For BMRB entry 18411: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.546 -0.616 RESID 3 (L): CA 58.669 58.669 54.210 4.459 RESID 3 (L): CB 42.010 42.010 41.106 0.903 RESID 4 (G): C 173.604 173.604 173.112 0.492 RESID 4 (G): CA 46.072 46.072 44.530 1.542 RESID 5 (Y): N 116.195 116.195 124.730 -8.535 RESID 5 (Y): HA 4.769 4.769 4.532 0.237 RESID 5 (Y): C 177.898 177.898 176.574 1.324 RESID 5 (Y): CA 60.102 60.102 57.815 2.287 RESID 5 (Y): CB 39.615 39.615 39.658 -0.043 RESID 5 (Y): H 7.849 7.849 8.111 -0.262 RESID 6 (I): N 115.338 115.338 120.531 -5.193 RESID 6 (I): HA 4.514 4.514 4.438 0.076 RESID 6 (I): C 175.977 175.977 175.609 0.368 RESID 6 (I): CA 61.623 61.623 61.946 -0.323 RESID 6 (I): CB 38.270 38.270 38.628 -0.358 RESID 6 (I): H 8.687 8.687 7.982 0.705 RESID 7 (V): N 113.122 113.122 119.702 -6.580 RESID 7 (V): HA 4.730 4.730 4.223 0.507 RESID 7 (V): C 174.331 174.331 175.000 -0.669 RESID 7 (V): CA 58.867 58.867 60.709 -1.842 RESID 7 (V): CB 34.475 34.475 33.932 0.543 RESID 7 (V): H 6.845 6.845 7.471 -0.626 RESID 8 (R): N 117.597 117.597 124.714 -7.117 RESID 8 (R): HA 4.539 4.539 4.598 -0.059 RESID 8 (R): C 175.618 175.618 175.224 0.394 RESID 8 (R): CA 53.717 53.717 53.827 -0.110 RESID 8 (R): CB 34.126 34.126 32.086 2.040 RESID 8 (R): H 7.978 7.978 8.127 -0.149 RESID 9 (I): N 118.377 118.377 121.665 -3.288 RESID 9 (I): HA 3.465 3.465 3.965 -0.500 RESID 9 (I): C 177.771 177.771 177.540 0.231 RESID 9 (I): CA 62.350 62.350 62.832 -0.482 RESID 9 (I): CB 37.049 37.049 37.243 -0.194 RESID 9 (I): H 8.085 8.085 8.353 -0.268 RESID 10 (G): N 115.204 115.204 115.517 -0.313 RESID 10 (G): C 174.235 174.235 173.830 0.405 RESID 10 (G): CA 44.763 44.763 44.686 0.077 RESID 10 (G): H 9.149 9.149 9.167 -0.018 RESID 11 (E): N 119.157 119.157 121.026 -1.869 RESID 11 (E): HA 4.392 4.392 4.548 -0.156 RESID 11 (E): C 176.729 176.729 175.815 0.914 RESID 11 (E): CA 55.108 55.108 54.560 0.548 RESID 11 (E): CB 31.473 31.473 31.221 0.252 RESID 11 (E): H 7.631 7.631 7.842 -0.211 RESID 12 (M): N 119.646 119.646 122.682 -3.036 RESID 12 (M): HA 4.593 4.593 4.686 -0.093 RESID 12 (M): C 177.162 177.162 176.585 0.577 RESID 12 (M): CA 54.475 54.475 55.803 -1.328 RESID 12 (M): CB 30.749 30.749 33.626 -2.877 RESID 12 (M): H 8.566 8.566 8.567 -0.001 RESID 13 (A): N 129.735 129.735 127.356 2.379 RESID 13 (A): HA 4.293 4.293 4.594 -0.301 RESID 13 (A): C 175.992 175.992 175.719 0.273 RESID 13 (A): CA 50.676 50.676 50.300 0.376 RESID 13 (A): CB 18.125 18.125 18.603 -0.478 RESID 13 (A): H 8.626 8.626 8.743 -0.117 RESID 14 (P): HA 4.253 4.253 4.413 -0.160 RESID 14 (P): C 176.066 176.066 175.468 0.598 RESID 14 (P): CA 63.478 63.478 62.426 1.052 RESID 14 (P): CB 32.987 32.987 32.531 0.456 RESID 15 (D): N 123.075 123.075 119.127 3.948 RESID 15 (D): HA 4.700 4.700 4.567 0.133 RESID 15 (D): C 176.067 176.067 175.429 0.638 RESID 15 (D): CA 53.628 53.628 53.681 -0.053 RESID 15 (D): CB 41.613 41.613 43.276 -1.663 RESID 15 (D): H 8.373 8.373 8.374 -0.001 RESID 16 (F): N 114.256 114.256 113.327 0.929 RESID 16 (F): HA 4.869 4.869 4.780 0.089 RESID 16 (F): C 173.028 173.028 173.316 -0.288 RESID 16 (F): CA 56.721 56.721 57.177 -0.456 RESID 16 (F): CB 40.560 40.560 39.842 0.718 RESID 16 (F): H 7.950 7.950 8.034 -0.084 RESID 17 (T): N 116.459 116.459 116.963 -0.504 RESID 17 (T): HA 5.244 5.244 5.105 0.139 RESID 17 (T): C 172.722 172.722 173.516 -0.794 RESID 17 (T): CA 62.061 62.061 62.016 0.045 RESID 17 (T): CB 70.882 70.882 69.564 1.318 RESID 17 (T): H 8.596 8.596 8.544 0.052 RESID 18 (I): N 128.165 128.165 127.267 0.898 RESID 18 (I): HA 4.995 4.995 4.578 0.417 RESID 18 (I): C 172.309 172.309 174.134 -1.825 RESID 18 (I): CA 59.123 59.123 59.318 -0.195 RESID 18 (I): CB 43.984 43.984 41.276 2.708 RESID 18 (I): H 9.574 9.574 8.935 0.639 RESID 19 (T): N 124.473 124.473 124.680 -0.207 RESID 19 (T): HA 4.821 4.821 5.042 -0.221 RESID 19 (T): C 174.104 174.104 174.540 -0.436 RESID 19 (T): CA 62.316 62.316 62.670 -0.354 RESID 19 (T): CB 69.287 69.287 69.223 0.064 RESID 19 (T): H 9.081 9.081 8.735 0.346 RESID 20 (L): N 125.167 125.167 127.144 -1.977 RESID 20 (L): HA 5.082 5.082 4.682 0.400 RESID 20 (L): C 181.023 181.023 179.362 1.661 RESID 20 (L): CA 54.191 54.191 54.153 0.038 RESID 20 (L): CB 42.219 42.219 42.753 -0.534 RESID 20 (L): H 9.227 9.227 9.181 0.046 RESID 21 (T): N 109.887 109.887 113.891 -4.004 RESID 21 (T): HA 3.831 3.831 4.021 -0.190 RESID 21 (T): C 174.716 174.716 174.812 -0.096 RESID 21 (T): CA 64.992 64.992 65.392 -0.400 RESID 21 (T): CB 68.529 68.529 68.644 -0.115 RESID 21 (T): H 8.603 8.603 8.506 0.097 RESID 22 (D): N 117.311 117.311 118.319 -1.008 RESID 22 (D): HA 4.594 4.594 4.653 -0.059 RESID 22 (D): C 177.771 177.771 176.451 1.320 RESID 22 (D): CA 53.173 53.173 53.188 -0.015 RESID 22 (D): CB 40.449 40.449 39.293 1.156 RESID 22 (D): H 7.530 7.530 7.818 -0.288 RESID 23 (G): N 108.847 108.847 109.157 -0.310 RESID 23 (G): C 174.806 174.806 173.856 0.950 RESID 23 (G): CA 45.028 45.028 45.578 -0.550 RESID 23 (G): H 8.203 8.203 7.997 0.206 RESID 24 (K): N 122.092 122.092 120.155 1.937 RESID 24 (K): HA 4.267 4.267 4.584 -0.317 RESID 24 (K): C 175.350 175.350 175.766 -0.416 RESID 24 (K): CA 57.060 57.060 54.077 2.983 RESID 24 (K): CB 33.271 33.271 33.825 -0.554 RESID 24 (K): H 7.881 7.881 8.025 -0.144 RESID 25 (Q): N 119.585 119.585 123.119 -3.534 RESID 25 (Q): HA 5.561 5.561 4.881 0.680 RESID 25 (Q): C 176.631 176.631 175.450 1.181 RESID 25 (Q): CA 54.572 54.572 55.038 -0.466 RESID 25 (Q): CB 31.621 31.621 29.234 2.387 RESID 25 (Q): H 8.365 8.365 8.673 -0.308 RESID 26 (V): N 123.115 123.115 126.064 -2.949 RESID 26 (V): HA 4.466 4.466 4.424 0.042 RESID 26 (V): C 174.390 174.390 174.253 0.137 RESID 26 (V): CA 61.142 61.142 60.023 1.119 RESID 26 (V): CB 35.962 35.962 35.306 0.656 RESID 26 (V): H 9.069 9.069 8.801 0.268 RESID 27 (T): N 122.509 122.509 124.422 -1.913 RESID 27 (T): HA 5.437 5.437 5.016 0.421 RESID 27 (T): C 176.330 176.330 175.236 1.094 RESID 27 (T): CA 60.068 60.068 61.325 -1.258 RESID 27 (T): CB 70.655 70.655 69.888 0.767 RESID 27 (T): H 8.256 8.256 8.567 -0.311 RESID 28 (L): N 131.816 131.816 126.213 5.603 RESID 28 (L): HA 3.607 3.607 3.867 -0.260 RESID 28 (L): C 180.093 180.093 177.777 2.316 RESID 28 (L): CA 59.264 59.264 56.971 2.293 RESID 28 (L): CB 39.396 39.396 40.979 -1.583 RESID 28 (L): H 8.311 8.311 8.515 -0.204 RESID 29 (S): N 114.727 114.727 114.207 0.520 RESID 29 (S): HA 4.003 4.003 4.140 -0.137 RESID 29 (S): C 177.762 177.762 177.135 0.627 RESID 29 (S): CA 60.896 60.896 61.355 -0.459 RESID 29 (S): CB 61.091 61.091 62.620 -1.529 RESID 29 (S): H 9.491 9.491 7.865 1.626 RESID 30 (S): N 119.100 119.100 117.751 1.349 RESID 30 (S): HA 4.476 4.476 4.225 0.251 RESID 30 (S): C 175.104 175.104 175.494 -0.390 RESID 30 (S): CA 60.661 60.661 60.825 -0.164 RESID 30 (S): CB 63.174 63.174 63.138 0.036 RESID 30 (S): H 7.878 7.878 7.643 0.235 RESID 31 (L): N 121.415 121.415 120.543 0.872 RESID 31 (L): HA 4.258 4.258 4.255 0.003 RESID 31 (L): C 175.710 175.710 177.035 -1.325 RESID 31 (L): CA 53.804 53.804 55.034 -1.230 RESID 31 (L): CB 41.285 41.285 42.095 -0.810 RESID 31 (L): H 8.026 8.026 7.412 0.614 RESID 32 (R): N 119.061 119.061 118.762 0.299 RESID 32 (R): HA 4.411 4.411 3.929 0.482 RESID 32 (R): C 177.585 177.585 177.600 -0.015 RESID 32 (R): CA 57.590 57.590 58.090 -0.499 RESID 32 (R): CB 29.497 29.497 30.514 -1.017 RESID 32 (R): H 6.788 6.788 7.393 -0.605 RESID 33 (G): N 114.033 114.033 109.021 5.012 RESID 33 (G): C 173.456 173.456 173.822 -0.366 RESID 33 (G): CA 44.684 44.684 45.914 -1.230 RESID 33 (G): H 9.120 9.120 8.502 0.618 RESID 34 (K): N 120.270 120.270 120.338 -0.068 RESID 34 (K): HA 4.606 4.606 5.352 -0.746 RESID 34 (K): C 175.350 175.350 176.894 -1.544 RESID 34 (K): CA 54.786 54.786 54.364 0.422 RESID 34 (K): CB 34.125 34.125 35.301 -1.176 RESID 34 (K): H 8.146 8.146 7.401 0.745 RESID 35 (V): N 122.059 122.059 118.883 3.176 RESID 35 (V): HA 4.020 4.020 4.353 -0.333 RESID 35 (V): C 174.699 174.699 174.599 0.100 RESID 35 (V): CA 63.108 63.108 62.160 0.949 RESID 35 (V): CB 33.022 33.022 31.386 1.636 RESID 35 (V): H 8.757 8.757 8.685 0.072 RESID 36 (V): N 125.815 125.815 127.850 -2.035 RESID 36 (V): HA 4.856 4.856 4.595 0.261 RESID 36 (V): C 174.622 174.622 174.551 0.071 RESID 36 (V): CA 60.078 60.078 60.627 -0.549 RESID 36 (V): CB 35.605 35.605 33.015 2.590 RESID 36 (V): H 8.485 8.485 8.188 0.297 RESID 37 (M): N 126.478 126.478 128.535 -2.057 RESID 37 (M): HA 5.383 5.383 5.005 0.378 RESID 37 (M): C 173.473 173.473 173.758 -0.285 RESID 37 (M): CA 53.661 53.661 54.315 -0.654 RESID 37 (M): CB 35.948 35.948 34.515 1.433 RESID 37 (M): H 8.694 8.694 8.919 -0.225 RESID 38 (L): N 124.275 124.275 128.365 -4.090 RESID 38 (L): HA 5.100 5.100 5.099 0.001 RESID 38 (L): C 175.828 175.828 175.464 0.364 RESID 38 (L): CA 52.144 52.144 52.934 -0.790 RESID 38 (L): CB 42.898 42.898 42.655 0.243 RESID 38 (L): H 9.181 9.181 9.218 -0.037 RESID 39 (Q): N 124.390 124.390 122.253 2.137 RESID 39 (Q): HA 5.369 5.369 4.844 0.525 RESID 39 (Q): C 175.696 175.696 174.665 1.031 RESID 39 (Q): CA 54.025 54.025 53.876 0.149 RESID 39 (Q): CB 28.735 28.735 30.492 -1.757 RESID 39 (Q): H 8.325 8.325 8.324 0.001 RESID 40 (F): N 128.800 128.800 126.145 2.655 RESID 40 (F): HA 5.182 5.182 5.383 -0.201 RESID 40 (F): C 175.432 175.432 175.341 0.091 RESID 40 (F): CA 59.370 59.370 57.569 1.801 RESID 40 (F): CB 39.256 39.256 39.605 -0.349 RESID 40 (F): H 8.899 8.899 9.257 -0.358 RESID 41 (T): N 117.616 117.616 117.009 0.607 RESID 41 (T): HA 5.274 5.274 4.641 0.633 RESID 41 (T): C 170.795 170.795 172.077 -1.282 RESID 41 (T): CA 59.448 59.448 58.887 0.561 RESID 41 (T): CB 70.892 70.892 71.629 -0.737 RESID 41 (T): H 8.589 8.589 8.937 -0.348 RESID 42 (A): N 122.005 122.005 120.741 1.264 RESID 42 (A): HA 4.162 4.162 4.615 -0.453 RESID 42 (A): C 177.618 177.618 177.383 0.235 RESID 42 (A): CA 52.454 52.454 50.669 1.785 RESID 42 (A): CB 20.704 20.704 20.927 -0.223 RESID 42 (A): H 7.201 7.201 7.724 -0.523 RESID 43 (S): N 117.426 117.426 117.967 -0.541 RESID 43 (S): HA 1.542 1.542 2.382 -0.840 RESID 43 (S): C 174.845 174.845 175.002 -0.157 RESID 43 (S): CA 60.202 60.202 60.968 -0.766 RESID 43 (S): CB 63.040 63.040 62.986 0.054 RESID 43 (S): H 9.472 9.472 8.496 0.976 RESID 44 (W): N 116.512 116.512 116.689 -0.177 RESID 44 (W): HA 4.495 4.495 4.911 -0.416 RESID 44 (W): C 176.297 176.297 175.306 0.991 RESID 44 (W): CA 53.405 53.405 54.260 -0.855 RESID 44 (W): CB 29.450 29.450 28.768 0.682 RESID 44 (W): H 6.345 6.345 7.064 -0.719 RESID 45 (C): N 125.015 125.015 121.488 3.527 RESID 45 (C): HA 4.501 4.501 4.545 -0.044 RESID 45 (C): C 176.409 176.409 175.905 0.504 RESID 45 (C): CA 58.904 58.904 59.294 -0.390 RESID 45 (C): CB 28.203 28.203 28.368 -0.165 RESID 45 (C): H 6.982 6.982 7.423 -0.441 RESID 46 (G): CA 47.225 47.225 46.733 0.492 RESID 47 (V): HA 3.804 3.804 3.889 -0.085 RESID 47 (V): CA 66.661 66.661 64.683 1.978 RESID 47 (V): CB 31.506 31.506 31.197 0.309 RESID 48 (C): HA 3.875 3.875 4.222 -0.347 RESID 48 (C): C 177.961 177.961 176.260 1.701 RESID 48 (C): CA 65.053 65.053 62.077 2.976 RESID 48 (C): CB 28.741 28.741 26.066 2.675 RESID 49 (R): N 115.039 115.039 118.716 -3.677 RESID 49 (R): HA 3.898 3.898 4.215 -0.317 RESID 49 (R): C 177.871 177.871 176.836 1.035 RESID 49 (R): CA 59.837 59.837 57.975 1.862 RESID 49 (R): CB 30.585 30.585 29.804 0.781 RESID 49 (R): H 7.658 7.658 7.573 0.085 RESID 50 (K): N 117.909 117.909 118.374 -0.465 RESID 50 (K): HA 4.098 4.098 4.351 -0.253 RESID 50 (K): C 177.723 177.723 177.175 0.548 RESID 50 (K): CA 58.198 58.198 57.845 0.353 RESID 50 (K): CB 32.803 32.803 33.349 -0.546 RESID 50 (K): H 7.385 7.385 7.740 -0.355 RESID 51 (E): N 117.196 117.196 120.813 -3.617 RESID 51 (E): HA 3.453 3.453 3.546 -0.093 RESID 51 (E): C 179.194 179.194 178.838 0.356 RESID 51 (E): CA 57.754 57.754 59.638 -1.884 RESID 51 (E): CB 29.825 29.825 29.681 0.144 RESID 51 (E): H 7.764 7.764 7.618 0.146 RESID 52 (M): N 118.785 118.785 117.475 1.310 RESID 52 (M): HA 3.979 3.979 4.521 -0.542 RESID 52 (M): C 174.346 174.346 176.019 -1.673 RESID 52 (M): CA 62.384 62.384 61.565 0.819 RESID 52 (M): CB 32.805 32.805 30.834 1.971 RESID 52 (M): H 8.100 8.100 8.447 -0.347 RESID 53 (P): HA 4.299 4.299 4.229 0.070 RESID 53 (P): C 179.242 179.242 179.436 -0.194 RESID 53 (P): CA 65.708 65.708 66.302 -0.594 RESID 53 (P): CB 31.570 31.570 31.342 0.228 RESID 54 (F): N 116.067 116.067 117.157 -1.090 RESID 54 (F): HA 4.372 4.372 4.218 0.154 RESID 54 (F): C 178.283 178.283 178.377 -0.094 RESID 54 (F): CA 61.249 61.249 62.467 -1.218 RESID 54 (F): CB 38.366 38.366 38.428 -0.062 RESID 54 (F): H 7.251 7.251 7.729 -0.478 RESID 55 (I): N 122.051 122.051 120.476 1.575 RESID 55 (I): HA 3.746 3.746 3.939 -0.193 RESID 55 (I): C 179.005 179.005 178.060 0.945 RESID 55 (I): CA 66.678 66.678 66.235 0.443 RESID 55 (I): CB 37.449 37.449 37.858 -0.409 RESID 55 (I): H 7.935 7.935 8.789 -0.854 RESID 56 (E): N 120.941 120.941 120.612 0.329 RESID 56 (E): HA 4.578 4.578 4.119 0.459 RESID 56 (E): C 177.034 177.034 178.425 -1.391 RESID 56 (E): CA 59.607 59.607 60.485 -0.878 RESID 56 (E): CB 29.640 29.640 29.741 -0.101 RESID 56 (E): H 8.657 8.657 8.869 -0.212 RESID 57 (K): N 114.712 114.712 119.207 -4.495 RESID 57 (K): HA 4.165 4.165 4.108 0.057 RESID 57 (K): C 177.831 177.831 178.829 -0.998 RESID 57 (K): CA 59.905 59.905 59.313 0.592 RESID 57 (K): CB 33.873 33.873 32.503 1.370 RESID 57 (K): H 7.719 7.719 8.042 -0.323 RESID 58 (D): N 114.953 114.953 115.930 -0.977 RESID 58 (D): HA 4.843 4.843 4.806 0.037 RESID 58 (D): C 176.515 176.515 178.120 -1.605 RESID 58 (D): CA 56.125 56.125 56.164 -0.039 RESID 58 (D): CB 42.087 42.087 42.653 -0.566 RESID 58 (D): H 8.783 8.783 8.380 0.403 RESID 59 (I): N 115.807 115.807 120.979 -5.172 RESID 59 (I): HA 4.268 4.268 4.213 0.055 RESID 59 (I): C 176.369 176.369 176.644 -0.275 RESID 59 (I): CA 63.757 63.757 63.688 0.069 RESID 59 (I): CB 40.396 40.396 39.269 1.127 RESID 59 (I): H 7.455 7.455 7.993 -0.538 RESID 60 (W): N 120.937 120.937 122.622 -1.685 RESID 60 (W): HA 4.727 4.727 4.263 0.464 RESID 60 (W): C 177.428 177.428 178.426 -0.998 RESID 60 (W): CA 60.644 60.644 60.938 -0.294 RESID 60 (W): CB 30.907 30.907 30.420 0.487 RESID 60 (W): H 9.012 9.012 8.609 0.403 RESID 61 (L): N 113.624 113.624 117.031 -3.407 RESID 61 (L): HA 3.572 3.572 3.825 -0.253 RESID 61 (L): C 179.473 179.473 178.453 1.020 RESID 61 (L): CA 57.569 57.569 57.622 -0.053 RESID 61 (L): CB 41.040 41.040 41.290 -0.250 RESID 61 (L): H 9.210 9.210 8.751 0.460 RESID 62 (K): N 112.991 112.991 116.656 -3.665 RESID 62 (K): HA 3.889 3.889 4.038 -0.149 RESID 62 (K): C 178.111 178.111 177.952 0.159 RESID 62 (K): CA 56.667 56.667 57.970 -1.303 RESID 62 (K): CB 31.651 31.651 32.302 -0.651 RESID 62 (K): H 6.216 6.216 7.295 -1.079 RESID 63 (H): N 114.656 114.656 115.550 -0.894 RESID 63 (H): HA 4.943 4.943 4.568 0.375 RESID 63 (H): C 177.057 177.057 174.753 2.304 RESID 63 (H): CA 56.133 56.133 55.526 0.606 RESID 63 (H): CB 33.235 33.235 30.525 2.710 RESID 63 (H): H 7.067 7.067 7.647 -0.580 RESID 64 (K): N 119.155 119.155 118.564 0.591 RESID 64 (K): HA 3.513 3.513 3.639 -0.126 RESID 64 (K): C 177.074 177.074 176.552 0.522 RESID 64 (K): CA 59.166 59.166 58.822 0.344 RESID 64 (K): CB 28.740 28.740 31.005 -2.265 RESID 64 (K): H 8.114 8.114 7.679 0.435 RESID 65 (D): N 117.882 117.882 117.412 0.470 RESID 65 (D): HA 4.714 4.714 4.441 0.273 RESID 65 (D): C 175.195 175.195 177.858 -2.663 RESID 65 (D): CA 54.204 54.204 55.430 -1.226 RESID 65 (D): CB 40.564 40.564 41.662 -1.098 RESID 65 (D): H 7.963 7.963 7.918 0.045 RESID 66 (N): N 122.091 122.091 118.021 4.070 RESID 66 (N): HA 4.659 4.659 4.310 0.349 RESID 66 (N): C 176.046 176.046 174.673 1.373 RESID 66 (N): CA 52.799 52.799 55.667 -2.868 RESID 66 (N): CB 39.054 39.054 37.541 1.513 RESID 66 (N): H 8.184 8.184 8.650 -0.466 RESID 67 (A): N 128.893 128.893 118.773 10.120 RESID 67 (A): HA 4.295 4.295 4.206 0.089 RESID 67 (A): C 177.886 177.886 175.562 2.324 RESID 67 (A): CA 54.049 54.049 52.525 1.524 RESID 67 (A): CB 18.549 18.549 19.865 -1.316 RESID 67 (A): H 8.806 8.806 8.417 0.389 RESID 68 (D): N 116.612 116.612 118.116 -1.504 RESID 68 (D): HA 4.823 4.823 4.935 -0.112 RESID 68 (D): C 173.310 173.310 174.541 -1.231 RESID 68 (D): CA 54.202 54.202 53.895 0.307 RESID 68 (D): CB 40.892 40.892 42.981 -2.089 RESID 68 (D): H 8.759 8.759 8.079 0.680 RESID 69 (F): N 119.640 119.640 121.770 -2.130 RESID 69 (F): HA 5.741 5.741 5.222 0.519 RESID 69 (F): C 173.860 173.860 173.202 0.658 RESID 69 (F): CA 56.192 56.192 56.483 -0.291 RESID 69 (F): CB 43.496 43.496 42.709 0.787 RESID 69 (F): H 7.912 7.912 7.676 0.236 RESID 70 (A): N 130.226 130.226 129.297 0.929 RESID 70 (A): HA 4.321 4.321 4.815 -0.494 RESID 70 (A): C 171.945 171.945 174.490 -2.545 RESID 70 (A): CA 51.573 51.573 50.512 1.061 RESID 70 (A): CB 23.273 23.273 22.420 0.853 RESID 70 (A): H 8.298 8.298 8.525 -0.227 RESID 71 (L): N 122.090 122.090 125.449 -3.359 RESID 71 (L): HA 5.120 5.120 5.206 -0.086 RESID 71 (L): C 174.836 174.836 175.182 -0.346 RESID 71 (L): CA 53.348 53.348 54.056 -0.708 RESID 71 (L): CB 46.617 46.617 44.878 1.739 RESID 71 (L): H 7.217 7.217 8.671 -1.454 RESID 72 (I): N 123.189 123.189 125.420 -2.231 RESID 72 (I): HA 4.336 4.336 4.634 -0.298 RESID 72 (I): C 175.377 175.377 174.703 0.674 RESID 72 (I): CA 60.236 60.236 59.954 0.282 RESID 72 (I): CB 42.355 42.355 42.306 0.049 RESID 72 (I): H 8.211 8.211 8.846 -0.635 RESID 73 (G): N 114.189 114.189 113.981 0.208 RESID 73 (G): C 172.626 172.626 172.643 -0.017 RESID 73 (G): CA 44.213 44.213 43.542 0.671 RESID 73 (G): H 9.202 9.202 8.627 0.575 RESID 74 (I): N 126.577 126.577 125.212 1.365 RESID 74 (I): HA 3.873 3.873 4.735 -0.862 RESID 74 (I): C 174.792 174.792 174.206 0.586 RESID 74 (I): CA 61.660 61.660 60.172 1.488 RESID 74 (I): CB 37.394 37.394 40.613 -3.219 RESID 74 (I): H 9.279 9.279 9.201 0.078 RESID 75 (D): N 129.040 129.040 127.317 1.723 RESID 75 (D): HA 5.213 5.213 5.191 0.022 RESID 75 (D): C 175.696 175.696 176.787 -1.091 RESID 75 (D): CA 52.425 52.425 52.984 -0.559 RESID 75 (D): CB 41.673 41.673 43.789 -2.116 RESID 75 (D): H 8.592 8.592 8.565 0.027 RESID 76 (R): N 128.762 128.762 125.792 2.970 RESID 76 (R): HA 4.346 4.346 3.885 0.461 RESID 76 (R): C 174.562 174.562 175.473 -0.911 RESID 76 (R): CA 58.885 58.885 58.678 0.207 RESID 76 (R): CB 32.732 32.732 30.586 2.146 RESID 76 (R): H 8.842 8.842 8.289 0.553 RESID 77 (D): N 128.451 128.451 111.130 17.321 RESID 77 (D): HA 4.473 4.473 4.969 -0.496 RESID 77 (D): C 173.969 173.969 176.638 -2.669 RESID 77 (D): CA 56.139 56.139 54.216 1.923 RESID 77 (D): CB 42.541 42.541 42.785 -0.244 RESID 77 (D): H 8.256 8.256 8.567 -0.311 RESID 78 (E): N 114.796 114.796 121.906 -7.110 RESID 78 (E): HA 5.060 5.060 4.647 0.413 RESID 78 (E): C 174.225 174.225 175.265 -1.040 RESID 78 (E): CA 54.220 54.220 55.004 -0.784 RESID 78 (E): CB 32.842 32.842 29.663 3.179 RESID 78 (E): H 8.010 8.010 8.704 -0.694 RESID 79 (P): HA 4.579 4.579 4.477 0.102 RESID 79 (P): C 177.508 177.508 177.503 0.005 RESID 79 (P): CA 62.067 62.067 62.380 -0.312 RESID 79 (P): CB 33.096 33.096 32.740 0.356 RESID 80 (L): N 122.209 122.209 121.434 0.775 RESID 80 (L): HA 3.927 3.927 4.047 -0.120 RESID 80 (L): C 177.847 177.847 178.416 -0.569 RESID 80 (L): CA 59.188 59.188 59.221 -0.033 RESID 80 (L): CB 42.001 42.001 40.884 1.117 RESID 80 (L): H 8.943 8.943 8.480 0.463 RESID 81 (E): N 115.361 115.361 117.217 -1.856 RESID 81 (E): HA 3.999 3.999 4.088 -0.089 RESID 81 (E): C 180.044 180.044 178.764 1.280 RESID 81 (E): CA 60.552 60.552 59.467 1.085 RESID 81 (E): CB 28.723 28.723 28.250 0.473 RESID 81 (E): H 9.534 9.534 9.031 0.503 RESID 82 (K): N 118.582 118.582 120.091 -1.509 RESID 82 (K): HA 4.183 4.183 4.063 0.120 RESID 82 (K): C 179.226 179.226 178.746 0.480 RESID 82 (K): CA 58.248 58.248 58.547 -0.299 RESID 82 (K): CB 32.912 32.912 31.449 1.463 RESID 82 (K): H 7.332 7.332 8.085 -0.753 RESID 83 (V): N 122.971 122.971 119.894 3.077 RESID 83 (V): HA 3.554 3.554 3.715 -0.161 RESID 83 (V): C 178.331 178.331 178.398 -0.067 RESID 83 (V): CA 67.063 67.063 66.519 0.544 RESID 83 (V): CB 31.497 31.497 31.662 -0.165 RESID 83 (V): H 7.743 7.743 7.787 -0.044 RESID 84 (L): N 119.209 119.209 120.508 -1.299 RESID 84 (L): HA 4.030 4.030 3.946 0.084 RESID 84 (L): C 180.647 180.647 178.605 2.042 RESID 84 (L): CA 57.975 57.975 58.256 -0.281 RESID 84 (L): CB 42.010 42.010 40.955 1.055 RESID 84 (L): H 8.706 8.706 8.225 0.481 RESID 85 (A): N 120.801 120.801 121.680 -0.879 RESID 85 (A): HA 4.198 4.198 4.022 0.176 RESID 85 (A): C 180.253 180.253 178.910 1.343 RESID 85 (A): CA 54.947 54.947 54.975 -0.028 RESID 85 (A): CB 17.973 17.973 18.335 -0.362 RESID 85 (A): H 7.440 7.440 8.261 -0.821 RESID 86 (F): N 123.035 123.035 119.800 3.235 RESID 86 (F): HA 4.905 4.905 4.097 0.808 RESID 86 (F): C 179.015 179.015 176.609 2.406 RESID 86 (F): CA 56.648 56.648 60.971 -4.323 RESID 86 (F): CB 39.249 39.249 39.407 -0.158 RESID 86 (F): H 8.040 8.040 8.064 -0.024 RESID 87 (A): N 123.932 123.932 122.160 1.772 RESID 87 (A): HA 3.480 3.480 3.777 -0.297 RESID 87 (A): C 179.800 179.800 179.099 0.701 RESID 87 (A): CA 55.183 55.183 54.852 0.330 RESID 87 (A): CB 17.602 17.602 18.586 -0.984 RESID 87 (A): H 8.453 8.453 8.624 -0.171 RESID 88 (K): N 116.535 116.535 115.728 0.807 RESID 88 (K): HA 4.030 4.030 3.974 0.056 RESID 88 (K): C 179.562 179.562 178.393 1.169 RESID 88 (K): CA 59.063 59.063 58.576 0.487 RESID 88 (K): CB 32.466 32.466 32.028 0.438 RESID 88 (K): H 7.664 7.664 7.930 -0.266 RESID 89 (S): N 113.619 113.619 115.591 -1.972 RESID 89 (S): HA 4.271 4.271 4.391 -0.120 RESID 89 (S): C 177.004 177.004 175.663 1.341 RESID 89 (S): CA 61.139 61.139 60.573 0.566 RESID 89 (S): CB 63.327 63.327 63.442 -0.115 RESID 89 (S): H 8.417 8.417 7.804 0.613 RESID 90 (T): N 109.601 109.601 110.908 -1.307 RESID 90 (T): HA 4.287 4.287 4.325 -0.038 RESID 90 (T): C 176.074 176.074 175.648 0.426 RESID 90 (T): CA 62.926 62.926 61.657 1.269 RESID 90 (T): CB 70.563 70.563 69.104 1.459 RESID 90 (T): H 7.710 7.710 7.361 0.349 RESID 91 (G): N 110.243 110.243 110.581 -0.338 RESID 91 (G): C 174.815 174.815 173.665 1.150 RESID 91 (G): CA 46.042 46.042 44.976 1.066 RESID 91 (G): H 7.609 7.609 7.794 -0.185 RESID 92 (V): N 112.099 112.099 122.257 -10.158 RESID 92 (V): HA 4.309 4.309 3.567 0.742 RESID 92 (V): C 178.372 178.372 175.651 2.721 RESID 92 (V): CA 60.696 60.696 63.108 -2.412 RESID 92 (V): CB 32.337 32.337 29.968 2.369 RESID 92 (V): H 7.046 7.046 7.954 -0.908 RESID 93 (T): N 114.289 114.289 114.452 -0.163 RESID 93 (T): HA 4.457 4.457 4.192 0.265 RESID 93 (T): C 175.115 175.115 173.850 1.265 RESID 93 (T): CA 61.280 61.280 62.719 -1.439 RESID 93 (T): CB 70.314 70.314 69.801 0.513 RESID 93 (T): H 10.844 10.844 9.133 1.711 RESID 94 (Y): N 122.050 122.050 120.439 1.611 RESID 94 (Y): HA 3.740 3.740 4.168 -0.428 RESID 94 (Y): C 171.563 171.563 173.323 -1.760 RESID 94 (Y): CA 53.080 53.080 53.102 -0.021 RESID 94 (Y): CB 34.195 34.195 36.142 -1.947 RESID 94 (Y): H 6.391 6.391 6.904 -0.513 RESID 95 (P): HA 4.105 4.105 4.288 -0.183 RESID 95 (P): C 175.152 175.152 175.580 -0.428 RESID 95 (P): CA 63.799 63.799 62.831 0.968 RESID 95 (P): CB 32.919 32.919 32.207 0.712 RESID 96 (L): N 122.325 122.325 123.675 -1.350 RESID 96 (L): HA 5.143 5.143 5.259 -0.116 RESID 96 (L): C 176.072 176.072 176.878 -0.806 RESID 96 (L): CA 52.794 52.794 53.366 -0.572 RESID 96 (L): CB 45.567 45.567 44.673 0.894 RESID 96 (L): H 8.256 8.256 7.746 0.510 RESID 97 (G): N 107.295 107.295 109.255 -1.960 RESID 97 (G): C 171.546 171.546 172.888 -1.342 RESID 97 (G): CA 44.069 44.069 43.624 0.445 RESID 97 (G): H 9.177 9.177 9.241 -0.064 RESID 98 (L): N 118.550 118.550 121.678 -3.128 RESID 98 (L): HA 4.872 4.872 4.531 0.341 RESID 98 (L): C 176.132 176.132 175.515 0.617 RESID 98 (L): CA 54.460 54.460 53.530 0.930 RESID 98 (L): CB 43.567 43.567 41.042 2.525 RESID 98 (L): H 8.106 8.106 8.472 -0.366 RESID 99 (D): N 118.061 118.061 124.431 -6.370 RESID 99 (D): HA 5.403 5.403 4.972 0.431 RESID 99 (D): C 175.069 175.069 174.369 0.700 RESID 99 (D): CA 51.057 51.057 50.566 0.491 RESID 99 (D): CB 42.069 42.069 42.650 -0.581 RESID 99 (D): H 8.481 8.481 8.316 0.165 RESID 100 (P): HA 4.564 4.564 4.630 -0.066 RESID 100 (P): C 179.600 179.600 177.267 2.333 RESID 100 (P): CA 64.020 64.020 63.195 0.825 RESID 100 (P): CB 31.455 31.455 30.422 1.033 RESID 101 (G): N 114.780 114.780 112.209 2.571 RESID 101 (G): C 173.600 173.600 173.946 -0.346 RESID 101 (G): CA 46.175 46.175 44.838 1.337 RESID 101 (G): H 9.045 9.045 8.076 0.969 RESID 102 (A): N 117.089 117.089 121.879 -4.790 RESID 102 (A): HA 4.376 4.376 4.229 0.147 RESID 102 (A): C 175.955 175.955 176.993 -1.038 RESID 102 (A): CA 52.693 52.693 52.731 -0.038 RESID 102 (A): CB 18.256 18.256 17.291 0.965 RESID 102 (A): H 8.257 8.257 7.982 0.275 RESID 103 (D): N 118.691 118.691 119.186 -0.495 RESID 103 (D): HA 4.444 4.444 4.519 -0.075 RESID 103 (D): C 179.021 179.021 177.721 1.300 RESID 103 (D): CA 57.935 57.935 56.832 1.103 RESID 103 (D): CB 41.368 41.368 41.541 -0.173 RESID 103 (D): H 6.739 6.739 8.478 -1.739 RESID 104 (I): N 126.075 126.075 119.536 6.539 RESID 104 (I): HA 3.682 3.682 3.847 -0.165 RESID 104 (I): C 179.321 179.321 177.322 1.999 RESID 104 (I): CA 66.522 66.522 62.861 3.661 RESID 104 (I): CB 36.754 36.754 37.036 -0.282 RESID 104 (I): H 11.476 11.476 8.383 3.093 RESID 105 (F): N 124.513 124.513 119.571 4.942 RESID 105 (F): HA 3.646 3.646 3.820 -0.174 RESID 105 (F): C 177.818 177.818 176.522 1.296 RESID 105 (F): CA 62.948 62.948 61.276 1.672 RESID 105 (F): CB 38.350 38.350 39.320 -0.970 RESID 105 (F): H 9.473 9.473 9.046 0.427 RESID 106 (A): N 115.835 115.835 119.694 -3.859 RESID 106 (A): HA 4.927 4.927 4.636 0.291 RESID 106 (A): C 179.271 179.271 178.524 0.747 RESID 106 (A): CA 52.672 52.672 53.593 -0.921 RESID 106 (A): CB 19.093 19.093 18.516 0.577 RESID 106 (A): H 8.418 8.418 7.537 0.881 RESID 107 (K): N 116.823 116.823 116.511 0.312 RESID 107 (K): HA 4.145 4.145 4.060 0.085 RESID 107 (K): C 176.006 176.006 176.614 -0.608 RESID 107 (K): CA 57.980 57.980 57.973 0.007 RESID 107 (K): CB 33.041 33.041 32.515 0.526 RESID 107 (K): H 8.106 8.106 7.577 0.529 RESID 108 (Y): N 114.793 114.793 114.843 -0.050 RESID 108 (Y): HA 4.311 4.311 4.483 -0.172 RESID 108 (Y): C 176.010 176.010 174.082 1.928 RESID 108 (Y): CA 59.270 59.270 59.015 0.255 RESID 108 (Y): CB 40.965 40.965 41.215 -0.250 RESID 108 (Y): H 7.811 7.811 7.395 0.416 RESID 109 (A): N 125.709 125.709 119.087 6.622 RESID 109 (A): HA 4.760 4.760 4.592 0.168 RESID 109 (A): C 174.711 174.711 174.545 0.166 RESID 109 (A): CA 50.276 50.276 50.090 0.186 RESID 109 (A): CB 21.924 21.924 21.519 0.405 RESID 109 (A): H 8.595 8.595 7.954 0.641 RESID 110 (L): N 117.834 117.834 119.355 -1.521 RESID 110 (L): HA 4.137 4.137 4.363 -0.226 RESID 110 (L): C 179.153 179.153 178.411 0.742 RESID 110 (L): CA 55.164 55.164 55.149 0.015 RESID 110 (L): CB 42.292 42.292 42.269 0.023 RESID 110 (L): H 7.814 7.814 8.332 -0.518 RESID 111 (R): N 119.787 119.787 122.091 -2.304 RESID 111 (R): HA 3.916 3.916 4.368 -0.452 RESID 111 (R): C 176.962 176.962 177.261 -0.299 RESID 111 (R): CA 60.538 60.538 59.777 0.761 RESID 111 (R): CB 30.424 30.424 29.999 0.425 RESID 111 (R): H 8.655 8.655 8.934 -0.279 RESID 112 (D): N 113.338 113.338 117.394 -4.056 RESID 112 (D): HA 4.662 4.662 4.720 -0.058 RESID 112 (D): C 176.387 176.387 175.451 0.936 RESID 112 (D): CA 52.833 52.833 53.880 -1.047 RESID 112 (D): CB 40.135 40.135 39.765 0.370 RESID 112 (D): H 8.205 8.205 8.530 -0.325 RESID 113 (A): N 122.885 122.885 122.408 0.477 RESID 113 (A): HA 4.347 4.347 5.057 -0.710 RESID 113 (A): C 177.740 177.740 176.908 0.832 RESID 113 (A): CA 51.983 51.983 51.439 0.544 RESID 113 (A): CB 20.558 20.558 19.648 0.909 RESID 113 (A): H 7.919 7.919 7.714 0.205 RESID 114 (G): CA 45.480 45.480 45.631 -0.151 RESID 115 (I): N 122.165 122.165 118.892 3.273 RESID 115 (I): HA 4.119 4.119 4.358 -0.239 RESID 115 (I): CA 60.788 60.788 62.058 -1.270 RESID 115 (I): CB 39.651 39.651 39.211 0.440 RESID 115 (I): H 8.253 8.253 8.171 0.082 RESID 116 (T): N 110.198 110.198 117.513 -7.315 RESID 116 (T): HA 4.101 4.101 4.427 -0.326 RESID 116 (T): CA 62.947 62.947 63.407 -0.460 RESID 116 (T): CB 69.031 69.031 67.320 1.711 RESID 116 (T): H 7.033 7.033 8.063 -1.030 RESID 117 (R): N 130.624 130.624 122.973 7.651 RESID 117 (R): HA 4.997 4.997 5.030 -0.033 RESID 117 (R): C 173.296 173.296 173.809 -0.513 RESID 117 (R): CA 56.468 56.468 55.578 0.890 RESID 117 (R): CB 31.949 31.949 33.370 -1.421 RESID 117 (R): H 8.250 8.250 8.011 0.239 RESID 118 (N): N 118.226 118.226 119.601 -1.375 RESID 118 (N): HA 6.127 6.127 5.527 0.600 RESID 118 (N): C 173.805 173.805 173.719 0.086 RESID 118 (N): CA 51.759 51.759 52.965 -1.206 RESID 118 (N): CB 41.892 41.892 42.943 -1.051 RESID 118 (N): H 7.730 7.730 8.506 -0.776 RESID 119 (V): N 120.477 120.477 123.807 -3.330 RESID 119 (V): HA 4.766 4.766 4.435 0.331 RESID 119 (V): C 173.809 173.809 174.400 -0.591 RESID 119 (V): CA 60.808 60.808 61.806 -0.998 RESID 119 (V): CB 35.887 35.887 32.769 3.118 RESID 119 (V): H 9.269 9.269 9.331 -0.062 RESID 120 (L): N 128.017 128.017 130.682 -2.665 RESID 120 (L): HA 5.350 5.350 4.958 0.392 RESID 120 (L): C 174.606 174.606 174.943 -0.337 RESID 120 (L): CA 53.563 53.563 53.843 -0.280 RESID 120 (L): CB 46.211 46.211 43.651 2.560 RESID 120 (L): H 8.829 8.829 8.338 0.491 RESID 121 (I): N 131.629 131.629 127.680 3.949 RESID 121 (I): HA 4.799 4.799 4.787 0.012 RESID 121 (I): C 174.731 174.731 175.675 -0.944 RESID 121 (I): CA 60.450 60.450 60.666 -0.216 RESID 121 (I): CB 41.651 41.651 39.159 2.492 RESID 121 (I): H 9.659 9.659 9.266 0.393 RESID 122 (D): N 124.197 124.197 127.188 -2.991 RESID 122 (D): HA 4.513 4.513 4.900 -0.387 RESID 122 (D): C 177.586 177.586 176.377 1.209 RESID 122 (D): CA 52.442 52.442 52.563 -0.121 RESID 122 (D): CB 41.476 41.476 43.669 -2.193 RESID 122 (D): H 9.128 9.128 8.814 0.314 RESID 123 (R): N 113.396 113.396 118.988 -5.592 RESID 123 (R): HA 4.186 4.186 4.160 0.026 RESID 123 (R): C 178.717 178.717 177.794 0.923 RESID 123 (R): CA 58.243 58.243 59.086 -0.843 RESID 123 (R): CB 30.783 30.783 30.361 0.422 RESID 123 (R): H 7.870 7.870 8.782 -0.912 RESID 124 (E): N 117.427 117.427 115.873 1.554 RESID 124 (E): HA 4.310 4.310 4.161 0.149 RESID 124 (E): C 176.034 176.034 177.064 -1.030 RESID 124 (E): CA 56.164 56.164 57.162 -0.998 RESID 124 (E): CB 30.541 30.541 30.362 0.179 RESID 124 (E): H 8.155 8.155 8.419 -0.264 RESID 125 (G): N 105.681 105.681 105.810 -0.129 RESID 125 (G): C 174.204 174.204 173.465 0.739 RESID 125 (G): CA 45.160 45.160 44.886 0.274 RESID 125 (G): H 8.094 8.094 7.959 0.135 RESID 126 (K): N 122.326 122.326 120.525 1.801 RESID 126 (K): HA 4.647 4.647 5.082 -0.435 RESID 126 (K): C 176.390 176.390 175.781 0.609 RESID 126 (K): CA 55.393 55.393 54.593 0.800 RESID 126 (K): CB 33.569 33.569 35.205 -1.636 RESID 126 (K): H 8.502 8.502 8.832 -0.330 RESID 127 (I): N 121.946 121.946 124.140 -2.194 RESID 127 (I): HA 4.048 4.048 4.478 -0.430 RESID 127 (I): C 177.735 177.735 176.474 1.261 RESID 127 (I): CA 63.200 63.200 62.426 0.774 RESID 127 (I): CB 38.106 38.106 37.416 0.690 RESID 127 (I): H 8.739 8.739 9.161 -0.422 RESID 128 (V): N 122.026 122.026 124.625 -2.599 RESID 128 (V): HA 4.695 4.695 4.251 0.444 RESID 128 (V): C 175.968 175.968 175.366 0.602 RESID 128 (V): CA 61.535 61.535 62.650 -1.115 RESID 128 (V): CB 33.996 33.996 32.585 1.411 RESID 128 (V): H 9.397 9.397 8.660 0.737 RESID 129 (K): N 121.635 121.635 121.432 0.203 RESID 129 (K): HA 4.359 4.359 4.561 -0.202 RESID 129 (K): C 172.896 172.896 174.273 -1.377 RESID 129 (K): CA 57.322 57.322 54.470 2.852 RESID 129 (K): CB 36.802 36.802 33.534 3.268 RESID 129 (K): H 7.708 7.708 7.428 0.280 RESID 130 (L): N 126.219 126.219 127.898 -1.679 RESID 130 (L): HA 5.140 5.140 5.049 0.091 RESID 130 (L): C 176.956 176.956 176.970 -0.014 RESID 130 (L): CA 53.572 53.572 54.259 -0.687 RESID 130 (L): CB 44.700 44.700 42.877 1.823 RESID 130 (L): H 8.301 8.301 8.615 -0.314 RESID 131 (T): N 113.484 113.484 119.838 -6.354 RESID 131 (T): HA 5.136 5.136 4.941 0.196 RESID 131 (T): C 175.492 175.492 173.582 1.910 RESID 131 (T): CA 61.033 61.033 59.897 1.136 RESID 131 (T): CB 70.922 70.922 71.604 -0.682 RESID 131 (T): H 9.298 9.298 8.328 0.970 RESID 132 (R): HA 5.150 5.150 4.644 0.506 RESID 132 (R): CA 55.585 55.585 54.631 0.954 RESID 132 (R): CB 33.035 33.035 30.347 2.688 RESID 133 (L): N 118.967 118.967 119.766 -0.799 RESID 133 (L): HA 4.302 4.302 3.927 0.375 RESID 133 (L): CA 56.200 56.200 55.671 0.529 RESID 133 (L): CB 41.616 41.616 38.942 2.674 RESID 133 (L): H 8.167 8.167 8.283 -0.116 RESID 134 (Y): N 124.816 124.816 117.392 7.424 RESID 134 (Y): HA 4.963 4.963 3.918 1.045 RESID 134 (Y): CA 57.154 57.154 60.974 -3.820 RESID 134 (Y): CB 38.948 38.948 37.468 1.480 RESID 134 (Y): H 7.805 7.805 8.426 -0.621 RESID 135 (N): HA 4.415 4.415 4.216 0.199 RESID 135 (N): CA 51.995 51.995 53.406 -1.411 RESID 135 (N): CB 40.521 40.521 38.481 2.040 RESID 136 (E): HA 3.694 3.694 3.449 0.245 RESID 136 (E): C 178.797 178.797 178.102 0.695 RESID 136 (E): CA 61.052 61.052 59.713 1.339 RESID 136 (E): CB 29.353 29.353 29.352 0.001 RESID 137 (E): N 120.717 120.717 118.887 1.830 RESID 137 (E): HA 4.176 4.176 4.011 0.165 RESID 137 (E): C 179.707 179.707 178.814 0.893 RESID 137 (E): CA 59.800 59.800 59.209 0.591 RESID 137 (E): CB 29.284 29.284 28.581 0.703 RESID 137 (E): H 8.364 8.364 8.053 0.311 RESID 138 (E): N 122.448 122.448 119.950 2.498 RESID 138 (E): HA 4.190 4.190 4.070 0.120 RESID 138 (E): C 179.927 179.927 179.005 0.922 RESID 138 (E): CA 59.129 59.129 59.022 0.108 RESID 138 (E): CB 30.064 30.064 29.392 0.672 RESID 138 (E): H 8.448 8.448 7.997 0.451 RESID 139 (F): N 122.454 122.454 120.643 1.811 RESID 139 (F): HA 4.171 4.171 4.091 0.080 RESID 139 (F): C 177.370 177.370 176.598 0.772 RESID 139 (F): CA 62.690 62.690 61.322 1.368 RESID 139 (F): CB 39.579 39.579 38.863 0.716 RESID 139 (F): H 8.895 8.895 8.455 0.440 RESID 140 (A): N 120.155 120.155 121.791 -1.636 RESID 140 (A): HA 4.100 4.100 3.801 0.299 RESID 140 (A): C 181.270 181.270 179.615 1.655 RESID 140 (A): CA 55.203 55.203 55.475 -0.272 RESID 140 (A): CB 17.716 17.716 17.956 -0.240 RESID 140 (A): H 8.240 8.240 8.214 0.026 RESID 141 (S): N 114.095 114.095 114.605 -0.510 RESID 141 (S): HA 4.267 4.267 4.193 0.074 RESID 141 (S): C 176.895 176.895 176.542 0.353 RESID 141 (S): CA 61.291 61.291 61.879 -0.588 RESID 141 (S): CB 62.690 62.690 62.747 -0.057 RESID 141 (S): H 7.835 7.835 7.909 -0.074 RESID 142 (L): N 126.764 126.764 123.347 3.417 RESID 142 (L): HA 3.908 3.908 3.954 -0.046 RESID 142 (L): C 176.876 176.876 178.183 -1.307 RESID 142 (L): CA 58.757 58.757 58.120 0.637 RESID 142 (L): CB 41.653 41.653 41.943 -0.290 RESID 142 (L): H 7.833 7.833 7.946 -0.113 RESID 143 (V): N 119.066 119.066 118.588 0.478 RESID 143 (V): HA 3.174 3.174 3.340 -0.166 RESID 143 (V): C 178.479 178.479 177.763 0.716 RESID 143 (V): CA 66.864 66.864 66.862 0.002 RESID 143 (V): CB 32.350 32.350 31.291 1.059 RESID 143 (V): H 8.010 8.010 8.206 -0.196 RESID 144 (Q): N 118.170 118.170 118.823 -0.653 RESID 144 (Q): HA 4.028 4.028 3.867 0.161 RESID 144 (Q): C 178.335 178.335 178.122 0.213 RESID 144 (Q): CA 59.591 59.591 59.313 0.278 RESID 144 (Q): CB 32.906 32.906 28.376 4.530 RESID 144 (Q): H 7.935 7.935 7.715 0.220 RESID 145 (Q): N 119.839 119.839 119.618 0.221 RESID 145 (Q): HA 4.029 4.029 4.028 0.001 RESID 145 (Q): C 178.686 178.686 178.564 0.122 RESID 145 (Q): CA 59.270 59.270 59.010 0.260 RESID 145 (Q): CB 27.587 27.587 28.712 -1.125 RESID 145 (Q): H 7.986 7.986 8.075 -0.089 RESID 146 (I): N 119.900 119.900 120.524 -0.624 RESID 146 (I): HA 3.345 3.345 3.545 -0.200 RESID 146 (I): C 177.393 177.393 177.698 -0.305 RESID 146 (I): CA 66.902 66.902 65.874 1.028 RESID 146 (I): CB 38.281 38.281 37.662 0.619 RESID 146 (I): H 8.171 8.171 8.420 -0.249 RESID 147 (N): N 116.163 116.163 117.064 -0.901 RESID 147 (N): HA 4.196 4.196 4.185 0.011 RESID 147 (N): C 179.035 179.035 177.786 1.249 RESID 147 (N): CA 56.348 56.348 56.031 0.317 RESID 147 (N): CB 38.062 38.062 37.724 0.338 RESID 147 (N): H 7.896 7.896 8.076 -0.180 RESID 148 (E): N 118.645 118.645 120.593 -1.948 RESID 148 (E): HA 3.970 3.970 4.080 -0.110 RESID 148 (E): C 179.964 179.964 178.844 1.120 RESID 148 (E): CA 59.340 59.340 59.211 0.129 RESID 148 (E): CB 29.572 29.572 29.874 -0.302 RESID 148 (E): H 8.311 8.311 7.585 0.727 RESID 149 (M): N 119.218 119.218 118.332 0.886 RESID 149 (M): HA 4.140 4.140 4.311 -0.171 RESID 149 (M): C 179.419 179.419 178.144 1.275 RESID 149 (M): CA 59.040 59.040 58.262 0.778 