59.697 -0.960 RESID 109 (C): CB 35.006 35.006 26.641 8.365 RESID 109 (C): H 6.817 6.817 7.557 -0.740 RESID 110 (R): N 124.629 124.629 120.734 3.895 RESID 110 (R): HA 3.376 3.376 4.104 -0.728 RESID 110 (R): C 179.435 179.435 178.659 0.776 RESID 110 (R): CA 59.641 59.641 57.807 1.834 RESID 110 (R): CB 29.273 29.273 29.116 0.157 RESID 110 (R): H 8.885 8.885 7.763 1.122 RESID 111 (I): N 113.379 113.379 117.538 -4.159 RESID 111 (I): HA 3.796 3.796 3.821 -0.025 RESID 111 (I): C 175.624 175.624 176.862 -1.238 RESID 111 (I): CA 63.811 63.811 63.509 0.302 RESID 111 (I): CB 38.229 38.229 36.368 1.861 RESID 111 (I): H 7.422 7.422 7.839 -0.417 RESID 112 (T): N 109.403 109.403 110.837 -1.434 RESID 112 (T): HA 3.889 3.889 4.278 -0.389 RESID 112 (T): C 175.798 175.798 175.129 0.669 RESID 112 (T): CA 62.856 62.856 62.087 0.769 RESID 112 (T): CB 70.168 70.168 68.735 1.433 RESID 112 (T): H 7.574 7.574 7.490 0.084 RESID 113 (M): N 119.638 119.638 115.844 3.794 RESID 113 (M): HA 3.541 3.541 4.437 -0.896 RESID 113 (M): C 177.174 177.174 176.771 0.403 RESID 113 (M): CA 60.235 60.235 57.728 2.506 RESID 113 (M): CB 32.338 32.338 32.960 -0.622 RESID 113 (M): H 7.152 7.152 7.949 -0.797 RESID 114 (E): N 117.224 117.224 120.460 -3.236 RESID 114 (E): HA 4.114 4.114 4.078 0.036 RESID 114 (E): CA 60.422 60.422 60.071 0.352 RESID 114 (E): CB 26.103 26.103 28.039 -1.936 RESID 114 (E): H 8.580 8.580 8.497 0.083 RESID 115 (P): HA 4.304 4.304 4.353 -0.049 RESID 115 (P): CA 65.128 65.128 63.973 1.155 RESID 115 (P): CB 31.141 31.141 31.800 -0.659 RESID 116 (C): N 111.879 111.879 119.901 -8.022 RESID 116 (C): HA 4.679 4.679 4.575 0.104 RESID 116 (C): C 174.808 174.808 175.263 -0.455 RESID 116 (C): CA 54.060 54.060 58.988 -4.928 RESID 116 (C): CB 42.879 42.879 25.011 17.868 RESID 116 (C): H 7.208 7.208 8.258 -1.050 RESID 117 (R): N 123.750 123.750 123.370 0.380 RESID 117 (R): HA 3.161 3.161 3.885 -0.724 RESID 117 (R): C 178.210 178.210 177.501 0.709 RESID 117 (R): CA 59.743 59.743 58.501 1.242 RESID 117 (R): CB 29.486 29.486 30.892 -1.406 RESID 117 (R): H 7.436 7.436 8.047 -0.611 RESID 118 (I): N 116.384 116.384 118.345 -1.961 RESID 118 (I): HA 4.000 4.000 3.970 0.030 RESID 118 (I): C 176.577 176.577 176.573 0.004 RESID 118 (I): CA 63.166 63.166 62.082 1.084 RESID 118 (I): CB 37.781 37.781 37.065 0.716 RESID 118 (I): H 8.130 8.130 8.226 -0.096 RESID 119 (L): N 119.738 119.738 119.554 0.184 RESID 119 (L): HA 4.540 4.540 4.382 0.158 RESID 119 (L): C 178.346 178.346 177.836 0.510 RESID 119 (L): CA 54.697 54.697 53.971 0.725 RESID 119 (L): CB 42.872 42.872 40.563 2.309 RESID 119 (L): H 7.771 7.771 7.203 0.568 RESID 120 (Y): N 121.945 121.945 120.411 1.534 RESID 120 (Y): HA 4.125 4.125 4.153 -0.028 RESID 120 (Y): C 176.169 176.169 177.446 -1.277 RESID 120 (Y): CA 59.682 59.682 61.568 -1.886 RESID 120 (Y): CB 37.180 37.180 38.232 -1.052 RESID 120 (Y): H 7.886 7.886 7.657 0.229 RESID 121 (N): N 115.992 115.992 113.931 2.061 RESID 121 (N): HA 4.885 4.885 4.669 0.216 RESID 121 (N): C 175.612 175.612 174.918 0.694 RESID 121 (N): CA 52.670 52.670 53.280 -0.610 RESID 121 (N): CB 38.058 38.058 39.849 -1.790 RESID 121 (N): H 8.228 8.228 8.532 -0.304 RESID 122 (T): N 109.094 109.094 114.647 -5.553 RESID 122 (T): HA 4.682 4.682 4.155 0.527 RESID 122 (T): C 175.844 175.844 173.788 2.056 RESID 122 (T): CA 61.815 61.815 63.194 -1.379 RESID 122 (T): CB 72.484 72.484 68.594 3.890 RESID 122 (T): H 7.649 7.649 8.127 -0.478 RESID 123 (T): N 112.067 112.067 117.229 -5.162 RESID 123 (T): HA 4.026 4.026 4.353 -0.327 RESID 123 (T): C 175.033 175.033 173.554 1.479 RESID 123 (T): CA 63.174 63.174 62.362 0.812 RESID 123 (T): CB 68.529 68.529 69.074 -0.545 RESID 123 (T): H 8.261 8.261 7.843 0.418 RESID 124 (F): N 118.139 118.139 119.186 -1.047 RESID 124 (F): HA 4.153 4.153 4.638 -0.485 RESID 124 (F): C 175.398 175.398 175.429 -0.031 RESID 124 (F): CA 59.890 59.890 57.681 2.209 RESID 124 (F): CB 39.668 39.668 39.764 -0.096 RESID 124 (F): H 7.764 7.764 7.669 0.095 RESID 125 (F): N 118.447 118.447 119.294 -0.847 RESID 125 (F): HA 4.662 4.662 5.142 -0.480 RESID 125 (F): CA 56.245 56.245 55.437 0.808 RESID 125 (F): CB 38.810 38.810 40.143 -1.333 RESID 125 (F): H 7.670 7.670 8.233 -0.563 RESID 126 (P): HA 4.398 4.398 4.363 0.035 RESID 126 (P): CA 62.432 62.432 64.969 -2.537 RESID 126 (P): CB 32.670 32.670 32.125 0.545 RESID 127 (K): N 118.753 118.753 117.710 1.043 RESID 127 (K): HA 3.580 3.580 4.171 -0.591 RESID 127 (K): C 177.977 177.977 178.088 -0.111 RESID 127 (K): CA 60.279 60.279 59.255 1.024 RESID 127 (K): CB 31.599 31.599 31.529 0.070 RESID 127 (K): H 8.565 8.565 8.385 0.180 RESID 128 (F): N 110.638 110.638 118.709 -8.071 RESID 128 (F): HA 4.481 4.481 4.613 -0.132 RESID 128 (F): C 173.946 173.946 176.874 -2.928 RESID 128 (F): CA 57.841 57.841 59.895 -2.054 RESID 128 (F): CB 36.807 36.807 39.312 -2.505 RESID 128 (F): H 6.795 6.795 7.716 -0.921 RESID 129 (L): N 119.653 119.653 119.552 0.101 RESID 129 (L): HA 4.710 4.710 3.514 1.196 RESID 129 (L): C 175.398 175.398 177.416 -2.018 RESID 129 (L): CA 53.169 53.169 55.590 -2.421 RESID 129 (L): CB 44.901 44.901 42.514 2.387 RESID 129 (L): H 7.204 7.204 7.421 -0.217 RESID 130 (R): N 116.807 116.807 116.439 0.368 RESID 130 (R): HA 4.328 4.328 4.035 0.293 RESID 130 (R): C 177.099 177.099 174.860 2.239 RESID 130 (R): CA 55.250 55.250 57.163 -1.913 RESID 130 (R): CB 30.355 30.355 27.244 3.111 RESID 130 (R): H 7.090 7.090 8.264 -1.174 RESID 131 (C): N 117.271 117.271 116.236 1.035 RESID 131 (C): HA 4.588 4.588 4.746 -0.158 RESID 131 (C): C 175.022 175.022 173.417 1.605 RESID 131 (C): CA 54.449 54.449 57.469 -3.020 RESID 131 (C): CB 34.958 34.958 30.281 4.677 RESID 131 (C): H 8.210 8.210 8.293 -0.083 RESID 132 (N): N 120.232 120.232 120.481 -0.249 RESID 132 (N): HA 4.811 4.811 4.834 -0.023 RESID 132 (N): C 175.080 175.080 174.070 1.010 RESID 132 (N): CA 53.188 53.188 52.574 0.614 RESID 132 (N): CB 40.003 40.003 40.756 -0.753 RESID 132 (N): H 7.801 7.801 8.248 -0.447 RESID 133 (E): N 123.435 123.435 120.685 2.750 RESID 133 (E): HA 4.225 4.225 4.387 -0.162 RESID 133 (E): C 176.447 176.447 177.433 -0.986 RESID 133 (E): CA 57.928 57.928 57.173 0.755 RESID 133 (E): CB 29.822 29.822 31.086 -1.264 RESID 133 (E): H 9.086 9.086 8.744 0.342 RESID 134 (T): N 113.403 113.403 115.136 -1.733 RESID 134 (T): HA 3.964 3.964 4.129 -0.165 RESID 134 (T): C 174.853 174.853 175.466 -0.613 RESID 134 (T): CA 63.694 63.694 64.407 -0.713 RESID 134 (T): CB 68.841 68.841 69.017 -0.176 RESID 134 (T): H 8.067 8.067 8.308 -0.241 RESID 135 (L): N 121.377 121.377 117.911 3.466 RESID 135 (L): HA 3.964 3.964 4.435 -0.471 RESID 135 (L): C 176.215 176.215 175.726 0.489 RESID 135 (L): CA 55.656 55.656 54.847 0.809 RESID 135 (L): CB 42.291 42.291 42.794 -0.503 RESID 135 (L): H 7.448 7.448 7.494 -0.046 RESID 136 (F): N 117.704 117.704 118.663 -0.959 RESID 136 (F): HA 5.202 5.202 4.855 0.347 RESID 136 (F): C 179.412 179.412 175.043 4.369 RESID 136 (F): CA 53.495 53.495 55.158 -1.663 RESID 136 (F): CB 39.248 39.248 38.802 0.446 RESID 136 (F): H 7.542 7.542 8.614 -1.072 RESID 137 (P): HA 4.528 4.528 4.322 0.206 RESID 137 (P): CA 62.949 62.949 64.039 -1.090 RESID 137 (P): CB 32.242 32.242 32.178 0.064 RESID 138 (T): N 114.025 114.025 112.509 1.516 RESID 138 (T): HA 4.324 4.324 3.800 0.524 RESID 138 (T): C 174.175 174.175 174.334 -0.159 RESID 138 (T): CA 61.863 61.863 63.671 -1.808 RESID 138 (T): CB 69.742 69.742 68.556 1.186 RESID 138 (T): H 8.452 8.452 8.235 0.217 N HA C CA CB H RESID 14 (L): -2.348 -0.447 1.814 0.779 -1.863 -0.211 RESID 15 (V): 3.276 -0.252 1.678 1.354 -2.377 0.100 RESID 16 (P): ----- -0.302 ----- -0.360 1.281 ----- RESID 17 (R): 1.032 -0.432 -0.264 -0.955 -1.113 -0.196 RESID 18 (G): 3.911 ----- 0.910 -0.496 ----- -0.237 RESID 19 (S): ----- -0.117 ----- 1.539 -1.637 ----- RESID 20 (H): -0.777 0.084 -0.242 -0.351 5.058 -0.181 RESID 21 (M): -0.018 0.022 0.216 -2.053 -2.140 0.264 RESID 22 (V): -4.308 0.230 0.733 -2.428 0.625 0.202 RESID 23 (R): -3.862 -0.136 -0.291 -0.170 0.933 0.591 RESID 24 (R): 4.750 0.186 0.791 2.370 1.341 0.044 RESID 25 (A): 4.119 0.045 -3.006 -0.264 2.570 0.521 RESID 26 (R): -3.296 0.515 2.467 -1.957 0.131 -0.293 RESID 27 (C): 8.675 0.752 2.054 -6.158 8.284 1.505 RESID 28 (Y): -2.760 -0.073 ----- 0.668 0.896 -0.096 RESID 29 (P): ----- -0.036 ----- -0.904 -1.255 ----- RESID 30 (T): -5.315 -0.065 -1.462 -3.195 0.827 -0.833 RESID 31 (S): 2.504 0.015 0.234 0.051 1.271 0.377 RESID 32 (N): -0.319 -0.261 -0.369 0.354 -1.254 0.159 RESID 33 (A): -2.854 -0.111 1.839 -0.384 -0.143 0.150 RESID 34 (T): -3.901 0.305 2.644 -1.049 0.627 -0.001 RESID 35 (N): -2.159 -0.002 -0.184 -1.610 -2.864 -0.620 RESID 36 (T): -9.969 0.454 1.045 -3.298 0.966 -0.928 RESID 37 (C): -5.515 -0.811 0.085 -3.091 16.651 0.094 RESID 38 (F): 3.603 0.093 -0.365 0.687 -1.214 -0.352 RESID 39 (G): -2.381 ----- -0.511 -0.340 ----- 0.052 RESID 40 (S): -4.851 0.144 -0.290 -1.760 -0.051 -0.539 RESID 41 (K): 0.517 -0.076 0.420 -0.202 -0.675 0.390 RESID 42 (L): 4.050 -0.196 ----- 0.710 0.397 0.115 RESID 43 (P): ----- 0.262 ----- -0.966 -1.992 ----- RESID 44 (Y): 2.346 -0.156 0.348 -1.115 -1.716 -0.322 RESID 45 (E): -0.861 -0.471 1.526 1.534 0.546 -0.113 RESID 46 (L): 0.624 -0.354 -0.488 0.085 -2.290 0.673 RESID 47 (S): -1.422 0.497 1.677 -3.713 -0.147 -0.506 RESID 48 (S): -7.237 0.132 0.550 1.854 2.756 0.078 RESID 49 (L): -1.932 0.040 1.424 -1.125 0.400 0.289 RESID 50 (D): -4.578 -0.163 -1.242 1.823 0.469 0.498 RESID 51 (L): 0.099 0.217 -0.872 -2.173 -3.434 1.021 RESID 52 (T): -1.397 -1.636 -0.325 -1.563 0.552 0.157 RESID 53 (D): ----- -0.340 ----- -0.390 0.110 ----- RESID 54 (F): 0.407 -0.176 -0.377 0.212 -0.425 0.077 RESID 55 (H): -3.269 -0.247 0.220 -0.199 0.416 0.281 RESID 56 (T): -4.643 0.197 -0.495 -2.260 3.162 -0.341 RESID 57 (E): -1.966 -0.365 0.164 -0.652 0.147 0.056 RESID 58 (K): 2.601 -0.014 -0.577 0.052 0.325 0.636 RESID 59 (E): -1.863 -0.103 -0.463 -0.344 1.353 0.003 RESID 60 (L): -1.573 0.395 -0.264 1.727 0.850 0.204 RESID 61 (N): -0.476 -0.171 0.168 0.549 0.855 0.304 RESID 62 (D): 1.449 -0.064 0.363 0.844 -0.794 0.011 RESID 63 (K): -0.765 0.108 0.986 -3.292 -0.866 0.072 RESID 64 (L): 1.557 -0.360 0.364 -0.372 0.248 0.567 RESID 65 (N): -3.770 0.139 1.017 -0.874 0.312 -0.466 RESID 66 (D): 0.878 0.051 0.458 -0.866 -1.124 -0.451 RESID 67 (Y): -2.308 -0.487 -0.973 1.991 -0.939 0.601 RESID 68 (Y): -2.327 0.405 0.108 -0.657 0.012 -0.851 RESID 69 (A): -1.298 0.015 0.142 -0.693 0.770 -0.366 RESID 70 (L): -2.031 -0.173 -0.733 -0.203 -0.843 -0.328 RESID 71 (K): -0.017 -0.488 -0.781 0.015 0.114 -1.048 RESID 72 (H): -4.847 0.038 -1.631 -1.429 0.111 -0.636 RESID 73 (V): 0.752 0.184 ----- 0.529 -1.505 -0.065 RESID 74 (P): ----- -0.670 ----- 1.658 -0.014 ----- RESID 75 (K): -2.732 -0.073 1.767 0.513 -0.173 0.509 RESID 76 (C): -2.142 -0.294 -1.319 -2.113 11.608 -0.566 RESID 77 (W): -3.017 0.153 -0.424 -1.290 1.233 -0.228 RESID 78 (A): -3.964 0.167 0.087 0.177 0.623 0.094 RESID 79 (A): -3.384 -0.031 0.506 -0.682 0.753 -0.197 RESID 80 (I): -2.161 0.022 0.143 2.159 1.339 1.226 RESID 81 (Q): 1.039 -0.584 -1.711 0.671 -0.994 -0.045 RESID 82 (P): ----- -0.138 ----- 1.125 -1.039 ----- RESID 83 (F): 0.250 -0.039 -0.101 2.810 0.573 -0.981 RESID 84 (L): -2.942 0.358 2.808 0.622 1.104 0.863 RESID 85 (C): 0.090 -0.168 -0.796 -2.716 12.069 0.780 RESID 86 (A): 0.194 -0.387 0.679 0.772 0.444 0.200 RESID 87 (V): 0.262 0.234 1.242 2.127 1.018 0.365 RESID 88 (F): 0.274 -0.561 1.060 2.538 -0.389 2.004 RESID 89 (K): -4.204 -0.038 10.025 0.712 1.386 0.201 RESID 90 (P): ----- -0.063 ----- 0.327 -0.043 ----- RESID 91 (K): 0.195 0.013 -2.187 2.938 0.118 0.207 RESID 92 (C): 1.741 0.882 -2.258 -4.536 15.530 -0.853 RESID 93 (E): -3.238 -0.175 -1.568 0.832 2.491 1.488 RESID 94 (K): 2.270 -0.042 0.105 0.205 -1.125 0.022 RESID 95 (I): 1.677 -0.082 0.051 -0.397 1.532 0.464 RESID 96 (N): 0.015 -0.191 0.333 0.403 -0.711 0.097 RESID 97 (G): -1.520 ----- 0.080 0.269 ----- 0.378 RESID 98 (E): -0.728 0.082 -0.568 -0.111 0.875 -0.091 RESID 99 (D): -0.631 -0.155 0.666 -0.585 1.134 -0.238 RESID 100 (M): 1.264 -0.391 -1.355 -0.036 -2.007 0.016 RESID 101 (V): 6.560 0.458 -0.683 -1.189 0.220 1.023 RESID 102 (Y): 4.071 -0.574 0.488 1.000 0.335 -0.228 RESID 103 (L): -3.193 0.307 ----- -2.405 0.062 -0.030 RESID 104 (P): ----- 0.098 ----- -0.882 -0.530 ----- RESID 105 (S): -1.634 -0.002 -0.680 -1.486 0.436 -0.623 RESID 106 (Y): -0.178 -0.331 0.763 1.553 0.613 -0.611 RESID 107 (E): -0.562 0.507 -0.971 -0.494 0.294 0.417 RESID 108 (M): -1.464 -0.339 -1.382 0.722 1.437 -0.451 RESID 109 (C): -2.760 0.146 1.535 -0.960 8.365 -0.740 RESID 110 (R): 3.895 -0.728 0.776 1.834 0.157 1.122 RESID 111 (I): -4.159 -0.025 -1.238 0.302 1.861 -0.417 RESID 112 (T): -1.434 -0.389 0.669 0.769 1.433 0.084 RESID 113 (M): 3.794 -0.896 0.403 2.506 -0.622 -0.797 RESID 114 (E): -3.236 0.036 ----- 0.352 -1.936 0.083 RESID 115 (P): ----- -0.049 ----- 1.155 -0.659 ----- RESID 116 (C): -8.022 0.104 -0.455 -4.928 17.868 -1.050 RESID 117 (R): 0.380 -0.724 0.709 1.242 -1.406 -0.611 RESID 118 (I): -1.961 0.030 0.004 1.084 0.716 -0.096 RESID 119 (L): 0.184 0.158 0.510 0.725 2.309 0.568 RESID 120 (Y): 1.534 -0.028 -1.277 -1.886 -1.052 0.229 RESID 121 (N): 2.061 0.216 0.694 -0.610 -1.790 -0.304 RESID 122 (T): -5.553 0.527 2.056 -1.379 3.890 -0.478 RESID 123 (T): -5.162 -0.327 1.479 0.812 -0.545 0.418 RESID 124 (F): -1.047 -0.485 -0.031 2.209 -0.096 0.095 RESID 125 (F): -0.847 -0.480 ----- 0.808 -1.333 -0.563 RESID 126 (P): ----- 0.035 ----- -2.537 0.545 ----- RESID 127 (K): 1.043 -0.591 -0.111 1.024 0.070 0.180 RESID 128 (F): -8.071 -0.132 -2.928 -2.054 -2.505 -0.921 RESID 129 (L): 0.101 1.196 -2.018 -2.421 2.387 -0.217 RESID 130 (R): 0.368 0.293 2.239 -1.913 3.111 -1.174 RESID 131 (C): 1.035 -0.158 1.605 -3.020 4.677 -0.083 RESID 132 (N): -0.249 -0.023 1.010 0.614 -0.753 -0.447 RESID 133 (E): 2.750 -0.162 -0.986 0.755 -1.264 0.342 RESID 134 (T): -1.733 -0.165 -0.613 -0.713 -0.176 -0.241 RESID 135 (L): 3.466 -0.471 0.489 0.809 -0.503 -0.046 RESID 136 (F): -0.959 0.347 4.369 -1.663 0.446 -1.072 RESID 137 (P): ----- 0.206 ----- -1.090 0.064 ----- RESID 138 (T): 1.516 0.524 -0.159 -1.808 1.186 0.217 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 114 Average Difference: 0.855 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 130 Average Difference: 0.058 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.546 ppm Count: 108 Average Difference: -0.228 +/- 1.537 ppm DATA CS_STAT_INFO CA RMS: 1.662 ppm Count: 126 Average Difference: 0.312 +/- 1.639 ppm DATA CS_STAT_INFO CB RMS: 3.507 ppm Count: 122 Average Difference: -0.880 +/- 3.409 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 114 Average Difference: 0.005 +/- 0.565 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 109.825 0.575 RESID 13 (G): C 173.560 173.560 172.578 0.982 RESID 13 (G): CA 45.111 45.111 44.751 0.360 RESID 13 (G): H 8.335 8.335 8.242 0.093 RESID 14 (L): N 121.222 121.222 121.383 -0.161 RESID 14 (L): HA 4.378 4.378 4.645 -0.267 RESID 14 (L): C 177.119 177.119 175.317 1.802 RESID 14 (L): CA 54.838 54.838 54.140 0.698 RESID 14 (L): CB 42.429 42.429 44.365 -1.936 RESID 14 (L): H 7.915 7.915 7.585 0.330 RESID 15 (V): N 123.222 123.222 125.681 -2.459 RESID 15 (V): HA 4.335 4.335 4.126 0.209 RESID 15 (V): C 175.602 175.602 174.289 1.313 RESID 15 (V): CA 59.375 59.375 59.655 -0.280 RESID 15 (V): CB 33.197 33.197 33.051 0.146 RESID 15 (V): H 8.297 8.297 8.563 -0.266 RESID 16 (P): HA 4.379 4.379 4.574 -0.195 RESID 16 (P): CA 62.925 62.925 63.144 -0.219 RESID 16 (P): CB 32.043 32.043 30.945 1.098 RESID 17 (R): N 122.742 122.742 123.566 -0.824 RESID 17 (R): HA 4.219 4.219 4.808 -0.589 RESID 17 (R): C 176.586 176.586 177.530 -0.944 RESID 17 (R): CA 55.479 55.479 54.512 0.967 RESID 17 (R): CB 30.889 30.889 32.261 -1.372 RESID 17 (R): H 8.469 8.469 7.936 0.533 RESID 18 (G): N 111.993 111.993 108.148 3.845 RESID 18 (G): C 174.453 174.453 174.577 -0.124 RESID 18 (G): CA 45.670 45.670 46.481 -0.812 RESID 18 (G): H 8.538 8.538 8.890 -0.352 RESID 19 (S): HA 4.318 4.318 4.450 -0.132 RESID 19 (S): CA 58.480 58.480 58.390 0.090 RESID 19 (S): CB 63.535 63.535 64.283 -0.748 RESID 20 (H): N 120.039 120.039 123.298 -3.259 RESID 20 (H): HA 4.678 4.678 4.862 -0.184 RESID 20 (H): C 174.263 174.263 173.741 0.522 RESID 20 (H): CA 55.889 55.889 56.727 -0.838 RESID 20 (H): CB 32.027 32.027 30.587 1.440 RESID 20 (H): H 8.344 8.344 8.126 0.218 RESID 21 (M): N 120.453 120.453 123.154 -2.701 RESID 21 (M): HA 4.676 4.676 4.605 0.071 RESID 21 (M): C 174.808 174.808 173.927 0.881 RESID 21 (M): CA 54.232 54.232 56.914 -2.682 RESID 21 (M): CB 32.377 32.377 35.433 -3.056 RESID 21 (M): H 8.587 8.587 8.575 0.012 RESID 22 (V): N 112.794 112.794 116.273 -3.479 RESID 22 (V): HA 5.297 5.297 5.079 0.218 RESID 22 (V): C 175.218 175.218 174.679 0.539 RESID 22 (V): CA 57.885 57.885 59.910 -2.025 RESID 22 (V): CB 35.895 35.895 35.546 0.349 RESID 22 (V): H 7.805 7.805 7.820 -0.015 RESID 23 (R): N 117.854 117.854 120.234 -2.380 RESID 23 (R): HA 4.578 4.578 4.561 0.017 RESID 23 (R): C 174.128 174.128 174.666 -0.538 RESID 23 (R): CA 54.192 54.192 54.623 -0.431 RESID 23 (R): CB 34.757 34.757 33.132 1.625 RESID 23 (R): H 8.430 8.430 7.931 0.499 RESID 24 (R): N 124.928 124.928 125.506 -0.578 RESID 24 (R): HA 4.619 4.619 4.432 0.187 RESID 24 (R): C 176.265 176.265 175.493 0.772 RESID 24 (R): CA 57.824 57.824 56.761 1.063 RESID 24 (R): CB 29.913 29.913 28.247 1.666 RESID 24 (R): H 8.569 8.569 8.370 0.200 RESID 25 (A): N 127.390 127.390 125.414 1.976 RESID 25 (A): HA 4.379 4.379 4.693 -0.314 RESID 25 (A): C 174.173 174.173 176.772 -2.599 RESID 25 (A): CA 51.382 51.382 51.087 0.295 RESID 25 (A): CB 23.050 23.050 20.697 2.353 RESID 25 (A): H 8.082 8.082 8.020 0.062 RESID 26 (R): N 116.820 116.820 118.623 -1.803 RESID 26 (R): HA 4.692 4.692 4.418 0.274 RESID 26 (R): C 177.847 177.847 175.016 2.831 RESID 26 (R): CA 55.271 55.271 55.417 -0.146 RESID 26 (R): CB 31.215 31.215 31.705 -0.490 RESID 26 (R): H 8.133 8.133 8.436 -0.303 RESID 27 (C): N 126.567 126.567 119.529 7.038 RESID 27 (C): HA 5.732 5.732 4.960 0.772 RESID 27 (C): C 175.288 175.288 173.274 2.014 RESID 27 (C): CA 51.785 51.785 57.963 -6.178 RESID 27 (C): CB 38.246 38.246 29.384 8.861 RESID 27 (C): H 9.709 9.709 8.336 1.373 RESID 28 (Y): N 120.309 120.309 124.220 -3.911 RESID 28 (Y): HA 5.079 5.079 5.169 -0.090 RESID 28 (Y): CA 54.951 54.951 54.214 0.737 RESID 28 (Y): CB 39.807 39.807 38.979 0.828 RESID 28 (Y): H 8.870 8.870 8.950 -0.080 RESID 29 (P): HA 4.836 4.836 4.848 -0.012 RESID 29 (P): CA 61.773 61.773 62.633 -0.860 RESID 29 (P): CB 31.173 31.173 32.393 -1.220 RESID 30 (T): N 115.177 115.177 118.630 -3.453 RESID 30 (T): HA 4.253 4.253 4.310 -0.057 RESID 30 (T): C 173.688 173.688 175.461 -1.773 RESID 30 (T): CA 61.324 61.324 64.035 -2.711 RESID 30 (T): CB 70.191 70.191 69.277 0.914 RESID 30 (T): H 7.978 7.978 8.724 -0.746 RESID 31 (S): N 116.822 116.822 114.224 2.598 RESID 31 (S): HA 4.702 4.702 4.632 0.070 RESID 31 (S): C 175.079 175.079 175.135 -0.056 RESID 31 (S): CA 57.057 57.057 56.186 0.871 RESID 31 (S): CB 66.020 66.020 64.406 1.614 RESID 31 (S): H 8.451 8.451 8.079 0.372 RESID 32 (N): N 118.803 118.803 119.139 -0.336 RESID 32 (N): HA 4.385 4.385 4.545 -0.160 RESID 32 (N): C 175.705 175.705 175.744 -0.039 RESID 32 (N): CA 55.564 55.564 55.477 0.087 RESID 32 (N): CB 37.637 37.637 38.614 -0.976 RESID 32 (N): H 8.802 8.802 8.874 -0.072 RESID 33 (A): N 118.571 118.571 120.767 -2.196 RESID 33 (A): HA 4.262 4.262 4.330 -0.068 RESID 33 (A): C 179.229 179.229 177.119 2.110 RESID 33 (A): CA 53.087 53.087 53.084 0.003 RESID 33 (A): CB 19.563 19.563 20.055 -0.492 RESID 33 (A): H 8.004 8.004 8.285 -0.281 RESID 34 (T): N 106.312 106.312 110.054 -3.742 RESID 34 (T): HA 4.581 4.581 4.265 0.316 RESID 34 (T): C 175.334 175.334 172.883 2.451 RESID 34 (T): CA 60.586 60.586 61.622 -1.036 RESID 34 (T): CB 70.195 70.195 69.465 0.730 RESID 34 (T): H 7.551 7.551 7.563 -0.012 RESID 35 (N): N 122.599 122.599 123.520 -0.921 RESID 35 (N): HA 4.528 4.528 4.660 -0.132 RESID 35 (N): C 174.221 174.221 174.441 -0.220 RESID 35 (N): CA 52.790 52.790 54.517 -1.727 RESID 35 (N): CB 36.768 36.768 39.507 -2.739 RESID 35 (N): H 7.897 7.897 8.684 -0.787 RESID 36 (T): N 107.151 107.151 117.843 -10.692 RESID 36 (T): HA 4.979 4.979 4.497 0.482 RESID 36 (T): C 173.651 173.651 172.388 1.263 RESID 36 (T): CA 59.011 59.011 61.711 -2.700 RESID 36 (T): CB 72.745 72.745 71.186 1.559 RESID 36 (T): H 7.490 7.490 8.194 -0.704 RESID 37 (C): N 118.809 118.809 124.429 -5.620 RESID 37 (C): HA 4.095 4.095 4.807 -0.712 RESID 37 (C): C 173.688 173.688 173.542 0.146 RESID 37 (C): CA 55.634 55.634 58.548 -2.914 RESID 37 (C): CB 45.854 45.854 28.462 17.392 RESID 37 (C): H 8.632 8.632 8.554 0.078 RESID 38 (F): N 128.190 128.190 125.036 3.154 RESID 38 (F): HA 4.275 4.275 4.179 0.096 RESID 38 (F): C 176.261 176.261 176.580 -0.319 RESID 38 (F): CA 59.067 59.067 58.156 0.911 RESID 38 (F): CB 36.576 36.576 37.554 -0.978 RESID 38 (F): H 9.018 9.018 9.319 -0.301 RESID 39 (G): N 104.504 104.504 107.382 -2.878 RESID 39 (G): C 174.173 174.173 174.312 -0.139 RESID 39 (G): CA 45.112 45.112 45.448 -0.336 RESID 39 (G): H 8.566 8.566 8.543 0.023 RESID 40 (S): N 116.201 116.201 121.730 -5.529 RESID 40 (S): HA 4.529 4.529 4.301 0.228 RESID 40 (S): C 173.873 173.873 174.308 -0.435 RESID 40 (S): CA 57.436 57.436 58.900 -1.464 RESID 40 (S): CB 63.718 63.718 63.443 0.275 RESID 40 (S): H 7.533 7.533 8.108 -0.575 RESID 41 (K): N 127.456 127.456 127.036 0.420 RESID 41 (K): HA 4.056 4.056 4.096 -0.040 RESID 41 (K): C 176.632 176.632 176.286 0.346 RESID 41 (K): CA 56.409 56.409 56.457 -0.048 RESID 41 (K): CB 32.169 32.169 32.819 -0.650 RESID 41 (K): H 8.768 8.768 8.369 0.399 RESID 42 (L): N 128.016 128.016 123.980 4.036 RESID 42 (L): HA 4.120 4.120 4.303 -0.183 RESID 42 (L): CA 52.010 52.010 51.318 0.692 RESID 42 (L): CB 40.680 40.680 40.200 0.480 RESID 42 (L): H 8.304 8.304 8.176 0.128 RESID 43 (P): HA 4.453 4.453 4.190 0.263 RESID 43 (P): CA 62.807 62.807 63.825 -1.018 RESID 43 (P): CB 29.625 29.625 31.547 -1.922 RESID 44 (Y): N 116.871 116.871 114.510 2.361 RESID 44 (Y): HA 4.689 4.689 4.831 -0.142 RESID 44 (Y): C 175.239 175.239 174.869 0.370 RESID 44 (Y): CA 53.718 53.718 54.789 -1.071 RESID 44 (Y): CB 38.637 38.637 40.318 -1.681 RESID 44 (Y): H 6.311 6.311 6.621 -0.310 RESID 45 (E): N 118.221 118.221 119.238 -1.017 RESID 45 (E): HA 4.138 4.138 4.593 -0.455 RESID 45 (E): C 176.282 176.282 174.842 1.440 RESID 45 (E): CA 57.502 57.502 55.922 1.579 RESID 45 (E): CB 31.105 31.105 30.611 0.494 RESID 45 (E): H 8.591 8.591 8.695 -0.104 RESID 46 (L): N 119.826 119.826 119.380 0.446 RESID 46 (L): HA 4.974 4.974 5.323 -0.349 RESID 46 (L): C 175.420 175.420 176.076 -0.656 RESID 46 (L): CA 53.202 53.202 53.214 -0.012 RESID 46 (L): CB 43.587 43.587 45.666 -2.079 RESID 46 (L): H 8.176 8.176 7.565 0.611 RESID 47 (S): N 111.561 111.561 112.784 -1.223 RESID 47 (S): HA 5.020 5.020 4.495 0.525 RESID 47 (S): C 173.833 173.833 172.263 1.570 RESID 47 (S): CA 53.006 53.006 56.852 -3.846 RESID 47 (S): CB 64.691 64.691 65.079 -0.388 RESID 47 (S): H 7.924 7.924 8.385 -0.461 RESID 48 (S): N 111.459 111.459 119.235 -7.776 RESID 48 (S): HA 4.841 4.841 4.809 0.032 RESID 48 (S): C 175.602 175.602 174.601 1.001 RESID 48 (S): CA 57.388 57.388 56.954 0.434 RESID 48 (S): CB 66.333 66.333 63.111 3.223 RESID 48 (S): H 8.628 8.628 8.681 -0.053 RESID 49 (L): N 128.995 128.995 130.080 -1.085 RESID 49 (L): HA 4.383 4.383 4.448 -0.065 RESID 49 (L): C 179.571 179.571 178.336 1.235 RESID 49 (L): CA 56.032 56.032 57.413 -1.381 RESID 49 (L): CB 41.904 41.904 41.773 0.131 RESID 49 (L): H 9.519 9.519 9.331 0.188 RESID 50 (D): N 115.013 115.013 118.854 -3.841 RESID 50 (D): HA 4.168 4.168 4.421 -0.253 RESID 50 (D): C 176.486 176.486 177.787 -1.301 RESID 50 (D): CA 58.352 58.352 56.586 1.766 RESID 50 (D): CB 41.259 41.259 40.742 0.517 RESID 50 (D): H 8.191 8.191 8.221 -0.030 RESID 51 (L): N 118.298 118.298 119.030 -0.732 RESID 51 (L): HA 4.329 4.329 4.301 0.028 RESID 51 (L): C 175.556 175.556 176.073 -0.517 RESID 51 (L): CA 54.483 54.483 55.173 -0.690 RESID 51 (L): CB 39.219 39.219 42.722 -3.503 RESID 51 (L): H 8.732 8.732 7.585 1.147 RESID 52 (T): N 106.427 106.427 109.866 -3.439 RESID 52 (T): HA 2.784 2.784 4.497 -1.713 RESID 52 (T): C 172.812 172.812 173.579 -0.767 RESID 52 (T): CA 58.759 58.759 60.243 -1.484 RESID 52 (T): CB 71.985 71.985 71.275 0.710 RESID 52 (T): H 7.574 7.574 7.462 0.112 RESID 53 (D): HA 4.398 4.398 4.737 -0.339 RESID 53 (D): CA 52.757 52.757 53.019 -0.262 RESID 53 (D): CB 40.737 40.737 40.212 0.525 RESID 54 (F): N 117.929 117.929 118.668 -0.739 RESID 54 (F): HA 4.498 4.498 4.903 -0.405 RESID 54 (F): C 176.169 176.169 175.039 1.130 RESID 54 (F): CA 57.477 57.477 56.187 1.290 RESID 54 (F): CB 39.270 39.270 41.147 -1.877 RESID 54 (F): H 7.575 7.575 7.440 0.135 RESID 55 (H): N 115.333 115.333 117.138 -1.805 RESID 55 (H): HA 4.585 4.585 4.751 -0.166 RESID 55 (H): C 175.080 175.080 174.076 1.004 RESID 55 (H): CA 56.439 56.439 56.244 0.195 RESID 55 (H): CB 31.104 31.104 31.292 -0.188 RESID 55 (H): H 9.230 9.230 8.688 0.542 RESID 56 (T): N 106.891 106.891 111.480 -4.589 RESID 56 (T): HA 4.528 4.528 4.303 0.225 RESID 56 (T): C 173.696 173.696 174.123 -0.427 RESID 56 (T): CA 58.725 58.725 61.375 -2.650 RESID 56 (T): CB 72.851 72.851 69.645 3.206 RESID 56 (T): H 7.343 7.343 7.813 -0.470 RESID 57 (E): N 121.798 121.798 124.348 -2.550 RESID 57 (E): HA 3.611 3.611 3.867 -0.256 RESID 57 (E): C 178.417 178.417 178.234 0.183 RESID 57 (E): CA 59.380 59.380 60.433 -1.053 RESID 57 (E): CB 29.873 29.873 29.642 0.231 RESID 57 (E): H 8.841 8.841 8.768 0.073 RESID 58 (K): N 121.091 121.091 117.987 3.104 RESID 58 (K): HA 3.903 3.903 3.912 -0.009 RESID 58 (K): C 177.745 177.745 178.800 -1.055 RESID 58 (K): CA 59.470 59.470 59.153 0.317 RESID 58 (K): CB 32.130 32.130 31.750 0.380 RESID 58 (K): H 8.307 8.307 7.690 0.617 RESID 59 (E): N 117.790 117.790 119.900 -2.110 RESID 59 (E): HA 3.852 3.852 4.032 -0.180 RESID 59 (E): C 178.051 178.051 178.625 -0.574 RESID 59 (E): CA 59.094 59.094 59.506 -0.412 RESID 59 (E): CB 30.468 30.468 29.468 1.000 RESID 59 (E): H 7.537 7.537 7.864 -0.327 RESID 60 (L): N 118.763 118.763 120.681 -1.918 RESID 60 (L): HA 3.211 3.211 2.436 0.775 RESID 60 (L): C 178.070 178.070 178.305 -0.235 RESID 60 (L): CA 59.007 59.007 56.994 2.013 RESID 60 (L): CB 42.750 42.750 41.554 1.196 RESID 60 (L): H 7.321 7.321 7.024 0.297 RESID 61 (N): N 116.987 116.987 116.832 0.155 RESID 61 (N): HA 4.127 4.127 4.314 -0.187 RESID 61 (N): C 177.689 177.689 177.986 -0.297 RESID 61 (N): CA 57.310 57.310 56.356 0.954 RESID 61 (N): CB 39.288 39.288 38.570 0.718 RESID 61 (N): H 8.335 8.335 7.970 0.365 RESID 62 (D): N 120.935 120.935 120.742 0.193 RESID 62 (D): HA 4.306 4.306 4.389 -0.083 RESID 62 (D): C 178.868 178.868 178.296 0.572 RESID 62 (D): CA 57.510 57.510 57.065 0.445 RESID 62 (D): CB 39.596 39.596 40.342 -0.746 RESID 62 (D): H 8.376 8.376 8.413 -0.037 RESID 63 (K): N 119.626 119.626 120.425 -0.799 RESID 63 (K): HA 4.168 4.168 4.112 0.056 RESID 63 (K): C 179.458 179.458 178.733 0.725 RESID 63 (K): CA 55.698 55.698 59.109 -3.411 RESID 63 (K): CB 31.082 31.082 32.179 -1.097 RESID 63 (K): H 7.748 7.748 8.038 -0.290 RESID 64 (L): N 120.255 120.255 119.118 1.137 RESID 64 (L): HA 3.688 3.688 4.059 -0.371 RESID 64 (L): C 178.732 178.732 178.576 0.156 RESID 64 (L): CA 57.722 57.722 57.961 -0.238 RESID 64 (L): CB 41.236 41.236 41.112 0.124 RESID 64 (L): H 8.221 8.221 7.575 0.646 RESID 65 (N): N 113.630 113.630 117.660 -4.030 RESID 65 (N): HA 4.580 4.580 4.476 0.104 RESID 65 (N): C 178.394 178.394 177.709 0.685 RESID 65 (N): CA 55.628 55.628 56.546 -0.918 RESID 65 (N): CB 38.269 38.269 37.844 0.424 RESID 65 (N): H 7.482 7.482 8.068 -0.586 RESID 66 (D): N 120.683 120.683 119.096 1.587 RESID 66 (D): HA 4.482 4.482 4.468 0.014 RESID 66 (D): C 179.095 179.095 178.277 0.818 RESID 66 (D): CA 56.623 56.623 57.517 -0.894 RESID 66 (D): CB 39.883 39.883 40.950 -1.067 RESID 66 (D): H 7.834 7.834 8.448 -0.614 RESID 67 (Y): N 116.512 116.512 118.953 -2.441 RESID 67 (Y): HA 3.984 3.984 4.504 -0.520 RESID 67 (Y): C 176.554 176.554 177.602 -1.048 RESID 67 (Y): CA 62.142 62.142 59.889 2.253 RESID 67 (Y): CB 37.436 37.436 38.283 -0.847 RESID 67 (Y): H 8.132 8.132 7.925 0.207 RESID 68 (Y): N 118.786 118.786 121.087 -2.301 RESID 68 (Y): HA 3.632 3.632 3.171 0.461 RESID 68 (Y): C 177.915 177.915 177.787 0.128 RESID 68 (Y): CA 61.395 61.395 61.838 -0.443 RESID 68 (Y): CB 37.345 37.345 37.228 0.117 RESID 68 (Y): H 7.558 7.558 8.262 -0.704 RESID 69 (A): N 120.715 120.715 122.102 -1.387 RESID 69 (A): HA 3.935 3.935 3.901 0.034 RESID 69 (A): C 179.390 179.390 179.279 0.111 RESID 69 (A): CA 54.015 54.015 54.743 -0.728 RESID 69 (A): CB 18.529 18.529 17.796 0.733 RESID 69 (A): H 7.453 7.453 7.776 -0.323 RESID 70 (L): N 117.212 117.212 119.273 -2.061 RESID 70 (L): HA 3.765 3.765 3.949 -0.184 RESID 70 (L): C 177.280 177.280 178.025 -0.745 RESID 70 (L): CA 56.634 56.634 56.930 -0.296 RESID 70 (L): CB 41.045 41.045 41.763 -0.718 RESID 70 (L): H 7.764 7.764 8.180 -0.416 RESID 71 (K): N 118.756 118.756 118.700 0.056 RESID 71 (K): HA 3.039 3.039 3.409 -0.370 RESID 71 (K): C 177.121 177.121 177.835 -0.714 RESID 71 (K): CA 58.865 58.865 58.675 0.190 RESID 71 (K): CB 31.247 31.247 31.038 0.209 RESID 71 (K): H 7.001 7.001 7.982 -0.981 RESID 72 (H): N 113.331 113.331 117.942 -4.611 RESID 72 (H): HA 4.304 4.304 4.276 0.028 RESID 72 (H): C 174.232 174.232 175.896 -1.664 RESID 72 (H): CA 57.245 57.245 57.736 -0.491 RESID 72 (H): CB 30.221 30.221 30.220 0.001 RESID 72 (H): H 6.973 6.973 7.515 -0.542 RESID 73 (V): N 121.486 121.486 120.239 1.247 RESID 73 (V): HA 4.531 4.531 4.453 0.078 RESID 73 (V): CA 59.159 59.159 58.666 0.493 RESID 73 (V): CB 30.604 30.604 31.880 -1.276 RESID 73 (V): H 7.821 7.821 8.028 -0.207 RESID 74 (P): HA 4.070 4.070 4.630 -0.560 RESID 74 (P): CA 66.637 66.637 65.147 1.490 RESID 74 (P): CB 32.212 32.212 32.163 0.049 RESID 75 (K): N 116.832 116.832 117.713 -0.881 RESID 75 (K): HA 4.099 4.099 4.143 -0.044 RESID 75 (K): C 180.048 180.048 177.200 2.848 RESID 75 (K): CA 59.398 59.398 58.720 0.678 RESID 75 (K): CB 31.296 31.296 31.429 -0.133 RESID 75 (K): H 9.234 9.234 8.722 0.512 RESID 76 (C): N 116.333 116.333 117.358 -1.025 RESID 76 (C): HA 4.320 4.320 4.806 -0.486 RESID 76 (C): C 175.012 175.012 175.576 -0.564 RESID 76 (C): CA 58.297 58.297 59.525 -1.228 RESID 76 (C): CB 38.803 38.803 29.355 9.448 RESID 76 (C): H 7.496 7.496 7.601 -0.105 RESID 77 (W): N 119.987 119.987 123.639 -3.652 RESID 77 (W): HA 4.452 4.452 4.358 0.094 RESID 77 (W): C 177.462 177.462 177.634 -0.172 RESID 77 (W): CA 58.821 58.821 60.212 -1.391 RESID 77 (W): CB 30.425 30.425 29.385 1.040 RESID 77 (W): H 8.254 8.254 8.795 -0.541 RESID 78 (A): N 116.093 116.093 119.322 -3.229 RESID 78 (A): HA 3.736 3.736 3.593 0.143 RESID 78 (A): C 178.845 178.845 178.034 0.811 RESID 78 (A): CA 54.188 54.188 53.565 0.623 RESID 78 (A): CB 18.323 18.323 17.873 0.450 RESID 78 (A): H 7.968 7.968 7.700 0.268 RESID 79 (A): N 116.351 116.351 121.316 -4.965 RESID 79 (A): HA 4.147 4.147 4.163 -0.016 RESID 79 (A): C 178.414 178.414 178.529 -0.115 RESID 79 (A): CA 53.243 53.243 54.160 -0.916 RESID 79 (A): CB 19.832 19.832 19.571 0.261 RESID 79 (A): H 6.929 6.929 7.453 -0.524 RESID 80 (I): N 115.150 115.150 117.772 -2.622 RESID 80 (I): HA 4.218 4.218 3.883 0.335 RESID 80 (I): C 176.350 176.350 176.465 -0.115 RESID 80 (I): CA 62.069 62.069 60.500 1.569 RESID 80 (I): CB 39.375 39.375 37.765 1.610 RESID 80 (I): H 8.695 8.695 7.625 1.070 RESID 81 (Q): N 122.564 122.564 121.068 1.496 RESID 81 (Q): HA 3.332 3.332 4.012 -0.680 RESID 81 (Q): C 173.470 173.470 175.336 -1.866 RESID 81 (Q): CA 61.829 61.829 60.801 1.028 RESID 81 (Q): CB 25.973 25.973 26.981 -1.008 RESID 81 (Q): H 7.315 7.315 7.572 -0.257 RESID 82 (P): HA 4.076 4.076 4.243 -0.167 RESID 82 (P): CA 65.894 65.894 64.727 1.167 RESID 82 (P): CB 30.481 30.481 31.530 -1.049 RESID 83 (F): N 119.137 119.137 118.937 0.200 RESID 83 (F): HA 4.289 4.289 4.342 -0.053 RESID 83 (F): C 175.919 175.919 175.739 0.180 RESID 83 (F): CA 59.712 59.712 56.950 2.762 RESID 83 (F): CB 39.329 39.329 38.976 0.353 RESID 83 (F): H 6.892 6.892 7.668 -0.776 RESID 84 (L): N 116.693 116.693 119.755 -3.062 RESID 84 (L): HA 3.611 3.611 3.227 0.384 RESID 84 (L): C 180.297 180.297 177.463 2.834 RESID 84 (L): CA 57.952 57.952 57.191 0.762 RESID 84 (L): CB 41.645 41.645 40.571 1.074 RESID 84 (L): H 8.589 8.589 7.799 0.790 RESID 85 (C): N 115.085 115.085 114.946 0.139 RESID 85 (C): HA 4.127 4.127 4.267 -0.140 RESID 85 (C): C 175.556 175.556 176.326 -0.770 RESID 85 (C): CA 57.678 57.678 60.345 -2.667 RESID 85 (C): CB 39.396 39.396 27.283 12.113 RESID 85 (C): H 8.001 8.001 7.210 0.791 RESID 86 (A): N 121.743 121.743 121.691 0.052 RESID 86 (A): HA 3.922 3.922 4.319 -0.397 RESID 86 (A): C 177.745 177.745 177.112 0.633 RESID 86 (A): CA 54.306 54.306 53.623 0.683 RESID 86 (A): CB 18.778 18.778 18.495 0.283 RESID 86 (A): H 7.671 7.671 7.557 0.114 RESID 87 (V): N 115.667 115.667 115.367 0.300 RESID 87 (V): HA 3.735 3.735 3.556 0.179 RESID 87 (V): C 175.806 175.806 175.083 0.723 RESID 87 (V): CA 64.622 64.622 62.866 1.756 RESID 87 (V): CB 32.936 32.936 31.560 1.376 RESID 87 (V): H 7.460 7.460 7.058 0.402 RESID 88 (F): N 115.306 115.306 116.807 -1.501 RESID 88 (F): HA 4.048 4.048 4.713 -0.665 RESID 88 (F): C 176.192 176.192 175.406 0.786 RESID 88 (F): CA 60.420 60.420 58.414 2.006 RESID 88 (F): CB 40.182 40.182 40.248 -0.066 RESID 88 (F): H 8.930 8.930 6.990 1.940 RESID 89 (K): N 115.470 115.470 119.737 -4.267 RESID 89 (K): HA 4.816 4.816 4.832 -0.016 RESID 89 (K): C 184.176 184.176 174.129 10.047 RESID 89 (K): CA 53.428 53.428 52.696 0.732 RESID 89 (K): CB 33.274 33.274 31.745 1.529 RESID 89 (K): H 7.802 7.802 7.535 0.267 RESID 90 (P): HA 4.250 4.250 4.297 -0.047 RESID 90 (P): CA 62.682 62.682 62.384 0.298 RESID 90 (P): CB 32.358 32.358 32.262 0.096 RESID 91 (K): N 122.391 122.391 123.004 -0.613 RESID 91 (K): HA 3.039 3.039 2.878 0.161 RESID 91 (K): C 173.356 173.356 175.452 -2.096 RESID 91 (K): CA 58.027 58.027 55.899 2.128 RESID 91 (K): CB 31.285 31.285 31.719 -0.434 RESID 91 (K): H 8.537 8.537 8.272 0.265 RESID 92 (C): N 127.562 127.562 126.950 0.612 RESID 92 (C): HA 5.391 5.391 4.704 0.687 RESID 92 (C): C 171.655 171.655 173.618 -1.963 RESID 92 (C): CA 53.804 53.804 57.720 -3.916 RESID 92 (C): CB 41.219 41.219 26.683 14.536 RESID 92 (C): H 7.037 7.037 8.004 -0.967 RESID 93 (E): N 124.483 124.483 127.602 -3.119 RESID 93 (E): HA 4.492 4.492 4.673 -0.181 RESID 93 (E): C 173.371 173.371 174.692 -1.321 RESID 93 (E): CA 54.874 54.874 54.458 0.416 RESID 93 (E): CB 34.630 34.630 32.288 2.342 RESID 93 (E): H 9.401 9.401 7.853 1.548 RESID 94 (K): N 122.694 122.694 120.754 1.940 RESID 94 (K): HA 4.581 4.581 4.773 -0.192 RESID 94 (K): C 176.509 176.509 176.476 0.033 RESID 94 (K): CA 55.856 55.856 55.514 0.341 RESID 94 (K): CB 31.809 31.809 33.028 -1.219 RESID 94 (K): H 8.526 8.526 8.518 0.008 RESID 95 (I): N 128.382 128.382 127.347 1.035 RESID 95 (I): HA 4.049 4.049 4.173 -0.124 RESID 95 (I): C 176.337 176.337 176.079 0.258 RESID 95 (I): CA 60.847 60.847 61.464 -0.617 RESID 95 (I): CB 39.625 39.625 38.220 1.405 RESID 95 (I): H 9.001 9.001 8.567 0.434 RESID 96 (N): N 127.596 127.596 126.466 1.130 RESID 96 (N): HA 4.212 4.212 4.357 -0.145 RESID 96 (N): C 175.496 175.496 175.533 -0.037 RESID 96 (N): CA 53.970 53.970 53.959 0.011 RESID 96 (N): CB 37.238 37.238 36.228 1.010 RESID 96 (N): H 9.474 9.474 9.453 0.021 RESID 97 (G): N 101.656 101.656 104.842 -3.186 RESID 97 (G): C 173.651 173.651 173.422 0.229 RESID 97 (G): CA 45.167 45.167 44.989 0.178 RESID 97 (G): H 8.476 8.476 8.105 0.371 RESID 98 (E): N 120.042 120.042 121.401 -1.359 RESID 98 (E): HA 4.587 4.587 4.483 0.104 RESID 98 (E): C 174.422 174.422 175.069 -0.647 RESID 98 (E): CA 54.294 54.294 54.483 -0.188 RESID 98 (E): CB 32.934 32.934 31.534 1.401 RESID 98 (E): H 7.591 7.591 8.016 -0.425 RESID 99 (D): N 126.603 126.603 126.910 -0.307 RESID 99 (D): HA 4.340 4.340 4.438 -0.098 RESID 99 (D): C 176.214 176.214 175.688 0.526 RESID 99 (D): CA 55.408 55.408 55.889 -0.481 RESID 99 (D): CB 41.629 41.629 40.473 1.156 RESID 99 (D): H 8.489 8.489 8.723 -0.234 RESID 100 (M): N 121.977 121.977 121.550 0.427 RESID 100 (M): HA 4.911 4.911 5.423 -0.512 RESID 100 (M): C 172.900 172.900 174.784 -1.884 RESID 100 (M): CA 53.649 53.649 53.499 0.150 RESID 100 (M): CB 35.529 35.529 36.969 -1.440 RESID 100 (M): H 8.853 8.853 8.729 0.124 RESID 101 (V): N 119.963 119.963 112.459 7.504 RESID 101 (V): HA 4.814 4.814 4.358 0.456 RESID 101 (V): C 172.991 172.991 173.334 -0.343 RESID 101 (V): CA 58.203 58.203 59.905 -1.702 RESID 101 (V): CB 34.629 34.629 35.006 -0.377 RESID 101 (V): H 8.964 8.964 8.002 0.962 RESID 102 (Y): N 125.849 125.849 122.651 3.198 RESID 102 (Y): HA 4.444 4.444 4.935 -0.491 RESID 102 (Y): C 176.464 176.464 176.052 0.412 RESID 102 (Y): CA 57.549 57.549 57.273 0.276 RESID 102 (Y): CB 38.274 38.274 40.181 -1.907 RESID 102 (Y): H 8.137 8.137 7.749 0.388 RESID 103 (L): N 123.151 123.151 121.924 1.227 RESID 103 (L): HA 4.683 4.683 4.955 -0.272 RESID 103 (L): CA 52.426 52.426 51.048 1.378 RESID 103 (L): CB 42.038 42.038 41.807 0.231 RESID 103 (L): H 8.308 8.308 8.000 0.308 RESID 104 (P): HA 4.678 4.678 4.481 0.197 RESID 104 (P): CA 61.704 61.704 62.745 -1.041 RESID 104 (P): CB 32.020 32.020 31.947 0.073 RESID 105 (S): N 113.955 113.955 117.562 -3.607 RESID 105 (S): HA 4.632 4.632 4.568 0.064 RESID 105 (S): C 175.473 175.473 176.010 -0.537 RESID 105 (S): CA 56.324 56.324 57.822 -1.498 RESID 105 (S): CB 65.193 65.193 64.973 0.220 RESID 105 (S): H 7.668 7.668 8.486 -0.818 RESID 106 (Y): N 122.582 122.582 120.365 2.217 RESID 106 (Y): HA 3.724 3.724 4.095 -0.371 RESID 106 (Y): C 178.116 178.116 177.442 0.674 RESID 106 (Y): CA 62.057 62.057 60.572 1.486 RESID 106 (Y): CB 37.925 37.925 37.344 0.581 RESID 106 (Y): H 8.492 8.492 9.095 -0.603 RESID 107 (E): N 118.362 118.362 119.742 -1.380 RESID 107 (E): HA 3.846 3.846 3.543 0.303 RESID 107 (E): C 177.421 177.421 178.888 -1.467 RESID 107 (E): CA 58.867 58.867 59.509 -0.642 RESID 107 (E): CB 28.969 28.969 28.633 0.337 RESID 107 (E): H 8.503 8.503 8.032 0.471 RESID 108 (M): N 116.221 116.221 117.719 -1.498 RESID 108 (M): HA 3.708 3.708 3.948 -0.240 RESID 108 (M): C 176.804 176.804 178.412 -1.608 RESID 108 (M): CA 58.648 58.648 57.926 0.722 RESID 108 (M): CB 33.058 33.058 31.316 1.742 RESID 108 (M): H 7.409 7.409 7.514 -0.105 RESID 109 (C): N 114.131 114.131 116.769 -2.638 RESID 109 (C): HA 3.857 3.857 3.737 0.120 RESID 109 (C): C 178.047 178.047 177.538 0.509 RESID 109 (C): CA 58.737 58.737 60.886 -2.149 RESID 109 (C): CB 35.006 35.006 25.650 9.356 RESID 109 (C): H 6.817 6.817 7.712 -0.895 RESID 110 (R): N 124.629 124.629 119.949 4.680 RESID 110 (R): HA 3.376 3.376 3.993 -0.617 RESID 110 (R): C 179.435 179.435 178.349 1.086 RESID 110 (R): CA 59.641 59.641 58.498 1.143 RESID 110 (R): CB 29.273 29.273 29.355 -0.082 RESID 110 (R): H 8.885 8.885 7.970 0.915 RESID 111 (I): N 113.379 113.379 118.656 -5.277 RESID 111 (I): HA 3.796 3.796 3.702 0.094 RESID 111 (I): C 175.624 175.624 176.457 -0.833 RESID 111 (I): CA 63.811 63.811 64.361 -0.550 RESID 111 (I): CB 38.229 38.229 37.659 0.570 RESID 111 (I): H 7.422 7.422 7.956 -0.534 RESID 112 (T): N 109.403 109.403 108.528 0.875 RESID 112 (T): HA 3.889 3.889 4.251 -0.362 RESID 112 (T): C 175.798 175.798 176.360 -0.562 RESID 112 (T): CA 62.856 62.856 64.019 -1.163 RESID 112 (T): CB 70.168 70.168 69.850 0.318 RESID 112 (T): H 7.574 7.574 7.291 0.283 RESID 113 (M): N 119.638 119.638 121.889 -2.251 RESID 113 (M): HA 3.541 3.541 4.341 -0.800 RESID 113 (M): C 177.174 177.174 178.109 -0.935 RESID 113 (M): CA 60.235 60.235 59.305 0.930 RESID 113 (M): CB 32.338 32.338 32.426 -0.088 RESID 113 (M): H 7.152 7.152 7.451 -0.299 RESID 114 (E): N 117.224 117.224 119.698 -2.474 RESID 114 (E): HA 4.114 4.114 4.095 0.019 RESID 114 (E): CA 60.422 60.422 60.841 -0.419 RESID 114 (E): CB 26.103 26.103 28.148 -2.045 RESID 114 (E): H 8.580 8.580 8.203 0.377 RESID 115 (P): HA 4.304 4.304 4.360 -0.056 RESID 115 (P): CA 65.128 65.128 63.905 1.223 RESID 115 (P): CB 31.141 31.141 32.022 -0.881 RESID 116 (C): N 111.879 111.879 121.350 -9.471 RESID 116 (C): HA 4.679 4.679 4.732 -0.053 RESID 116 (C): C 174.808 174.808 175.913 -1.105 RESID 116 (C): CA 54.060 54.060 58.229 -4.169 RESID 116 (C): CB 42.879 42.879 26.087 16.791 RESID 116 (C): H 7.208 7.208 8.110 -0.902 RESID 117 (R): N 123.750 123.750 125.188 -1.438 RESID 117 (R): HA 3.161 3.161 3.942 -0.781 RESID 117 (R): C 178.210 178.210 176.207 2.003 RESID 117 (R): CA 59.743 59.743 58.611 1.131 RESID 117 (R): CB 29.486 29.486 30.149 -0.663 RESID 117 (R): H 7.436 7.436 8.062 -0.626 RESID 118 (I): N 116.384 116.384 117.973 -1.589 RESID 118 (I): HA 4.000 4.000 3.830 0.170 RESID 118 (I): C 176.577 176.577 176.504 0.073 RESID 118 (I): CA 63.166 63.166 61.359 1.807 RESID 118 (I): CB 37.781 37.781 36.167 1.614 RESID 118 (I): H 8.130 8.130 7.806 0.324 RESID 119 (L): N 119.738 119.738 119.790 -0.052 RESID 119 (L): HA 4.540 4.540 4.471 0.069 RESID 119 (L): C 178.346 178.346 177.611 0.735 RESID 119 (L): CA 54.697 54.697 53.645 1.052 RESID 119 (L): CB 42.872 42.872 39.783 3.089 RESID 119 (L): H 7.771 7.771 7.343 0.428 RESID 120 (Y): N 121.945 121.945 118.951 2.994 RESID 120 (Y): HA 4.125 4.125 4.122 0.003 RESID 120 (Y): C 176.169 176.169 176.410 -0.241 RESID 120 (Y): CA 59.682 59.682 61.065 -1.383 RESID 120 (Y): CB 37.180 37.180 38.706 -1.526 RESID 120 (Y): H 7.886 7.886 7.621 0.265 RESID 121 (N): N 115.992 115.992 110.707 5.285 RESID 121 (N): HA 4.885 4.885 4.724 0.161 RESID 121 (N): C 175.612 175.612 174.792 0.820 RESID 121 (N): CA 52.670 52.670 53.120 -0.450 RESID 121 (N): CB 38.058 38.058 38.348 -0.290 RESID 121 (N): H 8.228 8.228 8.405 -0.177 RESID 122 (T): N 109.094 109.094 116.569 -7.475 RESID 122 (T): HA 4.682 4.682 4.267 0.415 RESID 122 (T): C 175.844 175.844 175.117 0.727 RESID 122 (T): CA 61.815 61.815 62.977 -1.162 RESID 122 (T): CB 72.484 72.484 69.941 2.543 RESID 122 (T): H 7.649 7.649 7.890 -0.241 RESID 123 (T): N 112.067 112.067 121.400 -9.333 RESID 123 (T): HA 4.026 4.026 4.412 -0.386 RESID 123 (T): C 175.033 175.033 173.540 1.493 RESID 123 (T): CA 63.174 63.174 63.955 -0.781 RESID 123 (T): CB 68.529 68.529 67.704 0.825 RESID 123 (T): H 8.261 8.261 8.649 -0.388 RESID 124 (F): N 118.139 118.139 125.726 -7.587 RESID 124 (F): HA 4.153 4.153 4.468 -0.315 RESID 124 (F): C 175.398 175.398 174.374 1.024 RESID 124 (F): CA 59.890 59.890 58.300 1.590 RESID 124 (F): CB 39.668 39.668 41.689 -2.021 RESID 124 (F): H 7.764 7.764 8.199 -0.435 RESID 125 (F): N 118.447 118.447 118.150 0.297 RESID 125 (F): HA 4.662 4.662 5.043 -0.381 RESID 125 (F): CA 56.245 56.245 55.083 1.162 RESID 125 (F): CB 38.810 38.810 39.079 -0.269 RESID 125 (F): H 7.670 7.670 8.063 -0.393 RESID 126 (P): HA 4.398 4.398 4.610 -0.212 RESID 126 (P): CA 62.432 62.432 64.680 -2.248 RESID 126 (P): CB 32.670 32.670 32.599 0.071 RESID 127 (K): N 118.753 118.753 117.795 0.958 RESID 127 (K): HA 3.580 3.580 4.321 -0.741 RESID 127 (K): C 177.977 177.977 179.395 -1.418 RESID 127 (K): CA 60.279 60.279 58.657 1.622 RESID 127 (K): CB 31.599 31.599 31.580 0.019 RESID 127 (K): H 8.565 8.565 8.560 0.005 RESID 128 (F): N 110.638 110.638 119.124 -8.486 RESID 128 (F): HA 4.481 4.481 4.667 -0.186 RESID 128 (F): C 173.946 173.946 174.617 -0.671 RESID 128 (F): CA 57.841 57.841 59.724 -1.883 RESID 128 (F): CB 36.807 36.807 39.754 -2.947 RESID 128 (F): H 6.795 6.795 8.085 -1.290 RESID 129 (L): N 119.653 119.653 121.116 -1.463 RESID 129 (L): HA 4.710 4.710 4.507 0.203 RESID 129 (L): C 175.398 175.398 176.163 -0.765 RESID 129 (L): CA 53.169 53.169 54.286 -1.117 RESID 129 (L): CB 44.901 44.901 42.800 2.101 RESID 129 (L): H 7.204 7.204 7.748 -0.544 RESID 130 (R): N 116.807 116.807 122.228 -5.421 RESID 130 (R): HA 4.328 4.328 4.393 -0.065 RESID 130 (R): C 177.099 177.099 175.310 1.789 RESID 130 (R): CA 55.250 55.250 56.788 -1.538 RESID 130 (R): CB 30.355 30.355 27.707 2.648 RESID 130 (R): H 7.090 7.090 8.495 -1.405 RESID 131 (C): N 117.271 117.271 118.125 -0.854 RESID 131 (C): HA 4.588 4.588 4.649 -0.061 RESID 131 (C): C 175.022 175.022 174.304 0.718 RESID 131 (C): CA 54.449 54.449 58.145 -3.696 RESID 131 (C): CB 34.958 34.958 30.506 4.452 RESID 131 (C): H 8.210 8.210 8.524 -0.314 RESID 132 (N): N 120.232 120.232 119.784 0.448 RESID 132 (N): HA 4.811 4.811 4.569 0.242 RESID 132 (N): C 175.080 175.080 174.224 0.856 RESID 132 (N): CA 53.188 53.188 53.665 -0.477 RESID 132 (N): CB 40.003 40.003 38.989 1.014 RESID 132 (N): H 7.801 7.801 8.571 -0.770 RESID 133 (E): N 123.435 123.435 121.929 1.506 RESID 133 (E): HA 4.225 4.225 4.507 -0.282 RESID 133 (E): C 176.447 176.447 175.757 0.690 RESID 133 (E): CA 57.928 57.928 56.353 1.575 RESID 133 (E): CB 29.822 29.822 32.231 -2.409 RESID 133 (E): H 9.086 9.086 8.417 0.669 RESID 134 (T): N 113.403 113.403 112.721 0.682 RESID 134 (T): HA 3.964 3.964 3.909 0.055 RESID 134 (T): C 174.853 174.853 174.017 0.836 RESID 134 (T): CA 63.694 63.694 63.067 0.627 RESID 134 (T): CB 68.841 68.841 67.554 1.287 RESID 134 (T): H 8.067 8.067 8.615 -0.548 RESID 135 (L): N 121.377 121.377 116.340 5.037 RESID 135 (L): HA 3.964 3.964 4.785 -0.821 RESID 135 (L): C 176.215 176.215 174.799 1.416 RESID 135 (L): CA 55.656 55.656 53.514 2.142 RESID 135 (L): CB 42.291 42.291 44.264 -1.973 RESID 135 (L): H 7.448 7.448 7.235 0.213 RESID 136 (F): N 117.704 117.704 119.117 -1.413 RESID 136 (F): HA 5.202 5.202 4.946 0.256 RESID 136 (F): C 179.412 179.412 174.818 4.594 RESID 136 (F): CA 53.495 53.495 55.295 -1.800 RESID 136 (F): CB 39.248 39.248 38.784 0.464 RESID 136 (F): H 7.542 7.542 8.561 -1.019 RESID 137 (P): HA 4.528 4.528 4.442 0.086 RESID 137 (P): CA 62.949 62.949 64.731 -1.782 RESID 137 (P): CB 32.242 32.242 32.292 -0.050 RESID 138 (T): N 114.025 114.025 112.837 1.188 RESID 138 (T): HA 4.324 4.324 4.027 0.297 RESID 138 (T): C 174.175 174.175 174.743 -0.568 RESID 138 (T): CA 61.863 61.863 64.305 -2.442 RESID 138 (T): CB 69.742 69.742 69.100 0.642 RESID 138 (T): H 8.452 8.452 8.357 0.095 N HA C CA CB H RESID 14 (L): -0.161 -0.267 1.802 0.698 -1.936 0.330 RESID 15 (V): -2.459 0.209 1.313 -0.280 0.146 -0.266 RESID 16 (P): ----- -0.195 ----- -0.219 1.098 ----- RESID 17 (R): -0.824 -0.589 -0.944 0.967 -1.372 0.533 RESID 18 (G): 3.845 ----- -0.124 -0.812 ----- -0.352 RESID 19 (S): ----- -0.132 ----- 0.090 -0.748 ----- RESID 20 (H): -3.259 -0.184 0.522 -0.838 1.440 0.218 RESID 21 (M): -2.701 0.071 0.881 -2.682 -3.056 0.012 RESID 22 (V): -3.479 0.218 0.539 -2.025 0.349 -0.015 RESID 23 (R): -2.380 0.017 -0.538 -0.431 1.625 0.499 RESID 24 (R): -0.578 0.187 0.772 1.063 1.666 0.200 RESID 25 (A): 1.976 -0.314 -2.599 0.295 2.353 0.062 RESID 26 (R): -1.803 0.274 2.831 -0.146 -0.490 -0.303 RESID 27 (C): 7.038 0.772 2.014 -6.178 8.861 1.373 RESID 28 (Y): -3.911 -0.090 ----- 0.737 0.828 -0.080 RESID 29 (P): ----- -0.012 ----- -0.860 -1.220 ----- RESID 30 (T): -3.453 -0.057 -1.773 -2.711 0.914 -0.746 RESID 31 (S): 2.598 0.070 -0.056 0.871 1.614 0.372 RESID 32 (N): -0.336 -0.160 -0.039 0.087 -0.976 -0.072 RESID 33 (A): -2.196 -0.068 2.110 0.003 -0.492 -0.281 RESID 34 (T): -3.742 0.316 2.451 -1.036 0.730 -0.012 RESID 35 (N): -0.921 -0.132 -0.220 -1.727 -2.739 -0.787 RESID 36 (T): -10.692 0.482 1.263 -2.700 1.559 -0.704 RESID 37 (C): -5.620 -0.712 0.146 -2.914 17.392 0.078 RESID 38 (F): 3.154 0.096 -0.319 0.911 -0.978 -0.301 RESID 39 (G): -2.878 ----- -0.139 -0.336 ----- 0.023 RESID 40 (S): -5.529 0.228 -0.435 -1.464 0.275 -0.575 RESID 41 (K): 0.420 -0.040 0.346 -0.048 -0.650 0.399 RESID 42 (L): 4.036 -0.183 ----- 0.692 0.480 0.128 RESID 43 (P): ----- 0.263 ----- -1.018 -1.922 ----- RESID 44 (Y): 2.361 -0.142 0.370 -1.071 -1.681 -0.310 RESID 45 (E): -1.017 -0.455 1.440 1.579 0.494 -0.104 RESID 46 (L): 0.446 -0.349 -0.656 -0.012 -2.079 0.611 RESID 47 (S): -1.223 0.525 1.570 -3.846 -0.388 -0.461 RESID 48 (S): -7.776 0.032 1.001 0.434 3.223 -0.053 RESID 49 (L): -1.085 -0.065 1.235 -1.381 0.131 0.188 RESID 50 (D): -3.841 -0.253 -1.301 1.766 0.517 -0.030 RESID 51 (L): -0.732 0.028 -0.517 -0.690 -3.503 1.147 RESID 52 (T): -3.439 -1.713 -0.767 -1.484 0.710 0.112 RESID 53 (D): ----- -0.339 ----- -0.262 0.525 ----- RESID 54 (F): -0.739 -0.405 1.130 1.290 -1.877 0.135 RESID 55 (H): -1.805 -0.166 1.004 0.195 -0.188 0.542 RESID 56 (T): -4.589 0.225 -0.427 -2.650 3.206 -0.470 RESID 57 (E): -2.550 -0.256 0.183 -1.053 0.231 0.073 RESID 58 (K): 3.104 -0.009 -1.055 0.317 0.380 0.617 RESID 59 (E): -2.110 -0.180 -0.574 -0.412 1.000 -0.327 RESID 60 (L): -1.918 0.775 -0.235 2.013 1.196 0.297 RESID 61 (N): 0.155 -0.187 -0.297 0.954 0.718 0.365 RESID 62 (D): 0.193 -0.083 0.572 0.445 -0.746 -0.037 RESID 63 (K): -0.799 0.056 0.725 -3.411 -1.097 -0.290 RESID 64 (L): 1.137 -0.371 0.156 -0.238 0.124 0.646 RESID 65 (N): -4.030 0.104 0.685 -0.918 0.424 -0.586 RESID 66 (D): 1.587 0.014 0.818 -0.894 -1.067 -0.614 RESID 67 (Y): -2.441 -0.520 -1.048 2.253 -0.847 0.207 RESID 68 (Y): -2.301 0.461 0.128 -0.443 0.117 -0.704 RESID 69 (A): -1.387 0.034 0.111 -0.728 0.733 -0.323 RESID 70 (L): -2.061 -0.184 -0.745 -0.296 -0.718 -0.416 RESID 71 (K): 0.056 -0.370 -0.714 0.190 0.209 -0.981 RESID 72 (H): -4.611 0.028 -1.664 -0.491 0.001 -0.542 RESID 73 (V): 1.247 0.078 ----- 0.493 -1.276 -0.207 RESID 74 (P): ----- -0.560 ----- 1.490 0.049 ----- RESID 75 (K): -0.881 -0.044 2.848 0.678 -0.133 0.512 RESID 76 (C): -1.025 -0.486 -0.564 -1.228 9.448 -0.105 RESID 77 (W): -3.652 0.094 -0.172 -1.391 1.040 -0.541 RESID 78 (A): -3.229 0.143 0.811 0.623 0.450 0.268 RESID 79 (A): -4.965 -0.016 -0.115 -0.916 0.261 -0.524 RESID 80 (I): -2.622 0.335 -0.115 1.569 1.610 1.070 RESID 81 (Q): 1.496 -0.680 -1.866 1.028 -1.008 -0.257 RESID 82 (P): ----- -0.167 ----- 1.167 -1.049 ----- RESID 83 (F): 0.200 -0.053 0.180 2.762 0.353 -0.776 RESID 84 (L): -3.062 0.384 2.834 0.762 1.074 0.790 RESID 85 (C): 0.139 -0.140 -0.770 -2.667 12.113 0.791 RESID 86 (A): 0.052 -0.397 0.633 0.683 0.283 0.114 RESID 87 (V): 0.300 0.179 0.723 1.756 1.376 0.402 RESID 88 (F): -1.501 -0.665 0.786 2.006 -0.066 1.940 RESID 89 (K): -4.267 -0.016 10.047 0.732 1.529 0.267 RESID 90 (P): ----- -0.047 ----- 0.298 0.096 ----- RESID 91 (K): -0.613 0.161 -2.096 2.128 -0.434 0.265 RESID 92 (C): 0.612 0.687 -1.963 -3.916 14.536 -0.967 RESID 93 (E): -3.119 -0.181 -1.321 0.416 2.342 1.548 RESID 94 (K): 1.940 -0.192 0.033 0.341 -1.219 0.008 RESID 95 (I): 1.035 -0.124 0.258 -0.617 1.405 0.434 RESID 96 (N): 1.130 -0.145 -0.037 0.011 1.010 0.021 RESID 97 (G): -3.186 ----- 0.229 0.178 ----- 0.371 RESID 98 (E): -1.359 0.104 -0.647 -0.188 1.401 -0.425 RESID 99 (D): -0.307 -0.098 0.526 -0.481 1.156 -0.234 RESID 100 (M): 0.427 -0.512 -1.884 0.150 -1.440 0.124 RESID 101 (V): 7.504 0.456 -0.343 -1.702 -0.377 0.962 RESID 102 (Y): 3.198 -0.491 0.412 0.276 -1.907 0.388 RESID 103 (L): 1.227 -0.272 ----- 1.378 0.231 0.308 RESID 104 (P): ----- 0.197 ----- -1.041 0.073 ----- RESID 105 (S): -3.607 0.064 -0.537 -1.498 0.220 -0.818 RESID 106 (Y): 2.217 -0.371 0.674 1.486 0.581 -0.603 RESID 107 (E): -1.380 0.303 -1.467 -0.642 0.337 0.471 RESID 108 (M): -1.498 -0.240 -1.608 0.722 1.742 -0.105 RESID 109 (C): -2.638 0.120 0.509 -2.149 9.356 -0.895 RESID 110 (R): 4.680 -0.617 1.086 1.143 -0.082 0.915 RESID 111 (I): -5.277 0.094 -0.833 -0.550 0.570 -0.534 RESID 112 (T): 0.875 -0.362 -0.562 -1.163 0.318 0.283 RESID 113 (M): -2.251 -0.800 -0.935 0.930 -0.088 -0.299 RESID 114 (E): -2.474 0.019 ----- -0.419 -2.045 0.377 RESID 115 (P): ----- -0.056 ----- 1.223 -0.881 ----- RESID 116 (C): -9.471 -0.053 -1.105 -4.169 16.791 -0.902 RESID 117 (R): -1.438 -0.781 2.003 1.131 -0.663 -0.626 RESID 118 (I): -1.589 0.170 0.073 1.807 1.614 0.324 RESID 119 (L): -0.052 0.069 0.735 1.052 3.089 0.428 RESID 120 (Y): 2.994 0.003 -0.241 -1.383 -1.526 0.265 RESID 121 (N): 5.285 0.161 0.820 -0.450 -0.290 -0.177 RESID 122 (T): -7.475 0.415 0.727 -1.162 2.543 -0.241 RESID 123 (T): -9.333 -0.386 1.493 -0.781 0.825 -0.388 RESID 124 (F): -7.587 -0.315 1.024 1.590 -2.021 -0.435 RESID 125 (F): 0.297 -0.381 ----- 1.162 -0.269 -0.393 RESID 126 (P): ----- -0.212 ----- -2.248 0.071 ----- RESID 127 (K): 0.958 -0.741 -1.418 1.622 0.019 0.005 RESID 128 (F): -8.486 -0.186 -0.671 -1.883 -2.947 -1.290 RESID 129 (L): -1.463 0.203 -0.765 -1.117 2.101 -0.544 RESID 130 (R): -5.421 -0.065 1.789 -1.538 2.648 -1.405 RESID 131 (C): -0.854 -0.061 0.718 -3.696 4.452 -0.314 RESID 132 (N): 0.448 0.242 0.856 -0.477 1.014 -0.770 RESID 133 (E): 1.506 -0.282 0.690 1.575 -2.409 0.669 RESID 134 (T): 0.682 0.055 0.836 0.627 1.287 -0.548 RESID 135 (L): 5.037 -0.821 1.416 2.142 -1.973 0.213 RESID 136 (F): -1.413 0.256 4.594 -1.800 0.464 -1.019 RESID 137 (P): ----- 0.086 ----- -1.782 -0.050 ----- RESID 138 (T): 1.188 0.297 -0.568 -2.442 0.642 0.095 DATA CS_STAT_INFO N RMS: 3.419 ppm Count: 114 Average Difference: 1.189 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 130 Average Difference: 0.070 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.535 ppm Count: 108 Average Difference: -0.275 +/- 1.517 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 126 Average Difference: 0.293 +/- 1.539 ppm DATA CS_STAT_INFO CB RMS: 3.417 ppm Count: 122 Average Difference: -0.843 +/- 3.325 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 114 Average Difference: 0.028 +/- 0.574 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 111.691 -1.291 RESID 13 (G): C 173.560 173.560 173.304 0.256 RESID 13 (G): CA 45.111 45.111 44.967 0.144 RESID 13 (G): H 8.335 8.335 8.420 -0.085 RESID 14 (L): N 121.222 121.222 124.122 -2.900 RESID 14 (L): HA 4.378 4.378 4.451 -0.073 RESID 14 (L): C 177.119 177.119 175.071 2.048 RESID 14 (L): CA 54.838 54.838 54.396 0.442 RESID 14 (L): CB 42.429 42.429 45.223 -2.794 RESID 14 (L): H 7.915 7.915 8.191 -0.276 RESID 15 (V): N 123.222 123.222 120.372 2.850 RESID 15 (V): HA 4.335 4.335 4.527 -0.192 RESID 15 (V): C 175.602 175.602 174.924 0.678 RESID 15 (V): CA 59.375 59.375 58.458 0.917 RESID 15 (V): CB 33.197 33.197 34.982 -1.785 RESID 15 (V): H 8.297 8.297 8.431 -0.134 RESID 16 (P): HA 4.379 4.379 4.432 -0.053 RESID 16 (P): CA 62.925 62.925 63.999 -1.074 RESID 16 (P): CB 32.043 32.043 31.463 0.580 RESID 17 (R): N 122.742 122.742 118.937 3.805 RESID 17 (R): HA 4.219 4.219 4.210 0.009 RESID 17 (R): C 176.586 176.586 176.480 0.106 RESID 17 (R): CA 55.479 55.479 57.390 -1.911 RESID 17 (R): CB 30.889 30.889 30.598 0.291 RESID 17 (R): H 8.469 8.469 8.177 0.292 RESID 18 (G): N 111.993 111.993 106.903 5.090 RESID 18 (G): C 174.453 174.453 173.079 1.374 RESID 18 (G): CA 45.670 45.670 44.499 1.171 RESID 18 (G): H 8.538 8.538 7.799 0.739 RESID 19 (S): HA 4.318 4.318 3.978 0.340 RESID 19 (S): CA 58.480 58.480 59.157 -0.677 RESID 19 (S): CB 63.535 63.535 63.051 0.484 RESID 20 (H): N 120.039 120.039 119.664 0.375 RESID 20 (H): HA 4.678 4.678 4.579 0.099 RESID 20 (H): C 174.263 174.263 174.497 -0.234 RESID 20 (H): CA 55.889 55.889 55.725 0.164 RESID 20 (H): CB 32.027 32.027 27.301 4.726 RESID 20 (H): H 8.344 8.344 8.630 -0.286 RESID 21 (M): N 120.453 120.453 118.819 1.634 RESID 21 (M): HA 4.676 4.676 4.682 -0.006 RESID 21 (M): C 174.808 174.808 174.797 0.011 RESID 21 (M): CA 54.232 54.232 56.507 -2.275 RESID 21 (M): CB 32.377 32.377 35.308 -2.931 RESID 21 (M): H 8.587 8.587 7.932 0.655 RESID 22 (V): N 112.794 112.794 116.580 -3.786 RESID 22 (V): HA 5.297 5.297 5.077 0.220 RESID 22 (V): C 175.218 175.218 174.048 1.170 RESID 22 (V): CA 57.885 57.885 59.660 -1.775 RESID 22 (V): CB 35.895 35.895 35.215 0.680 RESID 22 (V): H 7.805 7.805 7.529 0.276 RESID 23 (R): N 117.854 117.854 121.532 -3.678 RESID 23 (R): HA 4.578 4.578 4.680 -0.102 RESID 23 (R): C 174.128 174.128 174.506 -0.378 RESID 23 (R): CA 54.192 54.192 54.636 -0.444 RESID 23 (R): CB 34.757 34.757 33.467 1.290 RESID 23 (R): H 8.430 8.430 7.790 0.640 RESID 24 (R): N 124.928 124.928 123.248 1.680 RESID 24 (R): HA 4.619 4.619 4.391 0.228 RESID 24 (R): C 176.265 176.265 175.468 0.797 RESID 24 (R): CA 57.824 57.824 56.297 1.527 RESID 24 (R): CB 29.913 29.913 27.838 2.075 RESID 24 (R): H 8.569 8.569 8.591 -0.022 RESID 25 (A): N 127.390 127.390 125.693 1.697 RESID 25 (A): HA 4.379 4.379 4.484 -0.105 RESID 25 (A): C 174.173 174.173 176.669 -2.496 RESID 25 (A): CA 51.382 51.382 51.153 0.230 RESID 25 (A): CB 23.050 23.050 21.023 2.027 RESID 25 (A): H 8.082 8.082 8.087 -0.005 RESID 26 (R): N 116.820 116.820 118.817 -1.997 RESID 26 (R): HA 4.692 4.692 4.412 0.280 RESID 26 (R): C 177.847 177.847 174.606 3.241 RESID 26 (R): CA 55.271 55.271 56.551 -1.280 RESID 26 (R): CB 31.215 31.215 32.025 -0.810 RESID 26 (R): H 8.133 8.133 8.196 -0.063 RESID 27 (C): N 126.567 126.567 118.795 7.772 RESID 27 (C): HA 5.732 5.732 4.791 0.941 RESID 27 (C): C 175.288 175.288 173.096 2.192 RESID 27 (C): CA 51.785 51.785 58.101 -6.316 RESID 27 (C): CB 38.246 38.246 29.056 9.190 RESID 27 (C): H 9.709 9.709 8.274 1.435 RESID 28 (Y): N 120.309 120.309 123.643 -3.334 RESID 28 (Y): HA 5.079 5.079 5.167 -0.088 RESID 28 (Y): CA 54.951 54.951 54.164 0.787 RESID 28 (Y): CB 39.807 39.807 38.808 0.999 RESID 28 (Y): H 8.870 8.870 8.916 -0.046 RESID 29 (P): HA 4.836 4.836 4.816 0.020 RESID 29 (P): CA 61.773 61.773 62.763 -0.990 RESID 29 (P): CB 31.173 31.173 32.227 -1.054 RESID 30 (T): N 115.177 115.177 119.848 -4.671 RESID 30 (T): HA 4.253 4.253 4.365 -0.112 RESID 30 (T): C 173.688 173.688 175.565 -1.877 RESID 30 (T): CA 61.324 61.324 64.699 -3.375 RESID 30 (T): CB 70.191 70.191 69.293 0.898 RESID 30 (T): H 7.978 7.978 8.831 -0.853 RESID 31 (S): N 116.822 116.822 114.319 2.503 RESID 31 (S): HA 4.702 4.702 4.665 0.037 RESID 31 (S): C 175.079 175.079 175.020 0.059 RESID 31 (S): CA 57.057 57.057 56.822 0.235 RESID 31 (S): CB 66.020 66.020 64.917 1.103 RESID 31 (S): H 8.451 8.451 8.159 0.292 RESID 32 (N): N 118.803 118.803 119.466 -0.663 RESID 32 (N): HA 4.385 4.385 4.651 -0.266 RESID 32 (N): C 175.705 175.705 175.980 -0.275 RESID 32 (N): CA 55.564 55.564 55.557 0.007 RESID 32 (N): CB 37.637 37.637 38.810 -1.173 RESID 32 (N): H 8.802 8.802 8.710 0.092 RESID 33 (A): N 118.571 118.571 121.042 -2.471 RESID 33 (A): HA 4.262 4.262 4.375 -0.113 RESID 33 (A): C 179.229 179.229 177.401 1.828 RESID 33 (A): CA 53.087 53.087 53.529 -0.442 RESID 33 (A): CB 19.563 19.563 19.391 0.172 RESID 33 (A): H 8.004 8.004 7.849 0.155 RESID 34 (T): N 106.312 106.312 110.642 -4.330 RESID 34 (T): HA 4.581 4.581 4.292 0.289 RESID 34 (T): C 175.334 175.334 173.051 2.283 RESID 34 (T): CA 60.586 60.586 61.494 -0.908 RESID 34 (T): CB 70.195 70.195 69.906 0.288 RESID 34 (T): H 7.551 7.551 7.507 0.044 RESID 35 (N): N 122.599 122.599 121.651 0.948 RESID 35 (N): HA 4.528 4.528 4.750 -0.222 RESID 35 (N): C 174.221 174.221 174.208 0.013 RESID 35 (N): CA 52.790 52.790 53.164 -0.374 RESID 35 (N): CB 36.768 36.768 39.902 -3.134 RESID 35 (N): H 7.897 7.897 8.442 -0.545 RESID 36 (T): N 107.151 107.151 113.839 -6.688 RESID 36 (T): HA 4.979 4.979 4.491 0.488 RESID 36 (T): C 173.651 173.651 172.398 1.253 RESID 36 (T): CA 59.011 59.011 60.893 -1.882 RESID 36 (T): CB 72.745 72.745 71.466 1.279 RESID 36 (T): H 7.490 7.490 8.082 -0.592 RESID 37 (C): N 118.809 118.809 123.475 -4.666 RESID 37 (C): HA 4.095 4.095 4.962 -0.867 RESID 37 (C): C 173.688 173.688 174.186 -0.498 RESID 37 (C): CA 55.634 55.634 58.945 -3.311 RESID 37 (C): CB 45.854 45.854 28.325 17.529 RESID 37 (C): H 8.632 8.632 8.421 0.211 RESID 38 (F): N 128.190 128.190 126.059 2.131 RESID 38 (F): HA 4.275 4.275 4.251 0.024 RESID 38 (F): C 176.261 176.261 175.758 0.503 RESID 38 (F): CA 59.067 59.067 58.344 0.723 RESID 38 (F): CB 36.576 36.576 37.302 -0.726 RESID 38 (F): H 9.018 9.018 9.481 -0.463 RESID 39 (G): N 104.504 104.504 104.734 -0.230 RESID 39 (G): C 174.173 174.173 174.318 -0.145 RESID 39 (G): CA 45.112 45.112 44.957 0.155 RESID 39 (G): H 8.566 8.566 8.347 0.219 RESID 40 (S): N 116.201 116.201 120.419 -4.218 RESID 40 (S): HA 4.529 4.529 4.453 0.076 RESID 40 (S): C 173.873 173.873 174.205 -0.332 RESID 40 (S): CA 57.436 57.436 58.148 -0.712 RESID 40 (S): CB 63.718 63.718 63.685 0.033 RESID 40 (S): H 7.533 7.533 7.939 -0.406 RESID 41 (K): N 127.456 127.456 128.090 -0.634 RESID 41 (K): HA 4.056 4.056 4.176 -0.120 RESID 41 (K): C 176.632 176.632 176.293 0.339 RESID 41 (K): CA 56.409 56.409 57.023 -0.614 RESID 41 (K): CB 32.169 32.169 32.701 -0.532 RESID 41 (K): H 8.768 8.768 8.475 0.293 RESID 42 (L): N 128.016 128.016 125.903 2.113 RESID 42 (L): HA 4.120 4.120 4.204 -0.084 RESID 42 (L): CA 52.010 52.010 51.226 0.784 RESID 42 (L): CB 40.680 40.680 40.276 0.404 RESID 42 (L): H 8.304 8.304 8.318 -0.014 RESID 43 (P): HA 4.453 4.453 4.238 0.215 RESID 43 (P): CA 62.807 62.807 63.828 -1.021 RESID 43 (P): CB 29.625 29.625 31.811 -2.186 RESID 44 (Y): N 116.871 116.871 114.282 2.589 RESID 44 (Y): HA 4.689 4.689 4.831 -0.142 RESID 44 (Y): C 175.239 175.239 175.259 -0.020 RESID 44 (Y): CA 53.718 53.718 54.700 -0.982 RESID 44 (Y): CB 38.637 38.637 40.295 -1.659 RESID 44 (Y): H 6.311 6.311 6.653 -0.342 RESID 45 (E): N 118.221 118.221 120.156 -1.935 RESID 45 (E): HA 4.138 4.138 4.512 -0.374 RESID 45 (E): C 176.282 176.282 174.999 1.283 RESID 45 (E): CA 57.502 57.502 55.970 1.532 RESID 45 (E): CB 31.105 31.105 30.652 0.453 RESID 45 (E): H 8.591 8.591 8.761 -0.170 RESID 46 (L): N 119.826 119.826 119.283 0.543 RESID 46 (L): HA 4.974 4.974 5.338 -0.364 RESID 46 (L): C 175.420 175.420 175.832 -0.412 RESID 46 (L): CA 53.202 53.202 53.359 -0.157 RESID 46 (L): CB 43.587 43.587 45.491 -1.904 RESID 46 (L): H 8.176 8.176 7.659 0.517 RESID 47 (S): N 111.561 111.561 112.340 -0.779 RESID 47 (S): HA 5.020 5.020 4.508 0.512 RESID 47 (S): C 173.833 173.833 172.176 1.657 RESID 47 (S): CA 53.006 53.006 57.099 -4.093 RESID 47 (S): CB 64.691 64.691 65.196 -0.505 RESID 47 (S): H 7.924 7.924 8.443 -0.519 RESID 48 (S): N 111.459 111.459 120.738 -9.279 RESID 48 (S): HA 4.841 4.841 4.735 0.106 RESID 48 (S): C 175.602 175.602 174.771 0.831 RESID 48 (S): CA 57.388 57.388 56.861 0.527 RESID 48 (S): CB 66.333 66.333 63.013 3.320 RESID 48 (S): H 8.628 8.628 8.707 -0.079 RESID 49 (L): N 128.995 128.995 130.568 -1.573 RESID 49 (L): HA 4.383 4.383 4.416 -0.033 RESID 49 (L): C 179.571 179.571 178.338 1.233 RESID 49 (L): CA 56.032 56.032 56.967 -0.934 RESID 49 (L): CB 41.904 41.904 41.499 0.405 RESID 49 (L): H 9.519 9.519 9.356 0.163 RESID 50 (D): N 115.013 115.013 120.232 -5.219 RESID 50 (D): HA 4.168 4.168 4.396 -0.228 RESID 50 (D): C 176.486 176.486 178.125 -1.639 RESID 50 (D): CA 58.352 58.352 56.636 1.716 RESID 50 (D): CB 41.259 41.259 40.732 0.527 RESID 50 (D): H 8.191 8.191 7.794 0.397 RESID 51 (L): N 118.298 118.298 118.623 -0.325 RESID 51 (L): HA 4.329 4.329 4.087 0.242 RESID 51 (L): C 175.556 175.556 176.775 -1.219 RESID 51 (L): CA 54.483 54.483 56.635 -2.152 RESID 51 (L): CB 39.219 39.219 42.606 -3.387 RESID 51 (L): H 8.732 8.732 7.724 1.008 RESID 52 (T): N 106.427 106.427 108.766 -2.339 RESID 52 (T): HA 2.784 2.784 4.432 -1.648 RESID 52 (T): C 172.812 172.812 173.305 -0.493 RESID 52 (T): CA 58.759 58.759 59.683 -0.924 RESID 52 (T): CB 71.985 71.985 70.874 1.111 RESID 52 (T): H 7.574 7.574 7.500 0.074 RESID 53 (D): HA 4.398 4.398 4.678 -0.280 RESID 53 (D): CA 52.757 52.757 53.951 -1.194 RESID 53 (D): CB 40.737 40.737 41.016 -0.279 RESID 54 (F): N 117.929 117.929 118.413 -0.484 RESID 54 (F): HA 4.498 4.498 4.693 -0.195 RESID 54 (F): C 176.169 176.169 176.297 -0.128 RESID 54 (F): CA 57.477 57.477 58.541 -1.064 RESID 54 (F): CB 39.270 39.270 39.535 -0.265 RESID 54 (F): H 7.575 7.575 7.693 -0.118 RESID 55 (H): N 115.333 115.333 116.745 -1.412 RESID 55 (H): HA 4.585 4.585 4.810 -0.225 RESID 55 (H): C 175.080 175.080 174.047 1.033 RESID 55 (H): CA 56.439 56.439 55.790 0.649 RESID 55 (H): CB 31.104 31.104 31.391 -0.287 RESID 55 (H): H 9.230 9.230 8.841 0.389 RESID 56 (T): N 106.891 106.891 111.940 -5.049 RESID 56 (T): HA 4.528 4.528 4.358 0.170 RESID 56 (T): C 173.696 173.696 173.881 -0.185 RESID 56 (T): CA 58.725 58.725 61.425 -2.700 RESID 56 (T): CB 72.851 72.851 70.369 2.482 RESID 56 (T): H 7.343 7.343 7.444 -0.101 RESID 57 (E): N 121.798 121.798 124.050 -2.252 RESID 57 (E): HA 3.611 3.611 3.928 -0.317 RESID 57 (E): C 178.417 178.417 178.201 0.216 RESID 57 (E): CA 59.380 59.380 60.345 -0.965 RESID 57 (E): CB 29.873 29.873 29.640 0.233 RESID 57 (E): H 8.841 8.841 8.762 0.079 RESID 58 (K): N 121.091 121.091 118.396 2.695 RESID 58 (K): HA 3.903 3.903 3.912 -0.009 RESID 58 (K): C 177.745 177.745 178.517 -0.772 RESID 58 (K): CA 59.470 59.470 59.418 0.052 RESID 58 (K): CB 32.130 32.130 31.744 0.386 RESID 58 (K): H 8.307 8.307 7.705 0.602 RESID 59 (E): N 117.790 117.790 119.753 -1.963 RESID 59 (E): HA 3.852 3.852 3.942 -0.090 RESID 59 (E): C 178.051 178.051 178.570 -0.519 RESID 