RESID 149 (M): CB 35.293 35.293 32.266 3.027 RESID 149 (M): H 8.527 8.527 8.297 0.230 RESID 150 (L): N 118.078 118.078 115.641 2.437 RESID 150 (L): HA 4.245 4.245 4.163 0.082 RESID 150 (L): C 178.141 178.141 179.364 -1.223 RESID 150 (L): CA 55.824 55.824 57.380 -1.556 RESID 150 (L): CB 41.533 41.533 41.246 0.287 RESID 150 (L): H 7.917 7.917 7.988 -0.071 RESID 151 (K): N 120.096 120.096 117.908 2.188 RESID 151 (K): HA 4.181 4.181 4.383 -0.202 RESID 151 (K): C 177.029 177.029 176.993 0.036 RESID 151 (K): CA 57.490 57.490 56.096 1.394 RESID 151 (K): CB 32.921 32.921 33.732 -0.811 RESID 151 (K): H 7.466 7.466 8.041 -0.575 RESID 152 (E): N 120.188 120.188 119.743 0.445 RESID 152 (E): HA 4.264 4.264 3.915 0.349 RESID 152 (E): C 177.259 177.259 175.076 2.183 RESID 152 (E): CA 57.070 57.070 56.845 0.225 RESID 152 (E): CB 30.385 30.385 29.030 1.355 RESID 152 (E): H 7.820 7.820 9.026 -1.206 RESID 153 (G): N 109.046 109.046 110.636 -1.590 RESID 153 (G): C 174.204 174.204 174.270 -0.066 RESID 153 (G): CA 45.327 45.327 45.010 0.317 RESID 153 (G): H 8.278 8.278 8.397 -0.119 RESID 158 (H): HA 4.606 4.606 4.145 0.461 RESID 158 (H): C 174.423 174.423 173.274 1.149 RESID 158 (H): CA 56.235 56.235 58.529 -2.294 RESID 158 (H): CB 31.028 31.028 28.502 2.526 N HA C CA CB H RESID 4 (G): ----- ----- 0.492 1.542 ----- ----- RESID 5 (Y): -8.535 0.237 1.324 2.287 -0.043 -0.262 RESID 6 (I): -5.193 0.076 0.368 -0.323 -0.358 0.705 RESID 7 (V): -6.580 0.507 -0.669 -1.842 0.543 -0.626 RESID 8 (R): -7.117 -0.059 0.394 -0.110 2.040 -0.149 RESID 9 (I): -3.288 -0.500 0.231 -0.482 -0.194 -0.268 RESID 10 (G): -0.313 ----- 0.405 0.077 ----- -0.018 RESID 11 (E): -1.869 -0.156 0.914 0.548 0.252 -0.211 RESID 12 (M): -3.036 -0.093 0.577 -1.328 -2.877 -0.001 RESID 13 (A): 2.379 -0.301 0.273 0.376 -0.478 -0.117 RESID 14 (P): ----- -0.160 0.598 1.052 0.456 ----- RESID 15 (D): 3.948 0.133 0.638 -0.053 -1.663 -0.001 RESID 16 (F): 0.929 0.089 -0.288 -0.456 0.718 -0.084 RESID 17 (T): -0.504 0.139 -0.794 0.045 1.318 0.052 RESID 18 (I): 0.898 0.417 -1.825 -0.195 2.708 0.639 RESID 19 (T): -0.207 -0.221 -0.436 -0.354 0.064 0.346 RESID 20 (L): -1.977 0.400 1.661 0.038 -0.534 0.046 RESID 21 (T): -4.004 -0.190 -0.096 -0.400 -0.115 0.097 RESID 22 (D): -1.008 -0.059 1.320 -0.015 1.156 -0.288 RESID 23 (G): -0.310 ----- 0.950 -0.550 ----- 0.206 RESID 24 (K): 1.937 -0.317 -0.416 2.983 -0.554 -0.144 RESID 25 (Q): -3.534 0.680 1.181 -0.466 2.387 -0.308 RESID 26 (V): -2.949 0.042 0.137 1.119 0.656 0.268 RESID 27 (T): -1.913 0.421 1.094 -1.258 0.767 -0.311 RESID 28 (L): 5.603 -0.260 2.316 2.293 -1.583 -0.204 RESID 29 (S): 0.520 -0.137 0.627 -0.459 -1.529 1.626 RESID 30 (S): 1.349 0.251 -0.390 -0.164 0.036 0.235 RESID 31 (L): 0.872 0.003 -1.325 -1.230 -0.810 0.614 RESID 32 (R): 0.299 0.482 -0.015 -0.499 -1.017 -0.605 RESID 33 (G): 5.012 ----- -0.366 -1.230 ----- 0.618 RESID 34 (K): -0.068 -0.746 -1.544 0.422 -1.176 0.745 RESID 35 (V): 3.176 -0.333 0.100 0.949 1.636 0.072 RESID 36 (V): -2.035 0.261 0.071 -0.549 2.590 0.297 RESID 37 (M): -2.057 0.378 -0.285 -0.654 1.433 -0.225 RESID 38 (L): -4.090 0.001 0.364 -0.790 0.243 -0.037 RESID 39 (Q): 2.137 0.525 1.031 0.149 -1.757 0.001 RESID 40 (F): 2.655 -0.201 0.091 1.801 -0.349 -0.358 RESID 41 (T): 0.607 0.633 -1.282 0.561 -0.737 -0.348 RESID 42 (A): 1.264 -0.453 0.235 1.785 -0.223 -0.523 RESID 43 (S): -0.541 -0.840 -0.157 -0.766 0.054 0.976 RESID 44 (W): -0.177 -0.416 0.991 -0.855 0.682 -0.719 RESID 45 (C): 3.527 -0.044 0.504 -0.390 -0.165 -0.441 RESID 46 (G): ----- ----- ----- 0.492 ----- ----- RESID 47 (V): ----- -0.085 ----- 1.978 0.309 ----- RESID 48 (C): ----- -0.347 1.701 2.976 2.675 ----- RESID 49 (R): -3.677 -0.317 1.035 1.862 0.781 0.085 RESID 50 (K): -0.465 -0.253 0.548 0.353 -0.546 -0.355 RESID 51 (E): -3.617 -0.093 0.356 -1.884 0.144 0.146 RESID 52 (M): 1.310 -0.542 -1.673 0.819 1.971 -0.347 RESID 53 (P): ----- 0.070 -0.194 -0.594 0.228 ----- RESID 54 (F): -1.090 0.154 -0.094 -1.218 -0.062 -0.478 RESID 55 (I): 1.575 -0.193 0.945 0.443 -0.409 -0.854 RESID 56 (E): 0.329 0.459 -1.391 -0.878 -0.101 -0.212 RESID 57 (K): -4.495 0.057 -0.998 0.592 1.370 -0.323 RESID 58 (D): -0.977 0.037 -1.605 -0.039 -0.566 0.403 RESID 59 (I): -5.172 0.055 -0.275 0.069 1.127 -0.538 RESID 60 (W): -1.685 0.464 -0.998 -0.294 0.487 0.403 RESID 61 (L): -3.407 -0.253 1.020 -0.053 -0.250 0.460 RESID 62 (K): -3.665 -0.149 0.159 -1.303 -0.651 -1.079 RESID 63 (H): -0.894 0.375 2.304 0.606 2.710 -0.580 RESID 64 (K): 0.591 -0.126 0.522 0.344 -2.265 0.435 RESID 65 (D): 0.470 0.273 -2.663 -1.226 -1.098 0.045 RESID 66 (N): 4.070 0.349 1.373 -2.868 1.513 -0.466 RESID 67 (A): 10.120 0.089 2.324 1.524 -1.316 0.389 RESID 68 (D): -1.504 -0.112 -1.231 0.307 -2.089 0.680 RESID 69 (F): -2.130 0.519 0.658 -0.291 0.787 0.236 RESID 70 (A): 0.929 -0.494 -2.545 1.061 0.853 -0.227 RESID 71 (L): -3.359 -0.086 -0.346 -0.708 1.739 -1.454 RESID 72 (I): -2.231 -0.298 0.674 0.282 0.049 -0.635 RESID 73 (G): 0.208 ----- -0.017 0.671 ----- 0.575 RESID 74 (I): 1.365 -0.862 0.586 1.488 -3.219 0.078 RESID 75 (D): 1.723 0.022 -1.091 -0.559 -2.116 0.027 RESID 76 (R): 2.970 0.461 -0.911 0.207 2.146 0.553 RESID 77 (D): 17.321 -0.496 -2.669 1.923 -0.244 -0.311 RESID 78 (E): -7.110 0.413 -1.040 -0.784 3.179 -0.694 RESID 79 (P): ----- 0.102 0.005 -0.312 0.356 ----- RESID 80 (L): 0.775 -0.120 -0.569 -0.033 1.117 0.463 RESID 81 (E): -1.856 -0.089 1.280 1.085 0.473 0.503 RESID 82 (K): -1.509 0.120 0.480 -0.299 1.463 -0.753 RESID 83 (V): 3.077 -0.161 -0.067 0.544 -0.165 -0.044 RESID 84 (L): -1.299 0.084 2.042 -0.281 1.055 0.481 RESID 85 (A): -0.879 0.176 1.343 -0.028 -0.362 -0.821 RESID 86 (F): 3.235 0.808 2.406 -4.323 -0.158 -0.024 RESID 87 (A): 1.772 -0.297 0.701 0.330 -0.984 -0.171 RESID 88 (K): 0.807 0.056 1.169 0.487 0.438 -0.266 RESID 89 (S): -1.972 -0.120 1.341 0.566 -0.115 0.613 RESID 90 (T): -1.307 -0.038 0.426 1.269 1.459 0.349 RESID 91 (G): -0.338 ----- 1.150 1.066 ----- -0.185 RESID 92 (V): -10.158 0.742 2.721 -2.412 2.369 -0.908 RESID 93 (T): -0.163 0.265 1.265 -1.439 0.513 1.711 RESID 94 (Y): 1.611 -0.428 -1.760 -0.021 -1.947 -0.513 RESID 95 (P): ----- -0.183 -0.428 0.968 0.712 ----- RESID 96 (L): -1.350 -0.116 -0.806 -0.572 0.894 0.510 RESID 97 (G): -1.960 ----- -1.342 0.445 ----- -0.064 RESID 98 (L): -3.128 0.341 0.617 0.930 2.525 -0.366 RESID 99 (D): -6.370 0.431 0.700 0.491 -0.581 0.165 RESID 100 (P): ----- -0.066 2.333 0.825 1.033 ----- RESID 101 (G): 2.571 ----- -0.346 1.337 ----- 0.969 RESID 102 (A): -4.790 0.147 -1.038 -0.038 0.965 0.275 RESID 103 (D): -0.495 -0.075 1.300 1.103 -0.173 -1.739 RESID 104 (I): 6.539 -0.165 1.999 3.661 -0.282 3.093 RESID 105 (F): 4.942 -0.174 1.296 1.672 -0.970 0.427 RESID 106 (A): -3.859 0.291 0.747 -0.921 0.577 0.881 RESID 107 (K): 0.312 0.085 -0.608 0.007 0.526 0.529 RESID 108 (Y): -0.050 -0.172 1.928 0.255 -0.250 0.416 RESID 109 (A): 6.622 0.168 0.166 0.186 0.405 0.641 RESID 110 (L): -1.521 -0.226 0.742 0.015 0.023 -0.518 RESID 111 (R): -2.304 -0.452 -0.299 0.761 0.425 -0.279 RESID 112 (D): -4.056 -0.058 0.936 -1.047 0.370 -0.325 RESID 113 (A): 0.477 -0.710 0.832 0.544 0.909 0.205 RESID 114 (G): ----- ----- ----- -0.151 ----- ----- RESID 115 (I): 3.273 -0.239 ----- -1.270 0.440 0.082 RESID 116 (T): -7.315 -0.326 ----- -0.460 1.711 -1.030 RESID 117 (R): 7.651 -0.033 -0.513 0.890 -1.421 0.239 RESID 118 (N): -1.375 0.600 0.086 -1.206 -1.051 -0.776 RESID 119 (V): -3.330 0.331 -0.591 -0.998 3.118 -0.062 RESID 120 (L): -2.665 0.392 -0.337 -0.280 2.560 0.491 RESID 121 (I): 3.949 0.012 -0.944 -0.216 2.492 0.393 RESID 122 (D): -2.991 -0.387 1.209 -0.121 -2.193 0.314 RESID 123 (R): -5.592 0.026 0.923 -0.843 0.422 -0.912 RESID 124 (E): 1.554 0.149 -1.030 -0.998 0.179 -0.264 RESID 125 (G): -0.129 ----- 0.739 0.274 ----- 0.135 RESID 126 (K): 1.801 -0.435 0.609 0.800 -1.636 -0.330 RESID 127 (I): -2.194 -0.430 1.261 0.774 0.690 -0.422 RESID 128 (V): -2.599 0.444 0.602 -1.115 1.411 0.737 RESID 129 (K): 0.203 -0.202 -1.377 2.852 3.268 0.280 RESID 130 (L): -1.679 0.091 -0.014 -0.687 1.823 -0.314 RESID 131 (T): -6.354 0.196 1.910 1.136 -0.682 0.970 RESID 132 (R): ----- 0.506 ----- 0.954 2.688 ----- RESID 133 (L): -0.799 0.375 ----- 0.529 2.674 -0.116 RESID 134 (Y): 7.424 1.045 ----- -3.820 1.480 -0.621 RESID 135 (N): ----- 0.199 ----- -1.411 2.040 ----- RESID 136 (E): ----- 0.245 0.695 1.339 0.001 ----- RESID 137 (E): 1.830 0.165 0.893 0.591 0.703 0.311 RESID 138 (E): 2.498 0.120 0.922 0.108 0.672 0.451 RESID 139 (F): 1.811 0.080 0.772 1.368 0.716 0.440 RESID 140 (A): -1.636 0.299 1.655 -0.272 -0.240 0.026 RESID 141 (S): -0.510 0.074 0.353 -0.588 -0.057 -0.074 RESID 142 (L): 3.417 -0.046 -1.307 0.637 -0.290 -0.113 RESID 143 (V): 0.478 -0.166 0.716 0.002 1.059 -0.196 RESID 144 (Q): -0.653 0.161 0.213 0.278 4.530 0.220 RESID 145 (Q): 0.221 0.001 0.122 0.260 -1.125 -0.089 RESID 146 (I): -0.624 -0.200 -0.305 1.028 0.619 -0.249 RESID 147 (N): -0.901 0.011 1.249 0.317 0.338 -0.180 RESID 148 (E): -1.948 -0.110 1.120 0.129 -0.302 0.727 RESID 149 (M): 0.886 -0.171 1.275 0.778 3.027 0.230 RESID 150 (L): 2.437 0.082 -1.223 -1.556 0.287 -0.071 RESID 151 (K): 2.188 -0.202 0.036 1.394 -0.811 -0.575 RESID 152 (E): 0.445 0.349 2.183 0.225 1.355 -1.206 RESID 153 (G): -1.590 ----- -0.066 0.317 ----- -0.119 RESID 158 (H): ----- 0.461 1.149 -2.294 2.526 ----- DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 137 Average Difference: 0.337 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 164 Average Difference: -0.028 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 142 Average Difference: -0.275 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 152 Average Difference: -0.118 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 140 Average Difference: -0.409 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 137 Average Difference: -0.006 +/- 0.600 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.663 -0.733 RESID 3 (L): CA 58.669 58.669 55.835 2.834 RESID 3 (L): CB 42.010 42.010 43.133 -1.123 RESID 4 (G): C 173.604 173.604 173.352 0.252 RESID 4 (G): CA 46.072 46.072 45.348 0.724 RESID 5 (Y): N 116.195 116.195 120.499 -4.304 RESID 5 (Y): HA 4.769 4.769 4.457 0.312 RESID 5 (Y): C 177.898 177.898 176.411 1.487 RESID 5 (Y): CA 60.102 60.102 59.536 0.566 RESID 5 (Y): CB 39.615 39.615 38.946 0.670 RESID 5 (Y): H 7.849 7.849 7.957 -0.108 RESID 6 (I): N 115.338 115.338 119.359 -4.021 RESID 6 (I): HA 4.514 4.514 4.420 0.094 RESID 6 (I): C 175.977 175.977 175.740 0.237 RESID 6 (I): CA 61.623 61.623 61.430 0.193 RESID 6 (I): CB 38.270 38.270 38.964 -0.694 RESID 6 (I): H 8.687 8.687 8.457 0.230 RESID 7 (V): N 113.122 113.122 120.482 -7.360 RESID 7 (V): HA 4.730 4.730 4.435 0.295 RESID 7 (V): C 174.331 174.331 175.495 -1.164 RESID 7 (V): CA 58.867 58.867 61.402 -2.535 RESID 7 (V): CB 34.475 34.475 33.949 0.526 RESID 7 (V): H 6.845 6.845 7.689 -0.844 RESID 8 (R): N 117.597 117.597 123.264 -5.667 RESID 8 (R): HA 4.539 4.539 4.713 -0.174 RESID 8 (R): C 175.618 175.618 175.389 0.229 RESID 8 (R): CA 53.717 53.717 53.952 -0.235 RESID 8 (R): CB 34.126 34.126 33.272 0.854 RESID 8 (R): H 7.978 7.978 9.214 -1.236 RESID 9 (I): N 118.377 118.377 121.225 -2.848 RESID 9 (I): HA 3.465 3.465 3.909 -0.444 RESID 9 (I): C 177.771 177.771 177.433 0.338 RESID 9 (I): CA 62.350 62.350 62.757 -0.407 RESID 9 (I): CB 37.049 37.049 37.316 -0.267 RESID 9 (I): H 8.085 8.085 8.486 -0.401 RESID 10 (G): N 115.204 115.204 115.363 -0.159 RESID 10 (G): C 174.235 174.235 174.380 -0.145 RESID 10 (G): CA 44.763 44.763 44.708 0.055 RESID 10 (G): H 9.149 9.149 9.116 0.033 RESID 11 (E): N 119.157 119.157 122.058 -2.901 RESID 11 (E): HA 4.392 4.392 4.378 0.014 RESID 11 (E): C 176.729 176.729 175.887 0.842 RESID 11 (E): CA 55.108 55.108 55.914 -0.806 RESID 11 (E): CB 31.473 31.473 30.547 0.926 RESID 11 (E): H 7.631 7.631 7.700 -0.069 RESID 12 (M): N 119.646 119.646 121.262 -1.616 RESID 12 (M): HA 4.593 4.593 4.474 0.119 RESID 12 (M): C 177.162 177.162 176.604 0.558 RESID 12 (M): CA 54.475 54.475 55.647 -1.172 RESID 12 (M): CB 30.749 30.749 33.328 -2.579 RESID 12 (M): H 8.566 8.566 8.488 0.078 RESID 13 (A): N 129.735 129.735 127.849 1.886 RESID 13 (A): HA 4.293 4.293 4.625 -0.332 RESID 13 (A): C 175.992 175.992 175.766 0.226 RESID 13 (A): CA 50.676 50.676 50.356 0.320 RESID 13 (A): CB 18.125 18.125 18.401 -0.276 RESID 13 (A): H 8.626 8.626 8.861 -0.235 RESID 14 (P): HA 4.253 4.253 4.267 -0.014 RESID 14 (P): C 176.066 176.066 176.380 -0.314 RESID 14 (P): CA 63.478 63.478 62.894 0.584 RESID 14 (P): CB 32.987 32.987 31.473 1.514 RESID 15 (D): N 123.075 123.075 122.797 0.278 RESID 15 (D): HA 4.700 4.700 4.465 0.235 RESID 15 (D): C 176.067 176.067 175.656 0.411 RESID 15 (D): CA 53.628 53.628 55.236 -1.609 RESID 15 (D): CB 41.613 41.613 42.223 -0.610 RESID 15 (D): H 8.373 8.373 8.486 -0.113 RESID 16 (F): N 114.256 114.256 116.335 -2.079 RESID 16 (F): HA 4.869 4.869 4.909 -0.040 RESID 16 (F): C 173.028 173.028 173.333 -0.305 RESID 16 (F): CA 56.721 56.721 55.976 0.745 RESID 16 (F): CB 40.560 40.560 41.919 -1.359 RESID 16 (F): H 7.950 7.950 7.611 0.339 RESID 17 (T): N 116.459 116.459 117.255 -0.796 RESID 17 (T): HA 5.244 5.244 5.408 -0.164 RESID 17 (T): C 172.722 172.722 173.581 -0.859 RESID 17 (T): CA 62.061 62.061 62.065 -0.004 RESID 17 (T): CB 70.882 70.882 69.907 0.975 RESID 17 (T): H 8.596 8.596 8.532 0.064 RESID 18 (I): N 128.165 128.165 127.653 0.512 RESID 18 (I): HA 4.995 4.995 4.578 0.417 RESID 18 (I): C 172.309 172.309 174.024 -1.715 RESID 18 (I): CA 59.123 59.123 59.331 -0.208 RESID 18 (I): CB 43.984 43.984 41.560 2.424 RESID 18 (I): H 9.574 9.574 8.924 0.650 RESID 19 (T): N 124.473 124.473 124.181 0.292 RESID 19 (T): HA 4.821 4.821 5.192 -0.371 RESID 19 (T): C 174.104 174.104 174.522 -0.418 RESID 19 (T): CA 62.316 62.316 62.469 -0.153 RESID 19 (T): CB 69.287 69.287 69.472 -0.185 RESID 19 (T): H 9.081 9.081 8.610 0.471 RESID 20 (L): N 125.167 125.167 126.105 -0.938 RESID 20 (L): HA 5.082 5.082 4.857 0.225 RESID 20 (L): C 181.023 181.023 179.328 1.695 RESID 20 (L): CA 54.191 54.191 54.098 0.093 RESID 20 (L): CB 42.219 42.219 43.165 -0.946 RESID 20 (L): H 9.227 9.227 8.988 0.239 RESID 21 (T): N 109.887 109.887 114.303 -4.416 RESID 21 (T): HA 3.831 3.831 4.040 -0.209 RESID 21 (T): C 174.716 174.716 175.084 -0.368 RESID 21 (T): CA 64.992 64.992 65.692 -0.700 RESID 21 (T): CB 68.529 68.529 68.713 -0.185 RESID 21 (T): H 8.603 8.603 8.725 -0.122 RESID 22 (D): N 117.311 117.311 117.729 -0.418 RESID 22 (D): HA 4.594 4.594 4.635 -0.041 RESID 22 (D): C 177.771 177.771 176.680 1.091 RESID 22 (D): CA 53.173 53.173 53.154 0.019 RESID 22 (D): CB 40.449 40.449 39.479 0.970 RESID 22 (D): H 7.530 7.530 7.941 -0.411 RESID 23 (G): N 108.847 108.847 107.807 1.040 RESID 23 (G): C 174.806 174.806 174.147 0.659 RESID 23 (G): CA 45.028 45.028 45.672 -0.644 RESID 23 (G): H 8.203 8.203 7.907 0.296 RESID 24 (K): N 122.092 122.092 118.989 3.103 RESID 24 (K): HA 4.267 4.267 4.703 -0.436 RESID 24 (K): C 175.350 175.350 175.338 0.012 RESID 24 (K): CA 57.060 57.060 53.729 3.331 RESID 24 (K): CB 33.271 33.271 34.643 -1.372 RESID 24 (K): H 7.881 7.881 8.082 -0.201 RESID 25 (Q): N 119.585 119.585 119.710 -0.125 RESID 25 (Q): HA 5.561 5.561 5.269 0.292 RESID 25 (Q): C 176.631 176.631 175.483 1.148 RESID 25 (Q): CA 54.572 54.572 54.561 0.011 RESID 25 (Q): CB 31.621 31.621 30.764 0.857 RESID 25 (Q): H 8.365 8.365 8.495 -0.130 RESID 26 (V): N 123.115 123.115 121.760 1.355 RESID 26 (V): HA 4.466 4.466 4.641 -0.175 RESID 26 (V): C 174.390 174.390 174.331 0.059 RESID 26 (V): CA 61.142 61.142 59.700 1.442 RESID 26 (V): CB 35.962 35.962 33.614 2.348 RESID 26 (V): H 9.069 9.069 8.804 0.265 RESID 27 (T): N 122.509 122.509 119.820 2.689 RESID 27 (T): HA 5.437 5.437 5.154 0.283 RESID 27 (T): C 176.330 176.330 175.528 0.802 RESID 27 (T): CA 60.068 60.068 60.542 -0.474 RESID 27 (T): CB 70.655 70.655 71.630 -0.975 RESID 27 (T): H 8.256 8.256 8.254 0.002 RESID 28 (L): N 131.816 131.816 124.404 7.412 RESID 28 (L): HA 3.607 3.607 3.727 -0.120 RESID 28 (L): C 180.093 180.093 178.169 1.924 RESID 28 (L): CA 59.264 59.264 57.835 1.429 RESID 28 (L): CB 39.396 39.396 41.538 -2.142 RESID 28 (L): H 8.311 8.311 8.261 0.050 RESID 29 (S): N 114.727 114.727 113.315 1.412 RESID 29 (S): HA 4.003 4.003 4.175 -0.172 RESID 29 (S): C 177.762 177.762 176.648 1.114 RESID 29 (S): CA 60.896 60.896 61.110 -0.214 RESID 29 (S): CB 61.091 61.091 62.652 -1.561 RESID 29 (S): H 9.491 9.491 8.276 1.215 RESID 30 (S): N 119.100 119.100 116.515 2.585 RESID 30 (S): HA 4.476 4.476 4.294 0.182 RESID 30 (S): C 175.104 175.104 175.497 -0.393 RESID 30 (S): CA 60.661 60.661 60.195 0.466 RESID 30 (S): CB 63.174 63.174 62.805 0.369 RESID 30 (S): H 7.878 7.878 7.679 0.199 RESID 31 (L): N 121.415 121.415 120.809 0.606 RESID 31 (L): HA 4.258 4.258 4.380 -0.122 RESID 31 (L): C 175.710 175.710 176.573 -0.863 RESID 31 (L): CA 53.804 53.804 54.029 -0.225 RESID 31 (L): CB 41.285 41.285 41.931 -0.646 RESID 31 (L): H 8.026 8.026 7.230 0.796 RESID 32 (R): N 119.061 119.061 119.463 -0.402 RESID 32 (R): HA 4.411 4.411 4.063 0.348 RESID 32 (R): C 177.585 177.585 177.316 0.269 RESID 32 (R): CA 57.590 57.590 56.985 0.605 RESID 32 (R): CB 29.497 29.497 29.657 -0.160 RESID 32 (R): H 6.788 6.788 7.505 -0.717 RESID 33 (G): N 114.033 114.033 113.168 0.865 RESID 33 (G): C 173.456 173.456 173.954 -0.498 RESID 33 (G): CA 44.684 44.684 45.200 -0.516 RESID 33 (G): H 9.120 9.120 8.837 0.283 RESID 34 (K): N 120.270 120.270 119.445 0.825 RESID 34 (K): HA 4.606 4.606 4.717 -0.111 RESID 34 (K): C 175.350 175.350 176.205 -0.855 RESID 34 (K): CA 54.786 54.786 53.817 0.969 RESID 34 (K): CB 34.125 34.125 34.846 -0.721 RESID 34 (K): H 8.146 8.146 7.646 0.500 RESID 35 (V): N 122.059 122.059 123.942 -1.883 RESID 35 (V): HA 4.020 4.020 4.292 -0.272 RESID 35 (V): C 174.699 174.699 173.903 0.796 RESID 35 (V): CA 63.108 63.108 61.353 1.755 RESID 35 (V): CB 33.022 33.022 32.597 0.425 RESID 35 (V): H 8.757 8.757 8.740 0.017 RESID 36 (V): N 125.815 125.815 129.418 -3.603 RESID 36 (V): HA 4.856 4.856 5.001 -0.145 RESID 36 (V): C 174.622 174.622 174.454 0.168 RESID 36 (V): CA 60.078 60.078 60.190 -0.112 RESID 36 (V): CB 35.605 35.605 33.368 2.237 RESID 36 (V): H 8.485 8.485 8.209 0.276 RESID 37 (M): N 126.478 126.478 127.656 -1.178 RESID 37 (M): HA 5.383 5.383 5.068 0.315 RESID 37 (M): C 173.473 173.473 173.687 -0.214 RESID 37 (M): CA 53.661 53.661 53.985 -0.324 RESID 37 (M): CB 35.948 35.948 35.601 0.347 RESID 37 (M): H 8.694 8.694 8.858 -0.164 RESID 38 (L): N 124.275 124.275 127.207 -2.932 RESID 38 (L): HA 5.100 5.100 4.993 0.107 RESID 38 (L): C 175.828 175.828 175.179 0.649 RESID 38 (L): CA 52.144 52.144 52.358 -0.214 RESID 38 (L): CB 42.898 42.898 41.344 1.554 RESID 38 (L): H 9.181 9.181 9.255 -0.074 RESID 39 (Q): N 124.390 124.390 125.089 -0.699 RESID 39 (Q): HA 5.369 5.369 4.932 0.437 RESID 39 (Q): C 175.696 175.696 174.233 1.463 RESID 39 (Q): CA 54.025 54.025 53.572 0.453 RESID 39 (Q): CB 28.735 28.735 30.503 -1.768 RESID 39 (Q): H 8.325 8.325 8.282 0.043 RESID 40 (F): N 128.800 128.800 129.227 -0.427 RESID 40 (F): HA 5.182 5.182 5.885 -0.703 RESID 40 (F): C 175.432 175.432 175.914 -0.482 RESID 40 (F): CA 59.370 59.370 56.904 2.466 RESID 40 (F): CB 39.256 39.256 39.963 -0.707 RESID 40 (F): H 8.899 8.899 9.164 -0.265 RESID 41 (T): N 117.616 117.616 117.425 0.191 RESID 41 (T): HA 5.274 5.274 4.990 0.284 RESID 41 (T): C 170.795 170.795 172.393 -1.598 RESID 41 (T): CA 59.448 59.448 58.922 0.527 RESID 41 (T): CB 70.892 70.892 70.936 -0.044 RESID 41 (T): H 8.589 8.589 8.908 -0.319 RESID 42 (A): N 122.005 122.005 121.267 0.738 RESID 42 (A): HA 4.162 4.162 4.411 -0.249 RESID 42 (A): C 177.618 177.618 175.710 1.908 RESID 42 (A): CA 52.454 52.454 51.185 1.269 RESID 42 (A): CB 20.704 20.704 20.859 -0.155 RESID 42 (A): H 7.201 7.201 7.652 -0.451 RESID 43 (S): N 117.426 117.426 116.664 0.762 RESID 43 (S): HA 1.542 1.542 2.797 -1.255 RESID 43 (S): C 174.845 174.845 174.569 0.276 RESID 43 (S): CA 60.202 60.202 60.245 -0.043 RESID 43 (S): CB 63.040 63.040 63.421 -0.381 RESID 43 (S): H 9.472 9.472 9.297 0.175 RESID 44 (W): N 116.512 116.512 117.132 -0.620 RESID 44 (W): HA 4.495 4.495 4.925 -0.430 RESID 44 (W): C 176.297 176.297 175.467 0.830 RESID 44 (W): CA 53.405 53.405 53.964 -0.559 RESID 44 (W): CB 29.450 29.450 28.921 0.529 RESID 44 (W): H 6.345 6.345 6.916 -0.571 RESID 45 (C): N 125.015 125.015 119.438 5.577 RESID 45 (C): HA 4.501 4.501 4.750 -0.249 RESID 45 (C): C 176.409 176.409 175.850 0.559 RESID 45 (C): CA 58.904 58.904 56.715 2.189 RESID 45 (C): CB 28.203 28.203 28.704 -0.501 RESID 45 (C): H 6.982 6.982 6.961 0.021 RESID 46 (G): CA 47.225 47.225 46.510 0.715 RESID 47 (V): HA 3.804 3.804 3.775 0.029 RESID 47 (V): CA 66.661 66.661 65.265 1.396 RESID 47 (V): CB 31.506 31.506 31.397 0.109 RESID 48 (C): HA 3.875 3.875 4.200 -0.325 RESID 48 (C): C 177.961 177.961 176.199 1.762 RESID 48 (C): CA 65.053 65.053 61.963 3.090 RESID 48 (C): CB 28.741 28.741 26.380 2.361 RESID 49 (R): N 115.039 115.039 117.900 -2.861 RESID 49 (R): HA 3.898 3.898 4.204 -0.306 RESID 49 (R): C 177.871 177.871 177.070 0.801 RESID 49 (R): CA 59.837 59.837 58.020 1.817 RESID 49 (R): CB 30.585 30.585 29.692 0.893 RESID 49 (R): H 7.658 7.658 7.628 0.030 RESID 50 (K): N 117.909 117.909 118.798 -0.889 RESID 50 (K): HA 4.098 4.098 4.206 -0.108 RESID 50 (K): C 177.723 177.723 177.345 0.378 RESID 50 (K): CA 58.198 58.198 58.220 -0.022 RESID 50 (K): CB 32.803 32.803 32.977 -0.174 RESID 50 (K): H 7.385 7.385 7.694 -0.309 RESID 51 (E): N 117.196 117.196 120.083 -2.887 RESID 51 (E): HA 3.453 3.453 3.478 -0.025 RESID 51 (E): C 179.194 179.194 178.899 0.295 RESID 51 (E): CA 57.754 57.754 59.487 -1.734 RESID 51 (E): CB 29.825 29.825 29.631 0.194 RESID 51 (E): H 7.764 7.764 7.473 0.291 RESID 52 (M): N 118.785 118.785 117.279 1.506 RESID 52 (M): HA 3.979 3.979 4.450 -0.471 RESID 52 (M): C 174.346 174.346 175.844 -1.498 RESID 52 (M): CA 62.384 62.384 61.656 0.728 RESID 52 (M): CB 32.805 32.805 30.649 2.156 RESID 52 (M): H 8.100 8.100 8.542 -0.442 RESID 53 (P): HA 4.299 4.299 4.555 -0.256 RESID 53 (P): C 179.242 179.242 179.636 -0.394 RESID 53 (P): CA 65.708 65.708 65.498 0.210 RESID 53 (P): CB 31.570 31.570 31.225 0.345 RESID 54 (F): N 116.067 116.067 117.983 -1.916 RESID 54 (F): HA 4.372 4.372 4.118 0.254 RESID 54 (F): C 178.283 178.283 178.127 0.156 RESID 54 (F): CA 61.249 61.249 62.460 -1.211 RESID 54 (F): CB 38.366 38.366 38.200 0.166 RESID 54 (F): H 7.251 7.251 7.650 -0.399 RESID 55 (I): N 122.051 122.051 120.544 1.507 RESID 55 (I): HA 3.746 3.746 3.864 -0.118 RESID 55 (I): C 179.005 179.005 178.073 0.932 RESID 55 (I): CA 66.678 66.678 66.182 0.496 RESID 55 (I): CB 37.449 37.449 37.812 -0.363 RESID 55 (I): H 7.935 7.935 8.763 -0.828 RESID 56 (E): N 120.941 120.941 118.881 2.060 RESID 56 (E): HA 4.578 4.578 4.262 0.316 RESID 56 (E): C 177.034 177.034 178.860 -1.826 RESID 56 (E): CA 59.607 59.607 59.744 -0.137 RESID 56 (E): CB 29.640 29.640 29.222 0.418 RESID 56 (E): H 8.657 8.657 8.900 -0.243 RESID 57 (K): N 114.712 114.712 120.384 -5.672 RESID 57 (K): HA 4.165 4.165 4.093 0.072 RESID 57 (K): C 177.831 177.831 178.231 -0.400 RESID 57 (K): CA 59.905 59.905 60.053 -0.148 RESID 57 (K): CB 33.873 33.873 32.673 1.200 RESID 57 (K): H 7.719 7.719 7.799 -0.080 RESID 58 (D): N 114.953 114.953 117.500 -2.547 RESID 58 (D): HA 4.843 4.843 4.782 0.061 RESID 58 (D): C 176.515 176.515 177.794 -1.279 RESID 58 (D): CA 56.125 56.125 56.533 -0.408 RESID 58 (D): CB 42.087 42.087 42.525 -0.438 RESID 58 (D): H 8.783 8.783 8.351 0.432 RESID 59 (I): N 115.807 115.807 119.558 -3.751 RESID 59 (I): HA 4.268 4.268 4.407 -0.139 RESID 59 (I): C 176.369 176.369 177.771 -1.402 RESID 59 (I): CA 63.757 63.757 61.601 2.156 RESID 59 (I): CB 40.396 40.396 38.629 1.767 RESID 59 (I): H 7.455 7.455 8.118 -0.663 RESID 60 (W): N 120.937 120.937 122.513 -1.576 RESID 60 (W): HA 4.727 4.727 4.413 0.314 RESID 60 (W): C 177.428 177.428 178.388 -0.960 RESID 60 (W): CA 60.644 60.644 60.749 -0.105 RESID 60 (W): CB 30.907 30.907 30.437 0.470 RESID 60 (W): H 9.012 9.012 8.667 0.345 RESID 61 (L): N 113.624 113.624 118.986 -5.362 RESID 61 (L): HA 3.572 3.572 3.726 -0.154 RESID 61 (L): C 179.473 179.473 178.299 1.174 RESID 61 (L): CA 57.569 57.569 58.213 -0.644 RESID 61 (L): CB 41.040 41.040 41.282 -0.242 RESID 61 (L): H 9.210 9.210 8.668 0.542 RESID 62 (K): N 112.991 112.991 113.931 -0.940 RESID 62 (K): HA 3.889 3.889 4.035 -0.146 RESID 62 (K): C 178.111 178.111 176.972 1.139 RESID 62 (K): CA 56.667 56.667 57.330 -0.663 RESID 62 (K): CB 31.651 31.651 32.194 -0.543 RESID 62 (K): H 6.216 6.216 8.144 -1.928 RESID 63 (H): N 114.656 114.656 114.018 0.638 RESID 63 (H): HA 4.943 4.943 4.577 0.366 RESID 63 (H): C 177.057 177.057 175.322 1.735 RESID 63 (H): CA 56.133 56.133 55.641 0.492 RESID 63 (H): CB 33.235 33.235 31.362 1.873 RESID 63 (H): H 7.067 7.067 7.523 -0.456 RESID 64 (K): N 119.155 119.155 120.087 -0.932 RESID 64 (K): HA 3.513 3.513 3.833 -0.320 RESID 64 (K): C 177.074 177.074 176.515 0.559 RESID 64 (K): CA 59.166 59.166 59.240 -0.074 RESID 64 (K): CB 28.740 28.740 31.364 -2.624 RESID 64 (K): H 8.114 8.114 7.879 0.235 RESID 65 (D): N 117.882 117.882 117.159 0.723 RESID 65 (D): HA 4.714 4.714 4.464 0.250 RESID 65 (D): C 175.195 175.195 177.760 -2.565 RESID 65 (D): CA 54.204 54.204 55.284 -1.080 RESID 65 (D): CB 40.564 40.564 40.768 -0.204 RESID 65 (D): H 7.963 7.963 8.021 -0.058 RESID 66 (N): N 122.091 122.091 117.082 5.009 RESID 66 (N): HA 4.659 4.659 4.244 0.415 RESID 66 (N): C 176.046 176.046 174.932 1.114 RESID 66 (N): CA 52.799 52.799 55.578 -2.779 RESID 66 (N): CB 39.054 39.054 37.764 1.290 RESID 66 (N): H 8.184 8.184 8.418 -0.234 RESID 67 (A): N 128.893 128.893 120.459 8.434 RESID 67 (A): HA 4.295 4.295 4.304 -0.009 RESID 67 (A): C 177.886 177.886 176.125 1.761 RESID 67 (A): CA 54.049 54.049 52.536 1.513 RESID 67 (A): CB 18.549 18.549 20.520 -1.971 RESID 67 (A): H 8.806 8.806 8.380 0.426 RESID 68 (D): N 116.612 116.612 117.375 -0.763 RESID 68 (D): HA 4.823 4.823 4.806 0.017 RESID 68 (D): C 173.310 173.310 174.687 -1.377 RESID 68 (D): CA 54.202 54.202 53.680 0.522 RESID 68 (D): CB 40.892 40.892 41.865 -0.973 RESID 68 (D): H 8.759 8.759 8.109 0.650 RESID 69 (F): N 119.640 119.640 123.463 -3.823 RESID 69 (F): HA 5.741 5.741 5.058 0.683 RESID 69 (F): C 173.860 173.860 173.841 0.019 RESID 69 (F): CA 56.192 56.192 57.135 -0.943 RESID 69 (F): CB 43.496 43.496 40.945 2.551 RESID 69 (F): H 7.912 7.912 7.708 0.204 RESID 70 (A): N 130.226 130.226 132.930 -2.704 RESID 70 (A): HA 4.321 4.321 4.738 -0.417 RESID 70 (A): C 171.945 171.945 174.712 -2.767 RESID 70 (A): CA 51.573 51.573 50.507 1.066 RESID 70 (A): CB 23.273 23.273 20.994 2.279 RESID 70 (A): H 8.298 8.298 8.787 -0.489 RESID 71 (L): N 122.090 122.090 126.605 -4.515 RESID 71 (L): HA 5.120 5.120 4.912 0.208 RESID 71 (L): C 174.836 174.836 175.327 -0.491 RESID 71 (L): CA 53.348 53.348 53.833 -0.485 RESID 71 (L): CB 46.617 46.617 44.092 2.525 RESID 71 (L): H 7.217 7.217 8.754 -1.537 RESID 72 (I): N 123.189 123.189 125.601 -2.412 RESID 72 (I): HA 4.336 4.336 4.469 -0.133 RESID 72 (I): C 175.377 175.377 174.940 0.437 RESID 72 (I): CA 60.236 60.236 58.697 1.539 RESID 72 (I): CB 42.355 42.355 40.478 1.877 RESID 72 (I): H 8.211 8.211 8.812 -0.601 RESID 73 (G): N 114.189 114.189 114.765 -0.576 RESID 73 (G): C 172.626 172.626 172.692 -0.066 RESID 73 (G): CA 44.213 44.213 43.901 0.312 RESID 73 (G): H 9.202 9.202 8.654 0.548 RESID 74 (I): N 126.577 126.577 125.776 0.801 RESID 74 (I): HA 3.873 3.873 4.762 -0.889 RESID 74 (I): C 174.792 174.792 174.761 0.031 RESID 74 (I): CA 61.660 61.660 60.139 1.521 RESID 74 (I): CB 37.394 37.394 40.095 -2.701 RESID 74 (I): H 9.279 9.279 9.194 0.085 RESID 75 (D): N 129.040 129.040 128.631 0.409 RESID 75 (D): HA 5.213 5.213 5.109 0.104 RESID 75 (D): C 175.696 175.696 176.847 -1.151 RESID 75 (D): CA 52.425 52.425 55.373 -2.949 RESID 75 (D): CB 41.673 41.673 41.671 0.002 RESID 75 (D): H 8.592 8.592 8.902 -0.310 RESID 76 (R): N 128.762 128.762 126.289 2.473 RESID 76 (R): HA 4.346 4.346 3.970 0.376 RESID 76 (R): C 174.562 174.562 175.641 -1.079 RESID 76 (R): CA 58.885 58.885 60.380 -1.495 RESID 76 (R): CB 32.732 32.732 30.521 2.211 RESID 76 (R): H 8.842 8.842 8.886 -0.045 RESID 77 (D): N 128.451 128.451 112.882 15.569 RESID 77 (D): HA 4.473 4.473 5.120 -0.647 RESID 77 (D): C 173.969 173.969 175.611 -1.642 RESID 77 (D): CA 56.139 56.139 52.653 3.486 RESID 77 (D): CB 42.541 42.541 41.278 1.263 RESID 77 (D): H 8.256 8.256 8.468 -0.212 RESID 78 (E): N 114.796 114.796 121.211 -6.415 RESID 78 (E): HA 5.060 5.060 4.540 0.520 RESID 78 (E): C 174.225 174.225 174.936 -0.711 RESID 78 (E): CA 54.220 54.220 54.784 -0.564 RESID 78 (E): CB 32.842 32.842 28.884 3.958 RESID 78 (E): H 8.010 8.010 8.433 -0.423 RESID 79 (P): HA 4.579 4.579 4.413 0.166 RESID 79 (P): C 177.508 177.508 177.845 -0.337 RESID 79 (P): CA 62.067 62.067 62.300 -0.233 RESID 79 (P): CB 33.096 33.096 32.607 0.489 RESID 80 (L): N 122.209 122.209 122.776 -0.567 RESID 80 (L): HA 3.927 3.927 4.006 -0.079 RESID 80 (L): C 177.847 177.847 178.347 -0.500 RESID 80 (L): CA 59.188 59.188 59.219 -0.031 RESID 80 (L): CB 42.001 42.001 41.244 0.757 RESID 80 (L): H 8.943 8.943 8.541 0.402 RESID 81 (E): N 115.361 115.361 116.889 -1.528 RESID 81 (E): HA 3.999 3.999 4.094 -0.095 RESID 81 (E): C 180.044 180.044 178.924 1.120 RESID 81 (E): CA 60.552 60.552 59.132 1.420 RESID 81 (E): CB 28.723 28.723 28.317 0.406 RESID 81 (E): H 9.534 9.534 8.909 0.625 RESID 82 (K): N 118.582 118.582 120.038 -1.456 RESID 82 (K): HA 4.183 4.183 4.144 0.039 RESID 82 (K): C 179.226 179.226 178.883 0.343 RESID 82 (K): CA 58.248 58.248 58.648 -0.400 RESID 82 (K): CB 32.912 32.912 31.778 1.134 RESID 82 (K): H 7.332 7.332 7.471 -0.139 RESID 83 (V): N 122.971 122.971 120.501 2.470 RESID 83 (V): HA 3.554 3.554 3.767 -0.213 RESID 83 (V): C 178.331 178.331 178.523 -0.192 RESID 83 (V): CA 67.063 67.063 66.248 0.815 RESID 83 (V): CB 31.497 31.497 30.992 0.504 RESID 83 (V): H 7.743 7.743 7.837 -0.094 RESID 84 (L): N 119.209 119.209 119.733 -0.524 RESID 84 (L): HA 4.030 4.030 4.048 -0.018 RESID 84 (L): C 180.647 180.647 179.234 1.413 RESID 84 (L): CA 57.975 57.975 57.704 0.271 RESID 84 (L): CB 42.010 42.010 40.138 1.872 RESID 84 (L): H 8.706 8.706 7.898 0.808 RESID 85 (A): N 120.801 120.801 122.092 -1.291 RESID 85 (A): HA 4.198 4.198 4.084 0.114 RESID 85 (A): C 180.253 180.253 178.988 1.265 RESID 85 (A): CA 54.947 54.947 54.940 0.007 RESID 85 (A): CB 17.973 17.973 18.444 -0.471 RESID 85 (A): H 7.440 7.440 8.090 -0.650 RESID 86 (F): N 123.035 123.035 119.831 3.204 RESID 86 (F): HA 4.905 4.905 4.174 0.731 RESID 86 (F): C 179.015 179.015 177.437 1.578 RESID 86 (F): CA 56.648 56.648 60.814 -4.166 RESID 86 (F): CB 39.249 39.249 39.472 -0.223 RESID 86 (F): H 8.040 8.040 8.307 -0.267 RESID 87 (A): N 123.932 123.932 123.196 0.736 RESID 87 (A): HA 3.480 3.480 3.845 -0.365 RESID 87 (A): C 179.800 179.800 178.650 1.150 RESID 87 (A): CA 55.183 55.183 55.093 0.090 RESID 87 (A): CB 17.602 17.602 18.482 -0.880 RESID 87 (A): H 8.453 8.453 8.523 -0.070 RESID 88 (K): N 116.535 116.535 115.519 1.016 RESID 88 (K): HA 4.030 4.030 4.001 0.029 RESID 88 (K): C 179.562 179.562 177.895 1.667 RESID 88 (K): CA 59.063 59.063 58.397 0.666 RESID 88 (K): CB 32.466 32.466 32.066 0.401 RESID 88 (K): H 7.664 7.664 7.797 -0.133 RESID 89 (S): N 113.619 113.619 113.382 0.237 RESID 89 (S): HA 4.271 4.271 4.480 -0.209 RESID 89 (S): C 177.004 177.004 174.397 2.607 RESID 89 (S): CA 61.139 61.139 59.605 1.534 RESID 89 (S): CB 63.327 63.327 63.535 -0.208 RESID 89 (S): H 8.417 8.417 7.780 0.637 RESID 90 (T): N 109.601 109.601 110.394 -0.793 RESID 90 (T): HA 4.287 4.287 4.403 -0.116 RESID 90 (T): C 176.074 176.074 175.543 0.531 RESID 90 (T): CA 62.926 62.926 61.368 1.558 RESID 90 (T): CB 70.563 70.563 70.828 -0.265 RESID 90 (T): H 7.710 7.710 7.540 0.170 RESID 91 (G): N 110.243 110.243 111.600 -1.357 RESID 91 (G): C 174.815 174.815 173.582 1.233 RESID 91 (G): CA 46.042 46.042 44.849 1.193 RESID 91 (G): H 7.609 7.609 8.136 -0.527 RESID 92 (V): N 112.099 112.099 121.588 -9.489 RESID 92 (V): HA 4.309 4.309 3.595 0.714 RESID 92 (V): C 178.372 178.372 175.358 3.014 RESID 92 (V): CA 60.696 60.696 63.238 -2.542 RESID 92 (V): CB 32.337 32.337 29.551 2.786 RESID 92 (V): H 7.046 7.046 8.473 -1.427 RESID 93 (T): N 114.289 114.289 117.746 -3.457 RESID 93 (T): HA 4.457 4.457 4.186 0.271 RESID 93 (T): C 175.115 175.115 173.804 1.311 RESID 93 (T): CA 61.280 61.280 63.845 -2.565 RESID 93 (T): CB 70.314 70.314 69.428 0.886 RESID 93 (T): H 10.844 10.844 8.743 2.101 RESID 94 (Y): N 122.050 122.050 119.603 2.447 RESID 94 (Y): HA 3.740 3.740 4.082 -0.342 RESID 94 (Y): C 171.563 171.563 172.974 -1.411 RESID 94 (Y): CA 53.080 53.080 52.742 0.338 RESID 94 (Y): CB 34.195 34.195 36.621 -2.426 RESID 94 (Y): H 6.391 6.391 6.972 -0.581 RESID 95 (P): HA 4.105 4.105 4.289 -0.184 RESID 95 (P): C 175.152 175.152 175.503 -0.351 RESID 95 (P): CA 63.799 63.799 62.789 1.010 RESID 95 (P): CB 32.919 32.919 32.281 0.638 RESID 96 (L): N 122.325 122.325 123.093 -0.768 RESID 96 (L): HA 5.143 5.143 4.945 0.198 RESID 96 (L): C 176.072 176.072 176.523 -0.451 RESID 96 (L): CA 52.794 52.794 53.592 -0.798 RESID 96 (L): CB 45.567 45.567 44.913 0.654 RESID 96 (L): H 8.256 8.256 8.411 -0.155 RESID 97 (G): N 107.295 107.295 107.859 -0.564 RESID 97 (G): C 171.546 171.546 172.317 -0.771 RESID 97 (G): CA 44.069 44.069 43.782 0.287 RESID 97 (G): H 9.177 9.177 9.088 0.089 RESID 98 (L): N 118.550 118.550 118.463 0.087 RESID 98 (L): HA 4.872 4.872 4.840 0.032 RESID 98 (L): C 176.132 176.132 174.890 1.242 RESID 98 (L): CA 54.460 54.460 53.619 0.841 RESID 98 (L): CB 43.567 43.567 43.440 0.127 RESID 98 (L): H 8.106 8.106 8.512 -0.406 RESID 99 (D): N 118.061 118.061 123.616 -5.555 RESID 99 (D): HA 5.403 5.403 5.039 0.364 RESID 99 (D): C 175.069 175.069 174.519 0.550 RESID 99 (D): CA 51.057 51.057 50.340 0.717 RESID 99 (D): CB 42.069 42.069 42.238 -0.169 RESID 99 (D): H 8.481 8.481 8.431 0.050 RESID 100 (P): HA 4.564 4.564 4.379 0.185 RESID 100 (P): C 179.600 179.600 176.890 2.710 RESID 100 (P): CA 64.020 64.020 63.191 0.829 RESID 100 (P): CB 31.455 31.455 30.142 1.312 RESID 101 (G): N 114.780 114.780 110.850 3.930 RESID 101 (G): C 173.600 173.600 173.591 0.009 RESID 101 (G): CA 46.175 46.175 45.622 0.553 RESID 101 (G): H 9.045 9.045 8.338 0.707 RESID 102 (A): N 117.089 117.089 121.926 -4.837 RESID 102 (A): HA 4.376 4.376 4.224 0.152 RESID 102 (A): C 175.955 175.955 177.102 -1.147 RESID 102 (A): CA 52.693 52.693 53.006 -0.313 RESID 102 (A): CB 18.256 18.256 17.304 0.952 RESID 102 (A): H 8.257 8.257 7.947 0.310 RESID 103 (D): N 118.691 118.691 118.599 0.092 RESID 103 (D): HA 4.444 4.444 4.562 -0.118 RESID 103 (D): C 179.021 179.021 177.551 1.470 RESID 103 (D): CA 57.935 57.935 56.714 1.221 RESID 103 (D): CB 41.368 41.368 41.670 -0.303 RESID 103 (D): H 6.739 6.739 8.018 -1.279 RESID 104 (I): N 126.075 126.075 119.678 6.397 RESID 104 (I): HA 3.682 3.682 3.841 -0.159 RESID 104 (I): C 179.321 179.321 177.665 1.656 RESID 104 (I): CA 66.522 66.522 62.331 4.191 RESID 104 (I): CB 36.754 36.754 36.825 -0.071 RESID 104 (I): H 11.476 11.476 7.742 3.734 RESID 105 (F): N 124.513 124.513 119.823 4.690 RESID 105 (F): HA 3.646 3.646 3.923 -0.277 RESID 105 (F): C 177.818 177.818 176.424 1.394 RESID 105 (F): CA 62.948 62.948 61.137 1.811 RESID 105 (F): CB 38.350 38.350 39.514 -1.164 RESID 105 (F): H 9.473 9.473 8.873 0.600 RESID 106 (A): N 115.835 115.835 119.899 -4.064 RESID 106 (A): HA 4.927 4.927 4.672 0.255 RESID 106 (A): C 179.271 179.271 178.387 0.884 RESID 106 (A): CA 52.672 52.672 53.749 -1.077 RESID 106 (A): CB 19.093 19.093 18.574 0.519 RESID 106 (A): H 8.418 8.418 7.503 0.915 RESID 107 (K): N 116.823 116.823 116.330 0.493 RESID 107 (K): HA 4.145 4.145 4.021 0.124 RESID 107 (K): C 176.006 176.006 176.692 -0.686 RESID 107 (K): CA 57.980 57.980 58.010 -0.030 RESID 107 (K): CB 33.041 33.041 32.313 0.728 RESID 107 (K): H 8.106 8.106 7.595 0.511 RESID 108 (Y): N 114.793 114.793 114.572 0.221 RESID 108 (Y): HA 4.311 4.311 4.463 -0.152 RESID 108 (Y): C 176.010 176.010 173.864 2.146 RESID 108 (Y): CA 59.270 59.270 58.322 0.948 RESID 108 (Y): CB 40.965 40.965 40.688 0.277 RESID 108 (Y): H 7.811 7.811 7.245 0.566 RESID 109 (A): N 125.709 125.709 118.474 7.235 RESID 109 (A): HA 4.760 4.760 4.295 0.465 RESID 109 (A): C 174.711 174.711 174.766 -0.055 RESID 109 (A): CA 50.276 50.276 51.341 -1.065 RESID 109 (A): CB 21.924 21.924 20.188 1.736 RESID 109 (A): H 8.595 8.595 7.181 1.414 RESID 110 (L): N 117.834 117.834 120.099 -2.265 RESID 110 (L): HA 4.137 