59 (E): CA 59.094 59.094 58.952 0.142 RESID 59 (E): CB 30.468 30.468 29.207 1.261 RESID 59 (E): H 7.537 7.537 7.516 0.021 RESID 60 (L): N 118.763 118.763 120.305 -1.542 RESID 60 (L): HA 3.211 3.211 2.976 0.235 RESID 60 (L): C 178.070 178.070 178.329 -0.259 RESID 60 (L): CA 59.007 59.007 57.057 1.950 RESID 60 (L): CB 42.750 42.750 41.892 0.859 RESID 60 (L): H 7.321 7.321 7.139 0.182 RESID 61 (N): N 116.987 116.987 117.649 -0.662 RESID 61 (N): HA 4.127 4.127 4.302 -0.175 RESID 61 (N): C 177.689 177.689 177.290 0.399 RESID 61 (N): CA 57.310 57.310 56.528 0.782 RESID 61 (N): CB 39.288 39.288 38.473 0.815 RESID 61 (N): H 8.335 8.335 8.344 -0.009 RESID 62 (D): N 120.935 120.935 119.405 1.530 RESID 62 (D): HA 4.306 4.306 4.424 -0.118 RESID 62 (D): C 178.868 178.868 178.295 0.573 RESID 62 (D): CA 57.510 57.510 56.685 0.825 RESID 62 (D): CB 39.596 39.596 40.584 -0.988 RESID 62 (D): H 8.376 8.376 8.359 0.017 RESID 63 (K): N 119.626 119.626 120.629 -1.003 RESID 63 (K): HA 4.168 4.168 4.068 0.100 RESID 63 (K): C 179.458 179.458 178.446 1.012 RESID 63 (K): CA 55.698 55.698 59.030 -3.332 RESID 63 (K): CB 31.082 31.082 31.985 -0.903 RESID 63 (K): H 7.748 7.748 7.661 0.087 RESID 64 (L): N 120.255 120.255 119.492 0.763 RESID 64 (L): HA 3.688 3.688 3.954 -0.266 RESID 64 (L): C 178.732 178.732 178.941 -0.209 RESID 64 (L): CA 57.722 57.722 57.695 0.027 RESID 64 (L): CB 41.236 41.236 40.994 0.242 RESID 64 (L): H 8.221 8.221 7.299 0.922 RESID 65 (N): N 113.630 113.630 118.013 -4.383 RESID 65 (N): HA 4.580 4.580 4.517 0.063 RESID 65 (N): C 178.394 178.394 177.976 0.418 RESID 65 (N): CA 55.628 55.628 56.582 -0.954 RESID 65 (N): CB 38.269 38.269 37.805 0.464 RESID 65 (N): H 7.482 7.482 8.150 -0.668 RESID 66 (D): N 120.683 120.683 119.298 1.385 RESID 66 (D): HA 4.482 4.482 4.469 0.013 RESID 66 (D): C 179.095 179.095 178.847 0.248 RESID 66 (D): CA 56.623 56.623 57.817 -1.194 RESID 66 (D): CB 39.883 39.883 41.166 -1.283 RESID 66 (D): H 7.834 7.834 8.218 -0.384 RESID 67 (Y): N 116.512 116.512 118.924 -2.412 RESID 67 (Y): HA 3.984 3.984 4.419 -0.435 RESID 67 (Y): C 176.554 176.554 177.161 -0.607 RESID 67 (Y): CA 62.142 62.142 60.095 2.047 RESID 67 (Y): CB 37.436 37.436 38.333 -0.897 RESID 67 (Y): H 8.132 8.132 7.459 0.673 RESID 68 (Y): N 118.786 118.786 120.010 -1.224 RESID 68 (Y): HA 3.632 3.632 3.176 0.456 RESID 68 (Y): C 177.915 177.915 177.839 0.076 RESID 68 (Y): CA 61.395 61.395 61.697 -0.302 RESID 68 (Y): CB 37.345 37.345 37.090 0.255 RESID 68 (Y): H 7.558 7.558 8.399 -0.841 RESID 69 (A): N 120.715 120.715 122.064 -1.349 RESID 69 (A): HA 3.935 3.935 3.959 -0.024 RESID 69 (A): C 179.390 179.390 179.298 0.092 RESID 69 (A): CA 54.015 54.015 54.607 -0.592 RESID 69 (A): CB 18.529 18.529 17.802 0.727 RESID 69 (A): H 7.453 7.453 7.623 -0.170 RESID 70 (L): N 117.212 117.212 118.974 -1.762 RESID 70 (L): HA 3.765 3.765 3.866 -0.101 RESID 70 (L): C 177.280 177.280 178.015 -0.735 RESID 70 (L): CA 56.634 56.634 56.932 -0.298 RESID 70 (L): CB 41.045 41.045 41.628 -0.583 RESID 70 (L): H 7.764 7.764 7.989 -0.225 RESID 71 (K): N 118.756 118.756 118.836 -0.080 RESID 71 (K): HA 3.039 3.039 3.506 -0.467 RESID 71 (K): C 177.121 177.121 177.867 -0.746 RESID 71 (K): CA 58.865 58.865 58.744 0.121 RESID 71 (K): CB 31.247 31.247 31.051 0.196 RESID 71 (K): H 7.001 7.001 7.689 -0.688 RESID 72 (H): N 113.331 113.331 118.423 -5.092 RESID 72 (H): HA 4.304 4.304 4.290 0.014 RESID 72 (H): C 174.232 174.232 176.242 -2.010 RESID 72 (H): CA 57.245 57.245 58.729 -1.484 RESID 72 (H): CB 30.221 30.221 30.105 0.116 RESID 72 (H): H 6.973 6.973 7.597 -0.624 RESID 73 (V): N 121.486 121.486 120.570 0.916 RESID 73 (V): HA 4.531 4.531 4.448 0.083 RESID 73 (V): CA 59.159 59.159 60.107 -0.948 RESID 73 (V): CB 30.604 30.604 32.885 -2.281 RESID 73 (V): H 7.821 7.821 7.843 -0.022 RESID 74 (P): HA 4.070 4.070 4.611 -0.541 RESID 74 (P): CA 66.637 66.637 65.271 1.366 RESID 74 (P): CB 32.212 32.212 32.173 0.039 RESID 75 (K): N 116.832 116.832 120.181 -3.349 RESID 75 (K): HA 4.099 4.099 4.134 -0.035 RESID 75 (K): C 180.048 180.048 177.658 2.390 RESID 75 (K): CA 59.398 59.398 59.256 0.142 RESID 75 (K): CB 31.296 31.296 31.285 0.011 RESID 75 (K): H 9.234 9.234 8.687 0.547 RESID 76 (C): N 116.333 116.333 116.815 -0.482 RESID 76 (C): HA 4.320 4.320 4.674 -0.354 RESID 76 (C): C 175.012 175.012 176.348 -1.336 RESID 76 (C): CA 58.297 58.297 60.634 -2.337 RESID 76 (C): CB 38.803 38.803 27.254 11.549 RESID 76 (C): H 7.496 7.496 8.142 -0.646 RESID 77 (W): N 119.987 119.987 123.154 -3.167 RESID 77 (W): HA 4.452 4.452 4.273 0.179 RESID 77 (W): C 177.462 177.462 177.879 -0.417 RESID 77 (W): CA 58.821 58.821 60.002 -1.181 RESID 77 (W): CB 30.425 30.425 29.278 1.147 RESID 77 (W): H 8.254 8.254 8.594 -0.340 RESID 78 (A): N 116.093 116.093 119.247 -3.154 RESID 78 (A): HA 3.736 3.736 3.557 0.179 RESID 78 (A): C 178.845 178.845 179.131 -0.286 RESID 78 (A): CA 54.188 54.188 53.807 0.381 RESID 78 (A): CB 18.323 18.323 17.807 0.516 RESID 78 (A): H 7.968 7.968 8.086 -0.118 RESID 79 (A): N 116.351 116.351 121.325 -4.974 RESID 79 (A): HA 4.147 4.147 4.187 -0.040 RESID 79 (A): C 178.414 178.414 177.784 0.630 RESID 79 (A): CA 53.243 53.243 54.131 -0.888 RESID 79 (A): CB 19.832 19.832 19.157 0.675 RESID 79 (A): H 6.929 6.929 7.507 -0.578 RESID 80 (I): N 115.150 115.150 117.325 -2.175 RESID 80 (I): HA 4.218 4.218 4.226 -0.008 RESID 80 (I): C 176.350 176.350 176.081 0.269 RESID 80 (I): CA 62.069 62.069 59.702 2.367 RESID 80 (I): CB 39.375 39.375 37.811 1.564 RESID 80 (I): H 8.695 8.695 7.505 1.190 RESID 81 (Q): N 122.564 122.564 121.708 0.856 RESID 81 (Q): HA 3.332 3.332 3.837 -0.505 RESID 81 (Q): C 173.470 173.470 175.047 -1.577 RESID 81 (Q): CA 61.829 61.829 61.244 0.585 RESID 81 (Q): CB 25.973 25.973 26.918 -0.945 RESID 81 (Q): H 7.315 7.315 7.316 -0.001 RESID 82 (P): HA 4.076 4.076 4.149 -0.073 RESID 82 (P): CA 65.894 65.894 64.776 1.118 RESID 82 (P): CB 30.481 30.481 31.523 -1.042 RESID 83 (F): N 119.137 119.137 118.934 0.203 RESID 83 (F): HA 4.289 4.289 4.276 0.013 RESID 83 (F): C 175.919 175.919 176.278 -0.359 RESID 83 (F): CA 59.712 59.712 57.065 2.647 RESID 83 (F): CB 39.329 39.329 38.627 0.702 RESID 83 (F): H 6.892 6.892 7.874 -0.982 RESID 84 (L): N 116.693 116.693 119.799 -3.106 RESID 84 (L): HA 3.611 3.611 3.292 0.319 RESID 84 (L): C 180.297 180.297 177.980 2.317 RESID 84 (L): CA 57.952 57.952 57.995 -0.043 RESID 84 (L): CB 41.645 41.645 40.628 1.017 RESID 84 (L): H 8.589 8.589 7.774 0.815 RESID 85 (C): N 115.085 115.085 115.878 -0.793 RESID 85 (C): HA 4.127 4.127 4.143 -0.016 RESID 85 (C): C 175.556 175.556 176.619 -1.063 RESID 85 (C): CA 57.678 57.678 61.658 -3.980 RESID 85 (C): CB 39.396 39.396 26.645 12.751 RESID 85 (C): H 8.001 8.001 7.267 0.734 RESID 86 (A): N 121.743 121.743 120.861 0.882 RESID 86 (A): HA 3.922 3.922 4.141 -0.219 RESID 86 (A): C 177.745 177.745 177.258 0.487 RESID 86 (A): CA 54.306 54.306 53.746 0.560 RESID 86 (A): CB 18.778 18.778 18.089 0.689 RESID 86 (A): H 7.671 7.671 7.851 -0.180 RESID 87 (V): N 115.667 115.667 116.502 -0.835 RESID 87 (V): HA 3.735 3.735 3.461 0.274 RESID 87 (V): C 175.806 175.806 175.844 -0.038 RESID 87 (V): CA 64.622 64.622 63.349 1.273 RESID 87 (V): CB 32.936 32.936 31.688 1.248 RESID 87 (V): H 7.460 7.460 6.922 0.538 RESID 88 (F): N 115.306 115.306 116.359 -1.053 RESID 88 (F): HA 4.048 4.048 4.619 -0.571 RESID 88 (F): C 176.192 176.192 175.712 0.480 RESID 88 (F): CA 60.420 60.420 58.261 2.159 RESID 88 (F): CB 40.182 40.182 40.380 -0.199 RESID 88 (F): H 8.930 8.930 7.028 1.902 RESID 89 (K): N 115.470 115.470 119.442 -3.972 RESID 89 (K): HA 4.816 4.816 4.784 0.032 RESID 89 (K): C 184.176 184.176 174.450 9.726 RESID 89 (K): CA 53.428 53.428 53.672 -0.244 RESID 89 (K): CB 33.274 33.274 32.597 0.677 RESID 89 (K): H 7.802 7.802 7.675 0.127 RESID 90 (P): HA 4.250 4.250 4.256 -0.006 RESID 90 (P): CA 62.682 62.682 62.376 0.306 RESID 90 (P): CB 32.358 32.358 32.464 -0.106 RESID 91 (K): N 122.391 122.391 120.028 2.363 RESID 91 (K): HA 3.039 3.039 2.732 0.307 RESID 91 (K): C 173.356 173.356 174.871 -1.515 RESID 91 (K): CA 58.027 58.027 55.226 2.801 RESID 91 (K): CB 31.285 31.285 32.064 -0.779 RESID 91 (K): H 8.537 8.537 8.263 0.274 RESID 92 (C): N 127.562 127.562 126.991 0.571 RESID 92 (C): HA 5.391 5.391 4.935 0.456 RESID 92 (C): C 171.655 171.655 173.281 -1.626 RESID 92 (C): CA 53.804 53.804 57.144 -3.340 RESID 92 (C): CB 41.219 41.219 27.555 13.664 RESID 92 (C): H 7.037 7.037 8.204 -1.167 RESID 93 (E): N 124.483 124.483 127.395 -2.912 RESID 93 (E): HA 4.492 4.492 4.723 -0.231 RESID 93 (E): C 173.371 173.371 174.636 -1.265 RESID 93 (E): CA 54.874 54.874 54.666 0.208 RESID 93 (E): CB 34.630 34.630 32.796 1.834 RESID 93 (E): H 9.401 9.401 7.998 1.403 RESID 94 (K): N 122.694 122.694 120.648 2.046 RESID 94 (K): HA 4.581 4.581 4.731 -0.150 RESID 94 (K): C 176.509 176.509 176.456 0.053 RESID 94 (K): CA 55.856 55.856 55.524 0.332 RESID 94 (K): CB 31.809 31.809 33.011 -1.202 RESID 94 (K): H 8.526 8.526 8.529 -0.003 RESID 95 (I): N 128.382 128.382 126.765 1.617 RESID 95 (I): HA 4.049 4.049 4.104 -0.055 RESID 95 (I): C 176.337 176.337 176.069 0.268 RESID 95 (I): CA 60.847 60.847 61.385 -0.538 RESID 95 (I): CB 39.625 39.625 38.074 1.551 RESID 95 (I): H 9.001 9.001 8.579 0.422 RESID 96 (N): N 127.596 127.596 127.498 0.098 RESID 96 (N): HA 4.212 4.212 4.400 -0.188 RESID 96 (N): C 175.496 175.496 175.138 0.358 RESID 96 (N): CA 53.970 53.970 53.569 0.401 RESID 96 (N): CB 37.238 37.238 37.960 -0.722 RESID 96 (N): H 9.474 9.474 9.361 0.113 RESID 97 (G): N 101.656 101.656 103.236 -1.580 RESID 97 (G): C 173.651 173.651 173.524 0.127 RESID 97 (G): CA 45.167 45.167 44.874 0.293 RESID 97 (G): H 8.476 8.476 8.060 0.416 RESID 98 (E): N 120.042 120.042 120.514 -0.472 RESID 98 (E): HA 4.587 4.587 4.501 0.086 RESID 98 (E): C 174.422 174.422 174.972 -0.550 RESID 98 (E): CA 54.294 54.294 54.456 -0.162 RESID 98 (E): CB 32.934 32.934 32.127 0.807 RESID 98 (E): H 7.591 7.591 7.764 -0.173 RESID 99 (D): N 126.603 126.603 127.543 -0.940 RESID 99 (D): HA 4.340 4.340 4.528 -0.188 RESID 99 (D): C 176.214 176.214 175.776 0.438 RESID 99 (D): CA 55.408 55.408 55.858 -0.450 RESID 99 (D): CB 41.629 41.629 40.178 1.451 RESID 99 (D): H 8.489 8.489 8.744 -0.255 RESID 100 (M): N 121.977 121.977 121.575 0.402 RESID 100 (M): HA 4.911 4.911 5.401 -0.490 RESID 100 (M): C 172.900 172.900 174.897 -1.997 RESID 100 (M): CA 53.649 53.649 53.604 0.045 RESID 100 (M): CB 35.529 35.529 36.978 -1.449 RESID 100 (M): H 8.853 8.853 8.853 -0.000 RESID 101 (V): N 119.963 119.963 112.193 7.770 RESID 101 (V): HA 4.814 4.814 4.524 0.290 RESID 101 (V): C 172.991 172.991 173.535 -0.544 RESID 101 (V): CA 58.203 58.203 59.165 -0.962 RESID 101 (V): CB 34.629 34.629 34.825 -0.196 RESID 101 (V): H 8.964 8.964 7.958 1.006 RESID 102 (Y): N 125.849 125.849 119.746 6.103 RESID 102 (Y): HA 4.444 4.444 5.174 -0.730 RESID 102 (Y): C 176.464 176.464 175.739 0.725 RESID 102 (Y): CA 57.549 57.549 57.033 0.515 RESID 102 (Y): CB 38.274 38.274 40.612 -2.338 RESID 102 (Y): H 8.137 8.137 7.833 0.304 RESID 103 (L): N 123.151 123.151 125.154 -2.003 RESID 103 (L): HA 4.683 4.683 4.748 -0.065 RESID 103 (L): CA 52.426 52.426 52.758 -0.332 RESID 103 (L): CB 42.038 42.038 42.746 -0.708 RESID 103 (L): H 8.308 8.308 8.346 -0.038 RESID 104 (P): HA 4.678 4.678 4.630 0.048 RESID 104 (P): CA 61.704 61.704 62.672 -0.968 RESID 104 (P): CB 32.020 32.020 32.574 -0.554 RESID 105 (S): N 113.955 113.955 116.018 -2.063 RESID 105 (S): HA 4.632 4.632 4.578 0.054 RESID 105 (S): C 175.473 175.473 176.151 -0.678 RESID 105 (S): CA 56.324 56.324 57.013 -0.689 RESID 105 (S): CB 65.193 65.193 64.828 0.365 RESID 105 (S): H 7.668 7.668 8.085 -0.417 RESID 106 (Y): N 122.582 122.582 119.844 2.738 RESID 106 (Y): HA 3.724 3.724 4.024 -0.300 RESID 106 (Y): C 178.116 178.116 177.403 0.713 RESID 106 (Y): CA 62.057 62.057 60.961 1.096 RESID 106 (Y): CB 37.925 37.925 37.644 0.281 RESID 106 (Y): H 8.492 8.492 8.994 -0.502 RESID 107 (E): N 118.362 118.362 119.449 -1.087 RESID 107 (E): HA 3.846 3.846 3.592 0.254 RESID 107 (E): C 177.421 177.421 178.666 -1.245 RESID 107 (E): CA 58.867 58.867 59.283 -0.416 RESID 107 (E): CB 28.969 28.969 28.819 0.150 RESID 107 (E): H 8.503 8.503 7.948 0.555 RESID 108 (M): N 116.221 116.221 117.913 -1.692 RESID 108 (M): HA 3.708 3.708 3.928 -0.220 RESID 108 (M): C 176.804 176.804 178.085 -1.281 RESID 108 (M): CA 58.648 58.648 58.282 0.366 RESID 108 (M): CB 33.058 33.058 31.453 1.605 RESID 108 (M): H 7.409 7.409 7.823 -0.414 RESID 109 (C): N 114.131 114.131 116.437 -2.306 RESID 109 (C): HA 3.857 3.857 3.722 0.135 RESID 109 (C): C 178.047 178.047 176.833 1.214 RESID 109 (C): CA 58.737 58.737 60.289 -1.552 RESID 109 (C): CB 35.006 35.006 25.843 9.163 RESID 109 (C): H 6.817 6.817 7.712 -0.895 RESID 110 (R): N 124.629 124.629 121.500 3.129 RESID 110 (R): HA 3.376 3.376 4.029 -0.653 RESID 110 (R): C 179.435 179.435 178.141 1.294 RESID 110 (R): CA 59.641 59.641 59.207 0.434 RESID 110 (R): CB 29.273 29.273 29.632 -0.359 RESID 110 (R): H 8.885 8.885 7.629 1.256 RESID 111 (I): N 113.379 113.379 116.968 -3.589 RESID 111 (I): HA 3.796 3.796 3.794 0.002 RESID 111 (I): C 175.624 175.624 177.458 -1.834 RESID 111 (I): CA 63.811 63.811 63.838 -0.027 RESID 111 (I): CB 38.229 38.229 36.800 1.429 RESID 111 (I): H 7.422 7.422 7.983 -0.561 RESID 112 (T): N 109.403 109.403 109.032 0.371 RESID 112 (T): HA 3.889 3.889 4.267 -0.378 RESID 112 (T): C 175.798 175.798 175.829 -0.031 RESID 112 (T): CA 62.856 62.856 64.043 -1.188 RESID 112 (T): CB 70.168 70.168 69.621 0.547 RESID 112 (T): H 7.574 7.574 7.255 0.319 RESID 113 (M): N 119.638 119.638 120.046 -0.408 RESID 113 (M): HA 3.541 3.541 4.388 -0.847 RESID 113 (M): C 177.174 177.174 177.590 -0.416 RESID 113 (M): CA 60.235 60.235 58.605 1.630 RESID 113 (M): CB 32.338 32.338 33.123 -0.785 RESID 113 (M): H 7.152 7.152 7.212 -0.060 RESID 114 (E): N 117.224 117.224 119.124 -1.900 RESID 114 (E): HA 4.114 4.114 4.143 -0.029 RESID 114 (E): CA 60.422 60.422 59.680 0.742 RESID 114 (E): CB 26.103 26.103 28.500 -2.397 RESID 114 (E): H 8.580 8.580 7.888 0.692 RESID 115 (P): HA 4.304 4.304 4.417 -0.113 RESID 115 (P): CA 65.128 65.128 62.843 2.285 RESID 115 (P): CB 31.141 31.141 32.141 -1.000 RESID 116 (C): N 111.879 111.879 117.255 -5.376 RESID 116 (C): HA 4.679 4.679 4.298 0.381 RESID 116 (C): C 174.808 174.808 177.058 -2.250 RESID 116 (C): CA 54.060 54.060 58.920 -4.860 RESID 116 (C): CB 42.879 42.879 26.128 16.751 RESID 116 (C): H 7.208 7.208 8.366 -1.158 RESID 117 (R): N 123.750 123.750 123.034 0.716 RESID 117 (R): HA 3.161 3.161 3.436 -0.275 RESID 117 (R): C 178.210 178.210 177.010 1.200 RESID 117 (R): CA 59.743 59.743 59.092 0.652 RESID 117 (R): CB 29.486 29.486 30.082 -0.597 RESID 117 (R): H 7.436 7.436 8.675 -1.239 RESID 118 (I): N 116.384 116.384 116.415 -0.031 RESID 118 (I): HA 4.000 4.000 3.713 0.287 RESID 118 (I): C 176.577 176.577 176.779 -0.202 RESID 118 (I): CA 63.166 63.166 62.910 0.257 RESID 118 (I): CB 37.781 37.781 36.529 1.252 RESID 118 (I): H 8.130 8.130 7.854 0.276 RESID 119 (L): N 119.738 119.738 119.628 0.110 RESID 119 (L): HA 4.540 4.540 4.479 0.061 RESID 119 (L): C 178.346 178.346 177.473 0.873 RESID 119 (L): CA 54.697 54.697 53.321 1.376 RESID 119 (L): CB 42.872 42.872 39.574 3.299 RESID 119 (L): H 7.771 7.771 7.734 0.037 RESID 120 (Y): N 121.945 121.945 118.967 2.978 RESID 120 (Y): HA 4.125 4.125 4.146 -0.021 RESID 120 (Y): C 176.169 176.169 175.819 0.350 RESID 120 (Y): CA 59.682 59.682 61.088 -1.406 RESID 120 (Y): CB 37.180 37.180 38.430 -1.250 RESID 120 (Y): H 7.886 7.886 7.786 0.100 RESID 121 (N): N 115.992 115.992 110.407 5.585 RESID 121 (N): HA 4.885 4.885 4.709 0.176 RESID 121 (N): C 175.612 175.612 174.549 1.063 RESID 121 (N): CA 52.670 52.670 53.152 -0.482 RESID 121 (N): CB 38.058 38.058 38.313 -0.256 RESID 121 (N): H 8.228 8.228 8.115 0.113 RESID 122 (T): N 109.094 109.094 118.041 -8.947 RESID 122 (T): HA 4.682 4.682 4.312 0.370 RESID 122 (T): C 175.844 175.844 174.732 1.112 RESID 122 (T): CA 61.815 61.815 62.874 -1.060 RESID 122 (T): CB 72.484 72.484 69.404 3.080 RESID 122 (T): H 7.649 7.649 7.850 -0.201 RESID 123 (T): N 112.067 112.067 121.747 -9.680 RESID 123 (T): HA 4.026 4.026 4.336 -0.310 RESID 123 (T): C 175.033 175.033 174.035 0.998 RESID 123 (T): CA 63.174 63.174 63.506 -0.332 RESID 123 (T): CB 68.529 68.529 68.828 -0.299 RESID 123 (T): H 8.261 8.261 8.657 -0.396 RESID 124 (F): N 118.139 118.139 127.119 -8.980 RESID 124 (F): HA 4.153 4.153 4.565 -0.412 RESID 124 (F): C 175.398 175.398 174.588 0.810 RESID 124 (F): CA 59.890 59.890 57.636 2.254 RESID 124 (F): CB 39.668 39.668 40.483 -0.815 RESID 124 (F): H 7.764 7.764 8.337 -0.573 RESID 125 (F): N 118.447 118.447 120.639 -2.192 RESID 125 (F): HA 4.662 4.662 4.908 -0.246 RESID 125 (F): CA 56.245 56.245 54.870 1.375 RESID 125 (F): CB 38.810 38.810 39.166 -0.356 RESID 125 (F): H 7.670 7.670 7.981 -0.311 RESID 126 (P): HA 4.398 4.398 4.651 -0.253 RESID 126 (P): CA 62.432 62.432 62.589 -0.157 RESID 126 (P): CB 32.670 32.670 32.483 0.186 RESID 127 (K): N 118.753 118.753 119.177 -0.424 RESID 127 (K): HA 3.580 3.580 4.122 -0.542 RESID 127 (K): C 177.977 177.977 178.800 -0.823 RESID 127 (K): CA 60.279 60.279 58.550 1.729 RESID 127 (K): CB 31.599 31.599 31.288 0.311 RESID 127 (K): H 8.565 8.565 8.760 -0.195 RESID 128 (F): N 110.638 110.638 120.636 -9.998 RESID 128 (F): HA 4.481 4.481 4.339 0.142 RESID 128 (F): C 173.946 173.946 176.331 -2.385 RESID 128 (F): CA 57.841 57.841 60.507 -2.666 RESID 128 (F): CB 36.807 36.807 38.792 -1.985 RESID 128 (F): H 6.795 6.795 8.055 -1.260 RESID 129 (L): N 119.653 119.653 118.237 1.416 RESID 129 (L): HA 4.710 4.710 3.474 1.236 RESID 129 (L): C 175.398 175.398 177.019 -1.621 RESID 129 (L): CA 53.169 53.169 55.813 -2.644 RESID 129 (L): CB 44.901 44.901 42.346 2.555 RESID 129 (L): H 7.204 7.204 7.607 -0.403 RESID 130 (R): N 116.807 116.807 115.506 1.301 RESID 130 (R): HA 4.328 4.328 3.989 0.339 RESID 130 (R): C 177.099 177.099 175.288 1.811 RESID 130 (R): CA 55.250 55.250 56.964 -1.714 RESID 130 (R): CB 30.355 30.355 28.546 1.809 RESID 130 (R): H 7.090 7.090 8.164 -1.074 RESID 131 (C): N 117.271 117.271 116.278 0.993 RESID 131 (C): HA 4.588 4.588 4.669 -0.081 RESID 131 (C): C 175.022 175.022 173.723 1.299 RESID 131 (C): CA 54.449 54.449 57.785 -3.336 RESID 131 (C): CB 34.958 34.958 30.351 4.607 RESID 131 (C): H 8.210 8.210 8.186 0.024 RESID 132 (N): N 120.232 120.232 119.695 0.537 RESID 132 (N): HA 4.811 4.811 4.981 -0.170 RESID 132 (N): C 175.080 175.080 174.761 0.319 RESID 132 (N): CA 53.188 53.188 52.366 0.822 RESID 132 (N): CB 40.003 40.003 40.461 -0.458 RESID 132 (N): H 7.801 7.801 8.759 -0.958 RESID 133 (E): N 123.435 123.435 121.850 1.585 RESID 133 (E): HA 4.225 4.225 4.377 -0.152 RESID 133 (E): C 176.447 176.447 176.297 0.150 RESID 133 (E): CA 57.928 57.928 56.785 1.143 RESID 133 (E): CB 29.822 29.822 27.356 2.466 RESID 133 (E): H 9.086 9.086 8.795 0.291 RESID 134 (T): N 113.403 113.403 112.275 1.128 RESID 134 (T): HA 3.964 3.964 3.868 0.096 RESID 134 (T): C 174.853 174.853 174.099 0.754 RESID 134 (T): CA 63.694 63.694 62.991 0.703 RESID 134 (T): CB 68.841 68.841 67.924 0.917 RESID 134 (T): H 8.067 8.067 8.475 -0.408 RESID 135 (L): N 121.377 121.377 120.341 1.036 RESID 135 (L): HA 3.964 3.964 4.013 -0.049 RESID 135 (L): C 176.215 176.215 177.208 -0.993 RESID 135 (L): CA 55.656 55.656 57.407 -1.751 RESID 135 (L): CB 42.291 42.291 41.945 0.346 RESID 135 (L): H 7.448 7.448 8.255 -0.807 RESID 136 (F): N 117.704 117.704 114.736 2.968 RESID 136 (F): HA 5.202 5.202 4.869 0.333 RESID 136 (F): C 179.412 179.412 173.741 5.671 RESID 136 (F): CA 53.495 53.495 55.592 -2.097 RESID 136 (F): CB 39.248 39.248 38.705 0.543 RESID 136 (F): H 7.542 7.542 7.913 -0.371 RESID 137 (P): HA 4.528 4.528 4.529 -0.001 RESID 137 (P): CA 62.949 62.949 64.145 -1.196 RESID 137 (P): CB 32.242 32.242 32.145 0.097 RESID 138 (T): N 114.025 114.025 113.022 1.003 RESID 138 (T): HA 4.324 4.324 4.123 0.201 RESID 138 (T): C 174.175 174.175 175.240 -1.065 RESID 138 (T): CA 61.863 61.863 64.108 -2.244 RESID 138 (T): CB 69.742 69.742 68.960 0.782 RESID 138 (T): H 8.452 8.452 8.350 0.102 N HA C CA CB H RESID 14 (L): -2.900 -0.073 2.048 0.442 -2.794 -0.276 RESID 15 (V): 2.850 -0.192 0.678 0.917 -1.785 -0.134 RESID 16 (P): ----- -0.053 ----- -1.074 0.580 ----- RESID 17 (R): 3.805 0.009 0.106 -1.911 0.291 0.292 RESID 18 (G): 5.090 ----- 1.374 1.171 ----- 0.739 RESID 19 (S): ----- 0.340 ----- -0.677 0.484 ----- RESID 20 (H): 0.375 0.099 -0.234 0.164 4.726 -0.286 RESID 21 (M): 1.634 -0.006 0.011 -2.275 -2.931 0.655 RESID 22 (V): -3.786 0.220 1.170 -1.775 0.680 0.276 RESID 23 (R): -3.678 -0.102 -0.378 -0.444 1.290 0.640 RESID 24 (R): 1.680 0.228 0.797 1.527 2.075 -0.022 RESID 25 (A): 1.697 -0.105 -2.496 0.230 2.027 -0.005 RESID 26 (R): -1.997 0.280 3.241 -1.280 -0.810 -0.063 RESID 27 (C): 7.772 0.941 2.192 -6.316 9.190 1.435 RESID 28 (Y): -3.334 -0.088 ----- 0.787 0.999 -0.046 RESID 29 (P): ----- 0.020 ----- -0.990 -1.054 ----- RESID 30 (T): -4.671 -0.112 -1.877 -3.375 0.898 -0.853 RESID 31 (S): 2.503 0.037 0.059 0.235 1.103 0.292 RESID 32 (N): -0.663 -0.266 -0.275 0.007 -1.173 0.092 RESID 33 (A): -2.471 -0.113 1.828 -0.442 0.172 0.155 RESID 34 (T): -4.330 0.289 2.283 -0.908 0.288 0.044 RESID 35 (N): 0.948 -0.222 0.013 -0.374 -3.134 -0.545 RESID 36 (T): -6.688 0.488 1.253 -1.882 1.279 -0.592 RESID 37 (C): -4.666 -0.867 -0.498 -3.311 17.529 0.211 RESID 38 (F): 2.131 0.024 0.503 0.723 -0.726 -0.463 RESID 39 (G): -0.230 ----- -0.145 0.155 ----- 0.219 RESID 40 (S): -4.218 0.076 -0.332 -0.712 0.033 -0.406 RESID 41 (K): -0.634 -0.120 0.339 -0.614 -0.532 0.293 RESID 42 (L): 2.113 -0.084 ----- 0.784 0.404 -0.014 RESID 43 (P): ----- 0.215 ----- -1.021 -2.186 ----- RESID 44 (Y): 2.589 -0.142 -0.020 -0.982 -1.659 -0.342 RESID 45 (E): -1.935 -0.374 1.283 1.532 0.453 -0.170 RESID 46 (L): 0.543 -0.364 -0.412 -0.157 -1.904 0.517 RESID 47 (S): -0.779 0.512 1.657 -4.093 -0.505 -0.519 RESID 48 (S): -9.279 0.106 0.831 0.527 3.320 -0.079 RESID 49 (L): -1.573 -0.033 1.233 -0.934 0.405 0.163 RESID 50 (D): -5.219 -0.228 -1.639 1.716 0.527 0.397 RESID 51 (L): -0.325 0.242 -1.219 -2.152 -3.387 1.008 RESID 52 (T): -2.339 -1.648 -0.493 -0.924 1.111 0.074 RESID 53 (D): ----- -0.280 ----- -1.194 -0.279 ----- RESID 54 (F): -0.484 -0.195 -0.128 -1.064 -0.265 -0.118 RESID 55 (H): -1.412 -0.225 1.033 0.649 -0.287 0.389 RESID 56 (T): -5.049 0.170 -0.185 -2.700 2.482 -0.101 RESID 57 (E): -2.252 -0.317 0.216 -0.965 0.233 0.079 RESID 58 (K): 2.695 -0.009 -0.772 0.052 0.386 0.602 RESID 59 (E): -1.963 -0.090 -0.519 0.142 1.261 0.021 RESID 60 (L): -1.542 0.235 -0.259 1.950 0.859 0.182 RESID 61 (N): -0.662 -0.175 0.399 0.782 0.815 -0.009 RESID 62 (D): 1.530 -0.118 0.573 0.825 -0.988 0.017 RESID 63 (K): -1.003 0.100 1.012 -3.332 -0.903 0.087 RESID 64 (L): 0.763 -0.266 -0.209 0.027 0.242 0.922 RESID 65 (N): -4.383 0.063 0.418 -0.954 0.464 -0.668 RESID 66 (D): 1.385 0.013 0.248 -1.194 -1.283 -0.384 RESID 67 (Y): -2.412 -0.435 -0.607 2.047 -0.897 0.673 RESID 68 (Y): -1.224 0.456 0.076 -0.302 0.255 -0.841 RESID 69 (A): -1.349 -0.024 0.092 -0.592 0.727 -0.170 RESID 70 (L): -1.762 -0.101 -0.735 -0.298 -0.583 -0.225 RESID 71 (K): -0.080 -0.467 -0.746 0.121 0.196 -0.688 RESID 72 (H): -5.092 0.014 -2.010 -1.484 0.116 -0.624 RESID 73 (V): 0.916 0.083 ----- -0.948 -2.281 -0.022 RESID 74 (P): ----- -0.541 ----- 1.366 0.039 ----- RESID 75 (K): -3.349 -0.035 2.390 0.142 0.011 0.547 RESID 76 (C): -0.482 -0.354 -1.336 -2.337 11.549 -0.646 RESID 77 (W): -3.167 0.179 -0.417 -1.181 1.147 -0.340 RESID 78 (A): -3.154 0.179 -0.286 0.381 0.516 -0.118 RESID 79 (A): -4.974 -0.040 0.630 -0.888 0.675 -0.578 RESID 80 (I): -2.175 -0.008 0.269 2.367 1.564 1.190 RESID 81 (Q): 0.856 -0.505 -1.577 0.585 -0.945 -0.001 RESID 82 (P): ----- -0.073 ----- 1.118 -1.042 ----- RESID 83 (F): 0.203 0.013 -0.359 2.647 0.702 -0.982 RESID 84 (L): -3.106 0.319 2.317 -0.043 1.017 0.815 RESID 85 (C): -0.793 -0.016 -1.063 -3.980 12.751 0.734 RESID 86 (A): 0.882 -0.219 0.487 0.560 0.689 -0.180 RESID 87 (V): -0.835 0.274 -0.038 1.273 1.248 0.538 RESID 88 (F): -1.053 -0.571 0.480 2.159 -0.199 1.902 RESID 89 (K): -3.972 0.032 9.726 -0.244 0.677 0.127 RESID 90 (P): ----- -0.006 ----- 0.306 -0.106 ----- RESID 91 (K): 2.363 0.307 -1.515 2.801 -0.779 0.274 RESID 92 (C): 0.571 0.456 -1.626 -3.340 13.664 -1.167 RESID 93 (E): -2.912 -0.231 -1.265 0.208 1.834 1.403 RESID 94 (K): 2.046 -0.150 0.053 0.332 -1.202 -0.003 RESID 95 (I): 1.617 -0.055 0.268 -0.538 1.551 0.422 RESID 96 (N): 0.098 -0.188 0.358 0.401 -0.722 0.113 RESID 97 (G): -1.580 ----- 0.127 0.293 ----- 0.416 RESID 98 (E): -0.472 0.086 -0.550 -0.162 0.807 -0.173 RESID 99 (D): -0.940 -0.188 0.438 -0.450 1.451 -0.255 RESID 100 (M): 0.402 -0.490 -1.997 0.045 -1.449 -0.000 RESID 101 (V): 7.770 0.290 -0.544 -0.962 -0.196 1.006 RESID 102 (Y): 6.103 -0.730 0.725 0.515 -2.338 0.304 RESID 103 (L): -2.003 -0.065 ----- -0.332 -0.708 -0.038 RESID 104 (P): ----- 0.048 ----- -0.968 -0.554 ----- RESID 105 (S): -2.063 0.054 -0.678 -0.689 0.365 -0.417 RESID 106 (Y): 2.738 -0.300 0.713 1.096 0.281 -0.502 RESID 107 (E): -1.087 0.254 -1.245 -0.416 0.150 0.555 RESID 108 (M): -1.692 -0.220 -1.281 0.366 1.605 -0.414 RESID 109 (C): -2.306 0.135 1.214 -1.552 9.163 -0.895 RESID 110 (R): 3.129 -0.653 1.294 0.434 -0.359 1.256 RESID 111 (I): -3.589 0.002 -1.834 -0.027 1.429 -0.561 RESID 112 (T): 0.371 -0.378 -0.031 -1.188 0.547 0.319 RESID 113 (M): -0.408 -0.847 -0.416 1.630 -0.785 -0.060 RESID 114 (E): -1.900 -0.029 ----- 0.742 -2.397 0.692 RESID 115 (P): ----- -0.113 ----- 2.285 -1.000 ----- RESID 116 (C): -5.376 0.381 -2.250 -4.860 16.751 -1.158 RESID 117 (R): 0.716 -0.275 1.200 0.652 -0.597 -1.239 RESID 118 (I): -0.031 0.287 -0.202 0.257 1.252 0.276 RESID 119 (L): 0.110 0.061 0.873 1.376 3.299 0.037 RESID 120 (Y): 2.978 -0.021 0.350 -1.406 -1.250 0.100 RESID 121 (N): 5.585 0.176 1.063 -0.482 -0.256 0.113 RESID 122 (T): -8.947 0.370 1.112 -1.060 3.080 -0.201 RESID 123 (T): -9.680 -0.310 0.998 -0.332 -0.299 -0.396 RESID 124 (F): -8.980 -0.412 0.810 2.254 -0.815 -0.573 RESID 125 (F): -2.192 -0.246 ----- 1.375 -0.356 -0.311 RESID 126 (P): ----- -0.253 ----- -0.157 0.186 ----- RESID 127 (K): -0.424 -0.542 -0.823 1.729 0.311 -0.195 RESID 128 (F): -9.998 0.142 -2.385 -2.666 -1.985 -1.260 RESID 129 (L): 1.416 1.236 -1.621 -2.644 2.555 -0.403 RESID 130 (R): 1.301 0.339 1.811 -1.714 1.809 -1.074 RESID 131 (C): 0.993 -0.081 1.299 -3.336 4.607 0.024 RESID 132 (N): 0.537 -0.170 0.319 0.822 -0.458 -0.958 RESID 133 (E): 1.585 -0.152 0.150 1.143 2.466 0.291 RESID 134 (T): 1.128 0.096 0.754 0.703 0.917 -0.408 RESID 135 (L): 1.036 -0.049 -0.993 -1.751 0.346 -0.807 RESID 136 (F): 2.968 0.333 5.671 -2.097 0.543 -0.371 RESID 137 (P): ----- -0.001 ----- -1.196 0.097 ----- RESID 138 (T): 1.003 0.201 -1.065 -2.244 0.782 0.102 DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 114 Average Difference: 0.858 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 130 Average Difference: 0.048 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.555 ppm Count: 108 Average Difference: -0.199 +/- 1.549 ppm DATA CS_STAT_INFO CA RMS: 1.609 ppm Count: 126 Average Difference: 0.372 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 3.480 ppm Count: 122 Average Difference: -0.895 +/- 3.377 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 114 Average Difference: 0.012 +/- 0.582 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 111.746 -1.346 RESID 13 (G): C 173.560 173.560 172.165 1.395 RESID 13 (G): CA 45.111 45.111 45.178 -0.067 RESID 13 (G): H 8.335 8.335 8.411 -0.076 RESID 14 (L): N 121.222 121.222 122.184 -0.962 RESID 14 (L): HA 4.378 4.378 4.286 0.092 RESID 14 (L): C 177.119 177.119 176.557 0.562 RESID 14 (L): CA 54.838 54.838 55.028 -0.190 RESID 14 (L): CB 42.429 42.429 42.644 -0.215 RESID 14 (L): H 7.915 7.915 8.261 -0.346 RESID 15 (V): N 123.222 123.222 121.551 1.671 RESID 15 (V): HA 4.335 4.335 4.467 -0.132 RESID 15 (V): C 175.602 175.602 174.376 1.226 RESID 15 (V): CA 59.375 59.375 57.312 2.063 RESID 15 (V): CB 33.197 33.197 34.287 -1.090 RESID 15 (V): H 8.297 8.297 7.852 0.445 RESID 16 (P): HA 4.379 4.379 4.570 -0.191 RESID 16 (P): CA 62.925 62.925 63.294 -0.369 RESID 16 (P): CB 32.043 32.043 30.613 1.430 RESID 17 (R): N 122.742 122.742 121.779 0.963 RESID 17 (R): HA 4.219 4.219 4.405 -0.186 RESID 17 (R): C 176.586 176.586 177.148 -0.562 RESID 17 (R): CA 55.479 55.479 55.522 -0.043 RESID 17 (R): CB 30.889 30.889 31.387 -0.497 RESID 17 (R): H 8.469 8.469 8.219 0.250 RESID 18 (G): N 111.993 111.993 110.229 1.764 RESID 18 (G): C 174.453 174.453 174.219 0.234 RESID 18 (G): CA 45.670 45.670 45.633 0.037 RESID 18 (G): H 8.538 8.538 8.395 0.143 RESID 19 (S): HA 4.318 4.318 4.360 -0.042 RESID 19 (S): CA 58.480 58.480 58.180 0.300 RESID 19 (S): CB 63.535 63.535 63.732 -0.197 RESID 20 (H): N 120.039 120.039 124.080 -4.041 RESID 20 (H): HA 4.678 4.678 4.604 0.074 RESID 20 (H): C 174.263 174.263 174.503 -0.240 RESID 20 (H): CA 55.889 55.889 55.911 -0.022 RESID 20 (H): CB 32.027 32.027 27.481 4.546 RESID 20 (H): H 8.344 8.344 8.717 -0.373 RESID 21 (M): N 120.453 120.453 118.706 1.747 RESID 21 (M): HA 4.676 4.676 4.643 0.033 RESID 21 (M): C 174.808 174.808 174.703 0.105 RESID 21 (M): CA 54.232 54.232 55.083 -0.851 RESID 21 (M): CB 32.377 32.377 33.566 -1.189 RESID 21 (M): H 8.587 8.587 7.575 1.012 RESID 22 (V): N 112.794 112.794 116.283 -3.489 RESID 22 (V): HA 5.297 5.297 4.868 0.429 RESID 22 (V): C 175.218 175.218 174.275 0.943 RESID 22 (V): CA 57.885 57.885 59.788 -1.903 RESID 22 (V): CB 35.895 35.895 35.725 0.170 RESID 22 (V): H 7.805 7.805 7.393 0.412 RESID 23 (R): N 117.854 117.854 120.737 -2.883 RESID 23 (R): HA 4.578 4.578 4.781 -0.203 RESID 23 (R): C 174.128 174.128 174.713 -0.585 RESID 23 (R): CA 54.192 54.192 55.051 -0.859 RESID 23 (R): CB 34.757 34.757 33.474 1.283 RESID 23 (R): H 8.430 8.430 7.975 0.455 RESID 24 (R): N 124.928 124.928 123.844 1.084 RESID 24 (R): HA 4.619 4.619 4.500 0.119 RESID 24 (R): C 176.265 176.265 175.146 1.119 RESID 24 (R): CA 57.824 57.824 56.388 1.436 RESID 24 (R): CB 29.913 29.913 27.981 1.932 RESID 24 (R): H 8.569 8.569 8.252 0.317 RESID 25 (A): N 127.390 127.390 125.904 1.486 RESID 25 (A): HA 4.379 4.379 4.382 -0.003 RESID 25 (A): C 174.173 174.173 176.521 -2.348 RESID 25 (A): CA 51.382 51.382 51.324 0.058 RESID 25 (A): CB 23.050 23.050 20.364 2.686 RESID 25 (A): H 8.082 8.082 8.275 -0.193 RESID 26 (R): N 116.820 116.820 118.461 -1.641 RESID 26 (R): HA 4.692 4.692 4.566 0.126 RESID 26 (R): C 177.847 177.847 174.611 3.236 RESID 26 (R): CA 55.271 55.271 55.992 -0.721 RESID 26 (R): CB 31.215 31.215 32.032 -0.817 RESID 26 (R): H 8.133 8.133 8.165 -0.032 RESID 27 (C): N 126.567 126.567 117.905 8.662 RESID 27 (C): HA 5.732 5.732 4.981 0.751 RESID 27 (C): C 175.288 175.288 172.960 2.328 RESID 27 (C): CA 51.785 51.785 58.035 -6.250 RESID 27 (C): CB 38.246 38.246 29.615 8.631 RESID 27 (C): H 9.709 9.709 8.223 1.486 RESID 28 (Y): N 120.309 120.309 122.727 -2.418 RESID 28 (Y): HA 5.079 5.079 5.121 -0.042 RESID 28 (Y): CA 54.951 54.951 54.386 0.565 RESID 28 (Y): CB 39.807 39.807 38.930 0.877 RESID 28 (Y): H 8.870 8.870 9.056 -0.186 RESID 29 (P): HA 4.836 4.836 4.800 0.036 RESID 29 (P): CA 61.773 61.773 62.774 -1.001 RESID 29 (P): CB 31.173 31.173 32.035 -0.862 RESID 30 (T): N 115.177 115.177 119.773 -4.596 RESID 30 (T): HA 4.253 4.253 4.327 -0.074 RESID 30 (T): C 173.688 173.688 175.484 -1.796 RESID 30 (T): CA 61.324 61.324 64.619 -3.295 RESID 30 (T): CB 70.191 70.191 69.284 0.907 RESID 30 (T): H 7.978 7.978 8.724 -0.746 RESID 31 (S): N 116.822 116.822 114.261 2.561 RESID 31 (S): HA 4.702 4.702 4.614 0.088 RESID 31 (S): C 175.079 175.079 174.709 0.370 RESID 31 (S): CA 57.057 57.057 57.051 0.006 RESID 31 (S): CB 66.020 66.020 64.839 1.181 RESID 31 (S): H 8.451 8.451 8.248 0.203 RESID 32 (N): N 118.803 118.803 120.523 -1.720 RESID 32 (N): HA 4.385 4.385 4.562 -0.177 RESID 32 (N): C 175.705 175.705 175.445 0.260 RESID 32 (N): CA 55.564 55.564 55.853 -0.289 RESID 32 (N): CB 37.637 37.637 38.656 -1.019 RESID 32 (N): H 8.802 8.802 8.778 0.024 RESID 33 (A): N 118.571 118.571 121.020 -2.449 RESID 33 (A): HA 4.262 4.262 4.338 -0.076 RESID 33 (A): C 179.229 179.229 176.755 2.474 RESID 33 (A): CA 53.087 53.087 53.095 -0.008 RESID 33 (A): CB 19.563 19.563 19.170 0.393 RESID 33 (A): H 8.004 8.004 8.268 -0.264 RESID 34 (T): N 106.312 106.312 111.141 -4.829 RESID 34 (T): HA 4.581 4.581 4.296 0.285 RESID 34 (T): C 175.334 175.334 172.776 2.558 RESID 34 (T): CA 60.586 60.586 61.669 -1.083 RESID 34 (T): CB 70.195 70.195 69.528 0.666 RESID 34 (T): H 7.551 7.551 7.500 0.051 RESID 35 (N): N 122.599 122.599 121.383 1.216 RESID 35 (N): HA 4.528 4.528 4.837 -0.309 RESID 35 (N): C 174.221 174.221 173.940 0.281 RESID 35 (N): CA 52.790 52.790 53.256 -0.466 RESID 35 (N): CB 36.768 36.768 39.747 -2.979 RESID 35 (N): H 7.897 7.897 8.414 -0.517 RESID 36 (T): N 107.151 107.151 115.234 -8.083 RESID 36 (T): HA 4.979 4.979 4.452 0.527 RESID 36 (T): C 173.651 173.651 172.237 1.414 RESID 36 (T): CA 59.011 59.011 61.161 -2.151 RESID 36 (T): CB 72.745 72.745 70.907 1.838 RESID 36 (T): H 7.490 7.490 8.098 -0.608 RESID 37 (C): N 118.809 118.809 124.885 -6.076 RESID 37 (C): HA 4.095 4.095 4.582 -0.487 RESID 37 (C): C 173.688 173.688 174.471 -0.783 RESID 37 (C): CA 55.634 55.634 58.101 -2.467 RESID 37 (C): CB 45.854 45.854 26.855 18.999 RESID 37 (C): H 8.632 8.632 8.158 0.474 RESID 38 (F): N 128.190 128.190 127.176 1.014 RESID 38 (F): HA 4.275 4.275 4.289 -0.014 RESID 38 (F): C 176.261 176.261 176.291 -0.030 RESID 38 (F): CA 59.067 59.067 57.883 1.184 RESID 38 (F): CB 36.576 36.576 36.618 -0.042 RESID 38 (F): H 9.018 9.018 9.144 -0.126 RESID 39 (G): N 104.504 104.504 105.410 -0.906 RESID 39 (G): C 174.173 174.173 174.079 0.094 RESID 39 (G): CA 45.112 45.112 45.223 -0.111 RESID 39 (G): H 8.566 8.566 8.553 0.013 RESID 40 (S): N 116.201 116.201 117.901 -1.700 RESID 40 (S): HA 4.529 4.529 4.532 -0.003 RESID 40 (S): C 173.873 173.873 173.912 -0.039 RESID 40 (S): CA 57.436 57.436 57.120 0.316 RESID 40 (S): CB 63.718 63.718 63.688 0.030 RESID 40 (S): H 7.533 7.533 7.825 -0.292 RESID 41 (K): N 127.456 127.456 127.048 0.408 RESID 41 (K): HA 4.056 4.056 4.122 -0.066 RESID 41 (K): C 176.632 176.632 176.347 0.285 RESID 41 (K): CA 56.409 56.409 57.156 -0.747 RESID 41 (K): CB 32.169 32.169 32.365 -0.196 RESID 41 (K): H 8.768 8.768 8.458 0.310 RESID 42 (L): N 128.016 128.016 126.377 1.639 RESID 42 (L): HA 4.120 4.120 4.251 -0.131 RESID 42 (L): CA 52.010 52.010 51.349 0.661 RESID 42 (L): CB 40.680 40.680 40.205 0.475 RESID 42 (L): H 8.304 8.304 8.349 -0.045 RESID 43 (P): HA 4.453 4.453 4.177 0.276 RESID 43 (P): CA 62.807 62.807 63.747 -0.940 RESID 43 (P): CB 29.625 29.625 31.616 -1.991 RESID 44 (Y): N 116.871 116.871 114.290 2.581 RESID 44 (Y): HA 4.689 4.689 4.886 -0.197 RESID 44 (Y): C 175.239 175.239 175.140 0.099 RESID 44 (Y): CA 53.718 53.718 54.919 -1.201 RESID 44 (Y): CB 38.637 38.637 40.547 -1.910 RESID 44 (Y): H 6.311 6.311 6.613 -0.302 RESID 45 (E): N 118.221 118.221 119.111 -0.890 RESID 45 (E): HA 4.138 4.138 4.535 -0.397 RESID 45 (E): C 176.282 176.282 174.856 1.426 RESID 45 (E): CA 57.502 57.502 55.966 1.536 RESID 45 (E): CB 31.105 31.105 30.649 0.456 RESID 45 (E): H 8.591 8.591 8.921 -0.330 RESID 46 (L): N 119.826 119.826 119.064 0.762 RESID 46 (L): HA 4.974 4.974 5.326 -0.352 RESID 46 (L): C 175.420 175.420 175.991 -0.571 RESID 46 (L): CA 53.202 53.202 53.346 -0.144 RESID 46 (L): CB 43.587 43.587 45.464 -1.877 RESID 46 (L): H 8.176 8.176 7.643 0.533 RESID 47 (S): N 111.561 111.561 112.634 -1.073 RESID 47 (S): HA 5.020 5.020 4.499 0.521 RESID 47 (S): C 173.833 173.833 172.113 1.720 RESID 47 (S): CA 53.006 53.006 56.954 -3.948 RESID 47 (S): CB 64.691 64.691 65.283 -0.592 RESID 47 (S): H 7.924 7.924 8.355 -0.431 RESID 48 (S): N 111.459 111.459 118.479 -7.020 RESID 48 (S): HA 4.841 4.841 4.885 -0.044 RESID 48 (S): C 175.602 175.602 175.446 0.156 RESID 48 (S): CA 57.388 57.388 55.627 1.761 RESID 48 (S): CB 66.333 66.333 63.551 2.782 RESID 48 (S): H 8.628 8.628 8.523 0.105 RESID 49 (L): N 128.995 128.995 130.874 -1.879 RESID 49 (L): HA 4.383 4.383 4.343 0.040 RESID 49 (L): C 179.571 179.571 178.474 1.097 RESID 49 (L): CA 56.032 56.032 57.194 -1.161 RESID 49 (L): CB 41.904 41.904 42.030 -0.126 RESID 49 (L): H 9.519 9.519 9.284 0.235 RESID 50 (D): N 115.013 115.013 120.220 -5.207 RESID 50 (D): HA 4.168 4.168 4.352 -0.184 RESID 50 (D): C 176.486 176.486 177.594 -1.108 RESID 50 (D): CA 58.352 58.352 56.782 1.570 RESID 50 (D): CB 41.259 41.259 40.903 0.356 RESID 50 (D): H 8.191 8.191 7.954 0.237 RESID 51 (L): N 118.298 118.298 118.185 0.113 RESID 51 (L): HA 4.329 4.329 4.101 0.228 RESID 51 (L): C 175.556 175.556 177.281 -1.725 RESID 51 (L): CA 54.483 54.483 57.001 -2.518 RESID 51 (L): CB 39.219 39.219 42.414 -3.195 RESID 51 (L): H 8.732 8.732 7.810 0.922 RESID 52 (T): N 106.427 106.427 109.788 -3.361 RESID 52 (T): HA 2.784 2.784 4.466 -1.682 RESID 52 (T): C 172.812 172.812 174.111 -1.299 RESID 52 (T): CA 58.759 58.759 62.836 -4.077 RESID 52 (T): CB 71.985 71.985 70.435 1.550 RESID 52 (T): H 7.574 7.574 7.866 -0.292 RESID 53 (D): HA 4.398 4.398 4.522 -0.124 RESID 53 (D): CA 52.757 52.757 53.909 -1.152 RESID 53 (D): CB 40.737 40.737 41.350 -0.613 RESID 54 (F): N 117.929 117.929 117.576 0.353 RESID 54 (F): HA 4.498 4.498 4.860 -0.362 RESID 54 (F): C 176.169 176.169 174.939 1.230 RESID 54 (F): CA 57.477 57.477 56.565 0.912 RESID 54 (F): CB 39.270 39.270 40.533 -1.263 RESID 54 (F): H 7.575 7.575 7.275 0.300 RESID 55 (H): N 115.333 115.333 117.632 -2.299 RESID 55 (H): HA 4.585 4.585 4.797 -0.212 RESID 55 (H): C 175.080 175.080 175.106 -0.026 RESID 55 (H): CA 56.439 56.439 56.503 -0.064 RESID 55 (H): CB 31.104 31.104 32.348 -1.244 RESID 55 (H): H 9.230 9.230 8.881 0.349 RESID 56 (T): N 106.891 106.891 112.890 -5.999 RESID 56 (T): HA 4.528 4.528 4.449 0.079 RESID 56 (T): C 173.696 173.696 174.375 -0.679 RESID 56 (T): CA 58.725 58.725 59.856 -1.131 RESID 56 (T): CB 72.851 72.851 70.587 2.264 RESID 56 (T): H 7.343 7.343 7.676 -0.333 RESID 57 (E): N 121.798 121.798 124.728 -2.930 RESID 57 (E): HA 3.611 3.611 3.787 -0.176 RESID 57 (E): C 178.417 178.417 178.001 0.416 RESID 57 (E): CA 59.380 59.380 60.718 -1.338 RESID 57 (E): CB 29.873 29.873 29.541 0.332 RESID 57 (E): H 8.841 8.841 8.758 0.083 RESID 58 (K): N 121.091 121.091 118.192 2.899 RESID 58 (K): HA 3.903 3.903 3.929 -0.026 RESID 58 (K): C 177.745 177.745 178.529 -0.784 RESID 58 (K): CA 59.470 59.470 59.313 0.157 RESID 58 (K): CB 32.130 32.130 31.784 0.346 RESID 58 (K): H 8.307 8.307 7.684 0.623 RESID 59 (E): N 117.790 117.790 120.267 -2.477 RESID 59 (E): HA 3.852 3.852 3.988 -0.136 RESID 59 (E): C 178.051 178.051 178.359 -0.308 RESID 59 (E): CA 59.094 59.094 59.278 -0.184 RESID 59 (E): CB 30.468 30.468 29.567 0.901 RESID 59 (E): H 7.537 7.537 7.490 0.047 RESID 60 (L): N 118.763 118.763 120.900 -2.137 RESID 60 (L): HA 3.211 3.211 2.551 0.660 RESID 60 (L): C 178.070 178.070 178.085 -0.015 RESID 60 (L): CA 59.007 59.007 57.457 1.550 RESID 60 (L): CB 42.750 42.750 41.724 1.026 RESID 60 (L): H 7.321 7.321 7.242 0.079 RESID 61 (N): N 116.987 116.987 116.565 0.422 RESID 61 (N): HA 4.127 4.127 4.197 -0.070 RESID 61 (N): C 177.689 177.689 177.424 0.265 RESID 61 (N): CA 57.310 57.310 56.459 0.851 RESID 61 (N): CB 39.288 39.288 38.440 0.848 RESID 61 (N): H 8.335 8.335 8.286 0.049 RESID 62 (D): N 120.935 120.935 118.929 2.006 RESID 62 (D): HA 4.306 4.306 4.467 -0.161 RESID 62 (D): C 178.868 178.868 178.530 0.338 RESID 62 (D): CA 57.510 57.510 56.603 0.907 RESID 62 (D): CB 39.596 39.596 40.569 -0.973 RESID 62 (D): H 8.376 8.376 7.881 0.495 RESID 63 (K): N 119.626 119.626 121.426 -1.800 RESID 63 (K): HA 4.168 4.168 4.103 0.065 RESID 63 (K): C 179.458 179.458 178.724 0.734 RESID 63 (K): CA 55.698 55.698 58.899 -3.201 RESID 63 (K): CB 31.082 31.082 31.939 -0.856 RESID 63 (K): H 7.748 7.748 7.707 0.041 RESID 64 (L): N 120.255 120.255 119.378 0.877 RESID 64 (L): HA 3.688 3.688 3.992 -0.304 RESID 64 (L): C 178.732 178.732 178.429 0.303 RESID 64 (L): CA 57.722 57.722 58.047 -0.325 RESID 64 (L): CB 41.236 41.236 40.889 0.347 RESID 64 (L): H 8.221 8.221 7.883 0.338 RESID 65 (N): N 113.630 113.630 117.800 -4.170 RESID 65 (N): HA 4.580 4.580 4.518 0.062 RESID 65 (N): C 178.394 178.394 177.783 0.611 RESID 65 (N): CA 55.628 55.628 56.416 -0.788 RESID 65 (N): CB 38.269 38.269 37.758 0.511 RESID 65 (N): H 7.482 7.482 7.912 -0.430 RESID 66 (D): N 120.683 120.683 119.493 1.190 RESID 66 (D): HA 4.482 4.482 4.461 0.021 RESID 66 (D): C 179.095 179.095 179.096 -0.001 RESID 66 (D): CA 56.623 56.623 57.818 -1.195 RESID 66 (D): CB 39.883 39.883 41.194 -1.311 RESID 66 (D): H 7.834 7.834 8.395 -0.561 RESID 67 (Y): N 116.512 116.512 120.447 -3.935 RESID 67 (Y): HA 3.984 3.984 4.444 -0.460 RESID 67 (Y): C 176.554 176.554 177.490 -0.936 RESID 67 (Y): CA 62.142 62.142 60.392 1.750 RESID 67 (Y): CB 37.436 37.436 38.130 -0.694 RESID 67 (Y): H 8.132 8.132 7.481 0.651 RESID 68 (Y): N 118.786 118.786 120.148 -1.362 RESID 68 (Y): HA 3.632 3.632 3.090 0.542 RESID 68 (Y): C 177.915 177.915 177.735 0.180 RESID 68 (Y): CA 61.395 61.395 61.623 -0.228 RESID 68 (Y): CB 37.345 37.345 37.022 0.323 RESID 68 (Y): H 7.558 7.558 8.320 -0.762 RESID 69 (A): N 120.715 120.715 121.945 -1.230 RESID 69 (A): HA 3.935 3.935 3.921 0.014 RESID 69 (A): C 179.390 179.390 179.020 0.370 RESID 69 (A): CA 54.015 54.015 54.675 -0.660 RESID 69 (A): CB 18.529 18.529 18.136 0.393 RESID 69 (A): H 7.453 7.453 7.746 -0.293 RESID 70 (L): N 117.212 117.212 118.991 -1.779 RESID 70 (L): HA 3.765 3.765 3.822 -0.057 RESID 70 (L): C 177.280 177.280 178.044 -0.764 RESID 70 (L): CA 56.634 56.634 56.855 -0.221 RESID 70 (L): CB 41.045 41.045 41.607 -0.562 RESID 70 (L): H 7.764 7.764 8.035 -0.271 RESID 71 (K): N 118.756 118.756 118.896 -0.140 RESID 71 (K): HA 3.039 3.039 3.440 -0.401 RESID 71 (K): C 177.121 177.121 177.727 -0.606 RESID 71 (K): CA 58.865 58.865 58.713 0.152 RESID 71 (K): CB 31.247 31.247 31.047 0.200 RESID 71 (K): H 7.001 7.001 7.877 -0.876 RESID 72 (H): N 113.331 113.331 117.487 -4.156 RESID 72 (H): HA 4.304 4.304 4.293 0.011 RESID 72 (H): C 174.232 174.232 176.092 -1.860 RESID 72 (H): CA 57.245 57.245 58.773 -1.528 RESID 72 (H): CB 30.221 30.221 30.210 0.011 RESID 72 (H): H 6.973 6.973 7.551 -0.578 RESID 73 (V): N 121.486 121.486 120.576 0.910 RESID 73 (V): HA 4.531 4.531 4.485 0.046 RESID 73 (V): CA 59.159 59.159 59.334 -0.175 RESID 73 (V): CB 30.604 30.604 33.321 -2.716 RESID 73 (V): H 7.821 7.821 7.980 -0.159 RESID 74 (P): HA 4.070 4.070 4.585 -0.515 RESID 74 (P): CA 66.637 66.637 65.361 1.276 RESID 74 (P): CB 32.212 32.212 32.154 0.058 RESID 75 (K): N 116.832 116.832 117.337 -0.505 RESID 75 (K): HA 4.099 4.099 4.187 -0.088 RESID 75 (K): C 180.048 180.048 177.049 2.999 RESID 75 (K): CA 59.398 59.398 58.703 0.695 RESID 75 (K): CB 31.296 31.296 31.622 -0.326 RESID 75 (K): H 9.234 9.234 8.648 0.586 RESID 76 (C): N 116.333 116.333 117.259 -0.926 RESID 76 (C): HA 4.320 4.320 4.729 -0.409 RESID 76 (C): C 175.012 175.012 176.012 -1.000 RESID 76 (C): CA 58.297 58.297 59.611 -1.314 RESID 76 (C): CB 38.803 38.803 28.913 9.890 RESID 76 (C): H 7.496 7.496 7.464 0.032 RESID 77 (W): N 119.987 119.987 123.480 -3.493 RESID 77 (W): HA 4.452 4.452 4.356 0.096 RESID 77 (W): C 177.462 177.462 177.494 -0.032 RESID 77 (W): CA 58.821 58.821 59.800 -0.979 RESID 77 (W): CB 30.425 30.425 29.530 0.895 RESID 77 (W): H 8.254 8.254 8.658 -0.404 RESID 78 (A): N 116.093 116.093 120.850 -4.757 RESID 78 (A): HA 3.736 3.736 3.472 0.264 RESID 78 (A): C 178.845 178.845 179.118 -0.273 RESID 78 (A): CA 54.188 54.188 54.295 -0.107 RESID 78 (A): CB 18.323 18.323 17.422 0.901 RESID 78 (A): H 7.968 7.968 7.815 0.153 RESID 79 (A): N 116.351 116.351 119.697 -3.346 RESID 79 (A): HA 4.147 4.147 4.113 0.034 RESID 79 (A): C 178.414 178.414 177.719 0.695 RESID 79 (A): CA 53.243 53.243 53.885 -0.642 RESID 79 (A): CB 19.832 19.832 18.661 1.171 RESID 79 (A): H 6.929 6.929 7.960 -1.031 RESID 80 (I): N 115.150 115.150 117.498 -2.348 RESID 80 (I): HA 4.218 4.218 4.329 -0.111 RESID 80 (I): C 176.350 176.350 176.172 0.178 RESID 80 (I): CA 62.069 62.069 59.774 2.295 RESID 80 (I): CB 39.375 39.375 37.992 1.383 RESID 80 (I): H 8.695 8.695 7.514 1.181 RESID 81 (Q): N 122.564 122.564 121.800 0.764 RESID 81 (Q): HA 3.332 3.332 4.029 -0.697 RESID 81 (Q): C 173.470 173.470 175.448 -1.978 RESID 81 (Q): CA 61.829 61.829 61.489 0.341 RESID 81 (Q): CB 25.973 25.973 27.021 -1.048 RESID 81 (Q): H 7.315 7.315 7.360 -0.045 RESID 82 (P): HA 4.076 4.076 4.345 -0.269 RESID 82 (P): CA 65.894 65.894 64.844 1.050 RESID 82 (P): CB 30.481 30.481 31.689 -1.208 RESID 83 (F): N 119.137 119.137 118.940 0.197 RESID 83 (F): HA 4.289 4.289 4.423 -0.134 RESID 83 (F): C 175.919 175.919 176.244 -0.325 RESID 83 (F): CA 59.712 59.712 56.795 2.917 RESID 83 (F): CB 39.329 39.329 39.028 0.301 RESID 83 (F): H 6.892 6.892 7.867 -0.975 RESID 84 (L): N 116.693 116.693 120.069 -3.376 RESID 84 (L): HA 3.611 3.611 3.538 0.073 RESID 84 (L): C 180.297 180.297 177.973 2.324 RESID 84 (L): CA 57.952 57.952 58.237 -0.285 RESID 84 (L): CB 41.645 41.645 41.170 0.475 RESID 84 (L): H 8.589 8.589 8.035 0.554 RESID 85 (C): N 115.085 115.085 116.005 -0.920 RESID 85 (C): HA 4.127 4.127 4.212 -0.085 RESID 85 (C): C 175.556 175.556 176.734 -1.178 RESID 85 (C): CA 57.678 57.678 61.489 -3.811 RESID 85 (C): CB 39.396 39.396 26.521 12.875 RESID 85 (C): H 8.001 8.001 7.568 0.433 RESID 86 (A): N 121.743 121.743 121.662 0.081 RESID 86 (A): HA 3.922 3.922 4.232 -0.310 RESID 86 (A): C 177.745 177.745 177.466 0.279 RESID 86 (A): CA 54.306 54.306 53.731 0.575 RESID 86 (A): CB 18.778 18.778 17.931 0.847 RESID 86 (A): H 7.671 7.671 7.470 0.201 RESID 87 (V): N 115.667 115.667 116.071 -0.404 RESID 87 (V): HA 3.735 3.735 3.390 0.345 RESID 87 (V): C 175.806 175.806 175.096 0.710 RESID 87 (V): CA 64.622 64.622 63.714 0.908 RESID 87 (V): CB 32.936 32.936 32.217 0.720 RESID 87 (V): H 7.460 7.460 6.819 0.641 RESID 88 (F): N 115.306 115.306 114.982 0.324 RESID 88 (F): HA 4.048 4.048 4.563 -0.515 RESID 88 (F): C 176.192 176.192 175.453 0.739 RESID 88 (F): CA 60.420 60.420 58.041 2.379 RESID 88 (F): CB 40.182 40.182 40.110 0.072 RESID 88 (F): H 8.930 8.930 7.010 1.920 RESID 89 (K): N 115.470 115.470 118.762 -3.292 RESID 89 (K): HA 4.816 4.816 4.798 0.018 RESID 89 (K): C 184.176 184.176 174.040 10.136 RESID 89 (K): CA 53.428 53.428 53.444 -0.016 RESID 89 (K): CB 33.274 33.274 32.563 0.711 RESID 89 (K): H 7.802 7.802 7.639 0.163 RESID 90 (P): HA 4.250 4.250 4.212 0.038 RESID 90 (P): CA 62.682 62.682 62.297 0.385 RESID 90 (P): CB 32.358 32.358 32.405 -0.047 RESID 91 (K): N 122.391 122.391 120.360 2.031 RESID 91 (K): HA 3.039 3.039 3.209 -0.170 RESID 91 (K): C 173.356 173.356 175.200 -1.844 RESID 91 (K): CA 58.027 58.027 55.062 2.965 RESID 91 (K): CB 31.285 31.285 31.419 -0.134 RESID 91 (K): H 8.537 8.537 8.173 0.364 RESID 92 (C): N 127.562 127.562 126.663 0.899 RESID 92 (C): HA 5.391 5.391 5.026 0.365 RESID 92 (C): C 171.655 171.655 173.166 -1.511 RESID 92 (C): CA 53.804 53.804 57.161 -3.357 RESID 92 (C): CB 41.219 41.219 28.843 12.376 RESID 92 (C): H 7.037 7.037 8.270 -1.233 RESID 93 (E): N 124.483 124.483 125.218 -0.735 RESID 93 (E): HA 4.492 4.492 4.623 -0.131 RESID 93 (E): C 173.371 173.371 174.177 -0.806 RESID 93 (E): CA 54.874 54.874 55.476 -0.602 RESID 93 (E): CB 34.630 34.630 32.037 2.593 RESID 93 (E): H 9.401 9.401 8.634 0.767 RESID 94 (K): N 122.694 122.694 120.981 1.713 RESID 94 (K): HA 4.581 4.581 4.775 -0.194 RESID 94 (K): C 176.509 176.509 176.351 0.158 RESID 94 (K): CA 55.856 55.856 55.436 0.420 RESID 94 (K): CB 31.809 31.809 33.193 -1.384 RESID 94 (K): H 8.526 8.526 8.554 -0.028 RESID 95 (I): N 128.382 128.382 127.143 1.239 RESID 95 (I): HA 4.049 4.049 4.070 -0.021 RESID 95 (I): C 176.337 176.337 175.961 0.376 RESID 95 (I): CA 60.847 60.847 60.920 -0.073 RESID 95 (I): CB 39.625 39.625 38.083 1.542 RESID 95 (I): H 9.001 9.001 8.669 0.332 RESID 96 (N): N 127.596 127.596 127.746 -0.150 RESID 96 (N): HA 4.212 4.212 4.415 -0.203 RESID 96 (N): C 175.496 175.496 175.216 0.280 RESID 96 (N): CA 53.970 53.970 53.821 0.149 RESID 96 (N): CB 37.238 37.238 37.988 -0.750 RESID 96 (N): H 9.474 9.474 9.379 0.095 RESID 97 (G): N 101.656 101.656 103.010 -1.354 RESID 97 (G): C 173.651 173.651 173.586 0.065 RESID 97 (G): CA 45.167 45.167 44.872 0.295 RESID 97 (G): H 8.476 8.476 8.029 0.447 RESID 98 (E): N 120.042 120.042 120.658 -0.616 RESID 98 (E): HA 4.587 4.587 4.473 0.114 RESID 98 (E): C 174.422 174.422 174.989 -0.567 RESID 98 (E): CA 54.294 54.294 54.509 -0.215 RESID 98 (E): CB 32.934 32.934 31.689 1.245 RESID 98 (E): H 7.591 7.591 7.850 -0.259 RESID 99 (D): N 126.603 126.603 127.772 -1.169 RESID 99 (D): HA 4.340 4.340 4.550 -0.210 RESID 99 (D): C 176.214 176.214 175.676 0.538 RESID 99 (D): CA 55.408 55.408 56.492 -1.084 RESID 99 (D): CB 41.629 41.629 40.816 0.812 RESID 99 (D): H 8.489 8.489 8.787 -0.298 RESID 100 (M): N 121.977 121.977 122.061 -0.084 RESID 100 (M): HA 4.911 4.911 5.589 -0.678 RESID 100 (M): C 172.900 172.900 174.798 -1.898 RESID 100 (M): CA 53.649 53.649 53.470 0.179 RESID 100 (M): CB 35.529 35.529 37.205 -1.676 RESID 100 (M): H 8.853 8.853 9.002 -0.149 RESID 101 (V): N 119.963 119.963 113.003 6.960 RESID 101 (V): HA 4.814 4.814 4.758 0.056 RESID 101 (V): C 172.991 172.991 173.323 -0.332 RESID 101 (V): CA 58.203 58.203 59.681 -1.478 RESID 101 (V): CB 34.629 34.629 35.103 -0.474 RESID 101 (V): H 8.964 8.964 8.084 0.880 RESID 102 (Y): N 125.849 125.849 120.923 4.926 RESID 102 (Y): HA 4.444 4.444 4.800 -0.356 RESID 102 (Y): C 176.464 176.464 176.075 0.389 RESID 102 (Y): CA 57.549 57.549 57.412 0.137 RESID 102 (Y): CB 38.274 38.274 40.281 -2.007 RESID 102 (Y): H 8.137 8.137 8.359 -0.222 RESID 103 (L): N 123.151 123.151 121.718 1.433 RESID 103 (L): HA 4.683 4.683 4.976 -0.293 RESID 103 (L): CA 52.426 52.426 51.441 0.985 RESID 103 (L): CB 42.038 42.038 41.445 0.593 RESID 103 (L): H 8.308 8.308 8.118 0.190 RESID 104 (P): HA 4.678 4.678 4.592 0.086 RESID 104 (P): CA 61.704 61.704 62.663 -0.960 RESID 104 (P): CB 32.020 32.020 33.320 -1.300 RESID 105 (S): N 113.955 113.955 113.706 0.249 RESID 105 (S): HA 4.632 4.632 4.826 -0.194 RESID 105 (S): C 175.473 175.473 176.157 -0.684 RESID 105 (S): CA 56.324 56.324 56.707 -0.383 RESID 105 (S): CB 65.193 65.193 65.908 -0.715 RESID 105 (S): H 7.668 7.668 7.978 -0.310 RESID 106 (Y): N 122.582 122.582 120.322 2.260 RESID 106 (Y): HA 3.724 3.724 4.097 -0.373 RESID 106 (Y): C 178.116 178.116 177.522 0.594 RESID 106 (Y): CA 62.057 62.057 60.794 1.263 RESID 106 (Y): CB 37.925 37.925 37.688 0.237 RESID 106 (Y): H 8.492 8.492 9.063 -0.571 RESID 107 (E): N 118.362 118.362 119.294 -0.932 RESID 107 (E): HA 3.846 3.846 3.519 0.327 RESID 107 (E): C 177.421 177.421 178.536 -1.115 RESID 107 (E): CA 58.867 58.867 59.071 -0.204 RESID 107 (E): CB 28.969 28.969 28.741 0.228 RESID 107 (E): H 8.503 8.503 7.918 0.585 RESID 108 (M): N 116.221 116.221 117.951 -1.730 RESID 108 (M): HA 3.708 3.708 3.831 -0.123 RESID 108 (M): C 176.804 176.804 177.720 -0.916 RESID 108 (M): CA 58.648 58.648 58.663 -0.015 RESID 108 (M): CB 33.058 33.058 32.106 0.952 RESID 108 (M): H 7.409 7.409 7.774 -0.365 RESID 109 (C): N 114.131 114.131 116.447 -2.316 RESID 109 (C): HA 3.857 3.857 3.740 0.117 RESID 109 (C): C 178.047 178.047 176.643 1.404 RESID 109 (C): CA 58.737 58.737 60.324 -1.587 RESID 109 (C): CB 35.006 35.006 26.159 8.847 RESID 109 (C): H 6.817 6.817 7.649 -0.832 RESID 110 (R): N 124.629 124.629 121.458 3.171 RESID 110 (R): HA 3.376 3.376 4.012 -0.636 RESID 110 (R): C 179.435 179.435 178.085 1.350 RESID 110 (R): CA 59.641 59.641 59.156 0.485 RESID 110 (R): CB 29.273 29.273 29.515 -0.242 RESID 110 (R): H 8.885 8.885 7.645 1.240 RESID 111 (I): N 113.379 113.379 116.936 -3.557 RESID 111 (I): HA 3.796 3.796 3.817 -0.021 RESID 111 (I): C 175.624 175.624 177.098 -1.474 RESID 111 (I): CA 63.811 63.811 64.115 -0.304 RESID 111 (I): CB 38.229 38.229 36.856 1.373 RESID 111 (I): H 7.422 7.422 7.948 -0.526 RESID 112 (T): N 109.403 109.403 109.774 -0.371 RESID 112 (T): HA 3.889 3.889 4.283 -0.394 RESID 112 (T): C 175.798 175.798 176.215 -0.417 RESID 112 (T): CA 62.856 62.856 64.602 -1.746 RESID 112 (T): CB 70.168 70.168 69.596 0.572 RESID 112 (T): H 7.574 7.574 7.468 0.106 RESID 113 (M): N 119.638 119.638 122.296 -2.658 RESID 113 (M): HA 3.541 3.541 4.331 -0.790 RESID 113 (M): C 177.174 177.174 178.289 -1.115 RESID 113 (M): CA 60.235 60.235 59.486 0.749 RESID 113 (M): CB 32.338 32.338 32.396 -0.058 RESID 113 (M): H 7.152 7.152 7.259 -0.107 RESID 114 (E): N 117.224 117.224 119.369 -2.145 RESID 114 (E): HA 4.114 4.114 4.103 0.011 RESID 114 (E): CA 60.422 60.422 60.567 -0.145 RESID 114 (E): CB 26.103 26.103 28.520 -2.417 RESID 114 (E): H 8.580 8.580 7.819 0.761 RESID 115 (P): HA 4.304 4.304 4.401 -0.097 RESID 115 (P): CA 65.128 65.128 64.021 1.107 RESID 115 (P): CB 31.141 31.141 32.006 -0.865 RESID 116 (C): N 111.879 111.879 121.417 -9.538 RESID 116 (C): HA 4.679 4.679 4.800 -0.121 RESID 116 (C): C 174.808 174.808 175.311 -0.503 RESID 116 (C): CA 54.060 54.060 58.462 -4.402 RESID 116 (C): CB 42.879 42.879 25.041 17.838 RESID 116 (C): H 7.208 7.208 8.381 -1.173 RESID 117 (R): N 123.750 123.750 124.361 -0.611 RESID 117 (R): HA 3.161 3.161 4.360 -1.199 RESID 117 (R): C 178.210 178.210 177.414 0.796 RESID 117 (R): CA 59.743 59.743 59.066 0.676 RESID 117 (R): CB 29.486 29.486 30.974 -1.488 RESID 117 (R): H 7.436 7.436 7.795 -0.359 RESID 118 (I): N 116.384 116.384 118.098 -1.714 RESID 118 (I): HA 4.000 4.000 3.568 0.432 RESID 118 (I): C 176.577 176.577 176.116 0.461 RESID 118 (I): CA 63.166 63.166 62.630 0.536 RESID 118 (I): CB 37.781 37.781 36.868 0.913 RESID 118 (I): H 8.130 8.130 8.260 -0.130 RESID 119 (L): N 119.738 119.738 118.483 1.255 RESID 119 (L): HA 4.540 4.540 4.104 0.436 RESID 119 (L): C 178.346 178.346 177.116 1.230 RESID 119 (L): CA 54.697 54.697 53.562 1.135 RESID 119 (L): CB 42.872 42.872 40.540 2.332 RESID 119 (L): H 7.771 7.771 7.354 0.417 RESID 120 (Y): N 121.945 121.945 116.801 5.144 RESID 120 (Y): HA 4.125 4.125 4.140 -0.015 RESID 120 (Y): C 176.169 176.169 176.081 0.088 RESID 120 (Y): CA 59.682 59.682 59.286 0.396 RESID 120 (Y): CB 37.180 37.180 37.834 -0.654 RESID 120 (Y): H 7.886 7.886 6.976 0.910 RESID 121 (N): N 115.992 115.992 111.214 4.778 RESID 121 (N): HA 4.885 4.885 4.720 0.165 RESID 121 (N): C 175.612 175.612 174.949 0.663 RESID 121 (N): CA 52.670 52.670 53.422 -0.752 RESID 121 (N): CB 38.058 38.058 38.771 -0.713 RESID 121 (N): H 8.228 8.228 8.160 0.068 RESID 122 (T): N 109.094 109.094 115.681 -6.587 RESID 122 (T): HA 4.682 4.682 4.284 0.398 RESID 122 (T): C 175.844 175.844 175.116 0.728 RESID 122 (T): CA 61.815 61.815 62.761 -0.947 RESID 122 (T): CB 72.484 72.484 70.013 2.471 RESID 122 (T): H 7.649 7.649 8.236 -0.587 RESID 123 (T): N 112.067 112.067 118.031 -5.964 RESID 123 (T): HA 4.026 4.026 4.504 -0.478 RESID 123 (T): C 175.033 175.033 173.585 1.448 RESID 123 (T): CA 63.174 63.174 62.944 0.230 RESID 123 (T): CB 68.529 68.529 68.450 0.079 RESID 123 (T): H 8.261 8.261 8.521 -0.260 RESID 124 (F): N 118.139 118.139 124.647 -6.508 RESID 124 (F): HA 4.153 4.153 4.309 -0.156 RESID 124 (F): C 175.398 175.398 173.796 1.602 RESID 124 (F): CA 59.890 59.890 57.987 1.903 RESID 124 (F): CB 39.668 39.668 41.761 -2.094 RESID 124 (F): H 7.764 7.764 7.898 -0.134 RESID 125 (F): N 118.447 118.447 114.769 3.678 RESID 125 (F): HA 4.662 4.662 5.083 -0.421 RESID 125 (F): CA 56.245 56.245 55.397 0.848 RESID 125 (F): CB 38.810 38.810 40.033 -1.223 RESID 125 (F): H 7.670 7.670 8.277 -0.607 RESID 126 (P): HA 4.398 4.398 4.491 -0.093 RESID 126 (P): CA 62.432 62.432 64.997 -2.565 RESID 126 (P): CB 32.670 32.670 32.445 0.225 RESID 127 (K): N 118.753 118.753 118.311 0.442 RESID 127 (K): HA 3.580 3.580 4.190 -0.610 RESID 127 (K): C 177.977 177.977 179.341 -1.364 RESID 127 (K): CA 60.279 60.279 58.960 1.319 RESID 127 (K): CB 31.599 31.599 31.602 -0.003 RESID 127 (K): H 8.565 8.565 8.418 0.147 RESID 128 (F): N 110.638 110.638 120.182 -9.544 RESID 128 (F): HA 4.481 4.481 4.567 -0.086 RESID 128 (F): C 173.946 173.946 174.637 -0.691 RESID 128 (F): CA 57.841 57.841 60.178 -2.337 RESID 128 (F): CB 36.807 36.807 39.363 -2.556 RESID 128 (F): H 6.795 6.795 8.180 -1.385 RESID 129 (L): N 119.653 119.653 114.688 4.965 RESID 129 (L): HA 4.710 4.710 4.173 0.537 RESID 129 (L): C 175.398 175.398 175.569 -0.171 RESID 129 (L): CA 53.169 53.169 52.787 0.382 RESID 129 (L): CB 44.901 44.901 40.217 4.684 RESID 129 (L): H 7.204 7.204 7.109 0.095 RESID 130 (R): N 116.807 116.807 124.384 -7.577 RESID 130 (R): HA 4.328 4.328 4.186 0.142 RESID 130 (R): C 177.099 177.099 175.083 2.016 RESID 130 (R): CA 55.250 55.250 56.845 -1.595 RESID 130 (R): CB 30.355 30.355 28.135 2.220 RESID 130 (R): H 7.090 7.090 8.257 -1.167 RESID 131 (C): N 117.271 117.271 122.722 -5.451 RESID 131 (C): HA 4.588 4.588 4.752 -0.164 RESID 131 (C): C 175.022 175.022 172.894 2.128 RESID 131 (C): CA 54.449 54.449 57.959 -3.510 RESID 131 (C): CB 34.958 34.958 31.786 3.172 RESID 131 (C): H 8.210 8.210 8.231 -0.021 RESID 132 (N): N 120.232 120.232 124.280 -4.048 RESID 132 (N): HA 4.811 4.811 4.682 0.129 RESID 132 (N): C 175.080 175.080 174.564 0.516 RESID 132 (N): CA 53.188 53.188 53.096 0.091 RESID 132 (N): CB 40.003 40.003 39.424 0.579 RESID 132 (N): H 7.801 7.801 8.499 -0.698 RESID 133 (E): N 123.435 123.435 123.645 -0.210 RESID 133 (E): HA 4.225 4.225 4.357 -0.132 RESID 133 (E): C 176.447 176.447 177.414 -0.967 RESID 133 (E): CA 57.928 57.928 57.060 0.868 RESID 133 (E): CB 29.822 29.822 30.796 -0.974 RESID 133 (E): H 9.086 9.086 8.747 0.339 RESID 134 (T): N 113.403 113.403 115.186 -1.783 RESID 134 (T): HA 3.964 3.964 4.082 -0.118 RESID 134 (T): C 174.853 174.853 175.724 -0.871 RESID 134 (T): CA 63.694 63.694 64.249 -0.555 RESID 134 (T): CB 68.841 68.841 68.974 -0.133 RESID 134 (T): H 8.067 8.067 8.183 -0.116 RESID 135 (L): N 121.377 121.377 118.640 2.737 RESID 135 (L): HA 3.964 3.964 4.394 -0.430 RESID 135 (L): C 176.215 176.215 175.686 0.529 RESID 135 (L): CA 55.656 55.656 55.145 0.511 RESID 135 (L): CB 42.291 42.291 42.773 -0.481 RESID 135 (L): H 7.448 7.448 7.570 -0.122 RESID 136 (F): N 117.704 117.704 118.655 -0.951 RESID 136 (F): HA 5.202 5.202 4.840 0.362 RESID 136 (F): C 179.412 179.412 174.920 4.492 RESID 136 (F): CA 53.495 53.495 54.686 -1.191 RESID 136 (F): CB 39.248 39.248 39.178 0.070 RESID 136 (F): H 7.542 7.542 8.465 -0.923 RESID 137 (P): HA 4.528 4.528 4.324 0.204 RESID 137 (P): CA 62.949 62.949 63.843 -0.893 RESID 137 (P): CB 32.242 32.242 32.236 0.006 RESID 138 (T): N 114.025 114.025 113.800 0.225 RESID 138 (T): HA 4.324 4.324 3.994 0.330 RESID 138 (T): C 174.175 174.175 174.609 -0.434 RESID 138 (T): CA 61.863 61.863 64.221 -2.357 RESID 138 (T): CB 69.742 69.742 68.828 0.914 RESID 138 (T): H 8.452 8.452 8.333 0.119 N HA C CA CB H RESID 14 (L): -0.962 0.092 0.562 -0.190 -0.215 -0.346 RESID 15 (V): 1.671 -0.132 1.226 2.063 -1.090 0.445 RESID 16 (P): ----- -0.191 ----- -0.369 1.430 ----- RESID 17 (R): 0.963 -0.186 -0.562 -0.043 -0.497 0.250 RESID 18 (G): 1.764 ----- 0.234 0.037 ----- 0.143 RESID 19 (S): ----- -0.042 ----- 0.300 -0.197 ----- RESID 20 (H): -4.041 0.074 -0.240 -0.022 4.546 -0.373 RESID 21 (M): 1.747 0.033 0.105 -0.851 -1.189 1.012 RESID 22 (V): -3.489 0.429 0.943 -1.903 0.170 0.412 RESID 23 (R): -2.883 -0.203 -0.585 -0.859 1.283 0.455 RESID 24 (R): 1.084 0.119 1.119 1.436 1.932 0.317 RESID 25 (A): 1.486 -0.003 -2.348 0.058 2.686 -0.193 RESID 26 (R): -1.641 0.126 3.236 -0.721 -0.817 -0.032 RESID 27 (C): 8.662 0.751 2.328 -6.250 8.631 1.486 RESID 28 (Y): -2.418 -0.042 ----- 0.565 0.877 -0.186 RESID 29 (P): ----- 0.036 ----- -1.001 -0.862 ----- RESID 30 (T): -4.596 -0.074 -1.796 -3.295 0.907 -0.746 RESID 31 (S): 2.561 0.088 0.370 0.006 1.181 0.203 RESID 32 (N): -1.720 -0.177 0.260 -0.289 -1.019 0.024 RESID 33 (A): -2.449 -0.076 2.474 -0.008 0.393 -0.264 RESID 34 (T): -4.829 0.285 2.558 -1.083 0.666 0.051 RESID 35 (N): 1.216 -0.309 0.281 -0.466 -2.979 -0.517 RESID 36 (T): -8.083 0.527 1.414 -2.151 1.838 -0.608 RESID 37 (C): -6.076 -0.487 -0.783 -2.467 18.999 0.474 RESID 38 (F): 1.014 -0.014 -0.030 1.184 -0.042 -0.126 RESID 39 (G): -0.906 ----- 0.094 -0.111 ----- 0.013 RESID 40 (S): -1.700 -0.003 -0.039 0.316 0.030 -0.292 RESID 41 (K): 0.408 -0.066 0.285 -0.747 -0.196 0.310 RESID 42 (L): 1.639 -0.131 ----- 0.661 0.475 -0.045 RESID 43 (P): ----- 0.276 ----- -0.940 -1.991 ----- RESID 44 (Y): 2.581 -0.197 0.099 -1.201 -1.910 -0.302 RESID 45 (E): -0.890 -0.397 1.426 1.536 0.456 -0.330 RESID 46 (L): 0.762 -0.352 -0.571 -0.144 -1.877 0.533 RESID 47 (S): -1.073 0.521 1.720 -3.948 -0.592 -0.431 RESID 48 (S): -7.020 -0.044 0.156 1.761 2.782 0.105 RESID 49 (L): -1.879 0.040 1.097 -1.161 -0.126 0.235 RESID 50 (D): -5.207 -0.184 -1.108 1.570 0.356 0.237 RESID 51 (L): 0.113 0.228 -1.725 -2.518 -3.195 0.922 RESID 52 (T): -3.361 -1.682 -1.299 -4.077 1.550 -0.292 RESID 53 (D): ----- -0.124 ----- -1.152 -0.613 ----- RESID 54 (F): 0.353 -0.362 1.230 0.912 -1.263 0.300 RESID 55 (H): -2.299 -0.212 -0.026 -0.064 -1.244 0.349 RESID 56 (T): -5.999 0.079 -0.679 -1.131 2.264 -0.333 RESID 57 (E): -2.930 -0.176 0.416 -1.338 0.332 0.083 RESID 58 (K): 2.899 -0.026 -0.784 0.157 0.346 0.623 RESID 59 (E): -2.477 -0.136 -0.308 -0.184 0.901 0.047 RESID 60 (L): -2.137 0.660 -0.015 1.550 1.026 0.079 RESID 61 (N): 0.422 -0.070 0.265 0.851 0.848 0.049 RESID 62 (D): 2.006 -0.161 0.338 0.907 -0.973 0.495 RESID 63 (K): -1.800 0.065 0.734 -3.201 -0.856 0.041 RESID 64 (L): 0.877 -0.304 0.303 -0.325 0.347 0.338 RESID 65 (N): -4.170 0.062 0.611 -0.788 0.511 -0.430 RESID 66 (D): 1.190 0.021 -0.001 -1.195 -1.311 -0.561 RESID 67 (Y): -3.935 -0.460 -0.936 1.750 -0.694 0.651 RESID 68 (Y): -1.362 0.542 0.180 -0.228 0.323 -0.762 RESID 69 (A): -1.230 0.014 0.370 -0.660 0.393 -0.293 RESID 70 (L): -1.779 -0.057 -0.764 -0.221 -0.562 -0.271 RESID 71 (K): -0.140 -0.401 -0.606 0.152 0.200 -0.876 RESID 72 (H): -4.156 0.011 -1.860 -1.528 0.011 -0.578 RESID 73 (V): 0.910 0.046 ----- -0.175 -2.716 -0.159 RESID 74 (P): ----- -0.515 ----- 1.276 0.058 ----- RESID 75 (K): -0.505 -0.088 2.999 0.695 -0.326 0.586 RESID 76 (C): -0.926 -0.409 -1.000 -1.314 9.890 0.032 RESID 77 (W): -3.493 0.096 -0.032 -0.979 0.895 -0.404 RESID 78 (A): -4.757 0.264 -0.273 -0.107 0.901 0.153 RESID 79 (A): -3.346 0.034 0.695 -0.642 1.171 -1.031 RESID 80 (I): -2.348 -0.111 0.178 2.295 1.383 1.181 RESID 81 (Q): 0.764 -0.697 -1.978 0.341 -1.048 -0.045 RESID 82 (P): ----- -0.269 ----- 1.050 -1.208 ----- RESID 83 (F): 0.197 -0.134 -0.325 2.917 0.301 -0.975 RESID 84 (L): -3.376 0.073 2.324 -0.285 0.475 0.554 RESID 85 (C): -0.920 -0.085 -1.178 -3.811 12.875 0.433 RESID 86 (A): 0.081 -0.310 0.279 0.575 0.847 0.201 RESID 87 (V): -0.404 0.345 0.710 0.908 0.720 0.641 RESID 88 (F): 0.324 -0.515 0.739 2.379 0.072 1.920 RESID 89 (K): -3.292 0.018 10.136 -0.016 0.711 0.163 RESID 90 (P): ----- 0.038 ----- 0.385 -0.047 ----- RESID 91 (K): 2.031 -0.170 -1.844 2.965 -0.134 0.364 RESID 92 (C): 0.899 0.365 -1.511 -3.357 12.376 -1.233 RESID 93 (E): -0.735 -0.131 -0.806 -0.602 2.593 0.767 RESID 94 (K): 1.713 -0.194 0.158 0.420 -1.384 -0.028 RESID 95 (I): 1.239 -0.021 0.376 -0.073 1.542 0.332 RESID 96 (N): -0.150 -0.203 0.280 0.149 -0.750 0.095 RESID 97 (G): -1.354 ----- 0.065 0.295 ----- 0.447 RESID 98 (E): -0.616 0.114 -0.567 -0.215 1.245 -0.259 RESID 99 (D): -1.169 -0.210 0.538 -1.084 0.812 -0.298 RESID 100 (M): -0.084 -0.678 -1.898 0.179 -1.676 -0.149 RESID 101 (V): 6.960 0.056 -0.332 -1.478 -0.474 0.880 RESID 102 (Y): 4.926 -0.356 0.389 0.137 -2.007 -0.222 RESID 103 (L): 1.433 -0.293 ----- 0.985 0.593 0.190 RESID 104 (P): ----- 0.086 ----- -0.960 -1.300 ----- RESID 105 (S): 0.249 -0.194 -0.684 -0.383 -0.715 -0.310 RESID 106 (Y): 2.260 -0.373 0.594 1.263 0.237 -0.571 RESID 107 (E): -0.932 0.327 -1.115 -0.204 0.228 0.585 RESID 108 (M): -1.730 -0.123 -0.916 -0.015 0.952 -0.365 RESID 109 (C): -2.316 0.117 1.404 -1.587 8.847 -0.832 RESID 110 (R): 3.171 -0.636 1.350 0.485 -0.242 1.240 RESID 111 (I): -3.557 -0.021 -1.474 -0.304 1.373 -0.526 RESID 112 (T): -0.371 -0.394 -0.417 -1.746 0.572 0.106 RESID 113 (M): -2.658 -0.790 -1.115 0.749 -0.058 -0.107 RESID 114 (E): -2.145 0.011 ----- -0.145 -2.417 0.761 RESID 115 (P): ----- -0.097 ----- 1.107 -0.865 ----- RESID 116 (C): -9.538 -0.121 -0.503 -4.402 17.838 -1.173 RESID 117 (R): -0.611 -1.199 0.796 0.676 -1.488 -0.359 RESID 118 (I): -1.714 0.432 0.461 0.536 0.913 -0.130 RESID 119 (L): 1.255 0.436 1.230 1.135 2.332 0.417 RESID 120 (Y): 5.144 -0.015 0.088 0.396 -0.654 0.910 RESID 121 (N): 4.778 0.165 0.663 -0.752 -0.713 0.068 RESID 122 (T): -6.587 0.398 0.728 -0.947 2.471 -0.587 RESID 123 (T): -5.964 -0.478 1.448 0.230 0.079 -0.260 RESID 124 (F): -6.508 -0.156 1.602 1.903 -2.094 -0.134 RESID 125 (F): 3.678 -0.421 ----- 0.848 -1.223 -0.607 RESID 126 (P): ----- -0.093 ----- -2.565 0.225 ----- RESID 127 (K): 0.442 -0.610 -1.364 1.319 -0.003 0.147 RESID 128 (F): -9.544 -0.086 -0.691 -2.337 -2.556 -1.385 RESID 129 (L): 4.965 0.537 -0.171 0.382 4.684 0.095 RESID 130 (R): -7.577 0.142 2.016 -1.595 2.220 -1.167 RESID 131 (C): -5.451 -0.164 2.128 -3.510 3.172 -0.021 RESID 132 (N): -4.048 0.129 0.516 0.091 0.579 -0.698 RESID 133 (E): -0.210 -0.132 -0.967 0.868 -0.974 0.339 RESID 134 (T): -1.783 -0.118 -0.871 -0.555 -0.133 -0.116 RESID 135 (L): 2.737 -0.430 0.529 0.511 -0.481 -0.122 RESID 136 (F): -0.951 0.362 4.492 -1.191 0.070 -0.923 RESID 137 (P): ----- 0.204 ----- -0.893 0.006 ----- RESID 138 (T): 0.225 0.330 -0.434 -2.357 0.914 0.119 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 114 Average Difference: 1.025 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 130 Average Difference: 0.060 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.544 ppm Count: 108 Average Difference: -0.261 +/- 1.528 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 126 Average Difference: 0.327 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 3.473 ppm Count: 122 Average Difference: -0.835 +/- 3.385 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 114 Average Difference: 0.000 +/- 0.565 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 109.778 0.622 RESID 13 (G): C 173.560 173.560 173.358 0.202 RESID 13 (G): CA 45.111 45.111 44.527 0.584 RESID 13 (G): H 8.335 8.335 8.429 -0.094 RESID 14 (L): N 121.222 121.222 124.174 -2.952 RESID 14 (L): HA 4.378 4.378 4.535 -0.157 RESID 14 (L): C 177.119 177.119 176.939 0.180 RESID 14 (L): CA 54.838 54.838 54.048 0.790 RESID 14 (L): CB 42.429 42.429 43.376 -0.947 RESID 14 (L): H 7.915 7.915 8.173 -0.258 RESID 15 (V): N 123.222 123.222 124.583 -1.361 RESID 15 (V): HA 4.335 4.335 3.944 0.391 RESID 15 (V): C 175.602 175.602 175.549 0.053 RESID 15 (V): CA 59.375 59.375 61.618 -2.243 RESID 15 (V): CB 33.197 33.197 33.043 0.154 RESID 15 (V): H 8.297 8.297 8.602 -0.305 RESID 16 (P): HA 4.379 4.379 4.378 0.001 RESID 16 (P): CA 62.925 62.925 64.440 -1.515 RESID 16 (P): CB 32.043 32.043 32.032 0.011 RESID 17 (R): N 122.742 122.742 116.792 5.950 RESID 17 (R): HA 4.219 4.219 4.000 0.219 RESID 17 (R): C 176.586 176.586 176.197 0.389 RESID 17 (R): CA 55.479 55.479 56.405 -0.926 RESID 17 (R): CB 30.889 30.889 29.072 1.817 RESID 17 (R): H 8.469 8.469 8.660 -0.191 RESID 18 (G): N 111.993 111.993 104.827 7.166 RESID 18 (G): C 174.453 174.453 173.719 0.734 RESID 18 (G): CA 45.670 45.670 45.559 0.111 RESID 18 (G): H 8.538 8.538 8.399 0.139 RESID 19 (S): HA 4.318 4.318 4.328 -0.010 RESID 19 (S): CA 58.480 58.480 57.217 1.264 RESID 19 (S): CB 63.535 63.535 64.743 -1.208 RESID 20 (H): N 120.039 120.039 116.702 3.337 RESID 20 (H): HA 4.678 4.678 4.947 -0.269 RESID 20 (H): C 174.263 174.263 174.739 -0.476 RESID 20 (H): CA 55.889 55.889 55.564 0.325 RESID 20 (H): CB 32.027 32.027 29.562 2.465 RESID 20 (H): H 8.344 8.344 8.480 -0.136 RESID 21 (M): N 120.453 120.453 118.873 1.580 RESID 21 (M): HA 4.676 4.676 4.619 0.057 RESID 21 (M): C 174.808 174.808 174.607 0.201 RESID 21 (M): CA 54.232 54.232 55.665 -1.433 RESID 21 (M): CB 32.377 32.377 33.872 -1.495 RESID 21 (M): H 8.587 8.587 7.850 0.737 RESID 22 (V): N 112.794 112.794 115.408 -2.614 RESID 22 (V): HA 5.297 5.297 4.855 0.442 RESID 22 (V): C 175.218 175.218 174.227 0.991 RESID 22 (V): CA 57.885 57.885 60.030 -2.145 RESID 22 (V): CB 35.895 35.895 35.578 0.317 RESID 22 (V): H 7.805 7.805 7.491 0.314 RESID 23 (R): N 117.854 117.854 120.987 -3.133 RESID 23 (R): HA 4.578 4.578 4.656 -0.078 RESID 23 (R): C 174.128 174.128 174.710 -0.582 RESID 23 (R): CA 54.192 54.192 54.959 -0.767 RESID 23 (R): CB 34.757 34.757 33.489 1.268 RESID 23 (R): H 8.430 8.430 7.963 0.467 RESID 24 (R): N 124.928 124.928 125.328 -0.400 RESID 24 (R): HA 4.619 4.619 4.432 0.187 RESID 24 (R): C 176.265 176.265 175.507 0.758 RESID 24 (R): CA 57.824 57.824 56.880 0.944 RESID 24 (R): CB 29.913 29.913 28.129 1.784 RESID 24 (R): H 8.569 8.569 8.742 -0.173 RESID 25 (A): N 127.390 127.390 125.613 1.777 RESID 25 (A): HA 4.379 4.379 4.548 -0.169 RESID 25 (A): C 174.173 174.173 177.094 -2.921 RESID 25 (A): CA 51.382 51.382 50.642 0.740 RESID 25 (A): CB 23.050 23.050 21.047 2.003 RESID 25 (A): H 8.082 8.082 8.080 0.002 RESID 26 (R): N 116.820 116.820 118.423 -1.603 RESID 26 (R): HA 4.692 4.692 4.484 0.208 RESID 26 (R): C 177.847 177.847 174.702 3.145 RESID 26 (R): CA 55.271 55.271 56.290 -1.019 RESID 26 (R): CB 31.215 31.215 32.190 -0.974 RESID 26 (R): H 8.133 8.133 8.660 -0.527 RESID 27 (C): N 126.567 126.567 119.059 7.508 RESID 27 (C): HA 5.732 5.732 4.993 0.739 RESID 27 (C): C 175.288 175.288 173.164 2.124 RESID 27 (C): CA 51.785 51.785 57.987 -6.202 RESID 27 (C): CB 38.246 38.246 30.043 8.203 RESID 27 (C): H 9.709 9.709 8.318 1.391 RESID 28 (Y): N 120.309 120.309 122.757 -2.448 RESID 28 (Y): HA 5.079 5.079 5.110 -0.031 RESID 28 (Y): CA 54.951 54.951 54.384 0.567 RESID 28 (Y): CB 39.807 39.807 38.934 0.873 RESID 28 (Y): H 8.870 8.870 8.943 -0.073 RESID 29 (P): HA 4.836 4.836 4.841 -0.005 RESID 29 (P): CA 61.773 61.773 62.682 -0.909 RESID 29 (P): CB 31.173 31.173 32.225 -1.052 RESID 30 (T): N 115.177 115.177 118.864 -3.687 RESID 30 (T): HA 4.253 4.253 4.280 -0.027 RESID 30 (T): C 173.688 173.688 175.174 -1.486 RESID 30 (T): CA 61.324 61.324 64.129 -2.805 RESID 30 (T): CB 70.191 70.191 69.246 0.945 RESID 30 (T): H 7.978 7.978 8.745 -0.767 RESID 31 (S): N 116.822 116.822 115.507 1.315 RESID 31 (S): HA 4.702 4.702 4.682 0.020 RESID 31 (S): C 175.079 175.079 175.020 0.059 RESID 31 (S): CA 57.057 57.057 57.204 -0.147 RESID 31 (S): CB 66.020 66.020 65.177 0.843 RESID 31 (S): H 8.451 8.451 8.253 0.198 RESID 32 (N): N 118.803 118.803 119.428 -0.625 RESID 32 (N): HA 4.385 4.385 4.652 -0.267 RESID 32 (N): C 175.705 175.705 176.007 -0.302 RESID 32 (N): CA 55.564 55.564 55.422 0.142 RESID 32 (N): CB 37.637 37.637 38.936 -1.299 RESID 32 (N): H 8.802 8.802 8.717 0.085 RESID 33 (A): N 118.571 118.571 121.276 -2.705 RESID 33 (A): HA 4.262 4.262 4.374 -0.112 RESID 33 (A): C 179.229 179.229 177.399 1.830 RESID 33 (A): CA 53.087 53.087 53.609 -0.522 RESID 33 (A): CB 19.563 19.563 19.507 0.056 RESID 33 (A): H 8.004 8.004 7.788 0.216 RESID 34 (T): N 106.312 106.312 110.305 -3.993 RESID 34 (T): HA 4.581 4.581 4.266 0.315 RESID 34 (T): C 175.334 175.334 172.951 2.383 RESID 34 (T): CA 60.586 60.586 61.624 -1.038 RESID 34 (T): CB 70.195 70.195 69.771 0.424 RESID 34 (T): H 7.551 7.551 7.512 0.039 RESID 35 (N): N 122.599 122.599 122.435 0.164 RESID 35 (N): HA 4.528 4.528 4.645 -0.117 RESID 35 (N): C 174.221 174.221 174.054 0.167 RESID 35 (N): CA 52.790 52.790 53.525 -0.735 RESID 35 (N): CB 36.768 36.768 39.842 -3.074 RESID 35 (N): H 7.897 7.897 8.444 -0.547 RESID 36 (T): N 107.151 107.151 116.208 -9.057 RESID 36 (T): HA 4.979 4.979 4.479 0.500 RESID 36 (T): C 173.651 173.651 172.530 1.121 RESID 36 (T): CA 59.011 59.011 61.664 -2.653 RESID 36 (T): CB 72.745 72.745 71.255 1.490 RESID 36 (T): H 7.490 7.490 8.065 -0.575 RESID 37 (C): N 118.809 118.809 124.344 -5.535 RESID 37 (C): HA 4.095 4.095 4.861 -0.766 RESID 37 (C): C 173.688 173.688 173.541 0.147 RESID 37 (C): CA 55.634 55.634 58.444 -2.809 RESID 37 (C): CB 45.854 45.854 28.739 17.114 RESID 37 (C): H 8.632 8.632 8.403 0.229 RESID 38 (F): N 128.190 128.190 125.045 3.145 RESID 38 (F): HA 4.275 4.275 4.135 0.140 RESID 38 (F): C 176.261 176.261 176.575 -0.314 RESID 38 (F): CA 59.067 59.067 58.399 0.668 RESID 38 (F): CB 36.576 36.576 37.795 -1.219 RESID 38 (F): H 9.018 9.018 9.353 -0.335 RESID 39 (G): N 104.504 104.504 107.186 -2.682 RESID 39 (G): C 174.173 174.173 174.534 -0.361 RESID 39 (G): CA 45.112 45.112 45.258 -0.146 RESID 39 (G): H 8.566 8.566 8.515 0.051 RESID 40 (S): N 116.201 116.201 121.298 -5.097 RESID 40 (S): HA 4.529 4.529 4.335 0.194 RESID 40 (S): C 173.873 173.873 174.327 -0.454 RESID 40 (S): CA 57.436 57.436 58.771 -1.335 RESID 40 (S): CB 63.718 63.718 63.551 0.167 RESID 40 (S): H 7.533 7.533 8.149 -0.616 RESID 41 (K): N 127.456 127.456 127.113 0.343 RESID 41 (K): HA 4.056 4.056 4.088 -0.032 RESID 41 (K): C 176.632 176.632 176.302 0.330 RESID 41 (K): CA 56.409 56.409 56.634 -0.225 RESID 41 (K): CB 32.169 32.169 32.877 -0.708 RESID 41 (K): H 8.768 8.768 8.450 0.318 RESID 42 (L): N 128.016 128.016 124.000 4.016 RESID 42 (L): HA 4.120 4.120 4.310 -0.190 RESID 42 (L): CA 52.010 52.010 51.259 0.751 RESID 42 (L): CB 40.680 40.680 40.088 0.592 RESID 42 (L): H 8.304 8.304 8.161 0.143 RESID 43 (P): HA 4.453 4.453 4.282 0.171 RESID 43 (P): CA 62.807 62.807 64.078 -1.271 RESID 43 (P): CB 29.625 29.625 31.564 -1.939 RESID 44 (Y): N 116.871 116.871 115.233 1.638 RESID 44 (Y): HA 4.689 4.689 4.931 -0.242 RESID 44 (Y): C 175.239 175.239 174.861 0.378 RESID 44 (Y): CA 53.718 53.718 54.483 -0.765 RESID 44 (Y): CB 38.637 38.637 40.343 -1.706 RESID 44 (Y): H 6.311 6.311 6.579 -0.268 RESID 45 (E): N 118.221 118.221 118.227 -0.006 RESID 45 (E): HA 4.138 4.138 4.548 -0.410 RESID 45 (E): C 176.282 176.282 174.654 1.628 RESID 45 (E): CA 57.502 57.502 56.056 1.446 RESID 45 (E): CB 31.105 31.105 30.661 0.444 RESID 45 (E): H 8.591 8.591 8.901 -0.310 RESID 46 (L): N 119.826 119.826 119.656 0.170 RESID 46 (L): HA 4.974 4.974 5.328 -0.354 RESID 46 (L): C 175.420 175.420 176.006 -0.586 RESID 46 (L): CA 53.202 53.202 53.238 -0.036 RESID 46 (L): CB 43.587 43.587 45.576 -1.989 RESID 46 (L): H 8.176 8.176 7.624 0.552 RESID 47 (S): N 111.561 111.561 112.888 -1.327 RESID 47 (S): HA 5.020 5.020 4.507 0.513 RESID 47 (S): C 173.833 173.833 172.263 1.570 RESID 47 (S): CA 53.006 53.006 56.818 -3.812 RESID 47 (S): CB 64.691 64.691 65.096 -0.405 RESID 47 (S): H 7.924 7.924 8.357 -0.433 RESID 48 (S): N 111.459 111.459 120.520 -9.061 RESID 48 (S): HA 4.841 4.841 4.762 0.079 RESID 48 (S): C 175.602 175.602 174.882 0.720 RESID 48 (S): CA 57.388 57.388 56.080 1.308 RESID 48 (S): CB 66.333 66.333 63.477 2.856 RESID 48 (S): H 8.628 8.628 8.718 -0.090 RESID 49 (L): N 128.995 128.995 130.309 -1.314 RESID 49 (L): HA 4.383 4.383 4.462 -0.079 RESID 49 (L): C 179.571 179.571 178.378 1.193 RESID 49 (L): CA 56.032 56.032 56.856 -0.824 RESID 49 (L): CB 41.904 41.904 41.487 0.417 RESID 49 (L): H 9.519 9.519 9.321 0.198 RESID 50 (D): N 115.013 115.013 119.894 -4.881 RESID 50 (D): HA 4.168 4.168 4.387 -0.219 RESID 50 (D): C 176.486 176.486 177.497 -1.011 RESID 50 (D): CA 58.352 58.352 56.347 2.005 RESID 50 (D): CB 41.259 41.259 40.579 0.680 RESID 50 (D): H 8.191 8.191 7.831 0.360 RESID 51 (L): N 118.298 118.298 118.503 -0.205 RESID 51 (L): HA 4.329 4.329 4.284 0.045 RESID 51 (L): C 175.556 175.556 176.558 -1.002 RESID 51 (L): CA 54.483 54.483 55.354 -0.871 RESID 51 (L): CB 39.219 39.219 41.865 -2.646 RESID 51 (L): H 8.732 8.732 7.754 0.978 RESID 52 (T): N 106.427 106.427 109.587 -3.160 RESID 52 (T): HA 2.784 2.784 4.408 -1.624 RESID 52 (T): C 172.812 172.812 173.224 -0.412 RESID 52 (T): CA 58.759 58.759 60.505 -1.746 RESID 52 (T): CB 71.985 71.985 71.729 0.256 RESID 52 (T): H 7.574 7.574 7.462 0.112 RESID 53 (D): HA 4.398 4.398 4.774 -0.376 RESID 53 (D): CA 52.757 52.757 52.807 -0.050 RESID 53 (D): CB 40.737 40.737 39.149 1.588 RESID 54 (F): N 117.929 117.929 119.825 -1.896 RESID 54 (F): HA 4.498 4.498 4.823 -0.325 RESID 54 (F): C 176.169 176.169 175.905 0.264 RESID 54 (F): CA 57.477 57.477 56.766 0.711 RESID 54 (F): CB 39.270 39.270 40.781 -1.511 RESID 54 (F): H 7.575 7.575 7.645 -0.070 RESID 55 (H): N 115.333 115.333 115.061 0.272 RESID 55 (H): HA 4.585 4.585 4.307 0.278 RESID 55 (H): C 175.080 175.080 173.667 1.413 RESID 55 (H): CA 56.439 56.439 57.349 -0.910 RESID 55 (H): CB 31.104 31.104 29.562 1.542 RESID 55 (H): H 9.230 9.230 8.765 0.465 RESID 56 (T): N 106.891 106.891 108.105 -1.214 RESID 56 (T): HA 4.528 4.528 4.425 0.103 RESID 56 (T): C 173.696 173.696 173.600 0.096 RESID 56 (T): CA 58.725 58.725 61.072 -2.347 RESID 56 (T): CB 72.851 72.851 70.396 2.455 RESID 56 (T): H 7.343 7.343 7.429 -0.086 RESID 57 (E): N 121.798 121.798 123.854 -2.056 RESID 57 (E): HA 3.611 3.611 4.052 -0.441 RESID 57 (E): C 178.417 178.417 178.118 0.299 RESID 57 (E): CA 59.380 59.380 59.162 0.218 RESID 57 (E): CB 29.873 29.873 29.703 0.171 RESID 57 (E): H 8.841 8.841 8.779 0.062 RESID 58 (K): N 121.091 121.091 119.319 1.772 RESID 58 (K): HA 3.903 3.903 3.996 -0.093 RESID 58 (K): C 177.745 177.745 178.819 -1.074 RESID 58 (K): CA 59.470 59.470 59.638 -0.168 RESID 58 (K): CB 32.130 32.130 32.091 0.039 RESID 58 (K): H 8.307 8.307 8.203 0.104 RESID 59 (E): N 117.790 117.790 120.026 -2.236 RESID 59 (E): HA 3.852 3.852 4.117 -0.265 RESID 59 (E): C 178.051 178.051 178.416 -0.365 RESID 59 (E): CA 59.094 59.094 58.863 0.231 RESID 59 (E): CB 30.468 30.468 29.479 0.989 RESID 59 (E): H 7.537 7.537 7.672 -0.135 RESID 60 (L): N 118.763 118.763 121.269 -2.506 RESID 60 (L): HA 3.211 3.211 1.745 1.466 RESID 60 (L): C 178.070 178.070 178.237 -0.167 RESID 60 (L): CA 59.007 59.007 57.421 1.586 RESID 60 (L): CB 42.750 42.750 41.833 0.917 RESID 60 (L): H 7.321 7.321 7.477 -0.156 RESID 61 (N): N 116.987 116.987 115.720 1.267 RESID 61 (N): HA 4.127 4.127 4.325 -0.198 RESID 61 (N): C 177.689 177.689 177.142 0.547 RESID 61 (N): CA 57.310 57.310 56.089 1.221 RESID 61 (N): CB 39.288 39.288 38.530 0.758 RESID 61 (N): H 8.335 8.335 7.904 0.431 RESID 62 (D): N 120.935 120.935 120.151 0.784 RESID 62 (D): HA 4.306 4.306 4.375 -0.069 RESID 62 (D): C 178.868 178.868 177.783 1.085 RESID 62 (D): CA 57.510 57.510 56.735 0.775 RESID 62 (D): CB 39.596 39.596 41.081 -1.485 RESID 62 (D): H 8.376 8.376 7.728 0.648 RESID 63 (K): N 119.626 119.626 119.851 -0.225 RESID 63 (K): HA 4.168 4.168 4.227 -0.059 RESID 63 (K): C 179.458 179.458 178.695 0.763 RESID 63 (K): CA 55.698 55.698 58.587 -2.889 RESID 63 (K): CB 31.082 31.082 32.446 -1.364 RESID 63 (K): H 7.748 7.748 7.711 0.037 RESID 64 (L): N 120.255 120.255 120.360 -0.105 RESID 64 (L): HA 3.688 3.688 4.207 -0.519 RESID 64 (L): C 178.732 178.732 178.711 0.021 RESID 64 (L): CA 57.722 57.722 58.468 -0.746 RESID 64 (L): CB 41.236 41.236 41.705 -0.469 RESID 64 (L): H 8.221 8.221 7.617 0.604 RESID 65 (N): N 113.630 113.630 116.583 -2.953 RESID 65 (N): HA 4.580 4.580 4.173 0.407 RESID 65 (N): C 178.394 178.394 177.767 0.627 RESID 65 (N): CA 55.628 55.628 56.564 -0.936 RESID 65 (N): CB 38.269 38.269 38.037 0.232 RESID 65 (N): H 7.482 7.482 7.836 -0.354 RESID 66 (D): N 120.683 120.683 120.037 0.646 RESID 66 (D): HA 4.482 4.482 4.427 0.055 RESID 66 (D): C 179.095 179.095 178.966 0.129 RESID 66 (D): CA 56.623 56.623 57.927 -1.304 RESID 66 (D): CB 39.883 39.883 41.135 -1.252 RESID 66 (D): H 7.834 7.834 8.052 -0.218 RESID 67 (Y): N 116.512 116.512 120.686 -4.174 RESID 67 (Y): HA 3.984 3.984 4.343 -0.359 RESID 67 (Y): C 176.554 176.554 177.773 -1.219 RESID 67 (Y): CA 62.142 62.142 60.806 1.337 RESID 67 (Y): CB 37.436 37.436 38.297 -0.861 RESID 67 (Y): H 8.132 8.132 7.831 0.301 RESID 68 (Y): N 118.786 118.786 120.213 -1.427 RESID 68 (Y): HA 3.632 3.632 3.177 0.455 RESID 68 (Y): C 177.915 177.915 177.631 0.284 RESID 68 (Y): CA 61.395 61.395 61.514 -0.119 RESID 68 (Y): CB 37.345 37.345 37.224 0.121 RESID 68 (Y): H 7.558 7.558 8.258 -0.700 RESID 69 (A): N 120.715 120.715 122.286 -1.571 RESID 69 (A): HA 3.935 3.935 3.949 -0.014 RESID 69 (A): C 179.390 179.390 179.284 0.106 RESID 69 (A): CA 54.015 54.015 54.663 -0.648 RESID 69 (A): CB 18.529 18.529 17.780 0.749 RESID 69 (A): H 7.453 7.453 7.610 -0.157 RESID 70 (L): N 117.212 117.212 119.180 -1.968 RESID 70 (L): HA 3.765 3.765 3.896 -0.131 RESID 70 (L): C 177.280 177.280 177.960 -0.680 RESID 70 (L): CA 56.634 56.634 56.843 -0.208 RESID 70 (L): CB 41.045 41.045 41.760 -0.715 RESID 70 (L): H 7.764 7.764 8.066 -0.302 RESID 71 (K): N 118.756 118.756 118.773 -0.017 RESID 71 (K): HA 3.039 3.039 3.439 -0.400 RESID 71 (K): C 177.121 177.121 177.796 -0.675 RESID 71 (K): CA 58.865 58.865 58.676 0.189 RESID 71 (K): CB 31.247 31.247 30.900 0.347 RESID 71 (K): H 7.001 7.001 7.904 -0.903 RESID 72 (H): N 113.331 113.331 118.206 -4.875 RESID 72 (H): HA 4.304 4.304 4.254 0.050 RESID 72 (H): C 174.232 174.232 176.172 -1.940 RESID 72 (H): CA 57.245 57.245 58.854 -1.609 RESID 72 (H): CB 30.221 30.221 30.132 0.089 RESID 72 (H): H 6.973 6.973 7.519 -0.546 RESID 73 (V): N 121.486 121.486 120.097 1.389 RESID 73 (V): HA 4.531 4.531 4.469 0.062 RESID 73 (V): CA 59.159 59.159 59.629 -0.470 RESID 73 (V): CB 30.604 30.604 32.676 -2.072 RESID 73 (V): H 7.821 7.821 7.932 -0.111 RESID 74 (P): HA 4.070 4.070 4.534 -0.464 RESID 74 (P): CA 66.637 66.637 65.519 1.118 RESID 74 (P): CB 32.212 32.212 32.242 -0.030 RESID 75 (K): N 116.832 116.832 119.805 -2.973 RESID 75 (K): HA 4.099 4.099 4.129 -0.030 RESID 75 (K): C 180.048 180.048 177.801 2.247 RESID 75 (K): CA 59.398 59.398 58.639 0.759 RESID 75 (K): CB 31.296 31.296 30.686 0.610 RESID 75 (K): H 9.234 9.234 8.731 0.503 RESID 76 (C): N 116.333 116.333 116.192 0.141 RESID 76 (C): HA 4.320 4.320 4.722 -0.402 RESID 76 (C): C 175.012 175.012 176.698 -1.686 RESID 76 (C): CA 58.297 58.297 60.132 -1.835 RESID 76 (C): CB 38.803 38.803 26.714 12.089 RESID 76 (C): H 7.496 7.496 8.082 -0.586 RESID 77 (W): N 119.987 119.987 123.788 -3.801 RESID 77 (W): HA 4.452 4.452 4.209 0.243 RESID 77 (W): C 177.462 177.462 177.766 -0.304 RESID 77 (W): CA 58.821 58.821 59.884 -1.063 RESID 77 (W): CB 30.425 30.425 29.291 1.134 RESID 77 (W): H 8.254 8.254 8.309 -0.055 RESID 78 (A): N 116.093 116.093 119.590 -3.497 RESID 78 (A): HA 3.736 3.736 3.661 0.075 RESID 78 (A): C 178.845 178.845 179.292 -0.447 RESID 78 (A): CA 54.188 54.188 53.981 0.207 RESID 78 (A): CB 18.323 18.323 17.617 0.706 RESID 78 (A): H 7.968 7.968 8.045 -0.077 RESID 79 (A): N 116.351 116.351 120.995 -4.644 RESID 79 (A): HA 4.147 4.147 4.170 -0.023 RESID 79 (A): C 178.414 178.414 177.992 0.422 RESID 79 (A): CA 53.243 53.243 54.291 -1.048 RESID 79 (A): CB 19.832 19.832 18.906 0.926 RESID 79 (A): H 6.929 6.929 7.183 -0.254 RESID 80 (I): N 115.150 115.150 116.806 -1.656 RESID 80 (I): HA 4.218 4.218 4.337 -0.119 RESID 80 (I): C 176.350 176.350 176.137 0.213 RESID 80 (I): CA 62.069 62.069 59.669 2.400 RESID 80 (I): CB 39.375 39.375 38.287 1.088 RESID 80 (I): H 8.695 8.695 7.581 1.114 RESID 81 (Q): N 122.564 122.564 121.820 0.744 RESID 81 (Q): HA 3.332 3.332 3.932 -0.600 RESID 81 (Q): C 173.470 173.470 175.166 -1.696 RESID 81 (Q): CA 61.829 61.829 61.407 0.422 RESID 81 (Q): CB 25.973 25.973 27.015 -1.042 RESID 81 (Q): H 7.315 7.315 7.359 -0.044 RESID 82 (P): HA 4.076 4.076 4.228 -0.152 RESID 82 (P): CA 65.894 65.894 64.830 1.064 RESID 82 (P): CB 30.481 30.481 31.494 -1.013 RESID 83 (F): N 119.137 119.137 119.196 -0.059 RESID 83 (F): HA 4.289 4.289 4.401 -0.112 RESID 83 (F): C 175.919 175.919 176.411 -0.492 RESID 83 (F): CA 59.712 59.712 56.959 2.753 RESID 83 (F): CB 39.329 39.329 38.819 0.510 RESID 83 (F): H 6.892 6.892 7.875 -0.983 RESID 84 (L): N 116.693 116.693 119.753 -3.060 RESID 84 (L): HA 3.611 3.611 3.649 -0.038 RESID 84 (L): C 180.297 180.297 177.996 2.301 RESID 84 (L): CA 57.952 57.952 57.930 0.022 RESID 84 (L): CB 41.645 41.645 40.516 1.129 RESID 84 (L): H 8.589 8.589 7.929 0.660 RESID 85 (C): N 115.085 115.085 115.938 -0.853 RESID 85 (C): HA 4.127 4.127 4.240 -0.113 RESID 85 (C): C 175.556 175.556 176.428 -0.872 RESID 85 (C): CA 57.678 57.678 61.858 -4.180 RESID 85 (C): CB 39.396 39.396 26.700 12.696 RESID 85 (C): H 8.001 8.001 7.312 0.689 RESID 86 (A): N 121.743 121.743 120.646 1.097 RESID 86 (A): HA 3.922 3.922 4.254 -0.332 RESID 86 (A): C 177.745 177.745 177.062 0.683 RESID 86 (A): CA 54.306 54.306 53.536 0.770 RESID 86 (A): CB 18.778 18.778 18.174 0.605 RESID 86 (A): H 7.671 7.671 8.158 -0.487 RESID 87 (V): N 115.667 115.667 117.301 -1.634 RESID 87 (V): HA 3.735 3.735 3.334 0.401 RESID 87 (V): C 175.806 175.806 176.120 -0.314 RESID 87 (V): CA 64.622 64.622 64.571 0.051 RESID 87 (V): CB 32.936 32.936 31.639 1.297 RESID 87 (V): H 7.460 7.460 7.122 0.338 RESID 88 (F): N 115.306 115.306 113.880 1.426 RESID 88 (F): HA 4.048 4.048 4.588 -0.540 RESID 88 (F): C 176.192 176.192 175.057 1.135 RESID 88 (F): CA 60.420 60.420 58.806 1.614 RESID 88 (F): CB 40.182 40.182 39.928 0.254 RESID 88 (F): H 8.930 8.930 7.478 1.452 RESID 89 (K): N 115.470 115.470 119.378 -3.908 RESID 89 (K): HA 4.816 4.816 4.952 -0.136 RESID 89 (K): C 184.176 184.176 173.928 10.248 RESID 89 (K): CA 53.428 53.428 52.865 0.563 RESID 89 (K): CB 33.274 33.274 31.987 1.287 RESID 89 (K): H 7.802 7.802 7.831 -0.029 RESID 90 (P): HA 4.250 4.250 4.393 -0.143 RESID 90 (P): CA 62.682 62.682 62.489 0.193 RESID 90 (P): CB 32.358 32.358 32.346 0.012 RESID 91 (K): N 122.391 122.391 123.066 -0.675 RESID 91 (K): HA 3.039 3.039 2.951 0.088 RESID 91 (K): C 173.356 173.356 175.223 -1.867 RESID 91 (K): CA 58.027 58.027 55.941 2.086 RESID 91 (K): CB 31.285 31.285 32.060 -0.775 RESID 91 (K): H 8.537 8.537 8.359 0.178 RESID 92 (C): N 127.562 127.562 127.479 0.083 RESID 92 (C): HA 5.391 5.391 4.979 0.412 RESID 92 (C): C 171.655 171.655 173.576 -1.921 RESID 92 (C): CA 53.804 53.804 57.137 -3.333 RESID 92 (C): CB 41.219 41.219 26.986 14.233 RESID 92 (C): H 7.037 7.037 8.115 -1.078 RESID 93 (E): N 124.483 124.483 127.370 -2.887 RESID 93 (E): HA 4.492 4.492 4.698 -0.206 RESID 93 (E): C 173.371 173.371 174.849 -1.478 RESID 93 (E): CA 54.874 54.874 54.387 0.487 RESID 93 (E): CB 34.630 34.630 32.525 2.105 RESID 93 (E): H 9.401 9.401 7.954 1.447 RESID 94 (K): N 122.694 122.694 120.626 2.068 RESID 94 (K): HA 4.581 4.581 4.742 -0.161 RESID 94 (K): C 176.509 176.509 176.332 0.177 RESID 94 (K): CA 55.856 55.856 55.463 0.393 RESID 94 (K): CB 31.809 31.809 33.178 -1.369 RESID 94 (K): H 8.526 8.526 8.530 -0.004 RESID 95 (I): N 128.382 128.382 126.786 1.596 RESID 95 (I): HA 4.049 4.049 4.196 -0.147 RESID 95 (I): C 176.337 176.337 175.990 0.347 RESID 95 (I): CA 60.847 60.847 60.256 0.591 RESID 95 (I): CB 39.625 39.625 37.967 1.658 RESID 95 (I): H 9.001 9.001 8.450 0.551 RESID 96 (N): N 127.596 127.596 127.514 0.082 RESID 96 (N): HA 4.212 4.212 4.436 -0.224 RESID 96 (N): C 175.496 175.496 175.109 0.387 RESID 96 (N): CA 53.970 53.970 53.554 0.416 RESID 96 (N): CB 37.238 37.238 38.075 -0.837 RESID 96 (N): H 9.474 9.474 9.326 0.148 RESID 97 (G): N 101.656 101.656 102.690 -1.034 RESID 97 (G): C 173.651 173.651 173.588 0.063 RESID 97 (G): CA 45.167 45.167 44.834 0.333 RESID 97 (G): H 8.476 8.476 8.270 0.206 RESID 98 (E): N 120.042 120.042 120.519 -0.477 RESID 98 (E): HA 4.587 4.587 4.497 0.090 RESID 98 (E): C 174.422 174.422 175.210 -0.788 RESID 98 (E): CA 54.294 54.294 54.295 -0.001 RESID 98 (E): CB 32.934 32.934 31.410 1.524 RESID 98 (E): H 7.591 7.591 7.560 0.031 RESID 99 (D): N 126.603 126.603 127.841 -1.238 RESID 99 (D): HA 4.340 4.340 4.528 -0.188 RESID 99 (D): C 176.214 176.214 175.594 0.620 RESID 99 (D): CA 55.408 55.408 55.812 -0.404 RESID 99 (D): CB 41.629 41.629 40.489 1.140 RESID 99 (D): H 8.489 8.489 8.793 -0.304 RESID 100 (M): N 121.977 121.977 121.794 0.183 RESID 100 (M): HA 4.911 4.911 5.463 -0.552 RESID 100 (M): C 172.900 172.900 174.742 -1.842 RESID 100 (M): CA 53.649 53.649 53.526 0.123 RESID 100 (M): CB 35.529 35.529 36.896 -1.367 RESID 100 (M): H 8.853 8.853 9.015 -0.162 RESID 101 (V): N 119.963 119.963 113.118 6.845 RESID 101 (V): HA 4.814 4.814 4.609 0.205 RESID 101 (V): C 172.991 172.991 173.525 -0.534 RESID 101 (V): CA 58.203 58.203 59.316 -1.113 RESID 101 (V): CB 34.629 34.629 34.660 -0.031 RESID 101 (V): H 8.964 8.964 8.133 0.831 RESID 102 (Y): N 125.849 125.849 121.679 4.170 RESID 102 (Y): HA 4.444 4.444 4.774 -0.330 RESID 102 (Y): C 176.464 176.464 175.951 0.513 RESID 102 (Y): CA 57.549 57.549 57.548 0.001 RESID 102 (Y): CB 38.274 38.274 39.780 -1.506 RESID 102 (Y): H 8.137 8.137 8.026 0.111 RESID 103 (L): N 123.151 123.151 122.115 1.036 RESID 103 (L): HA 4.683 4.683 5.008 -0.325 RESID 103 (L): CA 52.426 52.426 51.436 0.990 RESID 103 (L): CB 42.038 42.038 41.771 0.267 RESID 103 (L): H 8.308 8.308 8.147 0.161 RESID 104 (P): HA 4.678 4.678 4.625 0.053 RESID 104 (P): CA 61.704 61.704 62.644 -0.940 RESID 104 (P): CB 32.020 32.020 32.698 -0.678 RESID 105 (S): N 113.955 113.955 114.683 -0.728 RESID 105 (S): HA 4.632 4.632 4.697 -0.065 RESID 105 (S): C 175.473 175.473 176.372 -0.899 RESID 105 (S): CA 56.324 56.324 57.198 -0.874 RESID 105 (S): CB 65.193 65.193 65.286 -0.093 RESID 105 (S): H 7.668 7.668 8.109 -0.441 RESID 106 (Y): N 122.582 122.582 120.194 2.388 RESID 106 (Y): HA 3.724 3.724 4.098 -0.374 RESID 106 (Y): C 178.116 178.116 177.344 0.772 RESID 106 (Y): CA 62.057 62.057 60.454 1.603 RESID 106 (Y): CB 37.925 37.925 37.955 -0.030 RESID 106 (Y): H 8.492 8.492 9.060 -0.568 RESID 107 (E): N 118.362 118.362 120.142 -1.780 RESID 107 (E): HA 3.846 3.846 3.597 0.249 RESID 107 (E): C 177.421 177.421 178.328 -0.907 RESID 107 (E): CA 58.867 58.867 59.118 -0.251 RESID 107 (E): CB 28.969 28.969 28.789 0.180 RESID 107 (E): H 8.503 8.503 7.629 0.874 RESID 108 (M): N 116.221 116.221 117.799 -1.578 RESID 108 (M): HA 3.708 3.708 3.907 -0.199 RESID 108 (M): C 176.804 176.804 178.074 -1.270 RESID 108 (M): CA 58.648 58.648 58.423 0.225 RESID 108 (M): CB 33.058 33.058 31.536 1.522 RESID 108 (M): H 7.409 7.409 7.804 -0.395 RESID 109 (C): N 114.131 114.131 116.713 -2.582 RESID 109 (C): HA 3.857 3.857 3.862 -0.005 RESID 109 (C): C 178.047 178.047 176.939 1.108 RESID 109 (C): CA 58.737 58.737 60.812 -2.075 RESID 109 (C): CB 35.006 35.006 25.827 9.179 RESID 109 (C): H 6.817 6.817 7.727 -0.910 RESID 110 (R): N 124.629 124.629 121.360 3.269 RESID 110 (R): HA 3.376 3.376 4.064 -0.688 RESID 110 (R): C 179.435 179.435 178.121 1.314 RESID 110 (R): CA 59.641 59.641 59.247 0.394 RESID 110 (R): CB 29.273 29.273 29.697 -0.424 RESID 110 (R): H 8.885 8.885 7.868 1.017 RESID 111 (I): N 113.379 113.379 117.396 -4.017 RESID 111 (I): HA 3.796 3.796 3.732 0.064 RESID 111 (I): C 175.624 175.624 177.430 -1.806 RESID 111 (I): CA 63.811 63.811 63.873 -0.062 RESID 111 (I): CB 38.229 38.229 36.492 1.737 RESID 111 (I): H 7.422 7.422 8.033 -0.611 RESID 112 (T): N 109.403 109.403 110.048 -0.645 RESID 112 (T): HA 3.889 3.889 4.274 -0.385 RESID 112 (T): C 175.798 175.798 176.255 -0.457 RESID 112 (T): CA 62.856 62.856 65.472 -2.616 RESID 112 (T): CB 70.168 70.168 69.925 0.243 RESID 112 (T): H 7.574 7.574 7.301 0.274 RESID 113 (M): N 119.638 119.638 121.216 -1.578 RESID 113 (M): HA 3.541 3.541 4.459 -0.918 RESID 113 (M): C 177.174 177.174 177.691 -0.517 RESID 113 (M): CA 60.235 60.235 58.660 1.575 RESID 113 (M): CB 32.338 32.338 32.335 0.003 RESID 113 (M): H 7.152 7.152 7.419 -0.267 RESID 114 (E): N 117.224 117.224 120.487 -3.263 RESID 114 (E): HA 4.114 4.114 4.184 -0.070 RESID 114 (E): CA 60.422 60.422 60.828 -0.406 RESID 114 (E): CB 26.103 26.103 27.820 -1.717 RESID 114 (E): H 8.580 8.580 8.661 -0.081 RESID 115 (P): HA 4.304 4.304 4.409 -0.105 RESID 115 (P): CA 65.128 65.128 64.129 0.999 RESID 115 (P): CB 31.141 31.141 31.968 -0.827 RESID 116 (C): N 111.879 111.879 121.649 -9.770 RESID 116 (C): HA 4.679 4.679 4.878 -0.199 RESID 116 (C): C 174.808 174.808 175.953 -1.145 RESID 116 (C): CA 54.060 54.060 58.124 -4.064 RESID 116 (C): CB 42.879 42.879 24.881 17.998 RESID 116 (C): H 7.208 7.208 8.350 -1.142 RESID 117 (R): N 123.750 123.750 123.840 -0.090 RESID 117 (R): HA 3.161 3.161 4.233 -1.072 RESID 117 (R): C 178.210 178.210 177.313 0.897 RESID 117 (R): CA 59.743 59.743 59.840 -0.097 RESID 117 (R): CB 29.486 29.486 30.451 -0.965 RESID 117 (R): H 7.436 7.436 7.794 -0.358 RESID 118 (I): N 116.384 116.384 117.865 -1.481 RESID 118 (I): HA 4.000 4.000 3.742 0.258 RESID 118 (I): C 176.577 176.577 176.533 0.044 RESID 118 (I): CA 63.166 63.166 62.772 0.394 RESID 118 (I): CB 37.781 37.781 36.670 1.111 RESID 118 (I): H 8.130 8.130 8.100 0.030 RESID 119 (L): N 119.738 119.738 118.861 0.877 RESID 119 (L): HA 4.540 4.540 4.286 0.254 RESID 119 (L): C 178.346 178.346 177.268 1.078 RESID 119 (L): CA 54.697 54.697 52.598 2.099 RESID 119 (L): CB 42.872 42.872 39.281 3.591 RESID 119 (L): H 7.771 7.771 8.034 -0.263 RESID 120 (Y): N 121.945 121.945 118.171 3.774 RESID 120 (Y): HA 4.125 4.125 4.098 0.027 RESID 120 (Y): C 176.169 176.169 175.801 0.368 RESID 120 (Y): CA 59.682 59.682 59.744 -0.062 RESID 120 (Y): CB 37.180 37.180 37.573 -0.393 RESID 120 (Y): H 7.886 7.886 7.253 0.633 RESID 121 (N): N 115.992 115.992 111.044 4.948 RESID 121 (N): HA 4.885 4.885 4.713 0.172 RESID 121 (N): C 175.612 175.612 175.097 0.515 RESID 121 (N): CA 52.670 52.670 53.249 -0.579 RESID 121 (N): CB 38.058 38.058 38.514 -0.457 RESID 121 (N): H 8.228 8.228 8.048 0.180 RESID 122 (T): N 109.094 109.094 116.261 -7.167 RESID 122 (T): HA 4.682 4.682 4.317 0.365 RESID 122 (T): C 175.844 175.844 175.349 0.495 RESID 122 (T): CA 61.815 61.815 62.805 -0.990 RESID 122 (T): CB 72.484 72.484 69.902 2.582 RESID 122 (T): H 7.649 7.649 8.191 -0.542 RESID 123 (T): N 112.067 112.067 118.283 -6.216 RESID 123 (T): HA 4.026 4.026 4.610 -0.584 RESID 123 (T): C 175.033 175.033 173.833 1.200 RESID 123 (T): CA 63.174 63.174 60.495 2.679 RESID 123 (T): CB 68.529 68.529 68.351 0.178 RESID 123 (T): H 8.261 8.261 8.430 -0.169 RESID 124 (F): N 118.139 118.139 125.147 -7.008 RESID 124 (F): HA 4.153 4.153 4.428 -0.275 RESID 124 (F): C 175.398 175.398 174.820 0.578 RESID 124 (F): CA 59.890 59.890 58.680 1.210 RESID 124 (F): CB 39.668 39.668 39.467 0.201 RESID 124 (F): H 7.764 7.764 7.964 -0.200 RESID 125 (F): N 118.447 118.447 119.095 -0.648 RESID 125 (F): HA 4.662 4.662 4.512 0.150 RESID 125 (F): CA 56.245 56.245 55.395 0.850 RESID 125 (F): CB 38.810 38.810 39.077 -0.267 RESID 125 (F): H 7.670 7.670 7.969 -0.299 RESID 126 (P): HA 4.398 4.398 4.625 -0.227 RESID 126 (P): CA 62.432 62.432 62.503 -0.071 RESID 126 (P): CB 32.670 32.670 32.570 0.100 RESID 127 (K): N 118.753 118.753 119.501 -0.748 RESID 127 (K): HA 3.580 3.580 4.132 -0.552 RESID 127 (K): C 177.977 177.977 177.384 0.593 RESID 127 (K): CA 60.279 60.279 58.464 1.815 RESID 127 (K): CB 31.599 31.599 31.195 0.404 RESID 127 (K): H 8.565 8.565 8.773 -0.208 RESID 128 (F): N 110.638 110.638 118.271 -7.633 RESID 128 (F): HA 4.481 4.481 4.300 0.181 RESID 128 (F): C 173.946 173.946 175.190 -1.244 RESID 128 (F): CA 57.841 57.841 59.972 -2.131 RESID 128 (F): CB 36.807 36.807 38.647 -1.840 RESID 128 (F): H 6.795 6.795 8.010 -1.215 RESID 129 (L): N 119.653 119.653 118.871 0.782 RESID 129 (L): HA 4.710 4.710 3.687 1.023 RESID 129 (L): C 175.398 175.398 176.824 -1.426 RESID 129 (L): CA 53.169 53.169 55.562 -2.393 RESID 129 (L): CB 44.901 44.901 42.611 2.290 RESID 129 (L): H 7.204 7.204 7.613 -0.409 RESID 130 (R): N 116.807 116.807 114.953 1.854 RESID 130 (R): HA 4.328 4.328 3.984 0.344 RESID 130 (R): C 177.099 177.099 175.073 2.026 RESID 130 (R): CA 55.250 55.250 56.270 -1.020 RESID 130 (R): CB 30.355 30.355 28.373 1.982 RESID 130 (R): H 7.090 7.090 8.374 -1.284 RESID 131 (C): N 117.271 117.271 117.250 0.021 RESID 131 (C): HA 4.588 4.588 4.625 -0.037 RESID 131 (C): C 175.022 175.022 173.615 1.407 RESID 131 (C): CA 54.449 54.449 57.890 -3.441 RESID 131 (C): CB 34.958 34.958 29.790 5.168 RESID 131 (C): H 8.210 8.210 8.099 0.111 RESID 132 (N): N 120.232 120.232 124.126 -3.894 RESID 132 (N): HA 4.811 4.811 4.789 0.022 RESID 132 (N): C 175.080 175.080 174.129 0.951 RESID 132 (N): CA 53.188 53.188 52.433 0.755 RESID 132 (N): CB 40.003 40.003 39.064 0.939 RESID 132 (N): H 7.801 7.801 8.413 -0.612 RESID 133 (E): N 123.435 123.435 122.969 0.466 RESID 133 (E): HA 4.225 4.225 4.366 -0.141 RESID 133 (E): C 176.447 176.447 176.772 -0.325 RESID 133 (E): CA 57.928 57.928 57.532 0.396 RESID 133 (E): CB 29.822 29.822 30.470 -0.648 RESID 133 (E): H 9.086 9.086 8.645 0.441 RESID 134 (T): N 113.403 113.403 113.369 0.034 RESID 134 (T): HA 3.964 3.964 4.404 -0.440 RESID 134 (T): C 174.853 174.853 175.513 -0.660 RESID 134 (T): CA 63.694 63.694 62.635 1.059 RESID 134 (T): CB 68.841 68.841 68.582 0.259 RESID 134 (T): H 8.067 8.067 8.261 -0.194 RESID 135 (L): N 121.377 121.377 120.687 0.690 RESID 135 (L): HA 3.964 3.964 4.640 -0.676 RESID 135 (L): C 176.215 176.215 175.873 0.342 RESID 135 (L): CA 55.656 55.656 55.251 0.405 RESID 135 (L): CB 42.291 42.291 42.580 -0.289 RESID 135 (L): H 7.448 7.448 7.859 -0.411 RESID 136 (F): N 117.704 117.704 111.546 6.158 RESID 136 (F): HA 5.202 5.202 4.984 0.218 RESID 136 (F): C 179.412 179.412 173.287 6.125 RESID 136 (F): CA 53.495 53.495 55.137 -1.642 RESID 136 (F): CB 39.248 39.248 36.919 2.329 RESID 136 (F): H 7.542 7.542 7.325 0.217 RESID 137 (P): HA 4.528 4.528 4.257 0.271 RESID 137 (P): CA 62.949 62.949 64.729 -1.780 RESID 137 (P): CB 32.242 32.242 32.323 -0.081 RESID 138 (T): N 114.025 114.025 113.000 1.025 RESID 138 (T): HA 4.324 4.324 4.207 0.117 RESID 138 (T): C 174.175 174.175 174.966 -0.791 RESID 138 (T): CA 61.863 61.863 63.798 -1.935 RESID 138 (T): CB 69.742 69.742 69.147 0.595 RESID 138 (T): H 8.452 8.452 8.511 -0.059 N HA C CA CB H RESID 14 (L): -2.952 -0.157 0.180 0.790 -0.947 -0.258 RESID 15 (V): -1.361 0.391 0.053 -2.243 0.154 -0.305 RESID 16 (P): ----- 0.001 ----- -1.515 0.011 ----- RESID 17 (R): 5.950 0.219 0.389 -0.926 1.817 -0.191 RESID 18 (G): 7.166 ----- 0.734 0.111 ----- 0.139 RESID 19 (S): ----- -0.010 ----- 1.264 -1.208 ----- RESID 20 (H): 3.337 -0.269 -0.476 0.325 2.465 -0.136 RESID 21 (M): 1.580 0.057 0.201 -1.433 -1.495 0.737 RESID 22 (V): -2.614 0.442 0.991 -2.145 0.317 0.314 RESID 23 (R): -3.133 -0.078 -0.582 -0.767 1.268 0.467 RESID 24 (R): -0.400 0.187 0.758 0.944 1.784 -0.173 RESID 25 (A): 1.777 -0.169 -2.921 0.740 2.003 0.002 RESID 26 (R): -1.603 0.208 3.145 -1.019 -0.974 -0.527 RESID 27 (C): 7.508 0.739 2.124 -6.202 8.203 1.391 RESID 28 (Y): -2.448 -0.031 ----- 0.567 0.873 -0.073 RESID 29 (P): ----- -0.005 ----- -0.909 -1.052 ----- RESID 30 (T): -3.687 -0.027 -1.486 -2.805 0.945 -0.767 RESID 31 (S): 1.315 0.020 0.059 -0.147 0.843 0.198 RESID 32 (N): -0.625 -0.267 -0.302 0.142 -1.299 0.085 RESID 33 (A): -2.705 -0.112 1.830 -0.522 0.056 0.216 RESID 34 (T): -3.993 0.315 2.383 -1.038 0.424 0.039 RESID 35 (N): 0.164 -0.117 0.167 -0.735 -3.074 -0.547 RESID 36 (T): -9.057 0.500 1.121 -2.653 1.490 -0.575 RESID 37 (C): -5.535 -0.766 0.147 -2.809 17.114 0.229 RESID 38 (F): 3.145 0.140 -0.314 0.668 -1.219 -0.335 RESID 39 (G): -2.682 ----- -0.361 -0.146 ----- 0.051 RESID 40 (S): -5.097 0.194 -0.454 -1.335 0.167 -0.616 RESID 41 (K): 0.343 -0.032 0.330 -0.225 -0.708 0.318 RESID 42 (L): 4.016 -0.190 ----- 0.751 0.592 0.143 RESID 43 (P): ----- 0.171 ----- -1.271 -1.939 ----- RESID 44 (Y): 1.638 -0.242 0.378 -0.765 -1.706 -0.268 RESID 45 (E): -0.006 -0.410 1.628 1.446 0.444 -0.310 RESID 46 (L): 0.170 -0.354 -0.586 -0.036 -1.989 0.552 RESID 47 (S): -1.327 0.513 1.570 -3.812 -0.405 -0.433 RESID 48 (S): -9.061 0.079 0.720 1.308 2.856 -0.090 RESID 49 (L): -1.314 -0.079 1.193 -0.824 0.417 0.198 RESID 50 (D): -4.881 -0.219 -1.011 2.005 0.680 0.360 RESID 51 (L): -0.205 0.045 -1.002 -0.871 -2.646 0.978 RESID 52 (T): -3.160 -1.624 -0.412 -1.746 0.256 0.112 RESID 53 (D): ----- -0.376 ----- -0.050 1.588 ----- RESID 54 (F): -1.896 -0.325 0.264 0.711 -1.511 -0.070 RESID 55 (H): 0.272 0.278 1.413 -0.910 1.542 0.465 RESID 56 (T): -1.214 0.103 0.096 -2.347 2.455 -0.086 RESID 57 (E): -2.056 -0.441 0.299 0.218 0.171 0.062 RESID 58 (K): 1.772 -0.093 -1.074 -0.168 0.039 0.104 RESID 59 (E): -2.236 -0.265 -0.365 0.231 0.989 -0.135 RESID 60 (L): -2.506 1.466 -0.167 1.586 0.917 -0.156 RESID 61 (N): 1.267 -0.198 0.547 1.221 0.758 0.431 RESID 62 (D): 0.784 -0.069 1.085 0.775 -1.485 0.648 RESID 63 (K): -0.225 -0.059 0.763 -2.889 -1.364 0.037 RESID 64 (L): -0.105 -0.519 0.021 -0.746 -0.469 0.604 RESID 65 (N): -2.953 0.407 0.627 -0.936 0.232 -0.354 RESID 66 (D): 0.646 0.055 0.129 -1.304 -1.252 -0.218 RESID 67 (Y): -4.174 -0.359 -1.219 1.337 -0.861 0.301 RESID 68 (Y): -1.427 0.455 0.284 -0.119 0.121 -0.700 RESID 69 (A): -1.571 -0.014 0.106 -0.648 0.749 -0.157 RESID 70 (L): -1.968 -0.131 -0.680 -0.208 -0.715 -0.302 RESID 71 (K): -0.017 -0.400 -0.675 0.189 0.347 -0.903 RESID 72 (H): -4.875 0.050 -1.940 -1.609 0.089 -0.546 RESID 73 (V): 1.389 0.062 ----- -0.470 -2.072 -0.111 RESID 74 (P): ----- -0.464 ----- 1.118 -0.030 ----- RESID 75 (K): -2.973 -0.030 2.247 0.759 0.610 0.503 RESID 76 (C): 0.141 -0.402 -1.686 -1.835 12.089 -0.586 RESID 77 (W): -3.801 0.243 -0.304 -1.063 1.134 -0.055 RESID 78 (A): -3.497 0.075 -0.447 0.207 0.706 -0.077 RESID 79 (A): -4.644 -0.023 0.422 -1.048 0.926 -0.254 RESID 80 (I): -1.656 -0.119 0.213 2.400 1.088 1.114 RESID 81 (Q): 0.744 -0.600 -1.696 0.422 -1.042 -0.044 RESID 82 (P): ----- -0.152 ----- 1.064 -1.013 ----- RESID 83 (F): -0.059 -0.112 -0.492 2.753 0.510 -0.983 RESID 84 (L): -3.060 -0.038 2.301 0.022 1.129 0.660 RESID 85 (C): -0.853 -0.113 -0.872 -4.180 12.696 0.689 RESID 86 (A): 1.097 -0.332 0.683 0.770 0.605 -0.487 RESID 87 (V): -1.634 0.401 -0.314 0.051 1.297 0.338 RESID 88 (F): 1.426 -0.540 1.135 1.614 0.254 1.452 RESID 89 (K): -3.908 -0.136 10.248 0.563 1.287 -0.029 RESID 90 (P): ----- -0.143 ----- 0.193 0.012 ----- RESID 91 (K): -0.675 0.088 -1.867 2.086 -0.775 0.178 RESID 92 (C): 0.083 0.412 -1.921 -3.333 14.233 -1.078 RESID 93 (E): -2.887 -0.206 -1.478 0.487 2.105 1.447 RESID 94 (K): 2.068 -0.161 0.177 0.393 -1.369 -0.004 RESID 95 (I): 1.596 -0.147 0.347 0.591 1.658 0.551 RESID 96 (N): 0.082 -0.224 0.387 0.416 -0.837 0.148 RESID 97 (G): -1.034 ----- 0.063 0.333 ----- 0.206 RESID 98 (E): -0.477 0.090 -0.788 -0.001 1.524 0.031 RESID 99 (D): -1.238 -0.188 0.620 -0.404 1.140 -0.304 RESID 100 (M): 0.183 -0.552 -1.842 0.123 -1.367 -0.162 RESID 101 (V): 6.845 0.205 -0.534 -1.113 -0.031 0.831 RESID 102 (Y): 4.170 -0.330 0.513 0.001 -1.506 0.111 RESID 103 (L): 1.036 -0.325 ----- 0.990 0.267 0.161 RESID 104 (P): ----- 0.053 ----- -0.940 -0.678 ----- RESID 105 (S): -0.728 -0.065 -0.899 -0.874 -0.093 -0.441 RESID 106 (Y): 2.388 -0.374 0.772 1.603 -0.030 -0.568 RESID 107 (E): -1.780 0.249 -0.907 -0.251 0.180 0.874 RESID 108 (M): -1.578 -0.199 -1.270 0.225 1.522 -0.395 RESID 109 (C): -2.582 -0.005 1.108 -2.075 9.179 -0.910 RESID 110 (R): 3.269 -0.688 1.314 0.394 -0.424 1.017 RESID 111 (I): -4.017 0.064 -1.806 -0.062 1.737 -0.611 RESID 112 (T): -0.645 -0.385 -0.457 -2.616 0.243 0.274 RESID 113 (M): -1.578 -0.918 -0.517 1.575 0.003 -0.267 RESID 114 (E): -3.263 -0.070 ----- -0.406 -1.717 -0.081 RESID 115 (P): ----- -0.105 ----- 0.999 -0.827 ----- RESID 116 (C): -9.770 -0.199 -1.145 -4.064 17.998 -1.142 RESID 117 (R): -0.090 -1.072 0.897 -0.097 -0.965 -0.358 RESID 118 (I): -1.481 0.258 0.044 0.394 1.111 0.030 RESID 119 (L): 0.877 0.254 1.078 2.099 3.591 -0.263 RESID 120 (Y): 3.774 0.027 0.368 -0.062 -0.393 0.633 RESID 121 (N): 4.948 0.172 0.515 -0.579 -0.457 0.180 RESID 122 (T): -7.167 0.365 0.495 -0.990 2.582 -0.542 RESID 123 (T): -6.216 -0.584 1.200 2.679 0.178 -0.169 RESID 124 (F): -7.008 -0.275 0.578 1.210 0.201 -0.200 RESID 125 (F): -0.648 0.150 ----- 0.850 -0.267 -0.299 RESID 126 (P): ----- -0.227 ----- -0.071 0.100 ----- RESID 127 (K): -0.748 -0.552 0.593 1.815 0.404 -0.208 RESID 128 (F): -7.633 0.181 -1.244 -2.131 -1.840 -1.215 RESID 129 (L): 0.782 1.023 -1.426 -2.393 2.290 -0.409 RESID 130 (R): 1.854 0.344 2.026 -1.020 1.982 -1.284 RESID 131 (C): 0.021 -0.037 1.407 -3.441 5.168 0.111 RESID 132 (N): -3.894 0.022 0.951 0.755 0.939 -0.612 RESID 133 (E): 0.466 -0.141 -0.325 0.396 -0.648 0.441 RESID 134 (T): 0.034 -0.440 -0.660 1.059 0.259 -0.194 RESID 135 (L): 0.690 -0.676 0.342 0.405 -0.289 -0.411 RESID 136 (F): 6.158 0.218 6.125 -1.642 2.329 0.217 RESID 137 (P): ----- 0.271 ----- -1.780 -0.081 ----- RESID 138 (T): 1.025 0.117 -0.791 -1.935 0.595 -0.059 DATA CS_STAT_INFO N RMS: 3.305 ppm Count: 114 Average Difference: 0.857 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 130 Average Difference: 0.052 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.569 ppm Count: 108 Average Difference: -0.217 +/- 1.562 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 126 Average Difference: 0.317 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 3.488 ppm Count: 122 Average Difference: -0.951 +/- 3.370 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 114 Average Difference: 0.024 +/- 0.528 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 109.415 0.985 RESID 13 (G): C 173.560 173.560 171.825 1.735 RESID 13 (G): CA 45.111 45.111 45.551 -0.440 RESID 13 (G): H 8.335 8.335 7.813 0.522 RESID 14 (L): N 121.222 121.222 119.553 1.669 RESID 14 (L): HA 4.378 4.378 4.556 -0.178 RESID 14 (L): C 177.119 177.119 175.837 1.282 RESID 14 (L): CA 54.838 54.838 53.402 1.436 RESID 14 (L): CB 42.429 42.429 45.226 -2.797 RESID 14 (L): H 7.915 7.915 8.215 -0.300 RESID 15 (V): N 123.222 123.222 119.814 3.408 RESID 15 (V): HA 4.335 4.335 4.639 -0.304 RESID 15 (V): C 175.602 175.602 174.134 1.468 RESID 15 (V): CA 59.375 59.375 58.655 0.720 RESID 15 (V): CB 33.197 33.197 34.944 -1.747 RESID 15 (V): H 8.297 8.297 8.389 -0.092 RESID 16 (P): HA 4.379 4.379 4.645 -0.266 RESID 16 (P): CA 62.925 62.925 63.354 -0.429 RESID 16 (P): CB 32.043 32.043 30.746 1.297 RESID 17 (R): N 122.742 122.742 121.546 1.196 RESID 17 (R): HA 4.219 4.219 4.467 -0.248 RESID 17 (R): C 176.586 176.586 175.939 0.647 RESID 17 (R): CA 55.479 55.479 55.654 -0.175 RESID 17 (R): CB 30.889 30.889 31.389 -0.500 RESID 17 (R): H 8.469 8.469 8.338 0.131 RESID 18 (G): N 111.993 111.993 110.171 1.822 RESID 18 (G): C 174.453 174.453 174.025 0.428 RESID 18 (G): CA 45.670 45.670 44.619 1.051 RESID 18 (G): H 8.538 8.538 7.912 0.626 RESID 19 (S): HA 4.318 4.318 4.181 0.137 RESID 19 (S): CA 58.480 58.480 59.672 -1.192 RESID 19 (S): CB 63.535 63.535 63.635 -0.100 RESID 20 (H): N 120.039 120.039 117.133 2.906 RESID 20 (H): HA 4.678 4.678 4.834 -0.156 RESID 20 (H): C 174.263 174.263 174.247 0.016 RESID 20 (H): CA 55.889 55.889 55.299 0.590 RESID 20 (H): CB 32.027 32.027 28.748 3.279 RESID 20 (H): H 8.344 8.344 8.362 -0.018 RESID 21 (M): N 120.453 120.453 120.183 0.270 RESID 21 (M): HA 4.676 4.676 4.726 -0.050 RESID 21 (M): C 174.808 174.808 174.866 -0.058 RESID 21 (M): CA 54.232 54.232 54.862 -0.630 RESID 21 (M): CB 32.377 32.377 34.891 -2.514 RESID 21 (M): H 8.587 8.587 8.415 0.172 RESID 22 (V): N 112.794 112.794 116.305 -3.511 RESID 22 (V): HA 5.297 5.297 4.961 0.336 RESID 22 (V): C 175.218 175.218 174.358 0.860 RESID 22 (V): CA 57.885 57.885 60.084 -2.200 RESID 22 (V): CB 35.895 35.895 35.602 0.293 RESID 22 (V): H 7.805 7.805 7.622 0.183 RESID 23 (R): N 117.854 117.854 120.378 -2.524 RESID 23 (R): HA 4.578 4.578 4.686 -0.108 RESID 23 (R): C 174.128 174.128 174.664 -0.536 RESID 23 (R): CA 54.192 54.192 55.090 -0.898 RESID 23 (R): CB 34.757 34.757 33.445 1.312 RESID 23 (R): H 8.430 8.430 7.946 0.484 RESID 24 (R): N 124.928 124.928 124.751 0.177 RESID 24 (R): HA 4.619 4.619 4.420 0.199 RESID 24 (R): C 176.265 176.265 175.305 0.960 RESID 24 (R): CA 57.824 57.824 56.349 1.474 RESID 24 (R): CB 29.913 29.913 27.663 2.250 RESID 24 (R): H 8.569 8.569 8.499 0.070 RESID 25 (A): N 127.390 127.390 125.243 2.147 RESID 25 (A): HA 4.379 4.379 4.689 -0.310 RESID 25 (A): C 174.173 174.173 176.770 -2.597 RESID 25 (A): CA 51.382 51.382 51.153 0.229 RESID 25 (A): CB 23.050 23.050 20.569 2.481 RESID 25 (A): H 8.082 8.082 8.054 0.028 RESID 26 (R): N 116.820 116.820 118.543 -1.723 RESID 26 (R): HA 4.692 4.692 4.396 0.296 RESID 26 (R): C 177.847 177.847 175.040 2.807 RESID 26 (R): CA 55.271 55.271 55.687 -0.416 RESID 26 (R): CB 31.215 31.215 31.657 -0.442 RESID 26 (R): H 8.133 8.133 8.470 -0.337 RESID 27 (C): N 126.567 126.567 119.533 7.034 RESID 27 (C): HA 5.732 5.732 4.911 0.821 RESID 27 (C): C 175.288 175.288 173.460 1.828 RESID 27 (C): CA 51.785 51.785 57.932 -6.147 RESID 27 (C): CB 38.246 38.246 29.413 8.833 RESID 27 (C): H 9.709 9.709 8.340 1.369 RESID 28 (Y): N 120.309 120.309 124.342 -4.033 RESID 28 (Y): HA 5.079 5.079 5.180 -0.101 RESID 28 (Y): CA 54.951 54.951 54.158 0.793 RESID 28 (Y): CB 39.807 39.807 38.856 0.951 RESID 28 (Y): H 8.870 8.870 9.029 -0.159 RESID 29 (P): HA 4.836 4.836 4.722 0.114 RESID 29 (P): CA 61.773 61.773 62.803 -1.030 RESID 29 (P): CB 31.173 31.173 31.802 -0.629 RESID 30 (T): N 115.177 115.177 120.962 -5.785 RESID 30 (T): HA 4.253 4.253 4.254 -0.001 RESID 30 (T): C 173.688 173.688 175.096 -1.408 RESID 30 (T): CA 61.324 61.324 64.997 -3.673 RESID 30 (T): CB 70.191 70.191 69.157 1.034 RESID 30 (T): H 7.978 7.978 8.745 -0.767 RESID 31 (S): N 116.822 116.822 114.019 2.803 RESID 31 (S): HA 4.702 4.702 4.598 0.104 RESID 31 (S): C 175.079 175.079 174.871 0.208 RESID 31 (S): CA 57.057 57.057 56.530 0.527 RESID 31 (S): CB 66.020 66.020 64.403 1.617 RESID 31 (S): H 8.451 8.451 8.066 0.385 RESID 32 (N): N 118.803 118.803 119.951 -1.148 RESID 32 (N): HA 4.385 4.385 4.616 -0.231 RESID 32 (N): C 175.705 175.705 175.581 0.124 RESID 32 (N): CA 55.564 55.564 55.465 0.099 RESID 32 (N): CB 37.637 37.637 38.786 -1.149 RESID 32 (N): H 8.802 8.802 8.812 -0.010 RESID 33 (A): N 118.571 118.571 119.655 -1.084 RESID 33 (A): HA 4.262 4.262 4.428 -0.166 RESID 33 (A): C 179.229 179.229 177.102 2.127 RESID 33 (A): CA 53.087 53.087 52.614 0.473 RESID 33 (A): CB 19.563 19.563 20.515 -0.952 RESID 33 (A): H 8.004 8.004 8.155 -0.151 RESID 34 (T): N 106.312 106.312 110.635 -4.323 RESID 34 (T): HA 4.581 4.581 4.362 0.219 RESID 34 (T): C 175.334 175.334 172.550 2.784 RESID 34 (T): CA 60.586 60.586 61.668 -1.082 RESID 34 (T): CB 70.195 70.195 69.536 0.659 RESID 34 (T): H 7.551 7.551 7.718 -0.167 RESID 35 (N): N 122.599 122.599 120.998 1.601 RESID 35 (N): HA 4.528 4.528 4.889 -0.361 RESID 35 (N): C 174.221 174.221 174.066 0.155 RESID 35 (N): CA 52.790 52.790 53.164 -0.374 RESID 35 (N): CB 36.768 36.768 39.971 -3.203 RESID 35 (N): H 7.897 7.897 8.509 -0.612 RESID 36 (T): N 107.151 107.151 116.622 -9.471 RESID 36 (T): HA 4.979 4.979 4.465 0.514 RESID 36 (T): C 173.651 173.651 173.016 0.635 RESID 36 (T): CA 59.011 59.011 61.879 -2.868 RESID 36 (T): CB 72.745 72.745 71.546 1.199 RESID 36 (T): H 7.490 7.490 8.232 -0.742 RESID 37 (C): N 118.809 118.809 125.694 -6.885 RESID 37 (C): HA 4.095 4.095 4.862 -0.767 RESID 37 (C): C 173.688 173.688 173.482 0.206 RESID 37 (C): CA 55.634 55.634 58.760 -3.126 RESID 37 (C): CB 45.854 45.854 28.632 17.222 RESID 37 (C): H 8.632 8.632 8.617 0.015 RESID 38 (F): N 128.190 128.190 124.614 3.576 RESID 38 (F): HA 4.275 4.275 4.240 0.035 RESID 38 (F): C 176.261 176.261 176.706 -0.445 RESID 38 (F): CA 59.067 59.067 57.937 1.130 RESID 38 (F): CB 36.576 36.576 37.727 -1.151 RESID 38 (F): H 9.018 9.018 9.253 -0.235 RESID 39 (G): N 104.504 104.504 107.497 -2.993 RESID 39 (G): C 174.173 174.173 174.400 -0.227 RESID 39 (G): CA 45.112 45.112 45.249 -0.137 RESID 39 (G): H 8.566 8.566 8.503 0.063 RESID 40 (S): N 116.201 116.201 121.353 -5.152 RESID 40 (S): HA 4.529 4.529 4.379 0.150 RESID 40 (S): C 173.873 173.873 174.584 -0.711 RESID 40 (S): CA 57.436 57.436 59.222 -1.786 RESID 40 (S): CB 63.718 63.718 63.506 0.212 RESID 40 (S): H 7.533 7.533 8.305 -0.772 RESID 41 (K): N 127.456 127.456 125.629 1.827 RESID 41 (K): HA 4.056 4.056 4.132 -0.076 RESID 41 (K): C 176.632 176.632 176.088 0.544 RESID 41 (K): CA 56.409 56.409 56.578 -0.169 RESID 41 (K): CB 32.169 32.169 33.141 -0.972 RESID 41 (K): H 8.768 8.768 8.433 0.335 RESID 42 (L): N 128.016 128.016 125.126 2.890 RESID 42 (L): HA 4.120 4.120 4.385 -0.265 RESID 42 (L): CA 52.010 52.010 52.325 -0.316 RESID 42 (L): CB 40.680 40.680 41.095 -0.415 RESID 42 (L): H 8.304 8.304 7.931 0.373 RESID 43 (P): HA 4.453 4.453 4.239 0.214 RESID 43 (P): CA 62.807 62.807 64.004 -1.197 RESID 43 (P): CB 29.625 29.625 31.802 -2.176 RESID 44 (Y): N 116.871 116.871 114.691 2.180 RESID 44 (Y): HA 4.689 4.689 4.842 -0.153 RESID 44 (Y): C 175.239 175.239 175.260 -0.021 RESID 44 (Y): CA 53.718 53.718 55.056 -1.339 RESID 44 (Y): CB 38.637 38.637 39.507 -0.870 RESID 44 (Y): H 6.311 6.311 6.858 -0.547 RESID 45 (E): N 118.221 118.221 121.719 -3.498 RESID 45 (E): HA 4.138 4.138 4.473 -0.335 RESID 45 (E): C 176.282 176.282 175.038 1.244 RESID 45 (E): CA 57.502 57.502 56.035 1.467 RESID 45 (E): CB 31.105 31.105 30.202 0.903 RESID 45 (E): H 8.591 8.591 8.851 -0.260 RESID 46 (L): N 119.826 119.826 119.184 0.642 RESID 46 (L): HA 4.974 4.974 5.315 -0.341 RESID 46 (L): C 175.420 175.420 176.012 -0.592 RESID 46 (L): CA 53.202 53.202 53.453 -0.251 RESID 46 (L): CB 43.587 43.587 45.194 -1.607 RESID 46 (L): H 8.176 8.176 7.691 0.485 RESID 47 (S): N 111.561 111.561 112.230 -0.669 RESID 47 (S): HA 5.020 5.020 4.559 0.461 RESID 47 (S): C 173.833 173.833 172.210 1.623 RESID 47 (S): CA 53.006 53.006 56.866 -3.860 RESID 47 (S): CB 64.691 64.691 65.071 -0.380 RESID 47 (S): H 7.924 7.924 8.369 -0.445 RESID 48 (S): N 111.459 111.459 120.424 -8.965 RESID 48 (S): HA 4.841 4.841 4.800 0.041 RESID 48 (S): C 175.602 175.602 174.636 0.966 RESID 48 (S): CA 57.388 57.388 56.944 0.444 RESID 48 (S): CB 66.333 66.333 63.236 3.097 RESID 48 (S): H 8.628 8.628 8.792 -0.164 RESID 49 (L): N 128.995 128.995 130.195 -1.200 RESID 49 (L): HA 4.383 4.383 4.477 -0.094 RESID 49 (L): C 179.571 179.571 178.127 1.444 RESID 49 (L): CA 56.032 56.032 57.306 -1.274 RESID 49 (L): CB 41.904 41.904 41.816 0.088 RESID 49 (L): H 9.519 9.519 9.373 0.146 RESID 50 (D): N 115.013 115.013 117.887 -2.874 RESID 50 (D): HA 4.168 4.168 4.402 -0.234 RESID 50 (D): C 176.486 176.486 177.185 -0.699 RESID 50 (D): CA 58.352 58.352 56.246 2.106 RESID 50 (D): CB 41.259 41.259 40.685 0.574 RESID 50 (D): H 8.191 8.191 8.070 0.121 RESID 51 (L): N 118.298 118.298 119.296 -0.998 RESID 51 (L): HA 4.329 4.329 4.264 0.065 RESID 51 (L): C 175.556 175.556 176.011 -0.455 RESID 51 (L): CA 54.483 54.483 55.354 -0.871 RESID 51 (L): CB 39.219 39.219 42.517 -3.298 RESID 51 (L): H 8.732 8.732 7.646 1.086 RESID 52 (T): N 106.427 106.427 109.288 -2.861 RESID 52 (T): HA 2.784 2.784 4.531 -1.747 RESID 52 (T): C 172.812 172.812 173.349 -0.537 RESID 52 (T): CA 58.759 58.759 60.312 -1.553 RESID 52 (T): CB 71.985 71.985 71.428 0.557 RESID 52 (T): H 7.574 7.574 7.404 0.170 RESID 53 (D): HA 4.398 4.398 4.739 -0.341 RESID 53 (D): CA 52.757 52.757 52.783 -0.026 RESID 53 (D): CB 40.737 40.737 39.597 1.140 RESID 54 (F): N 117.929 117.929 118.081 -0.152 RESID 54 (F): HA 4.498 4.498 4.733 -0.235 RESID 54 (F): C 176.169 176.169 175.468 0.701 RESID 54 (F): CA 57.477 57.477 56.168 1.309 RESID 54 (F): CB 39.270 39.270 41.345 -2.075 RESID 54 (F): H 7.575 7.575 7.412 0.163 RESID 55 (H): N 115.333 115.333 118.461 -3.128 RESID 55 (H): HA 4.585 4.585 4.819 -0.234 RESID 55 (H): C 175.080 175.080 174.586 0.494 RESID 55 (H): CA 56.439 56.439 56.004 0.435 RESID 55 (H): CB 31.104 31.104 31.558 -0.454 RESID 55 (H): H 9.230 9.230 8.744 0.486 RESID 56 (T): N 106.891 106.891 112.251 -5.360 RESID 56 (T): HA 4.528 4.528 4.442 0.086 RESID 56 (T): C 173.696 173.696 173.933 -0.237 RESID 56 (T): CA 58.725 58.725 61.454 -2.729 RESID 56 (T): CB 72.851 72.851 69.716 3.135 RESID 56 (T): H 7.343 7.343 7.540 -0.197 RESID 57 (E): N 121.798 121.798 123.914 -2.116 RESID 57 (E): HA 3.611 3.611 3.810 -0.199 RESID 57 (E): C 178.417 178.417 178.157 0.260 RESID 57 (E): CA 59.380 59.380 60.409 -1.029 RESID 57 (E): CB 29.873 29.873 29.537 0.336 RESID 57 (E): H 8.841 8.841 8.728 0.113 RESID 58 (K): N 121.091 121.091 118.239 2.852 RESID 58 (K): HA 3.903 3.903 3.901 0.002 RESID 58 (K): C 177.745 177.745 178.836 -1.091 RESID 58 (K): CA 59.470 59.470 59.144 0.326 RESID 58 (K): CB 32.130 32.130 31.884 0.246 RESID 58 (K): H 8.307 8.307 7.627 0.680 RESID 59 (E): N 117.790 117.790 119.654 -1.864 RESID 59 (E): HA 3.852 3.852 4.066 -0.214 RESID 59 (E): C 178.051 178.051 178.448 -0.397 RESID 59 (E): CA 59.094 59.094 59.215 -0.121 RESID 59 (E): CB 30.468 30.468 29.418 1.050 RESID 59 (E): H 7.537 7.537 7.857 -0.320 RESID 60 (L): N 118.763 118.763 120.611 -1.848 RESID 60 (L): HA 3.211 3.211 2.377 0.834 RESID 60 (L): C 178.070 178.070 178.261 -0.191 RESID 60 (L): CA 59.007 59.007 57.134 1.873 RESID 60 (L): CB 42.750 42.750 41.731 1.019 RESID 60 (L): H 7.321 7.321 7.119 0.202 RESID 61 (N): N 116.987 116.987 116.175 0.812 RESID 61 (N): HA 4.127 4.127 4.265 -0.138 RESID 61 (N): C 177.689 177.689 176.942 0.747 RESID 61 (N): CA 57.310 57.310 56.188 1.122 RESID 61 (N): CB 39.288 39.288 38.466 0.822 RESID 61 (N): H 8.335 8.335 7.948 0.387 RESID 62 (D): N 120.935 120.935 119.445 1.490 RESID 62 (D): HA 4.306 4.306 4.425 -0.119 RESID 62 (D): C 178.868 178.868 178.298 0.570 RESID 62 (D): CA 57.510 57.510 56.301 1.209 RESID 62 (D): CB 39.596 39.596 41.180 -1.584 RESID 62 (D): H 8.376 8.376 7.781 0.595 RESID 63 (K): N 119.626 119.626 120.685 -1.059 RESID 63 (K): HA 4.168 4.168 4.176 -0.008 RESID 63 (K): C 179.458 179.458 178.726 0.732 RESID 63 (K): CA 55.698 55.698 58.884 -3.186 RESID 63 (K): CB 31.082 31.082 32.136 -1.054 RESID 63 (K): H 7.748 7.748 7.696 0.052 RESID 64 (L): N 120.255 120.255 120.718 -0.463 RESID 64 (L): HA 3.688 3.688 4.029 -0.341 RESID 64 (L): C 178.732 178.732 178.526 0.206 RESID 64 (L): CA 57.722 57.722 58.227 -0.505 RESID 64 (L): CB 41.236 41.236 41.678 -0.442 RESID 64 (L): H 8.221 8.221 7.632 0.589 RESID 65 (N): N 113.630 113.630 117.183 -3.553 RESID 65 (N): HA 4.580 4.580 4.127 0.453 RESID 65 (N): C 178.394 178.394 177.706 0.688 RESID 65 (N): CA 55.628 55.628 56.580 -0.952 RESID 65 (N): CB 38.269 38.269 38.226 0.043 RESID 65 (N): H 7.482 7.482 7.713 -0.231 RESID 66 (D): N 120.683 120.683 119.623 1.060 RESID 66 (D): HA 4.482 4.482 4.449 0.033 RESID 66 (D): C 179.095 179.095 178.886 0.209 RESID 66 (D): CA 56.623 56.623 57.698 -1.075 RESID 66 (D): CB 39.883 39.883 41.131 -1.248 RESID 66 (D): H 7.834 7.834 8.276 -0.442 RESID 67 (Y): N 116.512 116.512 120.802 -4.290 RESID 67 (Y): HA 3.984 3.984 4.381 -0.397 RESID 67 (Y): C 176.554 176.554 177.848 -1.294 RESID 67 (Y): CA 62.142 62.142 60.795 1.347 RESID 67 (Y): CB 37.436 37.436 38.357 -0.921 RESID 67 (Y): H 8.132 8.132 7.784 0.348 RESID 68 (Y): N 118.786 118.786 120.371 -1.585 RESID 68 (Y): HA 3.632 3.632 3.222 0.410 RESID 68 (Y): C 177.915 177.915 177.728 0.187 RESID 68 (Y): CA 61.395 61.395 61.434 -0.039 RESID 68 (Y): CB 37.345 37.345 37.161 0.184 RESID 68 (Y): H 7.558 7.558 8.337 -0.779 RESID 69 (A): N 120.715 120.715 122.047 -1.332 RESID 69 (A): HA 3.935 3.935 3.880 0.055 RESID 69 (A): C 179.390 179.390 179.006 0.384 RESID 69 (A): CA 54.015 54.015 54.678 -0.663 RESID 69 (A): CB 18.529 18.529 18.059 0.470 RESID 69 (A): H 7.453 7.453 7.750 -0.297 RESID 70 (L): N 117.212 117.212 119.270 -2.058 RESID 70 (L): HA 3.765 3.765 4.014 -0.249 RESID 70 (L): C 177.280 177.280 178.108 -0.828 RESID 70 (L): CA 56.634 56.634 57.088 -0.454 RESID 70 (L): CB 41.045 41.045 41.946 -0.901 RESID 70 (L): H 7.764 7.764 8.224 -0.460 RESID 71 (K): N 118.756 118.756 119.022 -0.266 RESID 71 (K): HA 3.039 3.039 3.565 -0.526 RESID 71 (K): C 177.121 177.121 177.853 -0.732 RESID 71 (K): CA 58.865 58.865 58.779 0.086 RESID 71 (K): CB 31.247 31.247 31.026 0.221 RESID 71 (K): H 7.001 7.001 7.970 -0.969 RESID 72 (H): N 113.331 113.331 117.706 -4.375 RESID 72 (H): HA 4.304 4.304 4.274 0.030 RESID 72 (H): C 174.232 174.232 175.933 -1.701 RESID 72 (H): CA 57.245 57.245 57.888 -0.643 RESID 72 (H): CB 30.221 30.221 30.319 -0.098 RESID 72 (H): H 6.973 6.973 7.629 -0.656 RESID 73 (V): N 121.486 121.486 119.983 1.503 RESID 73 (V): HA 4.531 4.531 4.497 0.034 RESID 73 (V): CA 59.159 59.159 59.409 -0.250 RESID 73 (V): CB 30.604 30.604 32.905 -2.301 RESID 73 (V): H 7.821 7.821 8.119 -0.298 RESID 74 (P): HA 4.070 4.070 4.537 -0.467 RESID 74 (P): CA 66.637 66.637 65.503 1.134 RESID 74 (P): CB 32.212 32.212 32.234 -0.022 RESID 75 (K): N 116.832 116.832 119.670 -2.838 RESID 75 (K): HA 4.099 4.099 4.100 -0.001 RESID 75 (K): C 180.048 180.048 177.697 2.351 RESID 75 (K): CA 59.398 59.398 58.798 0.600 RESID 75 (K): CB 31.296 31.296 31.124 0.172 RESID 75 (K): H 9.234 9.234 8.708 0.526 RESID 76 (C): N 116.333 116.333 115.701 0.632 RESID 76 (C): HA 4.320 4.320 4.638 -0.318 RESID 76 (C): C 175.012 175.012 176.835 -1.823 RESID 76 (C): CA 58.297 58.297 60.036 -1.739 RESID 76 (C): CB 38.803 38.803 26.810 11.993 RESID 76 (C): H 7.496 7.496 8.059 -0.563 RESID 77 (W): N 119.987 119.987 123.746 -3.759 RESID 77 (W): HA 4.452 4.452 4.200 0.252 RESID 77 (W): C 177.462 177.462 177.866 -0.404 RESID 77 (W): CA 58.821 58.821 59.912 -1.091 RESID 77 (W): CB 30.425 30.425 29.302 1.123 RESID 77 (W): H 8.254 8.254 8.399 -0.145 RESID 78 (A): N 116.093 116.093 118.998 -2.905 RESID 78 (A): HA 3.736 3.736 3.614 0.122 RESID 78 (A): C 178.845 178.845 178.671 0.174 RESID 78 (A): CA 54.188 54.188 53.740 0.447 RESID 78 (A): CB 18.323 18.323 17.786 0.537 RESID 78 (A): H 7.968 7.968 8.093 -0.125 RESID 79 (A): N 116.351 116.351 120.900 -4.549 RESID 79 (A): HA 4.147 4.147 4.163 -0.016 RESID 79 (A): C 178.414 178.414 177.879 0.535 RESID 79 (A): CA 53.243 53.243 54.059 -0.816 RESID 79 (A): CB 19.832 19.832 19.227 0.605 RESID 79 (A): H 6.929 6.929 7.424 -0.495 RESID 80 (I): N 115.150 115.150 117.250 -2.100 RESID 80 (I): HA 4.218 4.218 4.155 0.063 RESID 80 (I): C 176.350 176.350 176.244 0.106 RESID 80 (I): CA 62.069 62.069 59.995 2.074 RESID 80 (I): CB 39.375 39.375 37.975 1.400 RESID 80 (I): H 8.695 8.695 7.554 1.141 RESID 81 (Q): N 122.564 122.564 121.454 1.110 RESID 81 (Q): HA 3.332 3.332 3.906 -0.574 RESID 81 (Q): C 173.470 173.470 175.178 -1.708 RESID 81 (Q): CA 61.829 61.829 61.088 0.741 RESID 81 (Q): CB 25.973 25.973 26.959 -0.986 RESID 81 (Q): H 7.315 7.315 7.321 -0.006 RESID 82 (P): HA 4.076 4.076 4.200 -0.124 RESID 82 (P): CA 65.894 65.894 64.733 1.161 RESID 82 (P): CB 30.481 30.481 31.511 -1.030 RESID 83 (F): N 119.137 119.137 118.916 0.221 RESID 83 (F): HA 4.289 4.289 4.329 -0.040 RESID 83 (F): C 175.919 175.919 175.997 -0.078 RESID 83 (F): CA 59.712 59.712 56.984 2.728 RESID 83 (F): CB 39.329 39.329 38.825 0.504 RESID 83 (F): H 6.892 6.892 7.843 -0.951 RESID 84 (L): N 116.693 116.693 119.733 -3.040 RESID 84 (L): HA 3.611 3.611 3.275 0.336 RESID 84 (L): C 180.297 180.297 177.524 2.773 RESID 84 (L): CA 57.952 57.952 57.397 0.555 RESID 84 (L): CB 41.645 41.645 40.599 1.046 RESID 84 (L): H 8.589 8.589 7.776 0.813 RESID 85 (C): N 115.085 115.085 115.355 -0.270 RESID 85 (C): HA 4.127 4.127 4.309 -0.182 RESID 85 (C): C 175.556 175.556 176.172 -0.616 RESID 85 (C): CA 57.678 57.678 60.499 -2.821 RESID 85 (C): CB 39.396 39.396 27.366 12.030 RESID 85 (C): H 8.001 8.001 7.198 0.803 RESID 86 (A): N 121.743 121.743 121.443 0.300 RESID 86 (A): HA 3.922 3.922 4.207 -0.285 RESID 86 (A): C 177.745 177.745 177.256 0.489 RESID 86 (A): CA 54.306 54.306 53.735 0.571 RESID 86 (A): CB 18.778 18.778 18.072 0.706 RESID 86 (A): H 7.671 7.671 7.567 0.104 RESID 87 (V): N 115.667 115.667 114.777 0.890 RESID 87 (V): HA 3.735 3.735 3.438 0.297 RESID 87 (V): C 175.806 175.806 175.122 0.684 RESID 87 (V): CA 64.622 64.622 62.976 1.646 RESID 87 (V): CB 32.936 32.936 31.531 1.405 RESID 87 (V): H 7.460 7.460 7.114 0.346 RESID 88 (F): N 115.306 115.306 117.312 -2.006 RESID 88 (F): HA 4.048 4.048 4.769 -0.721 RESID 88 (F): C 176.192 176.192 175.424 0.768 RESID 88 (F): CA 60.420 60.420 58.693 1.728 RESID 88 (F): CB 40.182 40.182 40.355 -0.173 RESID 88 (F): H 8.930 8.930 7.072 1.858 RESID 89 (K): N 115.470 115.470 119.104 -3.634 RESID 89 (K): HA 4.816 4.816 4.794 0.022 RESID 89 (K): C 184.176 184.176 174.152 10.024 RESID 89 (K): CA 53.428 53.428 53.776 -0.348 RESID 89 (K): CB 33.274 33.274 32.819 0.455 RESID 89 (K): H 7.802 7.802 7.683 0.119 RESID 90 (P): HA 4.250 4.250 4.327 -0.077 RESID 90 (P): CA 62.682 62.682 62.301 0.381 RESID 90 (P): CB 32.358 32.358 32.558 -0.200 RESID 91 (K): N 122.391 122.391 120.210 2.181 RESID 91 (K): HA 3.039 3.039 2.358 0.681 RESID 91 (K): C 173.356 173.356 175.006 -1.650 RESID 91 (K): CA 58.027 58.027 55.861 2.166 RESID 91 (K): CB 31.285 31.285 32.113 -0.828 RESID 91 (K): H 8.537 8.537 8.186 0.351 RESID 92 (C): N 127.562 127.562 127.541 0.021 RESID 92 (C): HA 5.391 5.391 5.033 0.358 RESID 92 (C): C 171.655 171.655 173.390 -1.735 RESID 92 (C): CA 53.804 53.804 57.861 -4.057 RESID 92 (C): CB 41.219 41.219 28.005 13.214 RESID 92 (C): H 7.037 7.037 8.327 -1.290 RESID 93 (E): N 124.483 124.483 126.771 -2.288 RESID 93 (E): HA 4.492 4.492 4.736 -0.244 RESID 93 (E): C 173.371 173.371 175.167 -1.796 RESID 93 (E): CA 54.874 54.874 54.004 0.870 RESID 93 (E): CB 34.630 34.630 33.730 0.900 RESID 93 (E): H 9.401 9.401 8.079 1.322 RESID 94 (K): N 122.694 122.694 120.834 1.860 RESID 94 (K): HA 4.581 4.581 4.750 -0.169 RESID 94 (K): C 176.509 176.509 176.639 -0.130 RESID 94 (K): CA 55.856 55.856 55.458 0.398 RESID 94 (K): CB 31.809 31.809 32.987 -1.178 RESID 94 (K): H 8.526 8.526 8.542 -0.016 RESID 95 (I): N 128.382 128.382 127.030 1.352 RESID 95 (I): HA 4.049 4.049 4.129 -0.080 RESID 95 (I): C 176.337 176.337 175.878 0.459 RESID 95 (I): CA 60.847 60.847 60.503 0.344 RESID 95 (I): CB 39.625 39.625 38.051 1.574 RESID 95 (I): H 9.001 9.001 8.604 0.397 RESID 96 (N): N 127.596 127.596 127.622 -0.026 RESID 96 (N): HA 4.212 4.212 4.407 -0.195 RESID 96 (N): C 175.496 175.496 175.141 0.355 RESID 96 (N): CA 53.970 53.970 53.551 0.419 RESID 96 (N): CB 37.238 37.238 38.031 -0.793 RESID 96 (N): H 9.474 9.474 9.357 0.117 RESID 97 (G): N 101.656 101.656 102.899 -1.243 RESID 97 (G): C 173.651 173.651 173.652 -0.001 RESID 97 (G): CA 45.167 45.167 44.907 0.259 RESID 97 (G): H 8.476 8.476 8.232 0.244 RESID 98 (E): N 120.042 120.042 120.827 -0.785 RESID 98 (E): HA 4.587 4.587 4.484 0.103 RESID 98 (E): C 174.422 174.422 175.021 -0.599 RESID 98 (E): CA 54.294 54.294 54.462 -0.168 RESID 98 (E): CB 32.934 32.934 31.769 1.165 RESID 98 (E): H 7.591 7.591 7.643 -0.052 RESID 99 (D): N 126.603 126.603 127.676 -1.073 RESID 99 (D): HA 4.340 4.340 4.532 -0.192 RESID 99 (D): C 176.214 176.214 175.740 0.474 RESID 99 (D): CA 55.408 55.408 56.049 -0.641 RESID 99 (D): CB 41.629 41.629 40.383 1.246 RESID 99 (D): H 8.489 8.489 8.760 -0.271 RESID 100 (M): N 121.977 121.977 122.028 -0.051 RESID 100 (M): HA 4.911 4.911 5.264 -0.353 RESID 100 (M): C 172.900 172.900 175.101 -2.201 RESID 100 (M): CA 53.649 53.649 53.704 -0.055 RESID 100 (M): CB 35.529 35.529 36.724 -1.195 RESID 100 (M): H 8.853 8.853 8.747 0.106 RESID 101 (V): N 119.963 119.963 111.803 8.160 RESID 101 (V): HA 4.814 4.814 4.495 0.319 RESID 101 (V): C 172.991 172.991 173.583 -0.592 RESID 101 (V): CA 58.203 58.203 59.947 -1.744 RESID 101 (V): CB 34.629 34.629 35.086 -0.457 RESID 101 (V): H 8.964 8.964 8.146 0.818 RESID 102 (Y): N 125.849 125.849 122.872 2.977 RESID 102 (Y): HA 4.444 4.444 4.831 -0.387 RESID 102 (Y): C 176.464 176.464 176.014 0.450 RESID 102 (Y): CA 57.549 57.549 57.682 -0.133 RESID 102 (Y): CB 38.274 38.274 40.019 -1.745 RESID 102 (Y): H 8.137 8.137 8.306 -0.169 RESID 103 (L): N 123.151 123.151 122.108 1.043 RESID 103 (L): HA 4.683 4.683 4.969 -0.286 RESID 103 (L): CA 52.426 52.426 51.205 1.221 RESID 103 (L): CB 42.038 42.038 41.923 0.115 RESID 103 (L): H 8.308 8.308 7.990 0.318 RESID 104 (P): HA 4.678 4.678 4.508 0.170 RESID 104 (P): CA 61.704 61.704 62.767 -1.063 RESID 104 (P): CB 32.020 32.020 32.033 -0.013 RESID 105 (S): N 113.955 113.955 116.330 -2.375 RESID 105 (S): HA 4.632 4.632 4.645 -0.013 RESID 105 (S): C 175.473 175.473 175.867 -0.394 RESID 105 (S): CA 56.324 56.324 56.907 -0.583 RESID 105 (S): CB 65.193 65.193 65.308 -0.116 RESID 105 (S): H 7.668 7.668 8.107 -0.439 RESID 106 (Y): N 122.582 122.582 120.138 2.444 RESID 106 (Y): HA 3.724 3.724 4.067 -0.343 RESID 106 (Y): C 178.116 178.116 177.503 0.613 RESID 106 (Y): CA 62.057 62.057 60.443 1.614 RESID 106 (Y): CB 37.925 37.925 37.508 0.417 RESID 106 (Y): H 8.492 8.492 9.155 -0.663 RESID 107 (E): N 118.362 118.362 119.447 -1.085 RESID 107 (E): HA 3.846 3.846 3.538 0.308 RESID 107 (E): C 177.421 177.421 178.676 -1.255 RESID 107 (E): CA 58.867 58.867 59.293 -0.426 RESID 107 (E): CB 28.969 28.969 28.852 0.117 RESID 107 (E): H 8.503 8.503 8.017 0.486 RESID 108 (M): N 116.221 116.221 117.753 -1.532 RESID 108 (M): HA 3.708 3.708 3.952 -0.244 RESID 108 (M): C 176.804 176.804 178.033 -1.229 RESID 108 (M): CA 58.648 58.648 58.191 0.456 RESID 108 (M): CB 33.058 33.058 31.470 1.589 RESID 108 (M): H 7.409 7.409 7.817 -0.408 RESID 109 (C): N 114.131 114.131 116.160 -2.029 RESID 109 (C): HA 3.857 3.857 3.800 0.057 RESID 109 (C): C 178.047 178.047 177.262 0.785 RESID 109 (C): CA 58.737 58.737 60.678 -1.941 RESID 109 (C): CB 35.006 35.006 26.029 8.977 RESID 109 (C): H 6.817 6.817 7.714 -0.897 RESID 110 (R): N 124.629 124.629 121.687 2.942 RESID 110 (R): HA 3.376 3.376 4.027 -0.651 RESID 110 (R): C 179.435 179.435 177.916 1.519 RESID 110 (R): CA 59.641 59.641 58.925 0.716 RESID 110 (R): CB 29.273 29.273 29.599 -0.326 RESID 110 (R): H 8.885 8.885 7.747 1.138 RESID 111 (I): N 113.379 113.379 116.532 -3.153 RESID 111 (I): HA 3.796 3.796 3.793 0.003 RESID 111 (I): C 175.624 175.624 176.953 -1.329 RESID 111 (I): CA 63.811 63.811 63.679 0.132 RESID 111 (I): CB 38.229 38.229 36.846 1.383 RESID 111 (I): H 7.422 7.422 7.842 -0.420 RESID 112 (T): N 109.403 109.403 109.411 -0.008 RESID 112 (T): HA 3.889 3.889 