4.137 4.255 -0.118 RESID 110 (L): C 179.153 179.153 178.634 0.519 RESID 110 (L): CA 55.164 55.164 55.254 -0.090 RESID 110 (L): CB 42.292 42.292 42.218 0.075 RESID 110 (L): H 7.814 7.814 8.425 -0.611 RESID 111 (R): N 119.787 119.787 123.673 -3.886 RESID 111 (R): HA 3.916 3.916 4.164 -0.248 RESID 111 (R): C 176.962 176.962 177.283 -0.321 RESID 111 (R): CA 60.538 60.538 59.955 0.583 RESID 111 (R): CB 30.424 30.424 30.317 0.107 RESID 111 (R): H 8.655 8.655 8.749 -0.094 RESID 112 (D): N 113.338 113.338 117.027 -3.689 RESID 112 (D): HA 4.662 4.662 4.694 -0.032 RESID 112 (D): C 176.387 176.387 175.543 0.844 RESID 112 (D): CA 52.833 52.833 54.022 -1.189 RESID 112 (D): CB 40.135 40.135 39.743 0.392 RESID 112 (D): H 8.205 8.205 8.446 -0.241 RESID 113 (A): N 122.885 122.885 121.065 1.820 RESID 113 (A): HA 4.347 4.347 4.524 -0.177 RESID 113 (A): C 177.740 177.740 177.101 0.639 RESID 113 (A): CA 51.983 51.983 52.291 -0.308 RESID 113 (A): CB 20.558 20.558 19.300 1.258 RESID 113 (A): H 7.919 7.919 7.497 0.422 RESID 114 (G): CA 45.480 45.480 44.563 0.916 RESID 115 (I): N 122.165 122.165 121.483 0.682 RESID 115 (I): HA 4.119 4.119 4.379 -0.260 RESID 115 (I): CA 60.788 60.788 60.065 0.723 RESID 115 (I): CB 39.651 39.651 41.172 -1.520 RESID 115 (I): H 8.253 8.253 8.252 0.001 RESID 116 (T): N 110.198 110.198 116.941 -6.743 RESID 116 (T): HA 4.101 4.101 4.201 -0.100 RESID 116 (T): CA 62.947 62.947 63.968 -1.021 RESID 116 (T): CB 69.031 69.031 67.362 1.669 RESID 116 (T): H 7.033 7.033 8.399 -1.366 RESID 117 (R): N 130.624 130.624 123.681 6.943 RESID 117 (R): HA 4.997 4.997 5.017 -0.020 RESID 117 (R): C 173.296 173.296 174.351 -1.055 RESID 117 (R): CA 56.468 56.468 55.442 1.026 RESID 117 (R): CB 31.949 31.949 35.770 -3.821 RESID 117 (R): H 8.250 8.250 8.331 -0.081 RESID 118 (N): N 118.226 118.226 121.123 -2.897 RESID 118 (N): HA 6.127 6.127 5.706 0.421 RESID 118 (N): C 173.805 173.805 173.526 0.279 RESID 118 (N): CA 51.759 51.759 52.851 -1.092 RESID 118 (N): CB 41.892 41.892 42.056 -0.164 RESID 118 (N): H 7.730 7.730 9.208 -1.478 RESID 119 (V): N 120.477 120.477 124.140 -3.663 RESID 119 (V): HA 4.766 4.766 5.099 -0.333 RESID 119 (V): C 173.809 173.809 174.176 -0.367 RESID 119 (V): CA 60.808 60.808 61.124 -0.316 RESID 119 (V): CB 35.887 35.887 34.400 1.487 RESID 119 (V): H 9.269 9.269 9.211 0.058 RESID 120 (L): N 128.017 128.017 129.722 -1.705 RESID 120 (L): HA 5.350 5.350 5.209 0.141 RESID 120 (L): C 174.606 174.606 174.787 -0.181 RESID 120 (L): CA 53.563 53.563 53.567 -0.004 RESID 120 (L): CB 46.211 46.211 45.658 0.553 RESID 120 (L): H 8.829 8.829 8.406 0.423 RESID 121 (I): N 131.629 131.629 125.909 5.720 RESID 121 (I): HA 4.799 4.799 5.078 -0.279 RESID 121 (I): C 174.731 174.731 176.067 -1.336 RESID 121 (I): CA 60.450 60.450 57.331 3.119 RESID 121 (I): CB 41.651 41.651 39.287 2.364 RESID 121 (I): H 9.659 9.659 9.274 0.385 RESID 122 (D): N 124.197 124.197 125.779 -1.582 RESID 122 (D): HA 4.513 4.513 4.916 -0.403 RESID 122 (D): C 177.586 177.586 177.846 -0.260 RESID 122 (D): CA 52.442 52.442 52.770 -0.327 RESID 122 (D): CB 41.476 41.476 41.747 -0.271 RESID 122 (D): H 9.128 9.128 9.012 0.116 RESID 123 (R): N 113.396 113.396 118.014 -4.618 RESID 123 (R): HA 4.186 4.186 4.175 0.011 RESID 123 (R): C 178.717 178.717 178.040 0.677 RESID 123 (R): CA 58.243 58.243 59.546 -1.303 RESID 123 (R): CB 30.783 30.783 30.266 0.517 RESID 123 (R): H 7.870 7.870 8.784 -0.914 RESID 124 (E): N 117.427 117.427 117.709 -0.282 RESID 124 (E): HA 4.310 4.310 4.253 0.057 RESID 124 (E): C 176.034 176.034 177.240 -1.206 RESID 124 (E): CA 56.164 56.164 56.963 -0.799 RESID 124 (E): CB 30.541 30.541 29.860 0.681 RESID 124 (E): H 8.155 8.155 8.097 0.058 RESID 125 (G): N 105.681 105.681 106.650 -0.969 RESID 125 (G): C 174.204 174.204 173.694 0.510 RESID 125 (G): CA 45.160 45.160 44.902 0.258 RESID 125 (G): H 8.094 8.094 8.101 -0.007 RESID 126 (K): N 122.326 122.326 120.758 1.568 RESID 126 (K): HA 4.647 4.647 4.886 -0.239 RESID 126 (K): C 176.390 176.390 175.557 0.833 RESID 126 (K): CA 55.393 55.393 55.277 0.116 RESID 126 (K): CB 33.569 33.569 34.829 -1.260 RESID 126 (K): H 8.502 8.502 8.394 0.108 RESID 127 (I): N 121.946 121.946 121.145 0.801 RESID 127 (I): HA 4.048 4.048 4.585 -0.537 RESID 127 (I): C 177.735 177.735 176.235 1.500 RESID 127 (I): CA 63.200 63.200 61.813 1.387 RESID 127 (I): CB 38.106 38.106 38.402 -0.296 RESID 127 (I): H 8.739 8.739 8.988 -0.249 RESID 128 (V): N 122.026 122.026 123.144 -1.118 RESID 128 (V): HA 4.695 4.695 4.394 0.301 RESID 128 (V): C 175.968 175.968 175.179 0.789 RESID 128 (V): CA 61.535 61.535 61.593 -0.058 RESID 128 (V): CB 33.996 33.996 32.979 1.017 RESID 128 (V): H 9.397 9.397 8.876 0.521 RESID 129 (K): N 121.635 121.635 121.677 -0.042 RESID 129 (K): HA 4.359 4.359 4.602 -0.243 RESID 129 (K): C 172.896 172.896 174.514 -1.618 RESID 129 (K): CA 57.322 57.322 54.795 2.527 RESID 129 (K): CB 36.802 36.802 33.737 3.065 RESID 129 (K): H 7.708 7.708 7.449 0.259 RESID 130 (L): N 126.219 126.219 128.858 -2.639 RESID 130 (L): HA 5.140 5.140 4.632 0.508 RESID 130 (L): C 176.956 176.956 176.552 0.404 RESID 130 (L): CA 53.572 53.572 54.240 -0.668 RESID 130 (L): CB 44.700 44.700 42.706 1.994 RESID 130 (L): H 8.301 8.301 8.790 -0.489 RESID 131 (T): N 113.484 113.484 120.615 -7.131 RESID 131 (T): HA 5.136 5.136 4.692 0.444 RESID 131 (T): C 175.492 175.492 173.288 2.204 RESID 131 (T): CA 61.033 61.033 61.402 -0.369 RESID 131 (T): CB 70.922 70.922 71.941 -1.019 RESID 131 (T): H 9.298 9.298 8.869 0.429 RESID 132 (R): HA 5.150 5.150 5.053 0.097 RESID 132 (R): CA 55.585 55.585 54.747 0.838 RESID 132 (R): CB 33.035 33.035 32.508 0.527 RESID 133 (L): N 118.967 118.967 117.705 1.262 RESID 133 (L): HA 4.302 4.302 4.013 0.289 RESID 133 (L): CA 56.200 56.200 55.851 0.349 RESID 133 (L): CB 41.616 41.616 39.942 1.674 RESID 133 (L): H 8.167 8.167 8.780 -0.613 RESID 134 (Y): N 124.816 124.816 126.371 -1.555 RESID 134 (Y): HA 4.963 4.963 4.175 0.788 RESID 134 (Y): CA 57.154 57.154 59.380 -2.226 RESID 134 (Y): CB 38.948 38.948 38.956 -0.008 RESID 134 (Y): H 7.805 7.805 8.195 -0.390 RESID 135 (N): HA 4.415 4.415 4.581 -0.166 RESID 135 (N): CA 51.995 51.995 51.658 0.337 RESID 135 (N): CB 40.521 40.521 41.361 -0.840 RESID 136 (E): HA 3.694 3.694 3.527 0.167 RESID 136 (E): C 178.797 178.797 178.071 0.726 RESID 136 (E): CA 61.052 61.052 60.611 0.441 RESID 136 (E): CB 29.353 29.353 29.116 0.238 RESID 137 (E): N 120.717 120.717 118.186 2.531 RESID 137 (E): HA 4.176 4.176 4.107 0.069 RESID 137 (E): C 179.707 179.707 179.065 0.642 RESID 137 (E): CA 59.800 59.800 59.289 0.511 RESID 137 (E): CB 29.284 29.284 29.003 0.281 RESID 137 (E): H 8.364 8.364 8.512 -0.148 RESID 138 (E): N 122.448 122.448 120.522 1.926 RESID 138 (E): HA 4.190 4.190 4.086 0.104 RESID 138 (E): C 179.927 179.927 178.316 1.611 RESID 138 (E): CA 59.129 59.129 59.008 0.121 RESID 138 (E): CB 30.064 30.064 28.729 1.335 RESID 138 (E): H 8.448 8.448 8.164 0.284 RESID 139 (F): N 122.454 122.454 120.353 2.101 RESID 139 (F): HA 4.171 4.171 4.192 -0.021 RESID 139 (F): C 177.370 177.370 176.954 0.416 RESID 139 (F): CA 62.690 62.690 61.378 1.312 RESID 139 (F): CB 39.579 39.579 38.993 0.586 RESID 139 (F): H 8.895 8.895 8.268 0.627 RESID 140 (A): N 120.155 120.155 121.577 -1.422 RESID 140 (A): HA 4.100 4.100 3.835 0.265 RESID 140 (A): C 181.270 181.270 179.427 1.843 RESID 140 (A): CA 55.203 55.203 55.464 -0.261 RESID 140 (A): CB 17.716 17.716 17.881 -0.165 RESID 140 (A): H 8.240 8.240 7.909 0.331 RESID 141 (S): N 114.095 114.095 115.290 -1.195 RESID 141 (S): HA 4.267 4.267 4.123 0.144 RESID 141 (S): C 176.895 176.895 176.625 0.270 RESID 141 (S): CA 61.291 61.291 62.469 -1.178 RESID 141 (S): CB 62.690 62.690 62.931 -0.241 RESID 141 (S): H 7.835 7.835 7.838 -0.003 RESID 142 (L): N 126.764 126.764 122.963 3.801 RESID 142 (L): HA 3.908 3.908 3.849 0.059 RESID 142 (L): C 176.876 176.876 178.230 -1.354 RESID 142 (L): CA 58.757 58.757 58.055 0.702 RESID 142 (L): CB 41.653 41.653 41.776 -0.123 RESID 142 (L): H 7.833 7.833 8.347 -0.514 RESID 143 (V): N 119.066 119.066 118.845 0.221 RESID 143 (V): HA 3.174 3.174 3.430 -0.256 RESID 143 (V): C 178.479 178.479 178.466 0.013 RESID 143 (V): CA 66.864 66.864 66.462 0.402 RESID 143 (V): CB 32.350 32.350 30.666 1.684 RESID 143 (V): H 8.010 8.010 8.262 -0.252 RESID 144 (Q): N 118.170 118.170 118.554 -0.384 RESID 144 (Q): HA 4.028 4.028 3.953 0.075 RESID 144 (Q): C 178.335 178.335 178.002 0.333 RESID 144 (Q): CA 59.591 59.591 58.629 0.962 RESID 144 (Q): CB 32.906 32.906 28.195 4.711 RESID 144 (Q): H 7.935 7.935 7.724 0.211 RESID 145 (Q): N 119.839 119.839 119.890 -0.051 RESID 145 (Q): HA 4.029 4.029 3.967 0.062 RESID 145 (Q): C 178.686 178.686 178.497 0.189 RESID 145 (Q): CA 59.270 59.270 58.995 0.276 RESID 145 (Q): CB 27.587 27.587 28.619 -1.032 RESID 145 (Q): H 7.986 7.986 8.066 -0.080 RESID 146 (I): N 119.900 119.900 120.075 -0.175 RESID 146 (I): HA 3.345 3.345 3.564 -0.219 RESID 146 (I): C 177.393 177.393 177.985 -0.592 RESID 146 (I): CA 66.902 66.902 64.245 2.657 RESID 146 (I): CB 38.281 38.281 36.347 1.934 RESID 146 (I): H 8.171 8.171 8.675 -0.504 RESID 147 (N): N 116.163 116.163 118.302 -2.139 RESID 147 (N): HA 4.196 4.196 4.214 -0.018 RESID 147 (N): C 179.035 179.035 178.150 0.885 RESID 147 (N): CA 56.348 56.348 56.516 -0.168 RESID 147 (N): CB 38.062 38.062 38.146 -0.084 RESID 147 (N): H 7.896 7.896 7.863 0.033 RESID 148 (E): N 118.645 118.645 120.133 -1.488 RESID 148 (E): HA 3.970 3.970 4.200 -0.230 RESID 148 (E): C 179.964 179.964 178.488 1.476 RESID 148 (E): CA 59.340 59.340 58.326 1.014 RESID 148 (E): CB 29.572 29.572 28.908 0.664 RESID 148 (E): H 8.311 8.311 7.845 0.466 RESID 149 (M): N 119.218 119.218 119.433 -0.215 RESID 149 (M): HA 4.140 4.140 4.289 -0.149 RESID 149 (M): C 179.419 179.419 177.879 1.540 RESID 149 (M): CA 59.040 59.040 57.372 1.668 RESID 149 (M): CB 35.293 35.293 32.231 3.062 RESID 149 (M): H 8.527 8.527 8.020 0.507 RESID 150 (L): N 118.078 118.078 116.572 1.506 RESID 150 (L): HA 4.245 4.245 4.264 -0.019 RESID 150 (L): C 178.141 178.141 177.968 0.173 RESID 150 (L): CA 55.824 55.824 56.264 -0.440 RESID 150 (L): CB 41.533 41.533 41.552 -0.019 RESID 150 (L): H 7.917 7.917 7.907 0.010 RESID 151 (K): N 120.096 120.096 116.988 3.108 RESID 151 (K): HA 4.181 4.181 4.363 -0.182 RESID 151 (K): C 177.029 177.029 176.904 0.125 RESID 151 (K): CA 57.490 57.490 56.084 1.406 RESID 151 (K): CB 32.921 32.921 33.576 -0.655 RESID 151 (K): H 7.466 7.466 7.164 0.302 RESID 152 (E): N 120.188 120.188 119.299 0.889 RESID 152 (E): HA 4.264 4.264 3.908 0.356 RESID 152 (E): C 177.259 177.259 175.575 1.684 RESID 152 (E): CA 57.070 57.070 57.613 -0.543 RESID 152 (E): CB 30.385 30.385 28.836 1.549 RESID 152 (E): H 7.820 7.820 8.580 -0.760 RESID 153 (G): N 109.046 109.046 109.087 -0.041 RESID 153 (G): C 174.204 174.204 175.102 -0.898 RESID 153 (G): CA 45.327 45.327 45.132 0.195 RESID 153 (G): H 8.278 8.278 8.028 0.250 RESID 158 (H): HA 4.606 4.606 4.725 -0.119 RESID 158 (H): C 174.423 174.423 174.282 0.141 RESID 158 (H): CA 56.235 56.235 55.583 0.652 RESID 158 (H): CB 31.028 31.028 30.268 0.760 N HA C CA CB H RESID 4 (G): ----- ----- 0.252 0.724 ----- ----- RESID 5 (Y): -4.304 0.312 1.487 0.566 0.670 -0.108 RESID 6 (I): -4.021 0.094 0.237 0.193 -0.694 0.230 RESID 7 (V): -7.360 0.295 -1.164 -2.535 0.526 -0.844 RESID 8 (R): -5.667 -0.174 0.229 -0.235 0.854 -1.236 RESID 9 (I): -2.848 -0.444 0.338 -0.407 -0.267 -0.401 RESID 10 (G): -0.159 ----- -0.145 0.055 ----- 0.033 RESID 11 (E): -2.901 0.014 0.842 -0.806 0.926 -0.069 RESID 12 (M): -1.616 0.119 0.558 -1.172 -2.579 0.078 RESID 13 (A): 1.886 -0.332 0.226 0.320 -0.276 -0.235 RESID 14 (P): ----- -0.014 -0.314 0.584 1.514 ----- RESID 15 (D): 0.278 0.235 0.411 -1.609 -0.610 -0.113 RESID 16 (F): -2.079 -0.040 -0.305 0.745 -1.359 0.339 RESID 17 (T): -0.796 -0.164 -0.859 -0.004 0.975 0.064 RESID 18 (I): 0.512 0.417 -1.715 -0.208 2.424 0.650 RESID 19 (T): 0.292 -0.371 -0.418 -0.153 -0.185 0.471 RESID 20 (L): -0.938 0.225 1.695 0.093 -0.946 0.239 RESID 21 (T): -4.416 -0.209 -0.368 -0.700 -0.185 -0.122 RESID 22 (D): -0.418 -0.041 1.091 0.019 0.970 -0.411 RESID 23 (G): 1.040 ----- 0.659 -0.644 ----- 0.296 RESID 24 (K): 3.103 -0.436 0.012 3.331 -1.372 -0.201 RESID 25 (Q): -0.125 0.292 1.148 0.011 0.857 -0.130 RESID 26 (V): 1.355 -0.175 0.059 1.442 2.348 0.265 RESID 27 (T): 2.689 0.283 0.802 -0.474 -0.975 0.002 RESID 28 (L): 7.412 -0.120 1.924 1.429 -2.142 0.050 RESID 29 (S): 1.412 -0.172 1.114 -0.214 -1.561 1.215 RESID 30 (S): 2.585 0.182 -0.393 0.466 0.369 0.199 RESID 31 (L): 0.606 -0.122 -0.863 -0.225 -0.646 0.796 RESID 32 (R): -0.402 0.348 0.269 0.605 -0.160 -0.717 RESID 33 (G): 0.865 ----- -0.498 -0.516 ----- 0.283 RESID 34 (K): 0.825 -0.111 -0.855 0.969 -0.721 0.500 RESID 35 (V): -1.883 -0.272 0.796 1.755 0.425 0.017 RESID 36 (V): -3.603 -0.145 0.168 -0.112 2.237 0.276 RESID 37 (M): -1.178 0.315 -0.214 -0.324 0.347 -0.164 RESID 38 (L): -2.932 0.107 0.649 -0.214 1.554 -0.074 RESID 39 (Q): -0.699 0.437 1.463 0.453 -1.768 0.043 RESID 40 (F): -0.427 -0.703 -0.482 2.466 -0.707 -0.265 RESID 41 (T): 0.191 0.284 -1.598 0.527 -0.044 -0.319 RESID 42 (A): 0.738 -0.249 1.908 1.269 -0.155 -0.451 RESID 43 (S): 0.762 -1.255 0.276 -0.043 -0.381 0.175 RESID 44 (W): -0.620 -0.430 0.830 -0.559 0.529 -0.571 RESID 45 (C): 5.577 -0.249 0.559 2.189 -0.501 0.021 RESID 46 (G): ----- ----- ----- 0.715 ----- ----- RESID 47 (V): ----- 0.029 ----- 1.396 0.109 ----- RESID 48 (C): ----- -0.325 1.762 3.090 2.361 ----- RESID 49 (R): -2.861 -0.306 0.801 1.817 0.893 0.030 RESID 50 (K): -0.889 -0.108 0.378 -0.022 -0.174 -0.309 RESID 51 (E): -2.887 -0.025 0.295 -1.734 0.194 0.291 RESID 52 (M): 1.506 -0.471 -1.498 0.728 2.156 -0.442 RESID 53 (P): ----- -0.256 -0.394 0.210 0.345 ----- RESID 54 (F): -1.916 0.254 0.156 -1.211 0.166 -0.399 RESID 55 (I): 1.507 -0.118 0.932 0.496 -0.363 -0.828 RESID 56 (E): 2.060 0.316 -1.826 -0.137 0.418 -0.243 RESID 57 (K): -5.672 0.072 -0.400 -0.148 1.200 -0.080 RESID 58 (D): -2.547 0.061 -1.279 -0.408 -0.438 0.432 RESID 59 (I): -3.751 -0.139 -1.402 2.156 1.767 -0.663 RESID 60 (W): -1.576 0.314 -0.960 -0.105 0.470 0.345 RESID 61 (L): -5.362 -0.154 1.174 -0.644 -0.242 0.542 RESID 62 (K): -0.940 -0.146 1.139 -0.663 -0.543 -1.928 RESID 63 (H): 0.638 0.366 1.735 0.492 1.873 -0.456 RESID 64 (K): -0.932 -0.320 0.559 -0.074 -2.624 0.235 RESID 65 (D): 0.723 0.250 -2.565 -1.080 -0.204 -0.058 RESID 66 (N): 5.009 0.415 1.114 -2.779 1.290 -0.234 RESID 67 (A): 8.434 -0.009 1.761 1.513 -1.971 0.426 RESID 68 (D): -0.763 0.017 -1.377 0.522 -0.973 0.650 RESID 69 (F): -3.823 0.683 0.019 -0.943 2.551 0.204 RESID 70 (A): -2.704 -0.417 -2.767 1.066 2.279 -0.489 RESID 71 (L): -4.515 0.208 -0.491 -0.485 2.525 -1.537 RESID 72 (I): -2.412 -0.133 0.437 1.539 1.877 -0.601 RESID 73 (G): -0.576 ----- -0.066 0.312 ----- 0.548 RESID 74 (I): 0.801 -0.889 0.031 1.521 -2.701 0.085 RESID 75 (D): 0.409 0.104 -1.151 -2.949 0.002 -0.310 RESID 76 (R): 2.473 0.376 -1.079 -1.495 2.211 -0.045 RESID 77 (D): 15.569 -0.647 -1.642 3.486 1.263 -0.212 RESID 78 (E): -6.415 0.520 -0.711 -0.564 3.958 -0.423 RESID 79 (P): ----- 0.166 -0.337 -0.233 0.489 ----- RESID 80 (L): -0.567 -0.079 -0.500 -0.031 0.757 0.402 RESID 81 (E): -1.528 -0.095 1.120 1.420 0.406 0.625 RESID 82 (K): -1.456 0.039 0.343 -0.400 1.134 -0.139 RESID 83 (V): 2.470 -0.213 -0.192 0.815 0.504 -0.094 RESID 84 (L): -0.524 -0.018 1.413 0.271 1.872 0.808 RESID 85 (A): -1.291 0.114 1.265 0.007 -0.471 -0.650 RESID 86 (F): 3.204 0.731 1.578 -4.166 -0.223 -0.267 RESID 87 (A): 0.736 -0.365 1.150 0.090 -0.880 -0.070 RESID 88 (K): 1.016 0.029 1.667 0.666 0.401 -0.133 RESID 89 (S): 0.237 -0.209 2.607 1.534 -0.208 0.637 RESID 90 (T): -0.793 -0.116 0.531 1.558 -0.265 0.170 RESID 91 (G): -1.357 ----- 1.233 1.193 ----- -0.527 RESID 92 (V): -9.489 0.714 3.014 -2.542 2.786 -1.427 RESID 93 (T): -3.457 0.271 1.311 -2.565 0.886 2.101 RESID 94 (Y): 2.447 -0.342 -1.411 0.338 -2.426 -0.581 RESID 95 (P): ----- -0.184 -0.351 1.010 0.638 ----- RESID 96 (L): -0.768 0.198 -0.451 -0.798 0.654 -0.155 RESID 97 (G): -0.564 ----- -0.771 0.287 ----- 0.089 RESID 98 (L): 0.087 0.032 1.242 0.841 0.127 -0.406 RESID 99 (D): -5.555 0.364 0.550 0.717 -0.169 0.050 RESID 100 (P): ----- 0.185 2.710 0.829 1.312 ----- RESID 101 (G): 3.930 ----- 0.009 0.553 ----- 0.707 RESID 102 (A): -4.837 0.152 -1.147 -0.313 0.952 0.310 RESID 103 (D): 0.092 -0.118 1.470 1.221 -0.303 -1.279 RESID 104 (I): 6.397 -0.159 1.656 4.191 -0.071 3.734 RESID 105 (F): 4.690 -0.277 1.394 1.811 -1.164 0.600 RESID 106 (A): -4.064 0.255 0.884 -1.077 0.519 0.915 RESID 107 (K): 0.493 0.124 -0.686 -0.030 0.728 0.511 RESID 108 (Y): 0.221 -0.152 2.146 0.948 0.277 0.566 RESID 109 (A): 7.235 0.465 -0.055 -1.065 1.736 1.414 RESID 110 (L): -2.265 -0.118 0.519 -0.090 0.075 -0.611 RESID 111 (R): -3.886 -0.248 -0.321 0.583 0.107 -0.094 RESID 112 (D): -3.689 -0.032 0.844 -1.189 0.392 -0.241 RESID 113 (A): 1.820 -0.177 0.639 -0.308 1.258 0.422 RESID 114 (G): ----- ----- ----- 0.916 ----- ----- RESID 115 (I): 0.682 -0.260 ----- 0.723 -1.520 0.001 RESID 116 (T): -6.743 -0.100 ----- -1.021 1.669 -1.366 RESID 117 (R): 6.943 -0.020 -1.055 1.026 -3.821 -0.081 RESID 118 (N): -2.897 0.421 0.279 -1.092 -0.164 -1.478 RESID 119 (V): -3.663 -0.333 -0.367 -0.316 1.487 0.058 RESID 120 (L): -1.705 0.141 -0.181 -0.004 0.553 0.423 RESID 121 (I): 5.720 -0.279 -1.336 3.119 2.364 0.385 RESID 122 (D): -1.582 -0.403 -0.260 -0.327 -0.271 0.116 RESID 123 (R): -4.618 0.011 0.677 -1.303 0.517 -0.914 RESID 124 (E): -0.282 0.057 -1.206 -0.799 0.681 0.058 RESID 125 (G): -0.969 ----- 0.510 0.258 ----- -0.007 RESID 126 (K): 1.568 -0.239 0.833 0.116 -1.260 0.108 RESID 127 (I): 0.801 -0.537 1.500 1.387 -0.296 -0.249 RESID 128 (V): -1.118 0.301 0.789 -0.058 1.017 0.521 RESID 129 (K): -0.042 -0.243 -1.618 2.527 3.065 0.259 RESID 130 (L): -2.639 0.508 0.404 -0.668 1.994 -0.489 RESID 131 (T): -7.131 0.444 2.204 -0.369 -1.019 0.429 RESID 132 (R): ----- 0.097 ----- 0.838 0.527 ----- RESID 133 (L): 1.262 0.289 ----- 0.349 1.674 -0.613 RESID 134 (Y): -1.555 0.788 ----- -2.226 -0.008 -0.390 RESID 135 (N): ----- -0.166 ----- 0.337 -0.840 ----- RESID 136 (E): ----- 0.167 0.726 0.441 0.238 ----- RESID 137 (E): 2.531 0.069 0.642 0.511 0.281 -0.148 RESID 138 (E): 1.926 0.104 1.611 0.121 1.335 0.284 RESID 139 (F): 2.101 -0.021 0.416 1.312 0.586 0.627 RESID 140 (A): -1.422 0.265 1.843 -0.261 -0.165 0.331 RESID 141 (S): -1.195 0.144 0.270 -1.178 -0.241 -0.003 RESID 142 (L): 3.801 0.059 -1.354 0.702 -0.123 -0.514 RESID 143 (V): 0.221 -0.256 0.013 0.402 1.684 -0.252 RESID 144 (Q): -0.384 0.075 0.333 0.962 4.711 0.211 RESID 145 (Q): -0.051 0.062 0.189 0.276 -1.032 -0.080 RESID 146 (I): -0.175 -0.219 -0.592 2.657 1.934 -0.504 RESID 147 (N): -2.139 -0.018 0.885 -0.168 -0.084 0.033 RESID 148 (E): -1.488 -0.230 1.476 1.014 0.664 0.466 RESID 149 (M): -0.215 -0.149 1.540 1.668 3.062 0.507 RESID 150 (L): 1.506 -0.019 0.173 -0.440 -0.019 0.010 RESID 151 (K): 3.108 -0.182 0.125 1.406 -0.655 0.302 RESID 152 (E): 0.889 0.356 1.684 -0.543 1.549 -0.760 RESID 153 (G): -0.041 ----- -0.898 0.195 ----- 0.250 RESID 158 (H): ----- -0.119 0.141 0.652 0.760 ----- DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 137 Average Difference: 0.355 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 164 Average Difference: -0.004 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 142 Average Difference: -0.267 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 152 Average Difference: -0.242 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 140 Average Difference: -0.361 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 137 Average Difference: 0.005 +/- 0.649 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.471 -0.541 RESID 3 (L): CA 58.669 58.669 54.837 3.833 RESID 3 (L): CB 42.010 42.010 42.255 -0.245 RESID 4 (G): C 173.604 173.604 173.747 -0.143 RESID 4 (G): CA 46.072 46.072 46.158 -0.086 RESID 5 (Y): N 116.195 116.195 120.323 -4.128 RESID 5 (Y): HA 4.769 4.769 4.565 0.204 RESID 5 (Y): C 177.898 177.898 176.712 1.186 RESID 5 (Y): CA 60.102 60.102 59.537 0.565 RESID 5 (Y): CB 39.615 39.615 38.463 1.152 RESID 5 (Y): H 7.849 7.849 7.707 0.142 RESID 6 (I): N 115.338 115.338 119.653 -4.315 RESID 6 (I): HA 4.514 4.514 4.390 0.124 RESID 6 (I): C 175.977 175.977 175.566 0.411 RESID 6 (I): CA 61.623 61.623 61.479 0.144 RESID 6 (I): CB 38.270 38.270 38.746 -0.476 RESID 6 (I): H 8.687 8.687 8.282 0.405 RESID 7 (V): N 113.122 113.122 117.407 -4.285 RESID 7 (V): HA 4.730 4.730 4.587 0.143 RESID 7 (V): C 174.331 174.331 174.941 -0.610 RESID 7 (V): CA 58.867 58.867 60.102 -1.236 RESID 7 (V): CB 34.475 34.475 34.505 -0.031 RESID 7 (V): H 6.845 6.845 7.390 -0.545 RESID 8 (R): N 117.597 117.597 123.000 -5.403 RESID 8 (R): HA 4.539 4.539 4.629 -0.090 RESID 8 (R): C 175.618 175.618 175.805 -0.187 RESID 8 (R): CA 53.717 53.717 53.566 0.152 RESID 8 (R): CB 34.126 34.126 33.244 0.882 RESID 8 (R): H 7.978 7.978 8.884 -0.906 RESID 9 (I): N 118.377 118.377 120.889 -2.512 RESID 9 (I): HA 3.465 3.465 3.793 -0.328 RESID 9 (I): C 177.771 177.771 177.378 0.393 RESID 9 (I): CA 62.350 62.350 63.115 -0.765 RESID 9 (I): CB 37.049 37.049 37.260 -0.211 RESID 9 (I): H 8.085 8.085 8.460 -0.375 RESID 10 (G): N 115.204 115.204 115.232 -0.028 RESID 10 (G): C 174.235 174.235 174.146 0.089 RESID 10 (G): CA 44.763 44.763 44.738 0.025 RESID 10 (G): H 9.149 9.149 9.063 0.086 RESID 11 (E): N 119.157 119.157 120.532 -1.375 RESID 11 (E): HA 4.392 4.392 4.508 -0.116 RESID 11 (E): C 176.729 176.729 175.789 0.940 RESID 11 (E): CA 55.108 55.108 55.339 -0.231 RESID 11 (E): CB 31.473 31.473 30.731 0.742 RESID 11 (E): H 7.631 7.631 7.694 -0.063 RESID 12 (M): N 119.646 119.646 118.544 1.102 RESID 12 (M): HA 4.593 4.593 4.656 -0.063 RESID 12 (M): C 177.162 177.162 176.325 0.837 RESID 12 (M): CA 54.475 54.475 54.621 -0.146 RESID 12 (M): CB 30.749 30.749 33.914 -3.165 RESID 12 (M): H 8.566 8.566 8.341 0.225 RESID 13 (A): N 129.735 129.735 125.849 3.886 RESID 13 (A): HA 4.293 4.293 4.625 -0.332 RESID 13 (A): C 175.992 175.992 175.597 0.395 RESID 13 (A): CA 50.676 50.676 50.090 0.586 RESID 13 (A): CB 18.125 18.125 18.810 -0.685 RESID 13 (A): H 8.626 8.626 8.754 -0.128 RESID 14 (P): HA 4.253 4.253 4.336 -0.083 RESID 14 (P): C 176.066 176.066 175.828 0.238 RESID 14 (P): CA 63.478 63.478 62.818 0.660 RESID 14 (P): CB 32.987 32.987 31.960 1.027 RESID 15 (D): N 123.075 123.075 122.518 0.557 RESID 15 (D): HA 4.700 4.700 4.476 0.224 RESID 15 (D): C 176.067 176.067 175.691 0.376 RESID 15 (D): CA 53.628 53.628 54.739 -1.111 RESID 15 (D): CB 41.613 41.613 42.042 -0.430 RESID 15 (D): H 8.373 8.373 8.260 0.113 RESID 16 (F): N 114.256 114.256 118.432 -4.176 RESID 16 (F): HA 4.869 4.869 4.891 -0.022 RESID 16 (F): C 173.028 173.028 173.323 -0.295 RESID 16 (F): CA 56.721 56.721 56.161 0.560 RESID 16 (F): CB 40.560 40.560 41.613 -1.053 RESID 16 (F): H 7.950 7.950 7.890 0.060 RESID 17 (T): N 116.459 116.459 117.214 -0.755 RESID 17 (T): HA 5.244 5.244 5.234 0.010 RESID 17 (T): C 172.722 172.722 173.879 -1.157 RESID 17 (T): CA 62.061 62.061 62.281 -0.220 RESID 17 (T): CB 70.882 70.882 69.371 1.511 RESID 17 (T): H 8.596 8.596 8.581 0.015 RESID 18 (I): N 128.165 128.165 127.751 0.414 RESID 18 (I): HA 4.995 4.995 4.654 0.341 RESID 18 (I): C 172.309 172.309 173.825 -1.516 RESID 18 (I): CA 59.123 59.123 59.288 -0.166 RESID 18 (I): CB 43.984 43.984 41.882 2.102 RESID 18 (I): H 9.574 9.574 9.347 0.227 RESID 19 (T): N 124.473 124.473 124.846 -0.373 RESID 19 (T): HA 4.821 4.821 4.671 0.150 RESID 19 (T): C 174.104 174.104 174.217 -0.113 RESID 19 (T): CA 62.316 62.316 62.321 -0.004 RESID 19 (T): CB 69.287 69.287 69.137 0.150 RESID 19 (T): H 9.081 9.081 8.782 0.299 RESID 20 (L): N 125.167 125.167 126.957 -1.790 RESID 20 (L): HA 5.082 5.082 4.757 0.325 RESID 20 (L): C 181.023 181.023 179.344 1.679 RESID 20 (L): CA 54.191 54.191 54.557 -0.366 RESID 20 (L): CB 42.219 42.219 42.861 -0.642 RESID 20 (L): H 9.227 9.227 8.878 0.349 RESID 21 (T): N 109.887 109.887 113.949 -4.062 RESID 21 (T): HA 3.831 3.831 4.035 -0.204 RESID 21 (T): C 174.716 174.716 175.084 -0.368 RESID 21 (T): CA 64.992 64.992 65.609 -0.617 RESID 21 (T): CB 68.529 68.529 68.687 -0.158 RESID 21 (T): H 8.603 8.603 8.663 -0.060 RESID 22 (D): N 117.311 117.311 117.803 -0.492 RESID 22 (D): HA 4.594 4.594 4.626 -0.032 RESID 22 (D): C 177.771 177.771 176.692 1.079 RESID 22 (D): CA 53.173 53.173 53.173 -0.000 RESID 22 (D): CB 40.449 40.449 39.404 1.045 RESID 22 (D): H 7.530 7.530 7.930 -0.400 RESID 23 (G): N 108.847 108.847 109.208 -0.361 RESID 23 (G): C 174.806 174.806 173.954 0.852 RESID 23 (G): CA 45.028 45.028 45.472 -0.444 RESID 23 (G): H 8.203 8.203 7.940 0.263 RESID 24 (K): N 122.092 122.092 120.656 1.436 RESID 24 (K): HA 4.267 4.267 4.514 -0.247 RESID 24 (K): C 175.350 175.350 175.733 -0.383 RESID 24 (K): CA 57.060 57.060 54.306 2.754 RESID 24 (K): CB 33.271 33.271 32.641 0.630 RESID 24 (K): H 7.881 7.881 8.100 -0.219 RESID 25 (Q): N 119.585 119.585 126.164 -6.579 RESID 25 (Q): HA 5.561 5.561 5.087 0.474 RESID 25 (Q): C 176.631 176.631 175.996 0.635 RESID 25 (Q): CA 54.572 54.572 55.575 -1.003 RESID 25 (Q): CB 31.621 31.621 29.308 2.313 RESID 25 (Q): H 8.365 8.365 8.827 -0.462 RESID 26 (V): N 123.115 123.115 121.168 1.947 RESID 26 (V): HA 4.466 4.466 4.648 -0.182 RESID 26 (V): C 174.390 174.390 174.082 0.308 RESID 26 (V): CA 61.142 61.142 59.390 1.752 RESID 26 (V): CB 35.962 35.962 35.044 0.918 RESID 26 (V): H 9.069 9.069 9.001 0.068 RESID 27 (T): N 122.509 122.509 118.255 4.254 RESID 27 (T): HA 5.437 5.437 5.138 0.299 RESID 27 (T): C 176.330 176.330 175.906 0.424 RESID 27 (T): CA 60.068 60.068 60.139 -0.071 RESID 27 (T): CB 70.655 70.655 71.226 -0.571 RESID 27 (T): H 8.256 8.256 7.936 0.320 RESID 28 (L): N 131.816 131.816 125.080 6.736 RESID 28 (L): HA 3.607 3.607 3.728 -0.121 RESID 28 (L): C 180.093 180.093 178.337 1.756 RESID 28 (L): CA 59.264 59.264 57.876 1.388 RESID 28 (L): CB 39.396 39.396 41.732 -2.336 RESID 28 (L): H 8.311 8.311 8.680 -0.369 RESID 29 (S): N 114.727 114.727 114.464 0.263 RESID 29 (S): HA 4.003 4.003 4.195 -0.192 RESID 29 (S): C 177.762 177.762 176.321 1.441 RESID 29 (S): CA 60.896 60.896 61.173 -0.277 RESID 29 (S): CB 61.091 61.091 62.707 -1.616 RESID 29 (S): H 9.491 9.491 8.701 0.790 RESID 30 (S): N 119.100 119.100 116.487 2.613 RESID 30 (S): HA 4.476 4.476 4.371 0.105 RESID 30 (S): C 175.104 175.104 174.989 0.115 RESID 30 (S): CA 60.661 60.661 60.718 -0.057 RESID 30 (S): CB 63.174 63.174 63.232 -0.058 RESID 30 (S): H 7.878 7.878 7.852 0.026 RESID 31 (L): N 121.415 121.415 119.274 2.141 RESID 31 (L): HA 4.258 4.258 4.460 -0.202 RESID 31 (L): C 175.710 175.710 175.797 -0.087 RESID 31 (L): CA 53.804 53.804 53.752 0.053 RESID 31 (L): CB 41.285 41.285 42.816 -1.530 RESID 31 (L): H 8.026 8.026 7.662 0.364 RESID 32 (R): N 119.061 119.061 119.989 -0.928 RESID 32 (R): HA 4.411 4.411 4.079 0.332 RESID 32 (R): C 177.585 177.585 177.178 0.407 RESID 32 (R): CA 57.590 57.590 57.358 0.232 RESID 32 (R): CB 29.497 29.497 29.673 -0.176 RESID 32 (R): H 6.788 6.788 7.011 -0.223 RESID 33 (G): N 114.033 114.033 112.982 1.051 RESID 33 (G): C 173.456 173.456 173.388 0.068 RESID 33 (G): CA 44.684 44.684 44.980 -0.296 RESID 33 (G): H 9.120 9.120 8.768 0.352 RESID 34 (K): N 120.270 120.270 118.847 1.423 RESID 34 (K): HA 4.606 4.606 4.906 -0.300 RESID 34 (K): C 175.350 175.350 175.799 -0.449 RESID 34 (K): CA 54.786 54.786 54.109 0.677 RESID 34 (K): CB 34.125 34.125 35.698 -1.573 RESID 34 (K): H 8.146 8.146 7.537 0.609 RESID 35 (V): N 122.059 122.059 123.876 -1.817 RESID 35 (V): HA 4.020 4.020 4.256 -0.236 RESID 35 (V): C 174.699 174.699 173.661 1.038 RESID 35 (V): CA 63.108 63.108 61.651 1.457 RESID 35 (V): CB 33.022 33.022 32.197 0.825 RESID 35 (V): H 8.757 8.757 8.736 0.021 RESID 36 (V): N 125.815 125.815 129.598 -3.783 RESID 36 (V): HA 4.856 4.856 4.723 0.134 RESID 36 (V): C 174.622 174.622 174.410 0.212 RESID 36 (V): CA 60.078 60.078 60.191 -0.113 RESID 36 (V): CB 35.605 35.605 33.510 2.095 RESID 36 (V): H 8.485 8.485 8.542 -0.057 RESID 37 (M): N 126.478 126.478 128.209 -1.731 RESID 37 (M): HA 5.383 5.383 5.073 0.310 RESID 37 (M): C 173.473 173.473 173.862 -0.389 RESID 37 (M): CA 53.661 53.661 54.483 -0.822 RESID 37 (M): CB 35.948 35.948 34.947 1.001 RESID 37 (M): H 8.694 8.694 8.722 -0.028 RESID 38 (L): N 124.275 124.275 126.903 -2.628 RESID 38 (L): HA 5.100 5.100 5.485 -0.385 RESID 38 (L): C 175.828 175.828 175.339 0.489 RESID 38 (L): CA 52.144 52.144 52.746 -0.602 RESID 38 (L): CB 42.898 42.898 44.890 -1.992 RESID 38 (L): H 9.181 9.181 9.248 -0.067 RESID 39 (Q): N 124.390 124.390 118.881 5.509 RESID 39 (Q): HA 5.369 5.369 4.904 0.465 RESID 39 (Q): C 175.696 175.696 173.921 1.775 RESID 39 (Q): CA 54.025 54.025 53.620 0.405 RESID 39 (Q): CB 28.735 28.735 32.386 -3.651 RESID 39 (Q): H 8.325 8.325 8.173 0.152 RESID 40 (F): N 128.800 128.800 124.047 4.753 RESID 40 (F): HA 5.182 5.182 5.790 -0.608 RESID 40 (F): C 175.432 175.432 175.859 -0.427 RESID 40 (F): CA 59.370 59.370 57.316 2.054 RESID 40 (F): CB 39.256 39.256 40.116 -0.860 RESID 40 (F): H 8.899 8.899 9.133 -0.234 RESID 41 (T): N 117.616 117.616 115.904 1.712 RESID 41 (T): HA 5.274 5.274 4.690 0.584 RESID 41 (T): C 170.795 170.795 172.151 -1.356 RESID 41 (T): CA 59.448 59.448 58.821 0.627 RESID 41 (T): CB 70.892 70.892 71.492 -0.600 RESID 41 (T): H 8.589 8.589 8.904 -0.315 RESID 42 (A): N 122.005 122.005 121.255 0.750 RESID 42 (A): HA 4.162 4.162 4.795 -0.633 RESID 42 (A): C 177.618 177.618 177.010 0.608 RESID 42 (A): CA 52.454 52.454 50.465 1.989 RESID 42 (A): CB 20.704 20.704 20.861 -0.157 RESID 42 (A): H 7.201 7.201 7.863 -0.662 RESID 43 (S): N 117.426 117.426 116.204 1.222 RESID 43 (S): HA 1.542 1.542 3.101 -1.559 RESID 43 (S): C 174.845 174.845 174.825 0.020 RESID 43 (S): CA 60.202 60.202 60.939 -0.737 RESID 43 (S): CB 63.040 63.040 63.332 -0.292 RESID 43 (S): H 9.472 9.472 8.557 0.915 RESID 44 (W): N 116.512 116.512 116.050 0.462 RESID 44 (W): HA 4.495 4.495 4.898 -0.403 RESID 44 (W): C 176.297 176.297 175.233 1.064 RESID 44 (W): CA 53.405 53.405 54.177 -0.772 RESID 44 (W): CB 29.450 29.450 28.974 0.476 RESID 44 (W): H 6.345 6.345 6.618 -0.273 RESID 45 (C): N 125.015 125.015 122.218 2.797 RESID 45 (C): HA 4.501 4.501 4.452 0.049 RESID 45 (C): C 176.409 176.409 176.172 0.237 RESID 45 (C): CA 58.904 58.904 59.224 -0.320 RESID 45 (C): CB 28.203 28.203 27.610 0.593 RESID 45 (C): H 6.982 6.982 7.302 -0.320 RESID 46 (G): CA 47.225 47.225 46.929 0.296 RESID 47 (V): HA 3.804 3.804 3.874 -0.070 RESID 47 (V): CA 66.661 66.661 64.948 1.713 RESID 47 (V): CB 31.506 31.506 31.634 -0.128 RESID 48 (C): HA 3.875 3.875 4.568 -0.693 RESID 48 (C): C 177.961 177.961 176.575 1.386 RESID 48 (C): CA 65.053 65.053 61.048 4.005 RESID 48 (C): CB 28.741 28.741 25.687 3.054 RESID 49 (R): N 115.039 115.039 119.054 -4.015 RESID 49 (R): HA 3.898 3.898 4.016 -0.118 RESID 49 (R): C 177.871 177.871 176.540 1.331 RESID 49 (R): CA 59.837 59.837 58.486 1.351 RESID 49 (R): CB 30.585 30.585 29.720 0.865 RESID 49 (R): H 7.658 7.658 7.646 0.012 RESID 50 (K): N 117.909 117.909 117.416 0.493 RESID 50 (K): HA 4.098 4.098 4.079 0.019 RESID 50 (K): C 177.723 177.723 178.146 -0.423 RESID 50 (K): CA 58.198 58.198 58.585 -0.387 RESID 50 (K): CB 32.803 32.803 32.966 -0.163 RESID 50 (K): H 7.385 7.385 7.686 -0.301 RESID 51 (E): N 117.196 117.196 119.432 -2.236 RESID 51 (E): HA 3.453 3.453 3.663 -0.210 RESID 51 (E): C 179.194 179.194 178.996 0.198 RESID 51 (E): CA 57.754 57.754 59.064 -1.310 RESID 51 (E): CB 29.825 29.825 29.151 0.674 RESID 51 (E): H 7.764 7.764 7.550 0.214 RESID 52 (M): N 118.785 118.785 119.686 -0.901 RESID 52 (M): HA 3.979 3.979 4.614 -0.635 RESID 52 (M): C 174.346 174.346 175.729 -1.383 RESID 52 (M): CA 62.384 62.384 61.358 1.026 RESID 52 (M): CB 32.805 32.805 30.607 2.199 RESID 52 (M): H 8.100 8.100 8.496 -0.396 RESID 53 (P): HA 4.299 4.299 4.282 0.017 RESID 53 (P): C 179.242 179.242 179.488 -0.246 RESID 53 (P): CA 65.708 65.708 65.740 -0.032 RESID 53 (P): CB 31.570 31.570 31.259 0.311 RESID 54 (F): N 116.067 116.067 117.994 -1.927 RESID 54 (F): HA 4.372 4.372 4.246 0.126 RESID 54 (F): C 178.283 178.283 178.144 0.139 RESID 54 (F): CA 61.249 61.249 62.897 -1.648 RESID 54 (F): CB 38.366 38.366 38.752 -0.386 RESID 54 (F): H 7.251 7.251 7.641 -0.390 RESID 55 (I): N 122.051 122.051 120.450 1.601 RESID 55 (I): HA 3.746 3.746 3.929 -0.183 RESID 55 (I): C 179.005 179.005 178.113 0.892 RESID 55 (I): CA 66.678 66.678 66.214 0.464 RESID 55 (I): CB 37.449 37.449 37.960 -0.511 RESID 55 (I): H 7.935 7.935 9.098 -1.163 RESID 56 (E): N 120.941 120.941 119.026 1.915 RESID 56 (E): HA 4.578 4.578 4.305 0.273 RESID 56 (E): C 177.034 177.034 178.922 -1.888 RESID 56 (E): CA 59.607 59.607 59.751 -0.144 RESID 56 (E): CB 29.640 29.640 28.936 0.705 RESID 56 (E): H 8.657 8.657 8.855 -0.198 RESID 57 (K): N 114.712 114.712 119.519 -4.807 RESID 57 (K): HA 4.165 4.165 4.154 0.011 RESID 57 (K): C 177.831 177.831 177.941 -0.110 RESID 57 (K): CA 59.905 59.905 59.569 0.336 RESID 57 (K): CB 33.873 33.873 32.522 1.351 RESID 57 (K): H 7.719 7.719 7.677 0.042 RESID 58 (D): N 114.953 114.953 117.768 -2.815 RESID 58 (D): HA 4.843 4.843 4.734 0.109 RESID 58 (D): C 176.515 176.515 177.985 -1.470 RESID 58 (D): CA 56.125 56.125 55.948 0.177 RESID 58 (D): CB 42.087 42.087 42.153 -0.066 RESID 58 (D): H 8.783 8.783 8.054 0.729 RESID 59 (I): N 115.807 115.807 121.668 -5.861 RESID 59 (I): HA 4.268 4.268 3.902 0.366 RESID 59 (I): C 176.369 176.369 177.945 -1.576 RESID 59 (I): CA 63.757 63.757 64.975 -1.218 RESID 59 (I): CB 40.396 40.396 38.235 2.161 RESID 59 (I): H 7.455 7.455 7.890 -0.435 RESID 60 (W): N 120.937 120.937 121.122 -0.185 RESID 60 (W): HA 4.727 4.727 4.401 0.326 RESID 60 (W): C 177.428 177.428 178.097 -0.669 RESID 60 (W): CA 60.644 60.644 60.546 0.098 RESID 60 (W): CB 30.907 30.907 30.529 0.378 RESID 60 (W): H 9.012 9.012 8.400 0.612 RESID 61 (L): N 113.624 113.624 119.815 -6.191 RESID 61 (L): HA 3.572 3.572 3.714 -0.142 RESID 61 (L): C 179.473 179.473 178.976 0.497 RESID 61 (L): CA 57.569 57.569 57.924 -0.355 RESID 61 (L): CB 41.040 41.040 41.122 -0.082 RESID 61 (L): H 9.210 9.210 8.138 1.072 RESID 62 (K): N 112.991 112.991 114.664 -1.673 RESID 62 (K): HA 3.889 3.889 3.951 -0.062 RESID 62 (K): C 178.111 178.111 177.301 0.810 RESID 62 (K): CA 56.667 56.667 57.282 -0.615 RESID 62 (K): CB 31.651 31.651 32.323 -0.672 RESID 62 (K): H 6.216 6.216 8.260 -2.044 RESID 63 (H): N 114.656 114.656 114.188 0.468 RESID 63 (H): HA 4.943 4.943 4.604 0.339 RESID 63 (H): C 177.057 177.057 175.365 1.692 RESID 63 (H): CA 56.133 56.133 55.594 0.539 RESID 63 (H): CB 33.235 33.235 31.456 1.779 RESID 63 (H): H 7.067 7.067 7.509 -0.442 RESID 64 (K): N 119.155 119.155 119.779 -0.624 RESID 64 (K): HA 3.513 3.513 3.854 -0.341 RESID 64 (K): C 177.074 177.074 177.138 -0.064 RESID 64 (K): CA 59.166 59.166 59.713 -0.547 RESID 64 (K): CB 28.740 28.740 31.346 -2.606 RESID 64 (K): H 8.114 8.114 7.797 0.317 RESID 65 (D): N 117.882 117.882 116.055 1.827 RESID 65 (D): HA 4.714 4.714 4.489 0.225 RESID 65 (D): C 175.195 175.195 178.084 -2.889 RESID 65 (D): CA 54.204 54.204 55.118 -0.914 RESID 65 (D): CB 40.564 40.564 40.962 -0.398 RESID 65 (D): H 7.963 7.963 8.080 -0.117 RESID 66 (N): N 122.091 122.091 118.283 3.808 RESID 66 (N): HA 4.659 4.659 4.286 0.373 RESID 66 (N): C 176.046 176.046 175.001 1.045 RESID 66 (N): CA 52.799 52.799 55.675 -2.876 RESID 66 (N): CB 39.054 39.054 37.727 1.327 RESID 66 (N): H 8.184 8.184 8.509 -0.325 RESID 67 (A): N 128.893 128.893 119.578 9.315 RESID 67 (A): HA 4.295 4.295 4.205 0.090 RESID 67 (A): C 177.886 177.886 175.814 2.072 RESID 67 (A): CA 54.049 54.049 52.881 1.168 RESID 67 (A): CB 18.549 18.549 19.059 -0.510 RESID 67 (A): H 8.806 8.806 8.446 0.360 RESID 68 (D): N 116.612 116.612 118.403 -1.791 RESID 68 (D): HA 4.823 4.823 4.905 -0.082 RESID 68 (D): C 173.310 173.310 174.878 -1.568 RESID 68 (D): CA 54.202 54.202 54.413 -0.211 RESID 68 (D): CB 40.892 40.892 43.150 -2.258 RESID 68 (D): H 8.759 8.759 8.363 0.396 RESID 69 (F): N 119.640 119.640 121.454 -1.814 RESID 69 (F): HA 5.741 5.741 5.302 0.439 RESID 69 (F): C 173.860 173.860 173.200 0.660 RESID 69 (F): CA 56.192 56.192 56.202 -0.010 RESID 69 (F): CB 43.496 43.496 42.671 0.825 RESID 69 (F): H 7.912 7.912 7.826 0.086 RESID 70 (A): N 130.226 130.226 127.300 2.926 RESID 70 (A): HA 4.321 4.321 4.677 -0.356 RESID 70 (A): C 171.945 171.945 174.200 -2.255 RESID 70 (A): CA 51.573 51.573 51.000 0.573 RESID 70 (A): CB 23.273 23.273 22.604 0.669 RESID 70 (A): H 8.298 8.298 8.239 0.059 RESID 71 (L): N 122.090 122.090 123.266 -1.176 RESID 71 (L): HA 5.120 5.120 5.115 0.005 RESID 71 (L): C 174.836 174.836 175.079 -0.243 RESID 71 (L): CA 53.348 53.348 54.121 -0.773 RESID 71 (L): CB 46.617 46.617 45.465 1.151 RESID 71 (L): H 7.217 7.217 8.553 -1.336 RESID 72 (I): N 123.189 123.189 124.382 -1.193 RESID 72 (I): HA 4.336 4.336 4.555 -0.219 RESID 72 (I): C 175.377 175.377 174.491 0.886 RESID 72 (I): CA 60.236 60.236 60.004 0.232 RESID 72 (I): CB 42.355 42.355 42.569 -0.214 RESID 72 (I): H 8.211 8.211 9.083 -0.872 RESID 73 (G): N 114.189 114.189 113.529 0.660 RESID 73 (G): C 172.626 172.626 172.693 -0.067 RESID 73 (G): CA 44.213 44.213 43.527 0.686 RESID 73 (G): H 9.202 9.202 8.639 0.563 RESID 74 (I): N 126.577 126.577 124.577 2.000 RESID 74 (I): HA 3.873 3.873 4.745 -0.872 RESID 74 (I): C 174.792 174.792 174.200 0.592 RESID 74 (I): CA 61.660 61.660 60.360 1.300 RESID 74 (I): CB 37.394 37.394 40.120 -2.726 RESID 74 (I): H 9.279 9.279 9.148 0.131 RESID 75 (D): N 129.040 129.040 128.641 0.399 RESID 75 (D): HA 5.213 5.213 5.064 0.149 RESID 75 (D): C 175.696 175.696 174.683 1.013 RESID 75 (D): CA 52.425 52.425 52.977 -0.552 RESID 75 (D): CB 41.673 41.673 43.810 -2.137 RESID 75 (D): H 8.592 8.592 9.165 -0.573 RESID 76 (R): N 128.762 128.762 126.656 2.106 RESID 76 (R): HA 4.346 4.346 4.343 0.003 RESID 76 (R): C 174.562 174.562 176.911 -2.349 RESID 76 (R): CA 58.885 58.885 55.817 3.068 RESID 76 (R): CB 32.732 32.732 31.251 1.481 RESID 76 (R): H 8.842 8.842 8.438 0.404 RESID 77 (D): N 128.451 128.451 124.682 3.769 RESID 77 (D): HA 4.473 4.473 4.385 0.088 RESID 77 (D): C 173.969 173.969 176.120 -2.151 RESID 77 (D): CA 56.139 56.139 57.656 -1.516 RESID 77 (D): CB 42.541 42.541 40.149 2.392 RESID 77 (D): H 8.256 8.256 9.220 -0.964 RESID 78 (E): N 114.796 114.796 121.386 -6.590 RESID 78 (E): HA 5.060 5.060 4.423 0.637 RESID 78 (E): C 174.225 174.225 174.885 -0.660 RESID 78 (E): CA 54.220 54.220 55.383 -1.163 RESID 78 (E): CB 32.842 32.842 29.059 3.783 RESID 78 (E): H 8.010 8.010 7.954 0.056 RESID 79 (P): HA 4.579 4.579 4.686 -0.107 RESID 79 (P): C 177.508 177.508 177.529 -0.021 RESID 79 (P): CA 62.067 62.067 61.884 0.183 RESID 79 (P): CB 33.096 33.096 32.784 0.312 RESID 80 (L): N 122.209 122.209 121.179 1.030 RESID 80 (L): HA 3.927 3.927 3.971 -0.044 RESID 80 (L): C 177.847 177.847 178.424 -0.577 RESID 80 (L): CA 59.188 59.188 59.379 -0.191 RESID 80 (L): CB 42.001 42.001 41.650 0.351 RESID 80 (L): H 8.943 8.943 8.426 0.517 RESID 81 (E): N 115.361 115.361 117.810 -2.449 RESID 81 (E): HA 3.999 3.999 4.098 -0.099 RESID 81 (E): C 180.044 180.044 178.467 1.577 RESID 81 (E): CA 60.552 60.552 59.221 1.331 RESID 81 (E): CB 28.723 28.723 28.100 0.623 RESID 81 (E): H 9.534 9.534 8.695 0.839 RESID 82 (K): N 118.582 118.582 119.013 -0.431 RESID 82 (K): HA 4.183 4.183 4.127 0.056 RESID 82 (K): C 179.226 179.226 179.092 0.134 RESID 82 (K): CA 58.248 58.248 58.832 -0.584 RESID 82 (K): CB 32.912 32.912 31.731 1.181 RESID 82 (K): H 7.332 7.332 8.121 -0.789 RESID 83 (V): N 122.971 122.971 120.047 2.924 RESID 83 (V): HA 3.554 3.554 3.739 -0.185 RESID 83 (V): C 178.331 178.331 178.747 -0.416 RESID 83 (V): CA 67.063 67.063 66.581 0.482 RESID 83 (V): CB 31.497 31.497 31.468 0.029 RESID 83 (V): H 7.743 7.743 7.755 -0.012 RESID 84 (L): N 119.209 119.209 120.373 -1.164 RESID 84 (L): HA 4.030 4.030 3.934 0.096 RESID 84 (L): C 180.647 180.647 178.794 1.853 RESID 84 (L): CA 57.975 57.975 58.350 -0.375 RESID 84 (L): CB 42.010 42.010 40.921 1.089 RESID 84 (L): H 8.706 8.706 7.789 0.917 RESID 85 (A): N 120.801 120.801 122.141 -1.340 RESID 85 (A): HA 4.198 4.198 3.996 0.202 RESID 85 (A): C 180.253 180.253 179.088 1.165 RESID 85 (A): CA 54.947 54.947 55.155 -0.208 RESID 85 (A): CB 17.973 17.973 18.336 -0.363 RESID 85 (A): H 7.440 7.440 8.581 -1.141 RESID 86 (F): N 123.035 123.035 118.800 4.235 RESID 86 (F): HA 4.905 4.905 4.142 0.763 RESID 86 (F): C 179.015 179.015 176.410 2.605 RESID 86 (F): CA 56.648 56.648 60.583 -3.935 RESID 86 (F): CB 39.249 39.249 39.395 -0.146 RESID 86 (F): H 8.040 8.040 8.205 -0.165 RESID 87 (A): N 123.932 123.932 121.115 2.817 RESID 87 (A): HA 3.480 3.480 3.867 -0.387 RESID 87 (A): C 179.800 179.800 179.732 0.068 RESID 87 (A): CA 55.183 55.183 54.470 0.713 RESID 87 (A): CB 17.602 17.602 18.941 -1.339 RESID 87 (A): H 8.453 8.453 8.058 0.395 RESID 88 (K): N 116.535 116.535 116.818 -0.283 RESID 88 (K): HA 4.030 4.030 3.957 0.073 RESID 88 (K): C 179.562 179.562 177.901 1.661 RESID 88 (K): CA 59.063 59.063 58.561 0.502 RESID 88 (K): CB 32.466 32.466 31.984 0.482 RESID 88 (K): H 7.664 7.664 8.192 -0.528 RESID 89 (S): N 113.619 113.619 112.262 1.357 RESID 89 (S): HA 4.271 4.271 4.351 -0.080 RESID 89 (S): C 177.004 177.004 174.854 2.150 RESID 89 (S): CA 61.139 61.139 59.581 1.558 RESID 89 (S): CB 63.327 63.327 63.541 -0.214 RESID 89 (S): H 8.417 8.417 7.401 1.016 RESID 90 (T): N 109.601 109.601 110.050 -0.449 RESID 90 (T): HA 4.287 4.287 4.416 -0.129 RESID 90 (T): C 176.074 176.074 174.823 1.251 RESID 90 (T): CA 62.926 62.926 60.777 2.149 RESID 90 (T): CB 70.563 70.563 70.441 0.122 RESID 90 (T): H 7.710 7.710 7.681 0.029 RESID 91 (G): N 110.243 110.243 111.343 -1.100 RESID 91 (G): C 174.815 174.815 173.564 1.251 RESID 91 (G): CA 46.042 46.042 45.541 0.501 RESID 91 (G): H 7.609 7.609 7.680 -0.071 RESID 92 (V): N 112.099 112.099 121.191 -9.092 RESID 92 (V): HA 4.309 4.309 3.506 0.803 RESID 92 (V): C 178.372 178.372 175.452 2.920 RESID 92 (V): CA 60.696 60.696 63.014 -2.318 RESID 92 (V): CB 32.337 32.337 30.160 2.177 RESID 92 (V): H 7.046 7.046 7.773 -0.727 RESID 93 (T): N 114.289 114.289 117.805 -3.516 RESID 93 (T): HA 4.457 4.457 4.157 0.299 RESID 93 (T): C 175.115 175.115 173.467 1.648 RESID 93 (T): CA 61.280 61.280 63.999 -2.719 RESID 93 (T): CB 70.314 70.314 69.314 1.000 RESID 93 (T): H 10.844 10.844 8.544 2.300 RESID 94 (Y): N 122.050 122.050 118.455 3.595 RESID 94 (Y): HA 3.740 3.740 3.930 -0.190 RESID 94 (Y): C 171.563 171.563 172.737 -1.174 RESID 94 (Y): CA 53.080 53.080 52.854 0.226 RESID 94 (Y): CB 34.195 34.195 37.440 -3.245 RESID 94 (Y): H 6.391 6.391 6.931 -0.540 RESID 95 (P): HA 4.105 4.105 4.322 -0.217 RESID 95 (P): C 175.152 175.152 175.466 -0.314 RESID 95 (P): CA 63.799 63.799 62.630 1.169 RESID 95 (P): CB 32.919 32.919 32.682 0.237 RESID 96 (L): N 122.325 122.325 123.038 -0.713 RESID 96 (L): HA 5.143 5.143 5.045 0.098 RESID 96 (L): C 176.072 176.072 176.520 -0.448 RESID 96 (L): CA 52.794 52.794 53.467 -0.673 RESID 96 (L): CB 45.567 45.567 44.911 0.656 RESID 96 (L): H 8.256 8.256 8.298 -0.042 RESID 97 (G): N 107.295 107.295 107.558 -0.263 RESID 97 (G): C 171.546 171.546 172.351 -0.805 RESID 97 (G): CA 44.069 44.069 43.610 0.459 RESID 97 (G): H 9.177 9.177 9.076 0.101 RESID 98 (L): N 118.550 118.550 118.624 -0.074 RESID 98 (L): HA 4.872 4.872 5.146 -0.274 RESID 98 (L): C 176.132 176.132 175.055 1.077 RESID 98 (L): CA 54.460 54.460 53.635 0.825 RESID 98 (L): CB 43.567 43.567 43.512 0.055 RESID 98 (L): H 8.106 8.106 8.447 -0.341 RESID 99 (D): N 118.061 118.061 122.626 -4.565 RESID 99 (D): HA 5.403 5.403 5.208 0.195 RESID 99 (D): C 175.069 175.069 174.229 0.840 RESID 99 (D): CA 51.057 51.057 50.573 0.484 RESID 99 (D): CB 42.069 42.069 42.382 -0.313 RESID 99 (D): H 8.481 8.481 9.093 -0.612 RESID 100 (P): HA 4.564 4.564 4.469 0.095 RESID 100 (P): C 179.600 179.600 177.497 2.103 RESID 100 (P): CA 64.020 64.020 63.136 0.884 RESID 100 (P): CB 31.455 31.455 31.485 -0.030 RESID 101 (G): N 114.780 114.780 112.532 2.248 RESID 101 (G): C 173.600 173.600 174.256 -0.656 RESID 101 (G): CA 46.175 46.175 44.860 1.315 RESID 101 (G): H 9.045 9.045 8.493 0.552 RESID 102 (A): N 117.089 117.089 121.531 -4.442 RESID 102 (A): HA 4.376 4.376 4.226 0.150 RESID 102 (A): C 175.955 175.955 177.402 -1.447 RESID 102 (A): CA 52.693 52.693 52.659 0.034 RESID 102 (A): CB 18.256 18.256 17.296 0.960 RESID 102 (A): H 8.257 8.257 7.861 0.396 RESID 103 (D): N 118.691 118.691 119.343 -0.652 RESID 103 (D): HA 4.444 4.444 4.447 -0.003 RESID 103 (D): C 179.021 179.021 177.735 1.286 RESID 103 (D): CA 57.935 57.935 57.062 0.873 RESID 103 (D): CB 41.368 41.368 41.390 -0.022 RESID 103 (D): H 6.739 6.739 8.379 -1.640 RESID 104 (I): N 126.075 126.075 119.821 6.254 RESID 104 (I): HA 3.682 3.682 3.763 -0.081 RESID 104 (I): C 179.321 179.321 177.624 1.697 RESID 104 (I): CA 66.522 66.522 62.880 3.642 RESID 104 (I): CB 36.754 36.754 36.971 -0.217 RESID 104 (I): H 11.476 11.476 8.227 3.249 RESID 105 (F): N 124.513 124.513 119.915 4.598 RESID 105 (F): HA 3.646 3.646 3.614 0.032 RESID 105 (F): C 177.818 177.818 176.693 1.125 RESID 105 (F): CA 62.948 62.948 61.407 1.541 RESID 105 (F): CB 38.350 38.350 39.166 -0.816 RESID 105 (F): H 9.473 9.473 8.990 0.483 RESID 106 (A): N 115.835 115.835 119.852 -4.017 RESID 106 (A): HA 4.927 4.927 4.633 0.294 RESID 106 (A): C 179.271 179.271 178.631 0.640 RESID 106 (A): CA 52.672 52.672 53.853 -1.181 RESID 106 (A): CB 19.093 19.093 18.483 0.610 RESID 106 (A): H 8.418 8.418 7.829 0.589 RESID 107 (K): N 116.823 116.823 116.505 0.318 RESID 107 (K): HA 4.145 4.145 4.046 0.099 RESID 107 (K): C 176.006 176.006 176.915 -0.909 RESID 107 (K): CA 57.980 57.980 58.202 -0.222 RESID 107 (K): CB 33.041 33.041 32.502 0.539 RESID 107 (K): H 8.106 8.106 7.570 0.536 RESID 108 (Y): N 114.793 114.793 115.170 -0.377 RESID 108 (Y): HA 4.311 4.311 4.528 -0.217 RESID 108 (Y): C 176.010 176.010 174.103 1.907 RESID 108 (Y): CA 59.270 59.270 59.013 0.257 RESID 108 (Y): CB 40.965 40.965 41.681 -0.716 RESID 108 (Y): H 7.811 7.811 7.554 0.257 RESID 109 (A): N 125.709 125.709 118.631 7.078 RESID 109 (A): HA 4.760 4.760 4.925 -0.165 RESID 109 (A): C 174.711 174.711 174.818 -0.107 RESID 109 (A): CA 50.276 50.276 50.205 0.071 RESID 109 (A): CB 21.924 21.924 21.730 0.194 RESID 109 (A): H 8.595 8.595 7.960 0.635 RESID 110 (L): N 117.834 117.834 120.873 -3.039 RESID 110 (L): HA 4.137 4.137 4.271 -0.134 RESID 110 (L): C 179.153 179.153 178.612 0.541 RESID 110 (L): CA 55.164 55.164 55.106 0.058 RESID 110 (L): CB 42.292 42.292 42.407 -0.115 RESID 110 (L): H 7.814 7.814 8.139 -0.325 RESID 111 (R): N 119.787 119.787 122.908 -3.121 RESID 111 (R): HA 3.916 3.916 4.231 -0.315 RESID 111 (R): C 176.962 176.962 178.298 -1.336 RESID 111 (R): CA 60.538 60.538 60.109 0.429 RESID 111 (R): CB 30.424 30.424 30.141 0.283 RESID 111 (R): H 8.655 8.655 8.991 -0.336 RESID 112 (D): N 113.338 113.338 117.458 -4.120 RESID 112 (D): HA 4.662 4.662 4.684 -0.022 RESID 112 (D): C 176.387 176.387 176.406 -0.019 RESID 112 (D): CA 52.833 52.833 54.399 -1.566 RESID 112 (D): CB 40.135 40.135 40.814 -0.679 RESID 112 (D): H 8.205 8.205 8.525 -0.320 RESID 113 (A): N 122.885 122.885 123.674 -0.789 RESID 113 (A): HA 4.347 4.347 4.395 -0.048 RESID 113 (A): C 177.740 177.740 176.377 1.363 RESID 113 (A): CA 51.983 51.983 51.402 0.581 RESID 113 (A): CB 20.558 20.558 17.351 3.207 RESID 113 (A): H 7.919 7.919 7.700 0.219 RESID 114 (G): CA 45.480 45.480 44.684 0.796 RESID 115 (I): N 122.165 122.165 123.412 -1.247 RESID 115 (I): HA 4.119 4.119 4.092 0.027 RESID 115 (I): CA 60.788 60.788 61.882 -1.093 RESID 115 (I): CB 39.651 39.651 38.288 1.363 RESID 115 (I): H 8.253 8.253 8.436 -0.183 RESID 116 (T): N 110.198 110.198 115.046 -4.848 RESID 116 (T): HA 4.101 4.101 4.300 -0.199 RESID 116 (T): CA 62.947 62.947 62.812 0.135 RESID 116 (T): CB 69.031 69.031 68.463 0.568 RESID 116 (T): H 7.033 7.033 7.827 -0.794 RESID 117 (R): N 130.624 130.624 123.206 7.418 RESID 117 (R): HA 4.997 4.997 5.067 -0.070 RESID 117 (R): C 173.296 173.296 173.712 -0.416 RESID 117 (R): CA 56.468 56.468 55.593 0.875 RESID 117 (R): CB 31.949 31.949 33.038 -1.089 RESID 117 (R): H 8.250 8.250 7.819 0.431 RESID 118 (N): N 118.226 118.226 119.668 -1.442 RESID 118 (N): HA 6.127 6.127 5.514 0.613 RESID 118 (N): C 173.805 173.805 173.982 -0.177 RESID 118 (N): CA 51.759 51.759 52.870 -1.111 RESID 118 (N): CB 41.892 41.892 42.317 -0.425 RESID 118 (N): H 7.730 7.730 9.101 -1.371 RESID 119 (V): N 120.477 120.477 121.428 -0.951 RESID 119 (V): HA 4.766 4.766 4.875 -0.109 RESID 119 (V): C 173.809 173.809 174.016 -0.207 RESID 119 (V): CA 60.808 60.808 61.463 -0.655 RESID 119 (V): CB 35.887 35.887 34.393 1.494 RESID 119 (V): H 9.269 9.269 9.304 -0.035 RESID 120 (L): N 128.017 128.017 129.759 -1.742 RESID 120 (L): HA 5.350 5.350 4.900 0.450 RESID 120 (L): C 174.606 174.606 174.788 -0.182 RESID 120 (L): CA 53.563 53.563 53.686 -0.123 RESID 120 (L): CB 46.211 46.211 44.507 1.704 RESID 120 (L): H 8.829 8.829 8.807 0.022 RESID 121 (I): N 131.629 131.629 127.734 3.895 RESID 121 (I): HA 4.799 4.799 5.022 -0.223 RESID 121 (I): C 174.731 174.731 175.677 -0.946 RESID 121 (I): CA 60.450 60.450 60.174 0.276 RESID 121 (I): CB 41.651 41.651 39.458 2.193 RESID 121 (I): H 9.659 9.659 9.281 0.378 RESID 122 (D): N 124.197 124.197 127.287 -3.090 RESID 122 (D): HA 4.513 4.513 4.762 -0.249 RESID 122 (D): C 177.586 177.586 176.735 0.851 RESID 122 (D): CA 52.442 52.442 52.830 -0.388 RESID 122 (D): CB 41.476 41.476 43.300 -1.824 RESID 122 (D): H 9.128 9.128 8.807 0.321 RESID 123 (R): N 113.396 113.396 117.594 -4.198 RESID 123 (R): HA 4.186 4.186 4.261 -0.075 RESID 123 (R): C 178.717 178.717 178.447 0.270 RESID 123 (R): CA 58.243 58.243 59.076 -0.833 RESID 123 (R): CB 30.783 30.783 30.327 0.456 RESID 123 (R): H 7.870 7.870 8.669 -0.799 RESID 124 (E): N 117.427 117.427 117.666 -0.239 RESID 124 (E): HA 4.310 4.310 4.144 0.166 RESID 124 (E): C 176.034 176.034 177.194 -1.160 RESID 124 (E): CA 56.164 56.164 57.878 -1.714 RESID 124 (E): CB 30.541 30.541 30.314 0.227 RESID 124 (E): H 8.155 8.155 8.970 -0.815 RESID 125 (G): N 105.681 105.681 105.157 0.524 RESID 125 (G): C 174.204 174.204 173.452 0.752 RESID 125 (G): CA 45.160 45.160 44.735 0.425 RESID 125 (G): H 8.094 8.094 7.933 0.161 RESID 126 (K): N 122.326 122.326 120.527 1.799 RESID 126 (K): HA 4.647 4.647 5.006 -0.359 RESID 126 (K): C 176.390 176.390 175.652 0.738 RESID 126 (K): CA 55.393 55.393 54.882 0.511 RESID 126 (K): CB 33.569 33.569 35.047 -1.478 RESID 126 (K): H 8.502 8.502 8.921 -0.419 RESID 127 (I): N 121.946 121.946 122.409 -0.463 RESID 127 (I): HA 4.048 4.048 4.552 -0.504 RESID 127 (I): C 177.735 177.735 176.364 1.371 RESID 127 (I): CA 63.200 63.200 61.893 1.307 RESID 127 (I): CB 38.106 38.106 38.059 0.047 RESID 127 (I): H 8.739 8.739 9.115 -0.376 RESID 128 (V): N 122.026 122.026 124.245 -2.219 RESID 128 (V): HA 4.695 4.695 4.386 0.309 RESID 128 (V): C 175.968 175.968 175.232 0.736 RESID 128 (V): CA 61.535 61.535 60.953 0.582 RESID 128 (V): CB 33.996 33.996 32.311 1.685 RESID 128 (V): H 9.397 9.397 8.963 0.434 RESID 129 (K): N 121.635 121.635 120.329 1.306 RESID 129 (K): HA 4.359 4.359 4.474 -0.115 RESID 129 (K): C 172.896 172.896 173.772 -0.876 RESID 129 (K): CA 57.322 57.322 56.465 0.857 RESID 129 (K): CB 36.802 36.802 34.945 1.857 RESID 129 (K): H 7.708 7.708 7.347 0.361 RESID 130 (L): N 126.219 126.219 127.574 -1.355 RESID 130 (L): HA 5.140 5.140 5.407 -0.267 RESID 130 (L): C 176.956 176.956 176.364 0.592 RESID 130 (L): CA 53.572 53.572 53.310 0.262 RESID 130 (L): CB 44.700 44.700 43.622 1.078 RESID 130 (L): H 8.301 8.301 8.419 -0.118 RESID 131 (T): N 113.484 113.484 114.694 -1.210 RESID 131 (T): HA 5.136 5.136 4.756 0.380 RESID 131 (T): C 175.492 175.492 174.360 1.132 RESID 131 (T): CA 61.033 61.033 59.538 1.495 RESID 131 (T): CB 70.922 70.922 71.512 -0.590 RESID 131 (T): H 9.298 9.298 8.419 0.879 RESID 132 (R): HA 5.150 5.150 4.542 0.608 RESID 132 (R): CA 55.585 55.585 56.126 -0.541 RESID 132 (R): CB 33.035 33.035 29.563 3.472 RESID 133 (L): N 118.967 118.967 118.394 0.573 RESID 133 (L): HA 4.302 4.302 3.989 0.313 RESID 133 (L): CA 56.200 56.200 55.813 0.387 RESID 133 (L): CB 41.616 41.616 40.920 0.696 RESID 133 (L): H 8.167 8.167 8.149 0.018 RESID 134 (Y): N 124.816 124.816 123.092 1.724 RESID 134 (Y): HA 4.963 4.963 4.347 0.616 RESID 134 (Y): CA 57.154 57.154 57.990 -0.836 RESID 134 (Y): CB 38.948 38.948 37.684 1.264 RESID 134 (Y): H 7.805 7.805 8.493 -0.688 RESID 135 (N): HA 4.415 4.415 4.580 -0.165 RESID 135 (N): CA 51.995 51.995 52.031 -0.036 RESID 135 (N): CB 40.521 40.521 39.256 1.265 RESID 136 (E): HA 3.694 3.694 3.424 0.270 RESID 136 (E): C 178.797 178.797 178.487 0.310 RESID 136 (E): CA 61.052 61.052 59.979 1.073 RESID 136 (E): CB 29.353 29.353 29.502 -0.149 RESID 137 (E): N 120.717 120.717 118.265 2.452 RESID 137 (E): HA 4.176 4.176 4.144 0.032 RESID 137 (E): C 179.707 179.707 179.025 0.682 RESID 137 (E): CA 59.800 59.800 59.237 0.563 RESID 137 (E): CB 29.284 29.284 29.675 -0.392 RESID 137 (E): H 8.364 8.364 8.529 -0.165 RESID 138 (E): N 122.448 122.448 120.939 1.509 RESID 138 (E): HA 4.190 4.190 4.037 0.153 RESID 138 (E): C 179.927 179.927 179.043 0.884 RESID 138 (E): CA 59.129 59.129 58.830 0.299 RESID 138 (E): CB 30.064 30.064 29.540 0.524 RESID 138 (E): H 8.448 8.448 7.778 0.670 RESID 139 (F): N 122.454 122.454 120.328 2.126 RESID 139 (F): HA 4.171 4.171 4.142 0.029 RESID 139 (F): C 177.370 177.370 176.361 1.009 RESID 139 (F): CA 62.690 62.690 61.437 1.253 RESID 139 (F): CB 39.579 39.579 38.998 0.581 RESID 139 (F): H 8.895 8.895 8.744 0.151 RESID 140 (A): N 120.155 120.155 121.678 -1.523 RESID 140 (A): HA 4.100 4.100 3.857 0.243 RESID 140 (A): C 181.270 181.270 179.473 1.797 RESID 140 (A): CA 55.203 55.203 55.429 -0.226 RESID 140 (A): CB 17.716 17.716 17.890 -0.174 RESID 140 (A): H 8.240 8.240 7.739 0.501 RESID 141 (S): N 114.095 114.095 114.797 -0.702 RESID 141 (S): HA 4.267 4.267 4.138 0.129 RESID 141 (S): C 176.895 176.895 176.566 0.329 RESID 141 (S): CA 61.291 61.291 62.430 -1.139 RESID 141 (S): CB 62.690 62.690 62.920 -0.230 RESID 141 (S): H 7.835 7.835 8.118 -0.283 RESID 142 (L): N 126.764 126.764 123.094 3.670 RESID 142 (L): HA 3.908 3.908 3.964 -0.056 RESID 142 (L): C 176.876 176.876 177.957 -1.081 RESID 142 (L): CA 58.757 58.757 57.817 0.940 RESID 142 (L): CB 41.653 41.653 41.824 -0.171 RESID 142 (L): H 7.833 7.833 7.937 -0.104 RESID 143 (V): N 119.066 119.066 119.126 -0.060 RESID 143 (V): HA 3.174 3.174 3.348 -0.174 RESID 143 (V): C 178.479 178.479 177.836 0.643 RESID 143 (V): CA 66.864 66.864 66.988 -0.124 RESID 143 (V): CB 32.350 32.350 31.419 0.931 RESID 143 (V): H 8.010 8.010 8.193 -0.183 RESID 144 (Q): N 118.170 118.170 118.364 -0.194 RESID 144 (Q): HA 4.028 4.028 3.906 0.122 RESID 144 (Q): C 178.335 178.335 177.910 0.425 RESID 144 (Q): CA 59.591 59.591 58.636 0.955 RESID 144 (Q): CB 32.906 32.906 27.962 4.944 RESID 144 (Q): H 7.935 7.935 7.714 0.221 RESID 145 (Q): N 119.839 119.839 119.638 0.201 RESID 145 (Q): HA 4.029 4.029 3.994 0.035 RESID 145 (Q): C 178.686 178.686 178.506 0.180 RESID 145 (Q): CA 59.270 59.270 59.005 0.265 RESID 145 (Q): CB 27.587 27.587 28.529 -0.942 RESID 145 (Q): H 7.986 7.986 7.926 0.060 RESID 146 (I): N 119.900 119.900 120.353 -0.453 RESID 146 (I): HA 3.345 3.345 3.531 -0.186 RESID 146 (I): C 177.393 177.393 177.811 -0.418 RESID 146 (I): CA 66.902 66.902 64.831 2.071 RESID 146 (I): CB 38.281 38.281 37.501 0.780 RESID 146 (I): H 8.171 8.171 8.415 -0.244 RESID 147 (N): N 116.163 116.163 118.056 -1.893 RESID 147 (N): HA 4.196 4.196 3.972 0.224 RESID 147 (N): C 179.035 179.035 177.960 1.075 RESID 147 (N): CA 56.348 56.348 56.120 0.228 RESID 147 (N): CB 38.062 38.062 37.606 0.456 RESID 147 (N): H 7.896 7.896 8.276 -0.380 RESID 148 (E): N 118.645 118.645 120.541 -1.896 RESID 148 (E): HA 3.970 3.970 4.125 -0.155 RESID 148 (E): C 179.964 179.964 178.675 1.289 RESID 148 (E): CA 59.340 59.340 58.649 0.691 RESID 148 (E): CB 29.572 29.572 29.260 0.312 RESID 148 (E): H 8.311 8.311 7.759 0.552 RESID 149 (M): N 119.218 119.218 117.955 1.263 RESID 149 (M): HA 4.140 4.140 4.194 -0.054 RESID 149 (M): C 179.419 179.419 177.726 1.693 RESID 149 (M): CA 59.040 59.040 57.716 1.324 RESID 149 (M): CB 35.293 35.293 32.101 3.192 RESID 149 (M): H 8.527 8.527 7.610 0.917 RESID 150 (L): N 118.078 118.078 115.294 2.784 RESID 150 (L): HA 4.245 4.245 4.197 0.048 RESID 150 (L): C 178.141 178.141 178.381 -0.240 RESID 150 (L): CA 55.824 55.824 55.446 0.378 RESID 150 (L): CB 41.533 41.533 41.504 0.029 RESID 150 (L): H 7.917 7.917 7.582 0.335 RESID 151 (K): N 120.096 120.096 117.561 2.535 RESID 151 (K): HA 4.181 4.181 4.195 -0.014 RESID 151 (K): C 177.029 177.029 177.424 -0.395 RESID 151 (K): CA 57.490 57.490 57.471 0.019 RESID 151 (K): CB 32.921 32.921 33.395 -0.474 RESID 151 (K): H 7.466 7.466 7.199 0.267 RESID 152 (E): N 120.188 120.188 117.318 2.870 RESID 152 (E): HA 4.264 4.264 3.923 0.341 RESID 152 (E): C 177.259 177.259 176.035 1.224 RESID 152 (E): CA 57.070 57.070 57.609 -0.540 RESID 152 (E): CB 30.385 30.385 28.797 1.588 RESID 152 (E): H 7.820 7.820 8.775 -0.955 RESID 153 (G): N 109.046 109.046 106.937 2.109 RESID 153 (G): C 174.204 174.204 173.120 1.084 RESID 153 (G): CA 45.327 45.327 45.435 -0.108 RESID 153 (G): H 8.278 8.278 7.980 0.298 RESID 158 (H): HA 4.606 4.606 4.726 -0.120 RESID 158 (H): C 174.423 174.423 174.072 0.351 RESID 158 (H): CA 56.235 56.235 56.705 -0.470 RESID 158 (H): CB 31.028 31.028 31.656 -0.628 N HA C CA CB H RESID 4 (G): ----- ----- -0.143 -0.086 ----- ----- RESID 5 (Y): -4.128 0.204 1.186 0.565 1.152 0.142 RESID 6 (I): -4.315 0.124 0.411 0.144 -0.476 0.405 RESID 7 (V): -4.285 0.143 -0.610 -1.236 -0.031 -0.545 RESID 8 (R): -5.403 -0.090 -0.187 0.152 0.882 -0.906 RESID 9 (I): -2.512 -0.328 0.393 -0.765 -0.211 -0.375 RESID 10 (G): -0.028 ----- 0.089 0.025 ----- 0.086 RESID 11 (E): -1.375 -0.116 0.940 -0.231 0.742 -0.063 RESID 12 (M): 1.102 -0.063 0.837 -0.146 -3.165 0.225 RESID 13 (A): 3.886 -0.332 0.395 0.586 -0.685 -0.128 RESID 14 (P): ----- -0.083 0.238 0.660 1.027 ----- RESID 15 (D): 0.557 0.224 0.376 -1.111 -0.430 0.113 RESID 16 (F): -4.176 -0.022 -0.295 0.560 -1.053 0.060 RESID 17 (T): -0.755 0.010 -1.157 -0.220 1.511 0.015 RESID 18 (I): 0.414 0.341 -1.516 -0.166 2.102 0.227 RESID 19 (T): -0.373 0.150 -0.113 -0.004 0.150 0.299 RESID 20 (L): -1.790 0.325 1.679 -0.366 -0.642 0.349 RESID 21 (T): -4.062 -0.204 -0.368 -0.617 -0.158 -0.060 RESID 22 (D): -0.492 -0.032 1.079 -0.000 1.045 -0.400 RESID 23 (G): -0.361 ----- 0.852 -0.444 ----- 0.263 RESID 24 (K): 1.436 -0.247 -0.383 2.754 0.630 -0.219 RESID 25 (Q): -6.579 0.474 0.635 -1.003 2.313 -0.462 RESID 26 (V): 1.947 -0.182 0.308 1.752 0.918 0.068 RESID 27 (T): 4.254 0.299 0.424 -0.071 -0.571 0.320 RESID 28 (L): 6.736 -0.121 1.756 1.388 -2.336 -0.369 RESID 29 (S): 0.263 -0.192 1.441 -0.277 -1.616 0.790 RESID 30 (S): 2.613 0.105 0.115 -0.057 -0.058 0.026 RESID 31 (L): 2.141 -0.202 -0.087 0.053 -1.530 0.364 RESID 32 (R): -0.928 0.332 0.407 0.232 -0.176 -0.223 RESID 33 (G): 1.051 ----- 0.068 -0.296 ----- 0.352 RESID 34 (K): 1.423 -0.300 -0.449 0.677 -1.573 0.609 RESID 35 (V): -1.817 -0.236 1.038 1.457 0.825 0.021 RESID 36 (V): -3.783 0.134 0.212 -0.113 2.095 -0.057 RESID 37 (M): -1.731 0.310 -0.389 -0.822 1.001 -0.028 RESID 38 (L): -2.628 -0.385 0.489 -0.602 -1.992 -0.067 RESID 39 (Q): 5.509 0.465 1.775 0.405 -3.651 0.152 RESID 40 (F): 4.753 -0.608 -0.427 2.054 -0.860 -0.234 RESID 41 (T): 1.712 0.584 -1.356 0.627 -0.600 -0.315 RESID 42 (A): 0.750 -0.633 0.608 1.989 -0.157 -0.662 RESID 43 (S): 1.222 -1.559 0.020 -0.737 -0.292 0.915 RESID 44 (W): 0.462 -0.403 1.064 -0.772 0.476 -0.273 RESID 45 (C): 2.797 0.049 0.237 -0.320 0.593 -0.320 RESID 46 (G): ----- ----- ----- 0.296 ----- ----- RESID 47 (V): ----- -0.070 ----- 1.713 -0.128 ----- RESID 48 (C): ----- -0.693 1.386 4.005 3.054 ----- RESID 49 (R): -4.015 -0.118 1.331 1.351 0.865 0.012 RESID 50 (K): 0.493 0.019 -0.423 -0.387 -0.163 -0.301 RESID 51 (E): -2.236 -0.210 0.198 -1.310 0.674 0.214 RESID 52 (M): -0.901 -0.635 -1.383 1.026 2.199 -0.396 RESID 53 (P): ----- 0.017 -0.246 -0.032 0.311 ----- RESID 54 (F): -1.927 0.126 0.139 -1.648 -0.386 -0.390 RESID 55 (I): 1.601 -0.183 0.892 0.464 -0.511 -1.163 RESID 56 (E): 1.915 0.273 -1.888 -0.144 0.705 -0.198 RESID 57 (K): -4.807 0.011 -0.110 0.336 1.351 0.042 RESID 58 (D): -2.815 0.109 -1.470 0.177 -0.066 0.729 RESID 59 (I): -5.861 0.366 -1.576 -1.218 2.161 -0.435 RESID 60 (W): -0.185 0.326 -0.669 0.098 0.378 0.612 RESID 61 (L): -6.191 -0.142 0.497 -0.355 -0.082 1.072 RESID 62 (K): -1.673 -0.062 0.810 -0.615 -0.672 -2.044 RESID 63 (H): 0.468 0.339 1.692 0.539 1.779 -0.442 RESID 64 (K): -0.624 -0.341 -0.064 -0.547 -2.606 0.317 RESID 65 (D): 1.827 0.225 -2.889 -0.914 -0.398 -0.117 RESID 66 (N): 3.808 0.373 1.045 -2.876 1.327 -0.325 RESID 67 (A): 9.315 0.090 2.072 1.168 -0.510 0.360 RESID 68 (D): -1.791 -0.082 -1.568 -0.211 -2.258 0.396 RESID 69 (F): -1.814 0.439 0.660 -0.010 0.825 0.086 RESID 70 (A): 2.926 -0.356 -2.255 0.573 0.669 0.059 RESID 71 (L): -1.176 0.005 -0.243 -0.773 1.151 -1.336 RESID 72 (I): -1.193 -0.219 0.886 0.232 -0.214 -0.872 RESID 73 (G): 0.660 ----- -0.067 0.686 ----- 0.563 RESID 74 (I): 2.000 -0.872 0.592 1.300 -2.726 0.131 RESID 75 (D): 0.399 0.149 1.013 -0.552 -2.137 -0.573 RESID 76 (R): 2.106 0.003 -2.349 3.068 1.481 0.404 RESID 77 (D): 3.769 0.088 -2.151 -1.516 2.392 -0.964 RESID 78 (E): -6.590 0.637 -0.660 -1.163 3.783 0.056 RESID 79 (P): ----- -0.107 -0.021 0.183 0.312 ----- RESID 80 (L): 1.030 -0.044 -0.577 -0.191 0.351 0.517 RESID 81 (E): -2.449 -0.099 1.577 1.331 0.623 0.839 RESID 82 (K): -0.431 0.056 0.134 -0.584 1.181 -0.789 RESID 83 (V): 2.924 -0.185 -0.416 0.482 0.029 -0.012 RESID 84 (L): -1.164 0.096 1.853 -0.375 1.089 0.917 RESID 85 (A): -1.340 0.202 1.165 -0.208 -0.363 -1.141 RESID 86 (F): 4.235 0.763 2.605 -3.935 -0.146 -0.165 RESID 87 (A): 2.817 -0.387 0.068 0.713 -1.339 0.395 RESID 88 (K): -0.283 0.073 1.661 0.502 0.482 -0.528 RESID 89 (S): 1.357 -0.080 2.150 1.558 -0.214 1.016 RESID 90 (T): -0.449 -0.129 1.251 2.149 0.122 0.029 RESID 91 (G): -1.100 ----- 1.251 0.501 ----- -0.071 RESID 92 (V): -9.092 0.803 2.920 -2.318 2.177 -0.727 RESID 93 (T): -3.516 0.299 1.648 -2.719 1.000 2.300 RESID 94 (Y): 3.595 -0.190 -1.174 0.226 -3.245 -0.540 RESID 95 (P): ----- -0.217 -0.314 1.169 0.237 ----- RESID 96 (L): -0.713 0.098 -0.448 -0.673 0.656 -0.042 RESID 97 (G): -0.263 ----- -0.805 0.459 ----- 0.101 RESID 98 (L): -0.074 -0.274 1.077 0.825 0.055 -0.341 RESID 99 (D): -4.565 0.195 0.840 0.484 -0.313 -0.612 RESID 100 (P): ----- 0.095 2.103 0.884 -0.030 ----- RESID 101 (G): 2.248 ----- -0.656 1.315 ----- 0.552 RESID 102 (A): -4.442 0.150 -1.447 0.034 0.960 0.396 RESID 103 (D): -0.652 -0.003 1.286 0.873 -0.022 -1.640 RESID 104 (I): 6.254 -0.081 1.697 3.642 -0.217 3.249 RESID 105 (F): 4.598 0.032 1.125 1.541 -0.816 0.483 RESID 106 (A): -4.017 0.294 0.640 -1.181 0.610 0.589 RESID 107 (K): 0.318 0.099 -0.909 -0.222 0.539 0.536 RESID 108 (Y): -0.377 -0.217 1.907 0.257 -0.716 0.257 RESID 109 (A): 7.078 -0.165 -0.107 0.071 0.194 0.635 RESID 110 (L): -3.039 -0.134 0.541 0.058 -0.115 -0.325 RESID 111 (R): -3.121 -0.315 -1.336 0.429 0.283 -0.336 RESID 112 (D): -4.120 -0.022 -0.019 -1.566 -0.679 -0.320 RESID 113 (A): -0.789 -0.048 1.363 0.581 3.207 0.219 RESID 114 (G): ----- ----- ----- 0.796 ----- ----- RESID 115 (I): -1.247 0.027 ----- -1.093 1.363 -0.183 RESID 116 (T): -4.848 -0.199 ----- 0.135 0.568 -0.794 RESID 117 (R): 7.418 -0.070 -0.416 0.875 -1.089 0.431 RESID 118 (N): -1.442 0.613 -0.177 -1.111 -0.425 -1.371 RESID 119 (V): -0.951 -0.109 -0.207 -0.655 1.494 -0.035 RESID 120 (L): -1.742 0.450 -0.182 -0.123 1.704 0.022 RESID 121 (I): 3.895 -0.223 -0.946 0.276 2.193 0.378 RESID 122 (D): -3.090 -0.249 0.851 -0.388 -1.824 0.321 RESID 123 (R): -4.198 -0.075 0.270 -0.833 0.456 -0.799 RESID 124 (E): -0.239 0.166 -1.160 -1.714 0.227 -0.815 RESID 125 (G): 0.524 ----- 0.752 0.425 ----- 0.161 RESID 126 (K): 1.799 -0.359 0.738 0.511 -1.478 -0.419 RESID 127 (I): -0.463 -0.504 1.371 1.307 0.047 -0.376 RESID 128 (V): -2.219 0.309 0.736 0.582 1.685 0.434 RESID 129 (K): 1.306 -0.115 -0.876 0.857 1.857 0.361 RESID 130 (L): -1.355 -0.267 0.592 0.262 1.078 -0.118 RESID 131 (T): -1.210 0.380 1.132 1.495 -0.590 0.879 RESID 132 (R): ----- 0.608 ----- -0.541 3.472 ----- RESID 133 (L): 0.573 0.313 ----- 0.387 0.696 0.018 RESID 134 (Y): 1.724 0.616 ----- -0.836 1.264 -0.688 RESID 135 (N): ----- -0.165 ----- -0.036 1.265 ----- RESID 136 (E): ----- 0.270 0.310 1.073 -0.149 ----- RESID 137 (E): 2.452 0.032 0.682 0.563 -0.392 -0.165 RESID 138 (E): 1.509 0.153 0.884 0.299 0.524 0.670 RESID 139 (F): 2.126 0.029 1.009 1.253 0.581 0.151 RESID 140 (A): -1.523 0.243 1.797 -0.226 -0.174 0.501 RESID 141 (S): -0.702 0.129 0.329 -1.139 -0.230 -0.283 RESID 142 (L): 3.670 -0.056 -1.081 0.940 -0.171 -0.104 RESID 143 (V): -0.060 -0.174 0.643 -0.124 0.931 -0.183 RESID 144 (Q): -0.194 0.122 0.425 0.955 4.944 0.221 RESID 145 (Q): 0.201 0.035 0.180 0.265 -0.942 0.060 RESID 146 (I): -0.453 -0.186 -0.418 2.071 0.780 -0.244 RESID 147 (N): -1.893 0.224 1.075 0.228 0.456 -0.380 RESID 148 (E): -1.896 -0.155 1.289 0.691 0.312 0.552 RESID 149 (M): 1.263 -0.054 1.693 1.324 3.192 0.917 RESID 150 (L): 2.784 0.048 -0.240 0.378 0.029 0.335 RESID 151 (K): 2.535 -0.014 -0.395 0.019 -0.474 0.267 RESID 152 (E): 2.870 0.341 1.224 -0.540 1.588 -0.955 RESID 153 (G): 2.109 ----- 1.084 -0.108 ----- 0.298 RESID 158 (H): ----- -0.120 0.351 -0.470 -0.628 ----- DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 137 Average Difference: 0.142 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 164 Average Difference: -0.022 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 142 Average Difference: -0.287 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 152 Average Difference: -0.175 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 140 Average Difference: -0.266 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 137 Average Difference: -0.001 +/- 0.640 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.512 -0.582 RESID 3 (L): CA 58.669 58.669 54.545 4.124 RESID 3 (L): CB 42.010 42.010 42.539 -0.529 RESID 4 (G): C 173.604 173.604 173.250 0.354 RESID 4 (G): CA 46.072 46.072 45.008 1.064 RESID 5 (Y): N 116.195 116.195 121.742 -5.547 RESID 5 (Y): HA 4.769 4.769 4.641 0.128 RESID 5 (Y): C 177.898 177.898 175.911 1.987 RESID 5 (Y): CA 60.102 60.102 57.238 2.864 RESID 5 (Y): CB 39.615 39.615 42.132 -2.517 RESID 5 (Y): H 7.849 7.849 8.392 -0.543 RESID 6 (I): N 115.338 115.338 119.273 -3.935 RESID 6 (I): HA 4.514 4.514 4.485 0.029 RESID 6 (I): C 175.977 175.977 175.197 0.780 RESID 6 (I): CA 61.623 61.623 61.367 0.256 RESID 6 (I): CB 38.270 38.270 38.708 -0.438 RESID 6 (I): H 8.687 8.687 8.460 0.227 RESID 7 (V): N 113.122 113.122 116.926 -3.804 RESID 7 (V): HA 4.730 4.730 4.495 0.235 RESID 7 (V): C 174.331 174.331 174.987 -0.656 RESID 7 (V): CA 58.867 58.867 59.546 -0.679 RESID 7 (V): CB 34.475 34.475 34.392 0.083 RESID 7 (V): H 6.845 6.845 7.562 -0.717 RESID 8 (R): N 117.597 117.597 122.233 -4.636 RESID 8 (R): HA 4.539 4.539 4.612 -0.073 RESID 8 (R): C 175.618 175.618 175.760 -0.142 RESID 8 (R): CA 53.717 53.717 54.288 -0.570 RESID 8 (R): CB 34.126 34.126 32.649 1.477 RESID 8 (R): H 7.978 7.978 8.405 -0.427 RESID 9 (I): N 118.377 118.377 121.292 -2.915 RESID 9 (I): HA 3.465 3.465 4.006 -0.541 RESID 9 (I): C 177.771 177.771 177.449 0.322 RESID 9 (I): CA 62.350 62.350 62.346 0.004 RESID 9 (I): CB 37.049 37.049 37.359 -0.310 RESID 9 (I): H 8.085 8.085 8.433 -0.348 RESID 10 (G): N 115.204 115.204 116.646 -1.442 RESID 10 (G): C 174.235 174.235 173.620 0.615 RESID 10 (G): CA 44.763 44.763 44.698 0.065 RESID 10 (G): H 9.149 9.149 9.150 -0.001 RESID 11 (E): N 119.157 119.157 120.637 -1.480 RESID 11 (E): HA 4.392 4.392 4.557 -0.165 RESID 11 (E): C 176.729 176.729 175.881 0.848 RESID 11 (E): CA 55.108 55.108 54.047 1.061 RESID 11 (E): CB 31.473 31.473 30.976 0.497 RESID 11 (E): H 7.631 7.631 7.533 0.098 RESID 12 (M): N 119.646 119.646 122.890 -3.244 RESID 12 (M): HA 4.593 4.593 4.634 -0.041 RESID 12 (M): C 177.162 177.162 176.626 0.536 RESID 12 (M): CA 54.475 54.475 56.018 -1.543 RESID 12 (M): CB 30.749 30.749 33.213 -2.464 RESID 12 (M): H 8.566 8.566 8.544 0.022 RESID 13 (A): N 129.735 129.735 127.787 1.948 RESID 13 (A): HA 4.293 4.293 4.826 -0.533 RESID 13 (A): C 175.992 175.992 175.487 0.505 RESID 13 (A): CA 50.676 50.676 50.087 0.589 RESID 13 (A): CB 18.125 18.125 18.926 -0.801 RESID 13 (A): H 8.626 8.626 8.898 -0.272 RESID 14 (P): HA 4.253 4.253 4.402 -0.149 RESID 14 (P): C 176.066 176.066 176.100 -0.034 RESID 14 (P): CA 63.478 63.478 62.751 0.727 RESID 14 (P): CB 32.987 32.987 32.011 0.976 RESID 15 (D): N 123.075 123.075 119.710 3.365 RESID 15 (D): HA 4.700 4.700 4.536 0.164 RESID 15 (D): C 176.067 176.067 175.729 0.338 RESID 15 (D): CA 53.628 53.628 53.776 -0.148 RESID 15 (D): CB 41.613 41.613 43.418 -1.805 RESID 15 (D): H 8.373 8.373 8.357 0.016 RESID 16 (F): N 114.256 114.256 113.107 1.149 RESID 16 (F): HA 4.869 4.869 4.839 0.030 RESID 16 (F): C 173.028 173.028 173.498 -0.470 RESID 16 (F): CA 56.721 56.721 56.821 -0.099 RESID 16 (F): CB 40.560 40.560 39.895 0.665 RESID 16 (F): H 7.950 7.950 7.979 -0.029 RESID 17 (T): N 116.459 116.459 117.002 -0.543 RESID 17 (T): HA 5.244 5.244 5.257 -0.013 RESID 17 (T): C 172.722 172.722 173.717 -0.995 RESID 17 (T): CA 62.061 62.061 61.615 0.446 RESID 17 (T): CB 70.882 70.882 69.585 1.298 RESID 17 (T): H 8.596 8.596 8.578 0.018 RESID 18 (I): N 128.165 128.165 127.676 0.489 RESID 18 (I): HA 4.995 4.995 4.572 0.423 RESID 18 (I): C 172.309 172.309 174.059 -1.750 RESID 18 (I): CA 59.123 59.123 59.474 -0.351 RESID 18 (I): CB 43.984 43.984 41.459 2.525 RESID 18 (I): H 9.574 9.574 9.057 0.517 RESID 19 (T): N 124.473 124.473 124.779 -0.306 RESID 19 (T): HA 4.821 4.821 4.717 0.104 RESID 19 (T): C 174.104 174.104 174.394 -0.290 RESID 19 (T): CA 62.316 62.316 62.461 -0.145 RESID 19 (T): CB 69.287 69.287 69.148 0.139 RESID 19 (T): H 9.081 9.081 8.773 0.308 RESID 20 (L): N 125.167 125.167 127.416 -2.249 RESID 20 (L): HA 5.082 5.082 4.860 0.222 RESID 20 (L): C 181.023 181.023 179.452 1.571 RESID 20 (L): CA 54.191 54.191 54.585 -0.394 RESID 20 (L): CB 42.219 42.219 42.945 -0.726 RESID 20 (L): H 9.227 9.227 8.990 0.237 RESID 21 (T): N 109.887 109.887 113.443 -3.556 RESID 21 (T): HA 3.831 3.831 4.045 -0.214 RESID 21 (T): C 174.716 174.716 175.389 -0.673 RESID 21 (T): CA 64.992 64.992 65.741 -0.749 RESID 21 (T): CB 68.529 68.529 68.571 -0.042 RESID 21 (T): H 8.603 8.603 8.715 -0.112 RESID 22 (D): N 117.311 117.311 119.382 -2.071 RESID 22 (D): HA 4.594 4.594 4.529 0.065 RESID 22 (D): C 177.771 177.771 177.356 0.415 RESID 22 (D): CA 53.173 53.173 54.321 -1.148 RESID 22 (D): CB 40.449 40.449 41.108 -0.658 RESID 22 (D): H 7.530 7.530 8.275 -0.745 RESID 23 (G): N 108.847 108.847 108.696 0.151 RESID 23 (G): C 174.806 174.806 173.956 0.850 RESID 23 (G): CA 45.028 45.028 44.985 0.043 RESID 23 (G): H 8.203 8.203 7.764 0.439 RESID 24 (K): N 122.092 122.092 121.614 0.478 RESID 24 (K): HA 4.267 4.267 4.266 0.001 RESID 24 (K): C 175.350 175.350 175.919 -0.569 RESID 24 (K): CA 57.060 57.060 55.883 1.177 RESID 24 (K): CB 33.271 33.271 31.573 1.698 RESID 24 (K): H 7.881 7.881 8.178 -0.297 RESID 25 (Q): N 119.585 119.585 125.139 -5.554 RESID 25 (Q): HA 5.561 5.561 5.124 0.437 RESID 25 (Q): C 176.631 176.631 175.740 0.891 RESID 25 (Q): CA 54.572 54.572 55.392 -0.820 RESID 25 (Q): CB 31.621 31.621 29.396 2.225 RESID 25 (Q): H 8.365 8.365 8.660 -0.295 RESID 26 (V): N 123.115 123.115 121.111 2.004 RESID 26 (V): HA 4.466 4.466 4.639 -0.173 RESID 26 (V): C 174.390 174.390 174.570 -0.180 RESID 26 (V): CA 61.142 61.142 59.150 1.992 RESID 26 (V): CB 35.962 35.962 34.400 1.562 RESID 26 (V): H 9.069 9.069 9.067 0.002 RESID 27 (T): N 122.509 122.509 118.649 3.860 RESID 27 (T): HA 5.437 5.437 5.137 0.300 RESID 27 (T): C 176.330 176.330 175.876 0.454 RESID 27 (T): CA 60.068 60.068 60.829 -0.761 RESID 27 (T): CB 70.655 70.655 70.094 0.561 RESID 27 (T): H 8.256 8.256 8.423 -0.167 RESID 28 (L): N 131.816 131.816 125.240 6.576 RESID 28 (L): HA 3.607 3.607 3.962 -0.355 RESID 28 (L): C 180.093 180.093 177.927 2.166 RESID 28 (L): CA 59.264 59.264 56.492 2.772 RESID 28 (L): CB 39.396 39.396 40.822 -1.426 RESID 28 (L): H 8.311 8.311 8.207 0.104 RESID 29 (S): N 114.727 114.727 115.217 -0.490 RESID 29 (S): HA 4.003 4.003 4.211 -0.208 RESID 29 (S): C 177.762 177.762 176.833 0.929 RESID 29 (S): CA 60.896 60.896 61.048 -0.152 RESID 29 (S): CB 61.091 61.091 62.520 -1.429 RESID 29 (S): H 9.491 9.491 8.104 1.387 RESID 30 (S): N 119.100 119.100 116.863 2.237 RESID 30 (S): HA 4.476 4.476 4.351 0.125 RESID 30 (S): C 175.104 175.104 175.079 0.025 RESID 30 (S): CA 60.661 60.661 60.014 0.647 RESID 30 (S): CB 63.174 63.174 63.299 -0.125 RESID 30 (S): H 7.878 7.878 7.704 0.174 RESID 31 (L): N 121.415 121.415 119.481 1.934 RESID 31 (L): HA 4.258 4.258 4.433 -0.175 RESID 31 (L): C 175.710 175.710 176.006 -0.296 RESID 31 (L): CA 53.804 53.804 53.806 -0.002 RESID 31 (L): CB 41.285 41.285 42.443 -1.158 