4.209 -0.320 RESID 112 (T): C 175.798 175.798 175.941 -0.143 RESID 112 (T): CA 62.856 62.856 64.451 -1.595 RESID 112 (T): CB 70.168 70.168 69.170 0.998 RESID 112 (T): H 7.574 7.574 7.372 0.202 RESID 113 (M): N 119.638 119.638 121.894 -2.256 RESID 113 (M): HA 3.541 3.541 4.414 -0.873 RESID 113 (M): C 177.174 177.174 177.982 -0.808 RESID 113 (M): CA 60.235 60.235 59.312 0.923 RESID 113 (M): CB 32.338 32.338 32.507 -0.169 RESID 113 (M): H 7.152 7.152 7.725 -0.573 RESID 114 (E): N 117.224 117.224 119.773 -2.549 RESID 114 (E): HA 4.114 4.114 4.100 0.014 RESID 114 (E): CA 60.422 60.422 60.856 -0.434 RESID 114 (E): CB 26.103 26.103 28.475 -2.372 RESID 114 (E): H 8.580 8.580 7.812 0.768 RESID 115 (P): HA 4.304 4.304 4.376 -0.072 RESID 115 (P): CA 65.128 65.128 63.913 1.215 RESID 115 (P): CB 31.141 31.141 31.960 -0.819 RESID 116 (C): N 111.879 111.879 121.297 -9.418 RESID 116 (C): HA 4.679 4.679 4.818 -0.139 RESID 116 (C): C 174.808 174.808 175.964 -1.156 RESID 116 (C): CA 54.060 54.060 57.596 -3.536 RESID 116 (C): CB 42.879 42.879 25.930 16.949 RESID 116 (C): H 7.208 7.208 8.052 -0.844 RESID 117 (R): N 123.750 123.750 125.251 -1.501 RESID 117 (R): HA 3.161 3.161 4.236 -1.075 RESID 117 (R): C 178.210 178.210 176.574 1.636 RESID 117 (R): CA 59.743 59.743 59.230 0.513 RESID 117 (R): CB 29.486 29.486 30.477 -0.991 RESID 117 (R): H 7.436 7.436 8.316 -0.880 RESID 118 (I): N 116.384 116.384 117.631 -1.247 RESID 118 (I): HA 4.000 4.000 3.613 0.387 RESID 118 (I): C 176.577 176.577 176.095 0.482 RESID 118 (I): CA 63.166 63.166 61.313 1.853 RESID 118 (I): CB 37.781 37.781 36.591 1.190 RESID 118 (I): H 8.130 8.130 7.973 0.157 RESID 119 (L): N 119.738 119.738 119.913 -0.175 RESID 119 (L): HA 4.540 4.540 4.261 0.279 RESID 119 (L): C 178.346 178.346 177.187 1.159 RESID 119 (L): CA 54.697 54.697 53.588 1.109 RESID 119 (L): CB 42.872 42.872 39.733 3.139 RESID 119 (L): H 7.771 7.771 7.372 0.399 RESID 120 (Y): N 121.945 121.945 116.848 5.097 RESID 120 (Y): HA 4.125 4.125 4.171 -0.046 RESID 120 (Y): C 176.169 176.169 176.426 -0.257 RESID 120 (Y): CA 59.682 59.682 59.157 0.525 RESID 120 (Y): CB 37.180 37.180 37.878 -0.698 RESID 120 (Y): H 7.886 7.886 6.740 1.146 RESID 121 (N): N 115.992 115.992 110.924 5.068 RESID 121 (N): HA 4.885 4.885 4.874 0.011 RESID 121 (N): C 175.612 175.612 174.782 0.830 RESID 121 (N): CA 52.670 52.670 52.980 -0.310 RESID 121 (N): CB 38.058 38.058 41.165 -3.107 RESID 121 (N): H 8.228 8.228 8.547 -0.319 RESID 122 (T): N 109.094 109.094 114.289 -5.195 RESID 122 (T): HA 4.682 4.682 4.894 -0.212 RESID 122 (T): C 175.844 175.844 173.241 2.603 RESID 122 (T): CA 61.815 61.815 61.901 -0.086 RESID 122 (T): CB 72.484 72.484 71.444 1.040 RESID 122 (T): H 7.649 7.649 8.243 -0.594 RESID 123 (T): N 112.067 112.067 115.985 -3.918 RESID 123 (T): HA 4.026 4.026 4.517 -0.491 RESID 123 (T): C 175.033 175.033 174.442 0.591 RESID 123 (T): CA 63.174 63.174 63.345 -0.171 RESID 123 (T): CB 68.529 68.529 69.810 -1.281 RESID 123 (T): H 8.261 8.261 8.599 -0.338 RESID 124 (F): N 118.139 118.139 120.806 -2.667 RESID 124 (F): HA 4.153 4.153 4.642 -0.489 RESID 124 (F): C 175.398 175.398 175.977 -0.579 RESID 124 (F): CA 59.890 59.890 59.580 0.310 RESID 124 (F): CB 39.668 39.668 39.874 -0.206 RESID 124 (F): H 7.764 7.764 8.262 -0.498 RESID 125 (F): N 118.447 118.447 115.458 2.989 RESID 125 (F): HA 4.662 4.662 4.926 -0.264 RESID 125 (F): CA 56.245 56.245 56.162 0.083 RESID 125 (F): CB 38.810 38.810 40.379 -1.569 RESID 125 (F): H 7.670 7.670 8.090 -0.420 RESID 126 (P): HA 4.398 4.398 4.345 0.053 RESID 126 (P): CA 62.432 62.432 64.937 -2.505 RESID 126 (P): CB 32.670 32.670 32.456 0.214 RESID 127 (K): N 118.753 118.753 118.385 0.368 RESID 127 (K): HA 3.580 3.580 4.083 -0.503 RESID 127 (K): C 177.977 177.977 178.410 -0.433 RESID 127 (K): CA 60.279 60.279 58.856 1.423 RESID 127 (K): CB 31.599 31.599 31.171 0.428 RESID 127 (K): H 8.565 8.565 8.391 0.174 RESID 128 (F): N 110.638 110.638 117.914 -7.276 RESID 128 (F): HA 4.481 4.481 4.652 -0.171 RESID 128 (F): C 173.946 173.946 175.687 -1.741 RESID 128 (F): CA 57.841 57.841 59.369 -1.528 RESID 128 (F): CB 36.807 36.807 39.008 -2.201 RESID 128 (F): H 6.795 6.795 8.285 -1.490 RESID 129 (L): N 119.653 119.653 119.013 0.640 RESID 129 (L): HA 4.710 4.710 3.626 1.084 RESID 129 (L): C 175.398 175.398 176.962 -1.564 RESID 129 (L): CA 53.169 53.169 55.472 -2.303 RESID 129 (L): CB 44.901 44.901 42.422 2.479 RESID 129 (L): H 7.204 7.204 7.360 -0.156 RESID 130 (R): N 116.807 116.807 116.097 0.710 RESID 130 (R): HA 4.328 4.328 4.009 0.319 RESID 130 (R): C 177.099 177.099 175.291 1.808 RESID 130 (R): CA 55.250 55.250 57.058 -1.808 RESID 130 (R): CB 30.355 30.355 28.056 2.299 RESID 130 (R): H 7.090 7.090 8.207 -1.117 RESID 131 (C): N 117.271 117.271 116.523 0.748 RESID 131 (C): HA 4.588 4.588 4.678 -0.090 RESID 131 (C): C 175.022 175.022 173.484 1.538 RESID 131 (C): CA 54.449 54.449 57.406 -2.957 RESID 131 (C): CB 34.958 34.958 30.353 4.605 RESID 131 (C): H 8.210 8.210 8.283 -0.073 RESID 132 (N): N 120.232 120.232 122.396 -2.164 RESID 132 (N): HA 4.811 4.811 4.902 -0.091 RESID 132 (N): C 175.080 175.080 174.102 0.978 RESID 132 (N): CA 53.188 53.188 52.693 0.495 RESID 132 (N): CB 40.003 40.003 40.502 -0.499 RESID 132 (N): H 7.801 7.801 8.450 -0.649 RESID 133 (E): N 123.435 123.435 123.017 0.418 RESID 133 (E): HA 4.225 4.225 4.359 -0.134 RESID 133 (E): C 176.447 176.447 177.221 -0.774 RESID 133 (E): CA 57.928 57.928 57.385 0.543 RESID 133 (E): CB 29.822 29.822 31.020 -1.198 RESID 133 (E): H 9.086 9.086 8.812 0.274 RESID 134 (T): N 113.403 113.403 114.893 -1.490 RESID 134 (T): HA 3.964 3.964 4.056 -0.092 RESID 134 (T): C 174.853 174.853 175.691 -0.838 RESID 134 (T): CA 63.694 63.694 63.991 -0.297 RESID 134 (T): CB 68.841 68.841 68.519 0.322 RESID 134 (T): H 8.067 8.067 8.277 -0.210 RESID 135 (L): N 121.377 121.377 119.813 1.564 RESID 135 (L): HA 3.964 3.964 4.367 -0.403 RESID 135 (L): C 176.215 176.215 177.029 -0.814 RESID 135 (L): CA 55.656 55.656 55.239 0.417 RESID 135 (L): CB 42.291 42.291 42.461 -0.170 RESID 135 (L): H 7.448 7.448 7.600 -0.152 RESID 136 (F): N 117.704 117.704 119.285 -1.581 RESID 136 (F): HA 5.202 5.202 4.960 0.242 RESID 136 (F): C 179.412 179.412 173.946 5.466 RESID 136 (F): CA 53.495 53.495 55.528 -2.033 RESID 136 (F): CB 39.248 39.248 37.779 1.469 RESID 136 (F): H 7.542 7.542 8.626 -1.084 RESID 137 (P): HA 4.528 4.528 4.385 0.143 RESID 137 (P): CA 62.949 62.949 62.713 0.236 RESID 137 (P): CB 32.242 32.242 32.515 -0.273 RESID 138 (T): N 114.025 114.025 107.637 6.388 RESID 138 (T): HA 4.324 4.324 3.825 0.499 RESID 138 (T): C 174.175 174.175 173.916 0.259 RESID 138 (T): CA 61.863 61.863 61.665 0.198 RESID 138 (T): CB 69.742 69.742 68.930 0.812 RESID 138 (T): H 8.452 8.452 8.188 0.264 N HA C CA CB H RESID 14 (L): 1.669 -0.178 1.282 1.436 -2.797 -0.300 RESID 15 (V): 3.408 -0.304 1.468 0.720 -1.747 -0.092 RESID 16 (P): ----- -0.266 ----- -0.429 1.297 ----- RESID 17 (R): 1.196 -0.248 0.647 -0.175 -0.500 0.131 RESID 18 (G): 1.822 ----- 0.428 1.051 ----- 0.626 RESID 19 (S): ----- 0.137 ----- -1.192 -0.100 ----- RESID 20 (H): 2.906 -0.156 0.016 0.590 3.279 -0.018 RESID 21 (M): 0.270 -0.050 -0.058 -0.630 -2.514 0.172 RESID 22 (V): -3.511 0.336 0.860 -2.200 0.293 0.183 RESID 23 (R): -2.524 -0.108 -0.536 -0.898 1.312 0.484 RESID 24 (R): 0.177 0.199 0.960 1.474 2.250 0.070 RESID 25 (A): 2.147 -0.310 -2.597 0.229 2.481 0.028 RESID 26 (R): -1.723 0.296 2.807 -0.416 -0.442 -0.337 RESID 27 (C): 7.034 0.821 1.828 -6.147 8.833 1.369 RESID 28 (Y): -4.033 -0.101 ----- 0.793 0.951 -0.159 RESID 29 (P): ----- 0.114 ----- -1.030 -0.629 ----- RESID 30 (T): -5.785 -0.001 -1.408 -3.673 1.034 -0.767 RESID 31 (S): 2.803 0.104 0.208 0.527 1.617 0.385 RESID 32 (N): -1.148 -0.231 0.124 0.099 -1.149 -0.010 RESID 33 (A): -1.084 -0.166 2.127 0.473 -0.952 -0.151 RESID 34 (T): -4.323 0.219 2.784 -1.082 0.659 -0.167 RESID 35 (N): 1.601 -0.361 0.155 -0.374 -3.203 -0.612 RESID 36 (T): -9.471 0.514 0.635 -2.868 1.199 -0.742 RESID 37 (C): -6.885 -0.767 0.206 -3.126 17.222 0.015 RESID 38 (F): 3.576 0.035 -0.445 1.130 -1.151 -0.235 RESID 39 (G): -2.993 ----- -0.227 -0.137 ----- 0.063 RESID 40 (S): -5.152 0.150 -0.711 -1.786 0.212 -0.772 RESID 41 (K): 1.827 -0.076 0.544 -0.169 -0.972 0.335 RESID 42 (L): 2.890 -0.265 ----- -0.316 -0.415 0.373 RESID 43 (P): ----- 0.214 ----- -1.197 -2.176 ----- RESID 44 (Y): 2.180 -0.153 -0.021 -1.339 -0.870 -0.547 RESID 45 (E): -3.498 -0.335 1.244 1.467 0.903 -0.260 RESID 46 (L): 0.642 -0.341 -0.592 -0.251 -1.607 0.485 RESID 47 (S): -0.669 0.461 1.623 -3.860 -0.380 -0.445 RESID 48 (S): -8.965 0.041 0.966 0.444 3.097 -0.164 RESID 49 (L): -1.200 -0.094 1.444 -1.274 0.088 0.146 RESID 50 (D): -2.874 -0.234 -0.699 2.106 0.574 0.121 RESID 51 (L): -0.998 0.065 -0.455 -0.871 -3.298 1.086 RESID 52 (T): -2.861 -1.747 -0.537 -1.553 0.557 0.170 RESID 53 (D): ----- -0.341 ----- -0.026 1.140 ----- RESID 54 (F): -0.152 -0.235 0.701 1.309 -2.075 0.163 RESID 55 (H): -3.128 -0.234 0.494 0.435 -0.454 0.486 RESID 56 (T): -5.360 0.086 -0.237 -2.729 3.135 -0.197 RESID 57 (E): -2.116 -0.199 0.260 -1.029 0.336 0.113 RESID 58 (K): 2.852 0.002 -1.091 0.326 0.246 0.680 RESID 59 (E): -1.864 -0.214 -0.397 -0.121 1.050 -0.320 RESID 60 (L): -1.848 0.834 -0.191 1.873 1.019 0.202 RESID 61 (N): 0.812 -0.138 0.747 1.122 0.822 0.387 RESID 62 (D): 1.490 -0.119 0.570 1.209 -1.584 0.595 RESID 63 (K): -1.059 -0.008 0.732 -3.186 -1.054 0.052 RESID 64 (L): -0.463 -0.341 0.206 -0.505 -0.442 0.589 RESID 65 (N): -3.553 0.453 0.688 -0.952 0.043 -0.231 RESID 66 (D): 1.060 0.033 0.209 -1.075 -1.248 -0.442 RESID 67 (Y): -4.290 -0.397 -1.294 1.347 -0.921 0.348 RESID 68 (Y): -1.585 0.410 0.187 -0.039 0.184 -0.779 RESID 69 (A): -1.332 0.055 0.384 -0.663 0.470 -0.297 RESID 70 (L): -2.058 -0.249 -0.828 -0.454 -0.901 -0.460 RESID 71 (K): -0.266 -0.526 -0.732 0.086 0.221 -0.969 RESID 72 (H): -4.375 0.030 -1.701 -0.643 -0.098 -0.656 RESID 73 (V): 1.503 0.034 ----- -0.250 -2.301 -0.298 RESID 74 (P): ----- -0.467 ----- 1.134 -0.022 ----- RESID 75 (K): -2.838 -0.001 2.351 0.600 0.172 0.526 RESID 76 (C): 0.632 -0.318 -1.823 -1.739 11.993 -0.563 RESID 77 (W): -3.759 0.252 -0.404 -1.091 1.123 -0.145 RESID 78 (A): -2.905 0.122 0.174 0.447 0.537 -0.125 RESID 79 (A): -4.549 -0.016 0.535 -0.816 0.605 -0.495 RESID 80 (I): -2.100 0.063 0.106 2.074 1.400 1.141 RESID 81 (Q): 1.110 -0.574 -1.708 0.741 -0.986 -0.006 RESID 82 (P): ----- -0.124 ----- 1.161 -1.030 ----- RESID 83 (F): 0.221 -0.040 -0.078 2.728 0.504 -0.951 RESID 84 (L): -3.040 0.336 2.773 0.555 1.046 0.813 RESID 85 (C): -0.270 -0.182 -0.616 -2.821 12.030 0.803 RESID 86 (A): 0.300 -0.285 0.489 0.571 0.706 0.104 RESID 87 (V): 0.890 0.297 0.684 1.646 1.405 0.346 RESID 88 (F): -2.006 -0.721 0.768 1.728 -0.173 1.858 RESID 89 (K): -3.634 0.022 10.024 -0.348 0.455 0.119 RESID 90 (P): ----- -0.077 ----- 0.381 -0.200 ----- RESID 91 (K): 2.181 0.681 -1.650 2.166 -0.828 0.351 RESID 92 (C): 0.021 0.358 -1.735 -4.057 13.214 -1.290 RESID 93 (E): -2.288 -0.244 -1.796 0.870 0.900 1.322 RESID 94 (K): 1.860 -0.169 -0.130 0.398 -1.178 -0.016 RESID 95 (I): 1.352 -0.080 0.459 0.344 1.574 0.397 RESID 96 (N): -0.026 -0.195 0.355 0.419 -0.793 0.117 RESID 97 (G): -1.243 ----- -0.001 0.259 ----- 0.244 RESID 98 (E): -0.785 0.103 -0.599 -0.168 1.165 -0.052 RESID 99 (D): -1.073 -0.192 0.474 -0.641 1.246 -0.271 RESID 100 (M): -0.051 -0.353 -2.201 -0.055 -1.195 0.106 RESID 101 (V): 8.160 0.319 -0.592 -1.744 -0.457 0.818 RESID 102 (Y): 2.977 -0.387 0.450 -0.133 -1.745 -0.169 RESID 103 (L): 1.043 -0.286 ----- 1.221 0.115 0.318 RESID 104 (P): ----- 0.170 ----- -1.063 -0.013 ----- RESID 105 (S): -2.375 -0.013 -0.394 -0.583 -0.116 -0.439 RESID 106 (Y): 2.444 -0.343 0.613 1.614 0.417 -0.663 RESID 107 (E): -1.085 0.308 -1.255 -0.426 0.117 0.486 RESID 108 (M): -1.532 -0.244 -1.229 0.456 1.589 -0.408 RESID 109 (C): -2.029 0.057 0.785 -1.941 8.977 -0.897 RESID 110 (R): 2.942 -0.651 1.519 0.716 -0.326 1.138 RESID 111 (I): -3.153 0.003 -1.329 0.132 1.383 -0.420 RESID 112 (T): -0.008 -0.320 -0.143 -1.595 0.998 0.202 RESID 113 (M): -2.256 -0.873 -0.808 0.923 -0.169 -0.573 RESID 114 (E): -2.549 0.014 ----- -0.434 -2.372 0.768 RESID 115 (P): ----- -0.072 ----- 1.215 -0.819 ----- RESID 116 (C): -9.418 -0.139 -1.156 -3.536 16.949 -0.844 RESID 117 (R): -1.501 -1.075 1.636 0.513 -0.991 -0.880 RESID 118 (I): -1.247 0.387 0.482 1.853 1.190 0.157 RESID 119 (L): -0.175 0.279 1.159 1.109 3.139 0.399 RESID 120 (Y): 5.097 -0.046 -0.257 0.525 -0.698 1.146 RESID 121 (N): 5.068 0.011 0.830 -0.310 -3.107 -0.319 RESID 122 (T): -5.195 -0.212 2.603 -0.086 1.040 -0.594 RESID 123 (T): -3.918 -0.491 0.591 -0.171 -1.281 -0.338 RESID 124 (F): -2.667 -0.489 -0.579 0.310 -0.206 -0.498 RESID 125 (F): 2.989 -0.264 ----- 0.083 -1.569 -0.420 RESID 126 (P): ----- 0.053 ----- -2.505 0.214 ----- RESID 127 (K): 0.368 -0.503 -0.433 1.423 0.428 0.174 RESID 128 (F): -7.276 -0.171 -1.741 -1.528 -2.201 -1.490 RESID 129 (L): 0.640 1.084 -1.564 -2.303 2.479 -0.156 RESID 130 (R): 0.710 0.319 1.808 -1.808 2.299 -1.117 RESID 131 (C): 0.748 -0.090 1.538 -2.957 4.605 -0.073 RESID 132 (N): -2.164 -0.091 0.978 0.495 -0.499 -0.649 RESID 133 (E): 0.418 -0.134 -0.774 0.543 -1.198 0.274 RESID 134 (T): -1.490 -0.092 -0.838 -0.297 0.322 -0.210 RESID 135 (L): 1.564 -0.403 -0.814 0.417 -0.170 -0.152 RESID 136 (F): -1.581 0.242 5.466 -2.033 1.469 -1.084 RESID 137 (P): ----- 0.143 ----- 0.236 -0.273 ----- RESID 138 (T): 6.388 0.499 0.259 0.198 0.812 0.264 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 114 Average Difference: 0.793 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 130 Average Difference: 0.063 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.570 ppm Count: 108 Average Difference: -0.257 +/- 1.556 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 126 Average Difference: 0.269 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 3.433 ppm Count: 122 Average Difference: -0.775 +/- 3.358 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 114 Average Difference: 0.017 +/- 0.584 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 112.158 -1.758 RESID 13 (G): C 173.560 173.560 172.744 0.816 RESID 13 (G): CA 45.111 45.111 45.176 -0.065 RESID 13 (G): H 8.335 8.335 7.995 0.340 RESID 14 (L): N 121.222 121.222 125.364 -4.142 RESID 14 (L): HA 4.378 4.378 4.603 -0.225 RESID 14 (L): C 177.119 177.119 176.456 0.663 RESID 14 (L): CA 54.838 54.838 55.728 -0.890 RESID 14 (L): CB 42.429 42.429 43.413 -0.984 RESID 14 (L): H 7.915 7.915 8.576 -0.661 RESID 15 (V): N 123.222 123.222 119.612 3.610 RESID 15 (V): HA 4.335 4.335 4.425 -0.090 RESID 15 (V): C 175.602 175.602 173.672 1.930 RESID 15 (V): CA 59.375 59.375 59.434 -0.059 RESID 15 (V): CB 33.197 33.197 35.064 -1.867 RESID 15 (V): H 8.297 8.297 8.176 0.121 RESID 16 (P): HA 4.379 4.379 4.678 -0.299 RESID 16 (P): CA 62.925 62.925 62.995 -0.070 RESID 16 (P): CB 32.043 32.043 31.448 0.595 RESID 17 (R): N 122.742 122.742 123.031 -0.289 RESID 17 (R): HA 4.219 4.219 4.524 -0.305 RESID 17 (R): C 176.586 176.586 176.164 0.422 RESID 17 (R): CA 55.479 55.479 55.215 0.264 RESID 17 (R): CB 30.889 30.889 32.695 -1.806 RESID 17 (R): H 8.469 8.469 8.255 0.214 RESID 18 (G): N 111.993 111.993 108.104 3.889 RESID 18 (G): C 174.453 174.453 175.200 -0.747 RESID 18 (G): CA 45.670 45.670 44.497 1.173 RESID 18 (G): H 8.538 8.538 8.233 0.305 RESID 19 (S): HA 4.318 4.318 4.353 -0.035 RESID 19 (S): CA 58.480 58.480 60.267 -1.788 RESID 19 (S): CB 63.535 63.535 63.193 0.342 RESID 20 (H): N 120.039 120.039 119.137 0.902 RESID 20 (H): HA 4.678 4.678 4.698 -0.020 RESID 20 (H): C 174.263 174.263 174.958 -0.695 RESID 20 (H): CA 55.889 55.889 54.520 1.369 RESID 20 (H): CB 32.027 32.027 27.363 4.664 RESID 20 (H): H 8.344 8.344 7.918 0.426 RESID 21 (M): N 120.453 120.453 118.603 1.850 RESID 21 (M): HA 4.676 4.676 4.253 0.423 RESID 21 (M): C 174.808 174.808 174.906 -0.098 RESID 21 (M): CA 54.232 54.232 56.644 -2.412 RESID 21 (M): CB 32.377 32.377 33.679 -1.302 RESID 21 (M): H 8.587 8.587 7.924 0.663 RESID 22 (V): N 112.794 112.794 115.747 -2.953 RESID 22 (V): HA 5.297 5.297 4.689 0.608 RESID 22 (V): C 175.218 175.218 174.198 1.020 RESID 22 (V): CA 57.885 57.885 60.224 -2.338 RESID 22 (V): CB 35.895 35.895 35.656 0.239 RESID 22 (V): H 7.805 7.805 7.712 0.093 RESID 23 (R): N 117.854 117.854 119.255 -1.401 RESID 23 (R): HA 4.578 4.578 5.096 -0.518 RESID 23 (R): C 174.128 174.128 175.430 -1.302 RESID 23 (R): CA 54.192 54.192 53.980 0.212 RESID 23 (R): CB 34.757 34.757 33.902 0.855 RESID 23 (R): H 8.430 8.430 7.867 0.563 RESID 24 (R): N 124.928 124.928 123.906 1.022 RESID 24 (R): HA 4.619 4.619 4.474 0.145 RESID 24 (R): C 176.265 176.265 175.568 0.697 RESID 24 (R): CA 57.824 57.824 55.842 1.982 RESID 24 (R): CB 29.913 29.913 27.941 1.972 RESID 24 (R): H 8.569 8.569 8.606 -0.037 RESID 25 (A): N 127.390 127.390 124.849 2.541 RESID 25 (A): HA 4.379 4.379 4.540 -0.161 RESID 25 (A): C 174.173 174.173 176.965 -2.792 RESID 25 (A): CA 51.382 51.382 50.803 0.579 RESID 25 (A): CB 23.050 23.050 20.947 2.103 RESID 25 (A): H 8.082 8.082 8.065 0.017 RESID 26 (R): N 116.820 116.820 118.946 -2.126 RESID 26 (R): HA 4.692 4.692 4.246 0.446 RESID 26 (R): C 177.847 177.847 175.036 2.811 RESID 26 (R): CA 55.271 55.271 57.501 -2.230 RESID 26 (R): CB 31.215 31.215 31.175 0.040 RESID 26 (R): H 8.133 8.133 8.481 -0.348 RESID 27 (C): N 126.567 126.567 118.892 7.675 RESID 27 (C): HA 5.732 5.732 4.754 0.978 RESID 27 (C): C 175.288 175.288 173.084 2.204 RESID 27 (C): CA 51.785 51.785 58.094 -6.309 RESID 27 (C): CB 38.246 38.246 29.054 9.192 RESID 27 (C): H 9.709 9.709 8.233 1.476 RESID 28 (Y): N 120.309 120.309 123.570 -3.261 RESID 28 (Y): HA 5.079 5.079 5.164 -0.085 RESID 28 (Y): CA 54.951 54.951 54.189 0.762 RESID 28 (Y): CB 39.807 39.807 38.855 0.952 RESID 28 (Y): H 8.870 8.870 8.922 -0.052 RESID 29 (P): HA 4.836 4.836 4.933 -0.097 RESID 29 (P): CA 61.773 61.773 62.739 -0.966 RESID 29 (P): CB 31.173 31.173 32.162 -0.989 RESID 30 (T): N 115.177 115.177 118.769 -3.592 RESID 30 (T): HA 4.253 4.253 4.450 -0.197 RESID 30 (T): C 173.688 173.688 175.609 -1.921 RESID 30 (T): CA 61.324 61.324 63.623 -2.299 RESID 30 (T): CB 70.191 70.191 68.990 1.200 RESID 30 (T): H 7.978 7.978 8.587 -0.609 RESID 31 (S): N 116.822 116.822 115.159 1.663 RESID 31 (S): HA 4.702 4.702 4.711 -0.009 RESID 31 (S): C 175.079 175.079 174.894 0.185 RESID 31 (S): CA 57.057 57.057 56.870 0.187 RESID 31 (S): CB 66.020 66.020 64.951 1.069 RESID 31 (S): H 8.451 8.451 8.098 0.353 RESID 32 (N): N 118.803 118.803 120.182 -1.379 RESID 32 (N): HA 4.385 4.385 4.557 -0.172 RESID 32 (N): C 175.705 175.705 175.894 -0.189 RESID 32 (N): CA 55.564 55.564 55.674 -0.110 RESID 32 (N): CB 37.637 37.637 38.935 -1.298 RESID 32 (N): H 8.802 8.802 8.723 0.079 RESID 33 (A): N 118.571 118.571 120.355 -1.784 RESID 33 (A): HA 4.262 4.262 4.402 -0.140 RESID 33 (A): C 179.229 179.229 177.038 2.191 RESID 33 (A): CA 53.087 53.087 53.430 -0.343 RESID 33 (A): CB 19.563 19.563 19.740 -0.177 RESID 33 (A): H 8.004 8.004 7.839 0.165 RESID 34 (T): N 106.312 106.312 110.832 -4.520 RESID 34 (T): HA 4.581 4.581 4.309 0.272 RESID 34 (T): C 175.334 175.334 173.143 2.191 RESID 34 (T): CA 60.586 60.586 61.694 -1.108 RESID 34 (T): CB 70.195 70.195 69.981 0.214 RESID 34 (T): H 7.551 7.551 7.573 -0.022 RESID 35 (N): N 122.599 122.599 123.002 -0.403 RESID 35 (N): HA 4.528 4.528 4.769 -0.241 RESID 35 (N): C 174.221 174.221 174.649 -0.428 RESID 35 (N): CA 52.790 52.790 52.728 0.062 RESID 35 (N): CB 36.768 36.768 39.915 -3.147 RESID 35 (N): H 7.897 7.897 8.402 -0.505 RESID 36 (T): N 107.151 107.151 114.210 -7.059 RESID 36 (T): HA 4.979 4.979 4.473 0.506 RESID 36 (T): C 173.651 173.651 172.593 1.058 RESID 36 (T): CA 59.011 59.011 61.323 -2.312 RESID 36 (T): CB 72.745 72.745 71.511 1.234 RESID 36 (T): H 7.490 7.490 8.401 -0.911 RESID 37 (C): N 118.809 118.809 123.574 -4.765 RESID 37 (C): HA 4.095 4.095 4.919 -0.824 RESID 37 (C): C 173.688 173.688 173.751 -0.063 RESID 37 (C): CA 55.634 55.634 58.895 -3.261 RESID 37 (C): CB 45.854 45.854 28.698 17.157 RESID 37 (C): H 8.632 8.632 8.462 0.170 RESID 38 (F): N 128.190 128.190 124.542 3.648 RESID 38 (F): HA 4.275 4.275 4.212 0.063 RESID 38 (F): C 176.261 176.261 176.618 -0.357 RESID 38 (F): CA 59.067 59.067 58.274 0.793 RESID 38 (F): CB 36.576 36.576 37.669 -1.093 RESID 38 (F): H 9.018 9.018 9.340 -0.322 RESID 39 (G): N 104.504 104.504 106.479 -1.975 RESID 39 (G): C 174.173 174.173 174.168 0.005 RESID 39 (G): CA 45.112 45.112 45.291 -0.179 RESID 39 (G): H 8.566 8.566 8.542 0.024 RESID 40 (S): N 116.201 116.201 121.230 -5.029 RESID 40 (S): HA 4.529 4.529 4.382 0.147 RESID 40 (S): C 173.873 173.873 174.423 -0.550 RESID 40 (S): CA 57.436 57.436 58.022 -0.586 RESID 40 (S): CB 63.718 63.718 63.453 0.265 RESID 40 (S): H 7.533 7.533 7.951 -0.418 RESID 41 (K): N 127.456 127.456 126.568 0.888 RESID 41 (K): HA 4.056 4.056 4.191 -0.135 RESID 41 (K): C 176.632 176.632 176.312 0.320 RESID 41 (K): CA 56.409 56.409 56.378 0.031 RESID 41 (K): CB 32.169 32.169 32.801 -0.632 RESID 41 (K): H 8.768 8.768 8.483 0.285 RESID 42 (L): N 128.016 128.016 123.733 4.283 RESID 42 (L): HA 4.120 4.120 4.294 -0.174 RESID 42 (L): CA 52.010 52.010 51.621 0.389 RESID 42 (L): CB 40.680 40.680 40.116 0.564 RESID 42 (L): H 8.304 8.304 8.201 0.103 RESID 43 (P): HA 4.453 4.453 4.245 0.208 RESID 43 (P): CA 62.807 62.807 64.172 -1.365 RESID 43 (P): CB 29.625 29.625 31.760 -2.135 RESID 44 (Y): N 116.871 116.871 113.399 3.472 RESID 44 (Y): HA 4.689 4.689 4.951 -0.262 RESID 44 (Y): C 175.239 175.239 174.873 0.366 RESID 44 (Y): CA 53.718 53.718 54.380 -0.662 RESID 44 (Y): CB 38.637 38.637 39.897 -1.260 RESID 44 (Y): H 6.311 6.311 6.590 -0.279 RESID 45 (E): N 118.221 118.221 118.273 -0.052 RESID 45 (E): HA 4.138 4.138 4.567 -0.429 RESID 45 (E): C 176.282 176.282 175.023 1.259 RESID 45 (E): CA 57.502 57.502 55.939 1.563 RESID 45 (E): CB 31.105 31.105 30.457 0.648 RESID 45 (E): H 8.591 8.591 8.791 -0.200 RESID 46 (L): N 119.826 119.826 119.448 0.378 RESID 46 (L): HA 4.974 4.974 5.373 -0.399 RESID 46 (L): C 175.420 175.420 175.697 -0.277 RESID 46 (L): CA 53.202 53.202 53.138 0.064 RESID 46 (L): CB 43.587 43.587 46.120 -2.533 RESID 46 (L): H 8.176 8.176 7.584 0.592 RESID 47 (S): N 111.561 111.561 112.836 -1.275 RESID 47 (S): HA 5.020 5.020 4.472 0.548 RESID 47 (S): C 173.833 173.833 172.166 1.667 RESID 47 (S): CA 53.006 53.006 56.956 -3.950 RESID 47 (S): CB 64.691 64.691 64.951 -0.260 RESID 47 (S): H 7.924 7.924 8.441 -0.517 RESID 48 (S): N 111.459 111.459 120.076 -8.617 RESID 48 (S): HA 4.841 4.841 4.729 0.112 RESID 48 (S): C 175.602 175.602 174.921 0.681 RESID 48 (S): CA 57.388 57.388 56.620 0.768 RESID 48 (S): CB 66.333 66.333 62.896 3.437 RESID 48 (S): H 8.628 8.628 8.692 -0.064 RESID 49 (L): N 128.995 128.995 130.650 -1.655 RESID 49 (L): HA 4.383 4.383 4.391 -0.008 RESID 49 (L): C 179.571 179.571 178.433 1.138 RESID 49 (L): CA 56.032 56.032 57.317 -1.285 RESID 49 (L): CB 41.904 41.904 41.621 0.283 RESID 49 (L): H 9.519 9.519 9.315 0.204 RESID 50 (D): N 115.013 115.013 119.947 -4.934 RESID 50 (D): HA 4.168 4.168 4.396 -0.228 RESID 50 (D): C 176.486 176.486 178.265 -1.779 RESID 50 (D): CA 58.352 58.352 56.566 1.786 RESID 50 (D): CB 41.259 41.259 40.666 0.593 RESID 50 (D): H 8.191 8.191 7.986 0.205 RESID 51 (L): N 118.298 118.298 118.463 -0.165 RESID 51 (L): HA 4.329 4.329 4.069 0.260 RESID 51 (L): C 175.556 175.556 176.982 -1.426 RESID 51 (L): CA 54.483 54.483 56.736 -2.253 RESID 51 (L): CB 39.219 39.219 42.610 -3.391 RESID 51 (L): H 8.732 8.732 7.657 1.075 RESID 52 (T): N 106.427 106.427 109.850 -3.423 RESID 52 (T): HA 2.784 2.784 4.410 -1.626 RESID 52 (T): C 172.812 172.812 173.618 -0.806 RESID 52 (T): CA 58.759 58.759 60.570 -1.811 RESID 52 (T): CB 71.985 71.985 70.881 1.104 RESID 52 (T): H 7.574 7.574 7.498 0.076 RESID 53 (D): HA 4.398 4.398 4.699 -0.301 RESID 53 (D): CA 52.757 52.757 52.622 0.135 RESID 53 (D): CB 40.737 40.737 39.562 1.175 RESID 54 (F): N 117.929 117.929 117.052 0.877 RESID 54 (F): HA 4.498 4.498 4.690 -0.192 RESID 54 (F): C 176.169 176.169 175.314 0.855 RESID 54 (F): CA 57.477 57.477 56.328 1.149 RESID 54 (F): CB 39.270 39.270 41.178 -1.908 RESID 54 (F): H 7.575 7.575 7.160 0.415 RESID 55 (H): N 115.333 115.333 117.886 -2.553 RESID 55 (H): HA 4.585 4.585 4.964 -0.379 RESID 55 (H): C 175.080 175.080 174.705 0.375 RESID 55 (H): CA 56.439 56.439 55.756 0.683 RESID 55 (H): CB 31.104 31.104 31.638 -0.534 RESID 55 (H): H 9.230 9.230 8.811 0.419 RESID 56 (T): N 106.891 106.891 112.066 -5.175 RESID 56 (T): HA 4.528 4.528 4.373 0.155 RESID 56 (T): C 173.696 173.696 173.929 -0.233 RESID 56 (T): CA 58.725 58.725 61.507 -2.782 RESID 56 (T): CB 72.851 72.851 70.563 2.288 RESID 56 (T): H 7.343 7.343 7.388 -0.045 RESID 57 (E): N 121.798 121.798 123.884 -2.086 RESID 57 (E): HA 3.611 3.611 3.930 -0.319 RESID 57 (E): C 178.417 178.417 178.172 0.245 RESID 57 (E): CA 59.380 59.380 60.284 -0.904 RESID 57 (E): CB 29.873 29.873 29.653 0.220 RESID 57 (E): H 8.841 8.841 8.764 0.077 RESID 58 (K): N 121.091 121.091 118.486 2.605 RESID 58 (K): HA 3.903 3.903 3.907 -0.004 RESID 58 (K): C 177.745 177.745 178.730 -0.985 RESID 58 (K): CA 59.470 59.470 59.258 0.212 RESID 58 (K): CB 32.130 32.130 31.850 0.280 RESID 58 (K): H 8.307 8.307 7.721 0.586 RESID 59 (E): N 117.790 117.790 119.465 -1.675 RESID 59 (E): HA 3.852 3.852 3.962 -0.110 RESID 59 (E): C 178.051 178.051 178.315 -0.264 RESID 59 (E): CA 59.094 59.094 58.953 0.141 RESID 59 (E): CB 30.468 30.468 29.348 1.120 RESID 59 (E): H 7.537 7.537 7.637 -0.100 RESID 60 (L): N 118.763 118.763 120.706 -1.943 RESID 60 (L): HA 3.211 3.211 2.887 0.324 RESID 60 (L): C 178.070 178.070 178.254 -0.184 RESID 60 (L): CA 59.007 59.007 57.156 1.851 RESID 60 (L): CB 42.750 42.750 42.023 0.727 RESID 60 (L): H 7.321 7.321 7.367 -0.046 RESID 61 (N): N 116.987 116.987 116.866 0.121 RESID 61 (N): HA 4.127 4.127 4.308 -0.181 RESID 61 (N): C 177.689 177.689 177.110 0.579 RESID 61 (N): CA 57.310 57.310 56.477 0.833 RESID 61 (N): CB 39.288 39.288 38.507 0.781 RESID 61 (N): H 8.335 8.335 8.052 0.283 RESID 62 (D): N 120.935 120.935 119.300 1.635 RESID 62 (D): HA 4.306 4.306 4.411 -0.105 RESID 62 (D): C 178.868 178.868 178.400 0.468 RESID 62 (D): CA 57.510 57.510 56.764 0.746 RESID 62 (D): CB 39.596 39.596 41.226 -1.630 RESID 62 (D): H 8.376 8.376 8.105 0.271 RESID 63 (K): N 119.626 119.626 120.307 -0.681 RESID 63 (K): HA 4.168 4.168 4.045 0.123 RESID 63 (K): C 179.458 179.458 178.441 1.017 RESID 63 (K): CA 55.698 55.698 59.070 -3.372 RESID 63 (K): CB 31.082 31.082 31.986 -0.904 RESID 63 (K): H 7.748 7.748 7.725 0.023 RESID 64 (L): N 120.255 120.255 119.437 0.818 RESID 64 (L): HA 3.688 3.688 3.929 -0.241 RESID 64 (L): C 178.732 178.732 178.908 -0.176 RESID 64 (L): CA 57.722 57.722 57.656 0.066 RESID 64 (L): CB 41.236 41.236 40.994 0.242 RESID 64 (L): H 8.221 8.221 7.319 0.902 RESID 65 (N): N 113.630 113.630 117.922 -4.292 RESID 65 (N): HA 4.580 4.580 4.495 0.085 RESID 65 (N): C 178.394 178.394 177.840 0.554 RESID 65 (N): CA 55.628 55.628 56.527 -0.899 RESID 65 (N): CB 38.269 38.269 37.782 0.487 RESID 65 (N): H 7.482 7.482 8.074 -0.592 RESID 66 (D): N 120.683 120.683 119.322 1.361 RESID 66 (D): HA 4.482 4.482 4.448 0.034 RESID 66 (D): C 179.095 179.095 178.714 0.381 RESID 66 (D): CA 56.623 56.623 57.277 -0.654 RESID 66 (D): CB 39.883 39.883 40.995 -1.112 RESID 66 (D): H 7.834 7.834 8.381 -0.547 RESID 67 (Y): N 116.512 116.512 119.739 -3.227 RESID 67 (Y): HA 3.984 3.984 4.441 -0.457 RESID 67 (Y): C 176.554 176.554 177.550 -0.996 RESID 67 (Y): CA 62.142 62.142 60.297 1.845 RESID 67 (Y): CB 37.436 37.436 38.295 -0.859 RESID 67 (Y): H 8.132 8.132 7.454 0.678 RESID 68 (Y): N 118.786 118.786 120.211 -1.425 RESID 68 (Y): HA 3.632 3.632 3.189 0.443 RESID 68 (Y): C 177.915 177.915 177.828 0.087 RESID 68 (Y): CA 61.395 61.395 61.779 -0.384 RESID 68 (Y): CB 37.345 37.345 37.076 0.269 RESID 68 (Y): H 7.558 7.558 8.394 -0.836 RESID 69 (A): N 120.715 120.715 121.584 -0.869 RESID 69 (A): HA 3.935 3.935 3.817 0.118 RESID 69 (A): C 179.390 179.390 178.946 0.444 RESID 69 (A): CA 54.015 54.015 54.598 -0.583 RESID 69 (A): CB 18.529 18.529 17.959 0.570 RESID 69 (A): H 7.453 7.453 7.793 -0.340 RESID 70 (L): N 117.212 117.212 119.056 -1.844 RESID 70 (L): HA 3.765 3.765 3.876 -0.111 RESID 70 (L): C 177.280 177.280 178.048 -0.768 RESID 70 (L): CA 56.634 56.634 56.959 -0.326 RESID 70 (L): CB 41.045 41.045 41.731 -0.686 RESID 70 (L): H 7.764 7.764 8.098 -0.334 RESID 71 (K): N 118.756 118.756 118.828 -0.072 RESID 71 (K): HA 3.039 3.039 3.510 -0.471 RESID 71 (K): C 177.121 177.121 177.918 -0.797 RESID 71 (K): CA 58.865 58.865 58.746 0.119 RESID 71 (K): CB 31.247 31.247 31.143 0.104 RESID 71 (K): H 7.001 7.001 7.897 -0.896 RESID 72 (H): N 113.331 113.331 117.882 -4.551 RESID 72 (H): HA 4.304 4.304 4.284 0.020 RESID 72 (H): C 174.232 174.232 175.958 -1.726 RESID 72 (H): CA 57.245 57.245 57.508 -0.263 RESID 72 (H): CB 30.221 30.221 30.280 -0.059 RESID 72 (H): H 6.973 6.973 7.627 -0.654 RESID 73 (V): N 121.486 121.486 120.232 1.254 RESID 73 (V): HA 4.531 4.531 4.456 0.075 RESID 73 (V): CA 59.159 59.159 58.698 0.461 RESID 73 (V): CB 30.604 30.604 31.853 -1.249 RESID 73 (V): H 7.821 7.821 7.938 -0.117 RESID 74 (P): HA 4.070 4.070 4.638 -0.568 RESID 74 (P): CA 66.637 66.637 65.154 1.483 RESID 74 (P): CB 32.212 32.212 32.227 -0.015 RESID 75 (K): N 116.832 116.832 119.115 -2.283 RESID 75 (K): HA 4.099 4.099 4.157 -0.058 RESID 75 (K): C 180.048 180.048 177.648 2.400 RESID 75 (K): CA 59.398 59.398 59.063 0.334 RESID 75 (K): CB 31.296 31.296 31.273 0.023 RESID 75 (K): H 9.234 9.234 8.681 0.553 RESID 76 (C): N 116.333 116.333 118.106 -1.773 RESID 76 (C): HA 4.320 4.320 4.669 -0.349 RESID 76 (C): C 175.012 175.012 176.355 -1.343 RESID 76 (C): CA 58.297 58.297 60.220 -1.923 RESID 76 (C): CB 38.803 38.803 27.819 10.984 RESID 76 (C): H 7.496 7.496 7.807 -0.311 RESID 77 (W): N 119.987 119.987 123.194 -3.207 RESID 77 (W): HA 4.452 4.452 4.274 0.178 RESID 77 (W): C 177.462 177.462 177.904 -0.442 RESID 77 (W): CA 58.821 58.821 60.109 -1.288 RESID 77 (W): CB 30.425 30.425 29.253 1.172 RESID 77 (W): H 8.254 8.254 8.742 -0.488 RESID 78 (A): N 116.093 116.093 119.593 -3.500 RESID 78 (A): HA 3.736 3.736 3.553 0.183 RESID 78 (A): C 178.845 178.845 178.779 0.066 RESID 78 (A): CA 54.188 54.188 53.917 0.271 RESID 78 (A): CB 18.323 18.323 17.788 0.535 RESID 78 (A): H 7.968 7.968 7.946 0.022 RESID 79 (A): N 116.351 116.351 120.439 -4.088 RESID 79 (A): HA 4.147 4.147 4.182 -0.035 RESID 79 (A): C 178.414 178.414 178.037 0.377 RESID 79 (A): CA 53.243 53.243 54.059 -0.816 RESID 79 (A): CB 19.832 19.832 19.151 0.681 RESID 79 (A): H 6.929 6.929 7.259 -0.330 RESID 80 (I): N 115.150 115.150 117.519 -2.369 RESID 80 (I): HA 4.218 4.218 4.146 0.072 RESID 80 (I): C 176.350 176.350 176.278 0.072 RESID 80 (I): CA 62.069 62.069 60.111 1.958 RESID 80 (I): CB 39.375 39.375 37.800 1.575 RESID 80 (I): H 8.695 8.695 7.505 1.190 RESID 81 (Q): N 122.564 122.564 121.488 1.076 RESID 81 (Q): HA 3.332 3.332 3.854 -0.522 RESID 81 (Q): C 173.470 173.470 175.147 -1.677 RESID 81 (Q): CA 61.829 61.829 61.197 0.632 RESID 81 (Q): CB 25.973 25.973 26.941 -0.968 RESID 81 (Q): H 7.315 7.315 7.350 -0.035 RESID 82 (P): HA 4.076 4.076 4.192 -0.116 RESID 82 (P): CA 65.894 65.894 64.730 1.164 RESID 82 (P): CB 30.481 30.481 31.456 -0.974 RESID 83 (F): N 119.137 119.137 118.880 0.257 RESID 83 (F): HA 4.289 4.289 4.312 -0.023 RESID 83 (F): C 175.919 175.919 175.915 0.004 RESID 83 (F): CA 59.712 59.712 57.093 2.619 RESID 83 (F): CB 39.329 39.329 39.018 0.311 RESID 83 (F): H 6.892 6.892 7.763 -0.871 RESID 84 (L): N 116.693 116.693 119.795 -3.102 RESID 84 (L): HA 3.611 3.611 3.234 0.377 RESID 84 (L): C 180.297 180.297 177.738 2.559 RESID 84 (L): CA 57.952 57.952 57.828 0.124 RESID 84 (L): CB 41.645 41.645 40.489 1.156 RESID 84 (L): H 8.589 8.589 7.765 0.824 RESID 85 (C): N 115.085 115.085 116.172 -1.087 RESID 85 (C): HA 4.127 4.127 4.214 -0.087 RESID 85 (C): C 175.556 175.556 176.686 -1.130 RESID 85 (C): CA 57.678 57.678 61.495 -3.817 RESID 85 (C): CB 39.396 39.396 26.363 13.033 RESID 85 (C): H 8.001 8.001 7.277 0.724 RESID 86 (A): N 121.743 121.743 120.990 0.753 RESID 86 (A): HA 3.922 3.922 4.184 -0.262 RESID 86 (A): C 177.745 177.745 177.195 0.550 RESID 86 (A): CA 54.306 54.306 53.589 0.717 RESID 86 (A): CB 18.778 18.778 18.097 0.681 RESID 86 (A): H 7.671 7.671 7.323 0.348 RESID 87 (V): N 115.667 115.667 115.992 -0.325 RESID 87 (V): HA 3.735 3.735 3.413 0.322 RESID 87 (V): C 175.806 175.806 175.568 0.238 RESID 87 (V): CA 64.622 64.622 63.445 1.177 RESID 87 (V): CB 32.936 32.936 32.077 0.859 RESID 87 (V): H 7.460 7.460 6.715 0.745 RESID 88 (F): N 115.306 115.306 115.049 0.257 RESID 88 (F): HA 4.048 4.048 4.568 -0.520 RESID 88 (F): C 176.192 176.192 175.179 1.013 RESID 88 (F): CA 60.420 60.420 57.806 2.614 RESID 88 (F): CB 40.182 40.182 40.286 -0.104 RESID 88 (F): H 8.930 8.930 6.926 2.004 RESID 89 (K): N 115.470 115.470 119.569 -4.099 RESID 89 (K): HA 4.816 4.816 4.835 -0.019 RESID 89 (K): C 184.176 184.176 174.176 10.000 RESID 89 (K): CA 53.428 53.428 52.964 0.464 RESID 89 (K): CB 33.274 33.274 31.834 1.440 RESID 89 (K): H 7.802 7.802 7.556 0.246 RESID 90 (P): HA 4.250 4.250 4.319 -0.069 RESID 90 (P): CA 62.682 62.682 62.393 0.289 RESID 90 (P): CB 32.358 32.358 32.377 -0.019 RESID 91 (K): N 122.391 122.391 121.807 0.584 RESID 91 (K): HA 3.039 3.039 2.969 0.070 RESID 91 (K): C 173.356 173.356 175.238 -1.882 RESID 91 (K): CA 58.027 58.027 55.489 2.538 RESID 91 (K): CB 31.285 31.285 31.857 -0.572 RESID 91 (K): H 8.537 8.537 8.321 0.216 RESID 92 (C): N 127.562 127.562 128.178 -0.616 RESID 92 (C): HA 5.391 5.391 4.935 0.456 RESID 92 (C): C 171.655 171.655 173.736 -2.081 RESID 92 (C): CA 53.804 53.804 58.005 -4.201 RESID 92 (C): CB 41.219 41.219 26.548 14.671 RESID 92 (C): H 7.037 7.037 8.052 -1.015 RESID 93 (E): N 124.483 124.483 126.822 -2.339 RESID 93 (E): HA 4.492 4.492 4.702 -0.210 RESID 93 (E): C 173.371 173.371 175.521 -2.150 RESID 93 (E): CA 54.874 54.874 54.109 0.765 RESID 93 (E): CB 34.630 34.630 33.075 1.555 RESID 93 (E): H 9.401 9.401 8.009 1.392 RESID 94 (K): N 122.694 122.694 120.918 1.776 RESID 94 (K): HA 4.581 4.581 4.733 -0.152 RESID 94 (K): C 176.509 176.509 176.611 -0.102 RESID 94 (K): CA 55.856 55.856 55.496 0.360 RESID 94 (K): CB 31.809 31.809 32.954 -1.145 RESID 94 (K): H 8.526 8.526 8.572 -0.046 RESID 95 (I): N 128.382 128.382 127.044 1.338 RESID 95 (I): HA 4.049 4.049 4.125 -0.076 RESID 95 (I): C 176.337 176.337 175.892 0.445 RESID 95 (I): CA 60.847 60.847 60.678 0.169 RESID 95 (I): CB 39.625 39.625 38.082 1.543 RESID 95 (I): H 9.001 9.001 8.607 0.394 RESID 96 (N): N 127.596 127.596 127.574 0.022 RESID 96 (N): HA 4.212 4.212 4.411 -0.199 RESID 96 (N): C 175.496 175.496 175.134 0.362 RESID 96 (N): CA 53.970 53.970 53.555 0.415 RESID 96 (N): CB 37.238 37.238 38.044 -0.806 RESID 96 (N): H 9.474 9.474 9.361 0.113 RESID 97 (G): N 101.656 101.656 103.044 -1.388 RESID 97 (G): C 173.651 173.651 173.616 0.035 RESID 97 (G): CA 45.167 45.167 44.898 0.269 RESID 97 (G): H 8.476 8.476 8.212 0.264 RESID 98 (E): N 120.042 120.042 120.476 -0.434 RESID 98 (E): HA 4.587 4.587 4.497 0.090 RESID 98 (E): C 174.422 174.422 175.124 -0.702 RESID 98 (E): CA 54.294 54.294 54.346 -0.052 RESID 98 (E): CB 32.934 32.934 31.537 1.397 RESID 98 (E): H 7.591 7.591 7.623 -0.032 RESID 99 (D): N 126.603 126.603 127.268 -0.665 RESID 99 (D): HA 4.340 4.340 4.541 -0.201 RESID 99 (D): C 176.214 176.214 175.535 0.679 RESID 99 (D): CA 55.408 55.408 55.988 -0.580 RESID 99 (D): CB 41.629 41.629 40.853 0.776 RESID 99 (D): H 8.489 8.489 8.779 -0.290 RESID 100 (M): N 121.977 121.977 121.241 0.736 RESID 100 (M): HA 4.911 4.911 5.432 -0.521 RESID 100 (M): C 172.900 172.900 174.582 -1.682 RESID 100 (M): CA 53.649 53.649 53.618 0.031 RESID 100 (M): CB 35.529 35.529 37.217 -1.688 RESID 100 (M): H 8.853 8.853 8.962 -0.109 RESID 101 (V): N 119.963 119.963 113.051 6.912 RESID 101 (V): HA 4.814 4.814 4.469 0.345 RESID 101 (V): C 172.991 172.991 173.603 -0.612 RESID 101 (V): CA 58.203 58.203 59.312 -1.109 RESID 101 (V): CB 34.629 34.629 34.700 -0.071 RESID 101 (V): H 8.964 8.964 8.180 0.784 RESID 102 (Y): N 125.849 125.849 121.981 3.868 RESID 102 (Y): HA 4.444 4.444 4.779 -0.335 RESID 102 (Y): C 176.464 176.464 175.812 0.652 RESID 102 (Y): CA 57.549 57.549 56.428 1.121 RESID 102 (Y): CB 38.274 38.274 38.416 -0.142 RESID 102 (Y): H 8.137 8.137 7.755 0.382 RESID 103 (L): N 123.151 123.151 123.128 0.023 RESID 103 (L): HA 4.683 4.683 4.505 0.178 RESID 103 (L): CA 52.426 52.426 52.435 -0.009 RESID 103 (L): CB 42.038 42.038 40.685 1.353 RESID 103 (L): H 8.308 8.308 8.223 0.085 RESID 104 (P): HA 4.678 4.678 4.609 0.069 RESID 104 (P): CA 61.704 61.704 62.739 -1.034 RESID 104 (P): CB 32.020 32.020 32.612 -0.592 RESID 105 (S): N 113.955 113.955 118.523 -4.568 RESID 105 (S): HA 4.632 4.632 4.509 0.123 RESID 105 (S): C 175.473 175.473 176.377 -0.904 RESID 105 (S): CA 56.324 56.324 58.437 -2.113 RESID 105 (S): CB 65.193 65.193 64.461 0.732 RESID 105 (S): H 7.668 7.668 8.209 -0.541 RESID 106 (Y): N 122.582 122.582 121.226 1.356 RESID 106 (Y): HA 3.724 3.724 4.223 -0.499 RESID 106 (Y): C 178.116 178.116 177.722 0.394 RESID 106 (Y): CA 62.057 62.057 60.659 1.398 RESID 106 (Y): CB 37.925 37.925 37.736 0.189 RESID 106 (Y): H 8.492 8.492 9.142 -0.650 RESID 107 (E): N 118.362 118.362 119.364 -1.002 RESID 107 (E): HA 3.846 3.846 3.546 0.300 RESID 107 (E): C 177.421 177.421 178.563 -1.142 RESID 107 (E): CA 58.867 58.867 59.254 -0.387 RESID 107 (E): CB 28.969 28.969 28.720 0.249 RESID 107 (E): H 8.503 8.503 8.005 0.498 RESID 108 (M): N 116.221 116.221 117.185 -0.964 RESID 108 (M): HA 3.708 3.708 3.919 -0.211 RESID 108 (M): C 176.804 176.804 177.451 -0.647 RESID 108 (M): CA 58.648 58.648 58.044 0.604 RESID 108 (M): CB 33.058 33.058 31.430 1.628 RESID 108 (M): H 7.409 7.409 7.788 -0.379 RESID 109 (C): N 114.131 114.131 116.014 -1.883 RESID 109 (C): HA 3.857 3.857 3.037 0.820 RESID 109 (C): C 178.047 178.047 177.117 0.930 RESID 109 (C): CA 58.737 58.737 59.041 -0.304 RESID 109 (C): CB 35.006 35.006 26.458 8.548 RESID 109 (C): H 6.817 6.817 7.439 -0.622 RESID 110 (R): N 124.629 124.629 122.066 2.563 RESID 110 (R): HA 3.376 3.376 4.024 -0.648 RESID 110 (R): C 179.435 179.435 177.608 1.827 RESID 110 (R): CA 59.641 59.641 58.480 1.161 RESID 110 (R): CB 29.273 29.273 29.218 0.055 RESID 110 (R): H 8.885 8.885 7.620 1.265 RESID 111 (I): N 113.379 113.379 116.628 -3.249 RESID 111 (I): HA 3.796 3.796 3.767 0.029 RESID 111 (I): C 175.624 175.624 177.093 -1.469 RESID 111 (I): CA 63.811 63.811 63.586 0.225 RESID 111 (I): CB 38.229 38.229 36.401 1.828 RESID 111 (I): H 7.422 7.422 7.785 -0.363 RESID 112 (T): N 109.403 109.403 107.838 1.565 RESID 112 (T): HA 3.889 3.889 4.333 -0.444 RESID 112 (T): C 175.798 175.798 176.115 -0.317 RESID 112 (T): CA 62.856 62.856 63.750 -0.894 RESID 112 (T): CB 70.168 70.168 69.824 0.344 RESID 112 (T): H 7.574 7.574 7.349 0.225 RESID 113 (M): N 119.638 119.638 122.141 -2.503 RESID 113 (M): HA 3.541 3.541 4.365 -0.824 RESID 113 (M): C 177.174 177.174 177.940 -0.766 RESID 113 (M): CA 60.235 60.235 59.148 1.087 RESID 113 (M): CB 32.338 32.338 32.616 -0.278 RESID 113 (M): H 7.152 7.152 7.915 -0.763 RESID 114 (E): N 117.224 117.224 119.651 -2.427 RESID 114 (E): HA 4.114 4.114 4.109 0.005 RESID 114 (E): CA 60.422 60.422 61.471 -1.049 RESID 114 (E): CB 26.103 26.103 28.135 -2.032 RESID 114 (E): H 8.580 8.580 7.708 0.872 RESID 115 (P): HA 4.304 4.304 4.395 -0.091 RESID 115 (P): CA 65.128 65.128 64.298 0.830 RESID 115 (P): CB 31.141 31.141 31.945 -0.804 RESID 116 (C): N 111.879 111.879 121.540 -9.661 RESID 116 (C): HA 4.679 4.679 4.871 -0.192 RESID 116 (C): C 174.808 174.808 175.730 -0.922 RESID 116 (C): CA 54.060 54.060 57.845 -3.785 RESID 116 (C): CB 42.879 42.879 25.645 17.234 RESID 116 (C): H 7.208 7.208 8.106 -0.898 RESID 117 (R): N 123.750 123.750 123.638 0.112 RESID 117 (R): HA 3.161 3.161 4.265 -1.104 RESID 117 (R): C 178.210 178.210 176.920 1.290 RESID 117 (R): CA 59.743 59.743 58.928 0.814 RESID 117 (R): CB 29.486 29.486 30.180 -0.694 RESID 117 (R): H 7.436 7.436 7.810 -0.374 RESID 118 (I): N 116.384 116.384 117.290 -0.906 RESID 118 (I): HA 4.000 4.000 3.599 0.401 RESID 118 (I): C 176.577 176.577 176.510 0.067 RESID 118 (I): CA 63.166 63.166 62.565 0.601 RESID 118 (I): CB 37.781 37.781 36.314 1.467 RESID 118 (I): H 8.130 8.130 7.986 0.144 RESID 119 (L): N 119.738 119.738 118.083 1.655 RESID 119 (L): HA 4.540 4.540 4.193 0.347 RESID 119 (L): C 178.346 178.346 177.216 1.130 RESID 119 (L): CA 54.697 54.697 53.562 1.135 RESID 119 (L): CB 42.872 42.872 40.183 2.689 RESID 119 (L): H 7.771 7.771 7.373 0.398 RESID 120 (Y): N 121.945 121.945 116.533 5.412 RESID 120 (Y): HA 4.125 4.125 4.177 -0.052 RESID 120 (Y): C 176.169 176.169 176.140 0.029 RESID 120 (Y): CA 59.682 59.682 59.376 0.306 RESID 120 (Y): CB 37.180 37.180 37.869 -0.689 RESID 120 (Y): H 7.886 7.886 7.074 0.812 RESID 121 (N): N 115.992 115.992 110.245 5.747 RESID 121 (N): HA 4.885 4.885 4.661 0.224 RESID 121 (N): C 175.612 175.612 175.024 0.588 RESID 121 (N): CA 52.670 52.670 53.171 -0.501 RESID 121 (N): CB 38.058 38.058 38.417 -0.359 RESID 121 (N): H 8.228 8.228 8.097 0.131 RESID 122 (T): N 109.094 109.094 116.779 -7.685 RESID 122 (T): HA 4.682 4.682 4.391 0.291 RESID 122 (T): C 175.844 175.844 174.504 1.340 RESID 122 (T): CA 61.815 61.815 62.778 -0.963 RESID 122 (T): CB 72.484 72.484 69.876 2.607 RESID 122 (T): H 7.649 7.649 8.293 -0.644 RESID 123 (T): N 112.067 112.067 115.594 -3.527 RESID 123 (T): HA 4.026 4.026 4.668 -0.642 RESID 123 (T): C 175.033 175.033 173.453 1.580 RESID 123 (T): CA 63.174 63.174 61.400 1.774 RESID 123 (T): CB 68.529 68.529 67.923 0.606 RESID 123 (T): H 8.261 8.261 8.433 -0.172 RESID 124 (F): N 118.139 118.139 126.435 -8.296 RESID 124 (F): HA 4.153 4.153 4.467 -0.314 RESID 124 (F): C 175.398 175.398 174.138 1.260 RESID 124 (F): CA 59.890 59.890 57.867 2.023 RESID 124 (F): CB 39.668 39.668 40.198 -0.530 RESID 124 (F): H 7.764 7.764 8.551 -0.787 RESID 125 (F): N 118.447 118.447 119.716 -1.269 RESID 125 (F): HA 4.662 4.662 4.739 -0.077 RESID 125 (F): CA 56.245 56.245 54.445 1.800 RESID 125 (F): CB 38.810 38.810 39.657 -0.847 RESID 125 (F): H 7.670 7.670 7.832 -0.162 RESID 126 (P): HA 4.398 4.398 4.645 -0.247 RESID 126 (P): CA 62.432 62.432 62.582 -0.150 RESID 126 (P): CB 32.670 32.670 32.467 0.203 RESID 127 (K): N 118.753 118.753 119.002 -0.249 RESID 127 (K): HA 3.580 3.580 4.129 -0.549 RESID 127 (K): C 177.977 177.977 178.613 -0.636 RESID 127 (K): CA 60.279 60.279 58.408 1.871 RESID 127 (K): CB 31.599 31.599 31.238 0.362 RESID 127 (K): H 8.565 8.565 8.735 -0.170 RESID 128 (F): N 110.638 110.638 120.112 -9.474 RESID 128 (F): HA 4.481 4.481 4.324 0.157 RESID 128 (F): C 173.946 173.946 176.304 -2.358 RESID 128 (F): CA 57.841 57.841 60.371 -2.530 RESID 128 (F): CB 36.807 36.807 38.791 -1.984 RESID 128 (F): H 6.795 6.795 8.002 -1.207 RESID 129 (L): N 119.653 119.653 120.060 -0.407 RESID 129 (L): HA 4.710 4.710 3.507 1.203 RESID 129 (L): C 175.398 175.398 176.743 -1.345 RESID 129 (L): CA 53.169 53.169 56.287 -3.118 RESID 129 (L): CB 44.901 44.901 42.300 2.602 RESID 129 (L): H 7.204 7.204 7.535 -0.331 RESID 130 (R): N 116.807 116.807 115.856 0.951 RESID 130 (R): HA 4.328 4.328 4.019 0.309 RESID 130 (R): C 177.099 177.099 174.202 2.897 RESID 130 (R): CA 55.250 55.250 56.579 -1.329 RESID 130 (R): CB 30.355 30.355 28.088 2.267 RESID 130 (R): H 7.090 7.090 8.498 -1.408 RESID 131 (C): N 117.271 117.271 114.278 2.993 RESID 131 (C): HA 4.588 4.588 4.838 -0.250 RESID 131 (C): C 175.022 175.022 172.830 2.192 RESID 131 (C): CA 54.449 54.449 55.727 -1.278 RESID 131 (C): CB 34.958 34.958 30.830 4.128 RESID 131 (C): H 8.210 8.210 8.094 0.116 RESID 132 (N): N 120.232 120.232 120.365 -0.133 RESID 132 (N): HA 4.811 4.811 4.465 0.346 RESID 132 (N): C 175.080 175.080 175.456 -0.376 RESID 132 (N): CA 53.188 53.188 53.784 -0.596 RESID 132 (N): CB 40.003 40.003 38.816 1.187 RESID 132 (N): H 7.801 7.801 8.569 -0.768 RESID 133 (E): N 123.435 123.435 121.289 2.146 RESID 133 (E): HA 4.225 4.225 4.363 -0.138 RESID 133 (E): C 176.447 176.447 176.607 -0.160 RESID 133 (E): CA 57.928 57.928 58.009 -0.081 RESID 133 (E): CB 29.822 29.822 31.055 -1.233 RESID 133 (E): H 9.086 9.086 8.550 0.536 RESID 134 (T): N 113.403 113.403 112.089 1.314 RESID 134 (T): HA 3.964 3.964 4.201 -0.237 RESID 134 (T): C 174.853 174.853 174.615 0.238 RESID 134 (T): CA 63.694 63.694 62.242 1.452 RESID 134 (T): CB 68.841 68.841 68.677 0.164 RESID 134 (T): H 8.067 8.067 7.974 0.093 RESID 135 (L): N 121.377 121.377 120.622 0.755 RESID 135 (L): HA 3.964 3.964 4.420 -0.456 RESID 135 (L): C 176.215 176.215 175.762 0.453 RESID 135 (L): CA 55.656 55.656 55.098 0.558 RESID 135 (L): CB 42.291 42.291 42.069 0.222 RESID 135 (L): H 7.448 7.448 7.554 -0.106 RESID 136 (F): N 117.704 117.704 113.750 3.954 RESID 136 (F): HA 5.202 5.202 4.285 0.917 RESID 136 (F): C 179.412 179.412 174.218 5.194 RESID 136 (F): CA 53.495 53.495 57.303 -3.808 RESID 136 (F): CB 39.248 39.248 36.455 2.793 RESID 136 (F): H 7.542 7.542 7.418 0.124 RESID 137 (P): HA 4.528 4.528 4.322 0.206 RESID 137 (P): CA 62.949 62.949 64.648 -1.699 RESID 137 (P): CB 32.242 32.242 32.050 0.192 RESID 138 (T): N 114.025 114.025 112.790 1.235 RESID 138 (T): HA 4.324 4.324 3.930 0.394 RESID 138 (T): C 174.175 174.175 174.771 -0.596 RESID 138 (T): CA 61.863 61.863 64.539 -2.676 RESID 138 (T): CB 69.742 69.742 68.185 1.557 RESID 138 (T): H 8.452 8.452 8.142 0.310 N HA C CA CB H RESID 14 (L): -4.142 -0.225 0.663 -0.890 -0.984 -0.661 RESID 15 (V): 3.610 -0.090 1.930 -0.059 -1.867 0.121 RESID 16 (P): ----- -0.299 ----- -0.070 0.595 ----- RESID 17 (R): -0.289 -0.305 0.422 0.264 -1.806 0.214 RESID 18 (G): 3.889 ----- -0.747 1.173 ----- 0.305 RESID 19 (S): ----- -0.035 ----- -1.788 0.342 ----- RESID 20 (H): 0.902 -0.020 -0.695 1.369 4.664 0.426 RESID 21 (M): 1.850 0.423 -0.098 -2.412 -1.302 0.663 RESID 22 (V): -2.953 0.608 1.020 -2.338 0.239 0.093 RESID 23 (R): -1.401 -0.518 -1.302 0.212 0.855 0.563 RESID 24 (R): 1.022 0.145 0.697 1.982 1.972 -0.037 RESID 25 (A): 2.541 -0.161 -2.792 0.579 2.103 0.017 RESID 26 (R): -2.126 0.446 2.811 -2.230 0.040 -0.348 RESID 27 (C): 7.675 0.978 2.204 -6.309 9.192 1.476 RESID 28 (Y): -3.261 -0.085 ----- 0.762 0.952 -0.052 RESID 29 (P): ----- -0.097 ----- -0.966 -0.989 ----- RESID 30 (T): -3.592 -0.197 -1.921 -2.299 1.200 -0.609 RESID 31 (S): 1.663 -0.009 0.185 0.187 1.069 0.353 RESID 32 (N): -1.379 -0.172 -0.189 -0.110 -1.298 0.079 RESID 33 (A): -1.784 -0.140 2.191 -0.343 -0.177 0.165 RESID 34 (T): -4.520 0.272 2.191 -1.108 0.214 -0.022 RESID 35 (N): -0.403 -0.241 -0.428 0.062 -3.147 -0.505 RESID 36 (T): -7.059 0.506 1.058 -2.312 1.234 -0.911 RESID 37 (C): -4.765 -0.824 -0.063 -3.261 17.157 0.170 RESID 38 (F): 3.648 0.063 -0.357 0.793 -1.093 -0.322 RESID 39 (G): -1.975 ----- 0.005 -0.179 ----- 0.024 RESID 40 (S): -5.029 0.147 -0.550 -0.586 0.265 -0.418 RESID 41 (K): 0.888 -0.135 0.320 0.031 -0.632 0.285 RESID 42 (L): 4.283 -0.174 ----- 0.389 0.564 0.103 RESID 43 (P): ----- 0.208 ----- -1.365 -2.135 ----- RESID 44 (Y): 3.472 -0.262 0.366 -0.662 -1.260 -0.279 RESID 45 (E): -0.052 -0.429 1.259 1.563 0.648 -0.200 RESID 46 (L): 0.378 -0.399 -0.277 0.064 -2.533 0.592 RESID 47 (S): -1.275 0.548 1.667 -3.950 -0.260 -0.517 RESID 48 (S): -8.617 0.112 0.681 0.768 3.437 -0.064 RESID 49 (L): -1.655 -0.008 1.138 -1.285 0.283 0.204 RESID 50 (D): -4.934 -0.228 -1.779 1.786 0.593 0.205 RESID 51 (L): -0.165 0.260 -1.426 -2.253 -3.391 1.075 RESID 52 (T): -3.423 -1.626 -0.806 -1.811 1.104 0.076 RESID 53 (D): ----- -0.301 ----- 0.135 1.175 ----- RESID 54 (F): 0.877 -0.192 0.855 1.149 -1.908 0.415 RESID 55 (H): -2.553 -0.379 0.375 0.683 -0.534 0.419 RESID 56 (T): -5.175 0.155 -0.233 -2.782 2.288 -0.045 RESID 57 (E): -2.086 -0.319 0.245 -0.904 0.220 0.077 RESID 58 (K): 2.605 -0.004 -0.985 0.212 0.280 0.586 RESID 59 (E): -1.675 -0.110 -0.264 0.141 1.120 -0.100 RESID 60 (L): -1.943 0.324 -0.184 1.851 0.727 -0.046 RESID 61 (N): 0.121 -0.181 0.579 0.833 0.781 0.283 RESID 62 (D): 1.635 -0.105 0.468 0.746 -1.630 0.271 RESID 63 (K): -0.681 0.123 1.017 -3.372 -0.904 0.023 RESID 64 (L): 0.818 -0.241 -0.176 0.066 0.242 0.902 RESID 65 (N): -4.292 0.085 0.554 -0.899 0.487 -0.592 RESID 66 (D): 1.361 0.034 0.381 -0.654 -1.112 -0.547 RESID 67 (Y): -3.227 -0.457 -0.996 1.845 -0.859 0.678 RESID 68 (Y): -1.425 0.443 0.087 -0.384 0.269 -0.836 RESID 69 (A): -0.869 0.118 0.444 -0.583 0.570 -0.340 RESID 70 (L): -1.844 -0.111 -0.768 -0.326 -0.686 -0.334 RESID 71 (K): -0.072 -0.471 -0.797 0.119 0.104 -0.896 RESID 72 (H): -4.551 0.020 -1.726 -0.263 -0.059 -0.654 RESID 73 (V): 1.254 0.075 ----- 0.461 -1.249 -0.117 RESID 74 (P): ----- -0.568 ----- 1.483 -0.015 ----- RESID 75 (K): -2.283 -0.058 2.400 0.334 0.023 0.553 RESID 76 (C): -1.773 -0.349 -1.343 -1.923 10.984 -0.311 RESID 77 (W): -3.207 0.178 -0.442 -1.288 1.172 -0.488 RESID 78 (A): -3.500 0.183 0.066 0.271 0.535 0.022 RESID 79 (A): -4.088 -0.035 0.377 -0.816 0.681 -0.330 RESID 80 (I): -2.369 0.072 0.072 1.958 1.575 1.190 RESID 81 (Q): 1.076 -0.522 -1.677 0.632 -0.968 -0.035 RESID 82 (P): ----- -0.116 ----- 1.164 -0.974 ----- RESID 83 (F): 0.257 -0.023 0.004 2.619 0.311 -0.871 RESID 84 (L): -3.102 0.377 2.559 0.124 1.156 0.824 RESID 85 (C): -1.087 -0.087 -1.130 -3.817 13.033 0.724 RESID 86 (A): 0.753 -0.262 0.550 0.717 0.681 0.348 RESID 87 (V): -0.325 0.322 0.238 1.177 0.859 0.745 RESID 88 (F): 0.257 -0.520 1.013 2.614 -0.104 2.004 RESID 89 (K): -4.099 -0.019 10.000 0.464 1.440 0.246 RESID 90 (P): ----- -0.069 ----- 0.289 -0.019 ----- RESID 91 (K): 0.584 0.070 -1.882 2.538 -0.572 0.216 RESID 92 (C): -0.616 0.456 -2.081 -4.201 14.671 -1.015 RESID 93 (E): -2.339 -0.210 -2.150 0.765 1.555 1.392 RESID 94 (K): 1.776 -0.152 -0.102 0.360 -1.145 -0.046 RESID 95 (I): 1.338 -0.076 0.445 0.169 1.543 0.394 RESID 96 (N): 0.022 -0.199 0.362 0.415 -0.806 0.113 RESID 97 (G): -1.388 ----- 0.035 0.269 ----- 0.264 RESID 98 (E): -0.434 0.090 -0.702 -0.052 1.397 -0.032 RESID 99 (D): -0.665 -0.201 0.679 -0.580 0.776 -0.290 RESID 100 (M): 0.736 -0.521 -1.682 0.031 -1.688 -0.109 RESID 101 (V): 6.912 0.345 -0.612 -1.109 -0.071 0.784 RESID 102 (Y): 3.868 -0.335 0.652 1.121 -0.142 0.382 RESID 103 (L): 0.023 0.178 ----- -0.009 1.353 0.085 RESID 104 (P): ----- 0.069 ----- -1.034 -0.592 ----- RESID 105 (S): -4.568 0.123 -0.904 -2.113 0.732 -0.541 RESID 106 (Y): 1.356 -0.499 0.394 1.398 0.189 -0.650 RESID 107 (E): -1.002 0.300 -1.142 -0.387 0.249 0.498 RESID 108 (M): -0.964 -0.211 -0.647 0.604 1.628 -0.379 RESID 109 (C): -1.883 0.820 0.930 -0.304 8.548 -0.622 RESID 110 (R): 2.563 -0.648 1.827 1.161 0.055 1.265 RESID 111 (I): -3.249 0.029 -1.469 0.225 1.828 -0.363 RESID 112 (T): 1.565 -0.444 -0.317 -0.894 0.344 0.225 RESID 113 (M): -2.503 -0.824 -0.766 1.087 -0.278 -0.763 RESID 114 (E): -2.427 0.005 ----- -1.049 -2.032 0.872 RESID 115 (P): ----- -0.091 ----- 0.830 -0.804 ----- RESID 116 (C): -9.661 -0.192 -0.922 -3.785 17.234 -0.898 RESID 117 (R): 0.112 -1.104 1.290 0.814 -0.694 -0.374 RESID 118 (I): -0.906 0.401 0.067 0.601 1.467 0.144 RESID 119 (L): 1.655 0.347 1.130 1.135 2.689 0.398 RESID 120 (Y): 5.412 -0.052 0.029 0.306 -0.689 0.812 RESID 121 (N): 5.747 0.224 0.588 -0.501 -0.359 0.131 RESID 122 (T): -7.685 0.291 1.340 -0.963 2.607 -0.644 RESID 123 (T): -3.527 -0.642 1.580 1.774 0.606 -0.172 RESID 124 (F): -8.296 -0.314 1.260 2.023 -0.530 -0.787 RESID 125 (F): -1.269 -0.077 ----- 1.800 -0.847 -0.162 RESID 126 (P): ----- -0.247 ----- -0.150 0.203 ----- RESID 127 (K): -0.249 -0.549 -0.636 1.871 0.362 -0.170 RESID 128 (F): -9.474 0.157 -2.358 -2.530 -1.984 -1.207 RESID 129 (L): -0.407 1.203 -1.345 -3.118 2.602 -0.331 RESID 130 (R): 0.951 0.309 2.897 -1.329 2.267 -1.408 RESID 131 (C): 2.993 -0.250 2.192 -1.278 4.128 0.116 RESID 132 (N): -0.133 0.346 -0.376 -0.596 1.187 -0.768 RESID 133 (E): 2.146 -0.138 -0.160 -0.081 -1.233 0.536 RESID 134 (T): 1.314 -0.237 0.238 1.452 0.164 0.093 RESID 135 (L): 0.755 -0.456 0.453 0.558 0.222 -0.106 RESID 136 (F): 3.954 0.917 5.194 -3.808 2.793 0.124 RESID 137 (P): ----- 0.206 ----- -1.699 0.192 ----- RESID 138 (T): 1.235 0.394 -0.596 -2.676 1.557 0.310 DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 114 Average Difference: 0.812 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 130 Average Difference: 0.048 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.589 ppm Count: 108 Average Difference: -0.208 +/- 1.582 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 126 Average Difference: 0.266 +/- 1.587 ppm DATA CS_STAT_INFO CB RMS: 3.479 ppm Count: 122 Average Difference: -0.953 +/- 3.360 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 114 Average Difference: -0.032 +/- 0.579 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 111.147 -0.747 RESID 13 (G): C 173.560 173.560 172.403 1.157 RESID 13 (G): CA 45.111 45.111 45.241 -0.130 RESID 13 (G): H 8.335 8.335 8.078 0.257 RESID 14 (L): N 121.222 121.222 119.279 1.943 RESID 14 (L): HA 4.378 4.378 4.919 -0.541 RESID 14 (L): C 177.119 177.119 174.870 2.249 RESID 14 (L): CA 54.838 54.838 53.657 1.181 RESID 14 (L): CB 42.429 42.429 45.799 -3.370 RESID 14 (L): H 7.915 7.915 7.367 0.548 RESID 15 (V): N 123.222 123.222 121.416 1.806 RESID 15 (V): HA 4.335 4.335 4.492 -0.157 RESID 15 (V): C 175.602 175.602 175.320 0.282 RESID 15 (V): CA 59.375 59.375 58.634 0.741 RESID 15 (V): CB 33.197 33.197 34.052 -0.855 RESID 15 (V): H 8.297 8.297 8.526 -0.229 RESID 16 (P): HA 4.379 4.379 4.410 -0.031 RESID 16 (P): CA 62.925 62.925 64.403 -1.478 RESID 16 (P): CB 32.043 32.043 31.625 0.418 RESID 17 (R): N 122.742 122.742 118.167 4.575 RESID 17 (R): HA 4.219 4.219 4.085 0.134 RESID 17 (R): C 176.586 176.586 177.751 -1.165 RESID 17 (R): CA 55.479 55.479 58.042 -2.563 RESID 17 (R): CB 30.889 30.889 29.987 0.902 RESID 17 (R): H 8.469 8.469 7.998 0.471 RESID 18 (G): N 111.993 111.993 106.625 5.368 RESID 18 (G): C 174.453 174.453 174.063 0.390 RESID 18 (G): CA 45.670 45.670 44.718 0.952 RESID 18 (G): H 8.538 8.538 7.812 0.726 RESID 19 (S): HA 4.318 4.318 4.233 0.085 RESID 19 (S): CA 58.480 58.480 58.365 0.114 RESID 19 (S): CB 63.535 63.535 63.436 0.099 RESID 20 (H): N 120.039 120.039 125.529 -5.490 RESID 20 (H): HA 4.678 4.678 4.505 0.173 RESID 20 (H): C 174.263 174.263 174.295 -0.032 RESID 20 (H): CA 55.889 55.889 56.537 -0.648 RESID 20 (H): CB 32.027 32.027 28.035 3.992 RESID 20 (H): H 8.344 8.344 9.002 -0.658 RESID 21 (M): N 120.453 120.453 118.163 2.290 RESID 21 (M): HA 4.676 4.676 4.712 -0.036 RESID 21 (M): C 174.808 174.808 174.457 0.351 RESID 21 (M): CA 54.232 54.232 55.264 -1.032 RESID 21 (M): CB 32.377 32.377 34.582 -2.205 RESID 21 (M): H 8.587 8.587 8.265 0.322 RESID 22 (V): N 112.794 112.794 117.256 -4.462 RESID 22 (V): HA 5.297 5.297 5.007 0.290 RESID 22 (V): C 175.218 175.218 174.188 1.030 RESID 22 (V): CA 57.885 57.885 59.629 -1.744 RESID 22 (V): CB 35.895 35.895 35.403 0.492 RESID 22 (V): H 7.805 7.805 7.305 0.500 RESID 23 (R): N 117.854 117.854 120.769 -2.915 RESID 23 (R): HA 4.578 4.578 4.693 -0.115 RESID 23 (R): C 174.128 174.128 174.618 -0.490 RESID 23 (R): CA 54.192 54.192 55.145 -0.952 RESID 23 (R): CB 34.757 34.757 33.445 1.312 RESID 23 (R): H 8.430 8.430 7.932 0.498 RESID 24 (R): N 124.928 124.928 124.688 0.240 RESID 24 (R): HA 4.619 4.619 4.484 0.135 RESID 24 (R): C 176.265 176.265 175.753 0.512 RESID 24 (R): CA 57.824 57.824 56.505 1.319 RESID 24 (R): CB 29.913 29.913 28.172 1.740 RESID 24 (R): H 8.569 8.569 8.682 -0.113 RESID 25 (A): N 127.390 127.390 125.286 2.104 RESID 25 (A): HA 4.379 4.379 4.540 -0.161 RESID 25 (A): C 174.173 174.173 176.481 -2.308 RESID 25 (A): CA 51.382 51.382 50.837 0.544 RESID 25 (A): CB 23.050 23.050 20.655 2.395 RESID 25 (A): H 8.082 8.082 7.962 0.120 RESID 26 (R): N 116.820 116.820 118.415 -1.595 RESID 26 (R): HA 4.692 4.692 4.492 0.200 RESID 26 (R): C 177.847 177.847 174.934 2.913 RESID 26 (R): CA 55.271 55.271 56.093 -0.822 RESID 26 (R): CB 31.215 31.215 31.724 -0.509 RESID 26 (R): H 8.133 8.133 8.463 -0.330 RESID 27 (C): N 126.567 126.567 119.143 7.424 RESID 27 (C): HA 5.732 5.732 5.403 0.329 RESID 27 (C): C 175.288 175.288 174.047 1.241 RESID 27 (C): CA 51.785 51.785 57.514 -5.729 RESID 27 (C): CB 38.246 38.246 29.895 8.351 RESID 27 (C): H 9.709 9.709 8.511 1.198 RESID 28 (Y): N 120.309 120.309 121.002 -0.693 RESID 28 (Y): HA 5.079 5.079 5.063 0.016 RESID 28 (Y): CA 54.951 54.951 54.575 0.376 RESID 28 (Y): CB 39.807 39.807 39.014 0.793 RESID 28 (Y): H 8.870 8.870 9.036 -0.166 RESID 29 (P): HA 4.836 4.836 4.737 0.099 RESID 29 (P): CA 61.773 61.773 62.929 -1.156 RESID 29 (P): CB 31.173 31.173 31.844 -0.671 RESID 30 (T): N 115.177 115.177 119.179 -4.002 RESID 30 (T): HA 4.253 4.253 4.314 -0.061 RESID 30 (T): C 173.688 173.688 175.445 -1.757 RESID 30 (T): CA 61.324 61.324 63.491 -2.167 RESID 30 (T): CB 70.191 70.191 69.244 0.947 RESID 30 (T): H 7.978 7.978 8.658 -0.680 RESID 31 (S): N 116.822 116.822 114.325 2.497 RESID 31 (S): HA 4.702 4.702 4.746 -0.044 RESID 31 (S): C 175.079 175.079 174.339 0.740 RESID 31 (S): CA 57.057 57.057 56.626 0.431 RESID 31 (S): CB 66.020 66.020 64.954 1.066 RESID 31 (S): H 8.451 8.451 8.071 0.380 RESID 32 (N): N 118.803 118.803 119.415 -0.612 RESID 32 (N): HA 4.385 4.385 4.485 -0.100 RESID 32 (N): C 175.705 175.705 176.305 -0.600 RESID 32 (N): CA 55.564 55.564 55.573 -0.009 RESID 32 (N): CB 37.637 37.637 38.551 -0.914 RESID 32 (N): H 8.802 8.802 8.812 -0.010 RESID 33 (A): N 118.571 118.571 120.132 -1.561 RESID 33 (A): HA 4.262 4.262 4.419 -0.157 RESID 33 (A): C 179.229 179.229 177.079 2.150 RESID 33 (A): CA 53.087 53.087 53.512 -0.425 RESID 33 (A): CB 19.563 19.563 19.578 -0.015 RESID 33 (A): H 8.004 8.004 7.830 0.174 RESID 34 (T): N 106.312 106.312 111.134 -4.822 RESID 34 (T): HA 4.581 4.581 4.275 0.306 RESID 34 (T): C 175.334 175.334 173.136 2.198 RESID 34 (T): CA 60.586 60.586 61.427 -0.841 RESID 34 (T): CB 70.195 70.195 69.918 0.277 RESID 34 (T): H 7.551 7.551 7.419 0.132 RESID 35 (N): N 122.599 122.599 124.852 -2.253 RESID 35 (N): HA 4.528 4.528 4.490 0.038 RESID 35 (N): C 174.221 174.221 174.169 0.052 RESID 35 (N): CA 52.790 52.790 54.473 -1.683 RESID 35 (N): CB 36.768 36.768 39.563 -2.795 RESID 35 (N): H 7.897 7.897 8.458 -0.561 RESID 36 (T): N 107.151 107.151 115.174 -8.023 RESID 36 (T): HA 4.979 4.979 4.535 0.444 RESID 36 (T): C 173.651 173.651 172.962 0.689 RESID 36 (T): CA 59.011 59.011 61.065 -2.054 RESID 36 (T): CB 72.745 72.745 70.293 2.452 RESID 36 (T): H 7.490 7.490 8.439 -0.949 RESID 37 (C): N 118.809 118.809 126.896 -8.087 RESID 37 (C): HA 4.095 4.095 4.892 -0.797 RESID 37 (C): C 173.688 173.688 174.344 -0.656 RESID 37 (C): CA 55.634 55.634 57.425 -1.791 RESID 37 (C): CB 45.854 45.854 27.101 18.753 RESID 37 (C): H 8.632 8.632 8.322 0.310 RESID 38 (F): N 128.190 128.190 127.223 0.967 RESID 38 (F): HA 4.275 4.275 4.235 0.040 RESID 38 (F): C 176.261 176.261 175.547 0.714 RESID 38 (F): CA 59.067 59.067 58.377 0.690 RESID 38 (F): CB 36.576 36.576 36.901 -0.325 RESID 38 (F): H 9.018 9.018 9.499 -0.481 RESID 39 (G): N 104.504 104.504 103.886 0.618 RESID 39 (G): C 174.173 174.173 174.560 -0.387 RESID 39 (G): CA 45.112 45.112 45.041 0.071 RESID 39 (G): H 8.566 8.566 8.402 0.164 RESID 40 (S): N 116.201 116.201 119.874 -3.673 RESID 40 (S): HA 4.529 4.529 4.543 -0.014 RESID 40 (S): C 173.873 173.873 174.364 -0.491 RESID 40 (S): CA 57.436 57.436 57.668 -0.232 RESID 40 (S): CB 63.718 63.718 62.891 0.827 RESID 40 (S): H 7.533 7.533 8.159 -0.626 RESID 41 (K): N 127.456 127.456 127.234 0.222 RESID 41 (K): HA 4.056 4.056 4.173 -0.117 RESID 41 (K): C 176.632 176.632 176.396 0.236 RESID 41 (K): CA 56.409 56.409 57.156 -0.747 RESID 41 (K): CB 32.169 32.169 32.376 -0.207 RESID 41 (K): H 8.768 8.768 8.172 0.596 RESID 42 (L): N 128.016 128.016 126.677 1.339 RESID 42 (L): HA 4.120 4.120 4.198 -0.078 RESID 42 (L): CA 52.010 52.010 51.646 0.364 RESID 42 (L): CB 40.680 40.680 40.467 0.213 RESID 42 (L): H 8.304 8.304 8.363 -0.059 RESID 43 (P): HA 4.453 4.453 4.177 0.276 RESID 43 (P): CA 62.807 62.807 63.720 -0.913 RESID 43 (P): CB 29.625 29.625 31.696 -2.071 RESID 44 (Y): N 116.871 116.871 114.280 2.591 RESID 44 (Y): HA 4.689 4.689 4.799 -0.110 RESID 44 (Y): C 175.239 175.239 175.321 -0.082 RESID 44 (Y): CA 53.718 53.718 54.894 -1.176 RESID 44 (Y): CB 38.637 38.637 39.888 -1.251 RESID 44 (Y): H 6.311 6.311 6.846 -0.535 RESID 45 (E): N 118.221 118.221 120.937 -2.716 RESID 45 (E): HA 4.138 4.138 4.540 -0.402 RESID 45 (E): C 176.282 176.282 175.240 1.042 RESID 45 (E): CA 57.502 57.502 56.086 1.416 RESID 45 (E): CB 31.105 31.105 30.271 0.834 RESID 45 (E): H 8.591 8.591 8.834 -0.243 RESID 46 (L): N 119.826 119.826 118.785 1.041 RESID 46 (L): HA 4.974 4.974 5.212 -0.238 RESID 46 (L): C 175.420 175.420 176.324 -0.904 RESID 46 (L): CA 53.202 53.202 53.273 -0.071 RESID 46 (L): CB 43.587 43.587 45.389 -1.802 RESID 46 (L): H 8.176 8.176 7.574 0.602 RESID 47 (S): N 111.561 111.561 112.899 -1.338 RESID 47 (S): HA 5.020 5.020 4.524 0.496 RESID 47 (S): C 173.833 173.833 172.202 1.631 RESID 47 (S): CA 53.006 53.006 56.752 -3.746 RESID 47 (S): CB 64.691 64.691 64.753 -0.062 RESID 47 (S): H 7.924 7.924 8.510 -0.586 RESID 48 (S): N 111.459 111.459 120.110 -8.651 RESID 48 (S): HA 4.841 4.841 4.948 -0.107 RESID 48 (S): C 175.602 175.602 175.022 0.580 RESID 48 (S): CA 57.388 57.388 57.262 0.126 RESID 48 (S): CB 66.333 66.333 64.461 1.872 RESID 48 (S): H 8.628 8.628 8.554 0.074 RESID 49 (L): N 128.995 128.995 128.290 0.705 RESID 49 (L): HA 4.383 4.383 4.293 0.090 RESID 49 (L): C 179.571 179.571 178.599 0.972 RESID 49 (L): CA 56.032 56.032 57.141 -1.109 RESID 49 (L): CB 41.904 41.904 41.988 -0.084 RESID 49 (L): H 9.519 9.519 9.015 0.504 RESID 50 (D): N 115.013 115.013 119.107 -4.094 RESID 50 (D): HA 4.168 4.168 4.286 -0.118 RESID 50 (D): C 176.486 176.486 177.308 -0.822 RESID 50 (D): CA 58.352 58.352 56.743 1.609 RESID 50 (D): CB 41.259 41.259 40.828 0.431 RESID 50 (D): H 8.191 8.191 8.503 -0.312 RESID 51 (L): N 118.298 118.298 117.763 0.535 RESID 51 (L): HA 4.329 4.329 4.139 0.190 RESID 51 (L): C 175.556 175.556 177.724 -2.168 RESID 51 (L): CA 54.483 54.483 56.708 -2.225 RESID 51 (L): CB 39.219 39.219 42.557 -3.338 RESID 51 (L): H 8.732 8.732 7.703 1.029 RESID 52 (T): N 106.427 106.427 107.878 -1.451 RESID 52 (T): HA 2.784 2.784 4.255 -1.471 RESID 52 (T): C 172.812 172.812 173.853 -1.041 RESID 52 (T): CA 58.759 58.759 61.600 -2.841 RESID 52 (T): CB 71.985 71.985 70.397 1.588 RESID 52 (T): H 7.574 7.574 7.856 -0.282 RESID 53 (D): HA 4.398 4.398 4.182 0.216 RESID 53 (D): CA 52.757 52.757 55.054 -2.297 RESID 53 (D): CB 40.737 40.737 39.568 1.169 RESID 54 (F): N 117.929 117.929 117.802 0.127 RESID 54 (F): HA 4.498 4.498 4.590 -0.092 RESID 54 (F): C 176.169 176.169 176.247 -0.078 RESID 54 (F): CA 57.477 57.477 56.598 0.879 RESID 54 (F): CB 39.270 39.270 40.392 -1.122 RESID 54 (F): H 7.575 7.575 7.543 0.032 RESID 55 (H): N 115.333 115.333 116.731 -1.398 RESID 55 (H): HA 4.585 4.585 4.774 -0.189 RESID 55 (H): C 175.080 175.080 174.615 0.465 RESID 55 (H): CA 56.439 56.439 56.640 -0.201 RESID 55 (H): CB 31.104 31.104 31.632 -0.528 RESID 55 (H): H 9.230 9.230 8.631 0.599 RESID 56 (T): N 106.891 106.891 112.456 -5.565 RESID 56 (T): HA 4.528 4.528 4.304 0.224 RESID 56 (T): C 173.696 173.696 173.962 -0.266 RESID 56 (T): CA 58.725 58.725 61.195 -2.470 RESID 56 (T): CB 72.851 72.851 69.882 2.969 RESID 56 (T): H 7.343 7.343 7.810 -0.467 RESID 57 (E): N 121.798 121.798 126.055 -4.257 RESID 57 (E): HA 3.611 3.611 3.784 -0.173 RESID 57 (E): C 178.417 178.417 178.048 0.369 RESID 57 (E): CA 59.380 59.380 60.331 -0.951 RESID 57 (E): CB 29.873 29.873 29.562 0.310 RESID 57 (E): H 8.841 8.841 8.689 0.152 RESID 58 (K): N 121.091 121.091 117.946 3.145 RESID 58 (K): HA 3.903 3.903 3.876 0.027 RESID 58 (K): C 177.745 177.745 178.578 -0.833 RESID 58 (K): CA 59.470 59.470 59.260 0.210 RESID 58 (K): CB 32.130 32.130 31.723 0.407 RESID 58 (K): H 8.307 8.307 7.577 0.730 RESID 59 (E): N 117.790 117.790 119.544 -1.754 RESID 59 (E): HA 3.852 3.852 3.965 -0.113 RESID 59 (E): C 178.051 178.051 178.337 -0.286 RESID 59 (E): CA 59.094 59.094 58.724 0.370 RESID 59 (E): CB 30.468 30.468 29.021 1.447 RESID 59 (E): H 7.537 7.537 7.814 -0.278 RESID 60 (L): N 118.763 118.763 120.614 -1.851 RESID 60 (L): HA 3.211 3.211 3.172 0.039 RESID 60 (L): C 178.070 178.070 178.191 -0.121 RESID 60 (L): CA 59.007 59.007 57.420 1.587 RESID 60 (L): CB 42.750 42.750 41.918 0.832 RESID 60 (L): H 7.321 7.321 7.045 0.276 RESID 61 (N): N 116.987 116.987 117.538 -0.551 RESID 61 (N): HA 4.127 4.127 4.281 -0.154 RESID 61 (N): C 177.689 177.689 177.611 0.078 RESID 61 (N): CA 57.310 57.310 56.758 0.552 RESID 61 (N): CB 39.288 39.288 38.272 1.016 RESID 61 (N): H 8.335 8.335 8.463 -0.128 RESID 62 (D): N 120.935 120.935 119.054 