RESID 31 (L): H 8.026 8.026 7.461 0.565 RESID 32 (R): N 119.061 119.061 120.611 -1.550 RESID 32 (R): HA 4.411 4.411 4.115 0.296 RESID 32 (R): C 177.585 177.585 176.956 0.629 RESID 32 (R): CA 57.590 57.590 56.853 0.737 RESID 32 (R): CB 29.497 29.497 28.653 0.844 RESID 32 (R): H 6.788 6.788 7.165 -0.377 RESID 33 (G): N 114.033 114.033 113.330 0.703 RESID 33 (G): C 173.456 173.456 173.419 0.037 RESID 33 (G): CA 44.684 44.684 44.962 -0.278 RESID 33 (G): H 9.120 9.120 8.709 0.411 RESID 34 (K): N 120.270 120.270 120.303 -0.033 RESID 34 (K): HA 4.606 4.606 5.548 -0.942 RESID 34 (K): C 175.350 175.350 177.065 -1.715 RESID 34 (K): CA 54.786 54.786 54.113 0.673 RESID 34 (K): CB 34.125 34.125 36.403 -2.278 RESID 34 (K): H 8.146 8.146 7.855 0.291 RESID 35 (V): N 122.059 122.059 119.418 2.641 RESID 35 (V): HA 4.020 4.020 4.337 -0.317 RESID 35 (V): C 174.699 174.699 174.570 0.129 RESID 35 (V): CA 63.108 63.108 62.375 0.733 RESID 35 (V): CB 33.022 33.022 31.687 1.335 RESID 35 (V): H 8.757 8.757 9.059 -0.302 RESID 36 (V): N 125.815 125.815 127.675 -1.860 RESID 36 (V): HA 4.856 4.856 4.436 0.420 RESID 36 (V): C 174.622 174.622 174.489 0.133 RESID 36 (V): CA 60.078 60.078 61.210 -1.132 RESID 36 (V): CB 35.605 35.605 32.725 2.880 RESID 36 (V): H 8.485 8.485 9.088 -0.603 RESID 37 (M): N 126.478 126.478 128.483 -2.005 RESID 37 (M): HA 5.383 5.383 4.755 0.628 RESID 37 (M): C 173.473 173.473 173.676 -0.203 RESID 37 (M): CA 53.661 53.661 54.618 -0.957 RESID 37 (M): CB 35.948 35.948 34.049 1.899 RESID 37 (M): H 8.694 8.694 8.975 -0.281 RESID 38 (L): N 124.275 124.275 128.498 -4.223 RESID 38 (L): HA 5.100 5.100 5.091 0.009 RESID 38 (L): C 175.828 175.828 174.892 0.936 RESID 38 (L): CA 52.144 52.144 53.255 -1.111 RESID 38 (L): CB 42.898 42.898 43.950 -1.052 RESID 38 (L): H 9.181 9.181 9.053 0.128 RESID 39 (Q): N 124.390 124.390 122.269 2.121 RESID 39 (Q): HA 5.369 5.369 4.883 0.486 RESID 39 (Q): C 175.696 175.696 174.909 0.787 RESID 39 (Q): CA 54.025 54.025 53.674 0.351 RESID 39 (Q): CB 28.735 28.735 30.002 -1.267 RESID 39 (Q): H 8.325 8.325 8.400 -0.075 RESID 40 (F): N 128.800 128.800 126.883 1.917 RESID 40 (F): HA 5.182 5.182 5.347 -0.165 RESID 40 (F): C 175.432 175.432 175.717 -0.285 RESID 40 (F): CA 59.370 59.370 58.356 1.014 RESID 40 (F): CB 39.256 39.256 38.875 0.381 RESID 40 (F): H 8.899 8.899 9.391 -0.492 RESID 41 (T): N 117.616 117.616 117.523 0.093 RESID 41 (T): HA 5.274 5.274 4.718 0.556 RESID 41 (T): C 170.795 170.795 172.120 -1.325 RESID 41 (T): CA 59.448 59.448 59.074 0.374 RESID 41 (T): CB 70.892 70.892 70.950 -0.058 RESID 41 (T): H 8.589 8.589 9.151 -0.562 RESID 42 (A): N 122.005 122.005 121.134 0.871 RESID 42 (A): HA 4.162 4.162 4.664 -0.502 RESID 42 (A): C 177.618 177.618 177.272 0.346 RESID 42 (A): CA 52.454 52.454 50.410 2.044 RESID 42 (A): CB 20.704 20.704 20.454 0.249 RESID 42 (A): H 7.201 7.201 7.691 -0.490 RESID 43 (S): N 117.426 117.426 117.813 -0.387 RESID 43 (S): HA 1.542 1.542 2.528 -0.986 RESID 43 (S): C 174.845 174.845 174.481 0.364 RESID 43 (S): CA 60.202 60.202 59.932 0.270 RESID 43 (S): CB 63.040 63.040 63.332 -0.292 RESID 43 (S): H 9.472 9.472 8.936 0.536 RESID 44 (W): N 116.512 116.512 116.200 0.312 RESID 44 (W): HA 4.495 4.495 4.983 -0.488 RESID 44 (W): C 176.297 176.297 174.782 1.515 RESID 44 (W): CA 53.405 53.405 54.227 -0.822 RESID 44 (W): CB 29.450 29.450 28.914 0.536 RESID 44 (W): H 6.345 6.345 6.894 -0.549 RESID 45 (C): N 125.015 125.015 120.588 4.427 RESID 45 (C): HA 4.501 4.501 4.505 -0.004 RESID 45 (C): C 176.409 176.409 175.373 1.036 RESID 45 (C): CA 58.904 58.904 58.595 0.309 RESID 45 (C): CB 28.203 28.203 29.534 -1.331 RESID 45 (C): H 6.982 6.982 6.970 0.012 RESID 46 (G): CA 47.225 47.225 45.885 1.340 RESID 47 (V): HA 3.804 3.804 3.759 0.045 RESID 47 (V): CA 66.661 66.661 65.279 1.382 RESID 47 (V): CB 31.506 31.506 31.103 0.403 RESID 48 (C): HA 3.875 3.875 4.551 -0.676 RESID 48 (C): C 177.961 177.961 176.311 1.650 RESID 48 (C): CA 65.053 65.053 60.945 4.108 RESID 48 (C): CB 28.741 28.741 25.766 2.975 RESID 49 (R): N 115.039 115.039 117.606 -2.567 RESID 49 (R): HA 3.898 3.898 4.131 -0.233 RESID 49 (R): C 177.871 177.871 177.059 0.812 RESID 49 (R): CA 59.837 59.837 57.983 1.854 RESID 49 (R): CB 30.585 30.585 29.600 0.985 RESID 49 (R): H 7.658 7.658 7.691 -0.033 RESID 50 (K): N 117.909 117.909 118.311 -0.402 RESID 50 (K): HA 4.098 4.098 4.073 0.025 RESID 50 (K): C 177.723 177.723 177.832 -0.109 RESID 50 (K): CA 58.198 58.198 58.554 -0.356 RESID 50 (K): CB 32.803 32.803 32.661 0.142 RESID 50 (K): H 7.385 7.385 7.659 -0.274 RESID 51 (E): N 117.196 117.196 119.890 -2.694 RESID 51 (E): HA 3.453 3.453 3.798 -0.345 RESID 51 (E): C 179.194 179.194 179.077 0.117 RESID 51 (E): CA 57.754 57.754 59.113 -1.359 RESID 51 (E): CB 29.825 29.825 29.130 0.695 RESID 51 (E): H 7.764 7.764 7.398 0.366 RESID 52 (M): N 118.785 118.785 119.309 -0.524 RESID 52 (M): HA 3.979 3.979 4.782 -0.803 RESID 52 (M): C 174.346 174.346 176.463 -2.117 RESID 52 (M): CA 62.384 62.384 58.922 3.462 RESID 52 (M): CB 32.805 32.805 29.545 3.260 RESID 52 (M): H 8.100 8.100 8.356 -0.256 RESID 53 (P): HA 4.299 4.299 4.302 -0.003 RESID 53 (P): C 179.242 179.242 179.735 -0.493 RESID 53 (P): CA 65.708 65.708 66.120 -0.412 RESID 53 (P): CB 31.570 31.570 31.457 0.112 RESID 54 (F): N 116.067 116.067 117.560 -1.493 RESID 54 (F): HA 4.372 4.372 4.268 0.104 RESID 54 (F): C 178.283 178.283 178.163 0.120 RESID 54 (F): CA 61.249 61.249 63.036 -1.787 RESID 54 (F): CB 38.366 38.366 38.568 -0.202 RESID 54 (F): H 7.251 7.251 7.915 -0.664 RESID 55 (I): N 122.051 122.051 120.018 2.033 RESID 55 (I): HA 3.746 3.746 3.939 -0.193 RESID 55 (I): C 179.005 179.005 178.105 0.900 RESID 55 (I): CA 66.678 66.678 66.172 0.506 RESID 55 (I): CB 37.449 37.449 37.868 -0.419 RESID 55 (I): H 7.935 7.935 9.153 -1.218 RESID 56 (E): N 120.941 120.941 120.187 0.754 RESID 56 (E): HA 4.578 4.578 4.324 0.254 RESID 56 (E): C 177.034 177.034 178.596 -1.562 RESID 56 (E): CA 59.607 59.607 59.969 -0.362 RESID 56 (E): CB 29.640 29.640 29.319 0.321 RESID 56 (E): H 8.657 8.657 8.367 0.290 RESID 57 (K): N 114.712 114.712 118.650 -3.938 RESID 57 (K): HA 4.165 4.165 4.121 0.044 RESID 57 (K): C 177.831 177.831 178.801 -0.970 RESID 57 (K): CA 59.905 59.905 59.249 0.655 RESID 57 (K): CB 33.873 33.873 32.552 1.321 RESID 57 (K): H 7.719 7.719 8.018 -0.299 RESID 58 (D): N 114.953 114.953 116.111 -1.158 RESID 58 (D): HA 4.843 4.843 4.788 0.055 RESID 58 (D): C 176.515 176.515 178.264 -1.749 RESID 58 (D): CA 56.125 56.125 55.734 0.391 RESID 58 (D): CB 42.087 42.087 42.279 -0.192 RESID 58 (D): H 8.783 8.783 8.558 0.225 RESID 59 (I): N 115.807 115.807 121.223 -5.416 RESID 59 (I): HA 4.268 4.268 4.120 0.148 RESID 59 (I): C 176.369 176.369 176.772 -0.403 RESID 59 (I): CA 63.757 63.757 63.463 0.294 RESID 59 (I): CB 40.396 40.396 39.294 1.101 RESID 59 (I): H 7.455 7.455 8.099 -0.644 RESID 60 (W): N 120.937 120.937 122.307 -1.370 RESID 60 (W): HA 4.727 4.727 4.362 0.365 RESID 60 (W): C 177.428 177.428 178.392 -0.964 RESID 60 (W): CA 60.644 60.644 60.742 -0.098 RESID 60 (W): CB 30.907 30.907 30.407 0.500 RESID 60 (W): H 9.012 9.012 8.703 0.309 RESID 61 (L): N 113.624 113.624 119.070 -5.446 RESID 61 (L): HA 3.572 3.572 3.841 -0.270 RESID 61 (L): C 179.473 179.473 179.228 0.245 RESID 61 (L): CA 57.569 57.569 58.186 -0.617 RESID 61 (L): CB 41.040 41.040 41.201 -0.161 RESID 61 (L): H 9.210 9.210 8.765 0.445 RESID 62 (K): N 112.991 112.991 115.414 -2.423 RESID 62 (K): HA 3.889 3.889 3.933 -0.044 RESID 62 (K): C 178.111 178.111 177.242 0.869 RESID 62 (K): CA 56.667 56.667 58.141 -1.474 RESID 62 (K): CB 31.651 31.651 31.652 -0.001 RESID 62 (K): H 6.216 6.216 8.324 -2.108 RESID 63 (H): N 114.656 114.656 114.782 -0.126 RESID 63 (H): HA 4.943 4.943 4.563 0.380 RESID 63 (H): C 177.057 177.057 174.768 2.289 RESID 63 (H): CA 56.133 56.133 56.091 0.042 RESID 63 (H): CB 33.235 33.235 32.477 0.758 RESID 63 (H): H 7.067 7.067 7.535 -0.468 RESID 64 (K): N 119.155 119.155 117.520 1.635 RESID 64 (K): HA 3.513 3.513 2.155 1.358 RESID 64 (K): C 177.074 177.074 176.667 0.407 RESID 64 (K): CA 59.166 59.166 58.615 0.551 RESID 64 (K): CB 28.740 28.740 30.146 -1.406 RESID 64 (K): H 8.114 8.114 8.227 -0.113 RESID 65 (D): N 117.882 117.882 118.797 -0.915 RESID 65 (D): HA 4.714 4.714 4.936 -0.222 RESID 65 (D): C 175.195 175.195 177.995 -2.800 RESID 65 (D): CA 54.204 54.204 54.400 -0.196 RESID 65 (D): CB 40.564 40.564 43.546 -2.982 RESID 65 (D): H 7.963 7.963 7.999 -0.036 RESID 66 (N): N 122.091 122.091 117.776 4.315 RESID 66 (N): HA 4.659 4.659 4.240 0.419 RESID 66 (N): C 176.046 176.046 174.505 1.541 RESID 66 (N): CA 52.799 52.799 56.228 -3.429 RESID 66 (N): CB 39.054 39.054 37.379 1.675 RESID 66 (N): H 8.184 8.184 8.214 -0.030 RESID 67 (A): N 128.893 128.893 120.143 8.750 RESID 67 (A): HA 4.295 4.295 4.187 0.108 RESID 67 (A): C 177.886 177.886 175.784 2.102 RESID 67 (A): CA 54.049 54.049 52.610 1.439 RESID 67 (A): CB 18.549 18.549 20.081 -1.532 RESID 67 (A): H 8.806 8.806 8.336 0.470 RESID 68 (D): N 116.612 116.612 119.374 -2.762 RESID 68 (D): HA 4.823 4.823 5.033 -0.210 RESID 68 (D): C 173.310 173.310 174.398 -1.088 RESID 68 (D): CA 54.202 54.202 53.969 0.233 RESID 68 (D): CB 40.892 40.892 43.294 -2.402 RESID 68 (D): H 8.759 8.759 8.070 0.689 RESID 69 (F): N 119.640 119.640 121.509 -1.869 RESID 69 (F): HA 5.741 5.741 5.408 0.333 RESID 69 (F): C 173.860 173.860 172.966 0.894 RESID 69 (F): CA 56.192 56.192 56.058 0.134 RESID 69 (F): CB 43.496 43.496 43.193 0.303 RESID 69 (F): H 7.912 7.912 8.285 -0.373 RESID 70 (A): N 130.226 130.226 127.435 2.791 RESID 70 (A): HA 4.321 4.321 4.817 -0.496 RESID 70 (A): C 171.945 171.945 174.249 -2.304 RESID 70 (A): CA 51.573 51.573 50.933 0.640 RESID 70 (A): CB 23.273 23.273 22.817 0.456 RESID 70 (A): H 8.298 8.298 8.507 -0.209 RESID 71 (L): N 122.090 122.090 123.417 -1.327 RESID 71 (L): HA 5.120 5.120 5.346 -0.226 RESID 71 (L): C 174.836 174.836 175.217 -0.381 RESID 71 (L): CA 53.348 53.348 54.068 -0.720 RESID 71 (L): CB 46.617 46.617 45.621 0.996 RESID 71 (L): H 7.217 7.217 8.589 -1.372 RESID 72 (I): N 123.189 123.189 124.681 -1.492 RESID 72 (I): HA 4.336 4.336 4.700 -0.364 RESID 72 (I): C 175.377 175.377 174.864 0.513 RESID 72 (I): CA 60.236 60.236 59.823 0.413 RESID 72 (I): CB 42.355 42.355 41.435 0.920 RESID 72 (I): H 8.211 8.211 9.103 -0.892 RESID 73 (G): N 114.189 114.189 115.126 -0.937 RESID 73 (G): C 172.626 172.626 172.867 -0.241 RESID 73 (G): CA 44.213 44.213 44.089 0.124 RESID 73 (G): H 9.202 9.202 8.629 0.573 RESID 74 (I): N 126.577 126.577 126.578 -0.001 RESID 74 (I): HA 3.873 3.873 4.893 -1.020 RESID 74 (I): C 174.792 174.792 174.537 0.255 RESID 74 (I): CA 61.660 61.660 60.099 1.561 RESID 74 (I): CB 37.394 37.394 40.599 -3.205 RESID 74 (I): H 9.279 9.279 9.192 0.087 RESID 75 (D): N 129.040 129.040 128.279 0.761 RESID 75 (D): HA 5.213 5.213 5.032 0.181 RESID 75 (D): C 175.696 175.696 176.699 -1.003 RESID 75 (D): CA 52.425 52.425 54.198 -1.773 RESID 75 (D): CB 41.673 41.673 42.654 -0.981 RESID 75 (D): H 8.592 8.592 8.304 0.288 RESID 76 (R): N 128.762 128.762 127.302 1.460 RESID 76 (R): HA 4.346 4.346 4.218 0.128 RESID 76 (R): C 174.562 174.562 175.953 -1.391 RESID 76 (R): CA 58.885 58.885 57.752 1.133 RESID 76 (R): CB 32.732 32.732 30.156 2.576 RESID 76 (R): H 8.842 8.842 8.582 0.260 RESID 77 (D): N 128.451 128.451 115.958 12.493 RESID 77 (D): HA 4.473 4.473 5.052 -0.579 RESID 77 (D): C 173.969 173.969 176.016 -2.047 RESID 77 (D): CA 56.139 56.139 54.712 1.427 RESID 77 (D): CB 42.541 42.541 43.354 -0.813 RESID 77 (D): H 8.256 8.256 8.557 -0.301 RESID 78 (E): N 114.796 114.796 120.936 -6.140 RESID 78 (E): HA 5.060 5.060 4.806 0.254 RESID 78 (E): C 174.225 174.225 174.928 -0.703 RESID 78 (E): CA 54.220 54.220 54.514 -0.293 RESID 78 (E): CB 32.842 32.842 29.596 3.246 RESID 78 (E): H 8.010 8.010 9.091 -1.081 RESID 79 (P): HA 4.579 4.579 4.610 -0.031 RESID 79 (P): C 177.508 177.508 177.526 -0.018 RESID 79 (P): CA 62.067 62.067 62.183 -0.116 RESID 79 (P): CB 33.096 33.096 32.889 0.207 RESID 80 (L): N 122.209 122.209 122.223 -0.014 RESID 80 (L): HA 3.927 3.927 4.004 -0.077 RESID 80 (L): C 177.847 177.847 178.380 -0.533 RESID 80 (L): CA 59.188 59.188 58.893 0.295 RESID 80 (L): CB 42.001 42.001 41.119 0.882 RESID 80 (L): H 8.943 8.943 8.455 0.488 RESID 81 (E): N 115.361 115.361 116.852 -1.491 RESID 81 (E): HA 3.999 3.999 3.960 0.039 RESID 81 (E): C 180.044 180.044 178.900 1.144 RESID 81 (E): CA 60.552 60.552 59.381 1.171 RESID 81 (E): CB 28.723 28.723 28.795 -0.072 RESID 81 (E): H 9.534 9.534 8.941 0.593 RESID 82 (K): N 118.582 118.582 119.292 -0.710 RESID 82 (K): HA 4.183 4.183 4.149 0.034 RESID 82 (K): C 179.226 179.226 179.104 0.122 RESID 82 (K): CA 58.248 58.248 58.169 0.079 RESID 82 (K): CB 32.912 32.912 32.010 0.902 RESID 82 (K): H 7.332 7.332 7.447 -0.115 RESID 83 (V): N 122.971 122.971 120.850 2.121 RESID 83 (V): HA 3.554 3.554 3.712 -0.158 RESID 83 (V): C 178.331 178.331 178.179 0.152 RESID 83 (V): CA 67.063 67.063 66.626 0.438 RESID 83 (V): CB 31.497 31.497 31.581 -0.084 RESID 83 (V): H 7.743 7.743 7.782 -0.039 RESID 84 (L): N 119.209 119.209 118.617 0.592 RESID 84 (L): HA 4.030 4.030 4.088 -0.058 RESID 84 (L): C 180.647 180.647 178.557 2.090 RESID 84 (L): CA 57.975 57.975 57.049 0.926 RESID 84 (L): CB 42.010 42.010 40.392 1.618 RESID 84 (L): H 8.706 8.706 8.020 0.686 RESID 85 (A): N 120.801 120.801 122.196 -1.395 RESID 85 (A): HA 4.198 4.198 4.254 -0.056 RESID 85 (A): C 180.253 180.253 179.390 0.863 RESID 85 (A): CA 54.947 54.947 54.614 0.333 RESID 85 (A): CB 17.973 17.973 18.990 -1.017 RESID 85 (A): H 7.440 7.440 7.459 -0.019 RESID 86 (F): N 123.035 123.035 120.268 2.767 RESID 86 (F): HA 4.905 4.905 4.095 0.810 RESID 86 (F): C 179.015 179.015 177.196 1.819 RESID 86 (F): CA 56.648 56.648 61.312 -4.663 RESID 86 (F): CB 39.249 39.249 39.330 -0.081 RESID 86 (F): H 8.040 8.040 8.552 -0.512 RESID 87 (A): N 123.932 123.932 121.685 2.247 RESID 87 (A): HA 3.480 3.480 3.986 -0.506 RESID 87 (A): C 179.800 179.800 178.734 1.066 RESID 87 (A): CA 55.183 55.183 54.906 0.277 RESID 87 (A): CB 17.602 17.602 18.223 -0.621 RESID 87 (A): H 8.453 8.453 8.358 0.095 RESID 88 (K): N 116.535 116.535 117.628 -1.093 RESID 88 (K): HA 4.030 4.030 3.969 0.061 RESID 88 (K): C 179.562 179.562 178.201 1.361 RESID 88 (K): CA 59.063 59.063 59.021 0.042 RESID 88 (K): CB 32.466 32.466 32.165 0.301 RESID 88 (K): H 7.664 7.664 8.026 -0.362 RESID 89 (S): N 113.619 113.619 112.273 1.346 RESID 89 (S): HA 4.271 4.271 4.357 -0.086 RESID 89 (S): C 177.004 177.004 175.156 1.848 RESID 89 (S): CA 61.139 61.139 60.067 1.072 RESID 89 (S): CB 63.327 63.327 62.981 0.346 RESID 89 (S): H 8.417 8.417 7.751 0.666 RESID 90 (T): N 109.601 109.601 111.444 -1.843 RESID 90 (T): HA 4.287 4.287 4.328 -0.041 RESID 90 (T): C 176.074 176.074 174.510 1.564 RESID 90 (T): CA 62.926 62.926 61.139 1.787 RESID 90 (T): CB 70.563 70.563 69.317 1.246 RESID 90 (T): H 7.710 7.710 6.991 0.719 RESID 91 (G): N 110.243 110.243 110.061 0.182 RESID 91 (G): C 174.815 174.815 174.108 0.707 RESID 91 (G): CA 46.042 46.042 45.366 0.676 RESID 91 (G): H 7.609 7.609 7.409 0.200 RESID 92 (V): N 112.099 112.099 120.399 -8.300 RESID 92 (V): HA 4.309 4.309 3.877 0.432 RESID 92 (V): C 178.372 178.372 175.343 3.029 RESID 92 (V): CA 60.696 60.696 61.888 -1.192 RESID 92 (V): CB 32.337 32.337 31.317 1.020 RESID 92 (V): H 7.046 7.046 8.049 -1.003 RESID 93 (T): N 114.289 114.289 122.244 -7.955 RESID 93 (T): HA 4.457 4.457 4.311 0.146 RESID 93 (T): C 175.115 175.115 174.367 0.748 RESID 93 (T): CA 61.280 61.280 62.886 -1.606 RESID 93 (T): CB 70.314 70.314 70.272 0.042 RESID 93 (T): H 10.844 10.844 9.128 1.716 RESID 94 (Y): N 122.050 122.050 122.382 -0.332 RESID 94 (Y): HA 3.740 3.740 3.269 0.471 RESID 94 (Y): C 171.563 171.563 173.411 -1.848 RESID 94 (Y): CA 53.080 53.080 53.778 -0.698 RESID 94 (Y): CB 34.195 34.195 36.029 -1.834 RESID 94 (Y): H 6.391 6.391 7.237 -0.846 RESID 95 (P): HA 4.105 4.105 4.251 -0.146 RESID 95 (P): C 175.152 175.152 175.525 -0.373 RESID 95 (P): CA 63.799 63.799 62.739 1.060 RESID 95 (P): CB 32.919 32.919 32.408 0.511 RESID 96 (L): N 122.325 122.325 121.341 0.984 RESID 96 (L): HA 5.143 5.143 5.282 -0.139 RESID 96 (L): C 176.072 176.072 176.427 -0.355 RESID 96 (L): CA 52.794 52.794 53.964 -1.170 RESID 96 (L): CB 45.567 45.567 46.030 -0.463 RESID 96 (L): H 8.256 8.256 7.882 0.374 RESID 97 (G): N 107.295 107.295 107.090 0.205 RESID 97 (G): C 171.546 171.546 172.134 -0.588 RESID 97 (G): CA 44.069 44.069 43.454 0.615 RESID 97 (G): H 9.177 9.177 8.905 0.272 RESID 98 (L): N 118.550 118.550 119.101 -0.551 RESID 98 (L): HA 4.872 4.872 4.554 0.318 RESID 98 (L): C 176.132 176.132 175.501 0.631 RESID 98 (L): CA 54.460 54.460 54.969 -0.509 RESID 98 (L): CB 43.567 43.567 43.615 -0.048 RESID 98 (L): H 8.106 8.106 8.534 -0.428 RESID 99 (D): N 118.061 118.061 122.913 -4.852 RESID 99 (D): HA 5.403 5.403 4.985 0.418 RESID 99 (D): C 175.069 175.069 173.969 1.100 RESID 99 (D): CA 51.057 51.057 50.855 0.202 RESID 99 (D): CB 42.069 42.069 43.012 -0.943 RESID 99 (D): H 8.481 8.481 8.482 -0.001 RESID 100 (P): HA 4.564 4.564 4.564 0.000 RESID 100 (P): C 179.600 179.600 177.080 2.520 RESID 100 (P): CA 64.020 64.020 63.356 0.664 RESID 100 (P): CB 31.455 31.455 31.072 0.383 RESID 101 (G): N 114.780 114.780 111.167 3.613 RESID 101 (G): C 173.600 173.600 174.348 -0.748 RESID 101 (G): CA 46.175 46.175 45.013 1.162 RESID 101 (G): H 9.045 9.045 8.025 1.020 RESID 102 (A): N 117.089 117.089 119.526 -2.437 RESID 102 (A): HA 4.376 4.376 4.209 0.167 RESID 102 (A): C 175.955 175.955 177.223 -1.268 RESID 102 (A): CA 52.693 52.693 52.763 -0.070 RESID 102 (A): CB 18.256 18.256 17.352 0.904 RESID 102 (A): H 8.257 8.257 7.803 0.454 RESID 103 (D): N 118.691 118.691 119.870 -1.179 RESID 103 (D): HA 4.444 4.444 4.481 -0.037 RESID 103 (D): C 179.021 179.021 177.741 1.280 RESID 103 (D): CA 57.935 57.935 57.156 0.779 RESID 103 (D): CB 41.368 41.368 41.467 -0.099 RESID 103 (D): H 6.739 6.739 8.615 -1.876 RESID 104 (I): N 126.075 126.075 119.368 6.707 RESID 104 (I): HA 3.682 3.682 3.809 -0.127 RESID 104 (I): C 179.321 179.321 177.527 1.794 RESID 104 (I): CA 66.522 66.522 62.715 3.807 RESID 104 (I): CB 36.754 36.754 37.227 -0.472 RESID 104 (I): H 11.476 11.476 8.942 2.534 RESID 105 (F): N 124.513 124.513 120.894 3.619 RESID 105 (F): HA 3.646 3.646 3.457 0.189 RESID 105 (F): C 177.818 177.818 176.410 1.408 RESID 105 (F): CA 62.948 62.948 61.525 1.423 RESID 105 (F): CB 38.350 38.350 38.751 -0.401 RESID 105 (F): H 9.473 9.473 9.146 0.327 RESID 106 (A): N 115.835 115.835 120.168 -4.333 RESID 106 (A): HA 4.927 4.927 4.479 0.448 RESID 106 (A): C 179.271 179.271 178.495 0.776 RESID 106 (A): CA 52.672 52.672 53.773 -1.101 RESID 106 (A): CB 19.093 19.093 18.445 0.648 RESID 106 (A): H 8.418 8.418 7.540 0.878 RESID 107 (K): N 116.823 116.823 116.728 0.095 RESID 107 (K): HA 4.145 4.145 4.047 0.098 RESID 107 (K): C 176.006 176.006 177.009 -1.003 RESID 107 (K): CA 57.980 57.980 58.176 -0.196 RESID 107 (K): CB 33.041 33.041 32.540 0.501 RESID 107 (K): H 8.106 8.106 7.575 0.531 RESID 108 (Y): N 114.793 114.793 115.637 -0.844 RESID 108 (Y): HA 4.311 4.311 4.504 -0.193 RESID 108 (Y): C 176.010 176.010 174.656 1.354 RESID 108 (Y): CA 59.270 59.270 59.724 -0.454 RESID 108 (Y): CB 40.965 40.965 40.477 0.488 RESID 108 (Y): H 7.811 7.811 7.278 0.533 RESID 109 (A): N 125.709 125.709 119.605 6.104 RESID 109 (A): HA 4.760 4.760 4.521 0.238 RESID 109 (A): C 174.711 174.711 175.529 -0.818 RESID 109 (A): CA 50.276 50.276 49.562 0.714 RESID 109 (A): CB 21.924 21.924 20.597 1.327 RESID 109 (A): H 8.595 8.595 8.113 0.482 RESID 110 (L): N 117.834 117.834 119.162 -1.328 RESID 110 (L): HA 4.137 4.137 4.281 -0.144 RESID 110 (L): C 179.153 179.153 178.181 0.972 RESID 110 (L): CA 55.164 55.164 55.505 -0.341 RESID 110 (L): CB 42.292 42.292 42.093 0.199 RESID 110 (L): H 7.814 7.814 8.570 -0.756 RESID 111 (R): N 119.787 119.787 115.823 3.964 RESID 111 (R): HA 3.916 3.916 4.292 -0.376 RESID 111 (R): C 176.962 176.962 176.133 0.829 RESID 111 (R): CA 60.538 60.538 59.563 0.975 RESID 111 (R): CB 30.424 30.424 28.035 2.389 RESID 111 (R): H 8.655 8.655 8.443 0.212 RESID 112 (D): N 113.338 113.338 121.795 -8.457 RESID 112 (D): HA 4.662 4.662 4.616 0.046 RESID 112 (D): C 176.387 176.387 176.026 0.361 RESID 112 (D): CA 52.833 52.833 55.688 -2.855 RESID 112 (D): CB 40.135 40.135 40.331 -0.196 RESID 112 (D): H 8.205 8.205 8.101 0.104 RESID 113 (A): N 122.885 122.885 119.704 3.181 RESID 113 (A): HA 4.347 4.347 4.451 -0.104 RESID 113 (A): C 177.740 177.740 176.974 0.766 RESID 113 (A): CA 51.983 51.983 52.096 -0.113 RESID 113 (A): CB 20.558 20.558 19.387 1.171 RESID 113 (A): H 7.919 7.919 8.108 -0.189 RESID 114 (G): CA 45.480 45.480 45.008 0.472 RESID 115 (I): N 122.165 122.165 121.743 0.422 RESID 115 (I): HA 4.119 4.119 3.949 0.170 RESID 115 (I): CA 60.788 60.788 61.148 -0.360 RESID 115 (I): CB 39.651 39.651 38.934 0.717 RESID 115 (I): H 8.253 8.253 8.377 -0.124 RESID 116 (T): N 110.198 110.198 118.533 -8.335 RESID 116 (T): HA 4.101 4.101 5.079 -0.978 RESID 116 (T): CA 62.947 62.947 62.847 0.100 RESID 116 (T): CB 69.031 69.031 68.470 0.561 RESID 116 (T): H 7.033 7.033 7.724 -0.691 RESID 117 (R): N 130.624 130.624 125.944 4.680 RESID 117 (R): HA 4.997 4.997 5.218 -0.221 RESID 117 (R): C 173.296 173.296 174.296 -1.000 RESID 117 (R): CA 56.468 56.468 53.951 2.517 RESID 117 (R): CB 31.949 31.949 34.544 -2.595 RESID 117 (R): H 8.250 8.250 8.901 -0.651 RESID 118 (N): N 118.226 118.226 122.162 -3.936 RESID 118 (N): HA 6.127 6.127 5.447 0.680 RESID 118 (N): C 173.805 173.805 174.215 -0.410 RESID 118 (N): CA 51.759 51.759 52.535 -0.776 RESID 118 (N): CB 41.892 41.892 40.608 1.284 RESID 118 (N): H 7.730 7.730 8.917 -1.187 RESID 119 (V): N 120.477 120.477 126.645 -6.168 RESID 119 (V): HA 4.766 4.766 4.480 0.286 RESID 119 (V): C 173.809 173.809 174.214 -0.405 RESID 119 (V): CA 60.808 60.808 61.825 -1.017 RESID 119 (V): CB 35.887 35.887 32.763 3.124 RESID 119 (V): H 9.269 9.269 9.337 -0.068 RESID 120 (L): N 128.017 128.017 130.684 -2.667 RESID 120 (L): HA 5.350 5.350 4.740 0.610 RESID 120 (L): C 174.606 174.606 174.814 -0.208 RESID 120 (L): CA 53.563 53.563 53.864 -0.301 RESID 120 (L): CB 46.211 46.211 43.288 2.924 RESID 120 (L): H 8.829 8.829 9.180 -0.351 RESID 121 (I): N 131.629 131.629 127.770 3.859 RESID 121 (I): HA 4.799 4.799 4.615 0.184 RESID 121 (I): C 174.731 174.731 175.278 -0.547 RESID 121 (I): CA 60.450 60.450 60.626 -0.176 RESID 121 (I): CB 41.651 41.651 39.184 2.467 RESID 121 (I): H 9.659 9.659 9.196 0.463 RESID 122 (D): N 124.197 124.197 126.555 -2.358 RESID 122 (D): HA 4.513 4.513 4.883 -0.370 RESID 122 (D): C 177.586 177.586 177.578 0.008 RESID 122 (D): CA 52.442 52.442 52.904 -0.462 RESID 122 (D): CB 41.476 41.476 43.424 -1.948 RESID 122 (D): H 9.128 9.128 9.033 0.095 RESID 123 (R): N 113.396 113.396 121.446 -8.050 RESID 123 (R): HA 4.186 4.186 4.275 -0.089 RESID 123 (R): C 178.717 178.717 178.469 0.248 RESID 123 (R): CA 58.243 58.243 59.703 -1.460 RESID 123 (R): CB 30.783 30.783 30.371 0.412 RESID 123 (R): H 7.870 7.870 8.775 -0.905 RESID 124 (E): N 117.427 117.427 117.930 -0.503 RESID 124 (E): HA 4.310 4.310 4.143 0.167 RESID 124 (E): C 176.034 176.034 177.460 -1.426 RESID 124 (E): CA 56.164 56.164 57.222 -1.058 RESID 124 (E): CB 30.541 30.541 29.601 0.940 RESID 124 (E): H 8.155 8.155 8.408 -0.253 RESID 125 (G): N 105.681 105.681 107.034 -1.353 RESID 125 (G): C 174.204 174.204 173.396 0.808 RESID 125 (G): CA 45.160 45.160 45.181 -0.021 RESID 125 (G): H 8.094 8.094 8.390 -0.296 RESID 126 (K): N 122.326 122.326 120.077 2.249 RESID 126 (K): HA 4.647 4.647 4.849 -0.202 RESID 126 (K): C 176.390 176.390 175.687 0.703 RESID 126 (K): CA 55.393 55.393 55.268 0.125 RESID 126 (K): CB 33.569 33.569 34.384 -0.815 RESID 126 (K): H 8.502 8.502 7.591 0.911 RESID 127 (I): N 121.946 121.946 124.985 -3.039 RESID 127 (I): HA 4.048 4.048 4.425 -0.377 RESID 127 (I): C 177.735 177.735 176.472 1.263 RESID 127 (I): CA 63.200 63.200 62.314 0.886 RESID 127 (I): CB 38.106 38.106 37.551 0.555 RESID 127 (I): H 8.739 8.739 9.245 -0.506 RESID 128 (V): N 122.026 122.026 124.478 -2.452 RESID 128 (V): HA 4.695 4.695 4.364 0.331 RESID 128 (V): C 175.968 175.968 175.427 0.541 RESID 128 (V): CA 61.535 61.535 61.801 -0.266 RESID 128 (V): CB 33.996 33.996 32.499 1.497 RESID 128 (V): H 9.397 9.397 8.621 0.776 RESID 129 (K): N 121.635 121.635 120.839 0.796 RESID 129 (K): HA 4.359 4.359 4.505 -0.146 RESID 129 (K): C 172.896 172.896 174.399 -1.503 RESID 129 (K): CA 57.322 57.322 54.816 2.506 RESID 129 (K): CB 36.802 36.802 33.786 3.016 RESID 129 (K): H 7.708 7.708 7.447 0.261 RESID 130 (L): N 126.219 126.219 128.133 -1.914 RESID 130 (L): HA 5.140 5.140 5.200 -0.060 RESID 130 (L): C 176.956 176.956 177.444 -0.488 RESID 130 (L): CA 53.572 53.572 53.533 0.039 RESID 130 (L): CB 44.700 44.700 42.016 2.684 RESID 130 (L): H 8.301 8.301 8.615 -0.314 RESID 131 (T): N 113.484 113.484 119.806 -6.322 RESID 131 (T): HA 5.136 5.136 4.748 0.388 RESID 131 (T): C 175.492 175.492 173.876 1.616 RESID 131 (T): CA 61.033 61.033 61.577 -0.543 RESID 131 (T): CB 70.922 70.922 71.200 -0.278 RESID 131 (T): H 9.298 9.298 9.232 0.066 RESID 132 (R): HA 5.150 5.150 4.467 0.683 RESID 132 (R): CA 55.585 55.585 56.470 -0.885 RESID 132 (R): CB 33.035 33.035 29.441 3.594 RESID 133 (L): N 118.967 118.967 123.483 -4.516 RESID 133 (L): HA 4.302 4.302 4.079 0.223 RESID 133 (L): CA 56.200 56.200 57.273 -1.073 RESID 133 (L): CB 41.616 41.616 41.063 0.553 RESID 133 (L): H 8.167 8.167 8.198 -0.031 RESID 134 (Y): N 124.816 124.816 121.877 2.939 RESID 134 (Y): HA 4.963 4.963 4.283 0.680 RESID 134 (Y): CA 57.154 57.154 59.578 -2.425 RESID 134 (Y): CB 38.948 38.948 39.770 -0.822 RESID 134 (Y): H 7.805 7.805 8.504 -0.699 RESID 135 (N): HA 4.415 4.415 4.394 0.021 RESID 135 (N): CA 51.995 51.995 53.590 -1.595 RESID 135 (N): CB 40.521 40.521 38.815 1.706 RESID 136 (E): HA 3.694 3.694 3.735 -0.041 RESID 136 (E): C 178.797 178.797 178.237 0.560 RESID 136 (E): CA 61.052 61.052 59.755 1.296 RESID 136 (E): CB 29.353 29.353 29.368 -0.015 RESID 137 (E): N 120.717 120.717 118.139 2.578 RESID 137 (E): HA 4.176 4.176 4.081 0.095 RESID 137 (E): C 179.707 179.707 178.600 1.107 RESID 137 (E): CA 59.800 59.800 59.228 0.572 RESID 137 (E): CB 29.284 29.284 28.570 0.714 RESID 137 (E): H 8.364 8.364 8.613 -0.249 RESID 138 (E): N 122.448 122.448 121.531 0.917 RESID 138 (E): HA 4.190 4.190 4.083 0.107 RESID 138 (E): C 179.927 179.927 178.135 1.792 RESID 138 (E): CA 59.129 59.129 58.966 0.163 RESID 138 (E): CB 30.064 30.064 29.387 0.677 RESID 138 (E): H 8.448 8.448 8.005 0.443 RESID 139 (F): N 122.454 122.454 120.324 2.130 RESID 139 (F): HA 4.171 4.171 3.999 0.172 RESID 139 (F): C 177.370 177.370 176.608 0.762 RESID 139 (F): CA 62.690 62.690 61.632 1.058 RESID 139 (F): CB 39.579 39.579 38.690 0.889 RESID 139 (F): H 8.895 8.895 8.557 0.338 RESID 140 (A): N 120.155 120.155 121.686 -1.531 RESID 140 (A): HA 4.100 4.100 3.795 0.305 RESID 140 (A): C 181.270 181.270 179.464 1.806 RESID 140 (A): CA 55.203 55.203 55.401 -0.199 RESID 140 (A): CB 17.716 17.716 17.882 -0.166 RESID 140 (A): H 8.240 8.240 7.625 0.615 RESID 141 (S): N 114.095 114.095 115.244 -1.149 RESID 141 (S): HA 4.267 4.267 4.067 0.200 RESID 141 (S): C 176.895 176.895 176.474 0.421 RESID 141 (S): CA 61.291 61.291 62.231 -0.940 RESID 141 (S): CB 62.690 62.690 62.944 -0.254 RESID 141 (S): H 7.835 7.835 8.268 -0.433 RESID 142 (L): N 126.764 126.764 123.014 3.750 RESID 142 (L): HA 3.908 3.908 3.962 -0.054 RESID 142 (L): C 176.876 176.876 178.078 -1.202 RESID 142 (L): CA 58.757 58.757 58.019 0.738 RESID 142 (L): CB 41.653 41.653 41.513 0.140 RESID 142 (L): H 7.833 7.833 8.157 -0.324 RESID 143 (V): N 119.066 119.066 118.942 0.124 RESID 143 (V): HA 3.174 3.174 3.362 -0.188 RESID 143 (V): C 178.479 178.479 178.068 0.411 RESID 143 (V): CA 66.864 66.864 67.404 -0.540 RESID 143 (V): CB 32.350 32.350 31.203 1.147 RESID 143 (V): H 8.010 8.010 8.292 -0.282 RESID 144 (Q): N 118.170 118.170 118.350 -0.180 RESID 144 (Q): HA 4.028 4.028 3.862 0.166 RESID 144 (Q): C 178.335 178.335 178.419 -0.084 RESID 144 (Q): CA 59.591 59.591 59.261 0.330 RESID 144 (Q): CB 32.906 32.906 28.285 4.621 RESID 144 (Q): H 7.935 7.935 7.947 -0.012 RESID 145 (Q): N 119.839 119.839 119.888 -0.049 RESID 145 (Q): HA 4.029 4.029 4.039 -0.010 RESID 145 (Q): C 178.686 178.686 178.438 0.248 RESID 145 (Q): CA 59.270 59.270 58.925 0.345 RESID 145 (Q): CB 27.587 27.587 28.669 -1.082 RESID 145 (Q): H 7.986 7.986 8.132 -0.146 RESID 146 (I): N 119.900 119.900 120.883 -0.983 RESID 146 (I): HA 3.345 3.345 3.660 -0.315 RESID 146 (I): C 177.393 177.393 178.278 -0.885 RESID 146 (I): CA 66.902 66.902 64.573 2.329 RESID 146 (I): CB 38.281 38.281 36.804 1.477 RESID 146 (I): H 8.171 8.171 8.558 -0.387 RESID 147 (N): N 116.163 116.163 117.588 -1.425 RESID 147 (N): HA 4.196 4.196 4.381 -0.185 RESID 147 (N): C 179.035 179.035 177.912 1.123 RESID 147 (N): CA 56.348 56.348 56.233 0.116 RESID 147 (N): CB 38.062 38.062 37.952 0.110 RESID 147 (N): H 7.896 7.896 8.434 -0.538 RESID 148 (E): N 118.645 118.645 121.923 -3.278 RESID 148 (E): HA 3.970 3.970 4.082 -0.112 RESID 148 (E): C 179.964 179.964 178.603 1.361 RESID 148 (E): CA 59.340 59.340 59.606 -0.266 RESID 148 (E): CB 29.572 29.572 29.562 0.010 RESID 148 (E): H 8.311 8.311 7.816 0.495 RESID 149 (M): N 119.218 119.218 117.632 1.586 RESID 149 (M): HA 4.140 4.140 4.120 0.020 RESID 149 (M): C 179.419 179.419 177.605 1.814 RESID 149 (M): CA 59.040 59.040 58.980 0.060 RESID 149 (M): CB 35.293 35.293 32.870 2.423 RESID 149 (M): H 8.527 8.527 8.170 0.357 RESID 150 (L): N 118.078 118.078 115.304 2.774 RESID 150 (L): HA 4.245 4.245 4.296 -0.051 RESID 150 (L): C 178.141 178.141 178.017 0.124 RESID 150 (L): CA 55.824 55.824 55.736 0.088 RESID 150 (L): CB 41.533 41.533 40.697 0.837 RESID 150 (L): H 7.917 7.917 7.694 0.223 RESID 151 (K): N 120.096 120.096 118.083 2.013 RESID 151 (K): HA 4.181 4.181 4.407 -0.226 RESID 151 (K): C 177.029 177.029 177.626 -0.597 RESID 151 (K): CA 57.490 57.490 56.300 1.190 RESID 151 (K): CB 32.921 32.921 33.433 -0.512 RESID 151 (K): H 7.466 7.466 7.852 -0.386 RESID 152 (E): N 120.188 120.188 118.381 1.807 RESID 152 (E): HA 4.264 4.264 3.771 0.493 RESID 152 (E): C 177.259 177.259 177.342 -0.083 RESID 152 (E): CA 57.070 57.070 58.842 -1.772 RESID 152 (E): CB 30.385 30.385 28.686 1.699 RESID 152 (E): H 7.820 7.820 8.035 -0.215 RESID 153 (G): N 109.046 109.046 106.869 2.177 RESID 153 (G): C 174.204 174.204 173.926 0.278 RESID 153 (G): CA 45.327 45.327 45.215 0.112 RESID 153 (G): H 8.278 8.278 7.711 0.567 RESID 158 (H): HA 4.606 4.606 4.673 -0.067 RESID 158 (H): C 174.423 174.423 173.264 1.159 RESID 158 (H): CA 56.235 56.235 55.139 1.096 RESID 158 (H): CB 31.028 31.028 30.336 0.692 N HA C CA CB H RESID 4 (G): ----- ----- 0.354 1.064 ----- ----- RESID 5 (Y): -5.547 0.128 1.987 2.864 -2.517 -0.543 RESID 6 (I): -3.935 0.029 0.780 0.256 -0.438 0.227 RESID 7 (V): -3.804 0.235 -0.656 -0.679 0.083 -0.717 RESID 8 (R): -4.636 -0.073 -0.142 -0.570 1.477 -0.427 RESID 9 (I): -2.915 -0.541 0.322 0.004 -0.310 -0.348 RESID 10 (G): -1.442 ----- 0.615 0.065 ----- -0.001 RESID 11 (E): -1.480 -0.165 0.848 1.061 0.497 0.098 RESID 12 (M): -3.244 -0.041 0.536 -1.543 -2.464 0.022 RESID 13 (A): 1.948 -0.533 0.505 0.589 -0.801 -0.272 RESID 14 (P): ----- -0.149 -0.034 0.727 0.976 ----- RESID 15 (D): 3.365 0.164 0.338 -0.148 -1.805 0.016 RESID 16 (F): 1.149 0.030 -0.470 -0.099 0.665 -0.029 RESID 17 (T): -0.543 -0.013 -0.995 0.446 1.298 0.018 RESID 18 (I): 0.489 0.423 -1.750 -0.351 2.525 0.517 RESID 19 (T): -0.306 0.104 -0.290 -0.145 0.139 0.308 RESID 20 (L): -2.249 0.222 1.571 -0.394 -0.726 0.237 RESID 21 (T): -3.556 -0.214 -0.673 -0.749 -0.042 -0.112 RESID 22 (D): -2.071 0.065 0.415 -1.148 -0.658 -0.745 RESID 23 (G): 0.151 ----- 0.850 0.043 ----- 0.439 RESID 24 (K): 0.478 0.001 -0.569 1.177 1.698 -0.297 RESID 25 (Q): -5.554 0.437 0.891 -0.820 2.225 -0.295 RESID 26 (V): 2.004 -0.173 -0.180 1.992 1.562 0.002 RESID 27 (T): 3.860 0.300 0.454 -0.761 0.561 -0.167 RESID 28 (L): 6.576 -0.355 2.166 2.772 -1.426 0.104 RESID 29 (S): -0.490 -0.208 0.929 -0.152 -1.429 1.387 RESID 30 (S): 2.237 0.125 0.025 0.647 -0.125 0.174 RESID 31 (L): 1.934 -0.175 -0.296 -0.002 -1.158 0.565 RESID 32 (R): -1.550 0.296 0.629 0.737 0.844 -0.377 RESID 33 (G): 0.703 ----- 0.037 -0.278 ----- 0.411 RESID 34 (K): -0.033 -0.942 -1.715 0.673 -2.278 0.291 RESID 35 (V): 2.641 -0.317 0.129 0.733 1.335 -0.302 RESID 36 (V): -1.860 0.420 0.133 -1.132 2.880 -0.603 RESID 37 (M): -2.005 0.628 -0.203 -0.957 1.899 -0.281 RESID 38 (L): -4.223 0.009 0.936 -1.111 -1.052 0.128 RESID 39 (Q): 2.121 0.486 0.787 0.351 -1.267 -0.075 RESID 40 (F): 1.917 -0.165 -0.285 1.014 0.381 -0.492 RESID 41 (T): 0.093 0.556 -1.325 0.374 -0.058 -0.562 RESID 42 (A): 0.871 -0.502 0.346 2.044 0.249 -0.490 RESID 43 (S): -0.387 -0.986 0.364 0.270 -0.292 0.536 RESID 44 (W): 0.312 -0.488 1.515 -0.822 0.536 -0.549 RESID 45 (C): 4.427 -0.004 1.036 0.309 -1.331 0.012 RESID 46 (G): ----- ----- ----- 1.340 ----- ----- RESID 47 (V): ----- 0.045 ----- 1.382 0.403 ----- RESID 48 (C): ----- -0.676 1.650 4.108 2.975 ----- RESID 49 (R): -2.567 -0.233 0.812 1.854 0.985 -0.033 RESID 50 (K): -0.402 0.025 -0.109 -0.356 0.142 -0.274 RESID 51 (E): -2.694 -0.345 0.117 -1.359 0.695 0.366 RESID 52 (M): -0.524 -0.803 -2.117 3.462 3.260 -0.256 RESID 53 (P): ----- -0.003 -0.493 -0.412 0.112 ----- RESID 54 (F): -1.493 0.104 0.120 -1.787 -0.202 -0.664 RESID 55 (I): 2.033 -0.193 0.900 0.506 -0.419 -1.218 RESID 56 (E): 0.754 0.254 -1.562 -0.362 0.321 0.290 RESID 57 (K): -3.938 0.044 -0.970 0.655 1.321 -0.299 RESID 58 (D): -1.158 0.055 -1.749 0.391 -0.192 0.225 RESID 59 (I): -5.416 0.148 -0.403 0.294 1.101 -0.644 RESID 60 (W): -1.370 0.365 -0.964 -0.098 0.500 0.309 RESID 61 (L): -5.446 -0.270 0.245 -0.617 -0.161 0.445 RESID 62 (K): -2.423 -0.044 0.869 -1.474 -0.001 -2.108 RESID 63 (H): -0.126 0.380 2.289 0.042 0.758 -0.468 RESID 64 (K): 1.635 1.358 0.407 0.551 -1.406 -0.113 RESID 65 (D): -0.915 -0.222 -2.800 -0.196 -2.982 -0.036 RESID 66 (N): 4.315 0.419 1.541 -3.429 1.675 -0.030 RESID 67 (A): 8.750 0.108 2.102 1.439 -1.532 0.470 RESID 68 (D): -2.762 -0.210 -1.088 0.233 -2.402 0.689 RESID 69 (F): -1.869 0.333 0.894 0.134 0.303 -0.373 RESID 70 (A): 2.791 -0.496 -2.304 0.640 0.456 -0.209 RESID 71 (L): -1.327 -0.226 -0.381 -0.720 0.996 -1.372 RESID 72 (I): -1.492 -0.364 0.513 0.413 0.920 -0.892 RESID 73 (G): -0.937 ----- -0.241 0.124 ----- 0.573 RESID 74 (I): -0.001 -1.020 0.255 1.561 -3.205 0.087 RESID 75 (D): 0.761 0.181 -1.003 -1.773 -0.981 0.288 RESID 76 (R): 1.460 0.128 -1.391 1.133 2.576 0.260 RESID 77 (D): 12.493 -0.579 -2.047 1.427 -0.813 -0.301 RESID 78 (E): -6.140 0.254 -0.703 -0.293 3.246 -1.081 RESID 79 (P): ----- -0.031 -0.018 -0.116 0.207 ----- RESID 80 (L): -0.014 -0.077 -0.533 0.295 0.882 0.488 RESID 81 (E): -1.491 0.039 1.144 1.171 -0.072 0.593 RESID 82 (K): -0.710 0.034 0.122 0.079 0.902 -0.115 RESID 83 (V): 2.121 -0.158 0.152 0.438 -0.084 -0.039 RESID 84 (L): 0.592 -0.058 2.090 0.926 1.618 0.686 RESID 85 (A): -1.395 -0.056 0.863 0.333 -1.017 -0.019 RESID 86 (F): 2.767 0.810 1.819 -4.663 -0.081 -0.512 RESID 87 (A): 2.247 -0.506 1.066 0.277 -0.621 0.095 RESID 88 (K): -1.093 0.061 1.361 0.042 0.301 -0.362 RESID 89 (S): 1.346 -0.086 1.848 1.072 0.346 0.666 RESID 90 (T): -1.843 -0.041 1.564 1.787 1.246 0.719 RESID 91 (G): 0.182 ----- 0.707 0.676 ----- 0.200 RESID 92 (V): -8.300 0.432 3.029 -1.192 1.020 -1.003 RESID 93 (T): -7.955 0.146 0.748 -1.606 0.042 1.716 RESID 94 (Y): -0.332 0.471 -1.848 -0.698 -1.834 -0.846 RESID 95 (P): ----- -0.146 -0.373 1.060 0.511 ----- RESID 96 (L): 0.984 -0.139 -0.355 -1.170 -0.463 0.374 RESID 97 (G): 0.205 ----- -0.588 0.615 ----- 0.272 RESID 98 (L): -0.551 0.318 0.631 -0.509 -0.048 -0.428 RESID 99 (D): -4.852 0.418 1.100 0.202 -0.943 -0.001 RESID 100 (P): ----- 0.000 2.520 0.664 0.383 ----- RESID 101 (G): 3.613 ----- -0.748 1.162 ----- 1.020 RESID 102 (A): -2.437 0.167 -1.268 -0.070 0.904 0.454 RESID 103 (D): -1.179 -0.037 1.280 0.779 -0.099 -1.876 RESID 104 (I): 6.707 -0.127 1.794 3.807 -0.472 2.534 RESID 105 (F): 3.619 0.189 1.408 1.423 -0.401 0.327 RESID 106 (A): -4.333 0.448 0.776 -1.101 0.648 0.878 RESID 107 (K): 0.095 0.098 -1.003 -0.196 0.501 0.531 RESID 108 (Y): -0.844 -0.193 1.354 -0.454 0.488 0.533 RESID 109 (A): 6.104 0.238 -0.818 0.714 1.327 0.482 RESID 110 (L): -1.328 -0.144 0.972 -0.341 0.199 -0.756 RESID 111 (R): 3.964 -0.376 0.829 0.975 2.389 0.212 RESID 112 (D): -8.457 0.046 0.361 -2.855 -0.196 0.104 RESID 113 (A): 3.181 -0.104 0.766 -0.113 1.171 -0.189 RESID 114 (G): ----- ----- ----- 0.472 ----- ----- RESID 115 (I): 0.422 0.170 ----- -0.360 0.717 -0.124 RESID 116 (T): -8.335 -0.978 ----- 0.100 0.561 -0.691 RESID 117 (R): 4.680 -0.221 -1.000 2.517 -2.595 -0.651 RESID 118 (N): -3.936 0.680 -0.410 -0.776 1.284 -1.187 RESID 119 (V): -6.168 0.286 -0.405 -1.017 3.124 -0.068 RESID 120 (L): -2.667 0.610 -0.208 -0.301 2.924 -0.351 RESID 121 (I): 3.859 0.184 -0.547 -0.176 2.467 0.463 RESID 122 (D): -2.358 -0.370 0.008 -0.462 -1.948 0.095 RESID 123 (R): -8.050 -0.089 0.248 -1.460 0.412 -0.905 RESID 124 (E): -0.503 0.167 -1.426 -1.058 0.940 -0.253 RESID 125 (G): -1.353 ----- 0.808 -0.021 ----- -0.296 RESID 126 (K): 2.249 -0.202 0.703 0.125 -0.815 0.911 RESID 127 (I): -3.039 -0.377 1.263 0.886 0.555 -0.506 RESID 128 (V): -2.452 0.331 0.541 -0.266 1.497 0.776 RESID 129 (K): 0.796 -0.146 -1.503 2.506 3.016 0.261 RESID 130 (L): -1.914 -0.060 -0.488 0.039 2.684 -0.314 RESID 131 (T): -6.322 0.388 1.616 -0.543 -0.278 0.066 RESID 132 (R): ----- 0.683 ----- -0.885 3.594 ----- RESID 133 (L): -4.516 0.223 ----- -1.073 0.553 -0.031 RESID 134 (Y): 2.939 0.680 ----- -2.425 -0.822 -0.699 RESID 135 (N): ----- 0.021 ----- -1.595 1.706 ----- RESID 136 (E): ----- -0.041 0.560 1.296 -0.015 ----- RESID 137 (E): 2.578 0.095 1.107 0.572 0.714 -0.249 RESID 138 (E): 0.917 0.107 1.792 0.163 0.677 0.443 RESID 139 (F): 2.130 0.172 0.762 1.058 0.889 0.338 RESID 140 (A): -1.531 0.305 1.806 -0.199 -0.166 0.615 RESID 141 (S): -1.149 0.200 0.421 -0.940 -0.254 -0.433 RESID 142 (L): 3.750 -0.054 -1.202 0.738 0.140 -0.324 RESID 143 (V): 0.124 -0.188 0.411 -0.540 1.147 -0.282 RESID 144 (Q): -0.180 0.166 -0.084 0.330 4.621 -0.012 RESID 145 (Q): -0.049 -0.010 0.248 0.345 -1.082 -0.146 RESID 146 (I): -0.983 -0.315 -0.885 2.329 1.477 -0.387 RESID 147 (N): -1.425 -0.185 1.123 0.116 0.110 -0.538 RESID 148 (E): -3.278 -0.112 1.361 -0.266 0.010 0.495 RESID 149 (M): 1.586 0.020 1.814 0.060 2.423 0.357 RESID 150 (L): 2.774 -0.051 0.124 0.088 0.837 0.223 RESID 151 (K): 2.013 -0.226 -0.597 1.190 -0.512 -0.386 RESID 152 (E): 1.807 0.493 -0.083 -1.772 1.699 -0.215 RESID 153 (G): 2.177 ----- 0.278 0.112 ----- 0.567 RESID 158 (H): ----- -0.067 1.159 1.096 0.692 ----- DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 137 Average Difference: 0.419 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 164 Average Difference: -0.016 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 142 Average Difference: -0.242 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 152 Average Difference: -0.162 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 140 Average Difference: -0.366 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 137 Average Difference: 0.038 +/- 0.605 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.481 -0.551 RESID 3 (L): CA 58.669 58.669 54.589 4.080 RESID 3 (L): CB 42.010 42.010 41.435 0.575 RESID 4 (G): C 173.604 173.604 173.802 -0.198 RESID 4 (G): CA 46.072 46.072 45.459 0.613 RESID 5 (Y): N 116.195 116.195 122.788 -6.593 RESID 5 (Y): HA 4.769 4.769 4.731 0.038 RESID 5 (Y): C 177.898 177.898 176.648 1.250 RESID 5 (Y): CA 60.102 60.102 59.723 0.379 RESID 5 (Y): CB 39.615 39.615 38.908 0.707 RESID 5 (Y): H 7.849 7.849 7.388 0.461 RESID 6 (I): N 115.338 115.338 116.700 -1.362 RESID 6 (I): HA 4.514 4.514 4.441 0.073 RESID 6 (I): C 175.977 175.977 175.988 -0.011 RESID 6 (I): CA 61.623 61.623 60.842 0.781 RESID 6 (I): CB 38.270 38.270 38.630 -0.360 RESID 6 (I): H 8.687 8.687 8.329 0.358 RESID 7 (V): N 113.122 113.122 122.313 -9.191 RESID 7 (V): HA 4.730 4.730 4.247 0.483 RESID 7 (V): C 174.331 174.331 174.561 -0.230 RESID 7 (V): CA 58.867 58.867 61.275 -2.408 RESID 7 (V): CB 34.475 34.475 33.524 0.951 RESID 7 (V): H 6.845 6.845 7.453 -0.608 RESID 8 (R): N 117.597 117.597 124.749 -7.152 RESID 8 (R): HA 4.539 4.539 4.576 -0.037 RESID 8 (R): C 175.618 175.618 174.419 1.199 RESID 8 (R): CA 53.717 53.717 54.343 -0.625 RESID 8 (R): CB 34.126 34.126 32.207 1.919 RESID 8 (R): H 7.978 7.978 8.264 -0.286 RESID 9 (I): N 118.377 118.377 121.555 -3.178 RESID 9 (I): HA 3.465 3.465 3.911 -0.446 RESID 9 (I): C 177.771 177.771 177.529 0.242 RESID 9 (I): CA 62.350 62.350 62.730 -0.380 RESID 9 (I): CB 37.049 37.049 37.427 -0.378 RESID 9 (I): H 8.085 8.085 8.361 -0.276 RESID 10 (G): N 115.204 115.204 115.069 0.135 RESID 10 (G): C 174.235 174.235 174.159 0.076 RESID 10 (G): CA 44.763 44.763 44.654 0.109 RESID 10 (G): H 9.149 9.149 9.163 -0.014 RESID 11 (E): N 119.157 119.157 121.376 -2.219 RESID 11 (E): HA 4.392 4.392 4.454 -0.062 RESID 11 (E): C 176.729 176.729 175.713 1.016 RESID 11 (E): CA 55.108 55.108 54.938 0.170 RESID 11 (E): CB 31.473 31.473 31.043 0.430 RESID 11 (E): H 7.631 7.631 7.714 -0.083 RESID 12 (M): N 119.646 119.646 123.315 -3.669 RESID 12 (M): HA 4.593 4.593 4.619 -0.026 RESID 12 (M): C 177.162 177.162 176.154 1.008 RESID 12 (M): CA 54.475 54.475 55.507 -1.032 RESID 12 (M): CB 30.749 30.749 33.015 -2.266 RESID 12 (M): H 8.566 8.566 8.567 -0.001 RESID 13 (A): N 129.735 129.735 129.058 0.677 RESID 13 (A): HA 4.293 4.293 4.591 -0.298 RESID 13 (A): C 175.992 175.992 175.769 0.223 RESID 13 (A): CA 50.676 50.676 50.371 0.305 RESID 13 (A): CB 18.125 18.125 18.691 -0.566 RESID 13 (A): H 8.626 8.626 8.736 -0.110 RESID 14 (P): HA 4.253 4.253 4.366 -0.113 RESID 14 (P): C 176.066 176.066 175.671 0.395 RESID 14 (P): CA 63.478 63.478 62.855 0.623 RESID 14 (P): CB 32.987 32.987 31.874 1.113 RESID 15 (D): N 123.075 123.075 121.512 1.563 RESID 15 (D): HA 4.700 4.700 4.490 0.210 RESID 15 (D): C 176.067 176.067 175.189 0.878 RESID 15 (D): CA 53.628 53.628 54.913 -1.284 RESID 15 (D): CB 41.613 41.613 41.996 -0.383 RESID 15 (D): H 8.373 8.373 8.451 -0.078 RESID 16 (F): N 114.256 114.256 117.405 -3.149 RESID 16 (F): HA 4.869 4.869 4.980 -0.111 RESID 16 (F): C 173.028 173.028 173.328 -0.300 RESID 16 (F): CA 56.721 56.721 55.684 1.037 RESID 16 (F): CB 40.560 40.560 41.790 -1.230 RESID 16 (F): H 7.950 7.950 7.578 0.372 RESID 17 (T): N 116.459 116.459 117.462 -1.003 RESID 17 (T): HA 5.244 5.244 5.204 0.040 RESID 17 (T): C 172.722 172.722 173.678 -0.956 RESID 17 (T): CA 62.061 62.061 61.546 0.515 RESID 17 (T): CB 70.882 70.882 69.698 1.183 RESID 17 (T): H 8.596 8.596 8.560 0.036 RESID 18 (I): N 128.165 128.165 127.528 0.637 RESID 18 (I): HA 4.995 4.995 4.599 0.396 RESID 18 (I): C 172.309 172.309 174.130 -1.821 RESID 18 (I): CA 59.123 59.123 59.169 -0.046 RESID 18 (I): CB 43.984 43.984 41.771 2.213 RESID 18 (I): H 9.574 9.574 8.908 0.666 RESID 19 (T): N 124.473 124.473 123.701 0.772 RESID 19 (T): HA 4.821 4.821 5.231 -0.410 RESID 19 (T): C 174.104 174.104 174.642 -0.538 RESID 19 (T): CA 62.316 62.316 62.645 -0.329 RESID 19 (T): CB 69.287 69.287 69.419 -0.132 RESID 19 (T): H 9.081 9.081 8.647 0.434 RESID 20 (L): N 125.167 125.167 125.630 -0.463 RESID 20 (L): HA 5.082 5.082 4.950 0.132 RESID 20 (L): C 181.023 181.023 179.407 1.616 RESID 20 (L): CA 54.191 54.191 53.910 0.281 RESID 20 (L): CB 42.219 42.219 43.279 -1.060 RESID 20 (L): H 9.227 9.227 8.865 0.362 RESID 21 (T): N 109.887 109.887 114.066 -4.179 RESID 21 (T): HA 3.831 3.831 4.036 -0.205 RESID 21 (T): C 174.716 174.716 175.168 -0.452 RESID 21 (T): CA 64.992 64.992 65.557 -0.565 RESID 21 (T): CB 68.529 68.529 68.754 -0.225 RESID 21 (T): H 8.603 8.603 8.598 0.005 RESID 22 (D): N 117.311 117.311 117.451 -0.140 RESID 22 (D): HA 4.594 4.594 4.650 -0.056 RESID 22 (D): C 177.771 177.771 177.105 0.666 RESID 22 (D): CA 53.173 53.173 53.658 -0.485 RESID 22 (D): CB 40.449 40.449 40.651 -0.202 RESID 22 (D): H 7.530 7.530 8.055 -0.525 RESID 23 (G): N 108.847 108.847 108.839 0.008 RESID 23 (G): C 174.806 174.806 174.651 0.155 RESID 23 (G): CA 45.028 45.028 44.911 0.117 RESID 23 (G): H 8.203 8.203 7.811 0.392 RESID 24 (K): N 122.092 122.092 119.717 2.375 RESID 24 (K): HA 4.267 4.267 4.210 0.057 RESID 24 (K): C 175.350 175.350 176.040 -0.690 RESID 24 (K): CA 57.060 57.060 56.503 0.557 RESID 24 (K): CB 33.271 33.271 32.971 0.300 RESID 24 (K): H 7.881 7.881 8.033 -0.152 RESID 25 (Q): N 119.585 119.585 120.911 -1.326 RESID 25 (Q): HA 5.561 5.561 4.991 0.570 RESID 25 (Q): C 176.631 176.631 175.348 1.283 RESID 25 (Q): CA 54.572 54.572 54.797 -0.226 RESID 25 (Q): CB 31.621 31.621 30.193 1.428 RESID 25 (Q): H 8.365 8.365 8.507 -0.142 RESID 26 (V): N 123.115 123.115 126.891 -3.776 RESID 26 (V): HA 4.466 4.466 4.503 -0.037 RESID 26 (V): C 174.390 174.390 173.842 0.548 RESID 26 (V): CA 61.142 61.142 59.642 1.500 RESID 26 (V): CB 35.962 35.962 34.261 1.700 RESID 26 (V): H 9.069 9.069 8.710 0.359 RESID 27 (T): N 122.509 122.509 123.930 -1.421 RESID 27 (T): HA 5.437 5.437 5.140 0.297 RESID 27 (T): C 176.330 176.330 175.919 0.411 RESID 27 (T): CA 60.068 60.068 60.614 -0.546 RESID 27 (T): CB 70.655 70.655 70.447 0.208 RESID 27 (T): H 8.256 8.256 8.572 -0.316 RESID 28 (L): N 131.816 131.816 125.946 5.870 RESID 28 (L): HA 3.607 3.607 3.777 -0.170 RESID 28 (L): C 180.093 180.093 178.519 1.574 RESID 28 (L): CA 59.264 59.264 57.646 1.618 RESID 28 (L): CB 39.396 39.396 41.316 -1.920 RESID 28 (L): H 8.311 8.311 8.405 -0.094 RESID 29 (S): N 114.727 114.727 115.090 -0.363 RESID 29 (S): HA 4.003 4.003 4.177 -0.174 RESID 29 (S): C 177.762 177.762 176.559 1.203 RESID 29 (S): CA 60.896 60.896 61.218 -0.322 RESID 29 (S): CB 61.091 61.091 62.537 -1.446 RESID 29 (S): H 9.491 9.491 8.360 1.131 RESID 30 (S): N 119.100 119.100 115.633 3.467 RESID 30 (S): HA 4.476 4.476 4.375 0.101 RESID 30 (S): C 175.104 175.104 174.941 0.163 RESID 30 (S): CA 60.661 60.661 59.941 0.720 RESID 30 (S): CB 63.174 63.174 63.586 -0.411 RESID 30 (S): H 7.878 7.878 7.700 0.178 RESID 31 (L): N 121.415 121.415 118.380 3.035 RESID 31 (L): HA 4.258 4.258 4.449 -0.191 RESID 31 (L): C 175.710 175.710 176.435 -0.725 RESID 31 (L): CA 53.804 53.804 54.089 -0.285 RESID 31 (L): CB 41.285 41.285 42.094 -0.809 RESID 31 (L): H 8.026 8.026 7.538 0.488 RESID 32 (R): N 119.061 119.061 120.038 -0.977 RESID 32 (R): HA 4.411 4.411 4.079 0.332 RESID 32 (R): C 177.585 177.585 176.920 0.665 RESID 32 (R): CA 57.590 57.590 56.944 0.646 RESID 32 (R): CB 29.497 29.497 29.149 0.348 RESID 32 (R): H 6.788 6.788 7.307 -0.519 RESID 33 (G): N 114.033 114.033 112.798 1.235 RESID 33 (G): C 173.456 173.456 173.578 -0.122 RESID 33 (G): CA 44.684 44.684 44.778 -0.094 RESID 33 (G): H 9.120 9.120 8.539 0.581 RESID 34 (K): N 120.270 120.270 120.458 -0.188 RESID 34 (K): HA 4.606 4.606 4.568 0.038 RESID 34 (K): C 175.350 175.350 175.717 -0.367 RESID 34 (K): CA 54.786 54.786 54.167 0.619 RESID 34 (K): CB 34.125 34.125 35.630 -1.506 RESID 34 (K): H 8.146 8.146 7.537 0.609 RESID 35 (V): N 122.059 122.059 122.053 0.006 RESID 35 (V): HA 4.020 4.020 4.245 -0.225 RESID 35 (V): C 174.699 174.699 173.849 0.850 RESID 35 (V): CA 63.108 63.108 61.348 1.760 RESID 35 (V): CB 33.022 33.022 32.693 0.329 RESID 35 (V): H 8.757 8.757 8.198 0.559 RESID 36 (V): N 125.815 125.815 129.069 -3.254 RESID 36 (V): HA 4.856 4.856 4.940 -0.084 RESID 36 (V): C 174.622 174.622 174.138 0.484 RESID 36 (V): CA 60.078 60.078 60.178 -0.100 RESID 36 (V): CB 35.605 35.605 33.588 2.017 RESID 36 (V): H 8.485 8.485 8.838 -0.353 RESID 37 (M): N 126.478 126.478 128.421 -1.943 RESID 37 (M): HA 5.383 5.383 5.034 0.349 RESID 37 (M): C 173.473 173.473 173.598 -0.125 RESID 37 (M): CA 53.661 53.661 54.232 -0.571 RESID 37 (M): CB 35.948 35.948 34.882 1.067 RESID 37 (M): H 8.694 8.694 8.977 -0.283 RESID 38 (L): N 124.275 124.275 128.276 -4.001 RESID 38 (L): HA 5.100 5.100 5.162 -0.062 RESID 38 (L): C 175.828 175.828 175.139 0.689 RESID 38 (L): CA 52.144 52.144 53.054 -0.910 RESID 38 (L): CB 42.898 42.898 43.019 -0.121 RESID 38 (L): H 9.181 9.181 9.258 -0.077 RESID 39 (Q): N 124.390 124.390 122.029 2.361 RESID 39 (Q): HA 5.369 5.369 5.011 0.358 RESID 39 (Q): C 175.696 175.696 174.547 1.149 RESID 39 (Q): CA 54.025 54.025 52.898 1.127 RESID 39 (Q): CB 28.735 28.735 30.903 -2.168 RESID 39 (Q): H 8.325 8.325 8.038 0.287 RESID 40 (F): N 128.800 128.800 124.742 4.058 RESID 40 (F): HA 5.182 5.182 5.692 -0.510 RESID 40 (F): C 175.432 175.432 176.045 -0.613 RESID 40 (F): CA 59.370 59.370 57.510 1.860 RESID 40 (F): CB 39.256 39.256 40.058 -0.802 RESID 40 (F): H 8.899 8.899 9.466 -0.567 RESID 41 (T): N 117.616 117.616 116.381 1.235 RESID 41 (T): HA 5.274 5.274 4.662 0.612 RESID 41 (T): C 170.795 170.795 172.559 -1.764 RESID 41 (T): CA 59.448 59.448 59.367 0.081 RESID 41 (T): CB 70.892 70.892 71.427 -0.535 RESID 41 (T): H 8.589 8.589 8.964 -0.375 RESID 42 (A): N 122.005 122.005 124.010 -2.005 RESID 42 (A): HA 4.162 4.162 4.984 -0.822 RESID 42 (A): C 177.618 177.618 176.155 1.463 RESID 42 (A): CA 52.454 52.454 49.570 2.884 RESID 42 (A): CB 20.704 20.704 21.037 -0.333 RESID 42 (A): H 7.201 7.201 8.138 -0.937 RESID 43 (S): N 117.426 117.426 117.348 0.078 RESID 43 (S): HA 1.542 1.542 2.788 -1.246 RESID 43 (S): C 174.845 174.845 173.330 1.515 RESID 43 (S): CA 60.202 60.202 58.517 1.685 RESID 43 (S): CB 63.040 63.040 61.701 1.339 RESID 43 (S): H 9.472 9.472 8.680 0.792 RESID 44 (W): N 116.512 116.512 115.487 1.025 RESID 44 (W): HA 4.495 4.495 4.768 -0.273 RESID 44 (W): C 176.297 176.297 175.336 0.961 RESID 44 (W): CA 53.405 53.405 55.259 -1.854 RESID 44 (W): CB 29.450 29.450 29.424 0.026 RESID 44 (W): H 6.345 6.345 6.716 -0.371 RESID 45 (C): N 125.015 125.015 122.444 2.571 RESID 45 (C): HA 4.501 4.501 4.547 -0.046 RESID 45 (C): C 176.409 176.409 176.548 -0.139 RESID 45 (C): CA 58.904 58.904 59.509 -0.605 RESID 45 (C): CB 28.203 28.203 28.035 0.168 RESID 45 (C): H 6.982 6.982 7.521 -0.539 RESID 46 (G): CA 47.225 47.225 46.404 0.821 RESID 47 (V): HA 3.804 3.804 3.741 0.063 RESID 47 (V): CA 66.661 66.661 65.363 1.298 RESID 47 (V): CB 31.506 31.506 31.433 0.073 RESID 48 (C): HA 3.875 3.875 4.423 -0.548 RESID 48 (C): C 177.961 177.961 176.887 1.074 RESID 48 (C): CA 65.053 65.053 61.718 3.335 RESID 48 (C): CB 28.741 28.741 26.761 1.980 RESID 49 (R): N 115.039 115.039 116.774 -1.735 RESID 49 (R): HA 3.898 3.898 4.058 -0.160 RESID 49 (R): C 177.871 177.871 176.825 1.046 RESID 49 (R): CA 59.837 59.837 58.174 1.663 RESID 49 (R): CB 30.585 30.585 29.589 0.996 RESID 49 (R): H 7.658 7.658 7.492 0.166 RESID 50 (K): N 117.909 117.909 117.914 -0.005 RESID 50 (K): HA 4.098 4.098 4.204 -0.106 RESID 50 (K): C 177.723 177.723 177.959 -0.236 RESID 50 (K): CA 58.198 58.198 58.028 0.170 RESID 50 (K): CB 32.803 32.803 33.348 -0.545 RESID 50 (K): H 7.385 7.385 7.605 -0.220 RESID 51 (E): N 117.196 117.196 119.948 -2.752 RESID 51 (E): HA 3.453 3.453 3.486 -0.033 RESID 51 (E): C 179.194 179.194 178.900 0.294 RESID 51 (E): CA 57.754 57.754 59.103 -1.349 RESID 51 (E): CB 29.825 29.825 29.194 0.631 RESID 51 (E): H 7.764 7.764 8.016 -0.252 RESID 52 (M): N 118.785 118.785 119.683 -0.898 RESID 52 (M): HA 3.979 3.979 4.662 -0.683 RESID 52 (M): C 174.346 174.346 175.803 -1.457 RESID 52 (M): CA 62.384 62.384 61.251 1.133 RESID 52 (M): CB 32.805 32.805 30.771 2.034 RESID 52 (M): H 8.100 8.100 8.149 -0.049 RESID 53 (P): HA 4.299 4.299 4.268 0.031 RESID 53 (P): C 179.242 179.242 179.584 -0.342 RESID 53 (P): CA 65.708 65.708 66.469 -0.761 RESID 53 (P): CB 31.570 31.570 31.465 0.105 RESID 54 (F): N 116.067 116.067 116.998 -0.931 RESID 54 (F): HA 4.372 4.372 4.304 0.068 RESID 54 (F): C 178.283 178.283 178.133 0.150 RESID 54 (F): CA 61.249 61.249 62.839 -1.589 RESID 54 (F): CB 38.366 38.366 38.683 -0.317 RESID 54 (F): H 7.251 7.251 7.803 -0.552 RESID 55 (I): N 122.051 122.051 120.669 1.382 RESID 55 (I): HA 3.746 3.746 3.850 -0.104 RESID 55 (I): C 179.005 179.005 178.147 0.858 RESID 55 (I): CA 66.678 66.678 66.244 0.434 RESID 55 (I): CB 37.449 37.449 37.863 -0.414 RESID 55 (I): H 7.935 7.935 9.103 -1.168 RESID 56 (E): N 120.941 120.941 119.979 0.962 RESID 56 (E): HA 4.578 4.578 4.312 0.266 RESID 56 (E): C 177.034 177.034 178.619 -1.585 RESID 56 (E): CA 59.607 59.607 59.825 -0.218 RESID 56 (E): CB 29.640 29.640 29.346 0.294 RESID 56 (E): H 8.657 8.657 8.598 0.059 RESID 57 (K): N 114.712 114.712 118.749 -4.037 RESID 57 (K): HA 4.165 4.165 3.982 0.183 RESID 57 (K): C 177.831 177.831 179.047 -1.216 RESID 57 (K): CA 59.905 59.905 59.652 0.253 RESID 57 (K): CB 33.873 33.873 32.527 1.346 RESID 57 (K): H 7.719 7.719 8.222 -0.503 RESID 58 (D): N 114.953 114.953 115.599 -0.646 RESID 58 (D): HA 4.843 4.843 4.799 0.044 RESID 58 (D): C 176.515 176.515 178.521 -2.006 RESID 58 (D): CA 56.125 56.125 55.424 0.701 RESID 58 (D): CB 42.087 42.087 42.410 -0.323 RESID 58 (D): H 8.783 8.783 8.361 0.422 RESID 59 (I): N 115.807 115.807 120.858 -5.051 RESID 59 (I): HA 4.268 4.268 4.201 0.067 RESID 59 (I): C 176.369 176.369 176.799 -0.430 RESID 59 (I): CA 63.757 63.757 63.699 0.058 RESID 59 (I): CB 40.396 40.396 39.120 1.276 RESID 59 (I): H 7.455 7.455 8.100 -0.645 RESID 60 (W): N 120.937 120.937 121.969 -1.032 RESID 60 (W): HA 4.727 4.727 4.457 0.270 RESID 60 (W): C 177.428 177.428 178.182 -0.754 RESID 60 (W): CA 60.644 60.644 60.186 0.458 RESID 60 (W): CB 30.907 30.907 31.030 -0.123 RESID 60 (W): H 9.012 9.012 8.818 0.194 RESID 61 (L): N 113.624 113.624 119.422 -5.798 RESID 61 (L): HA 3.572 3.572 3.988 -0.416 RESID 61 (L): C 179.473 179.473 178.184 1.289 RESID 61 (L): CA 57.569 57.569 57.479 0.090 RESID 61 (L): CB 41.040 41.040 41.405 -0.365 RESID 61 (L): H 9.210 9.210 8.449 0.761 RESID 62 (K): N 112.991 112.991 116.512 -3.521 RESID 62 (K): HA 3.889 3.889 3.997 -0.108 RESID 62 (K): C 178.111 178.111 176.781 1.330 RESID 62 (K): CA 56.667 56.667 57.383 -0.716 RESID 62 (K): CB 31.651 31.651 32.402 -0.751 RESID 62 (K): H 6.216 6.216 7.627 -1.411 RESID 63 (H): N 114.656 114.656 115.076 -0.420 RESID 63 (H): HA 4.943 4.943 4.546 0.397 RESID 63 (H): C 177.057 177.057 175.048 2.009 RESID 63 (H): CA 56.133 56.133 55.892 0.241 RESID 63 (H): CB 33.235 33.235 31.951 1.284 RESID 63 (H): H 7.067 7.067 7.180 -0.113 RESID 64 (K): N 119.155 119.155 118.093 1.062 RESID 64 (K): HA 3.513 3.513 2.058 1.455 RESID 64 (K): C 177.074 177.074 176.818 0.256 RESID 64 (K): CA 59.166 59.166 58.399 0.767 RESID 64 (K): CB 28.740 28.740 30.515 -1.775 RESID 64 (K): H 8.114 8.114 8.088 0.026 RESID 65 (D): N 117.882 117.882 120.316 -2.434 RESID 65 (D): HA 4.714 4.714 4.597 0.117 RESID 65 (D): C 175.195 175.195 177.648 -2.453 RESID 65 (D): CA 54.204 54.204 55.586 -1.382 RESID 65 (D): CB 40.564 40.564 42.807 -2.243 RESID 65 (D): H 7.963 7.963 8.015 -0.052 RESID 66 (N): N 122.091 122.091 116.904 5.187 RESID 66 (N): HA 4.659 4.659 4.271 0.388 RESID 66 (N): C 176.046 176.046 175.054 0.992 RESID 66 (N): CA 52.799 52.799 54.864 -2.065 RESID 66 (N): CB 39.054 39.054 38.091 0.963 RESID 66 (N): H 8.184 8.184 8.336 -0.152 RESID 67 (A): N 128.893 128.893 115.551 13.342 RESID 67 (A): HA 4.295 4.295 3.887 0.408 RESID 67 (A): C 177.886 177.886 176.473 1.413 RESID 67 (A): CA 54.049 54.049 54.293 -0.244 RESID 67 (A): CB 18.549 18.549 18.491 0.058 RESID 67 (A): H 8.806 8.806 7.871 0.935 RESID 68 (D): N 116.612 116.612 117.867 -1.255 RESID 68 (D): HA 4.823 4.823 4.975 -0.152 RESID 68 (D): C 173.310 173.310 173.616 -0.306 RESID 68 (D): CA 54.202 54.202 54.037 0.165 RESID 68 (D): CB 40.892 40.892 43.499 -2.607 RESID 68 (D): H 8.759 8.759 8.035 0.724 RESID 69 (F): N 119.640 119.640 122.645 -3.005 RESID 69 (F): HA 5.741 5.741 5.109 0.632 RESID 69 (F): C 173.860 173.860 173.442 0.418 RESID 69 (F): CA 56.192 56.192 56.270 -0.078 RESID 69 (F): CB 43.496 43.496 41.235 2.261 RESID 69 (F): H 7.912 7.912 7.905 0.007 RESID 70 (A): N 130.226 130.226 132.969 -2.743 RESID 70 (A): HA 4.321 4.321 4.737 -0.416 RESID 70 (A): C 171.945 171.945 174.738 -2.793 RESID 70 (A): CA 51.573 51.573 50.492 1.081 RESID 70 (A): CB 23.273 23.273 20.501 2.772 RESID 70 (A): H 8.298 8.298 8.989 -0.691 RESID 71 (L): N 122.090 122.090 126.681 -4.591 RESID 71 (L): HA 5.120 5.120 4.957 0.163 RESID 71 (L): C 174.836 174.836 175.246 -0.410 RESID 71 (L): CA 53.348 53.348 53.666 -0.318 RESID 71 (L): CB 46.617 46.617 43.786 2.831 RESID 71 (L): H 7.217 7.217 8.567 -1.350 RESID 72 (I): N 123.189 123.189 125.724 -2.535 RESID 72 (I): HA 4.336 4.336 4.688 -0.352 RESID 72 (I): C 175.377 175.377 174.911 0.466 RESID 72 (I): CA 60.236 60.236 59.752 0.484 RESID 72 (I): CB 42.355 42.355 41.437 0.918 RESID 72 (I): H 8.211 8.211 8.890 -0.679 RESID 73 (G): N 114.189 114.189 114.813 -0.624 RESID 73 (G): C 172.626 172.626 173.277 -0.651 RESID 73 (G): CA 44.213 44.213 43.993 0.220 RESID 73 (G): H 9.202 9.202 8.642 0.560 RESID 74 (I): N 126.577 126.577 127.991 -1.414 RESID 74 (I): HA 3.873 3.873 4.547 -0.674 RESID 74 (I): C 174.792 174.792 174.887 -0.095 RESID 74 (I): CA 61.660 61.660 60.787 0.873 RESID 74 (I): CB 37.394 37.394 38.274 -0.880 RESID 74 (I): H 9.279 9.279 9.122 0.157 RESID 75 (D): N 129.040 129.040 128.621 0.419 RESID 75 (D): HA 5.213 5.213 5.250 -0.037 RESID 75 (D): C 175.696 175.696 176.105 -0.409 RESID 75 (D): CA 52.425 52.425 53.738 -1.313 RESID 75 (D): CB 41.673 41.673 43.433 -1.760 RESID 75 (D): H 8.592 8.592 8.594 -0.002 RESID 76 (R): N 128.762 128.762 123.788 4.974 RESID 76 (R): HA 4.346 4.346 4.282 0.064 RESID 76 (R): C 174.562 174.562 177.484 -2.922 RESID 76 (R): CA 58.885 58.885 58.157 0.728 RESID 76 (R): CB 32.732 32.732 30.697 2.035 RESID 76 (R): H 8.842 8.842 8.197 0.645 RESID 77 (D): N 128.451 128.451 117.564 10.887 RESID 77 (D): HA 4.473 4.473 4.654 -0.181 RESID 77 (D): C 173.969 173.969 176.177 -2.208 RESID 77 (D): CA 56.139 56.139 54.382 1.757 RESID 77 (D): CB 42.541 42.541 39.892 2.649 RESID 77 (D): H 8.256 8.256 8.446 -0.190 RESID 78 (E): N 114.796 114.796 120.865 -6.069 RESID 78 (E): HA 5.060 5.060 4.692 0.368 RESID 78 (E): C 174.225 174.225 174.511 -0.286 RESID 78 (E): CA 54.220 54.220 53.890 0.330 RESID 78 (E): CB 32.842 32.842 30.400 2.442 RESID 78 (E): H 8.010 8.010 7.542 0.468 RESID 79 (P): HA 4.579 4.579 4.596 -0.017 RESID 79 (P): C 177.508 177.508 177.692 -0.184 RESID 79 (P): CA 62.067 62.067 62.343 -0.276 RESID 79 (P): CB 33.096 33.096 32.823 0.273 RESID 80 (L): N 122.209 122.209 121.167 1.042 RESID 80 (L): HA 3.927 3.927 3.924 0.003 RESID 80 (L): C 177.847 177.847 178.791 -0.944 RESID 80 (L): CA 59.188 59.188 59.207 -0.019 RESID 80 (L): CB 42.001 42.001 41.043 0.958 RESID 80 (L): H 8.943 8.943 8.452 0.491 RESID 81 (E): N 115.361 115.361 118.159 -2.798 RESID 81 (E): HA 3.999 3.999 4.000 -0.001 RESID 81 (E): C 180.044 180.044 179.080 0.964 RESID 81 (E): CA 60.552 60.552 59.516 1.036 RESID 81 (E): CB 28.723 28.723 28.585 0.138 RESID 81 (E): H 9.534 9.534 8.968 0.566 RESID 82 (K): N 118.582 118.582 120.552 -1.970 RESID 82 (K): HA 4.183 4.183 4.118 0.065 RESID 82 (K): C 179.226 179.226 178.852 0.374 RESID 82 (K): CA 58.248 58.248 58.606 -0.358 RESID 82 (K): CB 32.912 32.912 31.558 1.353 RESID 82 (K): H 7.332 7.332 7.993 -0.661 RESID 83 (V): N 122.971 122.971 120.392 2.579 RESID 83 (V): HA 3.554 3.554 3.700 -0.146 RESID 83 (V): C 178.331 178.331 178.785 -0.454 RESID 83 (V): CA 67.063 67.063 66.514 0.549 RESID 83 (V): CB 31.497 31.497 31.704 -0.207 RESID 83 (V): H 7.743 7.743 7.878 -0.135 RESID 84 (L): N 119.209 119.209 119.624 -0.415 RESID 84 (L): HA 4.030 4.030 3.993 0.037 RESID 84 (L): C 180.647 180.647 178.848 1.799 RESID 84 (L): CA 57.975 57.975 58.262 -0.287 RESID 84 (L): CB 42.010 42.010 41.069 0.941 RESID 84 (L): H 8.706 8.706 8.484 0.222 RESID 85 (A): N 120.801 120.801 121.633 -0.832 RESID 85 (A): HA 4.198 4.198 4.062 0.136 RESID 85 (A): C 180.253 180.253 178.994 1.259 RESID 85 (A): CA 54.947 54.947 54.916 0.031 RESID 85 (A): CB 17.973 17.973 18.475 -0.502 RESID 85 (A): H 7.440 7.440 7.860 -0.420 RESID 86 (F): N 123.035 123.035 119.660 3.375 RESID 86 (F): HA 4.905 4.905 4.157 0.748 RESID 86 (F): C 179.015 179.015 176.630 2.385 RESID 86 (F): CA 56.648 56.648 60.759 -4.111 RESID 86 (F): CB 39.249 39.249 39.635 -0.386 RESID 86 (F): H 8.040 8.040 8.385 -0.345 RESID 87 (A): N 123.932 123.932 121.855 2.077 RESID 87 (A): HA 3.480 3.480 3.858 -0.378 RESID 87 (A): C 179.800 179.800 179.661 0.139 RESID 87 (A): CA 55.183 55.183 54.912 0.271 RESID 87 (A): CB 17.602 17.602 18.494 -0.892 RESID 87 (A): H 8.453 8.453 8.411 0.042 RESID 88 (K): N 116.535 116.535 116.777 -0.242 RESID 88 (K): HA 4.030 4.030 3.940 0.090 RESID 88 (K): C 179.562 179.562 178.071 1.491 RESID 88 (K): CA 59.063 59.063 58.670 0.392 RESID 88 (K): CB 32.466 32.466 31.884 0.582 RESID 88 (K): H 7.664 7.664 7.841 -0.177 RESID 89 (S): N 113.619 113.619 112.762 0.857 RESID 89 (S): HA 4.271 4.271 4.316 -0.045 RESID 89 (S): C 177.004 177.004 174.938 2.066 RESID 89 (S): CA 61.139 61.139 60.056 1.083 RESID 89 (S): CB 63.327 63.327 63.546 -0.219 RESID 89 (S): H 8.417 8.417 7.507 0.910 RESID 90 (T): N 109.601 109.601 109.064 0.537 RESID 90 (T): HA 4.287 4.287 4.401 -0.114 RESID 90 (T): C 176.074 176.074 174.781 1.293 RESID 90 (T): CA 62.926 62.926 60.525 2.401 RESID 90 (T): CB 70.563 70.563 69.770 0.793 RESID 90 (T): H 7.710 7.710 7.521 0.189 RESID 91 (G): N 110.243 110.243 110.636 -0.393 RESID 91 (G): C 174.815 174.815 173.821 0.994 RESID 91 (G): CA 46.042 46.042 45.451 0.591 RESID 91 (G): H 7.609 7.609 7.374 0.235 RESID 92 (V): N 112.099 112.099 121.983 -9.884 RESID 92 (V): HA 4.309 4.309 3.307 1.002 RESID 92 (V): C 178.372 178.372 175.525 2.847 RESID 92 (V): CA 60.696 60.696 63.006 -2.310 RESID 92 (V): CB 32.337 32.337 29.126 3.211 RESID 92 (V): H 7.046 7.046 7.842 -0.796 RESID 93 (T): N 114.289 114.289 117.550 -3.261 RESID 93 (T): HA 4.457 4.457 4.456 0.001 RESID 93 (T): C 175.115 175.115 173.773 1.342 RESID 93 (T): CA 61.280 61.280 62.940 -1.660 RESID 93 (T): CB 70.314 70.314 69.590 0.724 RESID 93 (T): H 10.844 10.844 9.129 1.715 RESID 94 (Y): N 122.050 122.050 119.382 2.668 RESID 94 (Y): HA 3.740 3.740 4.565 -0.825 RESID 94 (Y): C 171.563 171.563 172.794 -1.231 RESID 94 (Y): CA 53.080 53.080 52.865 0.215 RESID 94 (Y): CB 34.195 34.195 37.065 -2.870 RESID 94 (Y): H 6.391 6.391 6.682 -0.291 RESID 95 (P): HA 4.105 4.105 4.314 -0.209 RESID 95 (P): C 175.152 175.152 175.523 -0.371 RESID 95 (P): CA 63.799 63.799 62.868 0.931 RESID 95 (P): CB 32.919 32.919 32.273 0.646 RESID 96 (L): N 122.325 122.325 122.950 -0.625 RESID 96 (L): HA 5.143 5.143 5.206 -0.063 RESID 96 (L): C 176.072 176.072 176.575 -0.503 RESID 96 (L): CA 52.794 52.794 53.456 -0.662 RESID 96 (L): CB 45.567 45.567 45.413 0.154 RESID 96 (L): H 8.256 8.256 8.359 -0.103 RESID 97 (G): N 107.295 107.295 107.445 -0.150 RESID 97 (G): C 171.546 171.546 172.096 -0.550 RESID 97 (G): CA 44.069 44.069 43.389 0.680 RESID 97 (G): H 9.177 9.177 8.972 0.205 RESID 98 (L): N 118.550 118.550 115.345 3.205 RESID 98 (L): HA 4.872 4.872 5.713 -0.841 RESID 98 (L): C 176.132 176.132 174.853 1.279 RESID 98 (L): CA 54.460 54.460 52.896 1.564 RESID 98 (L): CB 43.567 43.567 45.197 -1.630 RESID 98 (L): H 8.106 8.106 8.344 -0.238 RESID 99 (D): N 118.061 118.061 122.625 -4.564 RESID 99 (D): HA 5.403 5.403 5.070 0.333 RESID 99 (D): C 175.069 175.069 173.871 1.198 RESID 99 (D): CA 51.057 51.057 50.678 0.379 RESID 99 (D): CB 42.069 42.069 42.582 -0.513 RESID 99 (D): H 8.481 8.481 8.656 -0.175 RESID 100 (P): HA 4.564 4.564 4.272 0.292 RESID 100 (P): C 179.600 179.600 177.231 2.369 RESID 100 (P): CA 64.020 64.020 63.190 0.830 RESID 100 (P): CB 31.455 31.455 31.015 0.440 RESID 101 (G): N 114.780 114.780 113.210 1.570 RESID 101 (G): C 173.600 173.600 174.251 -0.651 RESID 101 (G): CA 46.175 46.175 44.992 1.183 RESID 101 (G): H 9.045 9.045 9.676 -0.631 RESID 102 (A): N 117.089 117.089 121.662 -4.573 RESID 102 (A): HA 4.376 4.376 4.051 0.326 RESID 102 (A): C 175.955 175.955 177.141 -1.186 RESID 102 (A): CA 52.693 52.693 52.841 -0.148 RESID 102 (A): CB 18.256 18.256 17.329 0.927 RESID 102 (A): H 8.257 8.257 7.923 0.334 RESID 103 (D): N 118.691 118.691 118.907 -0.216 RESID 103 (D): HA 4.444 4.444 4.460 -0.016 RESID 103 (D): C 179.021 179.021 177.752 1.269 RESID 103 (D): CA 57.935 57.935 56.815 1.121 RESID 103 (D): CB 41.368 41.368 41.502 -0.134 RESID 103 (D): H 6.739 6.739 8.186 -1.447 RESID 104 (I): N 126.075 126.075 119.730 6.345 RESID 104 (I): HA 3.682 3.682 3.754 -0.072 RESID 104 (I): C 179.321 179.321 177.535 1.786 RESID 104 (I): CA 66.522 66.522 62.753 3.769 RESID 104 (I): CB 36.754 36.754 36.974 -0.220 RESID 104 (I): H 11.476 11.476 8.623 2.853 RESID 105 (F): N 124.513 124.513 119.699 4.814 RESID 105 (F): HA 3.646 3.646 3.550 0.096 RESID 105 (F): C 177.818 177.818 176.274 1.544 RESID 105 (F): CA 62.948 62.948 60.896 2.052 RESID 105 (F): CB 38.350 38.350 39.407 -1.057 RESID 105 (F): H 9.473 9.473 8.840 0.633 RESID 106 (A): N 115.835 115.835 120.029 -4.194 RESID 106 (A): HA 4.927 4.927 4.617 0.310 RESID 106 (A): C 179.271 179.271 178.647 0.624 RESID 106 (A): CA 52.672 52.672 53.807 -1.135 RESID 106 (A): CB 19.093 19.093 18.413 0.680 RESID 106 (A): H 8.418 8.418 7.533 0.885 RESID 107 (K): N 116.823 116.823 116.400 0.423 RESID 107 (K): HA 4.145 4.145 3.996 0.149 RESID 107 (K): C 176.006 176.006 176.593 -0.587 RESID 107 (K): CA 57.980 57.980 58.047 -0.067 RESID 107 (K): CB 33.041 33.041 32.288 0.754 RESID 107 (K): H 8.106 8.106 7.502 0.604 RESID 108 (Y): N 114.793 114.793 115.113 -0.320 RESID 108 (Y): HA 4.311 4.311 4.593 -0.282 RESID 108 (Y): C 176.010 176.010 174.080 1.930 RESID 108 (Y): CA 59.270 59.270 58.909 0.361 RESID 108 (Y): CB 40.965 40.965 41.952 -0.987 RESID 108 (Y): H 7.811 7.811 7.510 0.301 RESID 109 (A): N 125.709 125.709 119.204 6.505 RESID 109 (A): HA 4.760 4.760 4.859 -0.099 RESID 109 (A): C 174.711 174.711 174.838 -0.127 RESID 109 (A): CA 50.276 50.276 49.489 0.787 RESID 109 (A): CB 21.924 21.924 21.681 0.243 RESID 109 (A): H 8.595 8.595 7.959 0.636 RESID 110 (L): N 117.834 117.834 120.931 -3.097 RESID 110 (L): HA 4.137 4.137 4.217 -0.080 RESID 110 (L): C 179.153 179.153 178.601 0.552 RESID 110 (L): CA 55.164 55.164 55.903 -0.739 RESID 110 (L): CB 42.292 42.292 42.564 -0.272 RESID 110 (L): H 7.814 7.814 8.356 -0.542 RESID 111 (R): N 119.787 119.787 123.197 -3.410 RESID 111 (R): HA 3.916 3.916 4.171 -0.255 RESID 111 (R): C 176.962 176.962 177.315 -0.353 RESID 111 (R): CA 60.538 60.538 59.674 0.864 RESID 111 (R): CB 30.424 30.424 30.043 0.381 RESID 111 (R): H 8.655 8.655 9.037 -0.382 RESID 112 (D): N 113.338 113.338 118.308 -4.970 RESID 112 (D): HA 4.662 4.662 4.660 0.002 RESID 112 (D): C 176.387 176.387 175.355 1.032 RESID 112 (D): CA 52.833 52.833 54.215 -1.382 RESID 112 (D): CB 40.135 40.135 39.973 0.162 RESID 112 (D): H 8.205 8.205 8.555 -0.350 RESID 113 (A): N 122.885 122.885 121.784 1.101 RESID 113 (A): HA 4.347 4.347 4.616 -0.269 RESID 113 (A): C 177.740 177.740 176.853 0.887 RESID 113 (A): CA 51.983 51.983 50.789 1.194 RESID 113 (A): CB 20.558 20.558 21.075 -0.517 RESID 113 (A): H 7.919 7.919 7.507 0.412 RESID 114 (G): CA 45.480 45.480 45.438 0.042 RESID 115 (I): N 122.165 122.165 123.318 -1.153 RESID 115 (I): HA 4.119 4.119 3.697 0.422 RESID 115 (I): CA 60.788 60.788 62.552 -1.764 RESID 115 (I): CB 39.651 39.651 38.197 1.454 RESID 115 (I): H 8.253 8.253 8.132 0.121 RESID 116 (T): N 110.198 110.198 119.349 -9.151 RESID 116 (T): HA 4.101 4.101 4.644 -0.543 RESID 116 (T): CA 62.947 62.947 63.249 -0.302 RESID 116 (T): CB 69.031 69.031 67.713 1.318 RESID 116 (T): H 7.033 7.033 7.959 -0.926 RESID 117 (R): N 130.624 130.624 125.291 5.333 RESID 117 (R): HA 4.997 4.997 4.894 0.103 RESID 117 (R): C 173.296 173.296 174.418 -1.122 RESID 117 (R): CA 56.468 56.468 53.778 2.690 RESID 117 (R): CB 31.949 31.949 34.231 -2.282 RESID 117 (R): H 8.250 8.250 8.139 0.111 RESID 118 (N): N 118.226 118.226 122.390 -4.164 RESID 118 (N): HA 6.127 6.127 5.154 0.973 RESID 118 (N): C 173.805 173.805 174.017 -0.212 RESID 118 (N): CA 51.759 51.759 53.135 -1.376 RESID 118 (N): CB 41.892 41.892 40.303 1.589 RESID 118 (N): H 7.730 7.730 9.124 -1.394 RESID 119 (V): N 120.477 120.477 123.425 -2.948 RESID 119 (V): HA 4.766 4.766 4.584 0.182 RESID 119 (V): C 173.809 173.809 173.771 0.038 RESID 119 (V): CA 60.808 60.808 61.428 -0.620 RESID 119 (V): CB 35.887 35.887 34.027 1.860 RESID 119 (V): H 9.269 9.269 9.095 0.174 RESID 120 (L): N 128.017 128.017 129.653 -1.636 RESID 120 (L): HA 5.350 5.350 5.023 0.327 RESID 120 (L): C 174.606 174.606 174.589 0.017 RESID 120 (L): CA 53.563 53.563 53.426 0.137 RESID 120 (L): CB 46.211 46.211 44.903 1.308 RESID 120 (L): H 8.829 8.829 8.990 -0.161 RESID 121 (I): N 131.629 131.629 127.305 4.324 RESID 121 (I): HA 4.799 4.799 4.807 -0.008 RESID 121 (I): C 174.731 174.731 175.301 -0.570 RESID 121 (I): CA 60.450 60.450 60.252 0.198 RESID 121 (I): CB 41.651 41.651 39.430 2.221 RESID 121 (I): H 9.659 9.659 9.283 0.376 RESID 122 (D): N 124.197 124.197 126.402 -2.205 RESID 122 (D): HA 4.513 4.513 4.896 -0.383 RESID 122 (D): C 177.586 177.586 177.641 -0.055 RESID 122 (D): CA 52.442 52.442 52.927 -0.485 RESID 122 (D): CB 41.476 41.476 43.106 -1.630 RESID 122 (D): H 9.128 9.128 9.018 0.110 RESID 123 (R): N 113.396 113.396 118.026 -4.630 RESID 123 (R): HA 4.186 4.186 4.075 0.111 RESID 123 (R): C 178.717 178.717 177.442 1.275 RESID 123 (R): CA 58.243 58.243 58.958 -0.715 RESID 123 (R): CB 30.783 30.783 29.710 1.073 RESID 123 (R): H 7.870 7.870 8.759 -0.889 RESID 124 (E): N 117.427 117.427 118.766 -1.339 RESID 124 (E): HA 4.310 4.310 4.173 0.137 RESID 124 (E): C 176.034 176.034 177.220 -1.186 RESID 124 (E): CA 56.164 56.164 56.446 -0.281 RESID 124 (E): CB 30.541 30.541 29.408 1.133 RESID 124 (E): H 8.155 8.155 8.614 -0.459 RESID 125 (G): N 105.681 105.681 106.964 -1.283 RESID 125 (G): C 174.204 174.204 173.759 0.445 RESID 125 (G): CA 45.160 45.160 45.183 -0.023 RESID 125 (G): H 8.094 8.094 8.175 -0.081 RESID 126 (K): N 122.326 122.326 120.610 1.716 RESID 126 (K): HA 4.647 4.647 4.981 -0.334 RESID 126 (K): C 176.390 176.390 175.832 0.558 RESID 126 (K): CA 55.393 55.393 54.883 0.510 RESID 126 (K): CB 33.569 33.569 34.626 -1.057 RESID 126 (K): H 8.502 8.502 7.886 0.616 RESID 127 (I): N 121.946 121.946 123.762 -1.816 RESID 127 (I): HA 4.048 4.048 4.456 -0.408 RESID 127 (I): C 177.735 177.735 176.879 0.856 RESID 127 (I): CA 63.200 63.200 62.096 1.104 RESID 127 (I): CB 38.106 38.106 37.224 0.882 RESID 127 (I): H 8.739 8.739 9.184 -0.445 RESID 128 (V): N 122.026 122.026 123.149 -1.123 RESID 128 (V): HA 4.695 4.695 4.307 0.388 RESID 128 (V): C 175.968 175.968 175.597 0.371 RESID 128 (V): CA 61.535 61.535 62.251 -0.716 RESID 128 (V): CB 33.996 33.996 32.581 1.415 RESID 128 (V): H 9.397 9.397 8.497 0.900 RESID 129 (K): N 121.635 121.635 121.800 -0.165 RESID 129 (K): HA 4.359 4.359 4.499 -0.140 RESID 129 (K): C 172.896 172.896 173.817 -0.921 RESID 129 (K): CA 57.322 57.322 55.630 1.692 RESID 129 (K): CB 36.802 36.802 34.644 2.158 RESID 129 (K): H 7.708 7.708 7.529 0.179 RESID 130 (L): N 126.219 126.219 124.328 1.891 RESID 130 (L): HA 5.140 5.140 5.576 -0.436 RESID 130 (L): C 176.956 176.956 175.976 0.980 RESID 130 (L): CA 53.572 53.572 53.104 0.468 RESID 130 (L): CB 44.700 44.700 43.192 1.508 RESID 130 (L): H 8.301 8.301 8.299 0.002 RESID 131 (T): N 113.484 113.484 117.751 -4.267 RESID 131 (T): HA 5.136 5.136 4.797 0.339 RESID 131 (T): C 175.492 175.492 173.476 2.016 RESID 131 (T): CA 61.033 61.033 59.675 1.358 RESID 131 (T): CB 70.922 70.922 72.120 -1.198 RESID 131 (T): H 9.298 9.298 8.861 0.437 RESID 132 (R): HA 5.150 5.150 4.658 0.492 RESID 132 (R): CA 55.585 55.585 55.425 0.160 RESID 132 (R): CB 33.035 33.035 29.667 3.368 RESID 133 (L): N 118.967 118.967 118.802 0.165 RESID 133 (L): HA 4.302 4.302 4.018 0.284 RESID 133 (L): CA 56.200 56.200 55.856 0.344 RESID 133 (L): CB 41.616 41.616 40.989 0.628 RESID 133 (L): H 8.167 8.167 8.429 -0.262 RESID 134 (Y): N 124.816 124.816 122.359 2.457 RESID 134 (Y): HA 4.963 4.963 4.282 0.681 RESID 134 (Y): CA 57.154 57.154 58.427 -1.273 RESID 134 (Y): CB 38.948 38.948 37.493 1.455 RESID 134 (Y): H 7.805 7.805 8.410 -0.605 RESID 135 (N): HA 4.415 4.415 4.728 -0.313 RESID 135 (N): CA 51.995 51.995 51.446 0.549 RESID 135 (N): CB 40.521 40.521 40.364 0.157 RESID 136 (E): HA 3.694 3.694 3.436 0.258 RESID 136 (E): C 178.797 178.797 178.095 0.702 RESID 136 (E): CA 61.052 61.052 60.639 0.412 RESID 136 (E): CB 29.353 29.353 28.987 0.366 RESID 137 (E): N 120.717 120.717 118.504 2.213 RESID 137 (E): HA 4.176 4.176 3.911 0.265 RESID 137 (E): C 179.707 179.707 178.894 0.813 RESID 137 (E): CA 59.800 59.800 60.021 -0.221 RESID 137 (E): CB 29.284 29.284 29.040 0.244 RESID 137 (E): H 8.364 8.364 8.707 -0.343 RESID 138 (E): N 122.448 122.448 120.158 2.290 RESID 138 (E): HA 4.190 4.190 4.090 0.100 RESID 138 (E): C 179.927 179.927 178.993 0.934 RESID 138 (E): CA 59.129 59.129 59.009 0.120 RESID 138 (E): CB 30.064 30.064 29.147 0.917 RESID 138 (E): H 8.448 8.448 8.147 0.301 RESID 139 (F): N 122.454 122.454 120.700 1.754 RESID 139 (F): HA 4.171 4.171 4.138 0.033 RESID 139 (F): C 177.370 177.370 176.897 0.473 RESID 139 (F): CA 62.690 62.690 61.368 