1.881 RESID 62 (D): HA 4.306 4.306 4.478 -0.172 RESID 62 (D): C 178.868 178.868 178.407 0.461 RESID 62 (D): CA 57.510 57.510 56.736 0.774 RESID 62 (D): CB 39.596 39.596 40.616 -1.020 RESID 62 (D): H 8.376 8.376 8.165 0.211 RESID 63 (K): N 119.626 119.626 121.644 -2.018 RESID 63 (K): HA 4.168 4.168 4.153 0.015 RESID 63 (K): C 179.458 179.458 178.975 0.483 RESID 63 (K): CA 55.698 55.698 59.009 -3.311 RESID 63 (K): CB 31.082 31.082 32.211 -1.129 RESID 63 (K): H 7.748 7.748 7.652 0.096 RESID 64 (L): N 120.255 120.255 119.123 1.132 RESID 64 (L): HA 3.688 3.688 4.076 -0.388 RESID 64 (L): C 178.732 178.732 178.499 0.233 RESID 64 (L): CA 57.722 57.722 58.250 -0.528 RESID 64 (L): CB 41.236 41.236 40.958 0.278 RESID 64 (L): H 8.221 8.221 8.335 -0.114 RESID 65 (N): N 113.630 113.630 117.795 -4.165 RESID 65 (N): HA 4.580 4.580 4.478 0.102 RESID 65 (N): C 178.394 178.394 177.607 0.787 RESID 65 (N): CA 55.628 55.628 56.638 -1.010 RESID 65 (N): CB 38.269 38.269 37.964 0.305 RESID 65 (N): H 7.482 7.482 7.956 -0.474 RESID 66 (D): N 120.683 120.683 119.597 1.086 RESID 66 (D): HA 4.482 4.482 4.405 0.077 RESID 66 (D): C 179.095 179.095 178.830 0.265 RESID 66 (D): CA 56.623 56.623 57.769 -1.145 RESID 66 (D): CB 39.883 39.883 41.180 -1.297 RESID 66 (D): H 7.834 7.834 8.414 -0.580 RESID 67 (Y): N 116.512 116.512 119.713 -3.201 RESID 67 (Y): HA 3.984 3.984 4.183 -0.199 RESID 67 (Y): C 176.554 176.554 177.375 -0.821 RESID 67 (Y): CA 62.142 62.142 60.118 2.024 RESID 67 (Y): CB 37.436 37.436 38.074 -0.638 RESID 67 (Y): H 8.132 8.132 7.518 0.614 RESID 68 (Y): N 118.786 118.786 120.127 -1.341 RESID 68 (Y): HA 3.632 3.632 3.034 0.598 RESID 68 (Y): C 177.915 177.915 177.569 0.346 RESID 68 (Y): CA 61.395 61.395 61.551 -0.156 RESID 68 (Y): CB 37.345 37.345 37.011 0.334 RESID 68 (Y): H 7.558 7.558 8.316 -0.758 RESID 69 (A): N 120.715 120.715 121.919 -1.204 RESID 69 (A): HA 3.935 3.935 3.824 0.111 RESID 69 (A): C 179.390 179.390 178.948 0.442 RESID 69 (A): CA 54.015 54.015 54.554 -0.539 RESID 69 (A): CB 18.529 18.529 18.022 0.507 RESID 69 (A): H 7.453 7.453 7.629 -0.176 RESID 70 (L): N 117.212 117.212 118.964 -1.752 RESID 70 (L): HA 3.765 3.765 3.836 -0.071 RESID 70 (L): C 177.280 177.280 178.067 -0.787 RESID 70 (L): CA 56.634 56.634 56.944 -0.310 RESID 70 (L): CB 41.045 41.045 41.646 -0.601 RESID 70 (L): H 7.764 7.764 7.970 -0.206 RESID 71 (K): N 118.756 118.756 118.571 0.185 RESID 71 (K): HA 3.039 3.039 3.237 -0.198 RESID 71 (K): C 177.121 177.121 177.865 -0.744 RESID 71 (K): CA 58.865 58.865 58.691 0.174 RESID 71 (K): CB 31.247 31.247 31.136 0.111 RESID 71 (K): H 7.001 7.001 7.843 -0.842 RESID 72 (H): N 113.331 113.331 117.836 -4.505 RESID 72 (H): HA 4.304 4.304 4.296 0.008 RESID 72 (H): C 174.232 174.232 176.020 -1.788 RESID 72 (H): CA 57.245 57.245 58.797 -1.552 RESID 72 (H): CB 30.221 30.221 30.055 0.166 RESID 72 (H): H 6.973 6.973 7.649 -0.676 RESID 73 (V): N 121.486 121.486 120.228 1.258 RESID 73 (V): HA 4.531 4.531 4.459 0.072 RESID 73 (V): CA 59.159 59.159 58.601 0.558 RESID 73 (V): CB 30.604 30.604 32.082 -1.478 RESID 73 (V): H 7.821 7.821 7.919 -0.098 RESID 74 (P): HA 4.070 4.070 4.573 -0.503 RESID 74 (P): CA 66.637 66.637 65.093 1.544 RESID 74 (P): CB 32.212 32.212 32.094 0.118 RESID 75 (K): N 116.832 116.832 118.280 -1.448 RESID 75 (K): HA 4.099 4.099 4.145 -0.046 RESID 75 (K): C 180.048 180.048 177.170 2.878 RESID 75 (K): CA 59.398 59.398 58.816 0.582 RESID 75 (K): CB 31.296 31.296 31.586 -0.290 RESID 75 (K): H 9.234 9.234 8.569 0.665 RESID 76 (C): N 116.333 116.333 117.591 -1.258 RESID 76 (C): HA 4.320 4.320 4.804 -0.484 RESID 76 (C): C 175.012 175.012 175.670 -0.658 RESID 76 (C): CA 58.297 58.297 60.401 -2.104 RESID 76 (C): CB 38.803 38.803 28.707 10.096 RESID 76 (C): H 7.496 7.496 7.877 -0.381 RESID 77 (W): N 119.987 119.987 123.638 -3.651 RESID 77 (W): HA 4.452 4.452 4.352 0.100 RESID 77 (W): C 177.462 177.462 177.555 -0.093 RESID 77 (W): CA 58.821 58.821 60.005 -1.184 RESID 77 (W): CB 30.425 30.425 29.501 0.924 RESID 77 (W): H 8.254 8.254 8.812 -0.558 RESID 78 (A): N 116.093 116.093 119.829 -3.736 RESID 78 (A): HA 3.736 3.736 3.535 0.201 RESID 78 (A): C 178.845 178.845 178.605 0.240 RESID 78 (A): CA 54.188 54.188 53.871 0.317 RESID 78 (A): CB 18.323 18.323 17.717 0.606 RESID 78 (A): H 7.968 7.968 7.738 0.230 RESID 79 (A): N 116.351 116.351 120.263 -3.912 RESID 79 (A): HA 4.147 4.147 4.202 -0.055 RESID 79 (A): C 178.414 178.414 178.201 0.213 RESID 79 (A): CA 53.243 53.243 54.038 -0.795 RESID 79 (A): CB 19.832 19.832 19.204 0.628 RESID 79 (A): H 6.929 6.929 7.202 -0.273 RESID 80 (I): N 115.150 115.150 117.915 -2.765 RESID 80 (I): HA 4.218 4.218 4.236 -0.018 RESID 80 (I): C 176.350 176.350 176.523 -0.173 RESID 80 (I): CA 62.069 62.069 60.401 1.668 RESID 80 (I): CB 39.375 39.375 37.944 1.431 RESID 80 (I): H 8.695 8.695 7.564 1.131 RESID 81 (Q): N 122.564 122.564 121.533 1.031 RESID 81 (Q): HA 3.332 3.332 4.076 -0.744 RESID 81 (Q): C 173.470 173.470 175.460 -1.990 RESID 81 (Q): CA 61.829 61.829 61.546 0.283 RESID 81 (Q): CB 25.973 25.973 26.989 -1.016 RESID 81 (Q): H 7.315 7.315 7.471 -0.156 RESID 82 (P): HA 4.076 4.076 4.324 -0.248 RESID 82 (P): CA 65.894 65.894 64.787 1.107 RESID 82 (P): CB 30.481 30.481 31.615 -1.134 RESID 83 (F): N 119.137 119.137 118.618 0.519 RESID 83 (F): HA 4.289 4.289 4.446 -0.157 RESID 83 (F): C 175.919 175.919 176.307 -0.388 RESID 83 (F): CA 59.712 59.712 56.680 3.032 RESID 83 (F): CB 39.329 39.329 39.158 0.171 RESID 83 (F): H 6.892 6.892 7.762 -0.870 RESID 84 (L): N 116.693 116.693 120.335 -3.642 RESID 84 (L): HA 3.611 3.611 3.698 -0.087 RESID 84 (L): C 180.297 180.297 178.141 2.156 RESID 84 (L): CA 57.952 57.952 58.393 -0.441 RESID 84 (L): CB 41.645 41.645 40.832 0.813 RESID 84 (L): H 8.589 8.589 8.091 0.498 RESID 85 (C): N 115.085 115.085 114.981 0.104 RESID 85 (C): HA 4.127 4.127 4.169 -0.042 RESID 85 (C): C 175.556 175.556 176.680 -1.124 RESID 85 (C): CA 57.678 57.678 61.939 -4.261 RESID 85 (C): CB 39.396 39.396 26.625 12.771 RESID 85 (C): H 8.001 8.001 7.575 0.426 RESID 86 (A): N 121.743 121.743 120.171 1.572 RESID 86 (A): HA 3.922 3.922 4.258 -0.336 RESID 86 (A): C 177.745 177.745 177.307 0.438 RESID 86 (A): CA 54.306 54.306 53.497 0.809 RESID 86 (A): CB 18.778 18.778 18.129 0.649 RESID 86 (A): H 7.671 7.671 8.073 -0.402 RESID 87 (V): N 115.667 115.667 115.617 0.050 RESID 87 (V): HA 3.735 3.735 3.357 0.378 RESID 87 (V): C 175.806 175.806 176.066 -0.260 RESID 87 (V): CA 64.622 64.622 64.209 0.413 RESID 87 (V): CB 32.936 32.936 31.682 1.254 RESID 87 (V): H 7.460 7.460 7.077 0.383 RESID 88 (F): N 115.306 115.306 113.405 1.901 RESID 88 (F): HA 4.048 4.048 4.590 -0.542 RESID 88 (F): C 176.192 176.192 174.828 1.364 RESID 88 (F): CA 60.420 60.420 58.572 1.848 RESID 88 (F): CB 40.182 40.182 39.893 0.289 RESID 88 (F): H 8.930 8.930 7.391 1.539 RESID 89 (K): N 115.470 115.470 119.161 -3.691 RESID 89 (K): HA 4.816 4.816 4.874 -0.058 RESID 89 (K): C 184.176 184.176 174.280 9.896 RESID 89 (K): CA 53.428 53.428 52.958 0.470 RESID 89 (K): CB 33.274 33.274 31.696 1.578 RESID 89 (K): H 7.802 7.802 7.724 0.078 RESID 90 (P): HA 4.250 4.250 4.235 0.015 RESID 90 (P): CA 62.682 62.682 62.293 0.389 RESID 90 (P): CB 32.358 32.358 32.429 -0.071 RESID 91 (K): N 122.391 122.391 119.467 2.924 RESID 91 (K): HA 3.039 3.039 3.233 -0.194 RESID 91 (K): C 173.356 173.356 175.203 -1.847 RESID 91 (K): CA 58.027 58.027 55.242 2.785 RESID 91 (K): CB 31.285 31.285 32.426 -1.141 RESID 91 (K): H 8.537 8.537 8.063 0.474 RESID 92 (C): N 127.562 127.562 127.047 0.515 RESID 92 (C): HA 5.391 5.391 5.035 0.356 RESID 92 (C): C 171.655 171.655 173.337 -1.682 RESID 92 (C): CA 53.804 53.804 56.623 -2.819 RESID 92 (C): CB 41.219 41.219 28.739 12.480 RESID 92 (C): H 7.037 7.037 8.447 -1.410 RESID 93 (E): N 124.483 124.483 125.722 -1.239 RESID 93 (E): HA 4.492 4.492 4.622 -0.130 RESID 93 (E): C 173.371 173.371 174.218 -0.847 RESID 93 (E): CA 54.874 54.874 55.546 -0.672 RESID 93 (E): CB 34.630 34.630 32.287 2.343 RESID 93 (E): H 9.401 9.401 8.608 0.793 RESID 94 (K): N 122.694 122.694 120.723 1.971 RESID 94 (K): HA 4.581 4.581 4.767 -0.186 RESID 94 (K): C 176.509 176.509 176.362 0.147 RESID 94 (K): CA 55.856 55.856 55.423 0.433 RESID 94 (K): CB 31.809 31.809 33.210 -1.401 RESID 94 (K): H 8.526 8.526 8.501 0.025 RESID 95 (I): N 128.382 128.382 126.544 1.838 RESID 95 (I): HA 4.049 4.049 4.147 -0.098 RESID 95 (I): C 176.337 176.337 176.336 0.001 RESID 95 (I): CA 60.847 60.847 60.530 0.317 RESID 95 (I): CB 39.625 39.625 38.089 1.536 RESID 95 (I): H 9.001 9.001 8.527 0.474 RESID 96 (N): N 127.596 127.596 127.615 -0.019 RESID 96 (N): HA 4.212 4.212 4.389 -0.177 RESID 96 (N): C 175.496 175.496 175.138 0.358 RESID 96 (N): CA 53.970 53.970 53.587 0.383 RESID 96 (N): CB 37.238 37.238 38.025 -0.787 RESID 96 (N): H 9.474 9.474 9.367 0.107 RESID 97 (G): N 101.656 101.656 102.948 -1.292 RESID 97 (G): C 173.651 173.651 173.597 0.054 RESID 97 (G): CA 45.167 45.167 44.883 0.284 RESID 97 (G): H 8.476 8.476 8.113 0.363 RESID 98 (E): N 120.042 120.042 120.818 -0.776 RESID 98 (E): HA 4.587 4.587 4.494 0.093 RESID 98 (E): C 174.422 174.422 174.980 -0.558 RESID 98 (E): CA 54.294 54.294 54.460 -0.166 RESID 98 (E): CB 32.934 32.934 31.837 1.097 RESID 98 (E): H 7.591 7.591 7.744 -0.153 RESID 99 (D): N 126.603 126.603 127.499 -0.896 RESID 99 (D): HA 4.340 4.340 4.576 -0.236 RESID 99 (D): C 176.214 176.214 175.709 0.505 RESID 99 (D): CA 55.408 55.408 55.689 -0.281 RESID 99 (D): CB 41.629 41.629 40.092 1.537 RESID 99 (D): H 8.489 8.489 8.758 -0.269 RESID 100 (M): N 121.977 121.977 122.043 -0.066 RESID 100 (M): HA 4.911 4.911 5.389 -0.478 RESID 100 (M): C 172.900 172.900 174.592 -1.692 RESID 100 (M): CA 53.649 53.649 53.848 -0.199 RESID 100 (M): CB 35.529 35.529 37.006 -1.477 RESID 100 (M): H 8.853 8.853 8.766 0.087 RESID 101 (V): N 119.963 119.963 113.991 5.972 RESID 101 (V): HA 4.814 4.814 4.572 0.242 RESID 101 (V): C 172.991 172.991 173.533 -0.542 RESID 101 (V): CA 58.203 58.203 59.473 -1.270 RESID 101 (V): CB 34.629 34.629 34.631 -0.002 RESID 101 (V): H 8.964 8.964 8.423 0.541 RESID 102 (Y): N 125.849 125.849 122.334 3.515 RESID 102 (Y): HA 4.444 4.444 4.929 -0.485 RESID 102 (Y): C 176.464 176.464 176.248 0.216 RESID 102 (Y): CA 57.549 57.549 57.306 0.243 RESID 102 (Y): CB 38.274 38.274 40.341 -2.067 RESID 102 (Y): H 8.137 8.137 8.484 -0.347 RESID 103 (L): N 123.151 123.151 121.690 1.461 RESID 103 (L): HA 4.683 4.683 4.923 -0.240 RESID 103 (L): CA 52.426 52.426 51.495 0.931 RESID 103 (L): CB 42.038 42.038 41.227 0.811 RESID 103 (L): H 8.308 8.308 8.134 0.174 RESID 104 (P): HA 4.678 4.678 4.669 0.009 RESID 104 (P): CA 61.704 61.704 62.570 -0.866 RESID 104 (P): CB 32.020 32.020 32.821 -0.800 RESID 105 (S): N 113.955 113.955 113.650 0.305 RESID 105 (S): HA 4.632 4.632 4.818 -0.186 RESID 105 (S): C 175.473 175.473 175.459 0.014 RESID 105 (S): CA 56.324 56.324 56.901 -0.577 RESID 105 (S): CB 65.193 65.193 65.176 0.017 RESID 105 (S): H 7.668 7.668 8.197 -0.529 RESID 106 (Y): N 122.582 122.582 121.479 1.103 RESID 106 (Y): HA 3.724 3.724 4.122 -0.398 RESID 106 (Y): C 178.116 178.116 177.320 0.796 RESID 106 (Y): CA 62.057 62.057 60.342 1.715 RESID 106 (Y): CB 37.925 37.925 37.238 0.687 RESID 106 (Y): H 8.492 8.492 9.079 -0.587 RESID 107 (E): N 118.362 118.362 119.210 -0.848 RESID 107 (E): HA 3.846 3.846 3.514 0.332 RESID 107 (E): C 177.421 177.421 178.595 -1.174 RESID 107 (E): CA 58.867 58.867 59.182 -0.315 RESID 107 (E): CB 28.969 28.969 28.561 0.408 RESID 107 (E): H 8.503 8.503 7.895 0.608 RESID 108 (M): N 116.221 116.221 117.431 -1.210 RESID 108 (M): HA 3.708 3.708 3.905 -0.197 RESID 108 (M): C 176.804 176.804 177.486 -0.682 RESID 108 (M): CA 58.648 58.648 58.141 0.507 RESID 108 (M): CB 33.058 33.058 31.441 1.617 RESID 108 (M): H 7.409 7.409 7.739 -0.330 RESID 109 (C): N 114.131 114.131 116.413 -2.282 RESID 109 (C): HA 3.857 3.857 3.298 0.559 RESID 109 (C): C 178.047 178.047 176.581 1.466 RESID 109 (C): CA 58.737 58.737 59.310 -0.573 RESID 109 (C): CB 35.006 35.006 26.610 8.396 RESID 109 (C): H 6.817 6.817 7.515 -0.698 RESID 110 (R): N 124.629 124.629 120.910 3.719 RESID 110 (R): HA 3.376 3.376 3.992 -0.616 RESID 110 (R): C 179.435 179.435 178.357 1.078 RESID 110 (R): CA 59.641 59.641 59.211 0.430 RESID 110 (R): CB 29.273 29.273 29.568 -0.295 RESID 110 (R): H 8.885 8.885 7.581 1.304 RESID 111 (I): N 113.379 113.379 115.362 -1.983 RESID 111 (I): HA 3.796 3.796 3.828 -0.032 RESID 111 (I): C 175.624 175.624 177.107 -1.483 RESID 111 (I): CA 63.811 63.811 62.848 0.963 RESID 111 (I): CB 38.229 38.229 36.334 1.895 RESID 111 (I): H 7.422 7.422 7.756 -0.334 RESID 112 (T): N 109.403 109.403 108.651 0.752 RESID 112 (T): HA 3.889 3.889 4.379 -0.490 RESID 112 (T): C 175.798 175.798 176.079 -0.281 RESID 112 (T): CA 62.856 62.856 64.400 -1.544 RESID 112 (T): CB 70.168 70.168 70.478 -0.310 RESID 112 (T): H 7.574 7.574 7.272 0.302 RESID 113 (M): N 119.638 119.638 120.742 -1.104 RESID 113 (M): HA 3.541 3.541 4.591 -1.050 RESID 113 (M): C 177.174 177.174 177.676 -0.502 RESID 113 (M): CA 60.235 60.235 58.459 1.776 RESID 113 (M): CB 32.338 32.338 32.371 -0.033 RESID 113 (M): H 7.152 7.152 7.329 -0.177 RESID 114 (E): N 117.224 117.224 120.991 -3.767 RESID 114 (E): HA 4.114 4.114 4.070 0.044 RESID 114 (E): CA 60.422 60.422 60.633 -0.211 RESID 114 (E): CB 26.103 26.103 28.205 -2.102 RESID 114 (E): H 8.580 8.580 8.685 -0.105 RESID 115 (P): HA 4.304 4.304 4.399 -0.095 RESID 115 (P): CA 65.128 65.128 64.292 0.836 RESID 115 (P): CB 31.141 31.141 31.941 -0.800 RESID 116 (C): N 111.879 111.879 120.895 -9.016 RESID 116 (C): HA 4.679 4.679 4.862 -0.183 RESID 116 (C): C 174.808 174.808 176.094 -1.286 RESID 116 (C): CA 54.060 54.060 58.041 -3.981 RESID 116 (C): CB 42.879 42.879 25.219 17.660 RESID 116 (C): H 7.208 7.208 8.044 -0.836 RESID 117 (R): N 123.750 123.750 124.171 -0.421 RESID 117 (R): HA 3.161 3.161 4.242 -1.081 RESID 117 (R): C 178.210 178.210 177.644 0.566 RESID 117 (R): CA 59.743 59.743 59.978 -0.235 RESID 117 (R): CB 29.486 29.486 30.476 -0.990 RESID 117 (R): H 7.436 7.436 7.815 -0.379 RESID 118 (I): N 116.384 116.384 117.201 -0.817 RESID 118 (I): HA 4.000 4.000 4.140 -0.140 RESID 118 (I): C 176.577 176.577 177.163 -0.586 RESID 118 (I): CA 63.166 63.166 63.242 -0.076 RESID 118 (I): CB 37.781 37.781 37.164 0.617 RESID 118 (I): H 8.130 8.130 8.302 -0.172 RESID 119 (L): N 119.738 119.738 119.189 0.549 RESID 119 (L): HA 4.540 4.540 4.354 0.186 RESID 119 (L): C 178.346 178.346 177.514 0.832 RESID 119 (L): CA 54.697 54.697 53.716 0.981 RESID 119 (L): CB 42.872 42.872 40.979 1.893 RESID 119 (L): H 7.771 7.771 8.147 -0.376 RESID 120 (Y): N 121.945 121.945 119.225 2.720 RESID 120 (Y): HA 4.125 4.125 4.116 0.009 RESID 120 (Y): C 176.169 176.169 175.485 0.684 RESID 120 (Y): CA 59.682 59.682 60.520 -0.838 RESID 120 (Y): CB 37.180 37.180 37.410 -0.230 RESID 120 (Y): H 7.886 7.886 8.246 -0.360 RESID 121 (N): N 115.992 115.992 114.236 1.756 RESID 121 (N): HA 4.885 4.885 4.592 0.293 RESID 121 (N): C 175.612 175.612 174.243 1.369 RESID 121 (N): CA 52.670 52.670 52.628 0.042 RESID 121 (N): CB 38.058 38.058 40.819 -2.761 RESID 121 (N): H 8.228 8.228 7.288 0.940 RESID 122 (T): N 109.094 109.094 114.778 -5.684 RESID 122 (T): HA 4.682 4.682 3.971 0.711 RESID 122 (T): C 175.844 175.844 173.027 2.817 RESID 122 (T): CA 61.815 61.815 63.010 -1.195 RESID 122 (T): CB 72.484 72.484 68.637 3.847 RESID 122 (T): H 7.649 7.649 7.701 -0.052 RESID 123 (T): N 112.067 112.067 115.505 -3.438 RESID 123 (T): HA 4.026 4.026 4.445 -0.419 RESID 123 (T): C 175.033 175.033 173.180 1.853 RESID 123 (T): CA 63.174 63.174 61.524 1.650 RESID 123 (T): CB 68.529 68.529 68.888 -0.359 RESID 123 (T): H 8.261 8.261 7.963 0.298 RESID 124 (F): N 118.139 118.139 119.702 -1.563 RESID 124 (F): HA 4.153 4.153 4.609 -0.456 RESID 124 (F): C 175.398 175.398 174.662 0.736 RESID 124 (F): CA 59.890 59.890 57.436 2.454 RESID 124 (F): CB 39.668 39.668 39.564 0.104 RESID 124 (F): H 7.764 7.764 7.776 -0.012 RESID 125 (F): N 118.447 118.447 119.259 -0.812 RESID 125 (F): HA 4.662 4.662 5.134 -0.472 RESID 125 (F): CA 56.245 56.245 54.201 2.044 RESID 125 (F): CB 38.810 38.810 39.103 -0.293 RESID 125 (F): H 7.670 7.670 8.256 -0.586 RESID 126 (P): HA 4.398 4.398 4.347 0.051 RESID 126 (P): CA 62.432 62.432 64.699 -2.267 RESID 126 (P): CB 32.670 32.670 31.862 0.808 RESID 127 (K): N 118.753 118.753 117.106 1.647 RESID 127 (K): HA 3.580 3.580 4.173 -0.593 RESID 127 (K): C 177.977 177.977 178.029 -0.052 RESID 127 (K): CA 60.279 60.279 58.466 1.813 RESID 127 (K): CB 31.599 31.599 31.247 0.352 RESID 127 (K): H 8.565 8.565 8.719 -0.154 RESID 128 (F): N 110.638 110.638 119.125 -8.487 RESID 128 (F): HA 4.481 4.481 4.728 -0.247 RESID 128 (F): C 173.946 173.946 174.752 -0.806 RESID 128 (F): CA 57.841 57.841 58.989 -1.149 RESID 128 (F): CB 36.807 36.807 40.270 -3.463 RESID 128 (F): H 6.795 6.795 7.491 -0.696 RESID 129 (L): N 119.653 119.653 120.305 -0.652 RESID 129 (L): HA 4.710 4.710 4.092 0.618 RESID 129 (L): C 175.398 175.398 175.655 -0.257 RESID 129 (L): CA 53.169 53.169 53.162 0.007 RESID 129 (L): CB 44.901 44.901 41.781 3.120 RESID 129 (L): H 7.204 7.204 7.649 -0.445 RESID 130 (R): N 116.807 116.807 122.823 -6.016 RESID 130 (R): HA 4.328 4.328 4.100 0.228 RESID 130 (R): C 177.099 177.099 174.893 2.206 RESID 130 (R): CA 55.250 55.250 56.651 -1.401 RESID 130 (R): CB 30.355 30.355 27.681 2.674 RESID 130 (R): H 7.090 7.090 7.852 -0.762 RESID 131 (C): N 117.271 117.271 120.246 -2.975 RESID 131 (C): HA 4.588 4.588 4.775 -0.187 RESID 131 (C): C 175.022 175.022 172.559 2.463 RESID 131 (C): CA 54.449 54.449 57.030 -2.581 RESID 131 (C): CB 34.958 34.958 31.977 2.982 RESID 131 (C): H 8.210 8.210 8.001 0.209 RESID 132 (N): N 120.232 120.232 119.686 0.546 RESID 132 (N): HA 4.811 4.811 4.840 -0.029 RESID 132 (N): C 175.080 175.080 174.815 0.265 RESID 132 (N): CA 53.188 53.188 52.993 0.195 RESID 132 (N): CB 40.003 40.003 38.997 1.006 RESID 132 (N): H 7.801 7.801 8.500 -0.699 RESID 133 (E): N 123.435 123.435 124.300 -0.865 RESID 133 (E): HA 4.225 4.225 4.444 -0.219 RESID 133 (E): C 176.447 176.447 178.203 -1.756 RESID 133 (E): CA 57.928 57.928 58.493 -0.565 RESID 133 (E): CB 29.822 29.822 30.334 -0.512 RESID 133 (E): H 9.086 9.086 8.728 0.358 RESID 134 (T): N 113.403 113.403 113.322 0.081 RESID 134 (T): HA 3.964 3.964 4.347 -0.383 RESID 134 (T): C 174.853 174.853 175.617 -0.764 RESID 134 (T): CA 63.694 63.694 64.445 -0.751 RESID 134 (T): CB 68.841 68.841 68.403 0.438 RESID 134 (T): H 8.067 8.067 8.388 -0.321 RESID 135 (L): N 121.377 121.377 120.505 0.872 RESID 135 (L): HA 3.964 3.964 4.279 -0.315 RESID 135 (L): C 176.215 176.215 176.854 -0.639 RESID 135 (L): CA 55.656 55.656 55.513 0.143 RESID 135 (L): CB 42.291 42.291 42.471 -0.180 RESID 135 (L): H 7.448 7.448 7.656 -0.208 RESID 136 (F): N 117.704 117.704 116.105 1.599 RESID 136 (F): HA 5.202 5.202 4.313 0.889 RESID 136 (F): C 179.412 179.412 175.072 4.340 RESID 136 (F): CA 53.495 53.495 57.540 -4.045 RESID 136 (F): CB 39.248 39.248 36.999 2.249 RESID 136 (F): H 7.542 7.542 7.833 -0.291 RESID 137 (P): HA 4.528 4.528 4.356 0.172 RESID 137 (P): CA 62.949 62.949 64.376 -1.427 RESID 137 (P): CB 32.242 32.242 32.460 -0.218 RESID 138 (T): N 114.025 114.025 109.105 4.920 RESID 138 (T): HA 4.324 4.324 4.125 0.199 RESID 138 (T): C 174.175 174.175 174.275 -0.100 RESID 138 (T): CA 61.863 61.863 62.214 -0.351 RESID 138 (T): CB 69.742 69.742 69.074 0.668 RESID 138 (T): H 8.452 8.452 7.841 0.611 N HA C CA CB H RESID 14 (L): 1.943 -0.541 2.249 1.181 -3.370 0.548 RESID 15 (V): 1.806 -0.157 0.282 0.741 -0.855 -0.229 RESID 16 (P): ----- -0.031 ----- -1.478 0.418 ----- RESID 17 (R): 4.575 0.134 -1.165 -2.563 0.902 0.471 RESID 18 (G): 5.368 ----- 0.390 0.952 ----- 0.726 RESID 19 (S): ----- 0.085 ----- 0.114 0.099 ----- RESID 20 (H): -5.490 0.173 -0.032 -0.648 3.992 -0.658 RESID 21 (M): 2.290 -0.036 0.351 -1.032 -2.205 0.322 RESID 22 (V): -4.462 0.290 1.030 -1.744 0.492 0.500 RESID 23 (R): -2.915 -0.115 -0.490 -0.952 1.312 0.498 RESID 24 (R): 0.240 0.135 0.512 1.319 1.740 -0.113 RESID 25 (A): 2.104 -0.161 -2.308 0.544 2.395 0.120 RESID 26 (R): -1.595 0.200 2.913 -0.822 -0.509 -0.330 RESID 27 (C): 7.424 0.329 1.241 -5.729 8.351 1.198 RESID 28 (Y): -0.693 0.016 ----- 0.376 0.793 -0.166 RESID 29 (P): ----- 0.099 ----- -1.156 -0.671 ----- RESID 30 (T): -4.002 -0.061 -1.757 -2.167 0.947 -0.680 RESID 31 (S): 2.497 -0.044 0.740 0.431 1.066 0.380 RESID 32 (N): -0.612 -0.100 -0.600 -0.009 -0.914 -0.010 RESID 33 (A): -1.561 -0.157 2.150 -0.425 -0.015 0.174 RESID 34 (T): -4.822 0.306 2.198 -0.841 0.277 0.132 RESID 35 (N): -2.253 0.038 0.052 -1.683 -2.795 -0.561 RESID 36 (T): -8.023 0.444 0.689 -2.054 2.452 -0.949 RESID 37 (C): -8.087 -0.797 -0.656 -1.791 18.753 0.310 RESID 38 (F): 0.967 0.040 0.714 0.690 -0.325 -0.481 RESID 39 (G): 0.618 ----- -0.387 0.071 ----- 0.164 RESID 40 (S): -3.673 -0.014 -0.491 -0.232 0.827 -0.626 RESID 41 (K): 0.222 -0.117 0.236 -0.747 -0.207 0.596 RESID 42 (L): 1.339 -0.078 ----- 0.364 0.213 -0.059 RESID 43 (P): ----- 0.276 ----- -0.913 -2.071 ----- RESID 44 (Y): 2.591 -0.110 -0.082 -1.176 -1.251 -0.535 RESID 45 (E): -2.716 -0.402 1.042 1.416 0.834 -0.243 RESID 46 (L): 1.041 -0.238 -0.904 -0.071 -1.802 0.602 RESID 47 (S): -1.338 0.496 1.631 -3.746 -0.062 -0.586 RESID 48 (S): -8.651 -0.107 0.580 0.126 1.872 0.074 RESID 49 (L): 0.705 0.090 0.972 -1.109 -0.084 0.504 RESID 50 (D): -4.094 -0.118 -0.822 1.609 0.431 -0.312 RESID 51 (L): 0.535 0.190 -2.168 -2.225 -3.338 1.029 RESID 52 (T): -1.451 -1.471 -1.041 -2.841 1.588 -0.282 RESID 53 (D): ----- 0.216 ----- -2.297 1.169 ----- RESID 54 (F): 0.127 -0.092 -0.078 0.879 -1.122 0.032 RESID 55 (H): -1.398 -0.189 0.465 -0.201 -0.528 0.599 RESID 56 (T): -5.565 0.224 -0.266 -2.470 2.969 -0.467 RESID 57 (E): -4.257 -0.173 0.369 -0.951 0.310 0.152 RESID 58 (K): 3.145 0.027 -0.833 0.210 0.407 0.730 RESID 59 (E): -1.754 -0.113 -0.286 0.370 1.447 -0.278 RESID 60 (L): -1.851 0.039 -0.121 1.587 0.832 0.276 RESID 61 (N): -0.551 -0.154 0.078 0.552 1.016 -0.128 RESID 62 (D): 1.881 -0.172 0.461 0.774 -1.020 0.211 RESID 63 (K): -2.018 0.015 0.483 -3.311 -1.129 0.096 RESID 64 (L): 1.132 -0.388 0.233 -0.528 0.278 -0.114 RESID 65 (N): -4.165 0.102 0.787 -1.010 0.305 -0.474 RESID 66 (D): 1.086 0.077 0.265 -1.145 -1.297 -0.580 RESID 67 (Y): -3.201 -0.199 -0.821 2.024 -0.638 0.614 RESID 68 (Y): -1.341 0.598 0.346 -0.156 0.334 -0.758 RESID 69 (A): -1.204 0.111 0.442 -0.539 0.507 -0.176 RESID 70 (L): -1.752 -0.071 -0.787 -0.310 -0.601 -0.206 RESID 71 (K): 0.185 -0.198 -0.744 0.174 0.111 -0.842 RESID 72 (H): -4.505 0.008 -1.788 -1.552 0.166 -0.676 RESID 73 (V): 1.258 0.072 ----- 0.558 -1.478 -0.098 RESID 74 (P): ----- -0.503 ----- 1.544 0.118 ----- RESID 75 (K): -1.448 -0.046 2.878 0.582 -0.290 0.665 RESID 76 (C): -1.258 -0.484 -0.658 -2.104 10.096 -0.381 RESID 77 (W): -3.651 0.100 -0.093 -1.184 0.924 -0.558 RESID 78 (A): -3.736 0.201 0.240 0.317 0.606 0.230 RESID 79 (A): -3.912 -0.055 0.213 -0.795 0.628 -0.273 RESID 80 (I): -2.765 -0.018 -0.173 1.668 1.431 1.131 RESID 81 (Q): 1.031 -0.744 -1.990 0.283 -1.016 -0.156 RESID 82 (P): ----- -0.248 ----- 1.107 -1.134 ----- RESID 83 (F): 0.519 -0.157 -0.388 3.032 0.171 -0.870 RESID 84 (L): -3.642 -0.087 2.156 -0.441 0.813 0.498 RESID 85 (C): 0.104 -0.042 -1.124 -4.261 12.771 0.426 RESID 86 (A): 1.572 -0.336 0.438 0.809 0.649 -0.402 RESID 87 (V): 0.050 0.378 -0.260 0.413 1.254 0.383 RESID 88 (F): 1.901 -0.542 1.364 1.848 0.289 1.539 RESID 89 (K): -3.691 -0.058 9.896 0.470 1.578 0.078 RESID 90 (P): ----- 0.015 ----- 0.389 -0.071 ----- RESID 91 (K): 2.924 -0.194 -1.847 2.785 -1.141 0.474 RESID 92 (C): 0.515 0.356 -1.682 -2.819 12.480 -1.410 RESID 93 (E): -1.239 -0.130 -0.847 -0.672 2.343 0.793 RESID 94 (K): 1.971 -0.186 0.147 0.433 -1.401 0.025 RESID 95 (I): 1.838 -0.098 0.001 0.317 1.536 0.474 RESID 96 (N): -0.019 -0.177 0.358 0.383 -0.787 0.107 RESID 97 (G): -1.292 ----- 0.054 0.284 ----- 0.363 RESID 98 (E): -0.776 0.093 -0.558 -0.166 1.097 -0.153 RESID 99 (D): -0.896 -0.236 0.505 -0.281 1.537 -0.269 RESID 100 (M): -0.066 -0.478 -1.692 -0.199 -1.477 0.087 RESID 101 (V): 5.972 0.242 -0.542 -1.270 -0.002 0.541 RESID 102 (Y): 3.515 -0.485 0.216 0.243 -2.067 -0.347 RESID 103 (L): 1.461 -0.240 ----- 0.931 0.811 0.174 RESID 104 (P): ----- 0.009 ----- -0.866 -0.800 ----- RESID 105 (S): 0.305 -0.186 0.014 -0.577 0.017 -0.529 RESID 106 (Y): 1.103 -0.398 0.796 1.715 0.687 -0.587 RESID 107 (E): -0.848 0.332 -1.174 -0.315 0.408 0.608 RESID 108 (M): -1.210 -0.197 -0.682 0.507 1.617 -0.330 RESID 109 (C): -2.282 0.559 1.466 -0.573 8.396 -0.698 RESID 110 (R): 3.719 -0.616 1.078 0.430 -0.295 1.304 RESID 111 (I): -1.983 -0.032 -1.483 0.963 1.895 -0.334 RESID 112 (T): 0.752 -0.490 -0.281 -1.544 -0.310 0.302 RESID 113 (M): -1.104 -1.050 -0.502 1.776 -0.033 -0.177 RESID 114 (E): -3.767 0.044 ----- -0.211 -2.102 -0.105 RESID 115 (P): ----- -0.095 ----- 0.836 -0.800 ----- RESID 116 (C): -9.016 -0.183 -1.286 -3.981 17.660 -0.836 RESID 117 (R): -0.421 -1.081 0.566 -0.235 -0.990 -0.379 RESID 118 (I): -0.817 -0.140 -0.586 -0.076 0.617 -0.172 RESID 119 (L): 0.549 0.186 0.832 0.981 1.893 -0.376 RESID 120 (Y): 2.720 0.009 0.684 -0.838 -0.230 -0.360 RESID 121 (N): 1.756 0.293 1.369 0.042 -2.761 0.940 RESID 122 (T): -5.684 0.711 2.817 -1.195 3.847 -0.052 RESID 123 (T): -3.438 -0.419 1.853 1.650 -0.359 0.298 RESID 124 (F): -1.563 -0.456 0.736 2.454 0.104 -0.012 RESID 125 (F): -0.812 -0.472 ----- 2.044 -0.293 -0.586 RESID 126 (P): ----- 0.051 ----- -2.267 0.808 ----- RESID 127 (K): 1.647 -0.593 -0.052 1.813 0.352 -0.154 RESID 128 (F): -8.487 -0.247 -0.806 -1.149 -3.463 -0.696 RESID 129 (L): -0.652 0.618 -0.257 0.007 3.120 -0.445 RESID 130 (R): -6.016 0.228 2.206 -1.401 2.674 -0.762 RESID 131 (C): -2.975 -0.187 2.463 -2.581 2.982 0.209 RESID 132 (N): 0.546 -0.029 0.265 0.195 1.006 -0.699 RESID 133 (E): -0.865 -0.219 -1.756 -0.565 -0.512 0.358 RESID 134 (T): 0.081 -0.383 -0.764 -0.751 0.438 -0.321 RESID 135 (L): 0.872 -0.315 -0.639 0.143 -0.180 -0.208 RESID 136 (F): 1.599 0.889 4.340 -4.045 2.249 -0.291 RESID 137 (P): ----- 0.172 ----- -1.427 -0.218 ----- RESID 138 (T): 4.920 0.199 -0.100 -0.351 0.668 0.611 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 114 Average Difference: 0.808 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 130 Average Difference: 0.067 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.523 ppm Count: 108 Average Difference: -0.224 +/- 1.513 ppm DATA CS_STAT_INFO CA RMS: 1.519 ppm Count: 126 Average Difference: 0.329 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 3.457 ppm Count: 122 Average Difference: -0.911 +/- 3.349 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 114 Average Difference: 0.014 +/- 0.532 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 110.853 -0.453 RESID 13 (G): C 173.560 173.560 172.454 1.106 RESID 13 (G): CA 45.111 45.111 44.997 0.114 RESID 13 (G): H 8.335 8.335 8.471 -0.136 RESID 14 (L): N 121.222 121.222 121.508 -0.286 RESID 14 (L): HA 4.378 4.378 4.547 -0.169 RESID 14 (L): C 177.119 177.119 174.907 2.212 RESID 14 (L): CA 54.838 54.838 54.949 -0.111 RESID 14 (L): CB 42.429 42.429 44.279 -1.850 RESID 14 (L): H 7.915 7.915 7.486 0.429 RESID 15 (V): N 123.222 123.222 125.959 -2.737 RESID 15 (V): HA 4.335 4.335 4.080 0.255 RESID 15 (V): C 175.602 175.602 174.916 0.686 RESID 15 (V): CA 59.375 59.375 60.011 -0.636 RESID 15 (V): CB 33.197 33.197 32.730 0.467 RESID 15 (V): H 8.297 8.297 8.243 0.054 RESID 16 (P): HA 4.379 4.379 4.533 -0.154 RESID 16 (P): CA 62.925 62.925 63.374 -0.449 RESID 16 (P): CB 32.043 32.043 31.040 1.003 RESID 17 (R): N 122.742 122.742 122.328 0.414 RESID 17 (R): HA 4.219 4.219 4.583 -0.364 RESID 17 (R): C 176.586 176.586 176.149 0.437 RESID 17 (R): CA 55.479 55.479 55.849 -0.370 RESID 17 (R): CB 30.889 30.889 31.903 -1.014 RESID 17 (R): H 8.469 8.469 8.555 -0.086 RESID 18 (G): N 111.993 111.993 109.502 2.491 RESID 18 (G): C 174.453 174.453 173.692 0.761 RESID 18 (G): CA 45.670 45.670 44.288 1.382 RESID 18 (G): H 8.538 8.538 8.074 0.464 RESID 19 (S): HA 4.318 4.318 4.136 0.182 RESID 19 (S): CA 58.480 58.480 58.811 -0.331 RESID 19 (S): CB 63.535 63.535 63.020 0.515 RESID 20 (H): N 120.039 120.039 115.123 4.916 RESID 20 (H): HA 4.678 4.678 3.933 0.745 RESID 20 (H): C 174.263 174.263 176.674 -2.411 RESID 20 (H): CA 55.889 55.889 59.112 -3.224 RESID 20 (H): CB 32.027 32.027 28.694 3.333 RESID 20 (H): H 8.344 8.344 8.149 0.195 RESID 21 (M): N 120.453 120.453 114.193 6.260 RESID 21 (M): HA 4.676 4.676 4.050 0.626 RESID 21 (M): C 174.808 174.808 175.052 -0.244 RESID 21 (M): CA 54.232 54.232 58.270 -4.038 RESID 21 (M): CB 32.377 32.377 32.153 0.224 RESID 21 (M): H 8.587 8.587 8.413 0.174 RESID 22 (V): N 112.794 112.794 116.742 -3.948 RESID 22 (V): HA 5.297 5.297 4.767 0.530 RESID 22 (V): C 175.218 175.218 174.467 0.751 RESID 22 (V): CA 57.885 57.885 59.912 -2.027 RESID 22 (V): CB 35.895 35.895 35.177 0.718 RESID 22 (V): H 7.805 7.805 8.250 -0.445 RESID 23 (R): N 117.854 117.854 121.583 -3.729 RESID 23 (R): HA 4.578 4.578 4.654 -0.076 RESID 23 (R): C 174.128 174.128 175.065 -0.937 RESID 23 (R): CA 54.192 54.192 54.297 -0.105 RESID 23 (R): CB 34.757 34.757 33.495 1.262 RESID 23 (R): H 8.430 8.430 7.873 0.557 RESID 24 (R): N 124.928 124.928 123.939 0.989 RESID 24 (R): HA 4.619 4.619 4.426 0.193 RESID 24 (R): C 176.265 176.265 175.444 0.821 RESID 24 (R): CA 57.824 57.824 56.263 1.561 RESID 24 (R): CB 29.913 29.913 27.783 2.130 RESID 24 (R): H 8.569 8.569 8.686 -0.117 RESID 25 (A): N 127.390 127.390 125.555 1.835 RESID 25 (A): HA 4.379 4.379 4.744 -0.365 RESID 25 (A): C 174.173 174.173 176.264 -2.091 RESID 25 (A): CA 51.382 51.382 50.560 0.821 RESID 25 (A): CB 23.050 23.050 20.710 2.340 RESID 25 (A): H 8.082 8.082 8.163 -0.081 RESID 26 (R): N 116.820 116.820 118.470 -1.650 RESID 26 (R): HA 4.692 4.692 4.636 0.056 RESID 26 (R): C 177.847 177.847 174.827 3.020 RESID 26 (R): CA 55.271 55.271 55.360 -0.089 RESID 26 (R): CB 31.215 31.215 32.198 -0.983 RESID 26 (R): H 8.133 8.133 8.465 -0.332 RESID 27 (C): N 126.567 126.567 123.174 3.393 RESID 27 (C): HA 5.732 5.732 5.384 0.348 RESID 27 (C): C 175.288 175.288 174.435 0.853 RESID 27 (C): CA 51.785 51.785 56.870 -5.085 RESID 27 (C): CB 38.246 38.246 29.124 9.122 RESID 27 (C): H 9.709 9.709 8.716 0.993 RESID 28 (Y): N 120.309 120.309 119.844 0.465 RESID 28 (Y): HA 5.079 5.079 5.048 0.031 RESID 28 (Y): CA 54.951 54.951 54.102 0.849 RESID 28 (Y): CB 39.807 39.807 38.655 1.152 RESID 28 (Y): H 8.870 8.870 8.816 0.054 RESID 29 (P): HA 4.836 4.836 4.933 -0.097 RESID 29 (P): CA 61.773 61.773 62.917 -1.144 RESID 29 (P): CB 31.173 31.173 31.728 -0.555 RESID 30 (T): N 115.177 115.177 118.664 -3.487 RESID 30 (T): HA 4.253 4.253 4.410 -0.157 RESID 30 (T): C 173.688 173.688 175.557 -1.869 RESID 30 (T): CA 61.324 61.324 64.084 -2.760 RESID 30 (T): CB 70.191 70.191 69.174 1.017 RESID 30 (T): H 7.978 7.978 8.713 -0.735 RESID 31 (S): N 116.822 116.822 114.121 2.701 RESID 31 (S): HA 4.702 4.702 4.736 -0.034 RESID 31 (S): C 175.079 175.079 174.563 0.516 RESID 31 (S): CA 57.057 57.057 57.124 -0.067 RESID 31 (S): CB 66.020 66.020 65.002 1.018 RESID 31 (S): H 8.451 8.451 8.064 0.387 RESID 32 (N): N 118.803 118.803 120.437 -1.634 RESID 32 (N): HA 4.385 4.385 4.562 -0.177 RESID 32 (N): C 175.705 175.705 176.046 -0.341 RESID 32 (N): CA 55.564 55.564 55.565 -0.001 RESID 32 (N): CB 37.637 37.637 38.854 -1.217 RESID 32 (N): H 8.802 8.802 8.747 0.055 RESID 33 (A): N 118.571 118.571 120.692 -2.121 RESID 33 (A): HA 4.262 4.262 4.384 -0.122 RESID 33 (A): C 179.229 179.229 177.327 1.902 RESID 33 (A): CA 53.087 53.087 53.647 -0.560 RESID 33 (A): CB 19.563 19.563 19.588 -0.025 RESID 33 (A): H 8.004 8.004 7.795 0.209 RESID 34 (T): N 106.312 106.312 110.233 -3.921 RESID 34 (T): HA 4.581 4.581 4.300 0.281 RESID 34 (T): C 175.334 175.334 173.046 2.288 RESID 34 (T): CA 60.586 60.586 61.901 -1.315 RESID 34 (T): CB 70.195 70.195 69.662 0.533 RESID 34 (T): H 7.551 7.551 7.614 -0.063 RESID 35 (N): N 122.599 122.599 125.082 -2.483 RESID 35 (N): HA 4.528 4.528 4.655 -0.127 RESID 35 (N): C 174.221 174.221 174.932 -0.711 RESID 35 (N): CA 52.790 52.790 53.391 -0.601 RESID 35 (N): CB 36.768 36.768 39.593 -2.825 RESID 35 (N): H 7.897 7.897 8.661 -0.764 RESID 36 (T): N 107.151 107.151 115.660 -8.509 RESID 36 (T): HA 4.979 4.979 4.478 0.501 RESID 36 (T): C 173.651 173.651 172.527 1.124 RESID 36 (T): CA 59.011 59.011 61.550 -2.539 RESID 36 (T): CB 72.745 72.745 71.626 1.119 RESID 36 (T): H 7.490 7.490 8.439 -0.949 RESID 37 (C): N 118.809 118.809 122.802 -3.993 RESID 37 (C): HA 4.095 4.095 4.864 -0.769 RESID 37 (C): C 173.688 173.688 173.838 -0.150 RESID 37 (C): CA 55.634 55.634 58.806 -3.171 RESID 37 (C): CB 45.854 45.854 28.837 17.017 RESID 37 (C): H 8.632 8.632 8.445 0.187 RESID 38 (F): N 128.190 128.190 125.980 2.210 RESID 38 (F): HA 4.275 4.275 4.280 -0.005 RESID 38 (F): C 176.261 176.261 176.300 -0.039 RESID 38 (F): CA 59.067 59.067 58.477 0.590 RESID 38 (F): CB 36.576 36.576 37.817 -1.241 RESID 38 (F): H 9.018 9.018 9.176 -0.158 RESID 39 (G): N 104.504 104.504 106.956 -2.452 RESID 39 (G): C 174.173 174.173 173.611 0.562 RESID 39 (G): CA 45.112 45.112 45.454 -0.342 RESID 39 (G): H 8.566 8.566 8.617 -0.051 RESID 40 (S): N 116.201 116.201 115.855 0.346 RESID 40 (S): HA 4.529 4.529 4.568 -0.039 RESID 40 (S): C 173.873 173.873 173.742 0.131 RESID 40 (S): CA 57.436 57.436 57.228 0.208 RESID 40 (S): CB 63.718 63.718 65.173 -1.455 RESID 40 (S): H 7.533 7.533 7.550 -0.017 RESID 41 (K): N 127.456 127.456 127.614 -0.158 RESID 41 (K): HA 4.056 4.056 4.030 0.026 RESID 41 (K): C 176.632 176.632 176.369 0.263 RESID 41 (K): CA 56.409 56.409 57.115 -0.706 RESID 41 (K): CB 32.169 32.169 32.532 -0.363 RESID 41 (K): H 8.768 8.768 8.490 0.278 RESID 42 (L): N 128.016 128.016 125.562 2.454 RESID 42 (L): HA 4.120 4.120 4.277 -0.157 RESID 42 (L): CA 52.010 52.010 51.694 0.316 RESID 42 (L): CB 40.680 40.680 40.222 0.458 RESID 42 (L): H 8.304 8.304 8.320 -0.016 RESID 43 (P): HA 4.453 4.453 4.189 0.264 RESID 43 (P): CA 62.807 62.807 63.911 -1.104 RESID 43 (P): CB 29.625 29.625 31.802 -2.177 RESID 44 (Y): N 116.871 116.871 113.904 2.967 RESID 44 (Y): HA 4.689 4.689 4.755 -0.066 RESID 44 (Y): C 175.239 175.239 174.702 0.537 RESID 44 (Y): CA 53.718 53.718 55.535 -1.817 RESID 44 (Y): CB 38.637 38.637 39.738 -1.101 RESID 44 (Y): H 6.311 6.311 6.572 -0.261 RESID 45 (E): N 118.221 118.221 117.347 0.874 RESID 45 (E): HA 4.138 4.138 4.627 -0.489 RESID 45 (E): C 176.282 176.282 174.818 1.464 RESID 45 (E): CA 57.502 57.502 56.102 1.400 RESID 45 (E): CB 31.105 31.105 31.132 -0.027 RESID 45 (E): H 8.591 8.591 8.829 -0.238 RESID 46 (L): N 119.826 119.826 120.052 -0.226 RESID 46 (L): HA 4.974 4.974 5.376 -0.402 RESID 46 (L): C 175.420 175.420 175.707 -0.287 RESID 46 (L): CA 53.202 53.202 53.494 -0.292 RESID 46 (L): CB 43.587 43.587 45.363 -1.776 RESID 46 (L): H 8.176 8.176 7.797 0.379 RESID 47 (S): N 111.561 111.561 113.462 -1.901 RESID 47 (S): HA 5.020 5.020 4.438 0.582 RESID 47 (S): C 173.833 173.833 171.744 2.089 RESID 47 (S): CA 53.006 53.006 56.847 -3.841 RESID 47 (S): CB 64.691 64.691 65.189 -0.498 RESID 47 (S): H 7.924 7.924 8.387 -0.463 RESID 48 (S): N 111.459 111.459 120.045 -8.586 RESID 48 (S): HA 4.841 4.841 4.997 -0.156 RESID 48 (S): C 175.602 175.602 175.162 0.440 RESID 48 (S): CA 57.388 57.388 55.731 1.657 RESID 48 (S): CB 66.333 66.333 63.970 2.363 RESID 48 (S): H 8.628 8.628 8.455 0.173 RESID 49 (L): N 128.995 128.995 130.979 -1.984 RESID 49 (L): HA 4.383 4.383 4.397 -0.014 RESID 49 (L): C 179.571 179.571 178.360 1.211 RESID 49 (L): CA 56.032 56.032 57.191 -1.159 RESID 49 (L): CB 41.904 41.904 41.589 0.315 RESID 49 (L): H 9.519 9.519 9.316 0.203 RESID 50 (D): N 115.013 115.013 119.910 -4.897 RESID 50 (D): HA 4.168 4.168 4.462 -0.294 RESID 50 (D): C 176.486 176.486 177.861 -1.375 RESID 50 (D): CA 58.352 58.352 56.857 1.495 RESID 50 (D): CB 41.259 41.259 40.916 0.343 RESID 50 (D): H 8.191 8.191 7.841 0.350 RESID 51 (L): N 118.298 118.298 118.408 -0.110 RESID 51 (L): HA 4.329 4.329 4.152 0.177 RESID 51 (L): C 175.556 175.556 176.173 -0.617 RESID 51 (L): CA 54.483 54.483 56.257 -1.774 RESID 51 (L): CB 39.219 39.219 42.724 -3.505 RESID 51 (L): H 8.732 8.732 7.656 1.076 RESID 52 (T): N 106.427 106.427 109.011 -2.584 RESID 52 (T): HA 2.784 2.784 4.475 -1.691 RESID 52 (T): C 172.812 172.812 172.989 -0.177 RESID 52 (T): CA 58.759 58.759 59.472 -0.713 RESID 52 (T): CB 71.985 71.985 71.454 0.531 RESID 52 (T): H 7.574 7.574 7.451 0.123 RESID 53 (D): HA 4.398 4.398 4.730 -0.332 RESID 53 (D): CA 52.757 52.757 53.088 -0.331 RESID 53 (D): CB 40.737 40.737 39.752 0.985 RESID 54 (F): N 117.929 117.929 118.162 -0.233 RESID 54 (F): HA 4.498 4.498 4.555 -0.057 RESID 54 (F): C 176.169 176.169 175.170 0.999 RESID 54 (F): CA 57.477 57.477 56.742 0.735 RESID 54 (F): CB 39.270 39.270 41.737 -2.467 RESID 54 (F): H 7.575 7.575 7.499 0.076 RESID 55 (H): N 115.333 115.333 117.066 -1.733 RESID 55 (H): HA 4.585 4.585 4.810 -0.225 RESID 55 (H): C 175.080 175.080 174.679 0.401 RESID 55 (H): CA 56.439 56.439 56.338 0.101 RESID 55 (H): CB 31.104 31.104 31.491 -0.387 RESID 55 (H): H 9.230 9.230 8.598 0.632 RESID 56 (T): N 106.891 106.891 111.849 -4.958 RESID 56 (T): HA 4.528 4.528 4.319 0.209 RESID 56 (T): C 173.696 173.696 174.116 -0.420 RESID 56 (T): CA 58.725 58.725 61.076 -2.351 RESID 56 (T): CB 72.851 72.851 69.623 3.228 RESID 56 (T): H 7.343 7.343 7.731 -0.388 RESID 57 (E): N 121.798 121.798 124.043 -2.245 RESID 57 (E): HA 3.611 3.611 3.853 -0.242 RESID 57 (E): C 178.417 178.417 178.383 0.034 RESID 57 (E): CA 59.380 59.380 59.997 -0.617 RESID 57 (E): CB 29.873 29.873 29.575 0.298 RESID 57 (E): H 8.841 8.841 8.722 0.119 RESID 58 (K): N 121.091 121.091 117.281 3.810 RESID 58 (K): HA 3.903 3.903 3.944 -0.041 RESID 58 (K): C 177.745 177.745 178.751 -1.006 RESID 58 (K): CA 59.470 59.470 59.199 0.271 RESID 58 (K): CB 32.130 32.130 31.637 0.493 RESID 58 (K): H 8.307 8.307 7.652 0.655 RESID 59 (E): N 117.790 117.790 120.263 -2.473 RESID 59 (E): HA 3.852 3.852 4.060 -0.208 RESID 59 (E): C 178.051 178.051 178.515 -0.464 RESID 59 (E): CA 59.094 59.094 58.975 0.119 RESID 59 (E): CB 30.468 30.468 29.500 0.969 RESID 59 (E): H 7.537 7.537 7.652 -0.115 RESID 60 (L): N 118.763 118.763 121.032 -2.269 RESID 60 (L): HA 3.211 3.211 2.307 0.904 RESID 60 (L): C 178.070 178.070 178.432 -0.362 RESID 60 (L): CA 59.007 59.007 57.458 1.549 RESID 60 (L): CB 42.750 42.750 41.796 0.954 RESID 60 (L): H 7.321 7.321 7.424 -0.103 RESID 61 (N): N 116.987 116.987 116.285 0.702 RESID 61 (N): HA 4.127 4.127 4.368 -0.241 RESID 61 (N): C 177.689 177.689 177.530 0.159 RESID 61 (N): CA 57.310 57.310 56.221 1.089 RESID 61 (N): CB 39.288 39.288 38.621 0.667 RESID 61 (N): H 8.335 8.335 7.990 0.345 RESID 62 (D): N 120.935 120.935 119.789 1.146 RESID 62 (D): HA 4.306 4.306 4.454 -0.148 RESID 62 (D): C 178.868 178.868 178.343 0.525 RESID 62 (D): CA 57.510 57.510 56.627 0.883 RESID 62 (D): CB 39.596 39.596 40.627 -1.031 RESID 62 (D): H 8.376 8.376 8.105 0.271 RESID 63 (K): N 119.626 119.626 120.633 -1.007 RESID 63 (K): HA 4.168 4.168 4.222 -0.054 RESID 63 (K): C 179.458 179.458 178.157 1.301 RESID 63 (K): CA 55.698 55.698 58.563 -2.865 RESID 63 (K): CB 31.082 31.082 32.494 -1.412 RESID 63 (K): H 7.748 7.748 7.778 -0.030 RESID 64 (L): N 120.255 120.255 120.556 -0.301 RESID 64 (L): HA 3.688 3.688 4.195 -0.507 RESID 64 (L): C 178.732 178.732 178.761 -0.029 RESID 64 (L): CA 57.722 57.722 58.469 -0.748 RESID 64 (L): CB 41.236 41.236 41.733 -0.497 RESID 64 (L): H 8.221 8.221 7.699 0.522 RESID 65 (N): N 113.630 113.630 116.502 -2.872 RESID 65 (N): HA 4.580 4.580 4.201 0.379 RESID 65 (N): C 178.394 178.394 177.683 0.711 RESID 65 (N): CA 55.628 55.628 56.306 -0.678 RESID 65 (N): CB 38.269 38.269 37.737 0.532 RESID 65 (N): H 7.482 7.482 7.811 -0.329 RESID 66 (D): N 120.683 120.683 119.856 0.827 RESID 66 (D): HA 4.482 4.482 4.350 0.132 RESID 66 (D): C 179.095 179.095 178.745 0.350 RESID 66 (D): CA 56.623 56.623 57.365 -0.742 RESID 66 (D): CB 39.883 39.883 41.001 -1.118 RESID 66 (D): H 7.834 7.834 8.035 -0.201 RESID 67 (Y): N 116.512 116.512 121.028 -4.516 RESID 67 (Y): HA 3.984 3.984 3.889 0.095 RESID 67 (Y): C 176.554 176.554 177.890 -1.336 RESID 67 (Y): CA 62.142 62.142 60.704 1.438 RESID 67 (Y): CB 37.436 37.436 37.968 -0.532 RESID 67 (Y): H 8.132 8.132 7.755 0.377 RESID 68 (Y): N 118.786 118.786 120.196 -1.410 RESID 68 (Y): HA 3.632 3.632 3.109 0.523 RESID 68 (Y): C 177.915 177.915 177.561 0.354 RESID 68 (Y): CA 61.395 61.395 61.685 -0.290 RESID 68 (Y): CB 37.345 37.345 37.318 0.027 RESID 68 (Y): H 7.558 7.558 8.234 -0.676 RESID 69 (A): N 120.715 120.715 121.692 -0.977 RESID 69 (A): HA 3.935 3.935 3.882 0.053 RESID 69 (A): C 179.390 179.390 178.957 0.433 RESID 69 (A): CA 54.015 54.015 54.625 -0.610 RESID 69 (A): CB 18.529 18.529 18.043 0.486 RESID 69 (A): H 7.453 7.453 7.687 -0.234 RESID 70 (L): N 117.212 117.212 119.162 -1.950 RESID 70 (L): HA 3.765 3.765 3.984 -0.219 RESID 70 (L): C 177.280 177.280 178.066 -0.786 RESID 70 (L): CA 56.634 56.634 57.019 -0.385 RESID 70 (L): CB 41.045 41.045 41.989 -0.944 RESID 70 (L): H 7.764 7.764 7.960 -0.196 RESID 71 (K): N 118.756 118.756 118.705 0.051 RESID 71 (K): HA 3.039 3.039 3.347 -0.308 RESID 71 (K): C 177.121 177.121 177.870 -0.749 RESID 71 (K): CA 58.865 58.865 58.647 0.218 RESID 71 (K): CB 31.247 31.247 30.859 0.388 RESID 71 (K): H 7.001 7.001 7.866 -0.865 RESID 72 (H): N 113.331 113.331 118.260 -4.929 RESID 72 (H): HA 4.304 4.304 4.250 0.054 RESID 72 (H): C 174.232 174.232 176.194 -1.962 RESID 72 (H): CA 57.245 57.245 58.604 -1.359 RESID 72 (H): CB 30.221 30.221 30.228 -0.007 RESID 72 (H): H 6.973 6.973 7.614 -0.641 RESID 73 (V): N 121.486 121.486 120.081 1.405 RESID 73 (V): HA 4.531 4.531 4.361 0.170 RESID 73 (V): CA 59.159 59.159 60.466 -1.307 RESID 73 (V): CB 30.604 30.604 32.447 -1.843 RESID 73 (V): H 7.821 7.821 7.791 0.030 RESID 74 (P): HA 4.070 4.070 4.494 -0.424 RESID 74 (P): CA 66.637 66.637 65.296 1.341 RESID 74 (P): CB 32.212 32.212 32.293 -0.081 RESID 75 (K): N 116.832 116.832 118.098 -1.266 RESID 75 (K): HA 4.099 4.099 4.196 -0.097 RESID 75 (K): C 180.048 180.048 177.846 2.202 RESID 75 (K): CA 59.398 59.398 58.554 0.844 RESID 75 (K): CB 31.296 31.296 31.222 0.074 RESID 75 (K): H 9.234 9.234 8.759 0.475 RESID 76 (C): N 116.333 116.333 114.932 1.401 RESID 76 (C): HA 4.320 4.320 4.732 -0.412 RESID 76 (C): C 175.012 175.012 175.704 -0.692 RESID 76 (C): CA 58.297 58.297 59.969 -1.672 RESID 76 (C): CB 38.803 38.803 26.912 11.892 RESID 76 (C): H 7.496 7.496 7.604 -0.108 RESID 77 (W): N 119.987 119.987 122.584 -2.597 RESID 77 (W): HA 4.452 4.452 4.505 -0.053 RESID 77 (W): C 177.462 177.462 177.354 0.108 RESID 77 (W): CA 58.821 58.821 59.272 -0.451 RESID 77 (W): CB 30.425 30.425 30.270 0.154 RESID 77 (W): H 8.254 8.254 7.992 0.262 RESID 78 (A): N 116.093 116.093 120.611 -4.518 RESID 78 (A): HA 3.736 3.736 3.793 -0.057 RESID 78 (A): C 178.845 178.845 179.365 -0.520 RESID 78 (A): CA 54.188 54.188 54.079 0.109 RESID 78 (A): CB 18.323 18.323 17.769 0.554 RESID 78 (A): H 7.968 7.968 8.202 -0.234 RESID 79 (A): N 116.351 116.351 120.529 -4.178 RESID 79 (A): HA 4.147 4.147 4.197 -0.050 RESID 79 (A): C 178.414 178.414 177.380 1.034 RESID 79 (A): CA 53.243 53.243 53.941 -0.698 RESID 79 (A): CB 19.832 19.832 19.037 0.795 RESID 79 (A): H 6.929 6.929 8.185 -1.256 RESID 80 (I): N 115.150 115.150 116.741 -1.591 RESID 80 (I): HA 4.218 4.218 4.464 -0.246 RESID 80 (I): C 176.350 176.350 175.855 0.495 RESID 80 (I): CA 62.069 62.069 59.539 2.530 RESID 80 (I): CB 39.375 39.375 38.943 0.432 RESID 80 (I): H 8.695 8.695 7.500 1.195 RESID 81 (Q): N 122.564 122.564 122.305 0.259 RESID 81 (Q): HA 3.332 3.332 4.036 -0.704 RESID 81 (Q): C 173.470 173.470 175.131 -1.661 RESID 81 (Q): CA 61.829 61.829 61.578 0.251 RESID 81 (Q): CB 25.973 25.973 27.066 -1.093 RESID 81 (Q): H 7.315 7.315 7.399 -0.084 RESID 82 (P): HA 4.076 4.076 4.229 -0.153 RESID 82 (P): CA 65.894 65.894 65.081 0.813 RESID 82 (P): CB 30.481 30.481 31.452 -0.971 RESID 83 (F): N 119.137 119.137 119.406 -0.269 RESID 83 (F): HA 4.289 4.289 4.340 -0.051 RESID 83 (F): C 175.919 175.919 176.266 -0.347 RESID 83 (F): CA 59.712 59.712 57.884 1.828 RESID 83 (F): CB 39.329 39.329 38.575 0.754 RESID 83 (F): H 6.892 6.892 7.982 -1.090 RESID 84 (L): N 116.693 116.693 119.740 -3.047 RESID 84 (L): HA 3.611 3.611 3.725 -0.114 RESID 84 (L): C 180.297 180.297 178.191 2.106 RESID 84 (L): CA 57.952 57.952 57.839 0.113 RESID 84 (L): CB 41.645 41.645 40.487 1.158 RESID 84 (L): H 8.589 8.589 7.934 0.655 RESID 85 (C): N 115.085 115.085 116.534 -1.449 RESID 85 (C): HA 4.127 4.127 4.294 -0.167 RESID 85 (C): C 175.556 175.556 176.712 -1.156 RESID 85 (C): CA 57.678 57.678 61.735 -4.057 RESID 85 (C): CB 39.396 39.396 26.345 13.052 RESID 85 (C): H 8.001 8.001 7.459 0.542 RESID 86 (A): N 121.743 121.743 120.956 0.787 RESID 86 (A): HA 3.922 3.922 4.299 -0.377 RESID 86 (A): C 177.745 177.745 177.610 0.135 RESID 86 (A): CA 54.306 54.306 53.730 0.577 RESID 86 (A): CB 18.778 18.778 18.175 0.603 RESID 86 (A): H 7.671 7.671 7.495 0.176 RESID 87 (V): N 115.667 115.667 116.576 -0.909 RESID 87 (V): HA 3.735 3.735 3.395 0.340 RESID 87 (V): C 175.806 175.806 176.033 -0.227 RESID 87 (V): CA 64.622 64.622 64.467 0.155 RESID 87 (V): CB 32.936 32.936 31.786 1.150 RESID 87 (V): H 7.460 7.460 7.175 0.285 RESID 88 (F): N 115.306 115.306 115.256 0.050 RESID 88 (F): HA 4.048 4.048 4.543 -0.495 RESID 88 (F): C 176.192 176.192 175.526 0.666 RESID 88 (F): CA 60.420 60.420 59.089 1.331 RESID 88 (F): CB 40.182 40.182 39.958 0.224 RESID 88 (F): H 8.930 8.930 7.466 1.464 RESID 89 (K): N 115.470 115.470 119.178 -3.708 RESID 89 (K): HA 4.816 4.816 4.837 -0.021 RESID 89 (K): C 184.176 184.176 174.406 9.770 RESID 89 (K): CA 53.428 53.428 53.532 -0.104 RESID 89 (K): CB 33.274 33.274 32.248 1.026 RESID 89 (K): H 7.802 7.802 7.743 0.059 RESID 90 (P): HA 4.250 4.250 4.282 -0.032 RESID 90 (P): CA 62.682 62.682 62.420 0.262 RESID 90 (P): CB 32.358 32.358 32.493 -0.135 RESID 91 (K): N 122.391 122.391 119.450 2.941 RESID 91 (K): HA 3.039 3.039 3.379 -0.340 RESID 91 (K): C 173.356 173.356 174.817 -1.461 RESID 91 (K): CA 58.027 58.027 55.381 2.646 RESID 91 (K): CB 31.285 31.285 33.075 -1.790 RESID 91 (K): H 8.537 8.537 8.009 0.528 RESID 92 (C): N 127.562 127.562 127.016 0.546 RESID 92 (C): HA 5.391 5.391 5.142 0.249 RESID 92 (C): C 171.655 171.655 173.360 -1.705 RESID 92 (C): CA 53.804 53.804 58.134 -4.330 RESID 92 (C): CB 41.219 41.219 28.204 13.015 RESID 92 (C): H 7.037 7.037 8.614 -1.577 RESID 93 (E): N 124.483 124.483 126.263 -1.780 RESID 93 (E): HA 4.492 4.492 4.788 -0.296 RESID 93 (E): C 173.371 173.371 174.932 -1.561 RESID 93 (E): CA 54.874 54.874 54.255 0.619 RESID 93 (E): CB 34.630 34.630 33.756 0.874 RESID 93 (E): H 9.401 9.401 8.460 0.941 RESID 94 (K): N 122.694 122.694 120.933 1.761 RESID 94 (K): HA 4.581 4.581 4.758 -0.177 RESID 94 (K): C 176.509 176.509 176.679 -0.170 RESID 94 (K): CA 55.856 55.856 55.395 0.461 RESID 94 (K): CB 31.809 31.809 33.014 -1.205 RESID 94 (K): H 8.526 8.526 8.554 -0.028 RESID 95 (I): N 128.382 128.382 127.042 1.340 RESID 95 (I): HA 4.049 4.049 4.128 -0.079 RESID 95 (I): C 176.337 176.337 175.967 0.370 RESID 95 (I): CA 60.847 60.847 60.648 0.199 RESID 95 (I): CB 39.625 39.625 38.060 1.565 RESID 95 (I): H 9.001 9.001 8.633 0.368 RESID 96 (N): N 127.596 127.596 127.602 -0.006 RESID 96 (N): HA 4.212 4.212 4.399 -0.187 RESID 96 (N): C 175.496 175.496 175.116 0.380 RESID 96 (N): CA 53.970 53.970 53.602 0.368 RESID 96 (N): CB 37.238 37.238 38.049 -0.811 RESID 96 (N): H 9.474 9.474 9.367 0.107 RESID 97 (G): N 101.656 101.656 102.907 -1.251 RESID 97 (G): C 173.651 173.651 173.611 0.040 RESID 97 (G): CA 45.167 45.167 44.865 0.302 RESID 97 (G): H 8.476 8.476 8.154 0.322 RESID 98 (E): N 120.042 120.042 120.492 -0.450 RESID 98 (E): HA 4.587 4.587 4.492 0.095 RESID 98 (E): C 174.422 174.422 175.155 -0.733 RESID 98 (E): CA 54.294 54.294 54.350 -0.056 RESID 98 (E): CB 32.934 32.934 31.437 1.497 RESID 98 (E): H 7.591 7.591 7.817 -0.226 RESID 99 (D): N 126.603 126.603 127.780 -1.177 RESID 99 (D): HA 4.340 4.340 4.563 -0.223 RESID 99 (D): C 176.214 176.214 175.489 0.725 RESID 99 (D): CA 55.408 55.408 55.848 -0.440 RESID 99 (D): CB 41.629 41.629 40.448 1.181 RESID 99 (D): H 8.489 8.489 8.795 -0.306 RESID 100 (M): N 121.977 121.977 121.782 0.195 RESID 100 (M): HA 4.911 4.911 5.448 -0.537 RESID 100 (M): C 172.900 172.900 174.726 -1.826 RESID 100 (M): CA 53.649 53.649 53.751 -0.102 RESID 100 (M): CB 35.529 35.529 36.839 -1.310 RESID 100 (M): H 8.853 8.853 8.830 0.023 RESID 101 (V): N 119.963 119.963 113.693 6.270 RESID 101 (V): HA 4.814 4.814 4.698 0.116 RESID 101 (V): C 172.991 172.991 173.800 -0.809 RESID 101 (V): CA 58.203 58.203 59.400 -1.197 RESID 101 (V): CB 34.629 34.629 34.419 0.210 RESID 101 (V): H 8.964 8.964 8.263 0.701 RESID 102 (Y): N 125.849 125.849 120.425 5.424 RESID 102 (Y): HA 4.444 4.444 4.794 -0.350 RESID 102 (Y): C 176.464 176.464 175.942 0.522 RESID 102 (Y): CA 57.549 57.549 57.125 0.424 RESID 102 (Y): CB 38.274 38.274 39.939 -1.665 RESID 102 (Y): H 8.137 8.137 8.464 -0.327 RESID 103 (L): N 123.151 123.151 122.860 0.291 RESID 103 (L): HA 4.683 4.683 4.858 -0.175 RESID 103 (L): CA 52.426 52.426 51.542 0.883 RESID 103 (L): CB 42.038 42.038 40.996 1.042 RESID 103 (L): H 8.308 8.308 8.014 0.294 RESID 104 (P): HA 4.678 4.678 4.473 0.205 RESID 104 (P): CA 61.704 61.704 62.896 -1.192 RESID 104 (P): CB 32.020 32.020 31.962 0.058 RESID 105 (S): N 113.955 113.955 118.430 -4.475 RESID 105 (S): HA 4.632 4.632 4.476 0.156 RESID 105 (S): C 175.473 175.473 175.578 -0.105 RESID 105 (S): CA 56.324 56.324 58.170 -1.846 RESID 105 (S): CB 65.193 65.193 64.965 0.228 RESID 105 (S): H 7.668 7.668 8.466 -0.798 RESID 106 (Y): N 122.582 122.582 120.501 2.081 RESID 106 (Y): HA 3.724 3.724 4.119 -0.395 RESID 106 (Y): C 178.116 178.116 176.870 1.246 RESID 106 (Y): CA 62.057 62.057 60.163 1.895 RESID 106 (Y): CB 37.925 37.925 37.884 0.041 RESID 106 (Y): H 8.492 8.492 8.981 -0.489 RESID 107 (E): N 118.362 118.362 120.068 -1.706 RESID 107 (E): HA 3.846 3.846 3.565 0.281 RESID 107 (E): C 177.421 177.421 178.311 -0.890 RESID 107 (E): CA 58.867 58.867 59.266 -0.399 RESID 107 (E): CB 28.969 28.969 28.910 0.059 RESID 107 (E): H 8.503 8.503 7.974 0.529 RESID 108 (M): N 116.221 116.221 117.481 -1.260 RESID 108 (M): HA 3.708 3.708 4.063 -0.355 RESID 108 (M): C 176.804 176.804 178.884 -2.080 RESID 108 (M): CA 58.648 58.648 57.781 0.867 RESID 108 (M): CB 33.058 33.058 31.355 1.703 RESID 108 (M): H 7.409 7.409 7.941 -0.532 RESID 109 (C): N 114.131 114.131 116.121 -1.990 RESID 109 (C): HA 3.857 3.857 3.854 0.003 RESID 109 (C): C 178.047 178.047 176.020 2.027 RESID 109 (C): CA 58.737 58.737 60.426 -1.689 RESID 109 (C): CB 35.006 35.006 25.903 9.103 RESID 109 (C): H 6.817 6.817 7.638 -0.821 RESID 110 (R): N 124.629 124.629 120.309 4.320 RESID 110 (R): HA 3.376 3.376 3.981 -0.605 RESID 110 (R): C 179.435 179.435 178.481 0.954 RESID 110 (R): CA 59.641 59.641 58.961 0.680 RESID 110 (R): CB 29.273 29.273 30.030 -0.757 RESID 110 (R): H 8.885 8.885 7.490 1.395 RESID 111 (I): N 113.379 113.379 116.957 -3.578 RESID 111 (I): HA 3.796 3.796 3.752 0.044 RESID 111 (I): C 175.624 175.624 177.930 -2.306 RESID 111 (I): CA 63.811 63.811 63.779 0.032 RESID 111 (I): CB 38.229 38.229 36.563 1.666 RESID 111 (I): H 7.422 7.422 7.719 -0.297 RESID 112 (T): N 109.403 109.403 112.218 -2.815 RESID 112 (T): HA 3.889 3.889 4.331 -0.442 RESID 112 (T): C 175.798 175.798 175.379 0.419 RESID 112 (T): CA 62.856 62.856 61.435 1.421 RESID 112 (T): CB 70.168 70.168 67.814 2.354 RESID 112 (T): H 7.574 7.574 7.987 -0.413 RESID 113 (M): N 119.638 119.638 117.404 2.234 RESID 113 (M): HA 3.541 3.541 4.698 -1.157 RESID 113 (M): C 177.174 177.174 175.894 1.280 RESID 113 (M): CA 60.235 60.235 57.530 2.705 RESID 113 (M): CB 32.338 32.338 33.708 -1.370 RESID 113 (M): H 7.152 7.152 7.471 -0.319 RESID 114 (E): N 117.224 117.224 117.141 0.083 RESID 114 (E): HA 4.114 4.114 4.766 -0.652 RESID 114 (E): CA 60.422 60.422 53.601 6.821 RESID 114 (E): CB 26.103 26.103 29.632 -3.529 RESID 114 (E): H 8.580 8.580 8.373 0.207 RESID 115 (P): HA 4.304 4.304 4.625 -0.321 RESID 115 (P): CA 65.128 65.128 63.863 1.265 RESID 115 (P): CB 31.141 31.141 32.534 -1.393 RESID 116 (C): N 111.879 111.879 116.872 -4.993 RESID 116 (C): HA 4.679 4.679 4.792 -0.113 RESID 116 (C): C 174.808 174.808 176.243 -1.435 RESID 116 (C): CA 54.060 54.060 58.502 -4.442 RESID 116 (C): CB 42.879 42.879 30.704 12.175 RESID 116 (C): H 7.208 7.208 8.094 -0.886 RESID 117 (R): N 123.750 123.750 125.187 -1.437 RESID 117 (R): HA 3.161 3.161 4.194 -1.033 RESID 117 (R): C 178.210 178.210 176.673 1.537 RESID 117 (R): CA 59.743 59.743 59.285 0.458 RESID 117 (R): CB 29.486 29.486 30.254 -0.768 RESID 117 (R): H 7.436 7.436 9.031 -1.595 RESID 118 (I): N 116.384 116.384 116.348 0.036 RESID 118 (I): HA 4.000 4.000 4.421 -0.421 RESID 118 (I): C 176.577 176.577 175.960 0.617 RESID 118 (I): CA 63.166 63.166 61.503 1.663 RESID 118 (I): CB 37.781 37.781 37.926 -0.145 RESID 118 (I): H 8.130 8.130 8.115 0.015 RESID 119 (L): N 119.738 119.738 117.320 2.418 RESID 119 (L): HA 4.540 4.540 4.506 0.034 RESID 119 (L): C 178.346 178.346 176.818 1.528 RESID 119 (L): CA 54.697 54.697 53.241 1.456 RESID 119 (L): CB 42.872 42.872 41.614 1.258 RESID 119 (L): H 7.771 7.771 7.636 0.135 RESID 120 (Y): N 121.945 121.945 116.442 5.503 RESID 120 (Y): HA 4.125 4.125 4.161 -0.036 RESID 120 (Y): C 176.169 176.169 175.836 0.333 RESID 120 (Y): CA 59.682 59.682 59.896 -0.214 RESID 120 (Y): CB 37.180 37.180 38.296 -1.116 RESID 120 (Y): H 7.886 7.886 7.680 0.206 RESID 121 (N): N 115.992 115.992 113.395 2.597 RESID 121 (N): HA 4.885 4.885 4.808 0.077 RESID 121 (N): C 175.612 175.612 173.938 1.674 RESID 121 (N): CA 52.670 52.670 52.433 0.237 RESID 121 (N): CB 38.058 38.058 40.388 -2.330 RESID 121 (N): H 8.228 8.228 7.293 0.935 RESID 122 (T): N 109.094 109.094 113.709 -4.615 RESID 122 (T): HA 4.682 4.682 4.143 0.539 RESID 122 (T): C 175.844 175.844 173.339 2.505 RESID 122 (T): CA 61.815 61.815 63.115 -1.300 RESID 122 (T): CB 72.484 72.484 68.636 3.848 RESID 122 (T): H 7.649 7.649 7.770 -0.121 RESID 123 (T): N 112.067 112.067 115.834 -3.767 RESID 123 (T): HA 4.026 4.026 4.412 -0.386 RESID 123 (T): C 175.033 175.033 173.164 1.869 RESID 123 (T): CA 63.174 63.174 62.140 1.034 RESID 123 (T): CB 68.529 68.529 69.257 -0.728 RESID 123 (T): H 8.261 8.261 8.101 0.160 RESID 124 (F): N 118.139 118.139 119.861 -1.722 RESID 124 (F): HA 4.153 4.153 4.882 -0.729 RESID 124 (F): C 175.398 175.398 174.854 0.544 RESID 124 (F): CA 59.890 59.890 58.209 1.681 RESID 124 (F): CB 39.668 39.668 40.197 -0.529 RESID 124 (F): H 7.764 7.764 8.017 -0.253 RESID 125 (F): N 118.447 118.447 118.945 -0.498 RESID 125 (F): HA 4.662 4.662 5.032 -0.370 RESID 125 (F): CA 56.245 56.245 55.196 1.049 RESID 125 (F): CB 38.810 38.810 39.525 -0.715 RESID 125 (F): H 7.670 7.670 8.068 -0.398 RESID 126 (P): HA 4.398 4.398 4.309 0.089 RESID 126 (P): CA 62.432 62.432 63.949 -1.517 RESID 126 (P): CB 32.670 32.670 31.766 0.904 RESID 127 (K): N 118.753 118.753 119.211 -0.458 RESID 127 (K): HA 3.580 3.580 4.132 -0.552 RESID 127 (K): C 177.977 177.977 178.105 -0.128 RESID 127 (K): CA 60.279 60.279 58.382 1.897 RESID 127 (K): CB 31.599 31.599 31.969 -0.370 RESID 127 (K): H 8.565 8.565 8.347 0.218 RESID 128 (F): N 110.638 110.638 114.282 -3.644 RESID 128 (F): HA 4.481 4.481 4.693 -0.212 RESID 128 (F): C 173.946 173.946 175.158 -1.212 RESID 128 (F): CA 57.841 57.841 57.490 0.351 RESID 128 (F): CB 36.807 36.807 39.783 -2.976 RESID 128 (F): H 6.795 6.795 7.779 -0.984 RESID 129 (L): N 119.653 119.653 120.885 -1.232 RESID 129 (L): HA 4.710 4.710 4.222 0.488 RESID 129 (L): C 175.398 175.398 176.126 -0.728 RESID 129 (L): CA 53.169 53.169 53.037 0.132 RESID 129 (L): CB 44.901 44.901 41.654 3.248 RESID 129 (L): H 7.204 7.204 6.771 0.433 RESID 130 (R): N 116.807 116.807 121.488 -4.681 RESID 130 (R): HA 4.328 4.328 4.080 0.248 RESID 130 (R): C 177.099 177.099 175.016 2.083 RESID 130 (R): CA 55.250 55.250 56.301 -1.051 RESID 130 (R): CB 30.355 30.355 27.422 2.933 RESID 130 (R): H 7.090 7.090 7.834 -0.744 RESID 131 (C): N 117.271 117.271 123.203 -5.932 RESID 131 (C): HA 4.588 4.588 4.645 -0.057 RESID 131 (C): C 175.022 175.022 173.210 1.812 RESID 131 (C): CA 54.449 54.449 57.922 -3.473 RESID 131 (C): CB 34.958 34.958 30.268 4.690 RESID 131 (C): H 8.210 8.210 8.159 0.051 RESID 132 (N): N 120.232 120.232 126.460 -6.228 RESID 132 (N): HA 4.811 4.811 4.704 0.107 RESID 132 (N): C 175.080 175.080 174.429 0.651 RESID 132 (N): CA 53.188 53.188 53.525 -0.337 RESID 132 (N): CB 40.003 40.003 38.834 1.169 RESID 132 (N): H 7.801 7.801 8.427 -0.626 RESID 133 (E): N 123.435 123.435 124.896 -1.461 RESID 133 (E): HA 4.225 4.225 4.246 -0.021 RESID 133 (E): C 176.447 176.447 177.483 -1.036 RESID 133 (E): CA 57.928 57.928 57.866 0.062 RESID 133 (E): CB 29.822 29.822 30.555 -0.733 RESID 133 (E): H 9.086 9.086 8.442 0.644 RESID 134 (T): N 113.403 113.403 114.108 -0.705 RESID 134 (T): HA 3.964 3.964 4.092 -0.128 RESID 134 (T): C 174.853 174.853 175.522 -0.669 RESID 134 (T): CA 63.694 63.694 63.973 -0.279 RESID 134 (T): CB 68.841 68.841 68.621 0.220 RESID 134 (T): H 8.067 8.067 8.236 -0.169 RESID 135 (L): N 121.377 121.377 120.796 0.581 RESID 135 (L): HA 3.964 3.964 4.374 -0.410 RESID 135 (L): C 176.215 176.215 176.455 -0.240 RESID 135 (L): CA 55.656 55.656 55.631 0.025 RESID 135 (L): CB 42.291 42.291 42.452 -0.161 RESID 135 (L): H 7.448 7.448 7.754 -0.306 RESID 136 (F): N 117.704 117.704 119.827 -2.123 RESID 136 (F): HA 5.202 5.202 4.856 0.346 RESID 136 (F): C 179.412 179.412 174.108 5.304 RESID 136 (F): CA 53.495 53.495 54.662 -1.167 RESID 136 (F): CB 39.248 39.248 38.145 1.103 RESID 136 (F): H 7.542 7.542 8.526 -0.984 RESID 137 (P): HA 4.528 4.528 4.641 -0.114 RESID 137 (P): CA 62.949 62.949 63.266 -0.317 RESID 137 (P): CB 32.242 32.242 32.570 -0.328 RESID 138 (T): N 114.025 114.025 109.150 4.875 RESID 138 (T): HA 4.324 4.324 4.566 -0.242 RESID 138 (T): C 174.175 174.175 173.961 0.214 RESID 138 (T): CA 61.863 61.863 63.016 -1.153 RESID 138 (T): CB 69.742 69.742 70.196 -0.454 RESID 138 (T): H 8.452 8.452 8.713 -0.261 N HA C CA CB H RESID 14 (L): -0.286 -0.169 2.212 -0.111 -1.850 0.429 RESID 15 (V): -2.737 0.255 0.686 -0.636 0.467 0.054 RESID 16 (P): ----- -0.154 ----- -0.449 1.003 ----- RESID 17 (R): 0.414 -0.364 0.437 -0.370 -1.014 -0.086 RESID 18 (G): 2.491 ----- 0.761 1.382 ----- 0.464 RESID 19 (S): ----- 0.182 ----- -0.331 0.515 ----- RESID 20 (H): 4.916 0.745 -2.411 -3.224 3.333 0.195 RESID 21 (M): 6.260 0.626 -0.244 -4.038 0.224 0.174 RESID 22 (V): -3.948 0.530 0.751 -2.027 0.718 -0.445 RESID 23 (R): -3.729 -0.076 -0.937 -0.105 1.262 0.557 RESID 24 (R): 0.989 0.193 0.821 1.561 2.130 -0.117 RESID 25 (A): 1.835 -0.365 -2.091 0.821 2.340 -0.081 RESID 26 (R): -1.650 0.056 3.020 -0.089 -0.983 -0.332 RESID 27 (C): 3.393 0.348 0.853 -5.085 9.122 0.993 RESID 28 (Y): 0.465 0.031 ----- 0.849 1.152 0.054 RESID 29 (P): ----- -0.097 ----- -1.144 -0.555 ----- RESID 30 (T): -3.487 -0.157 -1.869 -2.760 1.017 -0.735 RESID 31 (S): 2.701 -0.034 0.516 -0.067 1.018 0.387 RESID 32 (N): -1.634 -0.177 -0.341 -0.001 -1.217 0.055 RESID 33 (A): -2.121 -0.122 1.902 -0.560 -0.025 0.209 RESID 34 (T): -3.921 0.281 2.288 -1.315 0.533 -0.063 RESID 35 (N): -2.483 -0.127 -0.711 -0.601 -2.825 -0.764 RESID 36 (T): -8.509 0.501 1.124 -2.539 1.119 -0.949 RESID 37 (C): -3.993 -0.769 -0.150 -3.171 17.017 0.187 RESID 38 (F): 2.210 -0.005 -0.039 0.590 -1.241 -0.158 RESID 39 (G): -2.452 ----- 0.562 -0.342 ----- -0.051 RESID 40 (S): 0.346 -0.039 0.131 0.208 -1.455 -0.017 RESID 41 (K): -0.158 0.026 0.263 -0.706 -0.363 0.278 RESID 42 (L): 2.454 -0.157 ----- 0.316 0.458 -0.016 RESID 43 (P): ----- 0.264 ----- -1.104 -2.177 ----- RESID 44 (Y): 2.967 -0.066 0.537 -1.817 -1.101 -0.261 RESID 45 (E): 0.874 -0.489 1.464 1.400 -0.027 -0.238 RESID 46 (L): -0.226 -0.402 -0.287 -0.292 -1.776 0.379 RESID 47 (S): -1.901 0.582 2.089 -3.841 -0.498 -0.463 RESID 48 (S): -8.586 -0.156 0.440 1.657 2.363 0.173 RESID 49 (L): -1.984 -0.014 1.211 -1.159 0.315 0.203 RESID 50 (D): -4.897 -0.294 -1.375 1.495 0.343 0.350 RESID 51 (L): -0.110 0.177 -0.617 -1.774 -3.505 1.076 RESID 52 (T): -2.584 -1.691 -0.177 -0.713 0.531 0.123 RESID 53 (D): ----- -0.332 ----- -0.331 0.985 ----- RESID 54 (F): -0.233 -0.057 0.999 0.735 -2.467 0.076 RESID 55 (H): -1.733 -0.225 0.401 0.101 -0.387 0.632 RESID 56 (T): -4.958 0.209 -0.420 -2.351 3.228 -0.388 RESID 57 (E): -2.245 -0.242 0.034 -0.617 0.298 0.119 RESID 58 (K): 3.810 -0.041 -1.006 0.271 0.493 0.655 RESID 59 (E): -2.473 -0.208 -0.464 0.119 0.969 -0.115 RESID 60 (L): -2.269 0.904 -0.362 1.549 0.954 -0.103 RESID 61 (N): 0.702 -0.241 0.159 1.089 0.667 0.345 RESID 62 (D): 1.146 -0.148 0.525 0.883 -1.031 0.271 RESID 63 (K): -1.007 -0.054 1.301 -2.865 -1.412 -0.030 RESID 64 (L): -0.301 -0.507 -0.029 -0.748 -0.497 0.522 RESID 65 (N): -2.872 0.379 0.711 -0.678 0.532 -0.329 RESID 66 (D): 0.827 0.132 0.350 -0.742 -1.118 -0.201 RESID 67 (Y): -4.516 0.095 -1.336 1.438 -0.532 0.377 RESID 68 (Y): -1.410 0.523 0.354 -0.290 0.027 -0.676 RESID 69 (A): -0.977 0.053 0.433 -0.610 0.486 -0.234 RESID 70 (L): -1.950 -0.219 -0.786 -0.385 -0.944 -0.196 RESID 71 (K): 0.051 -0.308 -0.749 0.218 0.388 -0.865 RESID 72 (H): -4.929 0.054 -1.962 -1.359 -0.007 -0.641 RESID 73 (V): 1.405 0.170 ----- -1.307 -1.843 0.030 RESID 74 (P): ----- -0.424 ----- 1.341 -0.081 ----- RESID 75 (K): -1.266 -0.097 2.202 0.844 0.074 0.475 RESID 76 (C): 1.401 -0.412 -0.692 -1.672 11.892 -0.108 RESID 77 (W): -2.597 -0.053 0.108 -0.451 0.154 0.262 RESID 78 (A): -4.518 -0.057 -0.520 0.109 0.554 -0.234 RESID 79 (A): -4.178 -0.050 1.034 -0.698 0.795 -1.256 RESID 80 (I): -1.591 -0.246 0.495 2.530 0.432 1.195 RESID 81 (Q): 0.259 -0.704 -1.661 0.251 -1.093 -0.084 RESID 82 (P): ----- -0.153 ----- 0.813 -0.971 ----- RESID 83 (F): -0.269 -0.051 -0.347 1.828 0.754 -1.090 RESID 84 (L): -3.047 -0.114 2.106 0.113 1.158 0.655 RESID 85 (C): -1.449 -0.167 -1.156 -4.057 13.052 0.542 RESID 86 (A): 0.787 -0.377 0.135 0.577 0.603 0.176 RESID 87 (V): -0.909 0.340 -0.227 0.155 1.150 0.285 RESID 88 (F): 0.050 -0.495 0.666 1.331 0.224 1.464 RESID 89 (K): -3.708 -0.021 9.770 -0.104 1.026 0.059 RESID 90 (P): ----- -0.032 ----- 0.262 -0.135 ----- RESID 91 (K): 2.941 -0.340 -1.461 2.646 -1.790 0.528 RESID 92 (C): 0.546 0.249 -1.705 -4.330 13.015 -1.577 RESID 93 (E): -1.780 -0.296 -1.561 0.619 0.874 0.941 RESID 94 (K): 1.761 -0.177 -0.170 0.461 -1.205 -0.028 RESID 95 (I): 1.340 -0.079 0.370 0.199 1.565 0.368 RESID 96 (N): -0.006 -0.187 0.380 0.368 -0.811 0.107 RESID 97 (G): -1.251 ----- 0.040 0.302 ----- 0.322 RESID 98 (E): -0.450 0.095 -0.733 -0.056 1.497 -0.226 RESID 99 (D): -1.177 -0.223 0.725 -0.440 1.181 -0.306 RESID 100 (M): 0.195 -0.537 -1.826 -0.102 -1.310 0.023 RESID 101 (V): 6.270 0.116 -0.809 -1.197 0.210 0.701 RESID 102 (Y): 5.424 -0.350 0.522 0.424 -1.665 -0.327 RESID 103 (L): 0.291 -0.175 ----- 0.883 1.042 0.294 RESID 104 (P): ----- 0.205 ----- -1.192 0.058 ----- RESID 105 (S): -4.475 0.156 -0.105 -1.846 0.228 -0.798 RESID 106 (Y): 2.081 -0.395 1.246 1.895 0.041 -0.489 RESID 107 (E): -1.706 0.281 -0.890 -0.399 0.059 0.529 RESID 108 (M): -1.260 -0.355 -2.080 0.867 1.703 -0.532 RESID 109 (C): -1.990 0.003 2.027 -1.689 9.103 -0.821 RESID 110 (R): 4.320 -0.605 0.954 0.680 -0.757 1.395 RESID 111 (I): -3.578 0.044 -2.306 0.032 1.666 -0.297 RESID 112 (T): -2.815 -0.442 0.419 1.421 2.354 -0.413 RESID 113 (M): 2.234 -1.157 1.280 2.705 -1.370 -0.319 RESID 114 (E): 0.083 -0.652 ----- 6.821 -3.529 0.207 RESID 115 (P): ----- -0.321 ----- 1.265 -1.393 ----- RESID 116 (C): -4.993 -0.113 -1.435 -4.442 12.175 -0.886 RESID 117 (R): -1.437 -1.033 1.537 0.458 -0.768 -1.595 RESID 118 (I): 0.036 -0.421 0.617 1.663 -0.145 0.015 RESID 119 (L): 2.418 0.034 1.528 1.456 1.258 0.135 RESID 120 (Y): 5.503 -0.036 0.333 -0.214 -1.116 0.206 RESID 121 (N): 2.597 0.077 1.674 0.237 -2.330 0.935 RESID 122 (T): -4.615 0.539 2.505 -1.300 3.848 -0.121 RESID 123 (T): -3.767 -0.386 1.869 1.034 -0.728 0.160 RESID 124 (F): -1.722 -0.729 0.544 1.681 -0.529 -0.253 RESID 125 (F): -0.498 -0.370 ----- 1.049 -0.715 -0.398 RESID 126 (P): ----- 0.089 ----- -1.517 0.904 ----- RESID 127 (K): -0.458 -0.552 -0.128 1.897 -0.370 0.218 RESID 128 (F): -3.644 -0.212 -1.212 0.351 -2.976 -0.984 RESID 129 (L): -1.232 0.488 -0.728 0.132 3.248 0.433 RESID 130 (R): -4.681 0.248 2.083 -1.051 2.933 -0.744 RESID 131 (C): -5.932 -0.057 1.812 -3.473 4.690 0.051 RESID 132 (N): -6.228 0.107 0.651 -0.337 1.169 -0.626 RESID 133 (E): -1.461 -0.021 -1.036 0.062 -0.733 0.644 RESID 134 (T): -0.705 -0.128 -0.669 -0.279 0.220 -0.169 RESID 135 (L): 0.581 -0.410 -0.240 0.025 -0.161 -0.306 RESID 136 (F): -2.123 0.346 5.304 -1.167 1.103 -0.984 RESID 137 (P): ----- -0.114 ----- -0.317 -0.328 ----- RESID 138 (T): 4.875 -0.242 0.214 -1.153 -0.454 -0.261 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 114 Average Difference: 0.833 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 130 Average Difference: 0.093 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.585 ppm Count: 108 Average Difference: -0.292 +/- 1.565 ppm DATA CS_STAT_INFO CA RMS: 1.640 ppm Count: 126 Average Difference: 0.219 +/- 1.632 ppm DATA CS_STAT_INFO CB RMS: 3.296 ppm Count: 122 Average Difference: -0.784 +/- 3.214 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 114 Average Difference: 0.020 +/- 0.555 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 109.562 0.838 RESID 13 (G): C 173.560 173.560 172.485 1.075 RESID 13 (G): CA 45.111 45.111 44.911 0.200 RESID 13 (G): H 8.335 8.335 8.278 0.057 RESID 14 (L): N 121.222 121.222 121.338 -0.116 RESID 14 (L): HA 4.378 4.378 4.647 -0.269 RESID 14 (L): C 177.119 177.119 175.066 2.053 RESID 14 (L): CA 54.838 54.838 54.644 0.194 RESID 14 (L): CB 42.429 42.429 45.079 -2.650 RESID 14 (L): H 7.915 7.915 8.109 -0.194 RESID 15 (V): N 123.222 123.222 121.927 1.295 RESID 15 (V): HA 4.335 4.335 4.545 -0.210 RESID 15 (V): C 175.602 175.602 174.258 1.344 RESID 15 (V): CA 59.375 59.375 59.672 -0.297 RESID 15 (V): CB 33.197 33.197 35.012 -1.815 RESID 15 (V): H 8.297 8.297 8.234 0.063 RESID 16 (P): HA 4.379 4.379 4.289 0.090 RESID 16 (P): CA 62.925 62.925 64.012 -1.087 RESID 16 (P): CB 32.043 32.043 32.200 -0.158 RESID 17 (R): N 122.742 122.742 120.510 2.232 RESID 17 (R): HA 4.219 4.219 4.081 0.138 RESID 17 (R): C 176.586 176.586 175.449 1.137 RESID 17 (R): CA 55.479 55.479 56.700 -1.221 RESID 17 (R): CB 30.889 30.889 30.362 0.527 RESID 17 (R): H 8.469 8.469 7.878 0.591 RESID 18 (G): N 111.993 111.993 112.582 -0.589 RESID 18 (G): C 174.453 174.453 174.732 -0.279 RESID 18 (G): CA 45.670 45.670 44.377 1.293 RESID 18 (G): H 8.538 8.538 8.194 0.344 RESID 19 (S): HA 4.318 4.318 4.220 0.098 RESID 19 (S): CA 58.480 58.480 59.276 -0.796 RESID 19 (S): CB 63.535 63.535 63.584 -0.049 RESID 20 (H): N 120.039 120.039 118.447 1.592 RESID 20 (H): HA 4.678 4.678 4.770 -0.092 RESID 20 (H): C 174.263 174.263 175.018 -0.755 RESID 20 (H): CA 55.889 55.889 54.460 1.429 RESID 20 (H): CB 32.027 32.027 28.843 3.184 RESID 20 (H): H 8.344 8.344 7.635 0.709 RESID 21 (M): N 120.453 120.453 117.475 2.978 RESID 21 (M): HA 4.676 4.676 4.016 0.660 RESID 21 (M): C 174.808 174.808 173.908 0.900 RESID 21 (M): CA 54.232 54.232 56.780 -2.548 RESID 21 (M): CB 32.377 32.377 32.255 0.122 RESID 21 (M): H 8.587 8.587 7.662 0.925 RESID 22 (V): N 112.794 112.794 120.265 -7.471 RESID 22 (V): HA 5.297 5.297 4.945 0.352 RESID 22 (V): C 175.218 175.218 173.885 1.333 RESID 22 (V): CA 57.885 57.885 59.994 -2.109 RESID 22 (V): CB 35.895 35.895 35.920 -0.025 RESID 22 (V): H 7.805 7.805 8.095 -0.290 RESID 23 (R): N 117.854 117.854 122.081 -4.227 RESID 23 (R): HA 4.578 4.578 4.730 -0.152 RESID 23 (R): C 174.128 174.128 174.354 -0.226 RESID 23 (R): CA 54.192 54.192 54.596 -0.404 RESID 23 (R): CB 34.757 34.757 33.488 1.269 RESID 23 (R): H 8.430 8.430 7.954 0.476 RESID 24 (R): N 124.928 124.928 123.643 1.285 RESID 24 (R): HA 4.619 4.619 4.575 0.044 RESID 24 (R): C 176.265 176.265 175.771 0.494 RESID 24 (R): CA 57.824 57.824 55.788 2.036 RESID 24 (R): CB 29.913 29.913 28.041 1.871 RESID 24 (R): H 8.569 8.569 8.692 -0.123 RESID 25 (A): N 127.390 127.390 125.147 2.243 RESID 25 (A): HA 4.379 4.379 4.383 -0.004 RESID 25 (A): C 174.173 174.173 176.588 -2.415 RESID 25 (A): CA 51.382 51.382 51.238 0.144 RESID 25 (A): CB 23.050 23.050 20.330 2.720 RESID 25 (A): H 8.082 8.082 8.025 0.057 RESID 26 (R): N 116.820 116.820 118.509 -1.689 RESID 26 (R): HA 4.692 4.692 4.414 0.278 RESID 26 (R): C 177.847 177.847 175.040 2.807 RESID 26 (R): CA 55.271 55.271 55.672 -0.401 RESID 26 (R): CB 31.215 31.215 31.529 -0.314 RESID 26 (R): H 8.133 8.133 8.426 -0.293 RESID 27 (C): N 126.567 126.567 118.506 8.061 RESID 27 (C): HA 5.732 5.732 5.073 0.659 RESID 27 (C): C 175.288 175.288 172.760 2.528 RESID 27 (C): CA 51.785 51.785 58.305 -6.520 RESID 27 (C): CB 38.246 38.246 29.480 8.766 RESID 27 (C): H 9.709 9.709 8.221 1.488 RESID 28 (Y): N 120.309 120.309 123.751 -3.442 RESID 28 (Y): HA 5.079 5.079 5.155 -0.076 RESID 28 (Y): CA 54.951 54.951 54.095 0.856 RESID 28 (Y): CB 39.807 39.807 39.119 0.688 RESID 28 (Y): H 8.870 8.870 8.821 0.049 RESID 29 (P): HA 4.836 4.836 4.793 0.043 RESID 29 (P): CA 61.773 61.773 62.777 -1.004 RESID 29 (P): CB 31.173 31.173 32.055 -0.882 RESID 30 (T): N 115.177 115.177 120.744 -5.567 RESID 30 (T): HA 4.253 4.253 4.290 -0.037 RESID 30 (T): C 173.688 173.688 175.213 -1.525 RESID 30 (T): CA 61.324 61.324 64.539 -3.215 RESID 30 (T): CB 70.191 70.191 69.394 0.797 RESID 30 (T): H 7.978 7.978 8.776 -0.798 RESID 31 (S): N 116.822 116.822 114.086 2.736 RESID 31 (S): HA 4.702 4.702 4.665 0.037 RESID 31 (S): C 175.079 175.079 174.621 0.458 RESID 31 (S): CA 57.057 57.057 56.692 0.365 RESID 31 (S): CB 66.020 66.020 65.023 0.997 RESID 31 (S): H 8.451 8.451 8.078 0.373 RESID 32 (N): N 118.803 118.803 119.940 -1.137 RESID 32 (N): HA 4.385 4.385 4.499 -0.114 RESID 32 (N): C 175.705 175.705 175.807 -0.102 RESID 32 (N): CA 55.564 55.564 55.736 -0.172 RESID 32 (N): CB 37.637 37.637 38.490 -0.853 RESID 32 (N): H 8.802 8.802 8.787 0.015 RESID 33 (A): N 118.571 118.571 120.300 -1.729 RESID 33 (A): HA 4.262 4.262 4.355 -0.093 RESID 33 (A): C 179.229 179.229 176.784 2.445 RESID 33 (A): CA 53.087 53.087 52.953 0.134 RESID 33 (A): CB 19.563 19.563 19.836 -0.273 RESID 33 (A): H 8.004 8.004 8.155 -0.151 RESID 34 (T): N 106.312 106.312 110.881 -4.569 RESID 34 (T): HA 4.581 4.581 4.281 0.300 RESID 34 (T): C 175.334 175.334 172.723 2.611 RESID 34 (T): CA 60.586 60.586 61.752 -1.165 RESID 34 (T): CB 70.195 70.195 69.584 0.611 RESID 34 (T): H 7.551 7.551 7.570 -0.019 RESID 35 (N): N 122.599 122.599 124.755 -2.156 RESID 35 (N): HA 4.528 4.528 4.539 -0.011 RESID 35 (N): C 174.221 174.221 174.389 -0.168 RESID 35 (N): CA 52.790 52.790 54.300 -1.510 RESID 35 (N): CB 36.768 36.768 39.440 -2.672 RESID 35 (N): H 7.897 7.897 8.563 -0.666 RESID 36 (T): N 107.151 107.151 116.259 -9.108 RESID 36 (T): HA 4.979 4.979 4.459 0.520 RESID 36 (T): C 173.651 173.651 172.390 1.261 RESID 36 (T): CA 59.011 59.011 61.658 -2.647 RESID 36 (T): CB 72.745 72.745 71.595 1.150 RESID 36 (T): H 7.490 7.490 8.453 -0.963 RESID 37 (C): N 118.809 118.809 124.058 -5.249 RESID 37 (C): HA 4.095 4.095 4.811 -0.716 RESID 37 (C): C 173.688 173.688 173.564 0.124 RESID 37 (C): CA 55.634 55.634 58.652 -3.018 RESID 37 (C): CB 45.854 45.854 28.845 17.009 RESID 37 (C): H 8.632 8.632 8.548 0.084 RESID 38 (F): N 128.190 128.190 124.309 3.881 RESID 38 (F): HA 4.275 4.275 4.216 0.059 RESID 38 (F): C 176.261 176.261 176.806 -0.545 RESID 38 (F): CA 59.067 59.067 57.871 1.196 RESID 38 (F): CB 36.576 36.576 37.476 -0.900 RESID 38 (F): H 9.018 9.018 9.283 -0.265 RESID 39 (G): N 104.504 104.504 107.234 -2.730 RESID 39 (G): C 174.173 174.173 174.568 -0.395 RESID 39 (G): CA 45.112 45.112 45.415 -0.303 RESID 39 (G): H 8.566 8.566 8.525 0.041 RESID 40 (S): N 116.201 116.201 120.988 -4.787 RESID 40 (S): HA 4.529 4.529 4.346 0.183 RESID 40 (S): C 173.873 173.873 174.164 -0.291 RESID 40 (S): CA 57.436 57.436 59.021 -1.585 RESID 40 (S): CB 63.718 63.718 63.708 0.010 RESID 40 (S): H 7.533 7.533 8.086 -0.553 RESID 41 (K): N 127.456 127.456 127.192 0.264 RESID 41 (K): HA 4.056 4.056 4.109 -0.053 RESID 41 (K): C 176.632 176.632 176.253 0.379 RESID 41 (K): CA 56.409 56.409 56.572 -0.163 RESID 41 (K): CB 32.169 32.169 32.855 -0.686 RESID 41 (K): H 8.768 8.768 8.393 0.375 RESID 42 (L): N 128.016 128.016 124.244 3.772 RESID 42 (L): HA 4.120 4.120 4.230 -0.110 RESID 42 (L): CA 52.010 52.010 51.338 0.672 RESID 42 (L): CB 40.680 40.680 40.280 0.400 RESID 42 (L): H 8.304 8.304 8.134 0.170 RESID 43 (P): HA 4.453 4.453 4.196 0.257 RESID 43 (P): CA 62.807 62.807 63.826 -1.019 RESID 43 (P): CB 29.625 29.625 31.828 -2.203 RESID 44 (Y): N 116.871 116.871 114.141 2.730 RESID 44 (Y): HA 4.689 4.689 4.829 -0.140 RESID 44 (Y): C 175.239 175.239 175.134 0.105 RESID 44 (Y): CA 53.718 53.718 54.705 -0.987 RESID 44 (Y): CB 38.637 38.637 39.714 -1.077 RESID 44 (Y): H 6.311 6.311 6.463 -0.152 RESID 45 (E): N 118.221 118.221 119.540 -1.319 RESID 45 (E): HA 4.138 4.138 4.609 -0.471 RESID 45 (E): C 176.282 176.282 174.993 1.289 RESID 45 (E): CA 57.502 57.502 56.097 1.405 RESID 45 (E): CB 31.105 31.105 30.574 0.531 RESID 45 (E): H 8.591 8.591 8.880 -0.289 RESID 46 (L): N 119.826 119.826 119.396 0.430 RESID 46 (L): HA 4.974 4.974 5.204 -0.230 RESID 46 (L): C 175.420 175.420 176.138 -0.718 RESID 46 (L): CA 53.202 53.202 53.553 -0.351 RESID 46 (L): CB 43.587 43.587 45.174 -1.587 RESID 46 (L): H 8.176 8.176 7.699 0.477 RESID 47 (S): N 111.561 111.561 113.354 -1.793 RESID 47 (S): HA 5.020 5.020 4.558 0.462 RESID 47 (S): C 173.833 173.833 172.070 1.763 RESID 47 (S): CA 53.006 53.006 56.895 -3.889 RESID 47 (S): CB 64.691 64.691 65.030 -0.339 RESID 47 (S): H 7.924 7.924 8.404 -0.480 RESID 48 (S): N 111.459 111.459 120.302 -8.843 RESID 48 (S): HA 4.841 4.841 4.772 0.069 RESID 48 (S): C 175.602 175.602 174.767 0.835 RESID 48 (S): CA 57.388 57.388 56.950 0.438 RESID 48 (S): CB 66.333 66.333 63.323 3.010 RESID 48 (S): H 8.628 8.628 8.687 -0.059 RESID 49 (L): N 128.995 128.995 130.212 -1.217 RESID 49 (L): HA 4.383 4.383 4.349 0.034 RESID 49 (L): C 179.571 179.571 178.227 1.344 RESID 49 (L): CA 56.032 56.032 57.510 -1.478 RESID 49 (L): CB 41.904 41.904 41.627 0.278 RESID 49 (L): H 9.519 9.519 9.345 0.174 RESID 50 (D): N 115.013 115.013 119.308 -4.295 RESID 50 (D): HA 4.168 4.168 4.364 -0.196 RESID 50 (D): C 176.486 176.486 178.831 -2.345 RESID 50 (D): CA 58.352 58.352 56.842 1.510 RESID 50 (D): CB 41.259 41.259 40.612 0.647 RESID 50 (D): H 8.191 8.191 8.156 0.035 RESID 51 (L): N 118.298 118.298 118.599 -0.301 RESID 51 (L): HA 4.329 4.329 4.095 0.234 RESID 51 (L): C 175.556 175.556 177.004 -1.448 RESID 51 (L): CA 54.483 54.483 56.637 -2.154 RESID 51 (L): CB 39.219 39.219 42.674 -3.455 RESID 51 (L): H 8.732 8.732 7.706 1.026 RESID 52 (T): N 106.427 106.427 109.593 -3.166 RESID 52 (T): HA 2.784 2.784 4.455 -1.671 RESID 52 (T): C 172.812 172.812 173.430 -0.618 RESID 52 (T): CA 58.759 58.759 60.469 -1.710 RESID 52 (T): CB 71.985 71.985 71.062 0.923 RESID 52 (T): H 7.574 7.574 7.503 0.071 RESID 53 (D): HA 4.398 4.398 4.667 -0.269 RESID 53 (D): CA 52.757 52.757 52.661 0.096 RESID 53 (D): CB 40.737 40.737 39.340 1.397 RESID 54 (F): N 117.929 117.929 117.123 0.806 RESID 54 (F): HA 4.498 4.498 4.635 -0.137 RESID 54 (F): C 176.169 176.169 175.092 1.077 RESID 54 (F): CA 57.477 57.477 56.416 1.061 RESID 54 (F): CB 39.270 39.270 41.145 -1.875 RESID 54 (F): H 7.575 7.575 7.202 0.373 RESID 55 (H): N 115.333 115.333 116.885 -1.552 RESID 55 (H): HA 4.585 4.585 4.850 -0.265 RESID 55 (H): C 175.080 175.080 174.174 0.906 RESID 55 (H): CA 56.439 56.439 55.719 0.720 RESID 55 (H): CB 31.104 31.104 31.146 -0.042 RESID 55 (H): H 9.230 9.230 8.754 0.476 RESID 56 (T): N 106.891 106.891 111.691 -4.800 RESID 56 (T): HA 4.528 4.528 4.289 0.239 RESID 56 (T): C 173.696 173.696 174.147 -0.451 RESID 56 (T): CA 58.725 58.725 60.386 -1.661 RESID 56 (T): CB 72.851 72.851 70.030 2.821 RESID 56 (T): H 7.343 7.343 7.417 -0.074 RESID 57 (E): N 121.798 121.798 122.423 -0.625 RESID 57 (E): HA 3.611 3.611 4.021 -0.410 RESID 57 (E): C 178.417 178.417 178.131 0.286 RESID 57 (E): CA 59.380 59.380 59.814 -0.434 RESID 57 (E): CB 29.873 29.873 29.736 0.137 RESID 57 (E): H 8.841 8.841 8.803 0.038 RESID 58 (K): N 121.091 121.091 118.432 2.659 RESID 58 (K): HA 3.903 3.903 3.955 -0.052 RESID 58 (K): C 177.745 177.745 178.605 -0.860 RESID 58 (K): CA 59.470 59.470 59.126 0.344 RESID 58 (K): CB 32.130 32.130 31.446 0.684 RESID 58 (K): H 8.307 8.307 7.598 0.709 RESID 59 (E): N 117.790 117.790 119.332 -1.542 RESID 59 (E): HA 3.852 3.852 3.919 -0.067 RESID 59 (E): C 178.051 178.051 178.115 -0.064 RESID 59 (E): CA 59.094 59.094 59.702 -0.608 RESID 59 (E): CB 30.468 30.468 29.027 1.440 RESID 59 (E): H 7.537 7.537 7.556 -0.019 RESID 60 (L): N 118.763 118.763 120.920 -2.157 RESID 60 (L): HA 3.211 3.211 2.907 0.304 RESID 60 (L): C 178.070 178.070 178.304 -0.234 RESID 60 (L): CA 59.007 59.007 57.079 1.928 RESID 60 (L): CB 42.750 42.750 41.762 0.988 RESID 60 (L): H 7.321 7.321 7.114 0.207 RESID 61 (N): N 116.987 116.987 116.277 0.710 RESID 61 (N): HA 4.127 4.127 4.270 -0.143 RESID 61 (N): C 177.689 177.689 177.017 0.672 RESID 61 (N): CA 57.310 57.310 56.247 1.063 RESID 61 (N): CB 39.288 39.288 38.503 0.785 RESID 61 (N): H 8.335 8.335 7.984 0.351 RESID 62 (D): N 120.935 120.935 118.615 2.320 RESID 62 (D): HA 4.306 4.306 4.573 -0.267 RESID 62 (D): C 178.868 178.868 178.113 0.755 RESID 62 (D): CA 57.510 57.510 56.379 1.131 RESID 62 (D): CB 39.596 39.596 40.889 -1.293 RESID 62 (D): H 8.376 8.376 7.881 0.495 RESID 63 (K): N 119.626 119.626 121.658 -2.032 RESID 63 (K): HA 4.168 4.168 4.145 0.023 RESID 63 (K): C 179.458 179.458 178.592 0.866 RESID 63 (K): CA 55.698 55.698 58.467 -2.769 RESID 63 (K): CB 31.082 31.082 31.573 -0.491 RESID 63 (K): H 7.748 7.748 7.657 0.091 RESID 64 (L): N 120.255 120.255 119.582 0.673 RESID 64 (L): HA 3.688 3.688 3.887 -0.199 RESID 64 (L): C 178.732 178.732 178.327 0.405 RESID 64 (L): CA 57.722 57.722 57.834 -0.112 RESID 64 (L): CB 41.236 41.236 40.832 0.404 RESID 64 (L): H 8.221 8.221 7.577 0.644 RESID 65 (N): N 113.630 113.630 118.027 -4.397 RESID 65 (N): HA 4.580 4.580 4.503 0.077 RESID 65 (N): C 178.394 178.394 177.622 0.772 RESID 65 (N): CA 55.628 55.628 56.778 -1.150 RESID 65 (N): CB 38.269 38.269 38.057 0.212 RESID 65 (N): H 7.482 7.482 7.930 -0.448 RESID 66 (D): N 120.683 120.683 119.661 1.022 RESID 66 (D): HA 4.482 4.482 4.462 0.020 RESID 66 (D): C 179.095 179.095 178.762 0.333 RESID 66 (D): CA 56.623 56.623 57.547 -0.924 RESID 66 (D): CB 39.883 39.883 41.026 -1.143 RESID 66 (D): H 7.834 7.834 8.368 -0.534 RESID 67 (Y): N 116.512 116.512 120.212 -3.700 RESID 67 (Y): HA 3.984 3.984 4.368 -0.384 RESID 67 (Y): C 176.554 176.554 177.897 -1.343 RESID 67 (Y): CA 62.142 62.142 60.486 1.656 RESID 67 (Y): CB 37.436 37.436 38.296 -0.860 RESID 67 (Y): H 8.132 8.132 7.714 0.418 RESID 68 (Y): N 118.786 118.786 120.949 -2.163 RESID 68 (Y): HA 3.632 3.632 3.221 0.411 RESID 68 (Y): C 177.915 177.915 177.853 0.062 RESID 68 (Y): CA 61.395 61.395 61.822 -0.427 RESID 68 (Y): CB 37.345 37.345 37.233 0.112 RESID 68 (Y): H 7.558 7.558 8.354 -0.796 RESID 69 (A): N 120.715 120.715 122.104 -1.389 RESID 69 (A): HA 3.935 3.935 3.996 -0.061 RESID 69 (A): C 179.390 179.390 179.295 0.095 RESID 69 (A): CA 54.015 54.015 54.780 -0.765 RESID 69 (A): CB 18.529 18.529 17.786 0.743 RESID 69 (A): H 7.453 7.453 7.789 -0.336 RESID 70 (L): N 117.212 117.212 119.276 -2.064 RESID 70 (L): HA 3.765 3.765 3.926 -0.161 RESID 70 (L): C 177.280 177.280 178.056 -0.776 RESID 70 (L): CA 56.634 56.634 56.859 -0.225 RESID 70 (L): CB 41.045 41.045 41.840 -0.795 RESID 70 (L): H 7.764 7.764 8.047 -0.283 RESID 71 (K): N 118.756 118.756 118.740 0.016 RESID 71 (K): HA 3.039 3.039 3.669 -0.630 RESID 71 (K): C 177.121 177.121 177.864 -0.743 RESID 71 (K): CA 58.865 58.865 58.885 -0.020 RESID 71 (K): CB 31.247 31.247 31.240 0.007 RESID 71 (K): H 7.001 7.001 8.086 -1.085 RESID 72 (H): N 113.331 113.331 117.617 -4.286 RESID 72 (H): HA 4.304 4.304 4.277 0.027 RESID 72 (H): C 174.232 174.232 175.904 -1.672 RESID 72 (H): CA 57.245 57.245 58.834 -1.589 RESID 72 (H): CB 30.221 30.221 30.126 0.095 RESID 72 (H): H 6.973 6.973 7.668 -0.695 RESID 73 (V): N 121.486 121.486 120.220 1.266 RESID 73 (V): HA 4.531 4.531 4.448 0.083 RESID 73 (V): CA 59.159 59.159 58.345 0.814 RESID 73 (V): CB 30.604 30.604 32.459 -1.855 RESID 73 (V): H 7.821 7.821 7.976 -0.155 RESID 74 (P): HA 4.070 4.070 4.701 -0.631 RESID 74 (P): CA 66.637 66.637 65.284 1.353 RESID 74 (P): CB 32.212 32.212 32.300 -0.087 RESID 75 (K): N 116.832 116.832 120.249 -3.417 RESID 75 (K): HA 4.099 4.099 4.167 -0.068 RESID 75 (K): C 180.048 180.048 178.110 1.938 RESID 75 (K): CA 59.398 59.398 59.301 0.097 RESID 75 (K): CB 31.296 31.296 31.756 -0.460 RESID 75 (K): H 9.234 9.234 8.651 0.583 RESID 76 (C): N 116.333 116.333 117.311 -0.978 RESID 76 (C): HA 4.320 4.320 4.599 -0.279 RESID 76 (C): C 175.012 175.012 176.568 -1.556 RESID 76 (C): CA 58.297 58.297 60.651 -2.353 RESID 76 (C): CB 38.803 38.803 26.334 12.469 RESID 76 (C): H 7.496 7.496 8.150 -0.654 RESID 77 (W): N 119.987 119.987 123.199 -3.212 RESID 77 (W): HA 4.452 4.452 4.301 0.151 RESID 77 (W): C 177.462 177.462 177.874 -0.412 RESID 77 (W): CA 58.821 58.821 59.941 -1.121 RESID 77 (W): CB 30.425 30.425 29.263 1.162 RESID 77 (W): H 8.254 8.254 8.456 -0.202 RESID 78 (A): N 116.093 116.093 120.855 -4.762 RESID 78 (A): HA 3.736 3.736 3.532 0.204 RESID 78 (A): C 178.845 178.845 178.625 0.220 RESID 78 (A): CA 54.188 54.188 54.348 -0.160 RESID 78 (A): CB 18.323 18.323 17.608 0.715 RESID 78 (A): H 7.968 7.968 7.983 -0.015 RESID 79 (A): N 116.351 116.351 120.235 -3.884 RESID 79 (A): HA 4.147 4.147 4.121 0.026 RESID 79 (A): C 178.414 178.414 177.954 0.460 RESID 79 (A): CA 53.243 53.243 53.619 -0.376 RESID 79 (A): CB 19.832 19.832 18.678 1.154 RESID 79 (A): H 6.929 6.929 7.808 -0.879 RESID 80 (I): N 115.150 115.150 117.478 -2.328 RESID 80 (I): HA 4.218 4.218 4.141 0.077 RESID 80 (I): C 176.350 176.350 176.280 0.070 RESID 80 (I): CA 62.069 62.069 60.082 1.987 RESID 80 (I): CB 39.375 39.375 37.877 1.498 RESID 80 (I): H 8.695 8.695 7.500 1.195 RESID 81 (Q): N 122.564 122.564 121.428 1.136 RESID 81 (Q): HA 3.332 3.332 4.005 -0.673 RESID 81 (Q): C 173.470 173.470 175.259 -1.789 RESID 81 (Q): CA 61.829 61.829 61.166 0.663 RESID 81 (Q): CB 25.973 25.973 27.008 -1.034 RESID 81 (Q): H 7.315 7.315 7.352 -0.037 RESID 82 (P): HA 4.076 4.076 4.220 -0.144 RESID 82 (P): CA 65.894 65.894 64.687 1.207 RESID 82 (P): CB 30.481 30.481 31.554 -1.073 RESID 83 (F): N 119.137 119.137 118.050 1.087 RESID 83 (F): HA 4.289 4.289 4.380 -0.091 RESID 83 (F): C 175.919 175.919 175.610 0.309 RESID 83 (F): CA 59.712 59.712 56.823 2.889 RESID 83 (F): CB 39.329 39.329 39.209 0.120 RESID 83 (F): H 6.892 6.892 7.766 -0.874 RESID 84 (L): N 116.693 116.693 119.695 -3.002 RESID 84 (L): HA 3.611 3.611 3.198 0.413 RESID 84 (L): C 180.297 180.297 177.445 2.852 RESID 84 (L): CA 57.952 57.952 57.341 0.611 RESID 84 (L): CB 41.645 41.645 40.569 1.075 RESID 84 (L): H 8.589 8.589 7.722 0.867 RESID 85 (C): N 115.085 115.085 114.674 0.411 RESID 85 (C): HA 4.127 4.127 4.261 -0.134 RESID 85 (C): C 175.556 175.556 176.336 -0.780 RESID 85 (C): CA 57.678 57.678 60.287 -2.609 RESID 85 (C): CB 39.396 39.396 27.312 12.084 RESID 85 (C): H 8.001 8.001 7.216 0.785 RESID 86 (A): N 121.743 121.743 121.740 0.003 RESID 86 (A): HA 3.922 3.922 4.289 -0.367 RESID 86 (A): C 177.745 177.745 177.122 0.623 RESID 86 (A): CA 54.306 54.306 53.654 0.652 RESID 86 (A): CB 18.778 18.778 18.462 0.316 RESID 86 (A): H 7.671 7.671 7.515 0.156 RESID 87 (V): N 115.667 115.667 115.377 0.290 RESID 87 (V): HA 3.735 3.735 3.491 0.244 RESID 87 (V): C 175.806 175.806 175.060 0.746 RESID 87 (V): CA 64.622 64.622 62.827 1.795 RESID 87 (V): CB 32.936 32.936 31.533 1.403 RESID 87 (V): H 7.460 7.460 7.084 0.376 RESID 88 (F): N 115.306 115.306 117.213 -1.907 RESID 88 (F): HA 4.048 4.048 4.669 -0.621 RESID 88 (F): C 176.192 176.192 175.768 0.424 RESID 88 (F): CA 60.420 60.420 58.286 2.134 RESID 88 (F): CB 40.182 40.182 40.221 -0.039 RESID 88 (F): H 8.930 8.930 6.982 1.948 RESID 89 (K): N 115.470 115.470 119.763 -4.293 RESID 89 (K): HA 4.816 4.816 4.830 -0.014 RESID 89 (K): C 184.176 184.176 174.027 10.149 RESID 89 (K): CA 53.428 53.428 52.560 0.868 RESID 89 (K): CB 33.274 33.274 31.695 1.579 RESID 89 (K): H 7.802 7.802 7.650 0.152 RESID 90 (P): HA 4.250 4.250 4.286 -0.036 RESID 90 (P): CA 62.682 62.682 62.334 0.348 RESID 90 (P): CB 32.358 32.358 32.356 0.002 RESID 91 (K): N 122.391 122.391 121.733 0.658 RESID 91 (K): HA 3.039 3.039 2.956 0.083 RESID 91 (K): C 173.356 173.356 175.282 -1.926 RESID 91 (K): CA 58.027 58.027 55.858 2.169 RESID 91 (K): CB 31.285 31.285 32.161 -0.876 RESID 91 (K): H 8.537 8.537 8.226 0.311 RESID 92 (C): N 127.562 127.562 127.703 -0.141 RESID 92 (C): HA 5.391 5.391 4.912 0.479 RESID 92 (C): C 171.655 171.655 173.414 -1.759 RESID 92 (C): CA 53.804 53.804 57.983 -4.179 RESID 92 (C): CB 41.219 41.219 27.808 13.411 RESID 92 (C): H 7.037 7.037 8.237 -1.200 RESID 93 (E): N 124.483 124.483 127.060 -2.577 RESID 93 (E): HA 4.492 4.492 4.714 -0.222 RESID 93 (E): C 173.371 173.371 175.300 -1.929 RESID 93 (E): CA 54.874 54.874 54.119 0.755 RESID 93 (E): CB 34.630 34.630 33.844 0.786 RESID 93 (E): H 9.401 9.401 8.093 1.308 RESID 94 (K): N 122.694 122.694 121.989 0.705 RESID 94 (K): HA 4.581 4.581 4.675 -0.094 RESID 94 (K): C 176.509 176.509 176.785 -0.276 RESID 94 (K): CA 55.856 55.856 55.629 0.227 RESID 94 (K): CB 31.809 31.809 32.892 -1.083 RESID 94 (K): H 8.526 8.526 8.583 -0.057 RESID 95 (I): N 128.382 128.382 127.142 1.240 RESID 95 (I): HA 4.049 4.049 4.119 -0.070 RESID 95 (I): C 176.337 176.337 175.927 0.410 RESID 95 (I): CA 60.847 60.847 60.632 0.215 RESID 95 (I): CB 39.625 39.625 38.251 1.374 RESID 95 (I): H 9.001 9.001 8.600 0.401 RESID 96 (N): N 127.596 127.596 127.688 -0.092 RESID 96 (N): HA 4.212 4.212 4.384 -0.172 RESID 96 (N): C 175.496 175.496 175.117 0.379 RESID 96 (N): CA 53.970 53.970 53.633 0.337 RESID 96 (N): CB 37.238 37.238 38.003 -0.765 RESID 96 (N): H 9.474 9.474 9.376 0.098 RESID 97 (G): N 101.656 101.656 102.610 -0.954 RESID 97 (G): C 173.651 173.651 173.710 -0.059 RESID 97 (G): CA 45.167 45.167 44.885 0.283 RESID 97 (G): H 8.476 8.476 8.199 0.277 RESID 98 (E): N 120.042 120.042 120.720 -0.678 RESID 98 (E): HA 4.587 4.587 4.485 0.102 RESID 98 (E): C 174.422 174.422 175.252 -0.830 RESID 98 (E): CA 54.294 54.294 54.324 -0.030 RESID 98 (E): CB 32.934 32.934 31.152 1.782 RESID 98 (E): H 7.591 7.591 7.878 -0.287 RESID 99 (D): N 126.603 126.603 127.635 -1.032 RESID 99 (D): HA 4.340 4.340 4.486 -0.145 RESID 99 (D): C 176.214 176.214 175.250 0.964 RESID 99 (D): CA 55.408 55.408 55.862 -0.454 RESID 99 (D): CB 41.629 41.629 40.664 0.965 RESID 99 (D): H 8.489 8.489 8.760 -0.271 RESID 100 (M): N 121.977 121.977 121.367 0.610 RESID 100 (M): HA 4.911 4.911 5.418 -0.507 RESID 100 (M): C 172.900 172.900 174.839 -1.939 RESID 100 (M): CA 53.649 53.649 53.599 0.050 RESID 100 (M): CB 35.529 35.529 36.722 -1.193 RESID 100 (M): H 8.853 8.853 8.390 0.463 RESID 101 (V): N 119.963 119.963 113.564 6.399 RESID 101 (V): HA 4.814 4.814 4.443 0.371 RESID 101 (V): C 172.991 172.991 173.534 -0.543 RESID 101 (V): CA 58.203 58.203 59.535 -1.332 RESID 101 (V): CB 34.629 34.629 35.150 -0.521 RESID 101 (V): H 8.964 8.964 8.348 0.616 RESID 102 (Y): N 125.849 125.849 121.940 3.909 RESID 102 (Y): HA 4.444 4.444 4.842 -0.398 RESID 102 (Y): C 176.464 176.464 175.799 0.665 RESID 102 (Y): CA 57.549 57.549 57.024 0.525 RESID 102 (Y): CB 38.274 38.274 41.165 -2.891 RESID 102 (Y): H 8.137 8.137 7.930 0.207 RESID 103 (L): N 123.151 123.151 120.635 2.516 RESID 103 (L): HA 4.683 4.683 5.041 -0.358 RESID 103 (L): CA 52.426 52.426 51.362 1.063 RESID 103 (L): CB 42.038 42.038 41.641 0.397 RESID 103 (L): H 8.308 8.308 8.583 -0.275 RESID 104 (P): HA 4.678 4.678 4.562 0.116 RESID 104 (P): CA 61.704 61.704 62.563 -0.859 RESID 104 (P): CB 32.020 32.020 32.749 -0.729 RESID 105 (S): N 113.955 113.955 116.153 -2.198 RESID 105 (S): HA 4.632 4.632 4.699 -0.067 RESID 105 (S): C 175.473 175.473 175.637 -0.164 RESID 105 (S): CA 56.324 56.324 57.122 -0.798 RESID 105 (S): CB 65.193 65.193 66.127 -0.934 RESID 105 (S): H 7.668 7.668 8.496 -0.828 RESID 106 (Y): N 122.582 122.582 121.295 1.287 RESID 106 (Y): HA 3.724 3.724 4.185 -0.461 RESID 106 (Y): C 178.116 178.116 177.502 0.614 RESID 106 (Y): CA 62.057 62.057 60.655 1.402 RESID 106 (Y): CB 37.925 37.925 37.615 0.310 RESID 106 (Y): H 8.492 8.492 8.913 -0.421 RESID 107 (E): N 118.362 118.362 119.144 -0.782 RESID 107 (E): HA 3.846 3.846 3.468 0.378 RESID 107 (E): C 177.421 177.421 178.476 -1.055 RESID 107 (E): CA 58.867 58.867 59.168 -0.301 RESID 107 (E): CB 28.969 28.969 28.757 0.212 RESID 107 (E): H 8.503 8.503 7.828 0.675 RESID 108 (M): N 116.221 116.221 117.862 -1.641 RESID 108 (M): HA 3.708 3.708 3.843 -0.135 RESID 108 (M): C 176.804 176.804 177.646 -0.842 RESID 108 (M): CA 58.648 58.648 58.654 -0.006 RESID 108 (M): CB 33.058 33.058 32.186 0.872 RESID 108 (M): H 7.409 7.409 7.746 -0.337 RESID 109 (C): N 114.131 114.131 116.514 -2.383 RESID 109 (C): HA 3.857 3.857 3.653 0.204 RESID 109 (C): C 178.047 178.047 176.557 1.490 RESID 109 (C): CA 58.737 58.737 59.974 -1.237 RESID 109 (C): CB 35.006 35.006 26.137 8.869 RESID 109 (C): H 6.817 6.817 7.628 -0.811 RESID 110 (R): N 124.629 124.629 121.418 3.211 RESID 110 (R): HA 3.376 3.376 4.057 -0.681 RESID 110 (R): C 179.435 179.435 178.052 1.383 RESID 110 (R): CA 59.641 59.641 59.005 0.636 RESID 110 (R): CB 29.273 29.273 29.759 -0.486 RESID 110 (R): H 8.885 8.885 7.766 1.119 RESID 111 (I): N 113.379 113.379 117.886 -4.507 RESID 111 (I): HA 3.796 3.796 3.784 0.012 RESID 111 (I): C 175.624 175.624 177.021 -1.397 RESID 111 (I): CA 63.811 63.811 64.099 -0.288 RESID 111 (I): CB 38.229 38.229 36.518 1.711 RESID 111 (I): H 7.422 7.422 7.947 -0.525 RESID 112 (T): N 109.403 109.403 109.216 0.187 RESID 112 (T): HA 3.889 3.889 4.372 -0.483 RESID 112 (T): C 175.798 175.798 176.320 -0.522 RESID 112 (T): CA 62.856 62.856 64.667 -1.811 RESID 112 (T): CB 70.168 70.168 70.298 -0.130 RESID 112 (T): H 7.574 7.574 7.412 0.162 RESID 113 (M): N 119.638 119.638 120.843 -1.205 RESID 113 (M): HA 3.541 3.541 4.622 -1.081 RESID 113 (M): C 177.174 177.174 178.068 -0.894 RESID 113 (M): CA 60.235 60.235 58.684 1.551 RESID 113 (M): CB 32.338 32.338 32.248 0.090 RESID 113 (M): H 7.152 7.152 7.363 -0.211 RESID 114 (E): N 117.224 117.224 121.040 -3.816 RESID 114 (E): HA 4.114 4.114 4.146 -0.032 RESID 114 (E): CA 60.422 60.422 60.977 -0.555 RESID 114 (E): CB 26.103 26.103 27.642 -1.539 RESID 114 (E): H 8.580 8.580 8.704 -0.124 RESID 115 (P): HA 4.304 4.304 4.388 -0.084 RESID 115 (P): CA 65.128 65.128 64.334 0.794 RESID 115 (P): CB 31.141 31.141 31.940 -0.799 RESID 116 (C): N 111.879 111.879 120.948 -9.069 RESID 116 (C): HA 4.679 4.679 4.848 -0.169 RESID 116 (C): C 174.808 174.808 175.717 -0.909 RESID 116 (C): CA 54.060 54.060 57.777 -3.717 RESID 116 (C): CB 42.879 42.879 25.375 17.504 RESID 116 (C): H 7.208 7.208 8.082 -0.874 RESID 117 (R): N 123.750 123.750 123.845 -0.095 RESID 117 (R): HA 3.161 3.161 4.269 -1.108 RESID 117 (R): C 178.210 178.210 177.225 0.985 RESID 117 (R): CA 59.743 59.743 59.400 0.343 RESID 117 (R): CB 29.486 29.486 30.482 -0.996 RESID 117 (R): H 7.436 7.436 7.848 -0.412 RESID 118 (I): N 116.384 116.384 117.999 -1.615 RESID 118 (I): HA 4.000 4.000 3.659 0.341 RESID 118 (I): C 176.577 176.577 176.175 0.402 RESID 118 (I): CA 63.166 63.166 62.768 0.398 RESID 118 (I): CB 37.781 37.781 36.891 0.890 RESID 118 (I): H 8.130 8.130 7.989 0.141 RESID 119 (L): N 119.738 119.738 119.176 0.562 RESID 119 (L): HA 4.540 4.540 4.190 0.350 RESID 119 (L): C 178.346 178.346 177.356 0.990 RESID 119 (L): CA 54.697 54.697 53.333 1.364 RESID 119 (L): CB 42.872 42.872 41.016 1.856 RESID 119 (L): H 7.771 7.771 7.472 0.299 RESID 120 (Y): N 121.945 121.945 116.290 5.655 RESID 120 (Y): HA 4.125 4.125 4.200 -0.075 RESID 120 (Y): C 176.169 176.169 175.638 0.531 RESID 120 (Y): CA 59.682 59.682 59.140 0.542 RESID 120 (Y): CB 37.180 37.180 37.804 -0.624 RESID 120 (Y): H 7.886 7.886 7.274 0.612 RESID 121 (N): N 115.992 115.992 109.330 6.662 RESID 121 (N): HA 4.885 4.885 4.720 0.165 RESID 121 (N): C 175.612 175.612 174.927 0.685 RESID 121 (N): CA 52.670 52.670 53.024 -0.354 RESID 121 (N): CB 38.058 38.058 38.627 -0.569 RESID 121 (N): H 8.228 8.228 8.012 0.216 RESID 122 (T): N 109.094 109.094 116.989 -7.895 RESID 122 (T): HA 4.682 4.682 4.313 0.369 RESID 122 (T): C 175.844 175.844 175.931 -0.087 RESID 122 (T): CA 61.815 61.815 63.866 -2.051 RESID 122 (T): CB 72.484 72.484 69.991 2.493 RESID 122 (T): H 7.649 7.649 8.130 -0.481 RESID 123 (T): N 112.067 112.067 123.113 -11.046 RESID 123 (T): HA 4.026 4.026 4.408 -0.382 RESID 123 (T): C 175.033 175.033 173.955 1.078 RESID 123 (T): CA 63.174 63.174 61.853 1.321 RESID 123 (T): CB 68.529 68.529 67.254 1.275 RESID 123 (T): H 8.261 8.261 8.629 -0.368 RESID 124 (F): N 118.139 118.139 123.968 -5.829 RESID 124 (F): HA 4.153 4.153 4.270 -0.117 RESID 124 (F): C 175.398 175.398 174.099 1.299 RESID 124 (F): CA 59.890 59.890 58.671 1.219 RESID 124 (F): CB 39.668 39.668 40.643 -0.975 RESID 124 (F): H 7.764 7.764 8.230 -0.466 RESID 125 (F): N 118.447 118.447 116.128 2.319 RESID 125 (F): HA 4.662 4.662 4.890 -0.228 RESID 125 (F): CA 56.245 56.245 55.328 0.917 RESID 125 (F): CB 38.810 38.810 39.598 -0.788 RESID 125 (F): H 7.670 7.670 7.969 -0.299 RESID 126 (P): HA 4.398 4.398 4.357 0.041 RESID 126 (P): CA 62.432 62.432 65.318 -2.886 RESID 126 (P): CB 32.670 32.670 32.408 0.262 RESID 127 (K): N 118.753 118.753 118.630 0.123 RESID 127 (K): HA 3.580 3.580 4.159 -0.579 RESID 127 (K): C 177.977 177.977 179.581 -1.604 RESID 127 (K): CA 60.279 60.279 59.453 0.826 RESID 127 (K): CB 31.599 31.599 31.746 -0.147 RESID 127 (K): H 8.565 8.565 8.425 0.140 RESID 128 (F): N 110.638 110.638 119.426 -8.788 RESID 128 (F): HA 4.481 4.481 4.584 -0.103 RESID 128 (F): C 173.946 173.946 176.016 -2.070 RESID 128 (F): CA 57.841 57.841 60.295 -2.454 RESID 128 (F): CB 36.807 36.807 39.043 -2.236 RESID 128 (F): H 6.795 6.795 8.153 -1.358 RESID 129 (L): N 119.653 119.653 119.956 -0.303 RESID 129 (L): HA 4.710 4.710 3.762 0.948 RESID 129 (L): C 175.398 175.398 177.783 -2.385 RESID 129 (L): CA 53.169 53.169 56.414 -3.245 RESID 129 (L): CB 44.901 44.901 42.722 2.179 RESID 129 (L): H 7.204 7.204 7.709 -0.505 RESID 130 (R): N 116.807 116.807 116.789 0.018 RESID 130 (R): HA 4.328 4.328 4.075 0.253 RESID 130 (R): C 177.099 177.099 174.923 2.176 RESID 130 (R): CA 55.250 55.250 57.153 -1.903 RESID 130 (R): CB 30.355 30.355 28.776 1.579 RESID 130 (R): H 7.090 7.090 8.387 -1.297 RESID 131 (C): N 117.271 117.271 115.700 1.571 RESID 131 (C): HA 4.588 4.588 4.843 -0.255 RESID 131 (C): C 175.022 175.022 173.873 1.149 RESID 131 (C): CA 54.449 54.449 55.620 -1.171 RESID 131 (C): CB 34.958 34.958 30.061 4.896 RESID 131 (C): H 8.210 8.210 8.048 0.162 RESID 132 (N): N 120.232 120.232 122.639 -2.407 RESID 132 (N): HA 4.811 4.811 4.515 0.296 RESID 132 (N): C 175.080 175.080 174.923 0.157 RESID 132 (N): CA 53.188 53.188 53.356 -0.168 RESID 132 (N): CB 40.003 40.003 38.924 1.079 RESID 132 (N): H 7.801 7.801 8.570 -0.769 RESID 133 (E): N 123.435 123.435 123.266 0.169 RESID 133 (E): HA 4.225 4.225 4.454 -0.229 RESID 133 (E): C 176.447 176.447 177.870 -1.423 RESID 133 (E): CA 57.928 57.928 57.800 0.128 RESID 133 (E): CB 29.822 29.822 30.304 -0.482 RESID 133 (E): H 9.086 9.086 8.570 0.516 RESID 134 (T): N 113.403 113.403 113.050 0.353 RESID 134 (T): HA 3.964 3.964 4.191 -0.227 RESID 134 (T): C 174.853 174.853 175.978 -1.125 RESID 134 (T): CA 63.694 63.694 63.548 0.146 RESID 134 (T): CB 68.841 68.841 69.022 -0.181 RESID 134 (T): H 8.067 8.067 8.253 -0.186 RESID 135 (L): N 121.377 121.377 120.995 0.382 RESID 135 (L): HA 3.964 3.964 4.390 -0.426 RESID 135 (L): C 176.215 176.215 176.733 -0.518 RESID 135 (L): CA 55.656 55.656 55.149 0.507 RESID 135 (L): CB 42.291 42.291 42.488 -0.197 RESID 135 (L): H 7.448 7.448 7.611 -0.163 RESID 136 (F): N 117.704 117.704 118.113 -0.409 RESID 136 (F): HA 5.202 5.202 4.877 0.325 RESID 136 (F): C 179.412 179.412 174.917 4.495 RESID 136 (F): CA 53.495 53.495 54.749 -1.254 RESID 136 (F): CB 39.248 39.248 38.331 0.917 RESID 136 (F): H 7.542 7.542 8.522 -0.980 RESID 137 (P): HA 4.528 4.528 4.488 0.040 RESID 137 (P): CA 62.949 62.949 64.105 -1.156 RESID 137 (P): CB 32.242 32.242 32.388 -0.146 RESID 138 (T): N 114.025 114.025 110.951 3.074 RESID 138 (T): HA 4.324 4.324 3.918 0.406 RESID 138 (T): C 174.175 174.175 174.666 -0.491 RESID 138 (T): CA 61.863 61.863 62.898 -1.036 RESID 138 (T): CB 69.742 69.742 68.677 1.065 RESID 138 (T): H 8.452 8.452 8.078 0.374 N HA C CA CB H RESID 14 (L): -0.116 -0.269 2.053 0.194 -2.650 -0.194 RESID 15 (V): 1.295 -0.210 1.344 -0.297 -1.815 0.063 RESID 16 (P): ----- 0.090 ----- -1.087 -0.158 ----- RESID 17 (R): 2.232 0.138 1.137 -1.221 0.527 0.591 RESID 18 (G): -0.589 ----- -0.279 1.293 ----- 0.344 RESID 19 (S): ----- 0.098 ----- -0.796 -0.049 ----- RESID 20 (H): 1.592 -0.092 -0.755 1.429 3.184 0.709 RESID 21 (M): 2.978 0.660 0.900 -2.548 0.122 0.925 RESID 22 (V): -7.471 0.352 1.333 -2.109 -0.025 -0.290 RESID 23 (R): -4.227 -0.152 -0.226 -0.404 1.269 0.476 RESID 24 (R): 1.285 0.044 0.494 2.036 1.871 -0.123 RESID 25 (A): 2.243 -0.004 -2.415 0.144 2.720 0.057 RESID 26 (R): -1.689 0.278 2.807 -0.401 -0.314 -0.293 RESID 27 (C): 8.061 0.659 2.528 -6.520 8.766 1.488 RESID 28 (Y): -3.442 -0.076 ----- 0.856 0.688 0.049 RESID 29 (P): ----- 0.043 ----- -1.004 -0.882 ----- RESID 30 (T): -5.567 -0.037 -1.525 -3.215 0.797 -0.798 RESID 31 (S): 2.736 0.037 0.458 0.365 0.997 0.373 RESID 32 (N): -1.137 -0.114 -0.102 -0.172 -0.853 0.015 RESID 33 (A): -1.729 -0.093 2.445 0.134 -0.273 -0.151 RESID 34 (T): -4.569 0.300 2.611 -1.165 0.611 -0.019 RESID 35 (N): -2.156 -0.011 -0.168 -1.510 -2.672 -0.666 RESID 36 (T): -9.108 0.520 1.261 -2.647 1.150 -0.963 RESID 37 (C): -5.249 -0.716 0.124 -3.018 17.009 0.084 RESID 38 (F): 3.881 0.059 -0.545 1.196 -0.900 -0.265 RESID 39 (G): -2.730 ----- -0.395 -0.303 ----- 0.041 RESID 40 (S): -4.787 0.183 -0.291 -1.585 0.010 -0.553 RESID 41 (K): 0.264 -0.053 0.379 -0.163 -0.686 0.375 RESID 42 (L): 3.772 -0.110 ----- 0.672 0.400 0.170 RESID 43 (P): ----- 0.257 ----- -1.019 -2.203 ----- RESID 44 (Y): 2.730 -0.140 0.105 -0.987 -1.077 -0.152 RESID 45 (E): -1.319 -0.471 1.289 1.405 0.531 -0.289 RESID 46 (L): 0.430 -0.230 -0.718 -0.351 -1.587 0.477 RESID 47 (S): -1.793 0.462 1.763 -3.889 -0.339 -0.480 RESID 48 (S): -8.843 0.069 0.835 0.438 3.010 -0.059 RESID 49 (L): -1.217 0.034 1.344 -1.478 0.278 0.174 RESID 50 (D): -4.295 -0.196 -2.345 1.510 0.647 0.035 RESID 51 (L): -0.301 0.234 -1.448 -2.154 -3.455 1.026 RESID 52 (T): -3.166 -1.671 -0.618 -1.710 0.923 0.071 RESID 53 (D): ----- -0.269 ----- 0.096 1.397 ----- RESID 54 (F): 0.806 -0.137 1.077 1.061 -1.875 0.373 RESID 55 (H): -1.552 -0.265 0.906 0.720 -0.042 0.476 RESID 56 (T): -4.800 0.239 -0.451 -1.661 2.821 -0.074 RESID 57 (E): -0.625 -0.410 0.286 -0.434 0.137 0.038 RESID 58 (K): 2.659 -0.052 -0.860 0.344 0.684 0.709 RESID 59 (E): -1.542 -0.067 -0.064 -0.608 1.440 -0.019 RESID 60 (L): -2.157 0.304 -0.234 1.928 0.988 0.207 RESID 61 (N): 0.710 -0.143 0.672 1.063 0.785 0.351 RESID 62 (D): 2.320 -0.267 0.755 1.131 -1.293 0.495 RESID 63 (K): -2.032 0.023 0.866 -2.769 -0.491 0.091 RESID 64 (L): 0.673 -0.199 0.405 -0.112 0.404 0.644 RESID 65 (N): -4.397 0.077 0.772 -1.150 0.212 -0.448 RESID 66 (D): 1.022 0.020 0.333 -0.924 -1.143 -0.534 RESID 67 (Y): -3.700 -0.384 -1.343 1.656 -0.860 0.418 RESID 68 (Y): -2.163 0.411 0.062 -0.427 0.112 -0.796 RESID 69 (A): -1.389 -0.061 0.095 -0.765 0.743 -0.336 RESID 70 (L): -2.064 -0.161 -0.776 -0.225 -0.795 -0.283 RESID 71 (K): 0.016 -0.630 -0.743 -0.020 0.007 -1.085 RESID 72 (H): -4.286 0.027 -1.672 -1.589 0.095 -0.695 RESID 73 (V): 1.266 0.083 ----- 0.814 -1.855 -0.155 RESID 74 (P): ----- -0.631 ----- 1.353 -0.087 ----- RESID 75 (K): -3.417 -0.068 1.938 0.097 -0.460 0.583 RESID 76 (C): -0.978 -0.279 -1.556 -2.353 12.469 -0.654 RESID 77 (W): -3.212 0.151 -0.412 -1.121 1.162 -0.202 RESID 78 (A): -4.762 0.204 0.220 -0.160 0.715 -0.015 RESID 79 (A): -3.884 0.026 0.460 -0.376 1.154 -0.879 RESID 80 (I): -2.328 0.077 0.070 1.987 1.498 1.195 RESID 81 (Q): 1.136 -0.673 -1.789 0.663 -1.034 -0.037 RESID 82 (P): ----- -0.144 ----- 1.207 -1.073 ----- RESID 83 (F): 1.087 -0.091 0.309 2.889 0.120 -0.874 RESID 84 (L): -3.002 0.413 2.852 0.611 1.075 0.867 RESID 85 (C): 0.411 -0.134 -0.780 -2.609 12.084 0.785 RESID 86 (A): 0.003 -0.367 0.623 0.652 0.316 0.156 RESID 87 (V): 0.290 0.244 0.746 1.795 1.403 0.376 RESID 88 (F): -1.907 -0.621 0.424 2.134 -0.039 1.948 RESID 89 (K): -4.293 -0.014 10.149 0.868 1.579 0.152 RESID 90 (P): ----- -0.036 ----- 0.348 0.002 ----- RESID 91 (K): 0.658 0.083 -1.926 2.169 -0.876 0.311 RESID 92 (C): -0.141 0.479 -1.759 -4.179 13.411 -1.200 RESID 93 (E): -2.577 -0.222 -1.929 0.755 0.786 1.308 RESID 94 (K): 0.705 -0.094 -0.276 0.227 -1.083 -0.057 RESID 95 (I): 1.240 -0.070 0.410 0.215 1.374 0.401 RESID 96 (N): -0.092 -0.172 0.379 0.337 -0.765 0.098 RESID 97 (G): -0.954 ----- -0.059 0.283 ----- 0.277 RESID 98 (E): -0.678 0.102 -0.830 -0.030 1.782 -0.287 RESID 99 (D): -1.032 -0.145 0.964 -0.454 0.965 -0.271 RESID 100 (M): 0.610 -0.507 -1.939 0.050 -1.193 0.463 RESID 101 (V): 6.399 0.371 -0.543 -1.332 -0.521 0.616 RESID 102 (Y): 3.909 -0.398 0.665 0.525 -2.891 0.207 RESID 103 (L): 2.516 -0.358 ----- 1.063 0.397 -0.275 RESID 104 (P): ----- 0.116 ----- -0.859 -0.729 ----- RESID 105 (S): -2.198 -0.067 -0.164 -0.798 -0.934 -0.828 RESID 106 (Y): 1.287 -0.461 0.614 1.402 0.310 -0.421 RESID 107 (E): -0.782 0.378 -1.055 -0.301 0.212 0.675 RESID 108 (M): -1.641 -0.135 -0.842 -0.006 0.872 -0.337 RESID 109 (C): -2.383 0.204 1.490 -1.237 8.869 -0.811 RESID 110 (R): 3.211 -0.681 1.383 0.636 -0.486 1.119 RESID 111 (I): -4.507 0.012 -1.397 -0.288 1.711 -0.525 RESID 112 (T): 0.187 -0.483 -0.522 -1.811 -0.130 0.162 RESID 113 (M): -1.205 -1.081 -0.894 1.551 0.090 -0.211 RESID 114 (E): -3.816 -0.032 ----- -0.555 -1.539 -0.124 RESID 115 (P): ----- -0.084 ----- 0.794 -0.799 ----- RESID 116 (C): -9.069 -0.169 -0.909 -3.717 17.504 -0.874 RESID 117 (R): -0.095 -1.108 0.985 0.343 -0.996 -0.412 RESID 118 (I): -1.615 0.341 0.402 0.398 0.890 0.141 RESID 119 (L): 0.562 0.350 0.990 1.364 1.856 0.299 RESID 120 (Y): 5.655 -0.075 0.531 0.542 -0.624 0.612 RESID 121 (N): 6.662 0.165 0.685 -0.354 -0.569 0.216 RESID 122 (T): -7.895 0.369 -0.087 -2.051 2.493 -0.481 RESID 123 (T): -11.046 -0.382 1.078 1.321 1.275 -0.368 RESID 124 (F): -5.829 -0.117 1.299 1.219 -0.975 -0.466 RESID 125 (F): 2.319 -0.228 ----- 0.917 -0.788 -0.299 RESID 126 (P): ----- 0.041 ----- -2.886 0.262 ----- RESID 127 (K): 0.123 -0.579 -1.604 0.826 -0.147 0.140 RESID 128 (F): -8.788 -0.103 -2.070 -2.454 -2.236 -1.358 RESID 129 (L): -0.303 0.948 -2.385 -3.245 2.179 -0.505 RESID 130 (R): 0.018 0.253 2.176 -1.903 1.579 -1.297 RESID 131 (C): 1.571 -0.255 1.149 -1.171 4.896 0.162 RESID 132 (N): -2.407 0.296 0.157 -0.168 1.079 -0.769 RESID 133 (E): 0.169 -0.229 -1.423 0.128 -0.482 0.516 RESID 134 (T): 0.353 -0.227 -1.125 0.146 -0.181 -0.186 RESID 135 (L): 0.382 -0.426 -0.518 0.507 -0.197 -0.163 RESID 136 (F): -0.409 0.325 4.495 -1.254 0.917 -0.980 RESID 137 (P): ----- 0.040 ----- -1.156 -0.146 ----- RESID 138 (T): 3.074 0.406 -0.491 -1.036 1.065 0.374 DATA CS_STAT_INFO N RMS: 3.469 ppm Count: 114 Average Difference: 1.010 +/- 3.333 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 130 Average Difference: 0.051 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.597 ppm Count: 108 Average Difference: -0.212 +/- 1.590 ppm DATA CS_STAT_INFO CA RMS: 1.538 ppm Count: 126 Average Difference: 0.312 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 3.429 ppm Count: 122 Average Difference: -0.864 +/- 3.332 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 114 Average Difference: 0.003 +/- 0.587 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 109.378 1.022 RESID 13 (G): C 173.560 173.560 171.614 1.946 RESID 13 (G): CA 45.111 45.111 45.291 -0.180 RESID 13 (G): H 8.335 8.335 7.763 0.572 RESID 14 (L): N 121.222 121.222 121.497 -0.275 RESID 14 (L): HA 4.378 4.378 4.781 -0.403 RESID 14 (L): C 177.119 177.119 175.252 1.867 RESID 14 (L): CA 54.838 54.838 54.585 0.253 RESID 14 (L): CB 42.429 42.429 45.393 -2.964 RESID 14 (L): H 7.915 7.915 8.094 -0.179 RESID 15 (V): N 123.222 123.222 125.526 -2.304 RESID 15 (V): HA 4.335 4.335 4.401 -0.066 RESID 15 (V): C 175.602 175.602 174.936 0.666 RESID 15 (V): CA 59.375 59.375 59.608 -0.233 RESID 15 (V): CB 33.197 33.197 33.258 -0.061 RESID 15 (V): H 8.297 8.297 8.575 -0.278 RESID 16 (P): HA 4.379 4.379 4.459 -0.080 RESID 16 (P): CA 62.925 62.925 64.063 -1.138 RESID 16 (P): CB 32.043 32.043 31.945 0.098 RESID 17 (R): N 122.742 122.742 117.225 5.517 RESID 17 (R): HA 4.219 4.219 4.087 0.132 RESID 17 (R): C 176.586 176.586 178.098 -1.512 RESID 17 (R): CA 55.479 55.479 56.489 -1.010 RESID 17 (R): CB 30.889 30.889 29.649 1.240 RESID 17 (R): H 8.469 8.469 8.192 0.277 RESID 18 (G): N 111.993 111.993 107.067 4.926 RESID 18 (G): C 174.453 174.453 174.268 0.185 RESID 18 (G): CA 45.670 45.670 45.798 -0.128 RESID 18 (G): H 8.538 8.538 8.643 -0.105 RESID 19 (S): HA 4.318 4.318 4.463 -0.145 RESID 19 (S): CA 58.480 58.480 58.593 -0.113 RESID 19 (S): CB 63.535 63.535 64.277 -0.742 RESID 20 (H): N 120.039 120.039 122.792 -2.753 RESID 20 (H): HA 4.678 4.678 4.246 0.432 RESID 20 (H): C 174.263 174.263 173.798 0.465 RESID 20 (H): CA 55.889 55.889 57.382 -1.493 RESID 20 (H): CB 32.027 32.027 28.523 3.504 RESID 20 (H): H 8.344 8.344 8.927 -0.583 RESID 21 (M): N 120.453 120.453 116.371 4.082 RESID 21 (M): HA 4.676 4.676 4.757 -0.081 RESID 21 (M): C 174.808 174.808 174.500 0.308 RESID 21 (M): CA 54.232 54.232 56.952 -2.720 RESID 21 (M): CB 32.377 32.377 35.995 -3.618 RESID 21 (M): H 8.587 8.587 8.447 0.140 RESID 22 (V): N 112.794 112.794 116.414 -3.620 RESID 22 (V): HA 5.297 5.297 5.194 0.103 RESID 22 (V): C 175.218 175.218 174.566 0.652 RESID 22 (V): CA 57.885 57.885 59.318 -1.433 RESID 22 (V): CB 35.895 35.895 35.283 0.612 RESID 22 (V): H 7.805 7.805 7.575 0.230 RESID 23 (R): N 117.854 117.854 121.079 -3.225 RESID 23 (R): HA 4.578 4.578 4.629 -0.051 RESID 23 (R): C 174.128 174.128 174.530 -0.402 RESID 23 (R): CA 54.192 54.192 55.144 -0.952 RESID 23 (R): CB 34.757 34.757 33.239 1.518 RESID 23 (R): H 8.430 8.430 7.805 0.625 RESID 24 (R): N 124.928 124.928 123.294 1.634 RESID 24 (R): HA 4.619 4.619 4.449 0.170 RESID 24 (R): C 176.265 176.265 175.906 0.359 RESID 24 (R): CA 57.824 57.824 56.240 1.584 RESID 24 (R): CB 29.913 29.913 27.953 1.960 RESID 24 (R): H 8.569 8.569 8.619 -0.050 RESID 25 (A): N 127.390 127.390 125.228 2.162 RESID 25 (A): HA 4.379 4.379 4.433 -0.054 RESID 25 (A): C 174.173 174.173 176.499 -2.326 RESID 25 (A): CA 51.382 51.382 50.739 0.643 RESID 25 (A): CB 23.050 23.050 21.418 1.632 RESID 25 (A): H 8.082 8.082 8.040 0.042 RESID 26 (R): N 116.820 116.820 118.539 -1.719 RESID 26 (R): HA 4.692 4.692 4.425 0.267 RESID 26 (R): C 177.847 177.847 174.977 2.870 RESID 26 (R): CA 55.271 55.271 55.513 -0.242 RESID 26 (R): CB 31.215 31.215 31.806 -0.591 RESID 26 (R): H 8.133 8.133 8.440 -0.307 RESID 27 (C): N 126.567 126.567 119.183 7.384 RESID 27 (C): HA 5.732 5.732 4.903 0.829 RESID 27 (C): C 175.288 175.288 173.330 1.958 RESID 27 (C): CA 51.785 51.785 57.963 -6.178 RESID 27 (C): CB 38.246 38.246 29.593 8.653 RESID 27 (C): H 9.709 9.709 8.331 1.378 RESID 28 (Y): N 120.309 120.309 123.799 -3.490 RESID 28 (Y): HA 5.079 5.079 5.165 -0.086 RESID 28 (Y): CA 54.951 54.951 54.208 0.743 RESID 28 (Y): CB 39.807 39.807 38.909 0.898 RESID 28 (Y): H 8.870 8.870 8.982 -0.112 RESID 29 (P): HA 4.836 4.836 4.776 0.060 RESID 29 (P): CA 61.773 61.773 62.688 -0.915 RESID 29 (P): CB 31.173 31.173 32.203 -1.030 RESID 30 (T): N 115.177 115.177 119.454 -4.277 RESID 30 (T): HA 4.253 4.253 4.320 -0.067 RESID 30 (T): C 173.688 173.688 175.641 -1.953 RESID 30 (T): CA 61.324 61.324 64.036 -2.712 RESID 30 (T): CB 70.191 70.191 69.236 0.955 RESID 30 (T): H 7.978 7.978 8.721 -0.743 RESID 31 (S): N 116.822 116.822 115.387 1.435 RESID 31 (S): HA 4.702 4.702 4.633 0.069 RESID 31 (S): C 175.079 175.079 174.852 0.227 RESID 31 (S): CA 57.057 57.057 56.849 0.208 RESID 31 (S): CB 66.020 66.020 64.680 1.340 RESID 31 (S): H 8.451 8.451 8.274 0.177 RESID 32 (N): N 118.803 118.803 120.630 -1.827 RESID 32 (N): HA 4.385 4.385 4.536 -0.151 RESID 32 (N): C 175.705 175.705 175.599 0.106 RESID 32 (N): CA 55.564 55.564 55.908 -0.344 RESID 32 (N): CB 37.637 37.637 38.542 -0.905 RESID 32 (N): H 8.802 8.802 8.749 0.053 RESID 33 (A): N 118.571 118.571 121.226 -2.655 RESID 33 (A): HA 4.262 4.262 4.406 -0.144 RESID 33 (A): C 179.229 179.229 176.868 2.361 RESID 33 (A): CA 53.087 53.087 53.119 -0.032 RESID 33 (A): CB 19.563 19.563 19.739 -0.176 RESID 33 (A): H 8.004 8.004 8.125 -0.121 RESID 34 (T): N 106.312 106.312 110.157 -3.845 RESID 34 (T): HA 4.581 4.581 4.286 0.295 RESID 34 (T): C 175.334 175.334 172.708 2.626 RESID 34 (T): CA 60.586 60.586 61.555 -0.969 RESID 34 (T): CB 70.195 70.195 70.198 -0.003 RESID 34 (T): H 7.551 7.551 7.435 0.116 RESID 35 (N): N 122.599 122.599 121.116 1.483 RESID 35 (N): HA 4.528 4.528 4.762 -0.234 RESID 35 (N): C 174.221 174.221 174.380 -0.159 RESID 35 (N): CA 52.790 52.790 53.545 -0.755 RESID 35 (N): CB 36.768 36.768 39.654 -2.886 RESID 35 (N): H 7.897 7.897 8.411 -0.514 RESID 36 (T): N 107.151 107.151 116.248 -9.097 RESID 36 (T): HA 4.979 4.979 4.432 0.547 RESID 36 (T): C 173.651 173.651 172.177 1.474 RESID 36 (T): CA 59.011 59.011 61.207 -2.196 RESID 36 (T): CB 72.745 72.745 71.587 1.158 RESID 36 (T): H 7.490 7.490 8.058 -0.568 RESID 37 (C): N 118.809 118.809 123.272 -4.463 RESID 37 (C): HA 4.095 4.095 4.578 -0.483 RESID 37 (C): C 173.688 173.688 173.421 0.267 RESID 37 (C): CA 55.634 55.634 58.562 -2.929 RESID 37 (C): CB 45.854 45.854 27.616 18.238 RESID 37 (C): H 8.632 8.632 8.312 0.320 RESID 38 (F): N 128.190 128.190 124.364 3.826 RESID 38 (F): HA 4.275 4.275 4.227 0.048 RESID 38 (F): C 176.261 176.261 176.816 -0.555 RESID 38 (F): CA 59.067 59.067 57.658 1.409 RESID 38 (F): CB 36.576 36.576 37.287 -0.711 RESID 38 (F): H 9.018 9.018 8.893 0.125 RESID 39 (G): N 104.504 104.504 107.479 -2.975 RESID 39 (G): C 174.173 174.173 174.732 -0.559 RESID 39 (G): CA 45.112 45.112 45.366 -0.254 RESID 39 (G): H 8.566 8.566 8.551 0.015 RESID 40 (S): N 116.201 116.201 121.631 -5.430 RESID 40 (S): HA 4.529 4.529 4.373 0.156 RESID 40 (S): C 173.873 173.873 174.338 -0.465 RESID 40 (S): CA 57.436 57.436 58.971 -1.535 RESID 40 (S): CB 63.718 63.718 63.337 0.381 RESID 40 (S): H 7.533 7.533 8.129 -0.596 RESID 41 (K): N 127.456 127.456 126.611 0.845 RESID 41 (K): HA 4.056 4.056 4.114 -0.058 RESID 41 (K): C 176.632 176.632 175.724 0.908 RESID 41 (K): CA 56.409 56.409 56.134 0.275 RESID 41 (K): CB 32.169 32.169 32.952 -0.783 RESID 41 (K): H 8.768 8.768 8.450 0.318 RESID 42 (L): N 128.016 128.016 125.230 2.786 RESID 42 (L): HA 4.120 4.120 4.253 -0.133 RESID 42 (L): CA 52.010 52.010 51.151 0.859 RESID 42 (L): CB 40.680 40.680 39.975 0.705 RESID 42 (L): H 8.304 8.304 8.117 0.187 RESID 43 (P): HA 4.453 4.453 4.293 0.160 RESID 43 (P): CA 62.807 62.807 63.913 -1.107 RESID 43 (P): CB 29.625 29.625 31.843 -2.218 RESID 44 (Y): N 116.871 116.871 113.856 3.015 RESID 44 (Y): HA 4.689 4.689 4.825 -0.136 RESID 44 (Y): C 175.239 175.239 175.308 -0.069 RESID 44 (Y): CA 53.718 53.718 54.824 -1.106 RESID 44 (Y): CB 38.637 38.637 40.356 -1.719 RESID 44 (Y): H 6.311 6.311 6.630 -0.319 RESID 45 (E): N 118.221 118.221 119.907 -1.686 RESID 45 (E): HA 4.138 4.138 4.579 -0.441 RESID 45 (E): C 176.282 176.282 174.954 1.328 RESID 45 (E): CA 57.502 57.502 56.016 1.486 RESID 45 (E): CB 31.105 31.105 30.728 0.377 RESID 45 (E): H 8.591 8.591 8.751 -0.160 RESID 46 (L): N 119.826 119.826 119.197 0.629 RESID 46 (L): HA 4.974 4.974 5.306 -0.332 RESID 46 (L): C 175.420 175.420 175.937 -0.517 RESID 46 (L): CA 53.202 53.202 53.308 -0.106 RESID 46 (L): CB 43.587 43.587 45.474 -1.887 RESID 46 (L): H 8.176 8.176 7.582 0.594 RESID 47 (S): N 111.561 111.561 113.089 -1.528 RESID 47 (S): HA 5.020 5.020 4.561 0.459 RESID 47 (S): C 173.833 173.833 172.297 1.536 RESID 47 (S): CA 53.006 53.006 56.903 -3.897 RESID 47 (S): CB 64.691 64.691 65.390 -0.699 RESID 47 (S): H 7.924 7.924 8.417 -0.493 RESID 48 (S): N 111.459 111.459 120.359 -8.900 RESID 48 (S): HA 4.841 4.841 4.831 0.010 RESID 48 (S): C 175.602 175.602 175.098 0.504 RESID 48 (S): CA 57.388 57.388 56.093 1.295 RESID 48 (S): CB 66.333 66.333 63.151 3.182 RESID 48 (S): H 8.628 8.628 8.868 -0.240 RESID 49 (L): N 128.995 128.995 131.145 -2.150 RESID 49 (L): HA 4.383 4.383 4.405 -0.022 RESID 49 (L): C 179.571 179.571 178.181 1.390 RESID 49 (L): CA 56.032 56.032 57.335 -1.303 RESID 49 (L): CB 41.904 41.904 41.651 0.253 RESID 49 (L): H 9.519 9.519 9.346 0.173 RESID 50 (D): N 115.013 115.013 119.395 -4.382 RESID 50 (D): HA 4.168 4.168 4.365 -0.197 RESID 50 (D): C 176.486 176.486 177.407 -0.921 RESID 50 (D): CA 58.352 58.352 56.558 1.794 RESID 50 (D): CB 41.259 41.259 40.683 0.576 RESID 50 (D): H 8.191 8.191 7.992 0.199 RESID 51 (L): N 118.298 118.298 119.030 -0.732 RESID 51 (L): HA 4.329 4.329 4.185 0.144 RESID 51 (L): C 175.556 175.556 177.230 -1.674 RESID 51 (L): CA 54.483 54.483 56.441 -1.958 RESID 51 (L): CB 39.219 39.219 41.700 -2.481 RESID 51 (L): H 8.732 8.732 7.816 0.916 RESID 52 (T): N 106.427 106.427 109.796 -3.369 RESID 52 (T): HA 2.784 2.784 4.508 -1.724 RESID 52 (T): C 172.812 172.812 173.821 -1.009 RESID 52 (T): CA 58.759 58.759 60.380 -1.621 RESID 52 (T): CB 71.985 71.985 71.059 0.926 RESID 52 (T): H 7.574 7.574 7.545 0.029 RESID 53 (D): HA 4.398 4.398 4.733 -0.335 RESID 53 (D): CA 52.757 52.757 52.991 -0.234 RESID 53 (D): CB 40.737 40.737 39.458 1.280 RESID 54 (F): N 117.929 117.929 117.110 0.819 RESID 54 (F): HA 4.498 4.498 4.700 -0.202 RESID 54 (F): C 176.169 176.169 175.090 1.079 RESID 54 (F): CA 57.477 57.477 56.285 1.192 RESID 54 (F): CB 39.270 39.270 41.087 -1.817 RESID 54 (F): H 7.575 7.575 7.261 0.314 RESID 55 (H): N 115.333 115.333 117.153 -1.820 RESID 55 (H): HA 4.585 4.585 4.849 -0.264 RESID 55 (H): C 175.080 175.080 174.137 0.943 RESID 55 (H): CA 56.439 56.439 55.946 0.493 RESID 55 (H): CB 31.104 31.104 30.961 0.143 RESID 55 (H): H 9.230 9.230 8.795 0.435 RESID 56 (T): N 106.891 106.891 111.207 -4.316 RESID 56 (T): HA 4.528 4.528 4.280 0.248 RESID 56 (T): C 173.696 173.696 174.137 -0.441 RESID 56 (T): CA 58.725 58.725 60.925 -2.200 RESID 56 (T): CB 72.851 72.851 69.918 2.933 RESID 56 (T): H 7.343 7.343 7.398 -0.055 RESID 57 (E): N 121.798 121.798 124.296 -2.498 RESID 57 (E): HA 3.611 3.611 3.857 -0.246 RESID 57 (E): C 178.417 178.417 178.012 0.405 RESID 57 (E): CA 59.380 59.380 60.183 -0.803 RESID 57 (E): CB 29.873 29.873 29.457 0.416 RESID 57 (E): H 8.841 8.841 8.718 0.123 RESID 58 (K): N 121.091 121.091 118.543 2.548 RESID 58 (K): HA 3.903 3.903 3.870 0.033 RESID 58 (K): C 177.745 177.745 178.720 -0.975 RESID 58 (K): CA 59.470 59.470 59.251 0.219 RESID 58 (K): CB 32.130 32.130 31.829 0.301 RESID 58 (K): H 8.307 8.307 7.661 0.646 RESID 59 (E): N 117.790 117.790 119.438 -1.648 RESID 59 (E): HA 3.852 3.852 3.937 -0.085 RESID 59 (E): C 178.051 178.051 178.144 -0.093 RESID 59 (E): CA 59.094 59.094 59.253 -0.159 RESID 59 (E): CB 30.468 30.468 29.178 1.290 RESID 59 (E): H 7.537 7.537 7.512 0.025 RESID 60 (L): N 118.763 118.763 120.404 -1.641 RESID 60 (L): HA 3.211 3.211 3.038 0.173 RESID 60 (L): C 178.070 178.070 178.239 -0.169 RESID 60 (L): CA 59.007 59.007 57.487 1.520 RESID 60 (L): CB 42.750 42.750 41.958 0.792 RESID 60 (L): H 7.321 7.321 7.323 -0.002 RESID 61 (N): N 116.987 116.987 116.309 0.678 RESID 61 (N): HA 4.127 4.127 4.256 -0.129 RESID 61 (N): C 177.689 177.689 176.894 0.795 RESID 61 (N): CA 57.310 57.310 56.172 1.137 RESID 61 (N): CB 39.288 39.288 38.457 0.831 RESID 61 (N): H 8.335 8.335 8.001 0.334 RESID 62 (D): N 120.935 120.935 119.957 0.978 RESID 62 (D): HA 4.306 4.306 4.351 -0.045 RESID 62 (D): C 178.868 178.868 178.238 0.630 RESID 62 (D): CA 57.510 57.510 56.716 0.794 RESID 62 (D): CB 39.596 39.596 41.217 -1.621 RESID 62 (D): H 8.376 8.376 7.766 0.610 RESID 63 (K): N 119.626 119.626 120.640 -1.014 RESID 63 (K): HA 4.168 4.168 4.045 0.123 RESID 63 (K): C 179.458 179.458 178.796 0.662 RESID 63 (K): CA 55.698 55.698 58.986 -3.288 RESID 63 (K): CB 31.082 31.082 32.169 -1.087 RESID 63 (K): H 7.748 7.748 7.749 -0.001 RESID 64 (L): N 120.255 120.255 120.213 0.042 RESID 64 (L): HA 3.688 3.688 4.006 -0.318 RESID 64 (L): C 178.732 178.732 178.500 0.232 RESID 64 (L): CA 57.722 57.722 58.547 -0.825 RESID 64 (L): CB 41.236 41.236 41.666 -0.430 RESID 64 (L): H 8.221 8.221 7.592 0.629 RESID 65 (N): N 113.630 113.630 116.976 -3.346 RESID 65 (N): HA 4.580 4.580 4.121 0.459 RESID 65 (N): C 178.394 178.394 177.734 0.660 RESID 65 (N): CA 55.628 55.628 56.178 -0.550 RESID 65 (N): CB 38.269 38.269 37.670 0.598 RESID 65 (N): H 7.482 7.482 7.851 -0.369 RESID 66 (D): N 120.683 120.683 119.992 0.691 RESID 66 (D): HA 4.482 4.482 4.409 0.073 RESID 66 (D): C 179.095 179.095 178.832 0.263 RESID 66 (D): CA 56.623 56.623 57.272 -0.649 RESID 66 (D): CB 39.883 39.883 41.031 -1.148 RESID 66 (D): H 7.834 7.834 8.110 -0.276 RESID 67 (Y): N 116.512 116.512 120.831 -4.319 RESID 67 (Y): HA 3.984 3.984 4.335 -0.351 RESID 67 (Y): C 176.554 176.554 177.955 -1.401 RESID 67 (Y): CA 62.142 62.142 60.748 1.395 RESID 67 (Y): CB 37.436 37.436 38.274 -0.838 RESID 67 (Y): H 8.132 8.132 7.756 0.376 RESID 68 (Y): N 118.786 118.786 120.429 -1.643 RESID 68 (Y): HA 3.632 3.632 3.141 0.491 RESID 68 (Y): C 177.915 177.915 177.639 0.276 RESID 68 (Y): CA 61.395 61.395 61.410 -0.015 RESID 68 (Y): CB 37.345 37.345 37.160 0.185 RESID 68 (Y): H 7.558 7.558 8.352 -0.794 RESID 69 (A): N 120.715 120.715 122.028 -1.313 RESID 69 (A): HA 3.935 3.935 3.878 0.057 RESID 69 (A): C 179.390 179.390 179.275 0.115 RESID 69 (A): CA 54.015 54.015 54.594 -0.579 RESID 69 (A): CB 18.529 18.529 17.735 0.793 RESID 69 (A): H 7.453 7.453 7.607 -0.154 RESID 70 (L): N 117.212 117.212 119.211 -1.999 RESID 70 (L): HA 3.765 3.765 3.900 -0.135 RESID 70 (L): C 177.280 177.280 178.010 -0.730 RESID 70 (L): CA 56.634 56.634 56.924 -0.290 RESID 70 (L): CB 41.045 41.045 41.790 -0.745 RESID 70 (L): H 7.764 7.764 8.083 -0.319 RESID 71 (K): N 118.756 118.756 118.788 -0.032 RESID 71 (K): HA 3.039 3.039 3.462 -0.423 RESID 71 (K): C 177.121 177.121 177.786 -0.665 RESID 71 (K): CA 58.865 58.865 58.700 0.165 RESID 71 (K): CB 31.247 31.247 31.015 0.233 RESID 71 (K): H 7.001 7.001 7.897 -0.896 RESID 72 (H): N 113.331 113.331 117.936 -4.605 RESID 72 (H): HA 4.304 4.304 4.241 0.063 RESID 72 (H): C 174.232 174.232 175.782 -1.550 RESID 72 (H): CA 57.245 57.245 57.528 -0.283 RESID 72 (H): CB 30.221 30.221 30.338 -0.117 RESID 72 (H): H 6.973 6.973 7.520 -0.547 RESID 73 (V): N 121.486 121.486 120.157 1.329 RESID 73 (V): HA 4.531 4.531 4.423 0.108 RESID 73 (V): CA 59.159 59.159 59.385 -0.226 RESID 73 (V): CB 30.604 30.604 33.405 -2.801 RESID 73 (V): H 7.821 7.821 7.921 -0.100 RESID 74 (P): HA 4.070 4.070 4.668 -0.598 RESID 74 (P): CA 66.637 66.637 64.960 1.677 RESID 74 (P): CB 32.212 32.212 32.086 0.126 RESID 75 (K): N 116.832 116.832 119.310 -2.478 RESID 75 (K): HA 4.099 4.099 4.170 -0.071 RESID 75 (K): C 180.048 180.048 178.185 1.863 RESID 75 (K): CA 59.398 59.398 58.855 0.543 RESID 75 (K): CB 31.296 31.296 31.544 -0.248 RESID 75 (K): H 9.234 9.234 8.718 0.516 RESID 76 (C): N 116.333 116.333 118.717 -2.384 RESID 76 (C): HA 4.320 4.320 4.715 -0.395 RESID 76 (C): C 175.012 175.012 176.568 -1.556 RESID 76 (C): CA 58.297 58.297 59.621 -1.324 RESID 76 (C): CB 38.803 38.803 27.537 11.266 RESID 76 (C): H 7.496 7.496 7.881 -0.385 RESID 77 (W): N 119.987 119.987 122.888 -2.901 RESID 77 (W): HA 4.452 4.452 4.254 0.198 RESID 77 (W): C 177.462 177.462 177.856 -0.394 RESID 77 (W): CA 58.821 58.821 59.912 -1.091 RESID 77 (W): CB 30.425 30.425 29.210 1.215 RESID 77 (W): H 8.254 8.254 8.519 -0.265 RESID 78 (A): N 116.093 116.093 119.450 -3.357 RESID 78 (A): HA 3.736 3.736 3.421 0.315 RESID 78 (A): C 178.845 178.845 178.718 0.127 RESID 78 (A): CA 54.188 54.188 53.837 0.351 RESID 78 (A): CB 18.323 18.323 17.724 0.599 RESID 78 (A): H 7.968 7.968 7.792 0.176 RESID 79 (A): N 116.351 116.351 120.436 -4.085 RESID 79 (A): HA 4.147 4.147 4.194 -0.047 RESID 79 (A): C 178.414 178.414 177.921 0.493 RESID 79 (A): CA 53.243 53.243 54.012 -0.769 RESID 79 (A): CB 19.832 19.832 19.251 0.581 RESID 79 (A): H 6.929 6.929 7.316 -0.387 RESID 80 (I): N 115.150 115.150 117.507 -2.357 RESID 80 (I): HA 4.218 4.218 4.247 -0.029 RESID 80 (I): C 176.350 176.350 176.341 0.009 RESID 80 (I): CA 62.069 62.069 60.067 2.002 RESID 80 (I): CB 39.375 39.375 38.086 1.289 RESID 80 (I): H 8.695 8.695 7.567 1.128 RESID 81 (Q): N 122.564 122.564 121.455 1.109 RESID 81 (Q): HA 3.332 3.332 4.013 -0.681 RESID 81 (Q): C 173.470 173.470 175.454 -1.984 RESID 81 (Q): CA 61.829 61.829 61.187 0.642 RESID 81 (Q): CB 25.973 25.973 26.907 -0.934 RESID 81 (Q): H 7.315 7.315 7.380 -0.065 RESID 82 (P): HA 4.076 4.076 4.332 -0.256 RESID 82 (P): CA 65.894 65.894 64.841 1.053 RESID 82 (P): CB 30.481 30.481 31.715 -1.234 RESID 83 (F): N 119.137 119.137 118.270 0.867 RESID 83 (F): HA 4.289 4.289 4.439 -0.150 RESID 83 (F): C 175.919 175.919 176.172 -0.253 RESID 83 (F): CA 59.712 59.712 56.863 2.849 RESID 83 (F): CB 39.329 39.329 38.913 0.416 RESID 83 (F): H 6.892 6.892 7.949 -1.057 RESID 84 (L): N 116.693 116.693 119.885 -3.192 RESID 84 (L): HA 3.611 3.611 3.487 0.124 RESID 84 (L): C 180.297 180.297 177.539 2.758 RESID 84 (L): CA 57.952 57.952 57.451 0.501 RESID 84 (L): CB 41.645 41.645 41.088 0.557 RESID 84 (L): H 8.589 8.589 8.019 0.570 RESID 85 (C): N 115.085 115.085 114.863 0.222 RESID 85 (C): HA 4.127 4.127 4.334 -0.207 RESID 85 (C): C 175.556 175.556 176.290 -0.734 RESID 85 (C): CA 57.678 57.678 60.087 -2.409 RESID 85 (C): CB 39.396 39.396 27.268 12.128 RESID 85 (C): H 8.001 8.001 7.408 0.593 RESID 86 (A): N 121.743 121.743 121.914 -0.171 RESID 86 (A): HA 3.922 3.922 4.341 -0.419 RESID 86 (A): C 177.745 177.745 177.223 0.522 RESID 86 (A): CA 54.306 54.306 53.763 0.543 RESID 86 (A): CB 18.778 18.778 18.491 0.287 RESID 86 (A): H 7.671 7.671 7.623 0.048 RESID 87 (V): N 115.667 115.667 116.469 -0.802 RESID 87 (V): HA 3.735 3.735 3.634 0.101 RESID 87 (V): C 175.806 175.806 175.193 0.613 RESID 87 (V): CA 64.622 64.622 62.743 1.879 RESID 87 (V): CB 32.936 32.936 31.670 1.266 RESID 87 (V): H 7.460 7.460 7.195 0.265 RESID 88 (F): N 115.306 115.306 116.701 -1.395 RESID 88 (F): HA 4.048 4.048 4.636 -0.588 RESID 88 (F): C 176.192 176.192 175.231 0.961 RESID 88 (F): CA 60.420 60.420 58.216 2.204 RESID 88 (F): CB 40.182 40.182 40.477 -0.295 RESID 88 (F): H 8.930 8.930 7.021 1.909 RESID 89 (K): N 115.470 115.470 119.342 -3.872 RESID 89 (K): HA 4.816 4.816 4.802 0.014 RESID 89 (K): C 184.176 184.176 174.034 10.142 RESID 89 (K): CA 53.428 53.428 53.521 -0.093 RESID 89 (K): CB 33.274 33.274 32.410 0.864 RESID 89 (K): H 7.802 7.802 7.648 0.154 RESID 90 (P): HA 4.250 4.250 4.266 -0.016 RESID 90 (P): CA 62.682 62.682 62.477 0.205 RESID 90 (P): CB 32.358 32.358 32.498 -0.140 RESID 91 (K): N 122.391 122.391 122.331 0.060 RESID 91 (K): HA 3.039 3.039 2.836 0.203 RESID 91 (K): C 173.356 173.356 175.258 -1.902 RESID 91 (K): CA 58.027 58.027 56.079 1.948 RESID 91 (K): CB 31.285 31.285 31.685 -0.400 RESID 91 (K): H 8.537 8.537 8.253 0.284 RESID 92 (C): N 127.562 127.562 126.857 0.705 RESID 92 (C): HA 5.391 5.391 4.760 0.631 RESID 92 (C): C 171.655 171.655 173.571 -1.916 RESID 92 (C): CA 53.804 53.804 57.496 -3.692 RESID 92 (C): CB 41.219 41.219 26.867 14.352 RESID 92 (C): H 7.037 7.037 8.054 -1.017 RESID 93 (E): N 124.483 124.483 127.564 -3.081 RESID 93 (E): HA 4.492 4.492 4.692 -0.200 RESID 93 (E): C 173.371 173.371 174.716 -1.345 RESID 93 (E): CA 54.874 54.874 54.336 0.538 RESID 93 (E): CB 34.630 34.630 32.308 2.322 RESID 93 (E): H 9.401 9.401 7.906 1.495 RESID 94 (K): N 122.694 122.694 120.497 2.197 RESID 94 (K): HA 4.581 4.581 4.707 -0.126 RESID 94 (K): C 176.509 176.509 176.424 0.085 RESID 94 (K): CA 55.856 55.856 55.561 0.295 RESID 94 (K): CB 31.809 31.809 33.059 -1.250 RESID 94 (K): H 8.526 8.526 8.515 0.011 RESID 95 (I): N 128.382 128.382 126.773 1.609 RESID 95 (I): HA 4.049 4.049 4.115 -0.066 RESID 95 (I): C 176.337 176.337 175.994 0.343 RESID 95 (I): CA 60.847 60.847 61.322 -0.475 RESID 95 (I): CB 39.625 39.625 38.088 1.537 RESID 95 (I): H 9.001 9.001 8.548 0.453 RESID 96 (N): N 127.596 127.596 127.545 0.051 RESID 96 (N): HA 4.212 4.212 4.403 -0.191 RESID 96 (N): C 175.496 175.496 175.151 0.345 RESID 96 (N): CA 53.970 53.970 53.564 0.406 RESID 96 (N): CB 37.238 37.238 37.955 -0.717 RESID 96 (N): H 9.474 9.474 9.367 0.107 RESID 97 (G): N 101.656 101.656 103.168 -1.512 RESID 97 (G): C 173.651 173.651 173.570 0.081 RESID 97 (G): CA 45.167 45.167 44.887 0.280 RESID 97 (G): H 8.476 8.476 8.095 0.381 RESID 98 (E): N 120.042 120.042 120.567 -0.525 RESID 98 (E): HA 4.587 4.587 4.510 0.077 RESID 98 (E): C 174.422 174.422 175.208 -0.786 RESID 98 (E): CA 54.294 54.294 54.243 0.051 RESID 98 (E): CB 32.934 32.934 31.613 1.321 RESID 98 (E): H 7.591 7.591 7.645 -0.054 RESID 99 (D): N 126.603 126.603 127.670 -1.067 RESID 99 (D): HA 4.340 4.340 4.494 -0.154 RESID 99 (D): C 176.214 176.214 175.656 0.558 RESID 99 (D): CA 55.408 55.408 55.737 -0.329 RESID 99 (D): CB 41.629 41.629 40.300 1.329 RESID 99 (D): H 8.489 8.489 8.766 -0.277 RESID 100 (M): N 121.977 121.977 121.593 0.384 RESID 100 (M): HA 4.911 4.911 5.312 -0.401 RESID 100 (M): C 172.900 172.900 175.105 -2.205 RESID 100 (M): CA 53.649 53.649 53.526 0.123 RESID 100 (M): CB 35.529 35.529 36.636 -1.107 RESID 100 (M): H 8.853 8.853 8.880 -0.027 RESID 101 (V): N 119.963 119.963 112.184 7.779 RESID 101 (V): HA 4.814 4.814 4.373 0.441 RESID 101 (V): C 172.991 172.991 173.535 -0.544 RESID 101 (V): CA 58.203 58.203 59.681 -1.478 RESID 101 (V): CB 34.629 34.629 35.107 -0.478 RESID 101 (V): H 8.964 8.964 7.967 0.997 RESID 102 (Y): N 125.849 125.849 121.821 4.028 RESID 102 (Y): HA 4.444 4.444 5.077 -0.633 RESID 102 (Y): C 176.464 176.464 175.677 0.787 RESID 102 (Y): CA 57.549 57.549 56.881 0.668 RESID 102 (Y): CB 38.274 38.274 39.610 -1.336 RESID 102 (Y): H 8.137 8.137 7.773 0.364 RESID 103 (L): N 123.151 123.151 126.027 -2.876 RESID 103 (L): HA 4.683 4.683 4.595 0.088 RESID 103 (L): CA 52.426 52.426 53.185 -0.759 RESID 103 (L): CB 42.038 42.038 42.378 -0.340 RESID 103 (L): H 8.308 8.308 8.117 0.191 RESID 104 (P): HA 4.678 4.678 4.531 0.147 RESID 104 (P): CA 61.704 61.704 62.696 -0.992 RESID 104 (P): CB 32.020 32.020 32.190 -0.170 RESID 105 (S): N 113.955 113.955 117.881 -3.926 RESID 105 (S): HA 4.632 4.632 4.603 0.029 RESID 105 (S): C 175.473 175.473 175.842 -0.369 RESID 105 (S): CA 56.324 56.324 57.497 -1.173 RESID 105 (S): CB 65.193 65.193 64.900 0.293 RESID 105 (S): H 7.668 7.668 8.313 -0.645 RESID 106 (Y): N 122.582 122.582 122.383 0.199 RESID 106 (Y): HA 3.724 3.724 4.033 -0.309 RESID 106 (Y): C 178.116 178.116 177.147 0.969 RESID 106 (Y): CA 62.057 62.057 60.675 1.382 RESID 106 (Y): CB 37.925 37.925 37.450 0.475 RESID 106 (Y): H 8.492 8.492 9.053 -0.561 RESID 107 (E): N 118.362 118.362 118.872 -0.510 RESID 107 (E): HA 3.846 3.846 3.288 0.558 RESID 107 (E): C 177.421 177.421 178.359 -0.938 RESID 107 (E): CA 58.867 58.867 59.581 -0.714 RESID 107 (E): CB 28.969 28.969 28.887 0.082 RESID 107 (E): H 8.503 8.503 7.957 0.546 RESID 108 (M): N 116.221 116.221 117.776 -1.555 RESID 108 (M): HA 3.708 3.708 4.030 -0.322 RESID 108 (M): C 176.804 176.804 178.708 -1.904 RESID 108 (M): CA 58.648 58.648 58.104 0.544 RESID 108 (M): CB 33.058 33.058 31.405 1.653 RESID 108 (M): H 7.409 7.409 7.431 -0.022 RESID 109 (C): N 114.131 114.131 116.723 -2.592 RESID 109 (C): HA 3.857 3.857 3.662 0.196 RESID 109 (C): C 178.047 178.047 177.038 1.009 RESID 109 (C): CA 58.737 58.737 60.788 -2.051 RESID 109 (C): CB 35.006 35.006 25.847 9.159 RESID 109 (C): H 6.817 6.817 7.668 -0.851 RESID 110 (R): N 124.629 124.629 120.825 3.804 RESID 110 (R): HA 3.376 3.376 4.087 -0.711 RESID 110 (R): C 179.435 179.435 178.141 1.294 RESID 110 (R): CA 59.641 59.641 57.762 1.879 RESID 110 (R): CB 29.273 29.273 29.400 -0.127 RESID 110 (R): H 8.885 8.885 7.865 1.020 RESID 111 (I): N 113.379 113.379 117.118 -3.739 RESID 111 (I): HA 3.796 3.796 3.765 0.031 RESID 111 (I): C 175.624 175.624 176.718 -1.094 RESID 111 (I): CA 63.811 63.811 63.246 0.565 RESID 111 (I): CB 38.229 38.229 36.931 1.298 RESID 111 (I): H 7.422 7.422 7.744 -0.322 RESID 112 (T): N 109.403 109.403 110.456 -1.053 RESID 112 (T): HA 3.889 3.889 4.332 -0.443 RESID 112 (T): C 175.798 175.798 175.179 0.619 RESID 112 (T): CA 62.856 62.856 61.791 1.065 RESID 112 (T): CB 70.168 70.168 68.676 1.492 RESID 112 (T): H 7.574 7.574 7.402 0.172 RESID 113 (M): N 119.638 119.638 115.932 3.706 RESID 113 (M): HA 3.541 3.541 4.576 -1.035 RESID 113 (M): C 177.174 177.174 176.801 0.373 RESID 113 (M): CA 60.235 60.235 57.691 2.544 RESID 113 (M): CB 32.338 32.338 32.785 -0.447 RESID 113 (M): H 7.152 7.152 7.840 -0.688 RESID 114 (E): N 117.224 117.224 120.510 -3.286 RESID 114 (E): HA 4.114 4.114 4.147 -0.033 RESID 114 (E): CA 60.422 60.422 60.273 0.149 RESID 114 (E): CB 26.103 26.103 28.010 -1.907 RESID 114 (E): H 8.580 8.580 8.681 -0.101 RESID 115 (P): HA 