1.322 RESID 139 (F): CB 39.579 39.579 38.894 0.685 RESID 139 (F): H 8.895 8.895 8.815 0.080 RESID 140 (A): N 120.155 120.155 121.890 -1.735 RESID 140 (A): HA 4.100 4.100 3.893 0.207 RESID 140 (A): C 181.270 181.270 179.516 1.754 RESID 140 (A): CA 55.203 55.203 55.612 -0.409 RESID 140 (A): CB 17.716 17.716 17.954 -0.238 RESID 140 (A): H 8.240 8.240 8.646 -0.406 RESID 141 (S): N 114.095 114.095 115.016 -0.921 RESID 141 (S): HA 4.267 4.267 4.157 0.110 RESID 141 (S): C 176.895 176.895 176.561 0.334 RESID 141 (S): CA 61.291 61.291 62.503 -1.212 RESID 141 (S): CB 62.690 62.690 62.962 -0.272 RESID 141 (S): H 7.835 7.835 8.226 -0.391 RESID 142 (L): N 126.764 126.764 123.210 3.554 RESID 142 (L): HA 3.908 3.908 3.957 -0.049 RESID 142 (L): C 176.876 176.876 178.012 -1.136 RESID 142 (L): CA 58.757 58.757 58.052 0.705 RESID 142 (L): CB 41.653 41.653 41.875 -0.222 RESID 142 (L): H 7.833 7.833 8.014 -0.181 RESID 143 (V): N 119.066 119.066 118.360 0.706 RESID 143 (V): HA 3.174 3.174 3.409 -0.235 RESID 143 (V): C 178.479 178.479 178.012 0.467 RESID 143 (V): CA 66.864 66.864 66.772 0.091 RESID 143 (V): CB 32.350 32.350 31.324 1.026 RESID 143 (V): H 8.010 8.010 8.291 -0.281 RESID 144 (Q): N 118.170 118.170 117.710 0.460 RESID 144 (Q): HA 4.028 4.028 3.969 0.059 RESID 144 (Q): C 178.335 178.335 178.463 -0.128 RESID 144 (Q): CA 59.591 59.591 58.630 0.961 RESID 144 (Q): CB 32.906 32.906 27.869 5.037 RESID 144 (Q): H 7.935 7.935 7.947 -0.012 RESID 145 (Q): N 119.839 119.839 119.957 -0.118 RESID 145 (Q): HA 4.029 4.029 4.082 -0.053 RESID 145 (Q): C 178.686 178.686 178.513 0.173 RESID 145 (Q): CA 59.270 59.270 58.903 0.367 RESID 145 (Q): CB 27.587 27.587 28.669 -1.082 RESID 145 (Q): H 7.986 7.986 8.066 -0.080 RESID 146 (I): N 119.900 119.900 120.716 -0.816 RESID 146 (I): HA 3.345 3.345 3.651 -0.306 RESID 146 (I): C 177.393 177.393 178.244 -0.851 RESID 146 (I): CA 66.902 66.902 64.753 2.149 RESID 146 (I): CB 38.281 38.281 36.889 1.392 RESID 146 (I): H 8.171 8.171 8.642 -0.471 RESID 147 (N): N 116.163 116.163 117.232 -1.069 RESID 147 (N): HA 4.196 4.196 4.430 -0.234 RESID 147 (N): C 179.035 179.035 177.534 1.501 RESID 147 (N): CA 56.348 56.348 55.897 0.451 RESID 147 (N): CB 38.062 38.062 38.058 0.004 RESID 147 (N): H 7.896 7.896 8.108 -0.212 RESID 148 (E): N 118.645 118.645 120.201 -1.556 RESID 148 (E): HA 3.970 3.970 4.140 -0.170 RESID 148 (E): C 179.964 179.964 178.763 1.201 RESID 148 (E): CA 59.340 59.340 59.007 0.333 RESID 148 (E): CB 29.572 29.572 29.950 -0.377 RESID 148 (E): H 8.311 8.311 7.674 0.637 RESID 149 (M): N 119.218 119.218 117.754 1.464 RESID 149 (M): HA 4.140 4.140 4.273 -0.133 RESID 149 (M): C 179.419 179.419 178.298 1.121 RESID 149 (M): CA 59.040 59.040 57.766 1.274 RESID 149 (M): CB 35.293 35.293 31.957 3.336 RESID 149 (M): H 8.527 8.527 8.418 0.109 RESID 150 (L): N 118.078 118.078 115.269 2.809 RESID 150 (L): HA 4.245 4.245 4.156 0.089 RESID 150 (L): C 178.141 178.141 178.024 0.117 RESID 150 (L): CA 55.824 55.824 56.146 -0.322 RESID 150 (L): CB 41.533 41.533 41.179 0.354 RESID 150 (L): H 7.917 7.917 7.585 0.332 RESID 151 (K): N 120.096 120.096 116.282 3.814 RESID 151 (K): HA 4.181 4.181 4.461 -0.280 RESID 151 (K): C 177.029 177.029 176.642 0.387 RESID 151 (K): CA 57.490 57.490 55.590 1.900 RESID 151 (K): CB 32.921 32.921 34.432 -1.511 RESID 151 (K): H 7.466 7.466 7.801 -0.335 RESID 152 (E): N 120.188 120.188 119.529 0.659 RESID 152 (E): HA 4.264 4.264 4.155 0.109 RESID 152 (E): C 177.259 177.259 175.473 1.786 RESID 152 (E): CA 57.070 57.070 57.574 -0.504 RESID 152 (E): CB 30.385 30.385 29.374 1.011 RESID 152 (E): H 7.820 7.820 9.087 -1.267 RESID 153 (G): N 109.046 109.046 110.896 -1.850 RESID 153 (G): C 174.204 174.204 174.191 0.013 RESID 153 (G): CA 45.327 45.327 45.132 0.195 RESID 153 (G): H 8.278 8.278 8.859 -0.581 RESID 158 (H): HA 4.606 4.606 4.664 -0.058 RESID 158 (H): C 174.423 174.423 174.147 0.276 RESID 158 (H): CA 56.235 56.235 55.673 0.562 RESID 158 (H): CB 31.028 31.028 30.576 0.452 N HA C CA CB H RESID 4 (G): ----- ----- -0.198 0.613 ----- ----- RESID 5 (Y): -6.593 0.038 1.250 0.379 0.707 0.461 RESID 6 (I): -1.362 0.073 -0.011 0.781 -0.360 0.358 RESID 7 (V): -9.191 0.483 -0.230 -2.408 0.951 -0.608 RESID 8 (R): -7.152 -0.037 1.199 -0.625 1.919 -0.286 RESID 9 (I): -3.178 -0.446 0.242 -0.380 -0.378 -0.276 RESID 10 (G): 0.135 ----- 0.076 0.109 ----- -0.014 RESID 11 (E): -2.219 -0.062 1.016 0.170 0.430 -0.083 RESID 12 (M): -3.669 -0.026 1.008 -1.032 -2.266 -0.001 RESID 13 (A): 0.677 -0.298 0.223 0.305 -0.566 -0.110 RESID 14 (P): ----- -0.113 0.395 0.623 1.113 ----- RESID 15 (D): 1.563 0.210 0.878 -1.284 -0.383 -0.078 RESID 16 (F): -3.149 -0.111 -0.300 1.037 -1.230 0.372 RESID 17 (T): -1.003 0.040 -0.956 0.515 1.183 0.036 RESID 18 (I): 0.637 0.396 -1.821 -0.046 2.213 0.666 RESID 19 (T): 0.772 -0.410 -0.538 -0.329 -0.132 0.434 RESID 20 (L): -0.463 0.132 1.616 0.281 -1.060 0.362 RESID 21 (T): -4.179 -0.205 -0.452 -0.565 -0.225 0.005 RESID 22 (D): -0.140 -0.056 0.666 -0.485 -0.202 -0.525 RESID 23 (G): 0.008 ----- 0.155 0.117 ----- 0.392 RESID 24 (K): 2.375 0.057 -0.690 0.557 0.300 -0.152 RESID 25 (Q): -1.326 0.570 1.283 -0.226 1.428 -0.142 RESID 26 (V): -3.776 -0.037 0.548 1.500 1.700 0.359 RESID 27 (T): -1.421 0.297 0.411 -0.546 0.208 -0.316 RESID 28 (L): 5.870 -0.170 1.574 1.618 -1.920 -0.094 RESID 29 (S): -0.363 -0.174 1.203 -0.322 -1.446 1.131 RESID 30 (S): 3.467 0.101 0.163 0.720 -0.411 0.178 RESID 31 (L): 3.035 -0.191 -0.725 -0.285 -0.809 0.488 RESID 32 (R): -0.977 0.332 0.665 0.646 0.348 -0.519 RESID 33 (G): 1.235 ----- -0.122 -0.094 ----- 0.581 RESID 34 (K): -0.188 0.038 -0.367 0.619 -1.506 0.609 RESID 35 (V): 0.006 -0.225 0.850 1.760 0.329 0.559 RESID 36 (V): -3.254 -0.084 0.484 -0.100 2.017 -0.353 RESID 37 (M): -1.943 0.349 -0.125 -0.571 1.067 -0.283 RESID 38 (L): -4.001 -0.062 0.689 -0.910 -0.121 -0.077 RESID 39 (Q): 2.361 0.358 1.149 1.127 -2.168 0.287 RESID 40 (F): 4.058 -0.510 -0.613 1.860 -0.802 -0.567 RESID 41 (T): 1.235 0.612 -1.764 0.081 -0.535 -0.375 RESID 42 (A): -2.005 -0.822 1.463 2.884 -0.333 -0.937 RESID 43 (S): 0.078 -1.246 1.515 1.685 1.339 0.792 RESID 44 (W): 1.025 -0.273 0.961 -1.854 0.026 -0.371 RESID 45 (C): 2.571 -0.046 -0.139 -0.605 0.168 -0.539 RESID 46 (G): ----- ----- ----- 0.821 ----- ----- RESID 47 (V): ----- 0.063 ----- 1.298 0.073 ----- RESID 48 (C): ----- -0.548 1.074 3.335 1.980 ----- RESID 49 (R): -1.735 -0.160 1.046 1.663 0.996 0.166 RESID 50 (K): -0.005 -0.106 -0.236 0.170 -0.545 -0.220 RESID 51 (E): -2.752 -0.033 0.294 -1.349 0.631 -0.252 RESID 52 (M): -0.898 -0.683 -1.457 1.133 2.034 -0.049 RESID 53 (P): ----- 0.031 -0.342 -0.761 0.105 ----- RESID 54 (F): -0.931 0.068 0.150 -1.589 -0.317 -0.552 RESID 55 (I): 1.382 -0.104 0.858 0.434 -0.414 -1.168 RESID 56 (E): 0.962 0.266 -1.585 -0.218 0.294 0.059 RESID 57 (K): -4.037 0.183 -1.216 0.253 1.346 -0.503 RESID 58 (D): -0.646 0.044 -2.006 0.701 -0.323 0.422 RESID 59 (I): -5.051 0.067 -0.430 0.058 1.276 -0.645 RESID 60 (W): -1.032 0.270 -0.754 0.458 -0.123 0.194 RESID 61 (L): -5.798 -0.416 1.289 0.090 -0.365 0.761 RESID 62 (K): -3.521 -0.108 1.330 -0.716 -0.751 -1.411 RESID 63 (H): -0.420 0.397 2.009 0.241 1.284 -0.113 RESID 64 (K): 1.062 1.455 0.256 0.767 -1.775 0.026 RESID 65 (D): -2.434 0.117 -2.453 -1.382 -2.243 -0.052 RESID 66 (N): 5.187 0.388 0.992 -2.065 0.963 -0.152 RESID 67 (A): 13.342 0.408 1.413 -0.244 0.058 0.935 RESID 68 (D): -1.255 -0.152 -0.306 0.165 -2.607 0.724 RESID 69 (F): -3.005 0.632 0.418 -0.078 2.261 0.007 RESID 70 (A): -2.743 -0.416 -2.793 1.081 2.772 -0.691 RESID 71 (L): -4.591 0.163 -0.410 -0.318 2.831 -1.350 RESID 72 (I): -2.535 -0.352 0.466 0.484 0.918 -0.679 RESID 73 (G): -0.624 ----- -0.651 0.220 ----- 0.560 RESID 74 (I): -1.414 -0.674 -0.095 0.873 -0.880 0.157 RESID 75 (D): 0.419 -0.037 -0.409 -1.313 -1.760 -0.002 RESID 76 (R): 4.974 0.064 -2.922 0.728 2.035 0.645 RESID 77 (D): 10.887 -0.181 -2.208 1.757 2.649 -0.190 RESID 78 (E): -6.069 0.368 -0.286 0.330 2.442 0.468 RESID 79 (P): ----- -0.017 -0.184 -0.276 0.273 ----- RESID 80 (L): 1.042 0.003 -0.944 -0.019 0.958 0.491 RESID 81 (E): -2.798 -0.001 0.964 1.036 0.138 0.566 RESID 82 (K): -1.970 0.065 0.374 -0.358 1.353 -0.661 RESID 83 (V): 2.579 -0.146 -0.454 0.549 -0.207 -0.135 RESID 84 (L): -0.415 0.037 1.799 -0.287 0.941 0.222 RESID 85 (A): -0.832 0.136 1.259 0.031 -0.502 -0.420 RESID 86 (F): 3.375 0.748 2.385 -4.111 -0.386 -0.345 RESID 87 (A): 2.077 -0.378 0.139 0.271 -0.892 0.042 RESID 88 (K): -0.242 0.090 1.491 0.392 0.582 -0.177 RESID 89 (S): 0.857 -0.045 2.066 1.083 -0.219 0.910 RESID 90 (T): 0.537 -0.114 1.293 2.401 0.793 0.189 RESID 91 (G): -0.393 ----- 0.994 0.591 ----- 0.235 RESID 92 (V): -9.884 1.002 2.847 -2.310 3.211 -0.796 RESID 93 (T): -3.261 0.001 1.342 -1.660 0.724 1.715 RESID 94 (Y): 2.668 -0.825 -1.231 0.215 -2.870 -0.291 RESID 95 (P): ----- -0.209 -0.371 0.931 0.646 ----- RESID 96 (L): -0.625 -0.063 -0.503 -0.662 0.154 -0.103 RESID 97 (G): -0.150 ----- -0.550 0.680 ----- 0.205 RESID 98 (L): 3.205 -0.841 1.279 1.564 -1.630 -0.238 RESID 99 (D): -4.564 0.333 1.198 0.379 -0.513 -0.175 RESID 100 (P): ----- 0.292 2.369 0.830 0.440 ----- RESID 101 (G): 1.570 ----- -0.651 1.183 ----- -0.631 RESID 102 (A): -4.573 0.326 -1.186 -0.148 0.927 0.334 RESID 103 (D): -0.216 -0.016 1.269 1.121 -0.134 -1.447 RESID 104 (I): 6.345 -0.072 1.786 3.769 -0.220 2.853 RESID 105 (F): 4.814 0.096 1.544 2.052 -1.057 0.633 RESID 106 (A): -4.194 0.310 0.624 -1.135 0.680 0.885 RESID 107 (K): 0.423 0.149 -0.587 -0.067 0.754 0.604 RESID 108 (Y): -0.320 -0.282 1.930 0.361 -0.987 0.301 RESID 109 (A): 6.505 -0.099 -0.127 0.787 0.243 0.636 RESID 110 (L): -3.097 -0.080 0.552 -0.739 -0.272 -0.542 RESID 111 (R): -3.410 -0.255 -0.353 0.864 0.381 -0.382 RESID 112 (D): -4.970 0.002 1.032 -1.382 0.162 -0.350 RESID 113 (A): 1.101 -0.269 0.887 1.194 -0.517 0.412 RESID 114 (G): ----- ----- ----- 0.042 ----- ----- RESID 115 (I): -1.153 0.422 ----- -1.764 1.454 0.121 RESID 116 (T): -9.151 -0.543 ----- -0.302 1.318 -0.926 RESID 117 (R): 5.333 0.103 -1.122 2.690 -2.282 0.111 RESID 118 (N): -4.164 0.973 -0.212 -1.376 1.589 -1.394 RESID 119 (V): -2.948 0.182 0.038 -0.620 1.860 0.174 RESID 120 (L): -1.636 0.327 0.017 0.137 1.308 -0.161 RESID 121 (I): 4.324 -0.008 -0.570 0.198 2.221 0.376 RESID 122 (D): -2.205 -0.383 -0.055 -0.485 -1.630 0.110 RESID 123 (R): -4.630 0.111 1.275 -0.715 1.073 -0.889 RESID 124 (E): -1.339 0.137 -1.186 -0.281 1.133 -0.459 RESID 125 (G): -1.283 ----- 0.445 -0.023 ----- -0.081 RESID 126 (K): 1.716 -0.334 0.558 0.510 -1.057 0.616 RESID 127 (I): -1.816 -0.408 0.856 1.104 0.882 -0.445 RESID 128 (V): -1.123 0.388 0.371 -0.716 1.415 0.900 RESID 129 (K): -0.165 -0.140 -0.921 1.692 2.158 0.179 RESID 130 (L): 1.891 -0.436 0.980 0.468 1.508 0.002 RESID 131 (T): -4.267 0.339 2.016 1.358 -1.198 0.437 RESID 132 (R): ----- 0.492 ----- 0.160 3.368 ----- RESID 133 (L): 0.165 0.284 ----- 0.344 0.628 -0.262 RESID 134 (Y): 2.457 0.681 ----- -1.273 1.455 -0.605 RESID 135 (N): ----- -0.313 ----- 0.549 0.157 ----- RESID 136 (E): ----- 0.258 0.702 0.412 0.366 ----- RESID 137 (E): 2.213 0.265 0.813 -0.221 0.244 -0.343 RESID 138 (E): 2.290 0.100 0.934 0.120 0.917 0.301 RESID 139 (F): 1.754 0.033 0.473 1.322 0.685 0.080 RESID 140 (A): -1.735 0.207 1.754 -0.409 -0.238 -0.406 RESID 141 (S): -0.921 0.110 0.334 -1.212 -0.272 -0.391 RESID 142 (L): 3.554 -0.049 -1.136 0.705 -0.222 -0.181 RESID 143 (V): 0.706 -0.235 0.467 0.091 1.026 -0.281 RESID 144 (Q): 0.460 0.059 -0.128 0.961 5.037 -0.012 RESID 145 (Q): -0.118 -0.053 0.173 0.367 -1.082 -0.080 RESID 146 (I): -0.816 -0.306 -0.851 2.149 1.392 -0.471 RESID 147 (N): -1.069 -0.234 1.501 0.451 0.004 -0.212 RESID 148 (E): -1.556 -0.170 1.201 0.333 -0.377 0.637 RESID 149 (M): 1.464 -0.133 1.121 1.274 3.336 0.109 RESID 150 (L): 2.809 0.089 0.117 -0.322 0.354 0.332 RESID 151 (K): 3.814 -0.280 0.387 1.900 -1.511 -0.335 RESID 152 (E): 0.659 0.109 1.786 -0.504 1.011 -1.267 RESID 153 (G): -1.850 ----- 0.013 0.195 ----- -0.581 RESID 158 (H): ----- -0.058 0.276 0.562 0.452 ----- DATA CS_STAT_INFO N RMS: 3.420 ppm Count: 137 Average Difference: 0.444 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 164 Average Difference: -0.020 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 142 Average Difference: -0.284 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 152 Average Difference: -0.246 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 140 Average Difference: -0.339 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 137 Average Difference: 0.017 +/- 0.592 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.643 -0.713 RESID 3 (L): CA 58.669 58.669 54.684 3.985 RESID 3 (L): CB 42.010 42.010 45.274 -3.264 RESID 4 (G): C 173.604 173.604 172.917 0.687 RESID 4 (G): CA 46.072 46.072 45.069 1.003 RESID 5 (Y): N 116.195 116.195 119.740 -3.545 RESID 5 (Y): HA 4.769 4.769 4.704 0.065 RESID 5 (Y): C 177.898 177.898 174.766 3.132 RESID 5 (Y): CA 60.102 60.102 57.499 2.603 RESID 5 (Y): CB 39.615 39.615 42.928 -3.313 RESID 5 (Y): H 7.849 7.849 7.831 0.018 RESID 6 (I): N 115.338 115.338 118.868 -3.530 RESID 6 (I): HA 4.514 4.514 4.546 -0.032 RESID 6 (I): C 175.977 175.977 175.823 0.154 RESID 6 (I): CA 61.623 61.623 61.257 0.366 RESID 6 (I): CB 38.270 38.270 39.075 -0.805 RESID 6 (I): H 8.687 8.687 8.782 -0.095 RESID 7 (V): N 113.122 113.122 118.736 -5.614 RESID 7 (V): HA 4.730 4.730 4.565 0.165 RESID 7 (V): C 174.331 174.331 174.718 -0.387 RESID 7 (V): CA 58.867 58.867 60.135 -1.268 RESID 7 (V): CB 34.475 34.475 33.851 0.624 RESID 7 (V): H 6.845 6.845 7.522 -0.677 RESID 8 (R): N 117.597 117.597 121.385 -3.788 RESID 8 (R): HA 4.539 4.539 4.627 -0.088 RESID 8 (R): C 175.618 175.618 175.091 0.527 RESID 8 (R): CA 53.717 53.717 54.345 -0.628 RESID 8 (R): CB 34.126 34.126 32.720 1.406 RESID 8 (R): H 7.978 7.978 8.222 -0.244 RESID 9 (I): N 118.377 118.377 121.166 -2.789 RESID 9 (I): HA 3.465 3.465 4.016 -0.551 RESID 9 (I): C 177.771 177.771 177.295 0.476 RESID 9 (I): CA 62.350 62.350 62.419 -0.069 RESID 9 (I): CB 37.049 37.049 37.243 -0.194 RESID 9 (I): H 8.085 8.085 8.473 -0.388 RESID 10 (G): N 115.204 115.204 115.424 -0.220 RESID 10 (G): C 174.235 174.235 174.575 -0.340 RESID 10 (G): CA 44.763 44.763 44.733 0.031 RESID 10 (G): H 9.149 9.149 9.189 -0.040 RESID 11 (E): N 119.157 119.157 122.564 -3.407 RESID 11 (E): HA 4.392 4.392 4.339 0.053 RESID 11 (E): C 176.729 176.729 175.922 0.807 RESID 11 (E): CA 55.108 55.108 56.224 -1.116 RESID 11 (E): CB 31.473 31.473 30.332 1.141 RESID 11 (E): H 7.631 7.631 7.740 -0.109 RESID 12 (M): N 119.646 119.646 121.352 -1.706 RESID 12 (M): HA 4.593 4.593 4.489 0.104 RESID 12 (M): C 177.162 177.162 176.329 0.833 RESID 12 (M): CA 54.475 54.475 55.393 -0.918 RESID 12 (M): CB 30.749 30.749 32.783 -2.034 RESID 12 (M): H 8.566 8.566 8.529 0.037 RESID 13 (A): N 129.735 129.735 128.944 0.791 RESID 13 (A): HA 4.293 4.293 4.579 -0.286 RESID 13 (A): C 175.992 175.992 176.242 -0.250 RESID 13 (A): CA 50.676 50.676 50.540 0.136 RESID 13 (A): CB 18.125 18.125 18.686 -0.561 RESID 13 (A): H 8.626 8.626 8.684 -0.058 RESID 14 (P): HA 4.253 4.253 4.316 -0.063 RESID 14 (P): C 176.066 176.066 176.060 0.006 RESID 14 (P): CA 63.478 63.478 62.772 0.706 RESID 14 (P): CB 32.987 32.987 32.151 0.836 RESID 15 (D): N 123.075 123.075 121.655 1.420 RESID 15 (D): HA 4.700 4.700 4.587 0.113 RESID 15 (D): C 176.067 176.067 175.935 0.132 RESID 15 (D): CA 53.628 53.628 54.516 -0.888 RESID 15 (D): CB 41.613 41.613 42.962 -1.349 RESID 15 (D): H 8.373 8.373 8.436 -0.063 RESID 16 (F): N 114.256 114.256 114.328 -0.072 RESID 16 (F): HA 4.869 4.869 4.804 0.065 RESID 16 (F): C 173.028 173.028 173.422 -0.394 RESID 16 (F): CA 56.721 56.721 56.894 -0.173 RESID 16 (F): CB 40.560 40.560 40.473 0.087 RESID 16 (F): H 7.950 7.950 8.016 -0.066 RESID 17 (T): N 116.459 116.459 117.275 -0.816 RESID 17 (T): HA 5.244 5.244 4.863 0.381 RESID 17 (T): C 172.722 172.722 173.847 -1.125 RESID 17 (T): CA 62.061 62.061 61.925 0.136 RESID 17 (T): CB 70.882 70.882 69.056 1.826 RESID 17 (T): H 8.596 8.596 8.732 -0.136 RESID 18 (I): N 128.165 128.165 127.447 0.718 RESID 18 (I): HA 4.995 4.995 4.592 0.403 RESID 18 (I): C 172.309 172.309 174.142 -1.833 RESID 18 (I): CA 59.123 59.123 59.703 -0.580 RESID 18 (I): CB 43.984 43.984 41.231 2.752 RESID 18 (I): H 9.574 9.574 8.944 0.630 RESID 19 (T): N 124.473 124.473 123.896 0.577 RESID 19 (T): HA 4.821 4.821 4.845 -0.024 RESID 19 (T): C 174.104 174.104 174.516 -0.412 RESID 19 (T): CA 62.316 62.316 62.768 -0.452 RESID 19 (T): CB 69.287 69.287 69.043 0.244 RESID 19 (T): H 9.081 9.081 8.698 0.383 RESID 20 (L): N 125.167 125.167 127.151 -1.984 RESID 20 (L): HA 5.082 5.082 4.755 0.327 RESID 20 (L): C 181.023 181.023 179.522 1.501 RESID 20 (L): CA 54.191 54.191 54.668 -0.477 RESID 20 (L): CB 42.219 42.219 42.784 -0.565 RESID 20 (L): H 9.227 9.227 9.139 0.088 RESID 21 (T): N 109.887 109.887 114.086 -4.199 RESID 21 (T): HA 3.831 3.831 4.021 -0.190 RESID 21 (T): C 174.716 174.716 175.220 -0.504 RESID 21 (T): CA 64.992 64.992 65.917 -0.925 RESID 21 (T): CB 68.529 68.529 68.329 0.200 RESID 21 (T): H 8.603 8.603 8.587 0.016 RESID 22 (D): N 117.311 117.311 119.864 -2.553 RESID 22 (D): HA 4.594 4.594 4.569 0.025 RESID 22 (D): C 177.771 177.771 177.247 0.524 RESID 22 (D): CA 53.173 53.173 54.101 -0.928 RESID 22 (D): CB 40.449 40.449 41.350 -0.901 RESID 22 (D): H 7.530 7.530 8.046 -0.516 RESID 23 (G): N 108.847 108.847 108.715 0.132 RESID 23 (G): C 174.806 174.806 174.630 0.176 RESID 23 (G): CA 45.028 45.028 44.806 0.222 RESID 23 (G): H 8.203 8.203 7.721 0.482 RESID 24 (K): N 122.092 122.092 122.115 -0.023 RESID 24 (K): HA 4.267 4.267 4.230 0.037 RESID 24 (K): C 175.350 175.350 176.275 -0.925 RESID 24 (K): CA 57.060 57.060 55.968 1.092 RESID 24 (K): CB 33.271 33.271 32.537 0.734 RESID 24 (K): H 7.881 7.881 7.873 0.008 RESID 25 (Q): N 119.585 119.585 123.964 -4.379 RESID 25 (Q): HA 5.561 5.561 4.977 0.584 RESID 25 (Q): C 176.631 176.631 175.363 1.268 RESID 25 (Q): CA 54.572 54.572 55.481 -0.909 RESID 25 (Q): CB 31.621 31.621 29.566 2.055 RESID 25 (Q): H 8.365 8.365 8.609 -0.244 RESID 26 (V): N 123.115 123.115 126.316 -3.201 RESID 26 (V): HA 4.466 4.466 4.520 -0.054 RESID 26 (V): C 174.390 174.390 173.896 0.494 RESID 26 (V): CA 61.142 61.142 59.634 1.508 RESID 26 (V): CB 35.962 35.962 34.864 1.097 RESID 26 (V): H 9.069 9.069 9.083 -0.014 RESID 27 (T): N 122.509 122.509 123.792 -1.283 RESID 27 (T): HA 5.437 5.437 5.095 0.342 RESID 27 (T): C 176.330 176.330 175.557 0.773 RESID 27 (T): CA 60.068 60.068 60.591 -0.523 RESID 27 (T): CB 70.655 70.655 70.363 0.292 RESID 27 (T): H 8.256 8.256 8.551 -0.295 RESID 28 (L): N 131.816 131.816 125.216 6.600 RESID 28 (L): HA 3.607 3.607 3.831 -0.224 RESID 28 (L): C 180.093 180.093 178.276 1.817 RESID 28 (L): CA 59.264 59.264 57.194 2.070 RESID 28 (L): CB 39.396 39.396 41.754 -2.358 RESID 28 (L): H 8.311 8.311 8.487 -0.176 RESID 29 (S): N 114.727 114.727 114.989 -0.262 RESID 29 (S): HA 4.003 4.003 4.177 -0.174 RESID 29 (S): C 177.762 177.762 176.691 1.071 RESID 29 (S): CA 60.896 60.896 61.205 -0.309 RESID 29 (S): CB 61.091 61.091 62.447 -1.356 RESID 29 (S): H 9.491 9.491 8.153 1.338 RESID 30 (S): N 119.100 119.100 116.751 2.349 RESID 30 (S): HA 4.476 4.476 4.334 0.142 RESID 30 (S): C 175.104 175.104 174.941 0.163 RESID 30 (S): CA 60.661 60.661 60.643 0.018 RESID 30 (S): CB 63.174 63.174 63.193 -0.019 RESID 30 (S): H 7.878 7.878 7.676 0.202 RESID 31 (L): N 121.415 121.415 118.738 2.677 RESID 31 (L): HA 4.258 4.258 4.534 -0.276 RESID 31 (L): C 175.710 175.710 175.586 0.124 RESID 31 (L): CA 53.804 53.804 53.468 0.336 RESID 31 (L): CB 41.285 41.285 41.914 -0.629 RESID 31 (L): H 8.026 8.026 7.723 0.303 RESID 32 (R): N 119.061 119.061 120.655 -1.594 RESID 32 (R): HA 4.411 4.411 4.181 0.230 RESID 32 (R): C 177.585 177.585 176.995 0.590 RESID 32 (R): CA 57.590 57.590 57.008 0.582 RESID 32 (R): CB 29.497 29.497 29.508 -0.011 RESID 32 (R): H 6.788 6.788 7.130 -0.342 RESID 33 (G): N 114.033 114.033 112.036 1.997 RESID 33 (G): C 173.456 173.456 172.952 0.504 RESID 33 (G): CA 44.684 44.684 44.800 -0.116 RESID 33 (G): H 9.120 9.120 8.150 0.970 RESID 34 (K): N 120.270 120.270 119.539 0.731 RESID 34 (K): HA 4.606 4.606 4.785 -0.179 RESID 34 (K): C 175.350 175.350 176.254 -0.904 RESID 34 (K): CA 54.786 54.786 54.405 0.381 RESID 34 (K): CB 34.125 34.125 35.475 -1.350 RESID 34 (K): H 8.146 8.146 7.697 0.449 RESID 35 (V): N 122.059 122.059 124.930 -2.871 RESID 35 (V): HA 4.020 4.020 4.179 -0.159 RESID 35 (V): C 174.699 174.699 173.844 0.855 RESID 35 (V): CA 63.108 63.108 62.229 0.879 RESID 35 (V): CB 33.022 33.022 31.958 1.064 RESID 35 (V): H 8.757 8.757 8.748 0.009 RESID 36 (V): N 125.815 125.815 129.365 -3.550 RESID 36 (V): HA 4.856 4.856 4.626 0.230 RESID 36 (V): C 174.622 174.622 174.408 0.214 RESID 36 (V): CA 60.078 60.078 60.274 -0.196 RESID 36 (V): CB 35.605 35.605 33.702 1.903 RESID 36 (V): H 8.485 8.485 8.511 -0.026 RESID 37 (M): N 126.478 126.478 127.699 -1.221 RESID 37 (M): HA 5.383 5.383 5.023 0.360 RESID 37 (M): C 173.473 173.473 173.655 -0.182 RESID 37 (M): CA 53.661 53.661 54.329 -0.668 RESID 37 (M): CB 35.948 35.948 34.982 0.966 RESID 37 (M): H 8.694 8.694 8.947 -0.253 RESID 38 (L): N 124.275 124.275 128.412 -4.137 RESID 38 (L): HA 5.100 5.100 5.085 0.015 RESID 38 (L): C 175.828 175.828 175.288 0.540 RESID 38 (L): CA 52.144 52.144 53.009 -0.865 RESID 38 (L): CB 42.898 42.898 42.626 0.272 RESID 38 (L): H 9.181 9.181 9.193 -0.012 RESID 39 (Q): N 124.390 124.390 122.201 2.189 RESID 39 (Q): HA 5.369 5.369 4.783 0.586 RESID 39 (Q): C 175.696 175.696 174.346 1.350 RESID 39 (Q): CA 54.025 54.025 53.596 0.429 RESID 39 (Q): CB 28.735 28.735 30.057 -1.322 RESID 39 (Q): H 8.325 8.325 8.180 0.145 RESID 40 (F): N 128.800 128.800 125.753 3.047 RESID 40 (F): HA 5.182 5.182 5.499 -0.317 RESID 40 (F): C 175.432 175.432 175.721 -0.289 RESID 40 (F): CA 59.370 59.370 57.567 1.803 RESID 40 (F): CB 39.256 39.256 39.137 0.119 RESID 40 (F): H 8.899 8.899 9.371 -0.472 RESID 41 (T): N 117.616 117.616 116.856 0.760 RESID 41 (T): HA 5.274 5.274 4.711 0.563 RESID 41 (T): C 170.795 170.795 172.438 -1.643 RESID 41 (T): CA 59.448 59.448 58.933 0.515 RESID 41 (T): CB 70.892 70.892 71.389 -0.497 RESID 41 (T): H 8.589 8.589 8.930 -0.341 RESID 42 (A): N 122.005 122.005 121.423 0.582 RESID 42 (A): HA 4.162 4.162 4.912 -0.750 RESID 42 (A): C 177.618 177.618 176.441 1.177 RESID 42 (A): CA 52.454 52.454 51.083 1.371 RESID 42 (A): CB 20.704 20.704 20.894 -0.190 RESID 42 (A): H 7.201 7.201 7.955 -0.754 RESID 43 (S): N 117.426 117.426 118.054 -0.628 RESID 43 (S): HA 1.542 1.542 2.846 -1.304 RESID 43 (S): C 174.845 174.845 174.898 -0.053 RESID 43 (S): CA 60.202 60.202 60.831 -0.630 RESID 43 (S): CB 63.040 63.040 62.992 0.048 RESID 43 (S): H 9.472 9.472 8.763 0.709 RESID 44 (W): N 116.512 116.512 117.318 -0.806 RESID 44 (W): HA 4.495 4.495 4.908 -0.413 RESID 44 (W): C 176.297 176.297 175.644 0.653 RESID 44 (W): CA 53.405 53.405 54.607 -1.202 RESID 44 (W): CB 29.450 29.450 28.792 0.658 RESID 44 (W): H 6.345 6.345 7.151 -0.806 RESID 45 (C): N 125.015 125.015 121.854 3.161 RESID 45 (C): HA 4.501 4.501 4.032 0.469 RESID 45 (C): C 176.409 176.409 175.828 0.581 RESID 45 (C): CA 58.904 58.904 60.215 -1.311 RESID 45 (C): CB 28.203 28.203 28.276 -0.073 RESID 45 (C): H 6.982 6.982 7.312 -0.330 RESID 46 (G): CA 47.225 47.225 46.291 0.934 RESID 47 (V): HA 3.804 3.804 3.824 -0.020 RESID 47 (V): CA 66.661 66.661 65.300 1.361 RESID 47 (V): CB 31.506 31.506 31.733 -0.227 RESID 48 (C): HA 3.875 3.875 4.248 -0.373 RESID 48 (C): C 177.961 177.961 176.711 1.250 RESID 48 (C): CA 65.053 65.053 62.319 2.734 RESID 48 (C): CB 28.741 28.741 26.370 2.371 RESID 49 (R): N 115.039 115.039 117.460 -2.421 RESID 49 (R): HA 3.898 3.898 4.076 -0.178 RESID 49 (R): C 177.871 177.871 176.726 1.145 RESID 49 (R): CA 59.837 59.837 58.356 1.481 RESID 49 (R): CB 30.585 30.585 29.505 1.080 RESID 49 (R): H 7.658 7.658 8.207 -0.549 RESID 50 (K): N 117.909 117.909 117.741 0.168 RESID 50 (K): HA 4.098 4.098 4.298 -0.200 RESID 50 (K): C 177.723 177.723 177.396 0.327 RESID 50 (K): CA 58.198 58.198 57.599 0.599 RESID 50 (K): CB 32.803 32.803 33.054 -0.251 RESID 50 (K): H 7.385 7.385 7.666 -0.281 RESID 51 (E): N 117.196 117.196 121.244 -4.048 RESID 51 (E): HA 3.453 3.453 3.552 -0.099 RESID 51 (E): C 179.194 179.194 178.618 0.576 RESID 51 (E): CA 57.754 57.754 59.786 -2.032 RESID 51 (E): CB 29.825 29.825 29.664 0.161 RESID 51 (E): H 7.764 7.764 7.711 0.053 RESID 52 (M): N 118.785 118.785 117.667 1.118 RESID 52 (M): HA 3.979 3.979 4.531 -0.552 RESID 52 (M): C 174.346 174.346 175.741 -1.395 RESID 52 (M): CA 62.384 62.384 61.708 0.676 RESID 52 (M): CB 32.805 32.805 30.937 1.868 RESID 52 (M): H 8.100 8.100 8.391 -0.291 RESID 53 (P): HA 4.299 4.299 4.444 -0.145 RESID 53 (P): C 179.242 179.242 179.596 -0.354 RESID 53 (P): CA 65.708 65.708 66.072 -0.364 RESID 53 (P): CB 31.570 31.570 31.253 0.317 RESID 54 (F): N 116.067 116.067 116.866 -0.799 RESID 54 (F): HA 4.372 4.372 4.186 0.186 RESID 54 (F): C 178.283 178.283 178.037 0.246 RESID 54 (F): CA 61.249 61.249 62.486 -1.237 RESID 54 (F): CB 38.366 38.366 38.324 0.042 RESID 54 (F): H 7.251 7.251 7.720 -0.469 RESID 55 (I): N 122.051 122.051 120.690 1.361 RESID 55 (I): HA 3.746 3.746 3.956 -0.210 RESID 55 (I): C 179.005 179.005 178.240 0.765 RESID 55 (I): CA 66.678 66.678 66.209 0.469 RESID 55 (I): CB 37.449 37.449 37.874 -0.425 RESID 55 (I): H 7.935 7.935 8.658 -0.723 RESID 56 (E): N 120.941 120.941 118.681 2.260 RESID 56 (E): HA 4.578 4.578 4.303 0.275 RESID 56 (E): C 177.034 177.034 178.717 -1.683 RESID 56 (E): CA 59.607 59.607 59.605 0.002 RESID 56 (E): CB 29.640 29.640 29.239 0.401 RESID 56 (E): H 8.657 8.657 8.888 -0.231 RESID 57 (K): N 114.712 114.712 120.839 -6.127 RESID 57 (K): HA 4.165 4.165 4.035 0.130 RESID 57 (K): C 177.831 177.831 178.627 -0.796 RESID 57 (K): CA 59.905 59.905 59.942 -0.037 RESID 57 (K): CB 33.873 33.873 32.497 1.376 RESID 57 (K): H 7.719 7.719 7.788 -0.069 RESID 58 (D): N 114.953 114.953 116.817 -1.864 RESID 58 (D): HA 4.843 4.843 4.752 0.091 RESID 58 (D): C 176.515 176.515 177.270 -0.755 RESID 58 (D): CA 56.125 56.125 55.969 0.156 RESID 58 (D): CB 42.087 42.087 42.383 -0.295 RESID 58 (D): H 8.783 8.783 8.282 0.501 RESID 59 (I): N 115.807 115.807 118.730 -2.923 RESID 59 (I): HA 4.268 4.268 4.249 0.019 RESID 59 (I): C 176.369 176.369 176.985 -0.616 RESID 59 (I): CA 63.757 63.757 63.113 0.644 RESID 59 (I): CB 40.396 40.396 39.509 0.887 RESID 59 (I): H 7.455 7.455 8.146 -0.691 RESID 60 (W): N 120.937 120.937 122.325 -1.388 RESID 60 (W): HA 4.727 4.727 4.434 0.293 RESID 60 (W): C 177.428 177.428 178.421 -0.993 RESID 60 (W): CA 60.644 60.644 60.839 -0.195 RESID 60 (W): CB 30.907 30.907 30.385 0.522 RESID 60 (W): H 9.012 9.012 8.372 0.640 RESID 61 (L): N 113.624 113.624 119.206 -5.582 RESID 61 (L): HA 3.572 3.572 3.827 -0.255 RESID 61 (L): C 179.473 179.473 179.324 0.149 RESID 61 (L): CA 57.569 57.569 58.529 -0.960 RESID 61 (L): CB 41.040 41.040 41.178 -0.138 RESID 61 (L): H 9.210 9.210 8.903 0.307 RESID 62 (K): N 112.991 112.991 116.009 -3.018 RESID 62 (K): HA 3.889 3.889 3.910 -0.021 RESID 62 (K): C 178.111 178.111 177.300 0.811 RESID 62 (K): CA 56.667 56.667 58.367 -1.700 RESID 62 (K): CB 31.651 31.651 31.730 -0.079 RESID 62 (K): H 6.216 6.216 8.414 -2.198 RESID 63 (H): N 114.656 114.656 114.481 0.175 RESID 63 (H): HA 4.943 4.943 4.596 0.347 RESID 63 (H): C 177.057 177.057 175.433 1.624 RESID 63 (H): CA 56.133 56.133 56.502 -0.369 RESID 63 (H): CB 33.235 33.235 32.855 0.380 RESID 63 (H): H 7.067 7.067 7.659 -0.592 RESID 64 (K): N 119.155 119.155 117.440 1.715 RESID 64 (K): HA 3.513 3.513 2.424 1.089 RESID 64 (K): C 177.074 177.074 175.885 1.189 RESID 64 (K): CA 59.166 59.166 58.835 0.331 RESID 64 (K): CB 28.740 28.740 30.177 -1.437 RESID 64 (K): H 8.114 8.114 8.348 -0.234 RESID 65 (D): N 117.882 117.882 117.634 0.248 RESID 65 (D): HA 4.714 4.714 4.930 -0.216 RESID 65 (D): C 175.195 175.195 177.643 -2.448 RESID 65 (D): CA 54.204 54.204 54.004 0.200 RESID 65 (D): CB 40.564 40.564 44.182 -3.618 RESID 65 (D): H 7.963 7.963 8.015 -0.052 RESID 66 (N): N 122.091 122.091 117.834 4.257 RESID 66 (N): HA 4.659 4.659 4.276 0.383 RESID 66 (N): C 176.046 176.046 174.432 1.614 RESID 66 (N): CA 52.799 52.799 56.303 -3.504 RESID 66 (N): CB 39.054 39.054 37.386 1.667 RESID 66 (N): H 8.184 8.184 8.200 -0.016 RESID 67 (A): N 128.893 128.893 120.128 8.765 RESID 67 (A): HA 4.295 4.295 4.309 -0.014 RESID 67 (A): C 177.886 177.886 175.805 2.081 RESID 67 (A): CA 54.049 54.049 52.503 1.546 RESID 67 (A): CB 18.549 18.549 19.917 -1.368 RESID 67 (A): H 8.806 8.806 8.344 0.462 RESID 68 (D): N 116.612 116.612 118.755 -2.143 RESID 68 (D): HA 4.823 4.823 4.931 -0.108 RESID 68 (D): C 173.310 173.310 174.739 -1.429 RESID 68 (D): CA 54.202 54.202 53.724 0.478 RESID 68 (D): CB 40.892 40.892 43.232 -2.340 RESID 68 (D): H 8.759 8.759 8.123 0.636 RESID 69 (F): N 119.640 119.640 120.470 -0.830 RESID 69 (F): HA 5.741 5.741 5.478 0.263 RESID 69 (F): C 173.860 173.860 172.742 1.118 RESID 69 (F): CA 56.192 56.192 55.724 0.468 RESID 69 (F): CB 43.496 43.496 43.339 0.157 RESID 69 (F): H 7.912 7.912 8.016 -0.104 RESID 70 (A): N 130.226 130.226 125.655 4.571 RESID 70 (A): HA 4.321 4.321 4.583 -0.262 RESID 70 (A): C 171.945 171.945 173.905 -1.960 RESID 70 (A): CA 51.573 51.573 51.095 0.478 RESID 70 (A): CB 23.273 23.273 22.426 0.847 RESID 70 (A): H 8.298 8.298 8.261 0.037 RESID 71 (L): N 122.090 122.090 124.429 -2.339 RESID 71 (L): HA 5.120 5.120 5.084 0.036 RESID 71 (L): C 174.836 174.836 174.917 -0.081 RESID 71 (L): CA 53.348 53.348 53.876 -0.528 RESID 71 (L): CB 46.617 46.617 45.249 1.368 RESID 71 (L): H 7.217 7.217 8.588 -1.371 RESID 72 (I): N 123.189 123.189 125.319 -2.130 RESID 72 (I): HA 4.336 4.336 4.494 -0.158 RESID 72 (I): C 175.377 175.377 174.696 0.681 RESID 72 (I): CA 60.236 60.236 59.005 1.231 RESID 72 (I): CB 42.355 42.355 40.708 1.647 RESID 72 (I): H 8.211 8.211 8.926 -0.715 RESID 73 (G): N 114.189 114.189 114.922 -0.733 RESID 73 (G): C 172.626 172.626 172.602 0.024 RESID 73 (G): CA 44.213 44.213 43.967 0.246 RESID 73 (G): H 9.202 9.202 8.661 0.541 RESID 74 (I): N 126.577 126.577 126.289 0.288 RESID 74 (I): HA 3.873 3.873 4.877 -1.004 RESID 74 (I): C 174.792 174.792 174.342 0.450 RESID 74 (I): CA 61.660 61.660 60.296 1.364 RESID 74 (I): CB 37.394 37.394 40.154 -2.760 RESID 74 (I): H 9.279 9.279 8.975 0.304 RESID 75 (D): N 129.040 129.040 128.622 0.418 RESID 75 (D): HA 5.213 5.213 4.924 0.289 RESID 75 (D): C 175.696 175.696 174.781 0.915 RESID 75 (D): CA 52.425 52.425 53.015 -0.590 RESID 75 (D): CB 41.673 41.673 43.202 -1.529 RESID 75 (D): H 8.592 8.592 8.868 -0.276 RESID 76 (R): N 128.762 128.762 126.698 2.064 RESID 76 (R): HA 4.346 4.346 4.253 0.093 RESID 76 (R): C 174.562 174.562 176.363 -1.801 RESID 76 (R): CA 58.885 58.885 56.789 2.096 RESID 76 (R): CB 32.732 32.732 30.379 2.353 RESID 76 (R): H 8.842 8.842 8.524 0.318 RESID 77 (D): N 128.451 128.451 123.763 4.688 RESID 77 (D): HA 4.473 4.473 4.515 -0.042 RESID 77 (D): C 173.969 173.969 175.546 -1.577 RESID 77 (D): CA 56.139 56.139 56.822 -0.683 RESID 77 (D): CB 42.541 42.541 40.349 2.192 RESID 77 (D): H 8.256 8.256 8.901 -0.645 RESID 78 (E): N 114.796 114.796 120.743 -5.947 RESID 78 (E): HA 5.060 5.060 4.537 0.523 RESID 78 (E): C 174.225 174.225 175.247 -1.022 RESID 78 (E): CA 54.220 54.220 55.361 -1.141 RESID 78 (E): CB 32.842 32.842 29.546 3.296 RESID 78 (E): H 8.010 8.010 7.543 0.467 RESID 79 (P): HA 4.579 4.579 4.545 0.034 RESID 79 (P): C 177.508 177.508 177.292 0.216 RESID 79 (P): CA 62.067 62.067 62.179 -0.112 RESID 79 (P): CB 33.096 33.096 32.806 0.290 RESID 80 (L): N 122.209 122.209 121.418 0.791 RESID 80 (L): HA 3.927 3.927 4.082 -0.155 RESID 80 (L): C 177.847 177.847 178.403 -0.556 RESID 80 (L): CA 59.188 59.188 59.124 0.064 RESID 80 (L): CB 42.001 42.001 40.922 1.079 RESID 80 (L): H 8.943 8.943 8.486 0.457 RESID 81 (E): N 115.361 115.361 117.292 -1.931 RESID 81 (E): HA 3.999 3.999 4.091 -0.092 RESID 81 (E): C 180.044 180.044 178.694 1.350 RESID 81 (E): CA 60.552 60.552 59.392 1.160 RESID 81 (E): CB 28.723 28.723 28.294 0.429 RESID 81 (E): H 9.534 9.534 9.018 0.516 RESID 82 (K): N 118.582 118.582 120.158 -1.576 RESID 82 (K): HA 4.183 4.183 4.062 0.121 RESID 82 (K): C 179.226 179.226 178.683 0.543 RESID 82 (K): CA 58.248 58.248 58.550 -0.302 RESID 82 (K): CB 32.912 32.912 31.473 1.439 RESID 82 (K): H 7.332 7.332 7.994 -0.662 RESID 83 (V): N 122.971 122.971 120.028 2.943 RESID 83 (V): HA 3.554 3.554 3.731 -0.177 RESID 83 (V): C 178.331 178.331 178.764 -0.433 RESID 83 (V): CA 67.063 67.063 66.400 0.664 RESID 83 (V): CB 31.497 31.497 31.651 -0.154 RESID 83 (V): H 7.743 7.743 7.763 -0.020 RESID 84 (L): N 119.209 119.209 119.308 -0.099 RESID 84 (L): HA 4.030 4.030 4.050 -0.020 RESID 84 (L): C 180.647 180.647 178.790 1.857 RESID 84 (L): CA 57.975 57.975 57.806 0.169 RESID 84 (L): CB 42.010 42.010 41.044 0.966 RESID 84 (L): H 8.706 8.706 7.933 0.773 RESID 85 (A): N 120.801 120.801 122.509 -1.708 RESID 85 (A): HA 4.198 4.198 4.192 0.006 RESID 85 (A): C 180.253 180.253 179.379 0.874 RESID 85 (A): CA 54.947 54.947 54.826 0.121 RESID 85 (A): CB 17.973 17.973 18.304 -0.331 RESID 85 (A): H 7.440 7.440 7.825 -0.385 RESID 86 (F): N 123.035 123.035 120.526 2.509 RESID 86 (F): HA 4.905 4.905 4.054 0.851 RESID 86 (F): C 179.015 179.015 176.810 2.205 RESID 86 (F): CA 56.648 56.648 61.439 -4.791 RESID 86 (F): CB 39.249 39.249 39.310 -0.061 RESID 86 (F): H 8.040 8.040 8.741 -0.701 RESID 87 (A): N 123.932 123.932 121.278 2.654 RESID 87 (A): HA 3.480 3.480 3.799 -0.319 RESID 87 (A): C 179.800 179.800 178.974 0.826 RESID 87 (A): CA 55.183 55.183 55.054 0.129 RESID 87 (A): CB 17.602 17.602 18.488 -0.886 RESID 87 (A): H 8.453 8.453 8.208 0.245 RESID 88 (K): N 116.535 116.535 115.775 0.760 RESID 88 (K): HA 4.030 4.030 3.994 0.036 RESID 88 (K): C 179.562 179.562 178.217 1.345 RESID 88 (K): CA 59.063 59.063 58.383 0.680 RESID 88 (K): CB 32.466 32.466 31.929 0.537 RESID 88 (K): H 7.664 7.664 7.755 -0.091 RESID 89 (S): N 113.619 113.619 115.413 -1.794 RESID 89 (S): HA 4.271 4.271 4.334 -0.063 RESID 89 (S): C 177.004 177.004 175.378 1.626 RESID 89 (S): CA 61.139 61.139 60.751 0.388 RESID 89 (S): CB 63.327 63.327 63.151 0.175 RESID 89 (S): H 8.417 8.417 7.663 0.754 RESID 90 (T): N 109.601 109.601 111.182 -1.581 RESID 90 (T): HA 4.287 4.287 4.282 0.005 RESID 90 (T): C 176.074 176.074 175.595 0.479 RESID 90 (T): CA 62.926 62.926 61.767 1.159 RESID 90 (T): CB 70.563 70.563 69.499 1.065 RESID 90 (T): H 7.710 7.710 7.271 0.439 RESID 91 (G): N 110.243 110.243 110.422 -0.179 RESID 91 (G): C 174.815 174.815 173.479 1.336 RESID 91 (G): CA 46.042 46.042 44.791 1.251 RESID 91 (G): H 7.609 7.609 7.918 -0.309 RESID 92 (V): N 112.099 112.099 121.445 -9.346 RESID 92 (V): HA 4.309 4.309 3.537 0.772 RESID 92 (V): C 178.372 178.372 175.259 3.113 RESID 92 (V): CA 60.696 60.696 63.072 -2.377 RESID 92 (V): CB 32.337 32.337 30.419 1.918 RESID 92 (V): H 7.046 7.046 8.405 -1.359 RESID 93 (T): N 114.289 114.289 117.999 -3.710 RESID 93 (T): HA 4.457 4.457 4.181 0.276 RESID 93 (T): C 175.115 175.115 173.142 1.973 RESID 93 (T): CA 61.280 61.280 63.459 -2.179 RESID 93 (T): CB 70.314 70.314 69.062 1.252 RESID 93 (T): H 10.844 10.844 8.815 2.029 RESID 94 (Y): N 122.050 122.050 118.901 3.149 RESID 94 (Y): HA 3.740 3.740 4.075 -0.335 RESID 94 (Y): C 171.563 171.563 172.664 -1.101 RESID 94 (Y): CA 53.080 53.080 52.930 0.150 RESID 94 (Y): CB 34.195 34.195 37.155 -2.960 RESID 94 (Y): H 6.391 6.391 6.774 -0.383 RESID 95 (P): HA 4.105 4.105 4.365 -0.260 RESID 95 (P): C 175.152 175.152 175.556 -0.404 RESID 95 (P): CA 63.799 63.799 62.740 1.059 RESID 95 (P): CB 32.919 32.919 32.795 0.124 RESID 96 (L): N 122.325 122.325 123.065 -0.740 RESID 96 (L): HA 5.143 5.143 5.254 -0.111 RESID 96 (L): C 176.072 176.072 176.717 -0.645 RESID 96 (L): CA 52.794 52.794 53.558 -0.764 RESID 96 (L): CB 45.567 45.567 45.410 0.157 RESID 96 (L): H 8.256 8.256 8.236 0.020 RESID 97 (G): N 107.295 107.295 108.128 -0.833 RESID 97 (G): C 171.546 171.546 172.388 -0.842 RESID 97 (G): CA 44.069 44.069 43.554 0.515 RESID 97 (G): H 9.177 9.177 9.201 -0.024 RESID 98 (L): N 118.550 118.550 117.957 0.593 RESID 98 (L): HA 4.872 4.872 5.032 -0.160 RESID 98 (L): C 176.132 176.132 175.036 1.096 RESID 98 (L): CA 54.460 54.460 53.595 0.865 RESID 98 (L): CB 43.567 43.567 43.823 -0.256 RESID 98 (L): H 8.106 8.106 8.706 -0.600 RESID 99 (D): N 118.061 118.061 123.251 -5.190 RESID 99 (D): HA 5.403 5.403 5.112 0.291 RESID 99 (D): C 175.069 175.069 174.011 1.058 RESID 99 (D): CA 51.057 51.057 