4.304 4.304 4.401 -0.097 RESID 115 (P): CA 65.128 65.128 63.934 1.194 RESID 115 (P): CB 31.141 31.141 31.911 -0.770 RESID 116 (C): N 111.879 111.879 120.868 -8.989 RESID 116 (C): HA 4.679 4.679 4.635 0.044 RESID 116 (C): C 174.808 174.808 176.379 -1.571 RESID 116 (C): CA 54.060 54.060 58.824 -4.764 RESID 116 (C): CB 42.879 42.879 25.356 17.523 RESID 116 (C): H 7.208 7.208 8.426 -1.218 RESID 117 (R): N 123.750 123.750 125.190 -1.440 RESID 117 (R): HA 3.161 3.161 4.311 -1.150 RESID 117 (R): C 178.210 178.210 177.211 0.999 RESID 117 (R): CA 59.743 59.743 58.840 0.903 RESID 117 (R): CB 29.486 29.486 30.738 -1.252 RESID 117 (R): H 7.436 7.436 8.062 -0.626 RESID 118 (I): N 116.384 116.384 118.561 -2.177 RESID 118 (I): HA 4.000 4.000 3.839 0.161 RESID 118 (I): C 176.577 176.577 175.993 0.584 RESID 118 (I): CA 63.166 63.166 62.319 0.847 RESID 118 (I): CB 37.781 37.781 36.718 1.063 RESID 118 (I): H 8.130 8.130 8.213 -0.083 RESID 119 (L): N 119.738 119.738 118.998 0.740 RESID 119 (L): HA 4.540 4.540 4.286 0.254 RESID 119 (L): C 178.346 178.346 177.216 1.130 RESID 119 (L): CA 54.697 54.697 52.706 1.991 RESID 119 (L): CB 42.872 42.872 39.406 3.466 RESID 119 (L): H 7.771 7.771 7.340 0.431 RESID 120 (Y): N 121.945 121.945 116.425 5.520 RESID 120 (Y): HA 4.125 4.125 4.121 0.004 RESID 120 (Y): C 176.169 176.169 175.993 0.176 RESID 120 (Y): CA 59.682 59.682 59.572 0.110 RESID 120 (Y): CB 37.180 37.180 37.915 -0.735 RESID 120 (Y): H 7.886 7.886 6.935 0.951 RESID 121 (N): N 115.992 115.992 109.995 5.997 RESID 121 (N): HA 4.885 4.885 4.842 0.043 RESID 121 (N): C 175.612 175.612 174.876 0.736 RESID 121 (N): CA 52.670 52.670 53.071 -0.401 RESID 121 (N): CB 38.058 38.058 38.594 -0.537 RESID 121 (N): H 8.228 8.228 8.027 0.201 RESID 122 (T): N 109.094 109.094 117.309 -8.215 RESID 122 (T): HA 4.682 4.682 4.273 0.409 RESID 122 (T): C 175.844 175.844 174.697 1.147 RESID 122 (T): CA 61.815 61.815 62.897 -1.082 RESID 122 (T): CB 72.484 72.484 69.947 2.537 RESID 122 (T): H 7.649 7.649 8.232 -0.583 RESID 123 (T): N 112.067 112.067 116.318 -4.251 RESID 123 (T): HA 4.026 4.026 4.540 -0.514 RESID 123 (T): C 175.033 175.033 173.297 1.736 RESID 123 (T): CA 63.174 63.174 61.728 1.446 RESID 123 (T): CB 68.529 68.529 68.658 -0.129 RESID 123 (T): H 8.261 8.261 8.327 -0.066 RESID 124 (F): N 118.139 118.139 127.211 -9.072 RESID 124 (F): HA 4.153 4.153 4.394 -0.241 RESID 124 (F): C 175.398 175.398 174.573 0.825 RESID 124 (F): CA 59.890 59.890 58.500 1.390 RESID 124 (F): CB 39.668 39.668 41.106 -1.438 RESID 124 (F): H 7.764 7.764 8.486 -0.722 RESID 125 (F): N 118.447 118.447 117.391 1.056 RESID 125 (F): HA 4.662 4.662 5.151 -0.489 RESID 125 (F): CA 56.245 56.245 55.061 1.184 RESID 125 (F): CB 38.810 38.810 39.442 -0.632 RESID 125 (F): H 7.670 7.670 8.015 -0.345 RESID 126 (P): HA 4.398 4.398 4.444 -0.046 RESID 126 (P): CA 62.432 62.432 63.992 -1.560 RESID 126 (P): CB 32.670 32.670 32.340 0.329 RESID 127 (K): N 118.753 118.753 117.340 1.413 RESID 127 (K): HA 3.580 3.580 4.309 -0.729 RESID 127 (K): C 177.977 177.977 178.147 -0.170 RESID 127 (K): CA 60.279 60.279 58.887 1.392 RESID 127 (K): CB 31.599 31.599 31.730 -0.131 RESID 127 (K): H 8.565 8.565 8.547 0.018 RESID 128 (F): N 110.638 110.638 117.557 -6.919 RESID 128 (F): HA 4.481 4.481 5.100 -0.619 RESID 128 (F): C 173.946 173.946 174.502 -0.556 RESID 128 (F): CA 57.841 57.841 58.159 -0.318 RESID 128 (F): CB 36.807 36.807 41.717 -4.910 RESID 128 (F): H 6.795 6.795 7.917 -1.122 RESID 129 (L): N 119.653 119.653 116.504 3.149 RESID 129 (L): HA 4.710 4.710 4.316 0.394 RESID 129 (L): C 175.398 175.398 176.120 -0.722 RESID 129 (L): CA 53.169 53.169 53.360 -0.191 RESID 129 (L): CB 44.901 44.901 41.714 3.187 RESID 129 (L): H 7.204 7.204 7.249 -0.045 RESID 130 (R): N 116.807 116.807 121.713 -4.906 RESID 130 (R): HA 4.328 4.328 4.183 0.145 RESID 130 (R): C 177.099 177.099 175.387 1.712 RESID 130 (R): CA 55.250 55.250 56.826 -1.576 RESID 130 (R): CB 30.355 30.355 28.581 1.774 RESID 130 (R): H 7.090 7.090 7.878 -0.788 RESID 131 (C): N 117.271 117.271 119.668 -2.397 RESID 131 (C): HA 4.588 4.588 4.878 -0.290 RESID 131 (C): C 175.022 175.022 173.748 1.274 RESID 131 (C): CA 54.449 54.449 55.915 -1.466 RESID 131 (C): CB 34.958 34.958 30.742 4.216 RESID 131 (C): H 8.210 8.210 8.170 0.040 RESID 132 (N): N 120.232 120.232 121.731 -1.499 RESID 132 (N): HA 4.811 4.811 4.451 0.360 RESID 132 (N): C 175.080 175.080 173.976 1.104 RESID 132 (N): CA 53.188 53.188 53.984 -0.796 RESID 132 (N): CB 40.003 40.003 38.983 1.020 RESID 132 (N): H 7.801 7.801 8.513 -0.712 RESID 133 (E): N 123.435 123.435 120.775 2.660 RESID 133 (E): HA 4.225 4.225 4.365 -0.140 RESID 133 (E): C 176.447 176.447 175.704 0.743 RESID 133 (E): CA 57.928 57.928 56.537 1.391 RESID 133 (E): CB 29.822 29.822 32.410 -2.587 RESID 133 (E): H 9.086 9.086 8.437 0.649 RESID 134 (T): N 113.403 113.403 112.593 0.810 RESID 134 (T): HA 3.964 3.964 3.813 0.151 RESID 134 (T): C 174.853 174.853 174.070 0.783 RESID 134 (T): CA 63.694 63.694 63.377 0.317 RESID 134 (T): CB 68.841 68.841 67.621 1.220 RESID 134 (T): H 8.067 8.067 8.762 -0.695 RESID 135 (L): N 121.377 121.377 114.879 6.498 RESID 135 (L): HA 3.964 3.964 4.253 -0.289 RESID 135 (L): C 176.215 176.215 174.756 1.459 RESID 135 (L): CA 55.656 55.656 54.374 1.282 RESID 135 (L): CB 42.291 42.291 42.632 -0.341 RESID 135 (L): H 7.448 7.448 7.254 0.194 RESID 136 (F): N 117.704 117.704 114.265 3.439 RESID 136 (F): HA 5.202 5.202 4.348 0.854 RESID 136 (F): C 179.412 179.412 174.058 5.354 RESID 136 (F): CA 53.495 53.495 57.565 -4.070 RESID 136 (F): CB 39.248 39.248 36.366 2.882 RESID 136 (F): H 7.542 7.542 7.504 0.038 RESID 137 (P): HA 4.528 4.528 4.427 0.101 RESID 137 (P): CA 62.949 62.949 64.593 -1.643 RESID 137 (P): CB 32.242 32.242 32.358 -0.116 RESID 138 (T): N 114.025 114.025 112.605 1.420 RESID 138 (T): HA 4.324 4.324 3.963 0.361 RESID 138 (T): C 174.175 174.175 174.837 -0.662 RESID 138 (T): CA 61.863 61.863 63.971 -2.108 RESID 138 (T): CB 69.742 69.742 68.810 0.932 RESID 138 (T): H 8.452 8.452 8.005 0.447 N HA C CA CB H RESID 14 (L): -0.275 -0.403 1.867 0.253 -2.964 -0.179 RESID 15 (V): -2.304 -0.066 0.666 -0.233 -0.061 -0.278 RESID 16 (P): ----- -0.080 ----- -1.138 0.098 ----- RESID 17 (R): 5.517 0.132 -1.512 -1.010 1.240 0.277 RESID 18 (G): 4.926 ----- 0.185 -0.128 ----- -0.105 RESID 19 (S): ----- -0.145 ----- -0.113 -0.742 ----- RESID 20 (H): -2.753 0.432 0.465 -1.493 3.504 -0.583 RESID 21 (M): 4.082 -0.081 0.308 -2.720 -3.618 0.140 RESID 22 (V): -3.620 0.103 0.652 -1.433 0.612 0.230 RESID 23 (R): -3.225 -0.051 -0.402 -0.952 1.518 0.625 RESID 24 (R): 1.634 0.170 0.359 1.584 1.960 -0.050 RESID 25 (A): 2.162 -0.054 -2.326 0.643 1.632 0.042 RESID 26 (R): -1.719 0.267 2.870 -0.242 -0.591 -0.307 RESID 27 (C): 7.384 0.829 1.958 -6.178 8.653 1.378 RESID 28 (Y): -3.490 -0.086 ----- 0.743 0.898 -0.112 RESID 29 (P): ----- 0.060 ----- -0.915 -1.030 ----- RESID 30 (T): -4.277 -0.067 -1.953 -2.712 0.955 -0.743 RESID 31 (S): 1.435 0.069 0.227 0.208 1.340 0.177 RESID 32 (N): -1.827 -0.151 0.106 -0.344 -0.905 0.053 RESID 33 (A): -2.655 -0.144 2.361 -0.032 -0.176 -0.121 RESID 34 (T): -3.845 0.295 2.626 -0.969 -0.003 0.116 RESID 35 (N): 1.483 -0.234 -0.159 -0.755 -2.886 -0.514 RESID 36 (T): -9.097 0.547 1.474 -2.196 1.158 -0.568 RESID 37 (C): -4.463 -0.483 0.267 -2.929 18.238 0.320 RESID 38 (F): 3.826 0.048 -0.555 1.409 -0.711 0.125 RESID 39 (G): -2.975 ----- -0.559 -0.254 ----- 0.015 RESID 40 (S): -5.430 0.156 -0.465 -1.535 0.381 -0.596 RESID 41 (K): 0.845 -0.058 0.908 0.275 -0.783 0.318 RESID 42 (L): 2.786 -0.133 ----- 0.859 0.705 0.187 RESID 43 (P): ----- 0.160 ----- -1.107 -2.218 ----- RESID 44 (Y): 3.015 -0.136 -0.069 -1.106 -1.719 -0.319 RESID 45 (E): -1.686 -0.441 1.328 1.486 0.377 -0.160 RESID 46 (L): 0.629 -0.332 -0.517 -0.106 -1.887 0.594 RESID 47 (S): -1.528 0.459 1.536 -3.897 -0.699 -0.493 RESID 48 (S): -8.900 0.010 0.504 1.295 3.182 -0.240 RESID 49 (L): -2.150 -0.022 1.390 -1.303 0.253 0.173 RESID 50 (D): -4.382 -0.197 -0.921 1.794 0.576 0.199 RESID 51 (L): -0.732 0.144 -1.674 -1.958 -2.481 0.916 RESID 52 (T): -3.369 -1.724 -1.009 -1.621 0.926 0.029 RESID 53 (D): ----- -0.335 ----- -0.234 1.280 ----- RESID 54 (F): 0.819 -0.202 1.079 1.192 -1.817 0.314 RESID 55 (H): -1.820 -0.264 0.943 0.493 0.143 0.435 RESID 56 (T): -4.316 0.248 -0.441 -2.200 2.933 -0.055 RESID 57 (E): -2.498 -0.246 0.405 -0.803 0.416 0.123 RESID 58 (K): 2.548 0.033 -0.975 0.219 0.301 0.646 RESID 59 (E): -1.648 -0.085 -0.093 -0.159 1.290 0.025 RESID 60 (L): -1.641 0.173 -0.169 1.520 0.792 -0.002 RESID 61 (N): 0.678 -0.129 0.795 1.137 0.831 0.334 RESID 62 (D): 0.978 -0.045 0.630 0.794 -1.621 0.610 RESID 63 (K): -1.014 0.123 0.662 -3.288 -1.087 -0.001 RESID 64 (L): 0.042 -0.318 0.232 -0.825 -0.430 0.629 RESID 65 (N): -3.346 0.459 0.660 -0.550 0.598 -0.369 RESID 66 (D): 0.691 0.073 0.263 -0.649 -1.148 -0.276 RESID 67 (Y): -4.319 -0.351 -1.401 1.395 -0.838 0.376 RESID 68 (Y): -1.643 0.491 0.276 -0.015 0.185 -0.794 RESID 69 (A): -1.313 0.057 0.115 -0.579 0.793 -0.154 RESID 70 (L): -1.999 -0.135 -0.730 -0.290 -0.745 -0.319 RESID 71 (K): -0.032 -0.423 -0.665 0.165 0.233 -0.896 RESID 72 (H): -4.605 0.063 -1.550 -0.283 -0.117 -0.547 RESID 73 (V): 1.329 0.108 ----- -0.226 -2.801 -0.100 RESID 74 (P): ----- -0.598 ----- 1.677 0.126 ----- RESID 75 (K): -2.478 -0.071 1.863 0.543 -0.248 0.516 RESID 76 (C): -2.384 -0.395 -1.556 -1.324 11.266 -0.385 RESID 77 (W): -2.901 0.198 -0.394 -1.091 1.215 -0.265 RESID 78 (A): -3.357 0.315 0.127 0.351 0.599 0.176 RESID 79 (A): -4.085 -0.047 0.493 -0.769 0.581 -0.387 RESID 80 (I): -2.357 -0.029 0.009 2.002 1.289 1.128 RESID 81 (Q): 1.109 -0.681 -1.984 0.642 -0.934 -0.065 RESID 82 (P): ----- -0.256 ----- 1.053 -1.234 ----- RESID 83 (F): 0.867 -0.150 -0.253 2.849 0.416 -1.057 RESID 84 (L): -3.192 0.124 2.758 0.501 0.557 0.570 RESID 85 (C): 0.222 -0.207 -0.734 -2.409 12.128 0.593 RESID 86 (A): -0.171 -0.419 0.522 0.543 0.287 0.048 RESID 87 (V): -0.802 0.101 0.613 1.879 1.266 0.265 RESID 88 (F): -1.395 -0.588 0.961 2.204 -0.295 1.909 RESID 89 (K): -3.872 0.014 10.142 -0.093 0.864 0.154 RESID 90 (P): ----- -0.016 ----- 0.205 -0.140 ----- RESID 91 (K): 0.060 0.203 -1.902 1.948 -0.400 0.284 RESID 92 (C): 0.705 0.631 -1.916 -3.692 14.352 -1.017 RESID 93 (E): -3.081 -0.200 -1.345 0.538 2.322 1.495 RESID 94 (K): 2.197 -0.126 0.085 0.295 -1.250 0.011 RESID 95 (I): 1.609 -0.066 0.343 -0.475 1.537 0.453 RESID 96 (N): 0.051 -0.191 0.345 0.406 -0.717 0.107 RESID 97 (G): -1.512 ----- 0.081 0.280 ----- 0.381 RESID 98 (E): -0.525 0.077 -0.786 0.051 1.321 -0.054 RESID 99 (D): -1.067 -0.154 0.558 -0.329 1.329 -0.277 RESID 100 (M): 0.384 -0.401 -2.205 0.123 -1.107 -0.027 RESID 101 (V): 7.779 0.441 -0.544 -1.478 -0.478 0.997 RESID 102 (Y): 4.028 -0.633 0.787 0.668 -1.336 0.364 RESID 103 (L): -2.876 0.088 ----- -0.759 -0.340 0.191 RESID 104 (P): ----- 0.147 ----- -0.992 -0.170 ----- RESID 105 (S): -3.926 0.029 -0.369 -1.173 0.293 -0.645 RESID 106 (Y): 0.199 -0.309 0.969 1.382 0.475 -0.561 RESID 107 (E): -0.510 0.558 -0.938 -0.714 0.082 0.546 RESID 108 (M): -1.555 -0.322 -1.904 0.544 1.653 -0.022 RESID 109 (C): -2.592 0.196 1.009 -2.051 9.159 -0.851 RESID 110 (R): 3.804 -0.711 1.294 1.879 -0.127 1.020 RESID 111 (I): -3.739 0.031 -1.094 0.565 1.298 -0.322 RESID 112 (T): -1.053 -0.443 0.619 1.065 1.492 0.172 RESID 113 (M): 3.706 -1.035 0.373 2.544 -0.447 -0.688 RESID 114 (E): -3.286 -0.033 ----- 0.149 -1.907 -0.101 RESID 115 (P): ----- -0.097 ----- 1.194 -0.770 ----- RESID 116 (C): -8.989 0.044 -1.571 -4.764 17.523 -1.218 RESID 117 (R): -1.440 -1.150 0.999 0.903 -1.252 -0.626 RESID 118 (I): -2.177 0.161 0.584 0.847 1.063 -0.083 RESID 119 (L): 0.740 0.254 1.130 1.991 3.466 0.431 RESID 120 (Y): 5.520 0.004 0.176 0.110 -0.735 0.951 RESID 121 (N): 5.997 0.043 0.736 -0.401 -0.537 0.201 RESID 122 (T): -8.215 0.409 1.147 -1.082 2.537 -0.583 RESID 123 (T): -4.251 -0.514 1.736 1.446 -0.129 -0.066 RESID 124 (F): -9.072 -0.241 0.825 1.390 -1.438 -0.722 RESID 125 (F): 1.056 -0.489 ----- 1.184 -0.632 -0.345 RESID 126 (P): ----- -0.046 ----- -1.560 0.329 ----- RESID 127 (K): 1.413 -0.729 -0.170 1.392 -0.131 0.018 RESID 128 (F): -6.919 -0.619 -0.556 -0.318 -4.910 -1.122 RESID 129 (L): 3.149 0.394 -0.722 -0.191 3.187 -0.045 RESID 130 (R): -4.906 0.145 1.712 -1.576 1.774 -0.788 RESID 131 (C): -2.397 -0.290 1.274 -1.466 4.216 0.040 RESID 132 (N): -1.499 0.360 1.104 -0.796 1.020 -0.712 RESID 133 (E): 2.660 -0.140 0.743 1.391 -2.587 0.649 RESID 134 (T): 0.810 0.151 0.783 0.317 1.220 -0.695 RESID 135 (L): 6.498 -0.289 1.459 1.282 -0.341 0.194 RESID 136 (F): 3.439 0.854 5.354 -4.070 2.882 0.038 RESID 137 (P): ----- 0.101 ----- -1.643 -0.116 ----- RESID 138 (T): 1.420 0.361 -0.662 -2.108 0.932 0.447 DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 114 Average Difference: 0.879 +/- 3.382 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 130 Average Difference: 0.058 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.580 ppm Count: 108 Average Difference: -0.315 +/- 1.555 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 126 Average Difference: 0.232 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 3.552 ppm Count: 122 Average Difference: -0.863 +/- 3.459 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 114 Average Difference: -0.015 +/- 0.549 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 110.183 0.217 RESID 13 (G): C 173.560 173.560 171.999 1.561 RESID 13 (G): CA 45.111 45.111 45.566 -0.455 RESID 13 (G): H 8.335 8.335 8.454 -0.119 RESID 14 (L): N 121.222 121.222 122.014 -0.792 RESID 14 (L): HA 4.378 4.378 4.535 -0.157 RESID 14 (L): C 177.119 177.119 174.973 2.146 RESID 14 (L): CA 54.838 54.838 55.062 -0.224 RESID 14 (L): CB 42.429 42.429 43.930 -1.501 RESID 14 (L): H 7.915 7.915 7.473 0.442 RESID 15 (V): N 123.222 123.222 125.795 -2.573 RESID 15 (V): HA 4.335 4.335 4.047 0.288 RESID 15 (V): C 175.602 175.602 174.966 0.636 RESID 15 (V): CA 59.375 59.375 60.208 -0.833 RESID 15 (V): CB 33.197 33.197 32.525 0.672 RESID 15 (V): H 8.297 8.297 8.214 0.083 RESID 16 (P): HA 4.379 4.379 4.537 -0.158 RESID 16 (P): CA 62.925 62.925 63.118 -0.193 RESID 16 (P): CB 32.043 32.043 30.826 1.218 RESID 17 (R): N 122.742 122.742 123.684 -0.942 RESID 17 (R): HA 4.219 4.219 4.780 -0.561 RESID 17 (R): C 176.586 176.586 177.722 -1.136 RESID 17 (R): CA 55.479 55.479 54.257 1.222 RESID 17 (R): CB 30.889 30.889 31.780 -0.891 RESID 17 (R): H 8.469 8.469 7.803 0.666 RESID 18 (G): N 111.993 111.993 108.228 3.765 RESID 18 (G): C 174.453 174.453 175.000 -0.547 RESID 18 (G): CA 45.670 45.670 46.269 -0.599 RESID 18 (G): H 8.538 8.538 8.893 -0.355 RESID 19 (S): HA 4.318 4.318 4.506 -0.188 RESID 19 (S): CA 58.480 58.480 58.452 0.028 RESID 19 (S): CB 63.535 63.535 64.891 -1.356 RESID 20 (H): N 120.039 120.039 120.146 -0.107 RESID 20 (H): HA 4.678 4.678 4.875 -0.197 RESID 20 (H): C 174.263 174.263 174.279 -0.016 RESID 20 (H): CA 55.889 55.889 56.368 -0.479 RESID 20 (H): CB 32.027 32.027 32.200 -0.173 RESID 20 (H): H 8.344 8.344 8.555 -0.211 RESID 21 (M): N 120.453 120.453 116.402 4.051 RESID 21 (M): HA 4.676 4.676 4.690 -0.014 RESID 21 (M): C 174.808 174.808 173.816 0.992 RESID 21 (M): CA 54.232 54.232 56.718 -2.486 RESID 21 (M): CB 32.377 32.377 34.097 -1.720 RESID 21 (M): H 8.587 8.587 8.396 0.191 RESID 22 (V): N 112.794 112.794 119.514 -6.720 RESID 22 (V): HA 5.297 5.297 4.906 0.391 RESID 22 (V): C 175.218 175.218 174.494 0.724 RESID 22 (V): CA 57.885 57.885 60.675 -2.790 RESID 22 (V): CB 35.895 35.895 35.723 0.172 RESID 22 (V): H 7.805 7.805 7.660 0.145 RESID 23 (R): N 117.854 117.854 119.901 -2.047 RESID 23 (R): HA 4.578 4.578 4.572 0.006 RESID 23 (R): C 174.128 174.128 174.109 0.019 RESID 23 (R): CA 54.192 54.192 55.117 -0.925 RESID 23 (R): CB 34.757 34.757 33.252 1.505 RESID 23 (R): H 8.430 8.430 8.074 0.356 RESID 24 (R): N 124.928 124.928 122.276 2.652 RESID 24 (R): HA 4.619 4.619 4.453 0.166 RESID 24 (R): C 176.265 176.265 175.123 1.142 RESID 24 (R): CA 57.824 57.824 56.036 1.788 RESID 24 (R): CB 29.913 29.913 27.903 2.010 RESID 24 (R): H 8.569 8.569 8.607 -0.038 RESID 25 (A): N 127.390 127.390 124.416 2.974 RESID 25 (A): HA 4.379 4.379 4.483 -0.104 RESID 25 (A): C 174.173 174.173 176.461 -2.288 RESID 25 (A): CA 51.382 51.382 50.611 0.771 RESID 25 (A): CB 23.050 23.050 21.207 1.843 RESID 25 (A): H 8.082 8.082 7.930 0.152 RESID 26 (R): N 116.820 116.820 120.053 -3.233 RESID 26 (R): HA 4.692 4.692 4.354 0.338 RESID 26 (R): C 177.847 177.847 175.106 2.741 RESID 26 (R): CA 55.271 55.271 56.545 -1.274 RESID 26 (R): CB 31.215 31.215 31.434 -0.219 RESID 26 (R): H 8.133 8.133 8.539 -0.406 RESID 27 (C): N 126.567 126.567 122.147 4.420 RESID 27 (C): HA 5.732 5.732 5.285 0.447 RESID 27 (C): C 175.288 175.288 174.544 0.744 RESID 27 (C): CA 51.785 51.785 56.728 -4.943 RESID 27 (C): CB 38.246 38.246 28.653 9.593 RESID 27 (C): H 9.709 9.709 8.506 1.203 RESID 28 (Y): N 120.309 120.309 121.153 -0.844 RESID 28 (Y): HA 5.079 5.079 5.096 -0.017 RESID 28 (Y): CA 54.951 54.951 54.038 0.913 RESID 28 (Y): CB 39.807 39.807 38.720 1.087 RESID 28 (Y): H 8.870 8.870 8.939 -0.069 RESID 29 (P): HA 4.836 4.836 4.826 0.010 RESID 29 (P): CA 61.773 61.773 62.778 -1.005 RESID 29 (P): CB 31.173 31.173 32.139 -0.966 RESID 30 (T): N 115.177 115.177 119.719 -4.542 RESID 30 (T): HA 4.253 4.253 4.315 -0.062 RESID 30 (T): C 173.688 173.688 175.439 -1.751 RESID 30 (T): CA 61.324 61.324 64.093 -2.769 RESID 30 (T): CB 70.191 70.191 69.305 0.886 RESID 30 (T): H 7.978 7.978 8.771 -0.793 RESID 31 (S): N 116.822 116.822 115.044 1.778 RESID 31 (S): HA 4.702 4.702 4.645 0.057 RESID 31 (S): C 175.079 175.079 174.863 0.216 RESID 31 (S): CA 57.057 57.057 57.256 -0.199 RESID 31 (S): CB 66.020 66.020 65.141 0.879 RESID 31 (S): H 8.451 8.451 8.291 0.160 RESID 32 (N): N 118.803 118.803 120.199 -1.396 RESID 32 (N): HA 4.385 4.385 4.573 -0.188 RESID 32 (N): C 175.705 175.705 175.455 0.250 RESID 32 (N): CA 55.564 55.564 55.822 -0.258 RESID 32 (N): CB 37.637 37.637 38.637 -1.000 RESID 32 (N): H 8.802 8.802 8.737 0.065 RESID 33 (A): N 118.571 118.571 121.040 -2.469 RESID 33 (A): HA 4.262 4.262 4.363 -0.101 RESID 33 (A): C 179.229 179.229 177.028 2.201 RESID 33 (A): CA 53.087 53.087 53.213 -0.126 RESID 33 (A): CB 19.563 19.563 19.511 0.052 RESID 33 (A): H 8.004 8.004 8.222 -0.218 RESID 34 (T): N 106.312 106.312 110.222 -3.910 RESID 34 (T): HA 4.581 4.581 4.289 0.292 RESID 34 (T): C 175.334 175.334 172.950 2.384 RESID 34 (T): CA 60.586 60.586 61.560 -0.974 RESID 34 (T): CB 70.195 70.195 69.950 0.245 RESID 34 (T): H 7.551 7.551 7.411 0.140 RESID 35 (N): N 122.599 122.599 122.850 -0.251 RESID 35 (N): HA 4.528 4.528 4.700 -0.172 RESID 35 (N): C 174.221 174.221 174.226 -0.005 RESID 35 (N): CA 52.790 52.790 53.715 -0.925 RESID 35 (N): CB 36.768 36.768 39.875 -3.107 RESID 35 (N): H 7.897 7.897 8.468 -0.571 RESID 36 (T): N 107.151 107.151 116.379 -9.228 RESID 36 (T): HA 4.979 4.979 4.417 0.562 RESID 36 (T): C 173.651 173.651 172.425 1.226 RESID 36 (T): CA 59.011 59.011 61.617 -2.607 RESID 36 (T): CB 72.745 72.745 71.749 0.997 RESID 36 (T): H 7.490 7.490 7.997 -0.507 RESID 37 (C): N 118.809 118.809 123.004 -4.195 RESID 37 (C): HA 4.095 4.095 4.626 -0.531 RESID 37 (C): C 173.688 173.688 173.396 0.292 RESID 37 (C): CA 55.634 55.634 58.697 -3.062 RESID 37 (C): CB 45.854 45.854 27.931 17.923 RESID 37 (C): H 8.632 8.632 8.298 0.334 RESID 38 (F): N 128.190 128.190 124.524 3.666 RESID 38 (F): HA 4.275 4.275 4.191 0.084 RESID 38 (F): C 176.261 176.261 176.603 -0.342 RESID 38 (F): CA 59.067 59.067 57.959 1.108 RESID 38 (F): CB 36.576 36.576 37.464 -0.888 RESID 38 (F): H 9.018 9.018 8.941 0.077 RESID 39 (G): N 104.504 104.504 107.326 -2.822 RESID 39 (G): C 174.173 174.173 174.783 -0.610 RESID 39 (G): CA 45.112 45.112 45.409 -0.297 RESID 39 (G): H 8.566 8.566 8.553 0.013 RESID 40 (S): N 116.201 116.201 121.439 -5.238 RESID 40 (S): HA 4.529 4.529 4.408 0.121 RESID 40 (S): C 173.873 173.873 174.341 -0.468 RESID 40 (S): CA 57.436 57.436 58.639 -1.203 RESID 40 (S): CB 63.718 63.718 63.310 0.408 RESID 40 (S): H 7.533 7.533 8.118 -0.585 RESID 41 (K): N 127.456 127.456 126.588 0.868 RESID 41 (K): HA 4.056 4.056 4.118 -0.062 RESID 41 (K): C 176.632 176.632 175.739 0.893 RESID 41 (K): CA 56.409 56.409 56.054 0.355 RESID 41 (K): CB 32.169 32.169 32.935 -0.767 RESID 41 (K): H 8.768 8.768 8.462 0.306 RESID 42 (L): N 128.016 128.016 124.238 3.778 RESID 42 (L): HA 4.120 4.120 4.384 -0.264 RESID 42 (L): CA 52.010 52.010 51.357 0.653 RESID 42 (L): CB 40.680 40.680 39.928 0.752 RESID 42 (L): H 8.304 8.304 8.162 0.142 RESID 43 (P): HA 4.453 4.453 4.227 0.226 RESID 43 (P): CA 62.807 62.807 63.862 -1.055 RESID 43 (P): CB 29.625 29.625 31.582 -1.957 RESID 44 (Y): N 116.871 116.871 114.206 2.665 RESID 44 (Y): HA 4.689 4.689 4.853 -0.164 RESID 44 (Y): C 175.239 175.239 175.233 0.006 RESID 44 (Y): CA 53.718 53.718 54.724 -1.006 RESID 44 (Y): CB 38.637 38.637 40.237 -1.600 RESID 44 (Y): H 6.311 6.311 6.644 -0.333 RESID 45 (E): N 118.221 118.221 119.954 -1.733 RESID 45 (E): HA 4.138 4.138 4.515 -0.377 RESID 45 (E): C 176.282 176.282 175.089 1.193 RESID 45 (E): CA 57.502 57.502 55.869 1.633 RESID 45 (E): CB 31.105 31.105 30.705 0.400 RESID 45 (E): H 8.591 8.591 8.733 -0.142 RESID 46 (L): N 119.826 119.826 119.057 0.769 RESID 46 (L): HA 4.974 4.974 5.378 -0.404 RESID 46 (L): C 175.420 175.420 176.141 -0.721 RESID 46 (L): CA 53.202 53.202 53.296 -0.094 RESID 46 (L): CB 43.587 43.587 45.453 -1.866 RESID 46 (L): H 8.176 8.176 7.607 0.569 RESID 47 (S): N 111.561 111.561 112.823 -1.262 RESID 47 (S): HA 5.020 5.020 4.515 0.505 RESID 47 (S): C 173.833 173.833 172.142 1.691 RESID 47 (S): CA 53.006 53.006 56.989 -3.983 RESID 47 (S): CB 64.691 64.691 65.094 -0.403 RESID 47 (S): H 7.924 7.924 8.334 -0.410 RESID 48 (S): N 111.459 111.459 121.586 -10.127 RESID 48 (S): HA 4.841 4.841 4.949 -0.108 RESID 48 (S): C 175.602 175.602 175.063 0.539 RESID 48 (S): CA 57.388 57.388 55.892 1.496 RESID 48 (S): CB 66.333 66.333 64.091 2.241 RESID 48 (S): H 8.628 8.628 8.614 0.014 RESID 49 (L): N 128.995 128.995 130.714 -1.719 RESID 49 (L): HA 4.383 4.383 4.419 -0.036 RESID 49 (L): C 179.571 179.571 177.849 1.722 RESID 49 (L): CA 56.032 56.032 56.804 -0.772 RESID 49 (L): CB 41.904 41.904 41.579 0.325 RESID 49 (L): H 9.519 9.519 9.310 0.209 RESID 50 (D): N 115.013 115.013 119.220 -4.207 RESID 50 (D): HA 4.168 4.168 4.365 -0.197 RESID 50 (D): C 176.486 176.486 177.761 -1.275 RESID 50 (D): CA 58.352 58.352 56.502 1.850 RESID 50 (D): CB 41.259 41.259 40.810 0.449 RESID 50 (D): H 8.191 8.191 7.753 0.438 RESID 51 (L): N 118.298 118.298 118.965 -0.667 RESID 51 (L): HA 4.329 4.329 4.136 0.193 RESID 51 (L): C 175.556 175.556 177.050 -1.494 RESID 51 (L): CA 54.483 54.483 56.601 -2.118 RESID 51 (L): CB 39.219 39.219 42.651 -3.432 RESID 51 (L): H 8.732 8.732 7.663 1.069 RESID 52 (T): N 106.427 106.427 107.562 -1.135 RESID 52 (T): HA 2.784 2.784 4.449 -1.665 RESID 52 (T): C 172.812 172.812 173.617 -0.805 RESID 52 (T): CA 58.759 58.759 59.991 -1.232 RESID 52 (T): CB 71.985 71.985 70.775 1.210 RESID 52 (T): H 7.574 7.574 7.482 0.092 RESID 53 (D): HA 4.398 4.398 4.615 -0.217 RESID 53 (D): CA 52.757 52.757 52.880 -0.123 RESID 53 (D): CB 40.737 40.737 40.525 0.212 RESID 54 (F): N 117.929 117.929 118.600 -0.671 RESID 54 (F): HA 4.498 4.498 4.426 0.072 RESID 54 (F): C 176.169 176.169 176.382 -0.213 RESID 54 (F): CA 57.477 57.477 57.715 -0.238 RESID 54 (F): CB 39.270 39.270 39.401 -0.131 RESID 54 (F): H 7.575 7.575 7.518 0.057 RESID 55 (H): N 115.333 115.333 116.333 -1.000 RESID 55 (H): HA 4.585 4.585 4.781 -0.196 RESID 55 (H): C 175.080 175.080 174.299 0.781 RESID 55 (H): CA 56.439 56.439 56.103 0.336 RESID 55 (H): CB 31.104 31.104 31.018 0.086 RESID 55 (H): H 9.230 9.230 8.845 0.385 RESID 56 (T): N 106.891 106.891 111.812 -4.921 RESID 56 (T): HA 4.528 4.528 4.293 0.235 RESID 56 (T): C 173.696 173.696 174.144 -0.448 RESID 56 (T): CA 58.725 58.725 60.437 -1.712 RESID 56 (T): CB 72.851 72.851 69.974 2.877 RESID 56 (T): H 7.343 7.343 7.379 -0.036 RESID 57 (E): N 121.798 121.798 124.009 -2.211 RESID 57 (E): HA 3.611 3.611 3.911 -0.300 RESID 57 (E): C 178.417 178.417 178.147 0.270 RESID 57 (E): CA 59.380 59.380 60.125 -0.745 RESID 57 (E): CB 29.873 29.873 29.610 0.263 RESID 57 (E): H 8.841 8.841 8.752 0.089 RESID 58 (K): N 121.091 121.091 118.139 2.952 RESID 58 (K): HA 3.903 3.903 3.894 0.009 RESID 58 (K): C 177.745 177.745 178.379 -0.634 RESID 58 (K): CA 59.470 59.470 59.263 0.207 RESID 58 (K): CB 32.130 32.130 31.757 0.373 RESID 58 (K): H 8.307 8.307 7.656 0.651 RESID 59 (E): N 117.790 117.790 120.014 -2.224 RESID 59 (E): HA 3.852 3.852 3.970 -0.118 RESID 59 (E): C 178.051 178.051 178.205 -0.154 RESID 59 (E): CA 59.094 59.094 59.060 0.034 RESID 59 (E): CB 30.468 30.468 29.436 1.032 RESID 59 (E): H 7.537 7.537 7.515 0.022 RESID 60 (L): N 118.763 118.763 121.020 -2.257 RESID 60 (L): HA 3.211 3.211 2.865 0.346 RESID 60 (L): C 178.070 178.070 178.401 -0.331 RESID 60 (L): CA 59.007 59.007 57.468 1.539 RESID 60 (L): CB 42.750 42.750 41.835 0.915 RESID 60 (L): H 7.321 7.321 7.295 0.026 RESID 61 (N): N 116.987 116.987 116.685 0.302 RESID 61 (N): HA 4.127 4.127 4.246 -0.119 RESID 61 (N): C 177.689 177.689 177.375 0.314 RESID 61 (N): CA 57.310 57.310 56.389 0.921 RESID 61 (N): CB 39.288 39.288 38.509 0.779 RESID 61 (N): H 8.335 8.335 7.971 0.364 RESID 62 (D): N 120.935 120.935 119.463 1.472 RESID 62 (D): HA 4.306 4.306 4.322 -0.016 RESID 62 (D): C 178.868 178.868 177.747 1.121 RESID 62 (D): CA 57.510 57.510 56.718 0.792 RESID 62 (D): CB 39.596 39.596 40.426 -0.830 RESID 62 (D): H 8.376 8.376 7.916 0.460 RESID 63 (K): N 119.626 119.626 119.189 0.437 RESID 63 (K): HA 4.168 4.168 4.187 -0.019 RESID 63 (K): C 179.458 179.458 178.694 0.764 RESID 63 (K): CA 55.698 55.698 58.324 -2.626 RESID 63 (K): CB 31.082 31.082 32.368 -1.286 RESID 63 (K): H 7.748 7.748 7.524 0.224 RESID 64 (L): N 120.255 120.255 122.110 -1.855 RESID 64 (L): HA 3.688 3.688 3.974 -0.286 RESID 64 (L): C 178.732 178.732 178.720 0.012 RESID 64 (L): CA 57.722 57.722 58.244 -0.522 RESID 64 (L): CB 41.236 41.236 41.674 -0.438 RESID 64 (L): H 8.221 8.221 7.649 0.572 RESID 65 (N): N 113.630 113.630 116.898 -3.268 RESID 65 (N): HA 4.580 4.580 4.116 0.464 RESID 65 (N): C 178.394 178.394 177.805 0.589 RESID 65 (N): CA 55.628 55.628 56.105 -0.477 RESID 65 (N): CB 38.269 38.269 37.728 0.541 RESID 65 (N): H 7.482 7.482 7.779 -0.297 RESID 66 (D): N 120.683 120.683 120.120 0.563 RESID 66 (D): HA 4.482 4.482 4.411 0.071 RESID 66 (D): C 179.095 179.095 178.794 0.301 RESID 66 (D): CA 56.623 56.623 57.672 -1.049 RESID 66 (D): CB 39.883 39.883 41.185 -1.302 RESID 66 (D): H 7.834 7.834 8.134 -0.300 RESID 67 (Y): N 116.512 116.512 120.231 -3.719 RESID 67 (Y): HA 3.984 3.984 4.141 -0.157 RESID 67 (Y): C 176.554 176.554 177.709 -1.155 RESID 67 (Y): CA 62.142 62.142 60.504 1.639 RESID 67 (Y): CB 37.436 37.436 38.216 -0.780 RESID 67 (Y): H 8.132 8.132 7.676 0.456 RESID 68 (Y): N 118.786 118.786 120.282 -1.496 RESID 68 (Y): HA 3.632 3.632 3.080 0.552 RESID 68 (Y): C 177.915 177.915 177.633 0.282 RESID 68 (Y): CA 61.395 61.395 61.594 -0.199 RESID 68 (Y): CB 37.345 37.345 37.190 0.155 RESID 68 (Y): H 7.558 7.558 8.136 -0.578 RESID 69 (A): N 120.715 120.715 121.605 -0.890 RESID 69 (A): HA 3.935 3.935 3.875 0.060 RESID 69 (A): C 179.390 179.390 178.904 0.486 RESID 69 (A): CA 54.015 54.015 54.652 -0.637 RESID 69 (A): CB 18.529 18.529 18.111 0.417 RESID 69 (A): H 7.453 7.453 7.704 -0.251 RESID 70 (L): N 117.212 117.212 119.097 -1.885 RESID 70 (L): HA 3.765 3.765 3.920 -0.155 RESID 70 (L): C 177.280 177.280 178.045 -0.765 RESID 70 (L): CA 56.634 56.634 56.922 -0.288 RESID 70 (L): CB 41.045 41.045 41.865 -0.820 RESID 70 (L): H 7.764 7.764 8.049 -0.285 RESID 71 (K): N 118.756 118.756 118.902 -0.146 RESID 71 (K): HA 3.039 3.039 3.341 -0.302 RESID 71 (K): C 177.121 177.121 177.806 -0.685 RESID 71 (K): CA 58.865 58.865 58.696 0.170 RESID 71 (K): CB 31.247 31.247 30.929 0.318 RESID 71 (K): H 7.001 7.001 7.856 -0.855 RESID 72 (H): N 113.331 113.331 118.074 -4.743 RESID 72 (H): HA 4.304 4.304 4.291 0.013 RESID 72 (H): C 174.232 174.232 176.074 -1.842 RESID 72 (H): CA 57.245 57.245 58.611 -1.366 RESID 72 (H): CB 30.221 30.221 30.383 -0.162 RESID 72 (H): H 6.973 6.973 7.574 -0.601 RESID 73 (V): N 121.486 121.486 120.482 1.004 RESID 73 (V): HA 4.531 4.531 4.485 0.046 RESID 73 (V): CA 59.159 59.159 59.705 -0.546 RESID 73 (V): CB 30.604 30.604 33.124 -2.520 RESID 73 (V): H 7.821 7.821 8.021 -0.200 RESID 74 (P): HA 4.070 4.070 4.546 -0.476 RESID 74 (P): CA 66.637 66.637 65.164 1.473 RESID 74 (P): CB 32.212 32.212 32.057 0.155 RESID 75 (K): N 116.832 116.832 118.038 -1.206 RESID 75 (K): HA 4.099 4.099 4.129 -0.030 RESID 75 (K): C 180.048 180.048 177.150 2.898 RESID 75 (K): CA 59.398 59.398 58.835 0.563 RESID 75 (K): CB 31.296 31.296 31.446 -0.150 RESID 75 (K): H 9.234 9.234 8.657 0.577 RESID 76 (C): N 116.333 116.333 117.475 -1.142 RESID 76 (C): HA 4.320 4.320 4.686 -0.366 RESID 76 (C): C 175.012 175.012 175.963 -0.951 RESID 76 (C): CA 58.297 58.297 60.001 -1.704 RESID 76 (C): CB 38.803 38.803 28.677 10.127 RESID 76 (C): H 7.496 7.496 7.712 -0.216 RESID 77 (W): N 119.987 119.987 123.218 -3.231 RESID 77 (W): HA 4.452 4.452 4.251 0.201 RESID 77 (W): C 177.462 177.462 177.771 -0.309 RESID 77 (W): CA 58.821 58.821 59.973 -1.152 RESID 77 (W): CB 30.425 30.425 29.326 1.099 RESID 77 (W): H 8.254 8.254 8.742 -0.488 RESID 78 (A): N 116.093 116.093 119.378 -3.285 RESID 78 (A): HA 3.736 3.736 3.451 0.285 RESID 78 (A): C 178.845 178.845 178.667 0.178 RESID 78 (A): CA 54.188 54.188 53.805 0.383 RESID 78 (A): CB 18.323 18.323 17.746 0.577 RESID 78 (A): H 7.968 7.968 7.787 0.181 RESID 79 (A): N 116.351 116.351 120.570 -4.219 RESID 79 (A): HA 4.147 4.147 4.195 -0.048 RESID 79 (A): C 178.414 178.414 177.994 0.420 RESID 79 (A): CA 53.243 53.243 54.038 -0.795 RESID 79 (A): CB 19.832 19.832 19.255 0.577 RESID 79 (A): H 6.929 6.929 7.435 -0.506 RESID 80 (I): N 115.150 115.150 117.432 -2.282 RESID 80 (I): HA 4.218 4.218 4.252 -0.034 RESID 80 (I): C 176.350 176.350 176.314 0.036 RESID 80 (I): CA 62.069 62.069 60.044 2.025 RESID 80 (I): CB 39.375 39.375 38.049 1.326 RESID 80 (I): H 8.695 8.695 7.559 1.136 RESID 81 (Q): N 122.564 122.564 121.556 1.008 RESID 81 (Q): HA 3.332 3.332 3.985 -0.653 RESID 81 (Q): C 173.470 173.470 175.375 -1.905 RESID 81 (Q): CA 61.829 61.829 61.021 0.808 RESID 81 (Q): CB 25.973 25.973 26.840 -0.867 RESID 81 (Q): H 7.315 7.315 7.447 -0.132 RESID 82 (P): HA 4.076 4.076 4.327 -0.251 RESID 82 (P): CA 65.894 65.894 64.842 1.052 RESID 82 (P): CB 30.481 30.481 31.701 -1.220 RESID 83 (F): N 119.137 119.137 118.387 0.750 RESID 83 (F): HA 4.289 4.289 4.437 -0.148 RESID 83 (F): C 175.919 175.919 176.314 -0.395 RESID 83 (F): CA 59.712 59.712 56.896 2.816 RESID 83 (F): CB 39.329 39.329 38.847 0.482 RESID 83 (F): H 6.892 6.892 7.938 -1.046 RESID 84 (L): N 116.693 116.693 119.797 -3.104 RESID 84 (L): HA 3.611 3.611 3.561 0.050 RESID 84 (L): C 180.297 180.297 178.313 1.984 RESID 84 (L): CA 57.952 57.952 57.773 0.179 RESID 84 (L): CB 41.645 41.645 40.941 0.704 RESID 84 (L): H 8.589 8.589 7.946 0.643 RESID 85 (C): N 115.085 115.085 114.828 0.257 RESID 85 (C): HA 4.127 4.127 4.315 -0.188 RESID 85 (C): C 175.556 175.556 176.286 -0.730 RESID 85 (C): CA 57.678 57.678 60.118 -2.440 RESID 85 (C): CB 39.396 39.396 27.238 12.158 RESID 85 (C): H 8.001 8.001 7.395 0.606 RESID 86 (A): N 121.743 121.743 121.917 -0.174 RESID 86 (A): HA 3.922 3.922 4.298 -0.376 RESID 86 (A): C 177.745 177.745 177.254 0.491 RESID 86 (A): CA 54.306 54.306 53.826 0.480 RESID 86 (A): CB 18.778 18.778 18.427 0.350 RESID 86 (A): H 7.671 7.671 7.611 0.060 RESID 87 (V): N 115.667 115.667 116.403 -0.736 RESID 87 (V): HA 3.735 3.735 3.556 0.179 RESID 87 (V): C 175.806 175.806 175.092 0.714 RESID 87 (V): CA 64.622 64.622 62.757 1.865 RESID 87 (V): CB 32.936 32.936 31.785 1.151 RESID 87 (V): H 7.460 7.460 7.164 0.296 RESID 88 (F): N 115.306 115.306 116.480 -1.174 RESID 88 (F): HA 4.048 4.048 4.605 -0.557 RESID 88 (F): C 176.192 176.192 175.266 0.926 RESID 88 (F): CA 60.420 60.420 58.254 2.166 RESID 88 (F): CB 40.182 40.182 40.439 -0.257 RESID 88 (F): H 8.930 8.930 6.994 1.936 RESID 89 (K): N 115.470 115.470 119.201 -3.731 RESID 89 (K): HA 4.816 4.816 4.825 -0.009 RESID 89 (K): C 184.176 184.176 173.579 10.597 RESID 89 (K): CA 53.428 53.428 53.429 -0.001 RESID 89 (K): CB 33.274 33.274 32.309 0.965 RESID 89 (K): H 7.802 7.802 7.704 0.098 RESID 90 (P): HA 4.250 4.250 4.216 0.034 RESID 90 (P): CA 62.682 62.682 62.347 0.335 RESID 90 (P): CB 32.358 32.358 32.580 -0.222 RESID 91 (K): N 122.391 122.391 121.253 1.138 RESID 91 (K): HA 3.039 3.039 2.993 0.046 RESID 91 (K): C 173.356 173.356 175.247 -1.891 RESID 91 (K): CA 58.027 58.027 55.722 2.305 RESID 91 (K): CB 31.285 31.285 31.779 -0.493 RESID 91 (K): H 8.537 8.537 8.212 0.325 RESID 92 (C): N 127.562 127.562 126.351 1.211 RESID 92 (C): HA 5.391 5.391 4.728 0.663 RESID 92 (C): C 171.655 171.655 173.683 -2.028 RESID 92 (C): CA 53.804 53.804 57.948 -4.144 RESID 92 (C): CB 41.219 41.219 26.768 14.451 RESID 92 (C): H 7.037 7.037 8.127 -1.091 RESID 93 (E): N 124.483 124.483 127.544 -3.061 RESID 93 (E): HA 4.492 4.492 4.686 -0.194 RESID 93 (E): C 173.371 173.371 174.595 -1.224 RESID 93 (E): CA 54.874 54.874 54.419 0.455 RESID 93 (E): CB 34.630 34.630 32.383 2.247 RESID 93 (E): H 9.401 9.401 8.481 0.920 RESID 94 (K): N 122.694 122.694 120.603 2.091 RESID 94 (K): HA 4.581 4.581 4.669 -0.088 RESID 94 (K): C 176.509 176.509 176.359 0.150 RESID 94 (K): CA 55.856 55.856 55.367 0.489 RESID 94 (K): CB 31.809 31.809 33.096 -1.287 RESID 94 (K): H 8.526 8.526 8.504 0.022 RESID 95 (I): N 128.382 128.382 127.282 1.100 RESID 95 (I): HA 4.049 4.049 4.054 -0.005 RESID 95 (I): C 176.337 176.337 175.874 0.463 RESID 95 (I): CA 60.847 60.847 60.493 0.354 RESID 95 (I): CB 39.625 39.625 37.919 1.706 RESID 95 (I): H 9.001 9.001 8.695 0.306 RESID 96 (N): N 127.596 127.596 127.771 -0.175 RESID 96 (N): HA 4.212 4.212 4.404 -0.192 RESID 96 (N): C 175.496 175.496 175.236 0.260 RESID 96 (N): CA 53.970 53.970 53.788 0.182 RESID 96 (N): CB 37.238 37.238 37.915 -0.677 RESID 96 (N): H 9.474 9.474 9.311 0.163 RESID 97 (G): N 101.656 101.656 103.020 -1.364 RESID 97 (G): C 173.651 173.651 173.478 0.173 RESID 97 (G): CA 45.167 45.167 44.881 0.286 RESID 97 (G): H 8.476 8.476 7.939 0.537 RESID 98 (E): N 120.042 120.042 120.262 -0.220 RESID 98 (E): HA 4.587 4.587 4.474 0.113 RESID 98 (E): C 174.422 174.422 175.072 -0.650 RESID 98 (E): CA 54.294 54.294 54.312 -0.018 RESID 98 (E): CB 32.934 32.934 31.555 1.379 RESID 98 (E): H 7.591 7.591 7.834 -0.243 RESID 99 (D): N 126.603 126.603 127.913 -1.310 RESID 99 (D): HA 4.340 4.340 4.547 -0.207 RESID 99 (D): C 176.214 176.214 175.498 0.716 RESID 99 (D): CA 55.408 55.408 55.867 -0.459 RESID 99 (D): CB 41.629 41.629 40.387 1.242 RESID 99 (D): H 8.489 8.489 8.795 -0.306 RESID 100 (M): N 121.977 121.977 121.425 0.552 RESID 100 (M): HA 4.911 4.911 5.442 -0.531 RESID 100 (M): C 172.900 172.900 174.548 -1.648 RESID 100 (M): CA 53.649 53.649 53.776 -0.127 RESID 100 (M): CB 35.529 35.529 36.963 -1.434 RESID 100 (M): H 8.853 8.853 8.842 0.011 RESID 101 (V): N 119.963 119.963 113.697 6.266 RESID 101 (V): HA 4.814 4.814 4.339 0.475 RESID 101 (V): C 172.991 172.991 174.058 -1.067 RESID 101 (V): CA 58.203 58.203 59.033 -0.830 RESID 101 (V): CB 34.629 34.629 34.187 0.442 RESID 101 (V): H 8.964 8.964 8.089 0.875 RESID 102 (Y): N 125.849 125.849 121.215 4.634 RESID 102 (Y): HA 4.444 4.444 4.790 -0.346 RESID 102 (Y): C 176.464 176.464 175.816 0.648 RESID 102 (Y): CA 57.549 57.549 56.609 0.939 RESID 102 (Y): CB 38.274 38.274 38.319 -0.045 RESID 102 (Y): H 8.137 8.137 7.746 0.391 RESID 103 (L): N 123.151 123.151 126.272 -3.121 RESID 103 (L): HA 4.683 4.683 4.456 0.227 RESID 103 (L): CA 52.426 52.426 54.335 -1.909 RESID 103 (L): CB 42.038 42.038 42.034 0.004 RESID 103 (L): H 8.308 8.308 8.307 0.001 RESID 104 (P): HA 4.678 4.678 4.613 0.065 RESID 104 (P): CA 61.704 61.704 62.820 -1.116 RESID 104 (P): CB 32.020 32.020 32.698 -0.678 RESID 105 (S): N 113.955 113.955 115.810 -1.855 RESID 105 (S): HA 4.632 4.632 4.596 0.036 RESID 105 (S): C 175.473 175.473 176.227 -0.754 RESID 105 (S): CA 56.324 56.324 57.136 -0.812 RESID 105 (S): CB 65.193 65.193 64.722 0.471 RESID 105 (S): H 7.668 7.668 8.272 -0.604 RESID 106 (Y): N 122.582 122.582 121.665 0.917 RESID 106 (Y): HA 3.724 3.724 4.034 -0.310 RESID 106 (Y): C 178.116 178.116 177.466 0.650 RESID 106 (Y): CA 62.057 62.057 60.465 1.592 RESID 106 (Y): CB 37.925 37.925 37.467 0.458 RESID 106 (Y): H 8.492 8.492 9.305 -0.813 RESID 107 (E): N 118.362 118.362 119.356 -0.994 RESID 107 (E): HA 3.846 3.846 3.557 0.289 RESID 107 (E): C 177.421 177.421 178.700 -1.279 RESID 107 (E): CA 58.867 58.867 59.200 -0.333 RESID 107 (E): CB 28.969 28.969 28.892 0.077 RESID 107 (E): H 8.503 8.503 8.037 0.466 RESID 108 (M): N 116.221 116.221 118.001 -1.780 RESID 108 (M): HA 3.708 3.708 3.994 -0.286 RESID 108 (M): C 176.804 176.804 177.948 -1.144 RESID 108 (M): CA 58.648 58.648 58.196 0.452 RESID 108 (M): CB 33.058 33.058 31.558 1.500 RESID 108 (M): H 7.409 7.409 7.842 -0.433 RESID 109 (C): N 114.131 114.131 116.882 -2.751 RESID 109 (C): HA 3.857 3.857 3.747 0.110 RESID 109 (C): C 178.047 178.047 176.493 1.554 RESID 109 (C): CA 58.737 58.737 60.159 -1.422 RESID 109 (C): CB 35.006 35.006 26.087 8.919 RESID 109 (C): H 6.817 6.817 7.709 -0.892 RESID 110 (R): N 124.629 124.629 121.345 3.284 RESID 110 (R): HA 3.376 3.376 4.021 -0.645 RESID 110 (R): C 179.435 179.435 178.043 1.392 RESID 110 (R): CA 59.641 59.641 59.143 0.498 RESID 110 (R): CB 29.273 29.273 29.558 -0.285 RESID 110 (R): H 8.885 8.885 7.692 1.193 RESID 111 (I): N 113.379 113.379 116.648 -3.269 RESID 111 (I): HA 3.796 3.796 3.793 0.003 RESID 111 (I): C 175.624 175.624 177.208 -1.584 RESID 111 (I): CA 63.811 63.811 63.835 -0.024 RESID 111 (I): CB 38.229 38.229 36.861 1.368 RESID 111 (I): H 7.422 7.422 7.771 -0.349 RESID 112 (T): N 109.403 109.403 108.412 0.991 RESID 112 (T): HA 3.889 3.889 4.286 -0.397 RESID 112 (T): C 175.798 175.798 176.087 -0.289 RESID 112 (T): CA 62.856 62.856 63.986 -1.130 RESID 112 (T): CB 70.168 70.168 69.500 0.668 RESID 112 (T): H 7.574 7.574 7.420 0.154 RESID 113 (M): N 119.638 119.638 121.529 -1.891 RESID 113 (M): HA 3.541 3.541 4.527 -0.986 RESID 113 (M): C 177.174 177.174 177.611 -0.437 RESID 113 (M): CA 60.235 60.235 58.753 1.482 RESID 113 (M): CB 32.338 32.338 32.953 -0.615 RESID 113 (M): H 7.152 7.152 7.815 -0.663 RESID 114 (E): N 117.224 117.224 119.027 -1.803 RESID 114 (E): HA 4.114 4.114 4.168 -0.054 RESID 114 (E): CA 60.422 60.422 59.804 0.618 RESID 114 (E): CB 26.103 26.103 29.008 -2.905 RESID 114 (E): H 8.580 8.580 7.709 0.871 RESID 115 (P): HA 4.304 4.304 4.368 -0.064 RESID 115 (P): CA 65.128 65.128 64.231 0.897 RESID 115 (P): CB 31.141 31.141 31.934 -0.793 RESID 116 (C): N 111.879 111.879 120.498 -8.619 RESID 116 (C): HA 4.679 4.679 4.894 -0.215 RESID 116 (C): C 174.808 174.808 175.164 -0.356 RESID 116 (C): CA 54.060 54.060 57.709 -3.650 RESID 116 (C): CB 42.879 42.879 26.161 16.718 RESID 116 (C): H 7.208 7.208 8.156 -0.948 RESID 117 (R): N 123.750 123.750 125.003 -1.253 RESID 117 (R): HA 3.161 3.161 4.289 -1.128 RESID 117 (R): C 178.210 178.210 176.963 1.247 RESID 117 (R): CA 59.743 59.743 58.724 1.019 RESID 117 (R): CB 29.486 29.486 30.556 -1.070 RESID 117 (R): H 7.436 7.436 8.554 -1.118 RESID 118 (I): N 116.384 116.384 116.964 -0.580 RESID 118 (I): HA 4.000 4.000 4.074 -0.074 RESID 118 (I): C 176.577 176.577 176.370 0.207 RESID 118 (I): CA 63.166 63.166 62.575 0.591 RESID 118 (I): CB 37.781 37.781 36.835 0.946 RESID 118 (I): H 8.130 8.130 8.405 -0.275 RESID 119 (L): N 119.738 119.738 117.835 1.903 RESID 119 (L): HA 4.540 4.540 4.423 0.117 RESID 119 (L): C 178.346 178.346 177.179 1.167 RESID 119 (L): CA 54.697 54.697 53.895 0.801 RESID 119 (L): CB 42.872 42.872 40.855 2.017 RESID 119 (L): H 7.771 7.771 7.493 0.278 RESID 120 (Y): N 121.945 121.945 117.281 4.664 RESID 120 (Y): HA 4.125 4.125 4.210 -0.085 RESID 120 (Y): C 176.169 176.169 174.932 1.237 RESID 120 (Y): CA 59.682 59.682 58.783 0.898 RESID 120 (Y): CB 37.180 37.180 38.126 -0.946 RESID 120 (Y): H 7.886 7.886 8.205 -0.319 RESID 121 (N): N 115.992 115.992 112.023 3.969 RESID 121 (N): HA 4.885 4.885 4.546 0.339 RESID 121 (N): C 175.612 175.612 175.133 0.479 RESID 121 (N): CA 52.670 52.670 53.049 -0.379 RESID 121 (N): CB 38.058 38.058 39.369 -1.311 RESID 121 (N): H 8.228 8.228 7.300 0.928 RESID 122 (T): N 109.094 109.094 119.114 -10.020 RESID 122 (T): HA 4.682 4.682 4.295 0.387 RESID 122 (T): C 175.844 175.844 175.488 0.356 RESID 122 (T): CA 61.815 61.815 63.634 -1.819 RESID 122 (T): CB 72.484 72.484 69.347 3.137 RESID 122 (T): H 7.649 7.649 7.794 -0.145 RESID 123 (T): N 112.067 112.067 118.405 -6.338 RESID 123 (T): HA 4.026 4.026 4.407 -0.381 RESID 123 (T): C 175.033 175.033 174.246 0.787 RESID 123 (T): CA 63.174 63.174 61.162 2.012 RESID 123 (T): CB 68.529 68.529 67.905 0.624 RESID 123 (T): H 8.261 8.261 8.625 -0.364 RESID 124 (F): N 118.139 118.139 123.375 -5.236 RESID 124 (F): HA 4.153 4.153 4.343 -0.190 RESID 124 (F): C 175.398 175.398 174.848 0.550 RESID 124 (F): CA 59.890 59.890 59.177 0.713 RESID 124 (F): CB 39.668 39.668 39.956 -0.288 RESID 124 (F): H 7.764 7.764 8.143 -0.379 RESID 125 (F): N 118.447 118.447 116.697 1.750 RESID 125 (F): HA 4.662 4.662 4.784 -0.122 RESID 125 (F): CA 56.245 56.245 55.190 1.055 RESID 125 (F): CB 38.810 38.810 38.730 0.080 RESID 125 (F): H 7.670 7.670 7.823 -0.153 RESID 126 (P): HA 4.398 4.398 4.459 -0.061 RESID 126 (P): CA 62.432 62.432 64.029 -1.597 RESID 126 (P): CB 32.670 32.670 32.255 0.415 RESID 127 (K): N 118.753 118.753 120.260 -1.507 RESID 127 (K): HA 3.580 3.580 4.283 -0.703 RESID 127 (K): C 177.977 177.977 178.458 -0.481 RESID 127 (K): CA 60.279 60.279 59.465 0.814 RESID 127 (K): CB 31.599 31.599 32.380 -0.781 RESID 127 (K): H 8.565 8.565 8.658 -0.093 RESID 128 (F): N 110.638 110.638 114.880 -4.242 RESID 128 (F): HA 4.481 4.481 4.690 -0.209 RESID 128 (F): C 173.946 173.946 175.833 -1.887 RESID 128 (F): CA 57.841 57.841 59.190 -1.349 RESID 128 (F): CB 36.807 36.807 38.510 -1.703 RESID 128 (F): H 6.795 6.795 8.244 -1.449 RESID 129 (L): N 119.653 119.653 121.019 -1.366 RESID 129 (L): HA 4.710 4.710 3.889 0.821 RESID 129 (L): C 175.398 175.398 177.563 -2.165 RESID 129 (L): CA 53.169 53.169 55.269 -2.100 RESID 129 (L): CB 44.901 44.901 41.989 2.912 RESID 129 (L): H 7.204 7.204 7.325 -0.121 RESID 130 (R): N 116.807 116.807 117.106 -0.299 RESID 130 (R): HA 4.328 4.328 3.960 0.368 RESID 130 (R): C 177.099 177.099 174.973 2.126 RESID 130 (R): CA 55.250 55.250 57.164 -1.915 RESID 130 (R): CB 30.355 30.355 28.183 2.172 RESID 130 (R): H 7.090 7.090 7.762 -0.672 RESID 131 (C): N 117.271 117.271 117.008 0.263 RESID 131 (C): HA 4.588 4.588 4.667 -0.079 RESID 131 (C): C 175.022 175.022 173.750 1.272 RESID 131 (C): CA 54.449 54.449 57.653 -3.204 RESID 131 (C): CB 34.958 34.958 30.252 4.706 RESID 131 (C): H 8.210 8.210 8.014 0.196 RESID 132 (N): N 120.232 120.232 123.015 -2.783 RESID 132 (N): HA 4.811 4.811 4.760 0.051 RESID 132 (N): C 175.080 175.080 175.024 0.056 RESID 132 (N): CA 53.188 53.188 53.207 -0.019 RESID 132 (N): CB 40.003 40.003 39.486 0.517 RESID 132 (N): H 7.801 7.801 8.477 -0.676 RESID 133 (E): N 123.435 123.435 121.902 1.533 RESID 133 (E): HA 4.225 4.225 4.396 -0.171 RESID 133 (E): C 176.447 176.447 177.134 -0.687 RESID 133 (E): CA 57.928 57.928 57.146 0.782 RESID 133 (E): CB 29.822 29.822 30.012 -0.190 RESID 133 (E): H 9.086 9.086 8.755 0.331 RESID 134 (T): N 113.403 113.403 113.864 -0.461 RESID 134 (T): HA 3.964 3.964 4.082 -0.118 RESID 134 (T): C 174.853 174.853 175.646 -0.793 RESID 134 (T): CA 63.694 63.694 63.063 0.631 RESID 134 (T): CB 68.841 68.841 69.079 -0.238 RESID 134 (T): H 8.067 8.067 8.075 -0.008 RESID 135 (L): N 121.377 121.377 121.224 0.153 RESID 135 (L): HA 3.964 3.964 4.295 -0.331 RESID 135 (L): C 176.215 176.215 176.821 -0.606 RESID 135 (L): CA 55.656 55.656 55.536 0.120 RESID 135 (L): CB 42.291 42.291 42.245 0.046 RESID 135 (L): H 7.448 7.448 7.506 -0.058 RESID 136 (F): N 117.704 117.704 117.965 -0.261 RESID 136 (F): HA 5.202 5.202 4.881 0.321 RESID 136 (F): C 179.412 179.412 174.962 4.450 RESID 136 (F): CA 53.495 53.495 55.420 -1.925 RESID 136 (F): CB 39.248 39.248 38.058 1.190 RESID 136 (F): H 7.542 7.542 8.785 -1.243 RESID 137 (P): HA 4.528 4.528 4.491 0.037 RESID 137 (P): CA 62.949 62.949 63.925 -0.975 RESID 137 (P): CB 32.242 32.242 32.188 0.054 RESID 138 (T): N 114.025 114.025 115.187 -1.162 RESID 138 (T): HA 4.324 4.324 4.443 -0.119 RESID 138 (T): C 174.175 174.175 174.245 -0.070 RESID 138 (T): CA 61.863 61.863 60.991 0.872 RESID 138 (T): CB 69.742 69.742 70.068 -0.326 RESID 138 (T): H 8.452 8.452 8.080 0.372 N HA C CA CB H RESID 14 (L): -0.792 -0.157 2.146 -0.224 -1.501 0.442 RESID 15 (V): -2.573 0.288 0.636 -0.833 0.672 0.083 RESID 16 (P): ----- -0.158 ----- -0.193 1.218 ----- RESID 17 (R): -0.942 -0.561 -1.136 1.222 -0.891 0.666 RESID 18 (G): 3.765 ----- -0.547 -0.599 ----- -0.355 RESID 19 (S): ----- -0.188 ----- 0.028 -1.356 ----- RESID 20 (H): -0.107 -0.197 -0.016 -0.479 -0.173 -0.211 RESID 21 (M): 4.051 -0.014 0.992 -2.486 -1.720 0.191 RESID 22 (V): -6.720 0.391 0.724 -2.790 0.172 0.145 RESID 23 (R): -2.047 0.006 0.019 -0.925 1.505 0.356 RESID 24 (R): 2.652 0.166 1.142 1.788 2.010 -0.038 RESID 25 (A): 2.974 -0.104 -2.288 0.771 1.843 0.152 RESID 26 (R): -3.233 0.338 2.741 -1.274 -0.219 -0.406 RESID 27 (C): 4.420 0.447 0.744 -4.943 9.593 1.203 RESID 28 (Y): -0.844 -0.017 ----- 0.913 1.087 -0.069 RESID 29 (P): ----- 0.010 ----- -1.005 -0.966 ----- RESID 30 (T): -4.542 -0.062 -1.751 -2.769 0.886 -0.793 RESID 31 (S): 1.778 0.057 0.216 -0.199 0.879 0.160 RESID 32 (N): -1.396 -0.188 0.250 -0.258 -1.000 0.065 RESID 33 (A): -2.469 -0.101 2.201 -0.126 0.052 -0.218 RESID 34 (T): -3.910 0.292 2.384 -0.974 0.245 0.140 RESID 35 (N): -0.251 -0.172 -0.005 -0.925 -3.107 -0.571 RESID 36 (T): -9.228 0.562 1.226 -2.607 0.997 -0.507 RESID 37 (C): -4.195 -0.531 0.292 -3.062 17.923 0.334 RESID 38 (F): 3.666 0.084 -0.342 1.108 -0.888 0.077 RESID 39 (G): -2.822 ----- -0.610 -0.297 ----- 0.013 RESID 40 (S): -5.238 0.121 -0.468 -1.203 0.408 -0.585 RESID 41 (K): 0.868 -0.062 0.893 0.355 -0.767 0.306 RESID 42 (L): 3.778 -0.264 ----- 0.653 0.752 0.142 RESID 43 (P): ----- 0.226 ----- -1.055 -1.957 ----- RESID 44 (Y): 2.665 -0.164 0.006 -1.006 -1.600 -0.333 RESID 45 (E): -1.733 -0.377 1.193 1.633 0.400 -0.142 RESID 46 (L): 0.769 -0.404 -0.721 -0.094 -1.866 0.569 RESID 47 (S): -1.262 0.505 1.691 -3.983 -0.403 -0.410 RESID 48 (S): -10.127 -0.108 0.539 1.496 2.241 0.014 RESID 49 (L): -1.719 -0.036 1.722 -0.772 0.325 0.209 RESID 50 (D): -4.207 -0.197 -1.275 1.850 0.449 0.438 RESID 51 (L): -0.667 0.193 -1.494 -2.118 -3.432 1.069 RESID 52 (T): -1.135 -1.665 -0.805 -1.232 1.210 0.092 RESID 53 (D): ----- -0.217 ----- -0.123 0.212 ----- RESID 54 (F): -0.671 0.072 -0.213 -0.238 -0.131 0.057 RESID 55 (H): -1.000 -0.196 0.781 0.336 0.086 0.385 RESID 56 (T): -4.921 0.235 -0.448 -1.712 2.877 -0.036 RESID 57 (E): -2.211 -0.300 0.270 -0.745 0.263 0.089 RESID 58 (K): 2.952 0.009 -0.634 0.207 0.373 0.651 RESID 59 (E): -2.224 -0.118 -0.154 0.034 1.032 0.022 RESID 60 (L): -2.257 0.346 -0.331 1.539 0.915 0.026 RESID 61 (N): 0.302 -0.119 0.314 0.921 0.779 0.364 RESID 62 (D): 1.472 -0.016 1.121 0.792 -0.830 0.460 RESID 63 (K): 0.437 -0.019 0.764 -2.626 -1.286 0.224 RESID 64 (L): -1.855 -0.286 0.012 -0.522 -0.438 0.572 RESID 65 (N): -3.268 0.464 0.589 -0.477 0.541 -0.297 RESID 66 (D): 0.563 0.071 0.301 -1.049 -1.302 -0.300 RESID 67 (Y): -3.719 -0.157 -1.155 1.639 -0.780 0.456 RESID 68 (Y): -1.496 0.552 0.282 -0.199 0.155 -0.578 RESID 69 (A): -0.890 0.060 0.486 -0.637 0.417 -0.251 RESID 70 (L): -1.885 -0.155 -0.765 -0.288 -0.820 -0.285 RESID 71 (K): -0.146 -0.302 -0.685 0.170 0.318 -0.855 RESID 72 (H): -4.743 0.013 -1.842 -1.366 -0.162 -0.601 RESID 73 (V): 1.004 0.046 ----- -0.546 -2.520 -0.200 RESID 74 (P): ----- -0.476 ----- 1.473 0.155 ----- RESID 75 (K): -1.206 -0.030 2.898 0.563 -0.150 0.577 RESID 76 (C): -1.142 -0.366 -0.951 -1.704 10.127 -0.216 RESID 77 (W): -3.231 0.201 -0.309 -1.152 1.099 -0.488 RESID 78 (A): -3.285 0.285 0.178 0.383 0.577 0.181 RESID 79 (A): -4.219 -0.048 0.420 -0.795 0.577 -0.506 RESID 80 (I): -2.282 -0.034 0.036 2.025 1.326 1.136 RESID 81 (Q): 1.008 -0.653 -1.905 0.808 -0.867 -0.132 RESID 82 (P): ----- -0.251 ----- 1.052 -1.220 ----- RESID 83 (F): 0.750 -0.148 -0.395 2.816 0.482 -1.046 RESID 84 (L): -3.104 0.050 1.984 0.179 0.704 0.643 RESID 85 (C): 0.257 -0.188 -0.730 -2.440 12.158 0.606 RESID 86 (A): -0.174 -0.376 0.491 0.480 0.350 0.060 RESID 87 (V): -0.736 0.179 0.714 1.865 1.151 0.296 RESID 88 (F): -1.174 -0.557 0.926 2.166 -0.257 1.936 RESID 89 (K): -3.731 -0.009 10.597 -0.001 0.965 0.098 RESID 90 (P): ----- 0.034 ----- 0.335 -0.222 ----- RESID 91 (K): 1.138 0.046 -1.891 2.305 -0.493 0.325 RESID 92 (C): 1.211 0.663 -2.028 -4.144 14.451 -1.091 RESID 93 (E): -3.061 -0.194 -1.224 0.455 2.247 0.920 RESID 94 (K): 2.091 -0.088 0.150 0.489 -1.287 0.022 RESID 95 (I): 1.100 -0.005 0.463 0.354 1.706 0.306 RESID 96 (N): -0.175 -0.192 0.260 0.182 -0.677 0.163 RESID 97 (G): -1.364 ----- 0.173 0.286 ----- 0.537 RESID 98 (E): -0.220 0.113 -0.650 -0.018 1.379 -0.243 RESID 99 (D): -1.310 -0.207 0.716 -0.459 1.242 -0.306 RESID 100 (M): 0.552 -0.531 -1.648 -0.127 -1.434 0.011 RESID 101 (V): 6.266 0.475 -1.067 -0.830 0.442 0.875 RESID 102 (Y): 4.634 -0.346 0.648 0.939 -0.045 0.391 RESID 103 (L): -3.121 0.227 ----- -1.909 0.004 0.001 RESID 104 (P): ----- 0.065 ----- -1.116 -0.678 ----- RESID 105 (S): -1.855 0.036 -0.754 -0.812 0.471 -0.604 RESID 106 (Y): 0.917 -0.310 0.650 1.592 0.458 -0.813 RESID 107 (E): -0.994 0.289 -1.279 -0.333 0.077 0.466 RESID 108 (M): -1.780 -0.286 -1.144 0.452 1.500 -0.433 RESID 109 (C): -2.751 0.110 1.554 -1.422 8.919 -0.892 RESID 110 (R): 3.284 -0.645 1.392 0.498 -0.285 1.193 RESID 111 (I): -3.269 0.003 -1.584 -0.024 1.368 -0.349 RESID 112 (T): 0.991 -0.397 -0.289 -1.130 0.668 0.154 RESID 113 (M): -1.891 -0.986 -0.437 1.482 -0.615 -0.663 RESID 114 (E): -1.803 -0.054 ----- 0.618 -2.905 0.871 RESID 115 (P): ----- -0.064 ----- 0.897 -0.793 ----- RESID 116 (C): -8.619 -0.215 -0.356 -3.650 16.718 -0.948 RESID 117 (R): -1.253 -1.128 1.247 1.019 -1.070 -1.118 RESID 118 (I): -0.580 -0.074 0.207 0.591 0.946 -0.275 RESID 119 (L): 1.903 0.117 1.167 0.801 2.017 0.278 RESID 120 (Y): 4.664 -0.085 1.237 0.898 -0.946 -0.319 RESID 121 (N): 3.969 0.339 0.479 -0.379 -1.311 0.928 RESID 122 (T): -10.020 0.387 0.356 -1.819 3.137 -0.145 RESID 123 (T): -6.338 -0.381 0.787 2.012 0.624 -0.364 RESID 124 (F): -5.236 -0.190 0.550 0.713 -0.288 -0.379 RESID 125 (F): 1.750 -0.122 ----- 1.055 0.080 -0.153 RESID 126 (P): ----- -0.061 ----- -1.597 0.415 ----- RESID 127 (K): -1.507 -0.703 -0.481 0.814 -0.781 -0.093 RESID 128 (F): -4.242 -0.209 -1.887 -1.349 -1.703 -1.449 RESID 129 (L): -1.366 0.821 -2.165 -2.100 2.912 -0.121 RESID 130 (R): -0.299 0.368 2.126 -1.915 2.172 -0.672 RESID 131 (C): 0.263 -0.079 1.272 -3.204 4.706 0.196 RESID 132 (N): -2.783 0.051 0.056 -0.019 0.517 -0.676 RESID 133 (E): 1.533 -0.171 -0.687 0.782 -0.190 0.331 RESID 134 (T): -0.461 -0.118 -0.793 0.631 -0.238 -0.008 RESID 135 (L): 0.153 -0.331 -0.606 0.120 0.046 -0.058 RESID 136 (F): -0.261 0.321 4.450 -1.925 1.190 -1.243 RESID 137 (P): ----- 0.037 ----- -0.975 0.054 ----- RESID 138 (T): -1.162 -0.119 -0.070 0.872 -0.326 0.372 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 114 Average Difference: 1.041 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 130 Average Difference: 0.059 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.563 ppm Count: 108 Average Difference: -0.217 +/- 1.555 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 126 Average Difference: 0.272 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 3.413 ppm Count: 122 Average Difference: -0.853 +/- 3.318 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 114 Average Difference: -0.001 +/- 0.555 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 110.552 -0.152 RESID 13 (G): C 173.560 173.560 172.915 0.645 RESID 13 (G): CA 45.111 45.111 45.708 -0.597 RESID 13 (G): H 8.335 8.335 8.028 0.307 RESID 14 (L): N 121.222 121.222 125.676 -4.454 RESID 14 (L): HA 4.378 4.378 4.699 -0.321 RESID 14 (L): C 177.119 177.119 176.518 0.601 RESID 14 (L): CA 54.838 54.838 54.105 0.733 RESID 14 (L): CB 42.429 42.429 41.705 0.724 RESID 14 (L): H 7.915 7.915 8.077 -0.162 RESID 15 (V): N 123.222 123.222 125.914 -2.692 RESID 15 (V): HA 4.335 4.335 3.920 0.415 RESID 15 (V): C 175.602 175.602 174.623 0.979 RESID 15 (V): CA 59.375 59.375 61.782 -2.407 RESID 15 (V): CB 33.197 33.197 31.767 1.430 RESID 15 (V): H 8.297 8.297 8.130 0.167 RESID 16 (P): HA 4.379 4.379 4.420 -0.041 RESID 16 (P): CA 62.925 62.925 63.218 -0.293 RESID 16 (P): CB 32.043 32.043 32.529 -0.486 RESID 17 (R): N 122.742 122.742 118.150 4.592 RESID 17 (R): HA 4.219 4.219 4.359 -0.140 RESID 17 (R): C 176.586 176.586 175.156 1.430 RESID 17 (R): CA 55.479 55.479 55.660 -0.181 RESID 17 (R): CB 30.889 30.889 32.994 -2.105 RESID 17 (R): H 8.469 8.469 8.386 0.083 RESID 18 (G): N 111.993 111.993 108.134 3.859 RESID 18 (G): C 174.453 174.453 174.520 -0.067 RESID 18 (G): CA 45.670 45.670 45.398 0.272 RESID 18 (G): H 8.538 8.538 8.664 -0.126 RESID 19 (S): HA 4.318 4.318 4.099 0.218 RESID 19 (S): CA 58.480 58.480 60.570 -2.090 RESID 19 (S): CB 63.535 63.535 62.391 1.144 RESID 20 (H): N 120.039 120.039 121.782 -1.743 RESID 20 (H): HA 4.678 4.678 4.510 0.168 RESID 20 (H): C 174.263 174.263 175.403 -1.140 RESID 20 (H): CA 55.889 55.889 55.358 0.531 RESID 20 (H): CB 32.027 32.027 28.188 3.839 RESID 20 (H): H 8.344 8.344 7.814 0.530 RESID 21 (M): N 120.453 120.453 119.200 1.253 RESID 21 (M): HA 4.676 4.676 4.207 0.469 RESID 21 (M): C 174.808 174.808 174.737 0.071 RESID 21 (M): CA 54.232 54.232 56.253 -2.021 RESID 21 (M): CB 32.377 32.377 33.289 -0.912 RESID 21 (M): H 8.587 8.587 7.911 0.676 RESID 22 (V): N 112.794 112.794 115.717 -2.923 RESID 22 (V): HA 5.297 5.297 4.760 0.537 RESID 22 (V): C 175.218 175.218 174.144 1.074 RESID 22 (V): CA 57.885 57.885 60.028 -2.143 RESID 22 (V): CB 35.895 35.895 35.704 0.191 RESID 22 (V): H 7.805 7.805 8.064 -0.259 RESID 23 (R): N 117.854 117.854 120.037 -2.183 RESID 23 (R): HA 4.578 4.578 4.780 -0.202 RESID 23 (R): C 174.128 174.128 174.691 -0.563 RESID 23 (R): CA 54.192 54.192 54.435 -0.243 RESID 23 (R): CB 34.757 34.757 33.654 1.103 RESID 23 (R): H 8.430 8.430 7.897 0.532 RESID 24 (R): N 124.928 124.928 124.929 -0.001 RESID 24 (R): HA 4.619 4.619 4.465 0.154 RESID 24 (R): C 176.265 176.265 175.352 0.913 RESID 24 (R): CA 57.824 57.824 56.008 1.816 RESID 24 (R): CB 29.913 29.913 27.672 2.241 RESID 24 (R): H 8.569 8.569 8.765 -0.196 RESID 25 (A): N 127.390 127.390 125.476 1.914 RESID 25 (A): HA 4.379 4.379 4.398 -0.019 RESID 25 (A): C 174.173 174.173 176.726 -2.553 RESID 25 (A): CA 51.382 51.382 51.510 -0.128 RESID 25 (A): CB 23.050 23.050 20.789 2.261 RESID 25 (A): H 8.082 8.082 8.053 0.029 RESID 26 (R): N 116.820 116.820 118.413 -1.593 RESID 26 (R): HA 4.692 4.692 4.460 0.232 RESID 26 (R): C 177.847 177.847 175.364 2.483 RESID 26 (R): CA 55.271 55.271 55.887 -0.616 RESID 26 (R): CB 31.215 31.215 31.905 -0.690 RESID 26 (R): H 8.133 8.133 8.479 -0.346 RESID 27 (C): N 126.567 126.567 119.384 7.183 RESID 27 (C): HA 5.732 5.732 4.966 0.766 RESID 27 (C): C 175.288 175.288 173.227 2.061 RESID 27 (C): CA 51.785 51.785 57.994 -6.209 RESID 27 (C): CB 38.246 38.246 28.767 9.479 RESID 27 (C): H 9.709 9.709 8.373 1.336 RESID 28 (Y): N 120.309 120.309 123.805 -3.496 RESID 28 (Y): HA 5.079 5.079 5.169 -0.090 RESID 28 (Y): CA 54.951 54.951 54.255 0.696 RESID 28 (Y): CB 39.807 39.807 38.966 0.841 RESID 28 (Y): H 8.870 8.870 8.993 -0.123 RESID 29 (P): HA 4.836 4.836 4.890 -0.054 RESID 29 (P): CA 61.773 61.773 62.788 -1.016 RESID 29 (P): CB 31.173 31.173 32.216 -1.043 RESID 30 (T): N 115.177 115.177 118.932 -3.755 RESID 30 (T): HA 4.253 4.253 4.480 -0.227 RESID 30 (T): C 173.688 173.688 175.595 -1.907 RESID 30 (T): CA 61.324 61.324 63.517 -2.193 RESID 30 (T): CB 70.191 70.191 69.121 1.070 RESID 30 (T): H 7.978 7.978 8.653 -0.675 RESID 31 (S): N 116.822 116.822 115.217 1.605 RESID 31 (S): HA 4.702 4.702 4.673 0.029 RESID 31 (S): C 175.079 175.079 174.646 0.433 RESID 31 (S): CA 57.057 57.057 56.907 0.149 RESID 31 (S): CB 66.020 66.020 64.977 1.043 RESID 31 (S): H 8.451 8.451 8.136 0.315 RESID 32 (N): N 118.803 118.803 119.994 -1.191 RESID 32 (N): HA 4.385 4.385 4.559 -0.174 RESID 32 (N): C 175.705 175.705 175.956 -0.251 RESID 32 (N): CA 55.564 55.564 55.678 -0.114 RESID 32 (N): CB 37.637 37.637 38.866 -1.229 RESID 32 (N): H 8.802 8.802 8.755 0.047 RESID 33 (A): N 118.571 118.571 120.216 -1.645 RESID 33 (A): HA 4.262 4.262 4.409 -0.147 RESID 33 (A): C 179.229 179.229 177.222 2.007 RESID 33 (A): CA 53.087 53.087 53.364 -0.277 RESID 33 (A): CB 19.563 19.563 19.682 -0.119 RESID 33 (A): H 8.004 8.004 7.898 0.106 RESID 34 (T): N 106.312 106.312 110.480 -4.168 RESID 34 (T): HA 4.581 4.581 4.270 0.311 RESID 34 (T): C 175.334 175.334 172.900 2.434 RESID 34 (T): CA 60.586 60.586 61.163 -0.577 RESID 34 (T): CB 70.195 70.195 70.017 0.178 RESID 34 (T): H 7.551 7.551 7.450 0.101 RESID 35 (N): N 122.599 122.599 123.342 -0.743 RESID 35 (N): HA 4.528 4.528 4.599 -0.071 RESID 35 (N): C 174.221 174.221 174.447 -0.226 RESID 35 (N): CA 52.790 52.790 53.855 -1.065 RESID 35 (N): CB 36.768 36.768 40.081 -3.313 RESID 35 (N): H 7.897 7.897 8.385 -0.488 RESID 36 (T): N 107.151 107.151 113.350 -6.199 RESID 36 (T): HA 4.979 4.979 4.496 0.483 RESID 36 (T): C 173.651 173.651 172.451 1.200 RESID 36 (T): CA 59.011 59.011 61.329 -2.318 RESID 36 (T): CB 72.745 72.745 70.829 1.917 RESID 36 (T): H 7.490 7.490 8.428 -0.938 RESID 37 (C): N 118.809 118.809 125.108 -6.299 RESID 37 (C): HA 4.095 4.095 4.875 -0.780 RESID 37 (C): C 173.688 173.688 174.069 -0.381 RESID 37 (C): CA 55.634 55.634 58.412 -2.778 RESID 37 (C): CB 45.854 45.854 28.325 17.529 RESID 37 (C): H 8.632 8.632 8.403 0.229 RESID 38 (F): N 128.190 128.190 125.832 2.358 RESID 38 (F): HA 4.275 4.275 4.179 0.096 RESID 38 (F): C 176.261 176.261 176.176 0.085 RESID 38 (F): CA 59.067 59.067 58.639 0.428 RESID 38 (F): CB 36.576 36.576 37.494 -0.918 RESID 38 (F): H 9.018 9.018 9.403 -0.385 RESID 39 (G): N 104.504 104.504 105.006 -0.502 RESID 39 (G): C 174.173 174.173 174.428 -0.255 RESID 39 (G): CA 45.112 45.112 45.048 0.064 RESID 39 (G): H 8.566 8.566 8.270 0.296 RESID 40 (S): N 116.201 116.201 120.636 -4.435 RESID 40 (S): HA 4.529 4.529 4.491 0.038 RESID 40 (S): C 173.873 173.873 174.494 -0.621 RESID 40 (S): CA 57.436 57.436 58.420 -0.984 RESID 40 (S): CB 63.718 63.718 63.270 0.448 RESID 40 (S): H 7.533 7.533 8.070 -0.537 RESID 41 (K): N 127.456 127.456 126.792 0.664 RESID 41 (K): HA 4.056 4.056 4.172 -0.116 RESID 41 (K): C 176.632 176.632 176.288 0.344 RESID 41 (K): CA 56.409 56.409 56.578 -0.169 RESID 41 (K): CB 32.169 32.169 32.596 -0.428 RESID 41 (K): H 8.768 8.768 8.395 0.373 RESID 42 (L): N 128.016 128.016 125.063 2.953 RESID 42 (L): HA 4.120 4.120 4.308 -0.188 RESID 42 (L): CA 52.010 52.010 51.449 0.561 RESID 42 (L): CB 40.680 40.680 40.004 0.676 RESID 42 (L): H 8.304 8.304 8.371 -0.067 RESID 43 (P): HA 4.453 4.453 4.276 0.177 RESID 43 (P): CA 62.807 62.807 64.160 -1.353 RESID 43 (P): CB 29.625 29.625 31.597 -1.972 RESID 44 (Y): N 116.871 116.871 115.108 1.763 RESID 44 (Y): HA 4.689 4.689 4.939 -0.250 RESID 44 (Y): C 175.239 175.239 174.875 0.364 RESID 44 (Y): CA 53.718 53.718 54.397 -0.679 RESID 44 (Y): CB 38.637 38.637 40.024 -1.387 RESID 44 (Y): H 6.311 6.311 6.548 -0.237 RESID 45 (E): N 118.221 118.221 119.070 -0.849 RESID 45 (E): HA 4.138 4.138 4.538 -0.400 RESID 45 (E): C 176.282 176.282 174.832 1.450 RESID 45 (E): CA 57.502 57.502 55.947 1.555 RESID 45 (E): CB 31.105 31.105 30.388 0.717 RESID 45 (E): H 8.591 8.591 8.903 -0.312 RESID 46 (L): N 119.826 119.826 119.198 0.628 RESID 46 (L): HA 4.974 4.974 5.317 -0.343 RESID 46 (L): C 175.420 175.420 175.947 -0.527 RESID 46 (L): CA 53.202 53.202 53.326 -0.124 RESID 46 (L): CB 43.587 43.587 45.675 -2.088 RESID 46 (L): H 8.176 8.176 7.599 0.577 RESID 47 (S): N 111.561 111.561 112.988 -1.427 RESID 47 (S): HA 5.020 5.020 4.564 0.456 RESID 47 (S): C 173.833 173.833 172.212 1.621 RESID 47 (S): CA 53.006 53.006 56.921 -3.915 RESID 47 (S): CB 64.691 64.691 65.452 -0.761 RESID 47 (S): H 7.924 7.924 8.450 -0.526 RESID 48 (S): N 111.459 111.459 119.457 -7.998 RESID 48 (S): HA 4.841 4.841 4.816 0.025 RESID 48 (S): C 175.602 175.602 174.987 0.615 RESID 48 (S): CA 57.388 57.388 56.448 0.940 RESID 48 (S): CB 66.333 66.333 63.479 2.854 RESID 48 (S): H 8.628 8.628 8.753 -0.125 RESID 49 (L): N 128.995 128.995 131.050 -2.055 RESID 49 (L): HA 4.383 4.383 4.392 -0.009 RESID 49 (L): C 179.571 179.571 178.039 1.532 RESID 49 (L): CA 56.032 56.032 56.808 -0.776 RESID 49 (L): CB 41.904 41.904 41.504 0.400 RESID 49 (L): H 9.519 9.519 9.316 0.203 RESID 50 (D): N 115.013 115.013 120.213 -5.200 RESID 50 (D): HA 4.168 4.168 4.389 -0.221 RESID 50 (D): C 176.486 176.486 178.240 -1.754 RESID 50 (D): CA 58.352 58.352 56.591 1.761 RESID 50 (D): CB 41.259 41.259 40.720 0.539 RESID 50 (D): H 8.191 8.191 7.990 0.201 RESID 51 (L): N 118.298 118.298 118.396 -0.098 RESID 51 (L): HA 4.329 4.329 4.065 0.264 RESID 51 (L): C 175.556 175.556 177.108 -1.552 RESID 51 (L): CA 54.483 54.483 56.808 -2.325 RESID 51 (L): CB 39.219 39.219 42.546 -3.327 RESID 51 (L): H 8.732 8.732 7.649 1.083 RESID 52 (T): N 106.427 106.427 108.733 -2.306 RESID 52 (T): HA 2.784 2.784 4.372 -1.588 RESID 52 (T): C 172.812 172.812 173.584 -0.772 RESID 52 (T): CA 58.759 58.759 60.353 -1.594 RESID 52 (T): CB 71.985 71.985 70.982 1.003 RESID 52 (T): H 7.574 7.574 7.447 0.127 RESID 53 (D): HA 4.398 4.398 4.463 -0.065 RESID 53 (D): CA 52.757 52.757 53.928 -1.171 RESID 53 (D): CB 40.737 40.737 40.805 -0.068 RESID 54 (F): N 117.929 117.929 116.373 1.556 RESID 54 (F): HA 4.498 4.498 4.400 0.098 RESID 54 (F): C 176.169 176.169 175.877 0.292 RESID 54 (F): CA 57.477 57.477 57.696 -0.219 RESID 54 (F): CB 39.270 39.270 39.136 0.134 RESID 54 (F): H 7.575 7.575 7.107 0.468 RESID 55 (H): N 115.333 115.333 117.139 -1.806 RESID 55 (H): HA 4.585 4.585 4.773 -0.188 RESID 55 (H): C 175.080 175.080 174.852 0.228 RESID 55 (H): CA 56.439 56.439 56.924 -0.485 RESID 55 (H): CB 31.104 31.104 31.291 -0.187 RESID 55 (H): H 9.230 9.230 9.010 0.220 RESID 56 (T): N 106.891 106.891 108.610 -1.719 RESID 56 (T): HA 4.528 4.528 4.543 -0.015 RESID 56 (T): C 173.696 173.696 174.252 -0.556 RESID 56 (T): CA 58.725 58.725 60.094 -1.369 RESID 56 (T): CB 72.851 72.851 71.058 1.792 RESID 56 (T): H 7.343 7.343 7.445 -0.102 RESID 57 (E): N 121.798 121.798 119.602 2.196 RESID 57 (E): HA 3.611 3.611 4.136 -0.525 RESID 57 (E): C 178.417 178.417 178.129 0.288 RESID 57 (E): CA 59.380 59.380 59.186 0.194 RESID 57 (E): CB 29.873 29.873 29.519 0.354 RESID 57 (E): H 8.841 8.841 8.564 0.277 RESID 58 (K): N 121.091 121.091 119.531 1.560 RESID 58 (K): HA 3.903 3.903 3.968 -0.065 RESID 58 (K): C 177.745 177.745 178.703 -0.958 RESID 58 (K): CA 59.470 59.470 59.114 0.357 RESID 58 (K): CB 32.130 32.130 31.667 0.463 RESID 58 (K): H 8.307 8.307 8.281 0.026 RESID 59 (E): N 117.790 117.790 119.254 -1.464 RESID 59 (E): HA 3.852 3.852 3.993 -0.141 RESID 59 (E): C 178.051 178.051 178.328 -0.277 RESID 59 (E): CA 59.094 59.094 59.437 -0.343 RESID 59 (E): CB 30.468 30.468 29.433 1.035 RESID 59 (E): H 7.537 7.537 7.671 -0.134 RESID 60 (L): N 118.763 118.763 120.631 -1.868 RESID 60 (L): HA 3.211 3.211 2.822 0.389 RESID 60 (L): C 178.070 178.070 178.337 -0.267 RESID 60 (L): CA 59.007 59.007 57.413 1.594 RESID 60 (L): CB 42.750 42.750 42.085 0.665 RESID 60 (L): H 7.321 7.321 7.232 0.089 RESID 61 (N): N 116.987 116.987 116.630 0.357 RESID 61 (N): HA 4.127 4.127 4.389 -0.262 RESID 61 (N): C 177.689 177.689 177.328 0.361 RESID 61 (N): CA 57.310 57.310 56.228 1.082 RESID 61 (N): CB 39.288 39.288 38.400 0.888 RESID 61 (N): H 8.335 8.335 8.201 0.134 RESID 62 (D): N 120.935 120.935 120.012 0.923 RESID 62 (D): HA 4.306 4.306 4.501 -0.195 RESID 62 (D): C 178.868 178.868 178.148 0.720 RESID 62 (D): CA 57.510 57.510 56.658 0.852 RESID 62 (D): CB 39.596 39.596 40.835 -1.239 RESID 62 (D): H 8.376 8.376 7.962 0.414 RESID 63 (K): N 119.626 119.626 121.201 -1.575 RESID 63 (K): HA 4.168 4.168 4.130 0.038 RESID 63 (K): C 179.458 179.458 178.981 0.477 RESID 63 (K): CA 55.698 55.698 59.015 -3.317 RESID 63 (K): CB 31.082 31.082 32.234 -1.152 RESID 63 (K): H 7.748 7.748 7.839 -0.091 RESID 64 (L): N 120.255 120.255 120.526 -0.271 RESID 64 (L): HA 3.688 3.688 4.246 -0.558 RESID 64 (L): C 178.732 178.732 178.546 0.186 RESID 64 (L): CA 57.722 57.722 58.913 -1.191 RESID 64 (L): CB 41.236 41.236 41.811 -0.575 RESID 64 (L): H 8.221 8.221 7.781 0.440 RESID 65 (N): N 113.630 113.630 116.835 -3.205 RESID 65 (N): HA 4.580 4.580 4.180 0.400 RESID 65 (N): C 178.394 178.394 177.653 0.741 RESID 65 (N): CA 55.628 55.628 56.569 -0.941 RESID 65 (N): CB 38.269 38.269 37.985 0.284 RESID 65 (N): H 7.482 7.482 7.878 -0.396 RESID 66 (D): N 120.683 120.683 120.063 0.620 RESID 66 (D): HA 4.482 4.482 4.449 0.033 RESID 66 (D): C 179.095 179.095 178.896 0.199 RESID 66 (D): CA 56.623 56.623 57.407 -0.784 RESID 66 (D): CB 39.883 39.883 41.098 -1.215 RESID 66 (D): H 7.834 7.834 8.110 -0.276 RESID 67 (Y): N 116.512 116.512 120.968 -4.456 RESID 67 (Y): HA 3.984 3.984 4.306 -0.322 RESID 67 (Y): C 176.554 176.554 178.092 -1.538 RESID 67 (Y): CA 62.142 62.142 60.879 1.263 RESID 67 (Y): CB 37.436 37.436 38.176 -0.740 RESID 67 (Y): H 8.132 8.132 7.865 0.267 RESID 68 (Y): N 118.786 118.786 120.301 -1.515 RESID 68 (Y): HA 3.632 3.632 3.150 0.482 RESID 68 (Y): C 177.915 177.915 177.675 0.240 RESID 68 (Y): CA 61.395 61.395 61.732 -0.337 RESID 68 (Y): CB 37.345 37.345 37.294 0.051 RESID 68 (Y): H 7.558 7.558 8.298 -0.740 RESID 69 (A): N 120.715 120.715 121.944 -1.229 RESID 69 (A): HA 3.935 3.935 3.968 -0.033 RESID 69 (A): C 179.390 179.390 179.288 0.102 RESID 69 (A): CA 54.015 54.015 54.643 -0.628 RESID 69 (A): CB 18.529 18.529 17.719 0.810 RESID 69 (A): H 7.453 7.453 7.721 -0.268 RESID 70 (L): N 117.212 117.212 119.150 -1.938 RESID 70 (L): HA 3.765 3.765 3.870 -0.105 RESID 70 (L): C 177.280 177.280 178.019 -0.739 RESID 70 (L): CA 56.634 56.634 56.861 -0.228 RESID 70 (L): CB 41.045 41.045 41.772 -0.727 RESID 70 (L): H 7.764 7.764 7.975 -0.211 RESID 71 (K): N 118.756 118.756 118.615 0.141 RESID 71 (K): HA 3.039 3.039 3.424 -0.385 RESID 71 (K): C 177.121 177.121 177.845 -0.724 RESID 71 (K): CA 58.865 58.865 58.758 0.107 RESID 71 (K): CB 31.247 31.247 31.119 0.128 RESID 71 (K): H 7.001 7.001 7.945 -0.944 RESID 72 (H): N 113.331 113.331 117.515 -4.184 RESID 72 (H): HA 4.304 4.304 4.249 0.055 RESID 72 (H): C 174.232 174.232 176.086 -1.854 RESID 72 (H): CA 57.245 57.245 58.749 -1.504 RESID 72 (H): CB 30.221 30.221 29.899 0.322 RESID 72 (H): H 6.973 6.973 7.662 -0.689 RESID 73 (V): N 121.486 121.486 120.470 1.016 RESID 73 (V): HA 4.531 4.531 4.443 0.088 RESID 73 (V): CA 59.159 59.159 59.635 -0.476 RESID 73 (V): CB 30.604 30.604 32.518 -1.914 RESID 73 (V): H 7.821 7.821 7.999 -0.178 RESID 74 (P): HA 4.070 4.070 4.623 -0.553 RESID 74 (P): CA 66.637 66.637 65.221 1.416 RESID 74 (P): CB 32.212 32.212 32.124 0.088 RESID 75 (K): N 116.832 116.832 118.484 -1.652 RESID 75 (K): HA 4.099 4.099 4.161 -0.062 RESID 75 (K): C 180.048 180.048 177.503 2.545 RESID 75 (K): CA 59.398 59.398 58.953 0.445 RESID 75 (K): CB 31.296 31.296 31.368 -0.072 RESID 75 (K): H 9.234 9.234 8.689 0.545 RESID 76 (C): N 116.333 116.333 117.706 -1.373 RESID 76 (C): HA 4.320 4.320 4.719 -0.399 RESID 76 (C): C 175.012 175.012 176.201 -1.189 RESID 76 (C): CA 58.297 58.297 60.211 -1.914 RESID 76 (C): CB 38.803 38.803 28.314 10.489 RESID 76 (C): H 7.496 7.496 7.727 -0.231 RESID 77 (W): N 119.987 119.987 123.279 -3.292 RESID 77 (W): HA 4.452 4.452 4.306 0.146 RESID 77 (W): C 177.462 177.462 177.838 -0.376 RESID 77 (W): CA 58.821 58.821 60.081 -1.260 RESID 77 (W): CB 30.425 30.425 29.291 1.134 RESID 77 (W): H 8.254 8.254 8.714 -0.460 RESID 78 (A): N 116.093 116.093 119.749 -3.656 RESID 78 (A): HA 3.736 3.736 3.549 0.187 RESID 78 (A): C 178.845 178.845 178.997 -0.152 RESID 78 (A): CA 54.188 54.188 53.925 0.263 RESID 78 (A): CB 18.323 18.323 17.709 0.614 RESID 78 (A): H 7.968 7.968 7.941 0.027 RESID 79 (A): N 116.351 116.351 120.657 -4.306 RESID 79 (A): HA 4.147 4.147 4.192 -0.045 RESID 79 (A): C 178.414 178.414 178.081 0.333 RESID 79 (A): CA 53.243 53.243 54.165 -0.922 RESID 79 (A): CB 19.832 19.832 18.953 0.879 RESID 79 (A): H 6.929 6.929 7.192 -0.264 RESID 80 (I): N 115.150 115.150 117.521 -2.371 RESID 80 (I): HA 4.218 4.218 4.276 -0.058 RESID 80 (I): C 176.350 176.350 176.290 0.060 RESID 80 (I): CA 62.069 62.069 59.949 2.120 RESID 80 (I): CB 39.375 39.375 38.048 1.327 RESID 80 (I): H 8.695 8.695 7.509 1.186 RESID 81 (Q): N 122.564 122.564 121.651 0.913 RESID 81 (Q): HA 3.332 3.332 4.016 -0.684 RESID 81 (Q): C 173.470 173.470 175.303 -1.833 RESID 81 (Q): CA 61.829 61.829 61.575 0.254 RESID 81 (Q): CB 25.973 25.973 27.005 -1.032 RESID 81 (Q): H 7.315 7.315 7.376 -0.061 RESID 82 (P): HA 4.076 4.076 4.248 -0.172 RESID 82 (P): CA 65.894 65.894 64.766 1.128 RESID 82 (P): CB 30.481 30.481 31.532 -1.051 RESID 83 (F): N 119.137 119.137 118.170 0.967 RESID 83 (F): HA 4.289 4.289 4.455 -0.166 RESID 83 (F): C 175.919 175.919 175.969 -0.050 RESID 83 (F): CA 59.712 59.712 56.828 2.885 RESID 83 (F): CB 39.329 39.329 39.349 -0.020 RESID 83 (F): H 6.892 6.892 7.714 -0.822 RESID 84 (L): N 116.693 116.693 120.246 -3.553 RESID 84 (L): HA 3.611 3.611 3.651 -0.040 RESID 84 (L): C 180.297 180.297 178.051 2.246 RESID 84 (L): CA 57.952 57.952 58.280 -0.328 RESID 84 (L): CB 41.645 41.645 40.670 0.975 RESID 84 (L): H 8.589 8.589 7.985 0.604 RESID 85 (C): N 115.085 115.085 116.137 -1.052 RESID 85 (C): HA 4.127 4.127 4.229 -0.102 RESID 85 (C): C 175.556 175.556 176.843 -1.287 RESID 85 (C): CA 57.678 57.678 61.915 -4.237 RESID 85 (C): CB 39.396 39.396 26.270 13.126 RESID 85 (C): H 8.001 8.001 7.601 0.400 RESID 86 (A): N 121.743 121.743 121.045 0.698 RESID 86 (A): HA 3.922 3.922 4.266 -0.344 RESID 86 (A): C 177.745 177.745 177.422 0.323 RESID 86 (A): CA 54.306 54.306 53.690 0.616 RESID 86 (A): CB 18.778 18.778 18.108 0.670 RESID 86 (A): H 7.671 7.671 7.490 0.181 RESID 87 (V): N 115.667 115.667 116.667 -1.000 RESID 87 (V): HA 3.735 3.735 3.387 0.348 RESID 87 (V): C 175.806 175.806 175.222 0.584 RESID 87 (V): CA 64.622 64.622 64.017 0.605 RESID 87 (V): CB 32.936 32.936 32.147 0.790 RESID 87 (V): H 7.460 7.460 7.029 0.431 RESID 88 (F): N 115.306 115.306 113.344 1.962 RESID 88 (F): HA 4.048 4.048 4.502 -0.454 RESID 88 (F): C 176.192 176.192 175.699 0.493 RESID 88 (F): CA 60.420 60.420 58.563 1.857 RESID 88 (F): CB 40.182 40.182 40.232 -0.050 RESID 88 (F): H 8.930 8.930 7.400 1.530 RESID 89 (K): N 115.470 115.470 119.321 -3.851 RESID 89 (K): HA 4.816 4.816 4.846 -0.030 RESID 89 (K): C 184.176 184.176 174.313 9.863 RESID 89 (K): CA 53.428 53.428 52.741 0.687 RESID 89 (K): CB 33.274 33.274 31.702 1.572 RESID 89 (K): H 7.802 7.802 7.800 0.002 RESID 90 (P): HA 4.250 4.250 4.322 -0.072 RESID 90 (P): CA 62.682 62.682 62.434 0.248 RESID 90 (P): CB 32.358 32.358 32.263 0.095 RESID 91 (K): N 122.391 122.391 121.490 0.901 RESID 91 (K): HA 3.039 3.039 2.772 0.267 RESID 91 (K): C 173.356 173.356 175.036 -1.680 RESID 91 (K): CA 58.027 58.027 55.820 2.207 RESID 91 (K): CB 31.285 31.285 31.931 -0.646 RESID 91 (K): H 8.537 8.537 8.320 0.217 RESID 92 (C): N 127.562 127.562 127.060 0.502 RESID 92 (C): HA 5.391 5.391 4.902 0.489 RESID 92 (C): C 171.655 171.655 173.373 -1.718 RESID 92 (C): CA 53.804 53.804 57.282 -3.478 RESID 92 (C): CB 41.219 41.219 27.338 13.881 RESID 92 (C): H 7.037 7.037 8.094 -1.057 RESID 93 (E): N 124.483 124.483 127.436 -2.953 RESID 93 (E): HA 4.492 4.492 4.716 -0.224 RESID 93 (E): C 173.371 173.371 174.718 -1.347 RESID 93 (E): CA 54.874 54.874 54.554 0.320 RESID 93 (E): CB 34.630 34.630 32.784 1.846 RESID 93 (E): H 9.401 9.401 8.000 1.401 RESID 94 (K): N 122.694 122.694 121.050 1.644 RESID 94 (K): HA 4.581 4.581 4.784 -0.203 RESID 94 (K): C 176.509 176.509 176.392 0.117 RESID 94 (K): CA 55.856 55.856 55.393 0.463 RESID 94 (K): CB 31.809 31.809 33.204 -1.395 RESID 94 (K): H 8.526 8.526 8.542 -0.016 RESID 95 (I): N 128.382 128.382 126.937 1.445 RESID 95 (I): HA 4.049 4.049 4.156 -0.107 RESID 95 (I): C 176.337 176.337 175.986 0.351 RESID 95 (I): CA 60.847 60.847 60.347 0.500 RESID 95 (I): CB 39.625 39.625 38.266 1.359 RESID 95 (I): H 9.001 9.001 8.563 0.438 RESID 96 (N): N 127.596 127.596 127.778 -0.182 RESID 96 (N): HA 4.212 4.212 4.411 -0.199 RESID 96 (N): C 175.496 175.496 175.226 0.270 RESID 96 (N): CA 53.970 53.970 53.820 0.150 RESID 96 (N): CB 37.238 37.238 37.965 -0.727 RESID 96 (N): H 9.474 9.474 9.388 0.086 RESID 97 (G): N 101.656 101.656 102.833 -1.177 RESID 97 (G): C 173.651 173.651 173.636 0.015 RESID 97 (G): CA 45.167 45.167 44.903 0.264 RESID 97 (G): H 8.476 8.476 8.106 0.370 RESID 98 (E): N 120.042 120.042 120.845 -0.803 RESID 98 (E): HA 4.587 4.587 4.512 0.075 RESID 98 (E): C 174.422 174.422 175.254 -0.832 RESID 98 (E): CA 54.294 54.294 54.231 0.063 RESID 98 (E): CB 32.934 32.934 31.253 1.681 RESID 98 (E): H 7.591 7.591 7.941 -0.350 RESID 99 (D): N 126.603 126.603 127.586 -0.983 RESID 99 (D): HA 4.340 4.340 4.435 -0.095 RESID 99 (D): C 176.214 176.214 175.478 0.736 RESID 99 (D): CA 55.408 55.408 55.655 -0.247 RESID 99 (D): CB 41.629 41.629 40.386 1.243 RESID 99 (D): H 8.489 8.489 8.766 -0.277 RESID 100 (M): N 121.977 121.977 121.471 0.506 RESID 100 (M): HA 4.911 4.911 5.422 -0.511 RESID 100 (M): C 172.900 172.900 174.707 -1.807 RESID 100 (M): CA 53.649 53.649 53.734 -0.085 RESID 100 (M): CB 35.529 35.529 37.281 -1.752 RESID 100 (M): H 8.853 8.853 8.765 0.088 RESID 101 (V): N 119.963 119.963 111.968 7.995 RESID 101 (V): HA 4.814 4.814 4.543 0.271 RESID 101 (V): C 172.991 172.991 173.695 -0.704 RESID 101 (V): CA 58.203 58.203 59.515 -1.312 RESID 101 (V): CB 34.629 34.629 35.269 -0.640 RESID 101 (V): H 8.964 8.964 8.345 0.619 RESID 102 (Y): N 125.849 125.849 121.379 4.470 RESID 102 (Y): HA 4.444 4.444 4.825 -0.381 RESID 102 (Y): C 176.464 176.464 175.851 0.613 RESID 102 (Y): CA 57.549 57.549 57.354 0.195 RESID 102 (Y): CB 38.274 38.274 40.986 -2.712 RESID 102 (Y): H 8.137 8.137 7.913 0.224 RESID 103 (L): N 123.151 123.151 120.426 2.725 RESID 103 (L): HA 4.683 4.683 5.070 -0.387 RESID 103 (L): CA 52.426 52.426 50.934 1.492 RESID 103 (L): CB 42.038 42.038 41.774 0.264 RESID 103 (L): H 8.308 8.308 8.524 -0.216 RESID 104 (P): HA 4.678 4.678 4.626 0.052 RESID 104 (P): CA 61.704 61.704 62.533 -0.829 RESID 104 (P): CB 32.020 32.020 32.415 -0.395 RESID 105 (S): N 113.955 113.955 114.242 -0.287 RESID 105 (S): HA 4.632 4.632 4.721 -0.089 RESID 105 (S): C 175.473 175.473 176.065 -0.592 RESID 105 (S): CA 56.324 56.324 57.005 -0.680 RESID 105 (S): CB 65.193 65.193 65.047 0.146 RESID 105 (S): H 7.668 7.668 8.232 -0.564 RESID 106 (Y): N 122.582 122.582 120.999 1.583 RESID 106 (Y): HA 3.724 3.724 4.099 -0.375 RESID 106 (Y): C 178.116 178.116 177.191 0.925 RESID 106 (Y): CA 62.057 62.057 60.778 1.279 RESID 106 (Y): CB 37.925 37.925 38.079 -0.154 RESID 106 (Y): H 8.492 8.492 9.074 -0.582 RESID 107 (E): N 118.362 118.362 119.914 -1.552 RESID 107 (E): HA 3.846 3.846 3.526 0.320 RESID 107 (E): C 177.421 177.421 178.362 -0.941 RESID 107 (E): CA 58.867 58.867 58.942 -0.075 RESID 107 (E): CB 28.969 28.969 28.476 0.493 RESID 107 (E): H 8.503 8.503 7.654 0.849 RESID 108 (M): N 116.221 116.221 118.274 -2.053 RESID 108 (M): HA 3.708 3.708 3.835 -0.127 RESID 108 (M): C 176.804 176.804 177.983 -1.179 RESID 108 (M): CA 58.648 58.648 58.822 -0.174 RESID 108 (M): CB 33.058 33.058 32.059 0.999 RESID 108 (M): H 7.409 7.409 7.790 -0.381 RESID 109 (C): N 114.131 114.131 116.573 -2.442 RESID 109 (C): HA 3.857 3.857 3.761 0.096 RESID 109 (C): C 178.047 178.047 176.991 1.056 RESID 109 (C): CA 58.737 58.737 60.475 -1.738 RESID 109 (C): CB 35.006 35.006 25.875 9.131 RESID 109 (C): H 6.817 6.817 7.706 -0.889 RESID 110 (R): N 124.629 124.629 120.616 4.013 RESID 110 (R): HA 3.376 3.376 4.056 -0.680 RESID 110 (R): C 179.435 179.435 178.398 1.037 RESID 110 (R): CA 59.641 59.641 59.091 0.550 RESID 110 (R): CB 29.273 29.273 29.693 -0.420 RESID 110 (R): H 8.885 8.885 7.758 1.127 RESID 111 (I): N 113.379 113.379 116.740 -3.361 RESID 111 (I): HA 3.796 3.796 3.937 -0.141 RESID 111 (I): C 175.624 175.624 176.843 -1.219 RESID 111 (I): CA 63.811 63.811 63.530 0.281 RESID 111 (I): CB 38.229 38.229 36.502 1.727 RESID 111 (I): H 7.422 7.422 7.924 -0.502 RESID 112 (T): N 109.403 109.403 109.639 -0.236 RESID 112 (T): HA 3.889 3.889 4.299 -0.410 RESID 112 (T): C 175.798 175.798 176.023 -0.225 RESID 112 (T): CA 62.856 62.856 64.290 -1.434 RESID 112 (T): CB 70.168 70.168 69.966 0.202 RESID 112 (T): H 7.574 7.574 7.225 0.349 RESID 113 (M): N 119.638 119.638 120.112 -0.474 RESID 113 (M): HA 3.541 3.541 4.438 -0.897 RESID 113 (M): C 177.174 177.174 178.013 -0.839 RESID 113 (M): CA 60.235 60.235 58.484 1.751 RESID 113 (M): CB 32.338 32.338 32.404 -0.065 RESID 113 (M): H 7.152 7.152 7.337 -0.185 RESID 114 (E): N 117.224 117.224 120.782 -3.558 RESID 114 (E): HA 4.114 4.114 4.076 0.038 RESID 114 (E): CA 60.422 60.422 60.215 0.207 RESID 114 (E): CB 26.103 26.103 28.238 -2.135 RESID 114 (E): H 8.580 8.580 8.608 -0.028 RESID 115 (P): HA 4.304 4.304 4.410 -0.106 RESID 115 (P): CA 65.128 65.128 63.663 1.465 RESID 115 (P): CB 31.141 31.141 31.979 -0.838 RESID 116 (C): N 111.879 111.879 121.047 -9.168 RESID 116 (C): HA 4.679 4.679 4.555 0.124 RESID 116 (C): C 174.808 174.808 176.812 -2.004 RESID 116 (C): CA 54.060 54.060 59.400 -5.340 RESID 116 (C): CB 42.879 42.879 25.463 17.416 RESID 116 (C): H 7.208 7.208 8.372 -1.164 RESID 117 (R): N 123.750 123.750 125.854 -2.104 RESID 117 (R): HA 3.161 3.161 4.347 -1.186 RESID 117 (R): C 178.210 178.210 177.156 1.054 RESID 117 (R): CA 59.743 59.743 58.791 0.952 RESID 117 (R): CB 29.486 29.486 30.709 -1.224 RESID 117 (R): H 7.436 7.436 8.143 -0.707 RESID 118 (I): N 116.384 116.384 118.481 -2.097 RESID 118 (I): HA 4.000 4.000 3.739 0.261 RESID 118 (I): C 176.577 176.577 176.051 0.526 RESID 118 (I): CA 63.166 63.166 62.681 0.485 RESID 118 (I): CB 37.781 37.781 36.693 1.088 RESID 118 (I): H 8.130 8.130 8.132 -0.002 RESID 119 (L): N 119.738 119.738 118.774 0.964 RESID 119 (L): HA 4.540 4.540 4.222 0.318 RESID 119 (L): C 178.346 178.346 177.238 1.108 RESID 119 (L): CA 54.697 54.697 52.718 1.979 RESID 119 (L): CB 42.872 42.872 39.521 3.351 RESID 119 (L): H 7.771 7.771 7.350 0.421 RESID 120 (Y): N 121.945 121.945 117.179 4.766 RESID 120 (Y): HA 4.125 4.125 4.231 -0.106 RESID 120 (Y): C 176.169 176.169 176.450 -0.281 RESID 120 (Y): CA 59.682 59.682 59.132 0.550 RESID 120 (Y): CB 37.180 37.180 37.996 -0.816 RESID 120 (Y): H 7.886 7.886 7.148 0.738 RESID 121 (N): N 115.992 115.992 109.676 6.316 RESID 121 (N): HA 4.885 4.885 4.666 0.219 RESID 121 (N): C 175.612 175.612 175.137 0.475 RESID 121 (N): CA 52.670 52.670 53.395 -0.726 RESID 121 (N): CB 38.058 38.058 38.786 -0.728 RESID 121 (N): H 8.228 8.228 7.999 0.229 RESID 122 (T): N 109.094 109.094 117.740 -8.646 RESID 122 (T): HA 4.682 4.682 4.316 0.366 RESID 122 (T): C 175.844 175.844 174.889 0.955 RESID 122 (T): CA 61.815 61.815 62.807 -0.993 RESID 122 (T): CB 72.484 72.484 69.919 2.565 RESID 122 (T): H 7.649 7.649 8.157 -0.508 RESID 123 (T): N 112.067 112.067 119.126 -7.059 RESID 123 (T): HA 4.026 4.026 4.505 -0.479 RESID 123 (T): C 175.033 175.033 173.512 1.521 RESID 123 (T): CA 63.174 63.174 62.795 0.379 RESID 123 (T): CB 68.529 68.529 68.167 0.362 RESID 123 (T): H 8.261 8.261 8.638 -0.377 RESID 124 (F): N 118.139 118.139 124.835 -6.696 RESID 124 (F): HA 4.153 4.153 4.285 -0.132 RESID 124 (F): C 175.398 175.398 174.375 1.023 RESID 124 (F): CA 59.890 59.890 57.989 1.901 RESID 124 (F): CB 39.668 39.668 41.443 -1.775 RESID 124 (F): H 7.764 7.764 8.009 -0.245 RESID 125 (F): N 118.447 118.447 116.035 2.412 RESID 125 (F): HA 4.662 4.662 5.141 -0.479 RESID 125 (F): CA 56.245 56.245 54.866 1.379 RESID 125 (F): CB 38.810 38.810 38.654 0.156 RESID 125 (F): H 7.670 7.670 8.057 -0.387 RESID 126 (P): HA 4.398 4.398 4.484 -0.086 RESID 126 (P): CA 62.432 62.432 64.752 -2.320 RESID 126 (P): CB 32.670 32.670 32.264 0.406 RESID 127 (K): N 118.753 118.753 117.966 0.787 RESID 127 (K): HA 3.580 3.580 4.222 -0.642 RESID 127 (K): C 177.977 177.977 178.772 -0.795 RESID 127 (K): CA 60.279 60.279 58.514 1.765 RESID 127 (K): CB 31.599 31.599 31.343 0.256 RESID 127 (K): H 8.565 8.565 8.501 0.064 RESID 128 (F): N 110.638 110.638 120.047 -9.409 RESID 128 (F): HA 4.481 4.481 4.666 -0.185 RESID 128 (F): C 173.946 173.946 175.066 -1.120 RESID 128 (F): CA 57.841 57.841 59.651 -1.810 RESID 128 (F): CB 36.807 36.807 39.728 -2.921 RESID 128 (F): H 6.795 6.795 7.923 -1.128 RESID 129 (L): N 119.653 119.653 116.965 2.688 RESID 129 (L): HA 4.710 4.710 4.330 0.380 RESID 129 (L): C 175.398 175.398 175.615 -0.217 RESID 129 (L): CA 53.169 53.169 53.217 -0.048 RESID 129 (L): CB 44.901 44.901 40.825 4.077 RESID 129 (L): H 7.204 7.204 7.522 -0.318 RESID 130 (R): N 116.807 116.807 122.501 -5.694 RESID 130 (R): HA 4.328 4.328 4.218 0.110 RESID 130 (R): C 177.099 177.099 175.244 1.855 RESID 130 (R): CA 55.250 55.250 56.599 -1.349 RESID 130 (R): CB 30.355 30.355 27.787 2.568 RESID 130 (R): H 7.090 7.090 8.123 -1.033 RESID 131 (C): N 117.271 117.271 121.118 -3.847 RESID 131 (C): HA 4.588 4.588 4.723 -0.135 RESID 131 (C): C 175.022 175.022 172.654 2.368 RESID 131 (C): CA 54.449 54.449 57.787 -3.338 RESID 131 (C): CB 34.958 34.958 31.098 3.860 RESID 131 (C): H 8.210 8.210 8.270 -0.060 RESID 132 (N): N 120.232 120.232 124.820 -4.588 RESID 132 (N): HA 4.811 4.811 4.846 -0.035 RESID 132 (N): C 175.080 175.080 175.046 0.034 RESID 132 (N): CA 53.188 53.188 53.577 -0.389 RESID 132 (N): CB 40.003 40.003 38.361 1.642 RESID 132 (N): H 7.801 7.801 8.671 -0.870 RESID 133 (E): N 123.435 123.435 122.835 0.600 RESID 133 (E): HA 4.225 4.225 4.375 -0.150 RESID 133 (E): C 176.447 176.447 177.174 -0.727 RESID 133 (E): CA 57.928 57.928 57.629 0.299 RESID 133 (E): CB 29.822 29.822 30.096 -0.274 RESID 133 (E): H 9.086 9.086 8.599 0.487 RESID 134 (T): N 113.403 113.403 115.158 -1.755 RESID 134 (T): HA 3.964 3.964 4.299 -0.335 RESID 134 (T): C 174.853 174.853 173.809 1.044 RESID 134 (T): CA 63.694 63.694 62.530 1.164 RESID 134 (T): CB 68.841 68.841 67.187 1.654 RESID 134 (T): H 8.067 8.067 8.272 -0.205 RESID 135 (L): N 121.377 121.377 120.349 1.028 RESID 135 (L): HA 3.964 3.964 4.382 -0.418 RESID 135 (L): C 176.215 176.215 176.403 -0.188 RESID 135 (L): CA 55.656 55.656 55.404 0.252 RESID 135 (L): CB 42.291 42.291 43.259 -0.968 RESID 135 (L): H 7.448 7.448 7.319 0.129 RESID 136 (F): N 117.704 117.704 116.692 1.012 RESID 136 (F): HA 5.202 5.202 4.793 0.409 RESID 136 (F): C 179.412 179.412 173.457 5.955 RESID 136 (F): CA 53.495 53.495 56.368 -2.873 RESID 136 (F): CB 39.248 39.248 39.463 -0.215 RESID 136 (F): H 7.542 7.542 7.922 -0.380 RESID 137 (P): HA 4.528 4.528 4.399 0.129 RESID 137 (P): CA 62.949 62.949 64.682 -1.733 RESID 137 (P): CB 32.242 32.242 32.374 -0.132 RESID 138 (T): N 114.025 114.025 108.552 5.473 RESID 138 (T): HA 4.324 4.324 4.316 0.008 RESID 138 (T): C 174.175 174.175 175.124 -0.949 RESID 138 (T): CA 61.863 61.863 62.077 -0.214 RESID 138 (T): CB 69.742 69.742 68.996 0.746 RESID 138 (T): H 8.452 8.452 8.265 0.187 N HA C CA CB H RESID 14 (L): -4.454 -0.321 0.601 0.733 0.724 -0.162 RESID 15 (V): -2.692 0.415 0.979 -2.407 1.430 0.167 RESID 16 (P): ----- -0.041 ----- -0.293 -0.486 ----- RESID 17 (R): 4.592 -0.140 1.430 -0.181 -2.105 0.083 RESID 18 (G): 3.859 ----- -0.067 0.272 ----- -0.126 RESID 19 (S): ----- 0.218 ----- -2.090 1.144 ----- RESID 20 (H): -1.743 0.168 -1.140 0.531 3.839 0.530 RESID 21 (M): 1.253 0.469 0.071 -2.021 -0.912 0.676 RESID 22 (V): -2.923 0.537 1.074 -2.143 0.191 -0.259 RESID 23 (R): -2.183 -0.202 -0.563 -0.243 1.103 0.532 RESID 24 (R): -0.001 0.154 0.913 1.816 2.241 -0.196 RESID 25 (A): 1.914 -0.019 -2.553 -0.128 2.261 0.029 RESID 26 (R): -1.593 0.232 2.483 -0.616 -0.690 -0.346 RESID 27 (C): 7.183 0.766 2.061 -6.209 9.479 1.336 RESID 28 (Y): -3.496 -0.090 ----- 0.696 0.841 -0.123 RESID 29 (P): ----- -0.054 ----- -1.016 -1.043 ----- RESID 30 (T): -3.755 -0.227 -1.907 -2.193 1.070 -0.675 RESID 31 (S): 1.605 0.029 0.433 0.149 1.043 0.315 RESID 32 (N): -1.191 -0.174 -0.251 -0.114 -1.229 0.047 RESID 33 (A): -1.645 -0.147 2.007 -0.277 -0.119 0.106 RESID 34 (T): -4.168 0.311 2.434 -0.577 0.178 0.101 RESID 35 (N): -0.743 -0.071 -0.226 -1.065 -3.313 -0.488 RESID 36 (T): -6.199 0.483 1.200 -2.318 1.917 -0.938 RESID 37 (C): -6.299 -0.780 -0.381 -2.778 17.529 0.229 RESID 38 (F): 2.358 0.096 0.085 0.428 -0.918 -0.385 RESID 39 (G): -0.502 ----- -0.255 0.064 ----- 0.296 RESID 40 (S): -4.435 0.038 -0.621 -0.984 0.448 -0.537 RESID 41 (K): 0.664 -0.116 0.344 -0.169 -0.428 0.373 RESID 42 (L): 2.953 -0.188 ----- 0.561 0.676 -0.067 RESID 43 (P): ----- 0.177 ----- -1.353 -1.972 ----- RESID 44 (Y): 1.763 -0.250 0.364 -0.679 -1.387 -0.237 RESID 45 (E): -0.849 -0.400 1.450 1.555 0.717 -0.312 RESID 46 (L): 0.628 -0.343 -0.527 -0.124 -2.088 0.577 RESID 47 (S): -1.427 0.456 1.621 -3.915 -0.761 -0.526 RESID 48 (S): -7.998 0.025 0.615 0.940 2.854 -0.125 RESID 49 (L): -2.055 -0.009 1.532 -0.776 0.400 0.203 RESID 50 (D): -5.200 -0.221 -1.754 1.761 0.539 0.201 RESID 51 (L): -0.098 0.264 -1.552 -2.325 -3.327 1.083 RESID 52 (T): -2.306 -1.588 -0.772 -1.594 1.003 0.127 RESID 53 (D): ----- -0.065 ----- -1.171 -0.068 ----- RESID 54 (F): 1.556 0.098 0.292 -0.219 0.134 0.468 RESID 55 (H): -1.806 -0.188 0.228 -0.485 -0.187 0.220 RESID 56 (T): -1.719 -0.015 -0.556 -1.369 1.792 -0.102 RESID 57 (E): 2.196 -0.525 0.288 0.194 0.354 0.277 RESID 58 (K): 1.560 -0.065 -0.958 0.357 0.463 0.026 RESID 59 (E): -1.464 -0.141 -0.277 -0.343 1.035 -0.134 RESID 60 (L): -1.868 0.389 -0.267 1.594 0.665 0.089 RESID 61 (N): 0.357 -0.262 0.361 1.082 0.888 0.134 RESID 62 (D): 0.923 -0.195 0.720 0.852 -1.239 0.414 RESID 63 (K): -1.575 0.038 0.477 -3.317 -1.152 -0.091 RESID 64 (L): -0.271 -0.558 0.186 -1.191 -0.575 0.440 RESID 65 (N): -3.205 0.400 0.741 -0.941 0.284 -0.396 RESID 66 (D): 0.620 0.033 0.199 -0.784 -1.215 -0.276 RESID 67 (Y): -4.456 -0.322 -1.538 1.263 -0.740 0.267 RESID 68 (Y): -1.515 0.482 0.240 -0.337 0.051 -0.740 RESID 69 (A): -1.229 -0.033 0.102 -0.628 0.810 -0.268 RESID 70 (L): -1.938 -0.105 -0.739 -0.228 -0.727 -0.211 RESID 71 (K): 0.141 -0.385 -0.724 0.107 0.128 -0.944 RESID 72 (H): -4.184 0.055 -1.854 -1.504 0.322 -0.689 RESID 73 (V): 1.016 0.088 ----- -0.476 -1.914 -0.178 RESID 74 (P): ----- -0.553 ----- 1.416 0.088 ----- RESID 75 (K): -1.652 -0.062 2.545 0.445 -0.072 0.545 RESID 76 (C): -1.373 -0.399 -1.189 -1.914 10.489 -0.231 RESID 77 (W): -3.292 0.146 -0.376 -1.260 1.134 -0.460 RESID 78 (A): -3.656 0.187 -0.152 0.263 0.614 0.027 RESID 79 (A): -4.306 -0.045 0.333 -0.922 0.879 -0.264 RESID 80 (I): -2.371 -0.058 0.060 2.120 1.327 1.186 RESID 81 (Q): 0.913 -0.684 -1.833 0.254 -1.032 -0.061 RESID 82 (P): ----- -0.172 ----- 1.128 -1.051 ----- RESID 83 (F): 0.967 -0.166 -0.050 2.885 -0.020 -0.822 RESID 84 (L): -3.553 -0.040 2.246 -0.328 0.975 0.604 RESID 85 (C): -1.052 -0.102 -1.287 -4.237 13.126 0.400 RESID 86 (A): 0.698 -0.344 0.323 0.616 0.670 0.181 RESID 87 (V): -1.000 0.348 0.584 0.605 0.790 0.431 RESID 88 (F): 1.962 -0.454 0.493 1.857 -0.050 1.530 RESID 89 (K): -3.851 -0.030 9.863 0.687 1.572 0.002 RESID 90 (P): ----- -0.072 ----- 0.248 0.095 ----- RESID 91 (K): 0.901 0.267 -1.680 2.207 -0.646 0.217 RESID 92 (C): 0.502 0.489 -1.718 -3.478 13.881 -1.057 RESID 93 (E): -2.953 -0.224 -1.347 0.320 1.846 1.401 RESID 94 (K): 1.644 -0.203 0.117 0.463 -1.395 -0.016 RESID 95 (I): 1.445 -0.107 0.351 0.500 1.359 0.438 RESID 96 (N): -0.182 -0.199 0.270 0.150 -0.727 0.086 RESID 97 (G): -1.177 ----- 0.015 0.264 ----- 0.370 RESID 98 (E): -0.803 0.075 -0.832 0.063 1.681 -0.350 RESID 99 (D): -0.983 -0.095 0.736 -0.247 1.243 -0.277 RESID 100 (M): 0.506 -0.511 -1.807 -0.085 -1.752 0.088 RESID 101 (V): 7.995 0.271 -0.704 -1.312 -0.640 0.619 RESID 102 (Y): 4.470 -0.381 0.613 0.195 -2.712 0.224 RESID 103 (L): 2.725 -0.387 ----- 1.492 0.264 -0.216 RESID 104 (P): ----- 0.052 ----- -0.829 -0.395 ----- RESID 105 (S): -0.287 -0.089 -0.592 -0.680 0.146 -0.564 RESID 106 (Y): 1.583 -0.375 0.925 1.279 -0.154 -0.582 RESID 107 (E): -1.552 0.320 -0.941 -0.075 0.493 0.849 RESID 108 (M): -2.053 -0.127 -1.179 -0.174 0.999 -0.381 RESID 109 (C): -2.442 0.096 1.056 -1.738 9.131 -0.889 RESID 110 (R): 4.013 -0.680 1.037 0.550 -0.420 1.127 RESID 111 (I): -3.361 -0.141 -1.219 0.281 1.727 -0.502 RESID 112 (T): -0.236 -0.410 -0.225 -1.434 0.202 0.349 RESID 113 (M): -0.474 -0.897 -0.839 1.751 -0.065 -0.185 RESID 114 (E): -3.558 0.038 ----- 0.207 -2.135 -0.028 RESID 115 (P): ----- -0.106 ----- 1.465 -0.838 ----- RESID 116 (C): -9.168 0.124 -2.004 -5.340 17.416 -1.164 RESID 117 (R): -2.104 -1.186 1.054 0.952 -1.224 -0.707 RESID 118 (I): -2.097 0.261 0.526 0.485 1.088 -0.002 RESID 119 (L): 0.964 0.318 1.108 1.979 3.351 0.421 RESID 120 (Y): 4.766 -0.106 -0.281 0.550 -0.816 0.738 RESID 121 (N): 6.316 0.219 0.475 -0.726 -0.728 0.229 RESID 122 (T): -8.646 0.366 0.955 -0.993 2.565 -0.508 RESID 123 (T): -7.059 -0.479 1.521 0.379 0.362 -0.377 RESID 124 (F): -6.696 -0.132 1.023 1.901 -1.775 -0.245 RESID 125 (F): 2.412 -0.479 ----- 1.379 0.156 -0.387 RESID 126 (P): ----- -0.086 ----- -2.320 0.406 ----- RESID 127 (K): 0.787 -0.642 -0.795 1.765 0.256 0.064 RESID 128 (F): -9.409 -0.185 -1.120 -1.810 -2.921 -1.128 RESID 129 (L): 2.688 0.380 -0.217 -0.048 4.077 -0.318 RESID 130 (R): -5.694 0.110 1.855 -1.349 2.568 -1.033 RESID 131 (C): -3.847 -0.135 2.368 -3.338 3.860 -0.060 RESID 132 (N): -4.588 -0.035 0.034 -0.389 1.642 -0.870 RESID 133 (E): 0.600 -0.150 -0.727 0.299 -0.274 0.487 RESID 134 (T): -1.755 -0.335 1.044 1.164 1.654 -0.205 RESID 135 (L): 1.028 -0.418 -0.188 0.252 -0.968 0.129 RESID 136 (F): 1.012 0.409 5.955 -2.873 -0.215 -0.380 RESID 137 (P): ----- 0.129 ----- -1.733 -0.132 ----- RESID 138 (T): 5.473 0.008 -0.949 -0.214 0.746 0.187 DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 114 Average Difference: 0.939 +/- 3.225 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 130 Average Difference: 0.066 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.557 ppm Count: 108 Average Difference: -0.203 +/- 1.551 ppm DATA CS_STAT_INFO CA RMS: 1.552 ppm Count: 126 Average Difference: 0.335 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 3.492 ppm Count: 122 Average Difference: -0.915 +/- 3.384 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 114 Average Difference: 0.011 +/- 0.529 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.400 110.400 110.775 -0.375 RESID 13 (G): C 173.560 173.560 171.616 1.944 RESID 13 (G): CA 45.111 45.111 44.360 0.751 RESID 13 (G): H 8.335 8.335 7.922 0.413 RESID 14 (L): N 121.222 121.222 120.181 1.041 RESID 14 (L): HA 4.378 4.378 4.465 -0.087 RESID 14 (L): C 177.119 177.119 177.209 -0.090 RESID 14 (L): CA 54.838 54.838 54.315 0.523 RESID 14 (L): CB 42.429 42.429 43.544 -1.115 RESID 14 (L): H 7.915 7.915 8.118 -0.203 RESID 15 (V): N 123.222 123.222 116.637 6.585 RESID 15 (V): HA 4.335 4.335 4.581 -0.246 RESID 15 (V): C 175.602 175.602 175.022 0.580 RESID 15 (V): CA 59.375 59.375 58.665 0.710 RESID 15 (V): CB 33.197 33.197 32.011 1.186 RESID 15 (V): H 8.297 8.297 8.078 0.219 RESID 16 (P): HA 4.379 4.379 4.533 -0.154 RESID 16 (P): CA 62.925 62.925 63.460 -0.535 RESID 16 (P): CB 32.043 32.043 30.207 1.836 RESID 17 (R): N 122.742 122.742 120.030 2.712 RESID 17 (R): HA 4.219 4.219 4.406 -0.187 RESID 17 (R): C 176.586 176.586 176.499 0.087 RESID 17 (R): CA 55.479 55.479 55.329 0.150 RESID 17 (R): CB 30.889 30.889 31.052 -0.163 RESID 17 (R): H 8.469 8.469 8.490 -0.021 RESID 18 (G): N 111.993 111.993 110.014 1.979 RESID 18 (G): C 174.453 174.453 174.447 0.006 RESID 18 (G): CA 45.670 45.670 45.831 -0.161 RESID 18 (G): H 8.538 8.538 8.240 0.298 RESID 19 (S): HA 4.318 4.318 4.197 0.121 RESID 19 (S): CA 58.480 58.480 57.426 1.054 RESID 19 (S): CB 63.535 63.535 64.434 -0.899 RESID 20 (H): N 120.039 120.039 119.969 0.070 RESID 20 (H): HA 4.678 4.678 4.238 0.440 RESID 20 (H): C 174.263 174.263 177.165 -2.902 RESID 20 (H): CA 55.889 55.889 59.740 -3.851 RESID 20 (H): CB 32.027 32.027 30.280 1.747 RESID 20 (H): H 8.344 8.344 8.718 -0.374 RESID 21 (M): N 120.453 120.453 112.117 8.336 RESID 21 (M): HA 4.676 4.676 4.060 0.616 RESID 21 (M): C 174.808 174.808 175.569 -0.761 RESID 21 (M): CA 54.232 54.232 57.730 -3.498 RESID 21 (M): CB 32.377 32.377 31.394 0.983 RESID 21 (M): H 8.587 8.587 8.633 -0.046 RESID 22 (V): N 112.794 112.794 117.990 -5.196 RESID 22 (V): HA 5.297 5.297 5.181 0.116 RESID 22 (V): C 175.218 175.218 174.554 0.664 RESID 22 (V): CA 57.885 57.885 59.940 -2.054 RESID 22 (V): CB 35.895 35.895 35.245 0.650 RESID 22 (V): H 7.805 7.805 8.257 -0.452 RESID 23 (R): N 117.854 117.854 119.448 -1.594 RESID 23 (R): HA 4.578 4.578 4.647 -0.069 RESID 23 (R): C 174.128 174.128 174.593 -0.465 RESID 23 (R): CA 54.192 54.192 55.319 -1.127 RESID 23 (R): CB 34.757 34.757 33.339 1.418 RESID 23 (R): H 8.430 8.430 7.960 0.470 RESID 24 (R): N 124.928 124.928 124.250 0.678 RESID 24 (R): HA 4.619 4.619 4.469 0.150 RESID 24 (R): C 176.265 176.265 175.284 0.981 RESID 24 (R): CA 57.824 57.824 56.246 1.578 RESID 24 (R): CB 29.913 29.913 27.901 2.012 RESID 24 (R): H 8.569 8.569 8.564 0.005 RESID 25 (A): N 127.390 127.390 124.297 3.093 RESID 25 (A): HA 4.379 4.379 4.509 -0.130 RESID 25 (A): C 174.173 174.173 177.280 -3.107 RESID 25 (A): CA 51.382 51.382 50.313 1.069 RESID 25 (A): CB 23.050 23.050 21.252 1.798 RESID 25 (A): H 8.082 8.082 8.155 -0.073 RESID 26 (R): N 116.820 116.820 121.861 -5.041 RESID 26 (R): HA 4.692 4.692 4.128 0.564 RESID 26 (R): C 177.847 177.847 174.950 2.897 RESID 26 (R): CA 55.271 55.271 57.427 -2.156 RESID 26 (R): CB 31.215 31.215 30.987 0.228 RESID 26 (R): H 8.133 8.133 8.702 -0.569 RESID 27 (C): N 126.567 126.567 122.174 4.393 RESID 27 (C): HA 5.732 5.732 5.330 0.402 RESID 27 (C): C 175.288 175.288 174.041 1.247 RESID 27 (C): CA 51.785 51.785 57.344 -5.559 RESID 27 (C): CB 38.246 38.246 30.238 8.008 RESID 27 (C): H 9.709 9.709 8.303 1.406 RESID 28 (Y): N 120.309 120.309 120.332 -0.023 RESID 28 (Y): HA 5.079 5.079 5.052 0.027 RESID 28 (Y): CA 54.951 54.951 54.346 0.605 RESID 28 (Y): CB 39.807 39.807 38.857 0.950 RESID 28 (Y): H 8.870 8.870 8.912 -0.042 RESID 29 (P): HA 4.836 4.836 4.903 -0.067 RESID 29 (P): CA 61.773 61.773 62.616 -0.843 RESID 29 (P): CB 31.173 31.173 32.215 -1.042 RESID 30 (T): N 115.177 115.177 120.407 -5.230 RESID 30 (T): HA 4.253 4.253 4.428 -0.175 RESID 30 (T): C 173.688 173.688 175.361 -1.673 RESID 30 (T): CA 61.324 61.324 64.038 -2.714 RESID 30 (T): CB 70.191 70.191 69.385 0.806 RESID 30 (T): H 7.978 7.978 8.557 -0.579 RESID 31 (S): N 116.822 116.822 115.316 1.506 RESID 31 (S): HA 4.702 4.702 4.621 0.081 RESID 31 (S): C 175.079 175.079 175.034 0.045 RESID 31 (S): CA 57.057 57.057 57.446 -0.389 RESID 31 (S): CB 66.020 66.020 65.512 0.508 RESID 31 (S): H 8.451 8.451 8.208 0.243 RESID 32 (N): N 118.803 118.803 121.183 -2.380 RESID 32 (N): HA 4.385 4.385 4.527 -0.142 RESID 32 (N): C 175.705 175.705 176.049 -0.344 RESID 32 (N): CA 55.564 55.564 55.726 -0.162 RESID 32 (N): CB 37.637 37.637 38.948 -1.311 RESID 32 (N): H 8.802 8.802 8.832 -0.030 RESID 33 (A): N 118.571 118.571 120.423 -1.852 RESID 33 (A): HA 4.262 4.262 4.384 -0.122 RESID 33 (A): C 179.229 179.229 177.129 2.100 RESID 33 (A): CA 53.087 53.087 53.332 -0.245 RESID 33 (A): CB 19.563 19.563 19.917 -0.354 RESID 33 (A): H 8.004 8.004 7.790 0.214 RESID 34 (T): N 106.312 106.312 110.818 -4.506 RESID 34 (T): HA 4.581 4.581 4.276 0.305 RESID 34 (T): C 175.334 175.334 172.735 2.599 RESID 34 (T): CA 60.586 60.586 61.943 -1.357 RESID 34 (T): CB 70.195 70.195 69.492 0.703 RESID 34 (T): H 7.551 7.551 7.664 -0.113 RESID 35 (N): N 122.599 122.599 124.759 -2.160 RESID 35 (N): HA 4.528 4.528 4.557 -0.029 RESID 35 (N): C 174.221 174.221 175.148 -0.927 RESID 35 (N): CA 52.790 52.790 53.933 -1.143 RESID 35 (N): CB 36.768 36.768 39.524 -2.756 RESID 35 (N): H 7.897 7.897 8.508 -0.611 RESID 36 (T): N 107.151 107.151 115.547 -8.396 RESID 36 (T): HA 4.979 4.979 4.507 0.472 RESID 36 (T): C 173.651 173.651 172.754 0.897 RESID 36 (T): CA 59.011 59.011 62.040 -3.029 RESID 36 (T): CB 72.745 72.745 71.585 1.160 RESID 36 (T): H 7.490 7.490 8.430 -0.940 RESID 37 (C): N 118.809 118.809 123.903 -5.094 RESID 37 (C): HA 4.095 4.095 4.928 -0.833 RESID 37 (C): C 173.688 173.688 173.976 -0.288 RESID 37 (C): CA 55.634 55.634 58.786 -3.152 RESID 37 (C): CB 45.854 45.854 29.173 16.681 RESID 37 (C): H 8.632 8.632 8.410 0.222 RESID 38 (F): N 128.190 128.190 126.335 1.855 RESID 38 (F): HA 4.275 4.275 4.314 -0.039 RESID 38 (F): C 176.261 176.261 176.456 -0.195 RESID 38 (F): CA 59.067 59.067 58.178 0.889 RESID 38 (F): CB 36.576 36.576 37.375 -0.799 RESID 38 (F): H 9.018 9.018 9.346 -0.328 RESID 39 (G): N 104.504 104.504 107.059 -2.555 RESID 39 (G): C 174.173 174.173 173.959 0.214 RESID 39 (G): CA 45.112 45.112 45.278 -0.166 RESID 39 (G): H 8.566 8.566 8.574 -0.008 RESID 40 (S): N 116.201 116.201 115.973 0.228 RESID 40 (S): HA 4.529 4.529 4.624 -0.095 RESID 40 (S): C 173.873 173.873 173.680 0.193 RESID 40 (S): CA 57.436 57.436 57.799 -0.363 RESID 40 (S): CB 63.718 63.718 64.975 -1.257 RESID 40 (S): H 7.533 7.533 7.741 -0.208 RESID 41 (K): N 127.456 127.456 127.175 0.281 RESID 41 (K): HA 4.056 4.056 4.155 -0.099 RESID 41 (K): C 176.632 176.632 176.245 0.387 RESID 41 (K): CA 56.409 56.409 57.356 -0.947 RESID 41 (K): CB 32.169 32.169 32.421 -0.252 RESID 41 (K): H 8.768 8.768 8.457 0.311 RESID 42 (L): N 128.016 128.016 125.553 2.463 RESID 42 (L): HA 4.120 4.120 4.304 -0.184 RESID 42 (L): CA 52.010 52.010 51.487 0.523 RESID 42 (L): CB 40.680 40.680 40.162 0.518 RESID 42 (L): H 8.304 8.304 8.340 -0.036 RESID 43 (P): HA 4.453 4.453 4.270 0.183 RESID 43 (P): CA 62.807 62.807 64.108 -1.301 RESID 43 (P): CB 29.625 29.625 31.654 -2.029 RESID 44 (Y): N 116.871 116.871 114.165 2.706 RESID 44 (Y): HA 4.689 4.689 4.919 -0.230 RESID 44 (Y): C 175.239 175.239 174.979 0.260 RESID 44 (Y): CA 53.718 53.718 54.825 -1.107 RESID 44 (Y): CB 38.637 38.637 40.211 -1.574 RESID 44 (Y): H 6.311 6.311 6.526 -0.215 RESID 45 (E): N 118.221 118.221 117.531 0.690 RESID 45 (E): HA 4.138 4.138 4.580 -0.442 RESID 45 (E): C 176.282 176.282 174.641 1.641 RESID 45 (E): CA 57.502 57.502 56.090 1.412 RESID 45 (E): CB 31.105 31.105 30.668 0.437 RESID 45 (E): H 8.591 8.591 8.881 -0.290 RESID 46 (L): N 119.826 119.826 119.459 0.367 RESID 46 (L): HA 4.974 4.974 5.314 -0.340 RESID 46 (L): C 175.420 175.420 176.037 -0.617 RESID 46 (L): CA 53.202 53.202 53.266 -0.064 RESID 46 (L): CB 43.587 43.587 45.674 -2.087 RESID 46 (L): H 8.176 8.176 7.694 0.482 RESID 47 (S): N 111.561 111.561 112.948 -1.387 RESID 47 (S): HA 5.020 5.020 4.572 0.448 RESID 47 (S): C 173.833 173.833 172.204 1.629 RESID 47 (S): CA 53.006 53.006 56.941 -3.935 RESID 47 (S): CB 64.691 64.691 64.799 -0.108 RESID 47 (S): H 7.924 7.924 8.377 -0.453 RESID 48 (S): N 111.459 111.459 121.651 -10.192 RESID 48 (S): HA 4.841 4.841 4.951 -0.110 RESID 48 (S): C 175.602 175.602 175.053 0.549 RESID 48 (S): CA 57.388 57.388 55.932 1.456 RESID 48 (S): CB 66.333 66.333 64.948 1.385 RESID 48 (S): H 8.628 8.628 8.434 0.194 RESID 49 (L): N 128.995 128.995 128.170 0.825 RESID 49 (L): HA 4.383 4.383 4.329 0.054 RESID 49 (L): C 179.571 179.571 178.325 1.246 RESID 49 (L): CA 56.032 56.032 57.295 -1.263 RESID 49 (L): CB 41.904 41.904 41.462 0.441 RESID 49 (L): H 9.519 9.519 9.371 0.148 RESID 50 (D): N 115.013 115.013 119.988 -4.975 RESID 50 (D): HA 4.168 4.168 4.414 -0.246 RESID 50 (D): C 176.486 176.486 178.639 -2.153 RESID 50 (D): CA 58.352 58.352 56.894 1.458 RESID 50 (D): CB 41.259 41.259 40.639 0.620 RESID 50 (D): H 8.191 8.191 8.455 -0.264 RESID 51 (L): N 118.298 118.298 119.465 -1.167 RESID 51 (L): HA 4.329 4.329 4.158 0.171 RESID 51 (L): C 175.556 175.556 176.594 -1.038 RESID 51 (L): CA 54.483 54.483 56.188 -1.705 RESID 51 (L): CB 39.219 39.219 42.549 -3.330 RESID 51 (L): H 8.732 8.732 7.709 1.023 RESID 52 (T): N 106.427 106.427 108.814 -2.387 RESID 52 (T): HA 2.784 2.784 4.447 -1.663 RESID 52 (T): C 172.812 172.812 173.657 -0.845 RESID 52 (T): CA 58.759 58.759 60.197 -1.438 RESID 52 (T): CB 71.985 71.985 70.828 1.157 RESID 52 (T): H 7.574 7.574 7.484 0.090 RESID 53 (D): HA 4.398 4.398 4.566 -0.168 RESID 53 (D): CA 52.757 52.757 52.841 -0.084 RESID 53 (D): CB 40.737 40.737 39.993 0.744 RESID 54 (F): N 117.929 117.929 117.978 -0.049 RESID 54 (F): HA 4.498 4.498 4.643 -0.145 RESID 54 (F): C 176.169 176.169 175.163 1.006 RESID 54 (F): CA 57.477 57.477 55.822 1.655 RESID 54 (F): CB 39.270 39.270 41.266 -1.996 RESID 54 (F): H 7.575 7.575 7.342 0.233 RESID 55 (H): N 115.333 115.333 118.317 -2.984 RESID 55 (H): HA 4.585 4.585 4.721 -0.136 RESID 55 (H): C 175.080 175.080 175.226 -0.146 RESID 55 (H): CA 56.439 56.439 58.034 -1.595 RESID 55 (H): CB 31.104 31.104 31.078 0.026 RESID 55 (H): H 9.230 9.230 9.158 0.072 RESID 56 (T): N 106.891 106.891 109.593 -2.702 RESID 56 (T): HA 4.528 4.528 4.513 0.015 RESID 56 (T): C 173.696 173.696 174.940 -1.244 RESID 56 (T): CA 58.725 58.725 60.648 -1.923 RESID 56 (T): CB 72.851 72.851 70.344 2.507 RESID 56 (T): H 7.343 7.343 7.784 -0.441 RESID 57 (E): N 121.798 121.798 119.257 2.541 RESID 57 (E): HA 3.611 3.611 4.174 -0.563 RESID 57 (E): C 178.417 178.417 178.233 0.184 RESID 57 (E): CA 59.380 59.380 58.895 0.485 RESID 57 (E): CB 29.873 29.873 29.854 0.019 RESID 57 (E): H 8.841 8.841 8.660 0.181 RESID 58 (K): N 121.091 121.091 119.866 1.225 RESID 58 (K): HA 3.903 3.903 3.968 -0.065 RESID 58 (K): C 177.745 177.745 178.454 -0.709 RESID 58 (K): CA 59.470 59.470 59.145 0.325 RESID 58 (K): CB 32.130 32.130 31.697 0.433 RESID 58 (K): H 8.307 8.307 7.714 0.593 RESID 59 (E): N 117.790 117.790 119.667 -1.877 RESID 59 (E): HA 3.852 3.852 3.960 -0.108 RESID 59 (E): C 178.051 178.051 178.395 -0.344 RESID 59 (E): CA 59.094 59.094 59.558 -0.464 RESID 59 (E): CB 30.468 30.468 29.352 1.117 RESID 59 (E): H 7.537 7.537 7.621 -0.084 RESID 60 (L): N 118.763 118.763 120.337 -1.574 RESID 60 (L): HA 3.211 3.211 2.552 0.659 RESID 60 (L): C 178.070 178.070 178.247 -0.177 RESID 60 (L): CA 59.007 59.007 57.180 1.827 RESID 60 (L): CB 42.750 42.750 41.774 0.976 RESID 60 (L): H 7.321 7.321 7.125 0.196 RESID 61 (N): N 116.987 116.987 116.461 0.526 RESID 61 (N): HA 4.127 4.127 4.258 -0.131 RESID 61 (N): C 177.689 177.689 177.005 0.684 RESID 61 (N): CA 57.310 57.310 56.170 1.140 RESID 61 (N): CB 39.288 39.288 38.347 0.941 RESID 61 (N): H 8.335 8.335 8.013 0.322 RESID 62 (D): N 120.935 120.935 118.693 2.242 RESID 62 (D): HA 4.306 4.306 4.587 -0.281 RESID 62 (D): C 178.868 178.868 177.907 0.961 RESID 62 (D): CA 57.510 57.510 56.377 1.133 RESID 62 (D): CB 39.596 39.596 40.918 -1.322 RESID 62 (D): H 8.376 8.376 7.840 0.536 RESID 63 (K): N 119.626 119.626 121.552 -1.926 RESID 63 (K): HA 4.168 4.168 4.154 0.014 RESID 63 (K): C 179.458 179.458 178.543 0.915 RESID 63 (K): CA 55.698 55.698 58.470 -2.772 RESID 63 (K): CB 31.082 31.082 31.572 -0.490 RESID 63 (K): H 7.748 7.748 7.794 -0.046 RESID 64 (L): N 120.255 120.255 119.857 0.398 RESID 64 (L): HA 3.688 3.688 3.967 -0.279 RESID 64 (L): C 178.732 178.732 178.753 -0.021 RESID 64 (L): CA 57.722 57.722 57.827 -0.105 RESID 64 (L): CB 41.236 41.236 40.782 0.454 RESID 64 (L): H 8.221 8.221 7.594 0.627 RESID 65 (N): N 113.630 113.630 118.375 -4.745 RESID 65 (N): HA 4.580 4.580 4.472 0.108 RESID 65 (N): C 178.394 178.394 177.682 0.712 RESID 65 (N): CA 55.628 55.628 56.845 -1.217 RESID 65 (N): CB 38.269 38.269 38.226 0.043 RESID 65 (N): H 7.482 7.482 7.903 -0.421 RESID 66 (D): N 120.683 120.683 119.482 1.201 RESID 66 (D): HA 4.482 4.482 4.462 0.020 RESID 66 (D): C 179.095 179.095 178.857 0.238 RESID 66 (D): CA 56.623 56.623 58.026 -1.403 RESID 66 (D): CB 39.883 39.883 41.064 -1.181 RESID 66 (D): H 7.834 7.834 8.496 -0.662 RESID 67 (Y): N 116.512 116.512 119.121 -2.609 RESID 67 (Y): HA 3.984 3.984 4.578 -0.594 RESID 67 (Y): C 176.554 176.554 177.434 -0.880 RESID 67 (Y): CA 62.142 62.142 60.183 1.959 RESID 67 (Y): CB 37.436 37.436 38.314 -0.878 RESID 67 (Y): H 8.132 8.132 7.643 0.489 RESID 68 (Y): N 118.786 118.786 120.518 -1.732 RESID 68 (Y): HA 3.632 3.632 3.301 0.331 RESID 68 (Y): C 177.915 177.915 177.835 0.080 RESID 68 (Y): CA 61.395 61.395 61.932 -0.537 RESID 68 (Y): CB 37.345 37.345 37.210 0.135 RESID 68 (Y): H 7.558 7.558 8.425 -0.867 RESID 69 (A): N 120.715 120.715 122.074 -1.359 RESID 69 (A): HA 3.935 3.935 4.015 -0.080 RESID 69 (A): C 179.390 179.390 179.408 -0.018 RESID 69 (A): CA 54.015 54.015 54.675 -0.660 RESID 69 (A): CB 18.529 18.529 17.794 0.735 RESID 69 (A): H 7.453 7.453 7.778 -0.325 RESID 70 (L): N 117.212 117.212 119.268 -2.056 RESID 70 (L): HA 3.765 3.765 4.041 -0.276 RESID 70 (L): C 177.280 177.280 178.147 -0.867 RESID 70 (L): CA 56.634 56.634 57.045 -0.411 RESID 70 (L): CB 41.045 41.045 42.059 -1.014 RESID 70 (L): H 7.764 7.764 8.238 -0.474 RESID 71 (K): N 118.756 118.756 118.672 0.084 RESID 71 (K): HA 3.039 3.039 3.669 -0.630 RESID 71 (K): C 177.121 177.121 177.996 -0.875 RESID 71 (K): CA 58.865 58.865 58.902 -0.037 RESID 71 (K): CB 31.247 31.247 31.315 -0.068 RESID 71 (K): H 7.001 7.001 8.097 -1.096 RESID 72 (H): N 113.331 113.331 118.618 -5.287 RESID 72 (H): HA 4.304 4.304 4.280 0.024 RESID 72 (H): C 174.232 174.232 176.091 -1.859 RESID 72 (H): CA 57.245 57.245 58.662 -1.417 RESID 72 (H): CB 30.221 30.221 30.112 0.109 RESID 72 (H): H 6.973 6.973 7.662 -0.689 RESID 73 (V): N 121.486 121.486 120.052 1.434 RESID 73 (V): HA 4.531 4.531 4.396 0.135 RESID 73 (V): CA 59.159 59.159 60.138 -0.979 RESID 73 (V): CB 30.604 30.604 32.863 -2.259 RESID 73 (V): H 7.821 7.821 7.868 -0.047 RESID 74 (P): HA 4.070 4.070 4.587 -0.517 RESID 74 (P): CA 66.637 66.637 65.385 1.252 RESID 74 (P): CB 32.212 32.212 32.217 -0.005 RESID 75 (K): N 116.832 116.832 120.167 -3.335 RESID 75 (K): HA 4.099 4.099 4.125 -0.026 RESID 75 (K): C 180.048 180.048 177.684 2.364 RESID 75 (K): CA 59.398 59.398 59.152 0.246 RESID 75 (K): CB 31.296 31.296 31.143 0.153 RESID 75 (K): H 9.234 9.234 8.675 0.559 RESID 76 (C): N 116.333 116.333 117.073 -0.740 RESID 76 (C): HA 4.320 4.320 4.631 -0.311 RESID 76 (C): C 175.012 175.012 176.573 -1.561 RESID 76 (C): CA 58.297 58.297 60.505 -2.208 RESID 76 (C): CB 38.803 38.803 26.987 11.816 RESID 76 (C): H 7.496 7.496 8.186 -0.690 RESID 77 (W): N 119.987 119.987 123.228 -3.241 RESID 77 (W): HA 4.452 4.452 4.302 0.150 RESID 77 (W): C 177.462 177.462 177.897 -0.435 RESID 77 (W): CA 58.821 58.821 60.044 -1.222 RESID 77 (W): CB 30.425 30.425 29.237 1.188 RESID 77 (W): H 8.254 8.254 8.414 -0.160 RESID 78 (A): N 116.093 116.093 119.203 -3.110 RESID 78 (A): HA 3.736 3.736 3.628 0.108 RESID 78 (A): C 178.845 178.845 178.953 -0.108 RESID 78 (A): CA 54.188 54.188 53.651 0.537 RESID 78 (A): CB 18.323 18.323 17.758 0.565 RESID 78 (A): H 7.968 7.968 8.057 -0.089 RESID 79 (A): N 116.351 116.351 121.441 -5.090 RESID 79 (A): HA 4.147 4.147 4.232 -0.085 RESID 79 (A): C 178.414 178.414 177.908 0.506 RESID 79 (A): CA 53.243 53.243 54.184 -0.941 RESID 79 (A): CB 19.832 19.832 19.154 0.678 RESID 79 (A): H 6.929 6.929 7.362 -0.433 RESID 80 (I): N 115.150 115.150 117.121 -1.971 RESID 80 (I): HA 4.218 4.218 4.188 0.030 RESID 80 (I): C 176.350 176.350 176.185 0.165 RESID 80 (I): CA 62.069 62.069 59.873 2.196 RESID 80 (I): CB 39.375 39.375 37.897 1.478 RESID 80 (I): H 8.695 8.695 7.561 1.134 RESID 81 (Q): N 122.564 122.564 121.526 1.038 RESID 81 (Q): HA 3.332 3.332 3.903 -0.571 RESID 81 (Q): C 173.470 173.470 175.162 -1.692 RESID 81 (Q): CA 61.829 61.829 61.177 0.652 RESID 81 (Q): CB 25.973 25.973 26.977 -1.004 RESID 81 (Q): H 7.315 7.315 7.285 0.030 RESID 82 (P): HA 4.076 4.076 4.196 -0.119 RESID 82 (P): CA 65.894 65.894 64.743 1.151 RESID 82 (P): CB 30.481 30.481 31.530 -1.049 RESID 83 (F): N 119.137 119.137 118.172 0.965 RESID 83 (F): HA 4.289 4.289 4.317 -0.028 RESID 83 (F): C 175.919 175.919 175.950 -0.031 RESID 83 (F): CA 59.712 59.712 57.086 2.626 RESID 83 (F): CB 39.329 39.329 38.955 0.374 RESID 83 (F): H 6.892 6.892 7.793 -0.901 RESID 84 (L): N 116.693 116.693 119.615 -2.922 RESID 84 (L): HA 3.611 3.611 3.188 0.423 RESID 84 (L): C 180.297 180.297 177.525 2.772 RESID 84 (L): CA 57.952 57.952 57.438 0.514 RESID 84 (L): CB 41.645 41.645 40.518 1.127 RESID 84 (L): H 8.589 8.589 7.704 0.885 RESID 85 (C): N 115.085 115.085 115.109 -0.024 RESID 85 (C): HA 4.127 4.127 4.304 -0.177 RESID 85 (C): C 175.556 175.556 176.206 -0.650 RESID 85 (C): CA 57.678 57.678 60.367 -2.689 RESID 85 (C): CB 39.396 39.396 27.276 12.120 RESID 85 (C): H 8.001 8.001 7.202 0.799 RESID 86 (A): N 121.743 121.743 121.714 0.029 RESID 86 (A): HA 3.922 3.922 4.265 -0.343 RESID 86 (A): C 177.745 177.745 177.093 0.652 RESID 86 (A): CA 54.306 54.306 53.585 0.721 RESID 86 (A): CB 18.778 18.778 18.444 0.334 RESID 86 (A): H 7.671 7.671 7.466 0.205 RESID 87 (V): N 115.667 115.667 115.586 0.081 RESID 87 (V): HA 3.735 3.735 3.433 0.302 RESID 87 (V): C 175.806 175.806 175.336 0.470 RESID 87 (V): CA 64.622 64.622 63.563 1.058 RESID 87 (V): CB 32.936 32.936 31.937 0.999 RESID 87 (V): H 7.460 7.460 7.129 0.331 RESID 88 (F): N 115.306 115.306 116.615 -1.309 RESID 88 (F): HA 4.048 4.048 4.751 -0.703 RESID 88 (F): C 176.192 176.192 175.271 0.921 RESID 88 (F): CA 60.420 60.420 58.275 2.145 RESID 88 (F): CB 40.182 40.182 40.183 -0.001 RESID 88 (F): H 8.930 8.930 7.018 1.912 RESID 89 (K): N 115.470 115.470 119.645 -4.175 RESID 89 (K): HA 4.816 4.816 4.793 0.022 RESID 89 (K): C 184.176 184.176 174.181 9.995 RESID 89 (K): CA 53.428 53.428 53.547 -0.119 RESID 89 (K): CB 33.274 33.274 32.295 0.979 RESID 89 (K): H 7.802 7.802 7.602 0.200 RESID 90 (P): HA 4.250 4.250 4.286 -0.036 RESID 90 (P): CA 62.682 62.682 62.306 0.376 RESID 90 (P): CB 32.358 32.358 32.477 -0.119 RESID 91 (K): N 122.391 122.391 120.959 1.432 RESID 91 (K): HA 3.039 3.039 3.084 -0.045 RESID 91 (K): C 173.356 173.356 175.547 -2.191 RESID 91 (K): CA 58.027 58.027 55.444 2.583 RESID 91 (K): CB 31.285 31.285 32.275 -0.990 RESID 91 (K): H 8.537 8.537 8.236 0.301 RESID 92 (C): N 127.562 127.562 127.448 0.114 RESID 92 (C): HA 5.391 5.391 4.768 0.624 RESID 92 (C): C 171.655 171.655 173.612 -1.957 RESID 92 (C): CA 53.804 53.804 57.844 -4.040 RESID 92 (C): CB 41.219 41.219 28.368 12.851 RESID 92 (C): H 7.037 7.037 8.226 -1.189 RESID 93 (E): N 124.483 124.483 125.848 -1.365 RESID 93 (E): HA 4.492 4.492 4.679 -0.187 RESID 93 (E): C 173.371 173.371 174.728 -1.357 RESID 93 (E): CA 54.874 54.874 54.920 -0.046 RESID 93 (E): CB 34.630 34.630 33.967 0.663 RESID 93 (E): H 9.401 9.401 8.624 0.777 RESID 94 (K): N 122.694 122.694 122.102 0.592 RESID 94 (K): HA 4.581 4.581 4.696 -0.115 RESID 94 (K): C 176.509 176.509 176.170 0.339 RESID 94 (K): CA 55.856 55.856 55.414 0.442 RESID 94 (K): CB 31.809 31.809 32.936 -1.127 RESID 94 (K): H 8.526 8.526 8.539 -0.013 RESID 95 (I): N 128.382 128.382 126.110 2.272 RESID 95 (I): HA 4.049 4.049 4.088 -0.039 RESID 95 (I): C 176.337 176.337 176.045 0.292 RESID 95 (I): CA 60.847 60.847 60.469 0.378 RESID 95 (I): CB 39.625 39.625 38.053 1.572 RESID 95 (I): H 9.001 9.001 8.511 0.490 RESID 96 (N): N 127.596 127.596 127.450 0.146 RESID 96 (N): HA 4.212 4.212 4.450 -0.238 RESID 96 (N): C 175.496 175.496 175.094 0.402 RESID 96 (N): CA 53.970 53.970 53.554 0.416 RESID 96 (N): CB 37.238 37.238 38.110 -0.872 RESID 96 (N): H 9.474 9.474 9.304 0.170 RESID 97 (G): N 101.656 101.656 102.482 -0.826 RESID 97 (G): C 173.651 173.651 173.581 0.070 RESID 97 (G): CA 45.167 45.167 44.812 0.355 RESID 97 (G): H 8.476 8.476 8.316 0.160 RESID 98 (E): N 120.042 120.042 120.408 -0.366 RESID 98 (E): HA 4.587 4.587 4.471 0.116 RESID 98 (E): C 174.422 174.422 175.018 -0.596 RESID 98 (E): CA 54.294 54.294 54.481 -0.187 RESID 98 (E): CB 32.934 32.934 31.722 1.212 RESID 98 (E): H 7.591 7.591 7.505 0.086 RESID 99 (D): N 126.603 126.603 128.071 -1.468 RESID 99 (D): HA 4.340 4.340 4.434 -0.094 RESID 99 (D): C 176.214 176.214 175.556 0.658 RESID 99 (D): CA 55.408 55.408 55.939 -0.531 RESID 99 (D): CB 41.629 41.629 40.239 1.390 RESID 99 (D): H 8.489 8.489 8.757 -0.268 RESID 100 (M): N 121.977 121.977 122.249 -0.272 RESID 100 (M): HA 4.911 4.911 5.293 -0.382 RESID 100 (M): C 172.900 172.900 174.747 -1.847 RESID 100 (M): CA 53.649 53.649 53.949 -0.300 RESID 100 (M): CB 35.529 35.529 36.647 -1.118 RESID 100 (M): H 8.853 8.853 8.693 0.161 RESID 101 (V): N 119.963 119.963 113.777 6.186 RESID 101 (V): HA 4.814 4.814 4.420 0.394 RESID 101 (V): C 172.991 172.991 173.647 -0.656 RESID 101 (V): CA 58.203 58.203 59.165 -0.962 RESID 101 (V): CB 34.629 34.629 34.879 -0.250 RESID 101 (V): H 8.964 8.964 8.562 0.402 RESID 102 (Y): N 125.849 125.849 119.108 6.741 RESID 102 (Y): HA 4.444 4.444 5.130 -0.686 RESID 102 (Y): C 176.464 176.464 175.813 0.651 RESID 102 (Y): CA 57.549 57.549 56.898 0.651 RESID 102 (Y): CB 38.274 38.274 40.823 -2.549 RESID 102 (Y): H 8.137 8.137 7.654 0.483 RESID 103 (L): N 123.151 123.151 124.675 -1.524 RESID 103 (L): HA 4.683 4.683 4.772 -0.089 RESID 103 (L): CA 52.426 52.426 52.482 -0.056 RESID 103 (L): CB 42.038 42.038 43.167 -1.129 RESID 103 (L): H 8.308 8.308 8.238 0.070 RESID 104 (P): HA 4.678 4.678 4.502 0.176 RESID 104 (P): CA 61.704 61.704 62.643 -0.939 RESID 104 (P): CB 32.020 32.020 32.083 -0.063 RESID 105 (S): N 113.955 113.955 117.362 -3.407 RESID 105 (S): HA 4.632 4.632 4.563 0.069 RESID 105 (S): C 175.473 175.473 176.538 -1.065 RESID 105 (S): CA 56.324 56.324 57.669 -1.345 RESID 105 (S): CB 65.193 65.193 65.090 0.103 RESID 105 (S): H 7.668 7.668 8.310 -0.642 RESID 106 (Y): N 122.582 122.582 120.544 2.038 RESID 106 (Y): HA 3.724 3.724 4.083 -0.359 RESID 106 (Y): C 178.116 178.116 177.269 0.847 RESID 106 (Y): CA 62.057 62.057 60.375 1.682 RESID 106 (Y): CB 37.925 37.925 37.922 0.003 RESID 106 (Y): H 8.492 8.492 9.123 -0.631 RESID 107 (E): N 118.362 118.362 119.797 -1.435 RESID 107 (E): HA 3.846 3.846 3.526 0.320 RESID 107 (E): C 177.421 177.421 178.304 -0.883 RESID 107 (E): CA 58.867 58.867 59.236 -0.369 RESID 107 (E): CB 28.969 28.969 28.421 0.548 RESID 107 (E): H 8.503 8.503 7.678 0.825 RESID 108 (M): N 116.221 116.221 117.642 -1.421 RESID 108 (M): HA 3.708 3.708 3.988 -0.280 RESID 108 (M): C 176.804 176.804 178.001 -1.197 RESID 108 (M): CA 58.648 58.648 57.959 0.689 RESID 108 (M): CB 33.058 33.058 31.352 1.706 RESID 108 (M): H 7.409 7.409 7.808 -0.399 RESID 109 (C): N 114.131 114.131 117.009 -2.878 RESID 109 (C): HA 3.857 3.857 3.669 0.188 RESID 109 (C): C 178.047 178.047 176.973 1.074 RESID 109 (C): CA 58.737 58.737 60.337 -1.600 RESID 109 (C): CB 35.006 35.006 26.123 8.883 RESID 109 (C): H 6.817 6.817 7.643 -0.826 RESID 110 (R): N 124.629 124.629 120.480 4.149 RESID 110 (R): HA 3.376 3.376 4.016 -0.640 RESID 110 (R): C 179.435 179.435 178.346 1.089 RESID 110 (R): CA 59.641 59.641 59.196 0.445 RESID 110 (R): CB 29.273 29.273 29.759 -0.486 RESID 110 (R): H 8.885 8.885 7.794 1.091 RESID 111 (I): N 113.379 113.379 118.225 -4.846 RESID 111 (I): HA 3.796 3.796 3.777 0.019 RESID 111 (I): C 175.624 175.624 177.153 -1.529 RESID 111 (I): CA 63.811 63.811 63.603 0.208 RESID 111 (I): CB 38.229 38.229 36.219 2.010 RESID 111 (I): H 7.422 7.422 7.896 -0.474 RESID 112 (T): N 109.403 109.403 109.925 -0.522 RESID 112 (T): HA 3.889 3.889 4.227 -0.338 RESID 112 (T): C 175.798 175.798 176.021 -0.223 RESID 112 (T): CA 62.856 62.856 65.064 -2.208 RESID 112 (T): CB 70.168 70.168 69.976 0.192 RESID 112 (T): H 7.574 7.574 7.174 0.400 RESID 113 (M): N 119.638 119.638 119.749 -0.111 RESID 113 (M): HA 3.541 3.541 4.403 -0.862 RESID 113 (M): C 177.174 177.174 177.644 -0.470 RESID 113 (M): CA 60.235 60.235 58.090 2.145 RESID 113 (M): CB 32.338 32.338 32.563 -0.225 RESID 113 (M): H 7.152 7.152 7.202 -0.050 RESID 114 (E): N 117.224 117.224 120.792 -3.568 RESID 114 (E): HA 4.114 4.114 4.075 0.039 RESID 114 (E): CA 60.422 60.422 60.196 0.226 RESID 114 (E): CB 26.103 26.103 27.759 -1.656 RESID 114 (E): H 8.580 8.580 8.651 -0.071 RESID 115 (P): HA 4.304 4.304 4.379 -0.075 RESID 115 (P): CA 65.128 65.128 63.452 1.676 RESID 115 (P): CB 31.141 31.141 31.941 -0.800 RESID 116 (C): N 111.879 111.879 121.175 -9.296 RESID 116 (C): HA 4.679 4.679 4.413 0.266 RESID 116 (C): C 174.808 174.808 176.817 -2.009 RESID 116 (C): CA 54.060 54.060 59.704 -5.644 RESID 116 (C): CB 42.879 42.879 25.519 17.360 RESID 116 (C): H 7.208 7.208 8.388 -1.180 RESID 117 (R): N 123.750 123.750 125.748 -1.998 RESID 117 (R): HA 3.161 3.161 4.131 -0.970 RESID 117 (R): C 178.210 178.210 177.497 0.713 RESID 117 (R): CA 59.743 59.743 58.643 1.100 RESID 117 (R): CB 29.486 29.486 30.569 -1.083 RESID 117 (R): H 7.436 7.436 8.401 -0.965 RESID 118 (I): N 116.384 116.384 118.080 -1.696 RESID 118 (I): HA 4.000 4.000 3.648 0.352 RESID 118 (I): C 176.577 176.577 175.843 0.734 RESID 118 (I): CA 63.166 63.166 62.846 0.320 RESID 118 (I): CB 37.781 37.781 36.797 0.984 RESID 118 (I): H 8.130 8.130 7.860 0.270 RESID 119 (L): N 119.738 119.738 118.698 1.040 RESID 119 (L): HA 4.540 4.540 4.154 0.386 RESID 119 (L): C 178.346 178.346 177.174 1.172 RESID 119 (L): CA 54.697 54.697 52.678 2.019 RESID 119 (L): CB 42.872 42.872 39.300 3.572 RESID 119 (L): H 7.771 7.771 7.207 0.564 RESID 120 (Y): N 121.945 121.945 118.758 3.187 RESID 120 (Y): HA 4.125 4.125 4.051 0.074 RESID 120 (Y): C 176.169 176.169 176.358 -0.189 RESID 120 (Y): CA 59.682 59.682 59.624 0.058 RESID 120 (Y): CB 37.180 37.180 37.594 -0.414 RESID 120 (Y): H 7.886 7.886 7.196 0.690 RESID 121 (N): N 115.992 115.992 110.906 5.086 RESID 121 (N): HA 4.885 4.885 4.677 0.208 RESID 121 (N): C 175.612 175.612 175.424 0.188 RESID 121 (N): CA 52.670 52.670 53.461 -0.791 RESID 121 (N): CB 38.058 38.058 38.947 -0.889 RESID 121 (N): H 8.228 8.228 8.105 0.123 RESID 122 (T): N 109.094 109.094 115.427 -6.333 RESID 122 (T): HA 4.682 4.682 4.329 0.353 RESID 122 (T): C 175.844 175.844 174.994 0.850 RESID 122 (T): CA 61.815 61.815 63.131 -1.316 RESID 122 (T): CB 72.484 72.484 69.799 2.685 RESID 122 (T): H 7.649 7.649 8.386 -0.737 RESID 123 (T): N 112.067 112.067 116.849 -4.782 RESID 123 (T): HA 4.026 4.026 4.699 -0.673 RESID 123 (T): C 175.033 175.033 174.293 0.740 RESID 123 (T): CA 63.174 63.174 60.748 2.426 RESID 123 (T): CB 68.529 68.529 68.646 -0.117 RESID 123 (T): H 8.261 8.261 8.460 -0.199 RESID 124 (F): N 118.139 118.139 122.212 -4.073 RESID 124 (F): HA 4.153 4.153 4.402 -0.249 RESID 124 (F): C 175.398 175.398 175.103 0.295 RESID 124 (F): CA 59.890 59.890 59.552 0.338 RESID 124 (F): CB 39.668 39.668 39.490 0.177 RESID 124 (F): H 7.764 7.764 8.402 -0.638 RESID 125 (F): N 118.447 118.447 118.214 0.233 RESID 125 (F): HA 4.662 4.662 4.518 0.144 RESID 125 (F): CA 56.245 56.245 55.043 1.202 RESID 125 (F): CB 38.810 38.810 38.698 0.112 RESID 125 (F): H 7.670 7.670 8.227 -0.557 RESID 126 (P): HA 4.398 4.398 4.504 -0.106 RESID 126 (P): CA 62.432 62.432 62.586 -0.154 RESID 126 (P): CB 32.670 32.670 32.647 0.023 RESID 127 (K): N 118.753 118.753 119.727 -0.974 RESID 127 (K): HA 3.580 3.580 4.154 -0.574 RESID 127 (K): C 177.977 177.977 178.439 -0.462 RESID 127 (K): CA 60.279 60.279 57.905 2.374 RESID 127 (K): CB 31.599 31.599 31.229 0.370 RESID 127 (K): H 8.565 8.565 8.927 -0.362 RESID 128 (F): N 110.638 110.638 120.613 -9.975 RESID 128 (F): HA 4.481 4.481 4.414 0.067 RESID 128 (F): C 173.946 173.946 176.165 -2.219 RESID 128 (F): CA 57.841 57.841 60.061 -2.220 RESID 128 (F): CB 36.807 36.807 38.832 -2.025 RESID 128 (F): H 6.795 6.795 8.115 -1.320 RESID 129 (L): N 119.653 119.653 120.141 -0.488 RESID 129 (L): HA 4.710 4.710 3.577 1.133 RESID 129 (L): C 175.398 175.398 177.270 -1.872 RESID 129 (L): CA 53.169 53.169 55.897 -2.728 RESID 129 (L): CB 44.901 44.901 42.331 2.570 RESID 129 (L): H 7.204 7.204 7.534 -0.330 RESID 130 (R): N 116.807 116.807 115.829 0.978 RESID 130 (R): HA 4.328 4.328 4.035 0.293 RESID 130 (R): C 177.099 177.099 174.885 2.214 RESID 130 (R): CA 55.250 55.250 56.636 -1.386 RESID 130 (R): CB 30.355 30.355 28.262 2.093 RESID 130 (R): H 7.090 7.090 8.432 -1.342 RESID 131 (C): N 117.271 117.271 116.883 0.388 RESID 131 (C): HA 4.588 4.588 4.644 -0.056 RESID 131 (C): C 175.022 175.022 173.241 1.781 RESID 131 (C): CA 54.449 54.449 57.365 -2.917 RESID 131 (C): CB 34.958 34.958 30.014 4.944 RESID 131 (C): H 8.210 8.210 8.062 0.148 RESID 132 (N): N 120.232 120.232 125.297 -5.065 RESID 132 (N): HA 4.811 4.811 4.851 -0.040 RESID 132 (N): C 175.080 175.080 174.401 0.679 RESID 132 (N): CA 53.188 53.188 52.728 0.460 RESID 132 (N): CB 40.003 40.003 39.381 0.622 RESID 132 (N): H 7.801 7.801 8.503 -0.702 RESID 133 (E): N 123.435 123.435 120.354 3.081 RESID 133 (E): HA 4.225 4.225 4.364 -0.139 RESID 133 (E): C 176.447 176.447 176.671 -0.224 RESID 133 (E): CA 57.928 57.928 57.129 0.799 RESID 133 (E): CB 29.822 29.822 30.187 -0.365 RESID 133 (E): H 9.086 9.086 8.699 0.387 RESID 134 (T): N 113.403 113.403 113.138 0.265 RESID 134 (T): HA 3.964 3.964 4.377 -0.413 RESID 134 (T): C 174.853 174.853 175.463 -0.610 RESID 134 (T): CA 63.694 63.694 62.161 1.532 RESID 134 (T): CB 68.841 68.841 68.841 -0.000 RESID 134 (T): H 8.067 8.067 8.129 -0.062 RESID 135 (L): N 121.377 121.377 121.560 -0.183 RESID 135 (L): HA 3.964 3.964 4.231 -0.267 RESID 135 (L): C 176.215 176.215 177.013 -0.798 RESID 135 (L): CA 55.656 55.656 56.142 -0.486 RESID 135 (L): CB 42.291 42.291 42.415 -0.124 RESID 135 (L): H 7.448 7.448 7.722 -0.274 RESID 136 (F): N 117.704 117.704 115.485 2.219 RESID 136 (F): HA 5.202 5.202 4.849 0.352 RESID 136 (F): C 179.412 179.412 173.583 5.829 RESID 136 (F): CA 53.495 53.495 56.000 -2.505 RESID 136 (F): CB 39.248 39.248 39.104 0.144 RESID 136 (F): H 7.542 7.542 7.812 -0.270 RESID 137 (P): HA 4.528 4.528 4.360 0.168 RESID 137 (P): CA 62.949 62.949 64.639 -1.690 RESID 137 (P): CB 32.242 32.242 32.433 -0.191 RESID 138 (T): N 114.025 114.025 112.218 1.807 RESID 138 (T): HA 4.324 4.324 4.179 0.145 RESID 138 (T): C 174.175 174.175 174.779 -0.604 RESID 138 (T): CA 61.863 61.863 63.103 -1.240 RESID 138 (T): CB 69.742 69.742 69.151 0.591 RESID 138 (T): H 8.452 8.452 8.542 -0.090 N HA C CA CB H RESID 14 (L): 1.041 -0.087 -0.090 0.523 -1.115 -0.203 RESID 15 (V): 6.585 -0.246 0.580 0.710 1.186 0.219 RESID 16 (P): ----- -0.154 ----- -0.535 1.836 ----- RESID 17 (R): 2.712 -0.187 0.087 0.150 -0.163 -0.021 RESID 18 (G): 1.979 ----- 0.006 -0.161 ----- 0.298 RESID 19 (S): ----- 0.121 ----- 1.054 -0.899 ----- RESID 20 (H): 0.070 0.440 -2.902 -3.851 1.747 -0.374 RESID 21 (M): 8.336 0.616 -0.761 -3.498 0.983 -0.046 RESID 22 (V): -5.196 0.116 0.664 -2.054 0.650 -0.452 RESID 23 (R): -1.594 -0.069 -0.465 -1.127 1.418 0.470 RESID 24 (R): 0.678 0.150 0.981 1.578 2.012 0.005 RESID 25 (A): 3.093 -0.130 -3.107 1.069 1.798 -0.073 RESID 26 (R): -5.041 0.564 2.897 -2.156 0.228 -0.569 RESID 27 (C): 4.393 0.402 1.247 -5.559 8.008 1.406 RESID 28 (Y): -0.023 0.027 ----- 0.605 0.950 -0.042 RESID 29 (P): ----- -0.067 ----- -0.843 -1.042 ----- RESID 30 (T): -5.230 -0.175 -1.673 -2.714 0.806 -0.579 RESID 31 (S): 1.506 0.081 0.045 -0.389 0.508 0.243 RESID 32 (N): -2.380 -0.142 -0.344 -0.162 -1.311 -0.030 RESID 33 (A): -1.852 -0.122 2.100 -0.245 -0.354 0.214 RESID 34 (T): -4.506 0.305 2.599 -1.357 0.703 -0.113 RESID 35 (N): -2.160 -0.029 -0.927 -1.143 -2.756 -0.611 RESID 36 (T): -8.396 0.472 0.897 -3.029 1.160 -0.940 RESID 37 (C): -5.094 -0.833 -0.288 -3.152 16.681 0.222 RESID 38 (F): 1.855 -0.039 -0.195 0.889 -0.799 -0.328 RESID 39 (G): -2.555 ----- 0.214 -0.166 ----- -0.008 RESID 40 (S): 0.228 -0.095 0.193 -0.363 -1.257 -0.208 RESID 41 (K): 0.281 -0.099 0.387 -0.947 -0.252 0.311 RESID 42 (L): 2.463 -0.184 ----- 0.523 0.518 -0.036 RESID 43 (P): ----- 0.183 ----- -1.301 -2.029 ----- RESID 44 (Y): 2.706 -0.230 0.260 -1.107 -1.574 -0.215 RESID 45 (E): 0.690 -0.442 1.641 1.412 0.437 -0.290 RESID 46 (L): 0.367 -0.340 -0.617 -0.064 -2.087 0.482 RESID 47 (S): -1.387 0.448 1.629 -3.935 -0.108 -0.453 RESID 48 (S): -10.192 -0.110 0.549 1.456 1.385 0.194 RESID 49 (L): 0.825 0.054 1.246 -1.263 0.441 0.148 RESID 50 (D): -4.975 -0.246 -2.153 1.458 0.620 -0.264 RESID 51 (L): -1.167 0.171 -1.038 -1.705 -3.330 1.023 RESID 52 (T): -2.387 -1.663 -0.845 -1.438 1.157 0.090 RESID 53 (D): ----- -0.168 ----- -0.084 0.744 ----- RESID 54 (F): -0.049 -0.145 1.006 1.655 -1.996 0.233 RESID 55 (H): -2.984 -0.136 -0.146 -1.595 0.026 0.072 RESID 56 (T): -2.702 0.015 -1.244 -1.923 2.507 -0.441 RESID 57 (E): 2.541 -0.563 0.184 0.485 0.019 0.181 RESID 58 (K): 1.225 -0.065 -0.709 0.325 0.433 0.593 RESID 59 (E): -1.877 -0.108 -0.344 -0.464 1.117 -0.084 RESID 60 (L): -1.574 0.659 -0.177 1.827 0.976 0.196 RESID 61 (N): 0.526 -0.131 0.684 1.140 0.941 0.322 RESID 62 (D): 2.242 -0.281 0.961 1.133 -1.322 0.536 RESID 63 (K): -1.926 0.014 0.915 -2.772 -0.490 -0.046 RESID 64 (L): 0.398 -0.279 -0.021 -0.105 0.454 0.627 RESID 65 (N): -4.745 0.108 0.712 -1.217 0.043 -0.421 RESID 66 (D): 1.201 0.020 0.238 -1.403 -1.181 -0.662 RESID 67 (Y): -2.609 -0.594 -0.880 1.959 -0.878 0.489 RESID 68 (Y): -1.732 0.331 0.080 -0.537 0.135 -0.867 RESID 69 (A): -1.359 -0.080 -0.018 -0.660 0.735 -0.325 RESID 70 (L): -2.056 -0.276 -0.867 -0.411 -1.014 -0.474 RESID 71 (K): 0.084 -0.630 -0.875 -0.037 -0.068 -1.096 RESID 72 (H): -5.287 0.024 -1.859 -1.417 0.109 -0.689 RESID 73 (V): 1.434 0.135 ----- -0.979 -2.259 -0.047 RESID 74 (P): ----- -0.517 ----- 1.252 -0.005 ----- RESID 75 (K): -3.335 -0.026 2.364 0.246 0.153 0.559 RESID 76 (C): -0.740 -0.311 -1.561 -2.208 11.816 -0.690 RESID 77 (W): -3.241 0.150 -0.435 -1.222 1.188 -0.160 RESID 78 (A): -3.110 0.108 -0.108 0.537 0.565 -0.089 RESID 79 (A): -5.090 -0.085 0.506 -0.941 0.678 -0.433 RESID 80 (I): -1.971 0.030 0.165 2.196 1.478 1.134 RESID 81 (Q): 1.038 -0.571 -1.692 0.652 -1.004 0.030 RESID 82 (P): ----- -0.119 ----- 1.151 -1.049 ----- RESID 83 (F): 0.965 -0.028 -0.031 2.626 0.374 -0.901 RESID 84 (L): -2.922 0.423 2.772 0.514 1.127 0.885 RESID 85 (C): -0.024 -0.177 -0.650 -2.689 12.120 0.799 RESID 86 (A): 0.029 -0.343 0.652 0.721 0.334 0.205 RESID 87 (V): 0.081 0.302 0.470 1.058 0.999 0.331 RESID 88 (F): -1.309 -0.703 0.921 2.145 -0.001 1.912 RESID 89 (K): -4.175 0.022 9.995 -0.119 0.979 0.200 RESID 90 (P): ----- -0.036 ----- 0.376 -0.119 ----- RESID 91 (K): 1.432 -0.045 -2.191 2.583 -0.990 0.301 RESID 92 (C): 0.114 0.624 -1.957 -4.040 12.851 -1.189 RESID 93 (E): -1.365 -0.187 -1.357 -0.046 0.663 0.777 RESID 94 (K): 0.592 -0.115 0.339 0.442 -1.127 -0.013 RESID 95 (I): 2.272 -0.039 0.292 0.378 1.572 0.490 RESID 96 (N): 0.146 -0.238 0.402 0.416 -0.872 0.170 RESID 97 (G): -0.826 ----- 0.070 0.355 ----- 0.160 RESID 98 (E): -0.366 0.116 -0.596 -0.187 1.212 0.086 RESID 99 (D): -1.468 -0.094 0.658 -0.531 1.390 -0.268 RESID 100 (M): -0.272 -0.382 -1.847 -0.300 -1.118 0.161 RESID 101 (V): 6.186 0.394 -0.656 -0.962 -0.250 0.402 RESID 102 (Y): 6.741 -0.686 0.651 0.651 -2.549 0.483 RESID 103 (L): -1.524 -0.089 ----- -0.056 -1.129 0.070 RESID 104 (P): ----- 0.176 ----- -0.939 -0.063 ----- RESID 105 (S): -3.407 0.069 -1.065 -1.345 0.103 -0.642 RESID 106 (Y): 2.038 -0.359 0.847 1.682 0.003 -0.631 RESID 107 (E): -1.435 0.320 -0.883 -0.369 0.548 0.825 RESID 108 (M): -1.421 -0.280 -1.197 0.689 1.706 -0.399 RESID 109 (C): -2.878 0.188 1.074 -1.600 8.883 -0.826 RESID 110 (R): 4.149 -0.640 1.089 0.445 -0.486 1.091 RESID 111 (I): -4.846 0.019 -1.529 0.208 2.010 -0.474 RESID 112 (T): -0.522 -0.338 -0.223 -2.208 0.192 0.400 RESID 113 (M): -0.111 -0.862 -0.470 2.145 -0.225 -0.050 RESID 114 (E): -3.568 0.039 ----- 0.226 -1.656 -0.071 RESID 115 (P): ----- -0.075 ----- 1.676 -0.800 ----- RESID 116 (C): -9.296 0.266 -2.009 -5.644 17.360 -1.180 RESID 117 (R): -1.998 -0.970 0.713 1.100 -1.083 -0.965 RESID 118 (I): -1.696 0.352 0.734 0.320 0.984 0.270 RESID 119 (L): 1.040 0.386 1.172 2.019 3.572 0.564 RESID 120 (Y): 3.187 0.074 -0.189 0.058 -0.414 0.690 RESID 121 (N): 5.086 0.208 0.188 -0.791 -0.889 0.123 RESID 122 (T): -6.333 0.353 0.850 -1.316 2.685 -0.737 RESID 123 (T): -4.782 -0.673 0.740 2.426 -0.117 -0.199 RESID 124 (F): -4.073 -0.249 0.295 0.338 0.177 -0.638 RESID 125 (F): 0.233 0.144 ----- 1.202 0.112 -0.557 RESID 126 (P): ----- -0.106 ----- -0.154 0.023 ----- RESID 127 (K): -0.974 -0.574 -0.462 2.374 0.370 -0.362 RESID 128 (F): -9.975 0.067 -2.219 -2.220 -2.025 -1.320 RESID 129 (L): -0.488 1.133 -1.872 -2.728 2.570 -0.330 RESID 130 (R): 0.978 0.293 2.214 -1.386 2.093 -1.342 RESID 131 (C): 0.388 -0.056 1.781 -2.917 4.944 0.148 RESID 132 (N): -5.065 -0.040 0.679 0.460 0.622 -0.702 RESID 133 (E): 3.081 -0.139 -0.224 0.799 -0.365 0.387 RESID 134 (T): 0.265 -0.413 -0.610 1.532 -0.000 -0.062 RESID 135 (L): -0.183 -0.267 -0.798 -0.486 -0.124 -0.274 RESID 136 (F): 2.219 0.352 5.829 -2.505 0.144 -0.270 RESID 137 (P): ----- 0.168 ----- -1.690 -0.191 ----- RESID 138 (T): 1.807 0.145 -0.604 -1.240 0.591 -0.090 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 114 Average Difference: 0.830 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 130 Average Difference: 0.047 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.618 ppm Count: 108 Average Difference: -0.124 +/- 1.620 ppm DATA CS_STAT_INFO CA RMS: 1.657 ppm Count: 126 Average Difference: 0.333 +/- 1.629 ppm DATA CS_STAT_INFO CB RMS: 3.346 ppm Count: 122 Average Difference: -0.867 +/- 3.245 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 114 Average Difference: 0.037 +/- 0.566 ppm