50.621 0.436 RESID 99 (D): CB 42.069 42.069 42.298 -0.229 RESID 99 (D): H 8.481 8.481 8.723 -0.242 RESID 100 (P): HA 4.564 4.564 4.465 0.099 RESID 100 (P): C 179.600 179.600 177.539 2.061 RESID 100 (P): CA 64.020 64.020 63.115 0.905 RESID 100 (P): CB 31.455 31.455 31.471 -0.016 RESID 101 (G): N 114.780 114.780 112.719 2.061 RESID 101 (G): C 173.600 173.600 174.971 -1.371 RESID 101 (G): CA 46.175 46.175 44.969 1.206 RESID 101 (G): H 9.045 9.045 8.915 0.130 RESID 102 (A): N 117.089 117.089 121.273 -4.184 RESID 102 (A): HA 4.376 4.376 4.195 0.181 RESID 102 (A): C 175.955 175.955 177.275 -1.320 RESID 102 (A): CA 52.693 52.693 52.723 -0.030 RESID 102 (A): CB 18.256 18.256 17.354 0.902 RESID 102 (A): H 8.257 8.257 8.050 0.207 RESID 103 (D): N 118.691 118.691 118.941 -0.250 RESID 103 (D): HA 4.444 4.444 4.408 0.036 RESID 103 (D): C 179.021 179.021 177.749 1.272 RESID 103 (D): CA 57.935 57.935 57.059 0.876 RESID 103 (D): CB 41.368 41.368 41.325 0.043 RESID 103 (D): H 6.739 6.739 8.331 -1.592 RESID 104 (I): N 126.075 126.075 119.241 6.834 RESID 104 (I): HA 3.682 3.682 3.776 -0.094 RESID 104 (I): C 179.321 179.321 177.531 1.790 RESID 104 (I): CA 66.522 66.522 62.776 3.746 RESID 104 (I): CB 36.754 36.754 37.093 -0.339 RESID 104 (I): H 11.476 11.476 8.404 3.072 RESID 105 (F): N 124.513 124.513 120.418 4.095 RESID 105 (F): HA 3.646 3.646 3.688 -0.042 RESID 105 (F): C 177.818 177.818 176.634 1.184 RESID 105 (F): CA 62.948 62.948 61.386 1.562 RESID 105 (F): CB 38.350 38.350 39.158 -0.808 RESID 105 (F): H 9.473 9.473 8.844 0.629 RESID 106 (A): N 115.835 115.835 119.825 -3.990 RESID 106 (A): HA 4.927 4.927 4.584 0.343 RESID 106 (A): C 179.271 179.271 178.511 0.760 RESID 106 (A): CA 52.672 52.672 53.728 -1.056 RESID 106 (A): CB 19.093 19.093 18.461 0.632 RESID 106 (A): H 8.418 8.418 7.799 0.619 RESID 107 (K): N 116.823 116.823 116.595 0.228 RESID 107 (K): HA 4.145 4.145 4.006 0.139 RESID 107 (K): C 176.006 176.006 176.819 -0.813 RESID 107 (K): CA 57.980 57.980 57.877 0.103 RESID 107 (K): CB 33.041 33.041 32.547 0.494 RESID 107 (K): H 8.106 8.106 7.496 0.610 RESID 108 (Y): N 114.793 114.793 115.233 -0.440 RESID 108 (Y): HA 4.311 4.311 4.495 -0.184 RESID 108 (Y): C 176.010 176.010 174.241 1.769 RESID 108 (Y): CA 59.270 59.270 58.808 0.462 RESID 108 (Y): CB 40.965 40.965 40.797 0.168 RESID 108 (Y): H 7.811 7.811 7.430 0.381 RESID 109 (A): N 125.709 125.709 117.158 8.551 RESID 109 (A): HA 4.760 4.760 4.674 0.086 RESID 109 (A): C 174.711 174.711 174.867 -0.156 RESID 109 (A): CA 50.276 50.276 50.207 0.069 RESID 109 (A): CB 21.924 21.924 20.726 1.198 RESID 109 (A): H 8.595 8.595 8.021 0.574 RESID 110 (L): N 117.834 117.834 120.793 -2.959 RESID 110 (L): HA 4.137 4.137 4.289 -0.152 RESID 110 (L): C 179.153 179.153 178.698 0.455 RESID 110 (L): CA 55.164 55.164 54.872 0.292 RESID 110 (L): CB 42.292 42.292 42.290 0.002 RESID 110 (L): H 7.814 7.814 8.345 -0.531 RESID 111 (R): N 119.787 119.787 122.852 -3.065 RESID 111 (R): HA 3.916 3.916 4.079 -0.163 RESID 111 (R): C 176.962 176.962 176.676 0.286 RESID 111 (R): CA 60.538 60.538 59.966 0.572 RESID 111 (R): CB 30.424 30.424 30.320 0.104 RESID 111 (R): H 8.655 8.655 8.813 -0.158 RESID 112 (D): N 113.338 113.338 116.013 -2.675 RESID 112 (D): HA 4.662 4.662 4.751 -0.089 RESID 112 (D): C 176.387 176.387 176.144 0.243 RESID 112 (D): CA 52.833 52.833 53.947 -1.114 RESID 112 (D): CB 40.135 40.135 40.178 -0.043 RESID 112 (D): H 8.205 8.205 8.402 -0.197 RESID 113 (A): N 122.885 122.885 123.270 -0.385 RESID 113 (A): HA 4.347 4.347 4.408 -0.061 RESID 113 (A): C 177.740 177.740 176.973 0.767 RESID 113 (A): CA 51.983 51.983 52.026 -0.043 RESID 113 (A): CB 20.558 20.558 17.834 2.724 RESID 113 (A): H 7.919 7.919 8.207 -0.288 RESID 114 (G): CA 45.480 45.480 44.587 0.893 RESID 115 (I): N 122.165 122.165 120.512 1.653 RESID 115 (I): HA 4.119 4.119 4.229 -0.110 RESID 115 (I): CA 60.788 60.788 59.549 1.239 RESID 115 (I): CB 39.651 39.651 41.483 -1.832 RESID 115 (I): H 8.253 8.253 8.045 0.208 RESID 116 (T): N 110.198 110.198 114.251 -4.053 RESID 116 (T): HA 4.101 4.101 4.106 -0.005 RESID 116 (T): CA 62.947 62.947 63.407 -0.460 RESID 116 (T): CB 69.031 69.031 66.738 2.293 RESID 116 (T): H 7.033 7.033 8.348 -1.315 RESID 117 (R): N 130.624 130.624 119.275 11.349 RESID 117 (R): HA 4.997 4.997 4.930 0.067 RESID 117 (R): C 173.296 173.296 173.687 -0.391 RESID 117 (R): CA 56.468 56.468 55.502 0.966 RESID 117 (R): CB 31.949 31.949 33.679 -1.730 RESID 117 (R): H 8.250 8.250 7.820 0.430 RESID 118 (N): N 118.226 118.226 121.014 -2.788 RESID 118 (N): HA 6.127 6.127 5.414 0.713 RESID 118 (N): C 173.805 173.805 174.051 -0.246 RESID 118 (N): CA 51.759 51.759 52.424 -0.665 RESID 118 (N): CB 41.892 41.892 41.788 0.104 RESID 118 (N): H 7.730 7.730 8.652 -0.922 RESID 119 (V): N 120.477 120.477 126.050 -5.573 RESID 119 (V): HA 4.766 4.766 4.474 0.292 RESID 119 (V): C 173.809 173.809 174.078 -0.269 RESID 119 (V): CA 60.808 60.808 61.906 -1.098 RESID 119 (V): CB 35.887 35.887 32.810 3.077 RESID 119 (V): H 9.269 9.269 9.192 0.077 RESID 120 (L): N 128.017 128.017 130.689 -2.672 RESID 120 (L): HA 5.350 5.350 4.990 0.360 RESID 120 (L): C 174.606 174.606 174.790 -0.184 RESID 120 (L): CA 53.563 53.563 53.693 -0.130 RESID 120 (L): CB 46.211 46.211 43.978 2.233 RESID 120 (L): H 8.829 8.829 9.043 -0.214 RESID 121 (I): N 131.629 131.629 127.707 3.922 RESID 121 (I): HA 4.799 4.799 4.846 -0.047 RESID 121 (I): C 174.731 174.731 175.885 -1.154 RESID 121 (I): CA 60.450 60.450 59.997 0.453 RESID 121 (I): CB 41.651 41.651 39.473 2.178 RESID 121 (I): H 9.659 9.659 9.239 0.420 RESID 122 (D): N 124.197 124.197 126.336 -2.139 RESID 122 (D): HA 4.513 4.513 4.838 -0.325 RESID 122 (D): C 177.586 177.586 177.224 0.362 RESID 122 (D): CA 52.442 52.442 53.190 -0.748 RESID 122 (D): CB 41.476 41.476 41.534 -0.058 RESID 122 (D): H 9.128 9.128 9.056 0.072 RESID 123 (R): N 113.396 113.396 115.553 -2.157 RESID 123 (R): HA 4.186 4.186 4.319 -0.133 RESID 123 (R): C 178.717 178.717 176.866 1.851 RESID 123 (R): CA 58.243 58.243 57.868 0.375 RESID 123 (R): CB 30.783 30.783 29.485 1.298 RESID 123 (R): H 7.870 7.870 8.708 -0.838 RESID 124 (E): N 117.427 117.427 119.060 -1.633 RESID 124 (E): HA 4.310 4.310 4.260 0.050 RESID 124 (E): C 176.034 176.034 177.589 -1.555 RESID 124 (E): CA 56.164 56.164 57.175 -1.011 RESID 124 (E): CB 30.541 30.541 30.291 0.250 RESID 124 (E): H 8.155 8.155 8.245 -0.090 RESID 125 (G): N 105.681 105.681 106.603 -0.922 RESID 125 (G): C 174.204 174.204 173.426 0.778 RESID 125 (G): CA 45.160 45.160 44.794 0.366 RESID 125 (G): H 8.094 8.094 8.534 -0.440 RESID 126 (K): N 122.326 122.326 120.869 1.457 RESID 126 (K): HA 4.647 4.647 4.992 -0.345 RESID 126 (K): C 176.390 176.390 175.461 0.929 RESID 126 (K): CA 55.393 55.393 54.969 0.424 RESID 126 (K): CB 33.569 33.569 35.183 -1.614 RESID 126 (K): H 8.502 8.502 8.724 -0.222 RESID 127 (I): N 121.946 121.946 121.948 -0.002 RESID 127 (I): HA 4.048 4.048 4.412 -0.364 RESID 127 (I): C 177.735 177.735 176.083 1.652 RESID 127 (I): CA 63.200 63.200 62.139 1.061 RESID 127 (I): CB 38.106 38.106 37.874 0.232 RESID 127 (I): H 8.739 8.739 9.023 -0.284 RESID 128 (V): N 122.026 122.026 123.975 -1.949 RESID 128 (V): HA 4.695 4.695 4.383 0.312 RESID 128 (V): C 175.968 175.968 175.231 0.737 RESID 128 (V): CA 61.535 61.535 61.757 -0.222 RESID 128 (V): CB 33.996 33.996 32.949 1.047 RESID 128 (V): H 9.397 9.397 8.471 0.926 RESID 129 (K): N 121.635 121.635 122.093 -0.458 RESID 129 (K): HA 4.359 4.359 4.601 -0.242 RESID 129 (K): C 172.896 172.896 174.224 -1.328 RESID 129 (K): CA 57.322 57.322 54.985 2.337 RESID 129 (K): CB 36.802 36.802 34.063 2.739 RESID 129 (K): H 7.708 7.708 7.553 0.155 RESID 130 (L): N 126.219 126.219 128.884 -2.665 RESID 130 (L): HA 5.140 5.140 4.952 0.188 RESID 130 (L): C 176.956 176.956 177.143 -0.187 RESID 130 (L): CA 53.572 53.572 53.314 0.258 RESID 130 (L): CB 44.700 44.700 41.029 3.671 RESID 130 (L): H 8.301 8.301 8.738 -0.437 RESID 131 (T): N 113.484 113.484 120.936 -7.452 RESID 131 (T): HA 5.136 5.136 4.512 0.624 RESID 131 (T): C 175.492 175.492 174.284 1.208 RESID 131 (T): CA 61.033 61.033 62.154 -1.121 RESID 131 (T): CB 70.922 70.922 70.255 0.667 RESID 131 (T): H 9.298 9.298 9.201 0.097 RESID 132 (R): HA 5.150 5.150 4.626 0.524 RESID 132 (R): CA 55.585 55.585 54.757 0.828 RESID 132 (R): CB 33.035 33.035 29.404 3.631 RESID 133 (L): N 118.967 118.967 120.295 -1.328 RESID 133 (L): HA 4.302 4.302 4.003 0.299 RESID 133 (L): CA 56.200 56.200 56.011 0.189 RESID 133 (L): CB 41.616 41.616 40.894 0.723 RESID 133 (L): H 8.167 8.167 8.290 -0.123 RESID 134 (Y): N 124.816 124.816 123.465 1.351 RESID 134 (Y): HA 4.963 4.963 4.484 0.479 RESID 134 (Y): CA 57.154 57.154 58.528 -1.374 RESID 134 (Y): CB 38.948 38.948 38.206 0.742 RESID 134 (Y): H 7.805 7.805 8.234 -0.429 RESID 135 (N): HA 4.415 4.415 4.669 -0.254 RESID 135 (N): CA 51.995 51.995 51.837 0.158 RESID 135 (N): CB 40.521 40.521 41.222 -0.701 RESID 136 (E): HA 3.694 3.694 3.760 -0.066 RESID 136 (E): C 178.797 178.797 178.353 0.444 RESID 136 (E): CA 61.052 61.052 60.238 0.814 RESID 136 (E): CB 29.353 29.353 29.262 0.091 RESID 137 (E): N 120.717 120.717 118.936 1.781 RESID 137 (E): HA 4.176 4.176 4.126 0.050 RESID 137 (E): C 179.707 179.707 179.022 0.685 RESID 137 (E): CA 59.800 59.800 59.333 0.467 RESID 137 (E): CB 29.284 29.284 28.936 0.349 RESID 137 (E): H 8.364 8.364 8.509 -0.145 RESID 138 (E): N 122.448 122.448 120.428 2.020 RESID 138 (E): HA 4.190 4.190 4.102 0.088 RESID 138 (E): C 179.927 179.927 178.513 1.414 RESID 138 (E): CA 59.129 59.129 59.167 -0.038 RESID 138 (E): CB 30.064 30.064 28.942 1.122 RESID 138 (E): H 8.448 8.448 8.365 0.083 RESID 139 (F): N 122.454 122.454 119.891 2.563 RESID 139 (F): HA 4.171 4.171 4.235 -0.064 RESID 139 (F): C 177.370 177.370 176.909 0.461 RESID 139 (F): CA 62.690 62.690 61.072 1.618 RESID 139 (F): CB 39.579 39.579 39.091 0.488 RESID 139 (F): H 8.895 8.895 8.438 0.457 RESID 140 (A): N 120.155 120.155 121.920 -1.765 RESID 140 (A): HA 4.100 4.100 3.883 0.217 RESID 140 (A): C 181.270 181.270 179.489 1.781 RESID 140 (A): CA 55.203 55.203 55.472 -0.269 RESID 140 (A): CB 17.716 17.716 17.853 -0.137 RESID 140 (A): H 8.240 8.240 8.542 -0.302 RESID 141 (S): N 114.095 114.095 114.906 -0.811 RESID 141 (S): HA 4.267 4.267 4.218 0.049 RESID 141 (S): C 176.895 176.895 176.623 0.272 RESID 141 (S): CA 61.291 61.291 62.240 -0.949 RESID 141 (S): CB 62.690 62.690 63.022 -0.332 RESID 141 (S): H 7.835 7.835 8.131 -0.296 RESID 142 (L): N 126.764 126.764 122.494 4.270 RESID 142 (L): HA 3.908 3.908 3.961 -0.053 RESID 142 (L): C 176.876 176.876 178.201 -1.325 RESID 142 (L): CA 58.757 58.757 57.961 0.796 RESID 142 (L): CB 41.653 41.653 41.770 -0.117 RESID 142 (L): H 7.833 7.833 7.633 0.200 RESID 143 (V): N 119.066 119.066 119.064 0.002 RESID 143 (V): HA 3.174 3.174 3.409 -0.235 RESID 143 (V): C 178.479 178.479 177.912 0.567 RESID 143 (V): CA 66.864 66.864 66.082 0.782 RESID 143 (V): CB 32.350 32.350 31.352 0.998 RESID 143 (V): H 8.010 8.010 8.230 -0.220 RESID 144 (Q): N 118.170 118.170 118.307 -0.137 RESID 144 (Q): HA 4.028 4.028 3.918 0.110 RESID 144 (Q): C 178.335 178.335 178.088 0.247 RESID 144 (Q): CA 59.591 59.591 59.357 0.234 RESID 144 (Q): CB 32.906 32.906 28.342 4.564 RESID 144 (Q): H 7.935 7.935 7.847 0.088 RESID 145 (Q): N 119.839 119.839 120.440 -0.601 RESID 145 (Q): HA 4.029 4.029 4.003 0.026 RESID 145 (Q): C 178.686 178.686 178.655 0.031 RESID 145 (Q): CA 59.270 59.270 59.017 0.254 RESID 145 (Q): CB 27.587 27.587 28.595 -1.008 RESID 145 (Q): H 7.986 7.986 7.616 0.370 RESID 146 (I): N 119.900 119.900 120.198 -0.298 RESID 146 (I): HA 3.345 3.345 3.562 -0.217 RESID 146 (I): C 177.393 177.393 177.929 -0.536 RESID 146 (I): CA 66.902 66.902 65.168 1.734 RESID 146 (I): CB 38.281 38.281 37.559 0.722 RESID 146 (I): H 8.171 8.171 8.797 -0.626 RESID 147 (N): N 116.163 116.163 118.377 -2.214 RESID 147 (N): HA 4.196 4.196 4.372 -0.176 RESID 147 (N): C 179.035 179.035 177.235 1.800 RESID 147 (N): CA 56.348 56.348 55.799 0.549 RESID 147 (N): CB 38.062 38.062 38.222 -0.160 RESID 147 (N): H 7.896 7.896 8.056 -0.160 RESID 148 (E): N 118.645 118.645 119.793 -1.148 RESID 148 (E): HA 3.970 3.970 4.055 -0.085 RESID 148 (E): C 179.964 179.964 177.767 2.197 RESID 148 (E): CA 59.340 59.340 58.898 0.442 RESID 148 (E): CB 29.572 29.572 29.783 -0.211 RESID 148 (E): H 8.311 8.311 7.887 0.424 RESID 149 (M): N 119.218 119.218 118.782 0.436 RESID 149 (M): HA 4.140 4.140 4.228 -0.088 RESID 149 (M): C 179.419 179.419 177.851 1.568 RESID 149 (M): CA 59.040 59.040 57.574 1.466 RESID 149 (M): CB 35.293 35.293 32.349 2.943 RESID 149 (M): H 8.527 8.527 8.032 0.495 RESID 150 (L): N 118.078 118.078 115.446 2.632 RESID 150 (L): HA 4.245 4.245 4.149 0.096 RESID 150 (L): C 178.141 178.141 177.878 0.263 RESID 150 (L): CA 55.824 55.824 55.630 0.194 RESID 150 (L): CB 41.533 41.533 41.096 0.437 RESID 150 (L): H 7.917 7.917 7.645 0.272 RESID 151 (K): N 120.096 120.096 116.796 3.300 RESID 151 (K): HA 4.181 4.181 4.370 -0.189 RESID 151 (K): C 177.029 177.029 177.209 -0.180 RESID 151 (K): CA 57.490 57.490 55.944 1.546 RESID 151 (K): CB 32.921 32.921 33.907 -0.986 RESID 151 (K): H 7.466 7.466 7.661 -0.195 RESID 152 (E): N 120.188 120.188 119.183 1.005 RESID 152 (E): HA 4.264 4.264 4.023 0.241 RESID 152 (E): C 177.259 177.259 175.789 1.470 RESID 152 (E): CA 57.070 57.070 57.522 -0.452 RESID 152 (E): CB 30.385 30.385 29.712 0.673 RESID 152 (E): H 7.820 7.820 8.751 -0.931 RESID 153 (G): N 109.046 109.046 108.483 0.563 RESID 153 (G): C 174.204 174.204 174.287 -0.083 RESID 153 (G): CA 45.327 45.327 44.469 0.858 RESID 153 (G): H 8.278 8.278 8.517 -0.239 RESID 158 (H): HA 4.606 4.606 4.439 0.167 RESID 158 (H): C 174.423 174.423 175.230 -0.807 RESID 158 (H): CA 56.235 56.235 56.238 -0.003 RESID 158 (H): CB 31.028 31.028 30.485 0.543 N HA C CA CB H RESID 4 (G): ----- ----- 0.687 1.003 ----- ----- RESID 5 (Y): -3.545 0.065 3.132 2.603 -3.313 0.018 RESID 6 (I): -3.530 -0.032 0.154 0.366 -0.805 -0.095 RESID 7 (V): -5.614 0.165 -0.387 -1.268 0.624 -0.677 RESID 8 (R): -3.788 -0.088 0.527 -0.628 1.406 -0.244 RESID 9 (I): -2.789 -0.551 0.476 -0.069 -0.194 -0.388 RESID 10 (G): -0.220 ----- -0.340 0.031 ----- -0.040 RESID 11 (E): -3.407 0.053 0.807 -1.116 1.141 -0.109 RESID 12 (M): -1.706 0.104 0.833 -0.918 -2.034 0.037 RESID 13 (A): 0.791 -0.286 -0.250 0.136 -0.561 -0.058 RESID 14 (P): ----- -0.063 0.006 0.706 0.836 ----- RESID 15 (D): 1.420 0.113 0.132 -0.888 -1.349 -0.063 RESID 16 (F): -0.072 0.065 -0.394 -0.173 0.087 -0.066 RESID 17 (T): -0.816 0.381 -1.125 0.136 1.826 -0.136 RESID 18 (I): 0.718 0.403 -1.833 -0.580 2.752 0.630 RESID 19 (T): 0.577 -0.024 -0.412 -0.452 0.244 0.383 RESID 20 (L): -1.984 0.327 1.501 -0.477 -0.565 0.088 RESID 21 (T): -4.199 -0.190 -0.504 -0.925 0.200 0.016 RESID 22 (D): -2.553 0.025 0.524 -0.928 -0.901 -0.516 RESID 23 (G): 0.132 ----- 0.176 0.222 ----- 0.482 RESID 24 (K): -0.023 0.037 -0.925 1.092 0.734 0.008 RESID 25 (Q): -4.379 0.584 1.268 -0.909 2.055 -0.244 RESID 26 (V): -3.201 -0.054 0.494 1.508 1.097 -0.014 RESID 27 (T): -1.283 0.342 0.773 -0.523 0.292 -0.295 RESID 28 (L): 6.600 -0.224 1.817 2.070 -2.358 -0.176 RESID 29 (S): -0.262 -0.174 1.071 -0.309 -1.356 1.338 RESID 30 (S): 2.349 0.142 0.163 0.018 -0.019 0.202 RESID 31 (L): 2.677 -0.276 0.124 0.336 -0.629 0.303 RESID 32 (R): -1.594 0.230 0.590 0.582 -0.011 -0.342 RESID 33 (G): 1.997 ----- 0.504 -0.116 ----- 0.970 RESID 34 (K): 0.731 -0.179 -0.904 0.381 -1.350 0.449 RESID 35 (V): -2.871 -0.159 0.855 0.879 1.064 0.009 RESID 36 (V): -3.550 0.230 0.214 -0.196 1.903 -0.026 RESID 37 (M): -1.221 0.360 -0.182 -0.668 0.966 -0.253 RESID 38 (L): -4.137 0.015 0.540 -0.865 0.272 -0.012 RESID 39 (Q): 2.189 0.586 1.350 0.429 -1.322 0.145 RESID 40 (F): 3.047 -0.317 -0.289 1.803 0.119 -0.472 RESID 41 (T): 0.760 0.563 -1.643 0.515 -0.497 -0.341 RESID 42 (A): 0.582 -0.750 1.177 1.371 -0.190 -0.754 RESID 43 (S): -0.628 -1.304 -0.053 -0.630 0.048 0.709 RESID 44 (W): -0.806 -0.413 0.653 -1.202 0.658 -0.806 RESID 45 (C): 3.161 0.469 0.581 -1.311 -0.073 -0.330 RESID 46 (G): ----- ----- ----- 0.934 ----- ----- RESID 47 (V): ----- -0.020 ----- 1.361 -0.227 ----- RESID 48 (C): ----- -0.373 1.250 2.734 2.371 ----- RESID 49 (R): -2.421 -0.178 1.145 1.481 1.080 -0.549 RESID 50 (K): 0.168 -0.200 0.327 0.599 -0.251 -0.281 RESID 51 (E): -4.048 -0.099 0.576 -2.032 0.161 0.053 RESID 52 (M): 1.118 -0.552 -1.395 0.676 1.868 -0.291 RESID 53 (P): ----- -0.145 -0.354 -0.364 0.317 ----- RESID 54 (F): -0.799 0.186 0.246 -1.237 0.042 -0.469 RESID 55 (I): 1.361 -0.210 0.765 0.469 -0.425 -0.723 RESID 56 (E): 2.260 0.275 -1.683 0.002 0.401 -0.231 RESID 57 (K): -6.127 0.130 -0.796 -0.037 1.376 -0.069 RESID 58 (D): -1.864 0.091 -0.755 0.156 -0.295 0.501 RESID 59 (I): -2.923 0.019 -0.616 0.644 0.887 -0.691 RESID 60 (W): -1.388 0.293 -0.993 -0.195 0.522 0.640 RESID 61 (L): -5.582 -0.255 0.149 -0.960 -0.138 0.307 RESID 62 (K): -3.018 -0.021 0.811 -1.700 -0.079 -2.198 RESID 63 (H): 0.175 0.347 1.624 -0.369 0.380 -0.592 RESID 64 (K): 1.715 1.089 1.189 0.331 -1.437 -0.234 RESID 65 (D): 0.248 -0.216 -2.448 0.200 -3.618 -0.052 RESID 66 (N): 4.257 0.383 1.614 -3.504 1.667 -0.016 RESID 67 (A): 8.765 -0.014 2.081 1.546 -1.368 0.462 RESID 68 (D): -2.143 -0.108 -1.429 0.478 -2.340 0.636 RESID 69 (F): -0.830 0.263 1.118 0.468 0.157 -0.104 RESID 70 (A): 4.571 -0.262 -1.960 0.478 0.847 0.037 RESID 71 (L): -2.339 0.036 -0.081 -0.528 1.368 -1.371 RESID 72 (I): -2.130 -0.158 0.681 1.231 1.647 -0.715 RESID 73 (G): -0.733 ----- 0.024 0.246 ----- 0.541 RESID 74 (I): 0.288 -1.004 0.450 1.364 -2.760 0.304 RESID 75 (D): 0.418 0.289 0.915 -0.590 -1.529 -0.276 RESID 76 (R): 2.064 0.093 -1.801 2.096 2.353 0.318 RESID 77 (D): 4.688 -0.042 -1.577 -0.683 2.192 -0.645 RESID 78 (E): -5.947 0.523 -1.022 -1.141 3.296 0.467 RESID 79 (P): ----- 0.034 0.216 -0.112 0.290 ----- RESID 80 (L): 0.791 -0.155 -0.556 0.064 1.079 0.457 RESID 81 (E): -1.931 -0.092 1.350 1.160 0.429 0.516 RESID 82 (K): -1.576 0.121 0.543 -0.302 1.439 -0.662 RESID 83 (V): 2.943 -0.177 -0.433 0.664 -0.154 -0.020 RESID 84 (L): -0.099 -0.020 1.857 0.169 0.966 0.773 RESID 85 (A): -1.708 0.006 0.874 0.121 -0.331 -0.385 RESID 86 (F): 2.509 0.851 2.205 -4.791 -0.061 -0.701 RESID 87 (A): 2.654 -0.319 0.826 0.129 -0.886 0.245 RESID 88 (K): 0.760 0.036 1.345 0.680 0.537 -0.091 RESID 89 (S): -1.794 -0.063 1.626 0.388 0.175 0.754 RESID 90 (T): -1.581 0.005 0.479 1.159 1.065 0.439 RESID 91 (G): -0.179 ----- 1.336 1.251 ----- -0.309 RESID 92 (V): -9.346 0.772 3.113 -2.377 1.918 -1.359 RESID 93 (T): -3.710 0.276 1.973 -2.179 1.252 2.029 RESID 94 (Y): 3.149 -0.335 -1.101 0.150 -2.960 -0.383 RESID 95 (P): ----- -0.260 -0.404 1.059 0.124 ----- RESID 96 (L): -0.740 -0.111 -0.645 -0.764 0.157 0.020 RESID 97 (G): -0.833 ----- -0.842 0.515 ----- -0.024 RESID 98 (L): 0.593 -0.160 1.096 0.865 -0.256 -0.600 RESID 99 (D): -5.190 0.291 1.058 0.436 -0.229 -0.242 RESID 100 (P): ----- 0.099 2.061 0.905 -0.016 ----- RESID 101 (G): 2.061 ----- -1.371 1.206 ----- 0.130 RESID 102 (A): -4.184 0.181 -1.320 -0.030 0.902 0.207 RESID 103 (D): -0.250 0.036 1.272 0.876 0.043 -1.592 RESID 104 (I): 6.834 -0.094 1.790 3.746 -0.339 3.072 RESID 105 (F): 4.095 -0.042 1.184 1.562 -0.808 0.629 RESID 106 (A): -3.990 0.343 0.760 -1.056 0.632 0.619 RESID 107 (K): 0.228 0.139 -0.813 0.103 0.494 0.610 RESID 108 (Y): -0.440 -0.184 1.769 0.462 0.168 0.381 RESID 109 (A): 8.551 0.086 -0.156 0.069 1.198 0.574 RESID 110 (L): -2.959 -0.152 0.455 0.292 0.002 -0.531 RESID 111 (R): -3.065 -0.163 0.286 0.572 0.104 -0.158 RESID 112 (D): -2.675 -0.089 0.243 -1.114 -0.043 -0.197 RESID 113 (A): -0.385 -0.061 0.767 -0.043 2.724 -0.288 RESID 114 (G): ----- ----- ----- 0.893 ----- ----- RESID 115 (I): 1.653 -0.110 ----- 1.239 -1.832 0.208 RESID 116 (T): -4.053 -0.005 ----- -0.460 2.293 -1.315 RESID 117 (R): 11.349 0.067 -0.391 0.966 -1.730 0.430 RESID 118 (N): -2.788 0.713 -0.246 -0.665 0.104 -0.922 RESID 119 (V): -5.573 0.292 -0.269 -1.098 3.077 0.077 RESID 120 (L): -2.672 0.360 -0.184 -0.130 2.233 -0.214 RESID 121 (I): 3.922 -0.047 -1.154 0.453 2.178 0.420 RESID 122 (D): -2.139 -0.325 0.362 -0.748 -0.058 0.072 RESID 123 (R): -2.157 -0.133 1.851 0.375 1.298 -0.838 RESID 124 (E): -1.633 0.050 -1.555 -1.011 0.250 -0.090 RESID 125 (G): -0.922 ----- 0.778 0.366 ----- -0.440 RESID 126 (K): 1.457 -0.345 0.929 0.424 -1.614 -0.222 RESID 127 (I): -0.002 -0.364 1.652 1.061 0.232 -0.284 RESID 128 (V): -1.949 0.312 0.737 -0.222 1.047 0.926 RESID 129 (K): -0.458 -0.242 -1.328 2.337 2.739 0.155 RESID 130 (L): -2.665 0.188 -0.187 0.258 3.671 -0.437 RESID 131 (T): -7.452 0.624 1.208 -1.121 0.667 0.097 RESID 132 (R): ----- 0.524 ----- 0.828 3.631 ----- RESID 133 (L): -1.328 0.299 ----- 0.189 0.723 -0.123 RESID 134 (Y): 1.351 0.479 ----- -1.374 0.742 -0.429 RESID 135 (N): ----- -0.254 ----- 0.158 -0.701 ----- RESID 136 (E): ----- -0.066 0.444 0.814 0.091 ----- RESID 137 (E): 1.781 0.050 0.685 0.467 0.349 -0.145 RESID 138 (E): 2.020 0.088 1.414 -0.038 1.122 0.083 RESID 139 (F): 2.563 -0.064 0.461 1.618 0.488 0.457 RESID 140 (A): -1.765 0.217 1.781 -0.269 -0.137 -0.302 RESID 141 (S): -0.811 0.049 0.272 -0.949 -0.332 -0.296 RESID 142 (L): 4.270 -0.053 -1.325 0.796 -0.117 0.200 RESID 143 (V): 0.002 -0.235 0.567 0.782 0.998 -0.220 RESID 144 (Q): -0.137 0.110 0.247 0.234 4.564 0.088 RESID 145 (Q): -0.601 0.026 0.031 0.254 -1.008 0.370 RESID 146 (I): -0.298 -0.217 -0.536 1.734 0.722 -0.626 RESID 147 (N): -2.214 -0.176 1.800 0.549 -0.160 -0.160 RESID 148 (E): -1.148 -0.085 2.197 0.442 -0.211 0.424 RESID 149 (M): 0.436 -0.088 1.568 1.466 2.943 0.495 RESID 150 (L): 2.632 0.096 0.263 0.194 0.437 0.272 RESID 151 (K): 3.300 -0.189 -0.180 1.546 -0.986 -0.195 RESID 152 (E): 1.005 0.241 1.470 -0.452 0.673 -0.931 RESID 153 (G): 0.563 ----- -0.083 0.858 ----- -0.239 RESID 158 (H): ----- 0.167 -0.807 -0.003 0.543 ----- DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 137 Average Difference: 0.413 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 164 Average Difference: -0.018 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 142 Average Difference: -0.319 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 152 Average Difference: -0.183 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 140 Average Difference: -0.318 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 137 Average Difference: 0.041 +/- 0.610 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.763 -0.833 RESID 3 (L): CA 58.669 58.669 53.714 4.955 RESID 3 (L): CB 42.010 42.010 42.194 -0.184 RESID 4 (G): C 173.604 173.604 172.847 0.757 RESID 4 (G): CA 46.072 46.072 45.146 0.926 RESID 5 (Y): N 116.195 116.195 119.153 -2.958 RESID 5 (Y): HA 4.769 4.769 4.720 0.049 RESID 5 (Y): C 177.898 177.898 175.082 2.816 RESID 5 (Y): CA 60.102 60.102 57.266 2.836 RESID 5 (Y): CB 39.615 39.615 41.412 -1.797 RESID 5 (Y): H 7.849 7.849 7.850 -0.001 RESID 6 (I): N 115.338 115.338 117.565 -2.227 RESID 6 (I): HA 4.514 4.514 4.310 0.204 RESID 6 (I): C 175.977 175.977 175.658 0.319 RESID 6 (I): CA 61.623 61.623 61.631 -0.008 RESID 6 (I): CB 38.270 38.270 38.743 -0.473 RESID 6 (I): H 8.687 8.687 8.148 0.539 RESID 7 (V): N 113.122 113.122 120.533 -7.411 RESID 7 (V): HA 4.730 4.730 4.409 0.321 RESID 7 (V): C 174.331 174.331 174.341 -0.010 RESID 7 (V): CA 58.867 58.867 59.935 -1.068 RESID 7 (V): CB 34.475 34.475 34.510 -0.035 RESID 7 (V): H 6.845 6.845 7.691 -0.846 RESID 8 (R): N 117.597 117.597 121.102 -3.505 RESID 8 (R): HA 4.539 4.539 4.781 -0.242 RESID 8 (R): C 175.618 175.618 175.997 -0.379 RESID 8 (R): CA 53.717 53.717 53.841 -0.124 RESID 8 (R): CB 34.126 34.126 33.579 0.547 RESID 8 (R): H 7.978 7.978 8.287 -0.309 RESID 9 (I): N 118.377 118.377 120.626 -2.249 RESID 9 (I): HA 3.465 3.465 4.059 -0.594 RESID 9 (I): C 177.771 177.771 177.311 0.460 RESID 9 (I): CA 62.350 62.350 63.011 -0.661 RESID 9 (I): CB 37.049 37.049 36.968 0.081 RESID 9 (I): H 8.085 8.085 8.596 -0.511 RESID 10 (G): N 115.204 115.204 115.632 -0.428 RESID 10 (G): C 174.235 174.235 174.539 -0.304 RESID 10 (G): CA 44.763 44.763 44.612 0.151 RESID 10 (G): H 9.149 9.149 9.163 -0.014 RESID 11 (E): N 119.157 119.157 121.082 -1.925 RESID 11 (E): HA 4.392 4.392 4.555 -0.163 RESID 11 (E): C 176.729 176.729 176.245 0.484 RESID 11 (E): CA 55.108 55.108 55.399 -0.291 RESID 11 (E): CB 31.473 31.473 30.265 1.208 RESID 11 (E): H 7.631 7.631 7.771 -0.140 RESID 12 (M): N 119.646 119.646 120.345 -0.699 RESID 12 (M): HA 4.593 4.593 4.680 -0.087 RESID 12 (M): C 177.162 177.162 176.961 0.201 RESID 12 (M): CA 54.475 54.475 52.660 1.815 RESID 12 (M): CB 30.749 30.749 31.969 -1.220 RESID 12 (M): H 8.566 8.566 8.437 0.129 RESID 13 (A): N 129.735 129.735 129.796 -0.061 RESID 13 (A): HA 4.293 4.293 4.788 -0.495 RESID 13 (A): C 175.992 175.992 175.702 0.290 RESID 13 (A): CA 50.676 50.676 50.246 0.430 RESID 13 (A): CB 18.125 18.125 18.674 -0.549 RESID 13 (A): H 8.626 8.626 9.038 -0.412 RESID 14 (P): HA 4.253 4.253 4.423 -0.170 RESID 14 (P): C 176.066 176.066 176.026 0.040 RESID 14 (P): CA 63.478 63.478 62.815 0.663 RESID 14 (P): CB 32.987 32.987 31.988 0.999 RESID 15 (D): N 123.075 123.075 121.167 1.908 RESID 15 (D): HA 4.700 4.700 4.517 0.183 RESID 15 (D): C 176.067 176.067 175.644 0.423 RESID 15 (D): CA 53.628 53.628 54.408 -0.780 RESID 15 (D): CB 41.613 41.613 42.224 -0.611 RESID 15 (D): H 8.373 8.373 8.430 -0.057 RESID 16 (F): N 114.256 114.256 115.057 -0.801 RESID 16 (F): HA 4.869 4.869 4.853 0.016 RESID 16 (F): C 173.028 173.028 173.294 -0.266 RESID 16 (F): CA 56.721 56.721 56.284 0.437 RESID 16 (F): CB 40.560 40.560 40.990 -0.430 RESID 16 (F): H 7.950 7.950 7.507 0.443 RESID 17 (T): N 116.459 116.459 117.211 -0.752 RESID 17 (T): HA 5.244 5.244 5.252 -0.008 RESID 17 (T): C 172.722 172.722 173.605 -0.883 RESID 17 (T): CA 62.061 62.061 61.538 0.522 RESID 17 (T): CB 70.882 70.882 69.733 1.149 RESID 17 (T): H 8.596 8.596 8.549 0.047 RESID 18 (I): N 128.165 128.165 127.430 0.735 RESID 18 (I): HA 4.995 4.995 4.585 0.410 RESID 18 (I): C 172.309 172.309 174.008 -1.699 RESID 18 (I): CA 59.123 59.123 59.318 -0.195 RESID 18 (I): CB 43.984 43.984 41.587 2.397 RESID 18 (I): H 9.574 9.574 9.163 0.411 RESID 19 (T): N 124.473 124.473 123.862 0.611 RESID 19 (T): HA 4.821 4.821 4.617 0.204 RESID 19 (T): C 174.104 174.104 174.342 -0.238 RESID 19 (T): CA 62.316 62.316 62.766 -0.450 RESID 19 (T): CB 69.287 69.287 69.079 0.208 RESID 19 (T): H 9.081 9.081 8.767 0.314 RESID 20 (L): N 125.167 125.167 125.583 -0.416 RESID 20 (L): HA 5.082 5.082 4.787 0.295 RESID 20 (L): C 181.023 181.023 179.637 1.386 RESID 20 (L): CA 54.191 54.191 54.181 0.010 RESID 20 (L): CB 42.219 42.219 42.799 -0.580 RESID 20 (L): H 9.227 9.227 8.883 0.344 RESID 21 (T): N 109.887 109.887 113.452 -3.565 RESID 21 (T): HA 3.831 3.831 3.999 -0.168 RESID 21 (T): C 174.716 174.716 175.021 -0.305 RESID 21 (T): CA 64.992 64.992 65.506 -0.514 RESID 21 (T): CB 68.529 68.529 68.647 -0.118 RESID 21 (T): H 8.603 8.603 8.492 0.111 RESID 22 (D): N 117.311 117.311 118.117 -0.806 RESID 22 (D): HA 4.594 4.594 4.613 -0.019 RESID 22 (D): C 177.771 177.771 177.098 0.673 RESID 22 (D): CA 53.173 53.173 53.565 -0.392 RESID 22 (D): CB 40.449 40.449 40.556 -0.107 RESID 22 (D): H 7.530 7.530 7.954 -0.424 RESID 23 (G): N 108.847 108.847 108.617 0.230 RESID 23 (G): C 174.806 174.806 174.483 0.323 RESID 23 (G): CA 45.028 45.028 44.838 0.190 RESID 23 (G): H 8.203 8.203 7.704 0.499 RESID 24 (K): N 122.092 122.092 123.206 -1.114 RESID 24 (K): HA 4.267 4.267 4.169 0.098 RESID 24 (K): C 175.350 175.350 176.175 -0.825 RESID 24 (K): CA 57.060 57.060 55.724 1.335 RESID 24 (K): CB 33.271 33.271 31.737 1.534 RESID 24 (K): H 7.881 7.881 8.098 -0.217 RESID 25 (Q): N 119.585 119.585 125.119 -5.534 RESID 25 (Q): HA 5.561 5.561 5.065 0.496 RESID 25 (Q): C 176.631 176.631 175.692 0.939 RESID 25 (Q): CA 54.572 54.572 55.291 -0.720 RESID 25 (Q): CB 31.621 31.621 29.344 2.277 RESID 25 (Q): H 8.365 8.365 8.553 -0.188 RESID 26 (V): N 123.115 123.115 120.962 2.153 RESID 26 (V): HA 4.466 4.466 4.630 -0.164 RESID 26 (V): C 174.390 174.390 174.427 -0.037 RESID 26 (V): CA 61.142 61.142 59.325 1.817 RESID 26 (V): CB 35.962 35.962 34.898 1.064 RESID 26 (V): H 9.069 9.069 9.038 0.031 RESID 27 (T): N 122.509 122.509 119.764 2.745 RESID 27 (T): HA 5.437 5.437 5.001 0.436 RESID 27 (T): C 176.330 176.330 175.646 0.684 RESID 27 (T): CA 60.068 60.068 60.383 -0.315 RESID 27 (T): CB 70.655 70.655 70.661 -0.006 RESID 27 (T): H 8.256 8.256 8.225 0.031 RESID 28 (L): N 131.816 131.816 125.971 5.845 RESID 28 (L): HA 3.607 3.607 3.710 -0.103 RESID 28 (L): C 180.093 180.093 178.347 1.746 RESID 28 (L): CA 59.264 59.264 57.913 1.351 RESID 28 (L): CB 39.396 39.396 41.795 -2.399 RESID 28 (L): H 8.311 8.311 8.566 -0.255 RESID 29 (S): N 114.727 114.727 112.460 2.267 RESID 29 (S): HA 4.003 4.003 4.169 -0.166 RESID 29 (S): C 177.762 177.762 175.051 2.711 RESID 29 (S): CA 60.896 60.896 60.977 -0.082 RESID 29 (S): CB 61.091 61.091 62.803 -1.712 RESID 29 (S): H 9.491 9.491 8.785 0.706 RESID 30 (S): N 119.100 119.100 114.963 4.137 RESID 30 (S): HA 4.476 4.476 4.326 0.150 RESID 30 (S): C 175.104 175.104 175.190 -0.086 RESID 30 (S): CA 60.661 60.661 59.411 1.250 RESID 30 (S): CB 63.174 63.174 63.291 -0.117 RESID 30 (S): H 7.878 7.878 7.544 0.334 RESID 31 (L): N 121.415 121.415 119.721 1.694 RESID 31 (L): HA 4.258 4.258 4.452 -0.194 RESID 31 (L): C 175.710 175.710 176.454 -0.744 RESID 31 (L): CA 53.804 53.804 54.057 -0.253 RESID 31 (L): CB 41.285 41.285 43.131 -1.846 RESID 31 (L): H 8.026 8.026 7.590 0.436 RESID 32 (R): N 119.061 119.061 119.714 -0.653 RESID 32 (R): HA 4.411 4.411 4.077 0.335 RESID 32 (R): C 177.585 177.585 177.071 0.514 RESID 32 (R): CA 57.590 57.590 57.289 0.300 RESID 32 (R): CB 29.497 29.497 30.714 -1.217 RESID 32 (R): H 6.788 6.788 7.350 -0.562 RESID 33 (G): N 114.033 114.033 110.400 3.633 RESID 33 (G): C 173.456 173.456 173.973 -0.517 RESID 33 (G): CA 44.684 44.684 45.000 -0.316 RESID 33 (G): H 9.120 9.120 8.355 0.765 RESID 34 (K): N 120.270 120.270 119.144 1.126 RESID 34 (K): HA 4.606 4.606 4.636 -0.030 RESID 34 (K): C 175.350 175.350 175.748 -0.398 RESID 34 (K): CA 54.786 54.786 54.297 0.489 RESID 34 (K): CB 34.125 34.125 35.509 -1.384 RESID 34 (K): H 8.146 8.146 7.308 0.838 RESID 35 (V): N 122.059 122.059 123.931 -1.872 RESID 35 (V): HA 4.020 4.020 4.184 -0.164 RESID 35 (V): C 174.699 174.699 173.790 0.909 RESID 35 (V): CA 63.108 63.108 61.834 1.274 RESID 35 (V): CB 33.022 33.022 32.555 0.467 RESID 35 (V): H 8.757 8.757 8.830 -0.073 RESID 36 (V): N 125.815 125.815 129.677 -3.862 RESID 36 (V): HA 4.856 4.856 4.614 0.242 RESID 36 (V): C 174.622 174.622 174.331 0.291 RESID 36 (V): CA 60.078 60.078 60.114 -0.036 RESID 36 (V): CB 35.605 35.605 33.445 2.160 RESID 36 (V): H 8.485 8.485 8.300 0.185 RESID 37 (M): N 126.478 126.478 128.139 -1.661 RESID 37 (M): HA 5.383 5.383 4.939 0.444 RESID 37 (M): C 173.473 173.473 173.756 -0.283 RESID 37 (M): CA 53.661 53.661 54.441 -0.781 RESID 37 (M): CB 35.948 35.948 34.395 1.553 RESID 37 (M): H 8.694 8.694 8.913 -0.219 RESID 38 (L): N 124.275 124.275 128.539 -4.264 RESID 38 (L): HA 5.100 5.100 5.079 0.021 RESID 38 (L): C 175.828 175.828 175.665 0.163 RESID 38 (L): CA 52.144 52.144 52.941 -0.797 RESID 38 (L): CB 42.898 42.898 42.188 0.710 RESID 38 (L): H 9.181 9.181 9.233 -0.052 RESID 39 (Q): N 124.390 124.390 121.975 2.415 RESID 39 (Q): HA 5.369 5.369 4.868 0.501 RESID 39 (Q): C 175.696 175.696 174.725 0.971 RESID 39 (Q): CA 54.025 54.025 54.251 -0.226 RESID 39 (Q): CB 28.735 28.735 29.960 -1.225 RESID 39 (Q): H 8.325 8.325 8.143 0.182 RESID 40 (F): N 128.800 128.800 125.447 3.353 RESID 40 (F): HA 5.182 5.182 5.782 -0.600 RESID 40 (F): C 175.432 175.432 175.814 -0.382 RESID 40 (F): CA 59.370 59.370 57.152 2.218 RESID 40 (F): CB 39.256 39.256 40.894 -1.638 RESID 40 (F): H 8.899 8.899 9.489 -0.590 RESID 41 (T): N 117.616 117.616 115.731 1.885 RESID 41 (T): HA 5.274 5.274 4.625 0.649 RESID 41 (T): C 170.795 170.795 171.719 -0.924 RESID 41 (T): CA 59.448 59.448 59.933 -0.485 RESID 41 (T): CB 70.892 70.892 70.567 0.325 RESID 41 (T): H 8.589 8.589 8.894 -0.305 RESID 42 (A): N 122.005 122.005 120.545 1.460 RESID 42 (A): HA 4.162 4.162 4.783 -0.621 RESID 42 (A): C 177.618 177.618 176.337 1.281 RESID 42 (A): CA 52.454 52.454 50.724 1.730 RESID 42 (A): CB 20.704 20.704 21.335 -0.631 RESID 42 (A): H 7.201 7.201 7.805 -0.604 RESID 43 (S): N 117.426 117.426 115.017 2.409 RESID 43 (S): HA 1.542 1.542 2.774 -1.232 RESID 43 (S): C 174.845 174.845 173.855 0.990 RESID 43 (S): CA 60.202 60.202 59.636 0.565 RESID 43 (S): CB 63.040 63.040 63.158 -0.118 RESID 43 (S): H 9.472 9.472 8.320 1.152 RESID 44 (W): N 116.512 116.512 115.440 1.072 RESID 44 (W): HA 4.495 4.495 4.732 -0.237 RESID 44 (W): C 176.297 176.297 174.866 1.431 RESID 44 (W): CA 53.405 53.405 54.702 -1.297 RESID 44 (W): CB 29.450 29.450 28.595 0.855 RESID 44 (W): H 6.345 6.345 6.851 -0.506 RESID 45 (C): N 125.015 125.015 122.845 2.170 RESID 45 (C): HA 4.501 4.501 4.568 -0.067 RESID 45 (C): C 176.409 176.409 176.191 0.218 RESID 45 (C): CA 58.904 58.904 59.145 -0.241 RESID 45 (C): CB 28.203 28.203 26.612 1.591 RESID 45 (C): H 6.982 6.982 7.444 -0.462 RESID 46 (G): CA 47.225 47.225 46.615 0.610 RESID 47 (V): HA 3.804 3.804 3.742 0.062 RESID 47 (V): CA 66.661 66.661 65.460 1.201 RESID 47 (V): CB 31.506 31.506 31.671 -0.165 RESID 48 (C): HA 3.875 3.875 4.536 -0.661 RESID 48 (C): C 177.961 177.961 176.303 1.658 RESID 48 (C): CA 65.053 65.053 60.462 4.591 RESID 48 (C): CB 28.741 28.741 25.931 2.810 RESID 49 (R): N 115.039 115.039 117.463 -2.424 RESID 49 (R): HA 3.898 3.898 4.052 -0.154 RESID 49 (R): C 177.871 177.871 176.959 0.912 RESID 49 (R): CA 59.837 59.837 58.271 1.566 RESID 49 (R): CB 30.585 30.585 29.546 1.039 RESID 49 (R): H 7.658 7.658 7.424 0.234 RESID 50 (K): N 117.909 117.909 117.779 0.130 RESID 50 (K): HA 4.098 4.098 4.162 -0.064 RESID 50 (K): C 177.723 177.723 177.844 -0.121 RESID 50 (K): CA 58.198 58.198 58.088 0.110 RESID 50 (K): CB 32.803 32.803 32.791 0.012 RESID 50 (K): H 7.385 7.385 7.670 -0.285 RESID 51 (E): N 117.196 117.196 120.302 -3.106 RESID 51 (E): HA 3.453 3.453 3.365 0.088 RESID 51 (E): C 179.194 179.194 178.823 0.371 RESID 51 (E): CA 57.754 57.754 58.807 -1.053 RESID 51 (E): CB 29.825 29.825 29.099 0.726 RESID 51 (E): H 7.764 7.764 7.312 0.452 RESID 52 (M): N 118.785 118.785 120.323 -1.538 RESID 52 (M): HA 3.979 3.979 4.554 -0.575 RESID 52 (M): C 174.346 174.346 175.749 -1.403 RESID 52 (M): CA 62.384 62.384 61.580 0.804 RESID 52 (M): CB 32.805 32.805 30.885 1.920 RESID 52 (M): H 8.100 8.100 8.565 -0.465 RESID 53 (P): HA 4.299 4.299 4.307 -0.008 RESID 53 (P): C 179.242 179.242 179.473 -0.231 RESID 53 (P): CA 65.708 65.708 66.265 -0.557 RESID 53 (P): CB 31.570 31.570 31.447 0.123 RESID 54 (F): N 116.067 116.067 117.846 -1.779 RESID 54 (F): HA 4.372 4.372 4.328 0.044 RESID 54 (F): C 178.283 178.283 178.433 -0.150 RESID 54 (F): CA 61.249 61.249 62.718 -1.469 RESID 54 (F): CB 38.366 38.366 38.843 -0.477 RESID 54 (F): H 7.251 7.251 7.754 -0.503 RESID 55 (I): N 122.051 122.051 120.370 1.681 RESID 55 (I): HA 3.746 3.746 3.818 -0.072 RESID 55 (I): C 179.005 179.005 178.143 0.862 RESID 55 (I): CA 66.678 66.678 66.263 0.415 RESID 55 (I): CB 37.449 37.449 37.853 -0.404 RESID 55 (I): H 7.935 7.935 9.213 -1.278 RESID 56 (E): N 120.941 120.941 120.678 0.263 RESID 56 (E): HA 4.578 4.578 4.242 0.336 RESID 56 (E): C 177.034 177.034 178.416 -1.382 RESID 56 (E): CA 59.607 59.607 60.144 -0.537 RESID 56 (E): CB 29.640 29.640 29.345 0.295 RESID 56 (E): H 8.657 8.657 8.782 -0.125 RESID 57 (K): N 114.712 114.712 118.119 -3.407 RESID 57 (K): HA 4.165 4.165 4.162 0.003 RESID 57 (K): C 177.831 177.831 178.843 -1.012 RESID 57 (K): CA 59.905 59.905 59.102 0.803 RESID 57 (K): CB 33.873 33.873 32.599 1.274 RESID 57 (K): H 7.719 7.719 7.959 -0.240 RESID 58 (D): N 114.953 114.953 115.589 -0.636 RESID 58 (D): HA 4.843 4.843 4.807 0.036 RESID 58 (D): C 176.515 176.515 178.011 -1.496 RESID 58 (D): CA 56.125 56.125 55.637 0.488 RESID 58 (D): CB 42.087 42.087 42.853 -0.766 RESID 58 (D): H 8.783 8.783 8.487 0.296 RESID 59 (I): N 115.807 115.807 121.232 -5.425 RESID 59 (I): HA 4.268 4.268 4.178 0.090 RESID 59 (I): C 176.369 176.369 176.676 -0.307 RESID 59 (I): CA 63.757 63.757 63.704 0.053 RESID 59 (I): CB 40.396 40.396 39.274 1.122 RESID 59 (I): H 7.455 7.455 8.173 -0.718 RESID 60 (W): N 120.937 120.937 121.984 -1.047 RESID 60 (W): HA 4.727 4.727 4.310 0.417 RESID 60 (W): C 177.428 177.428 178.403 -0.975 RESID 60 (W): CA 60.644 60.644 60.794 -0.150 RESID 60 (W): CB 30.907 30.907 30.556 0.351 RESID 60 (W): H 9.012 9.012 8.665 0.347 RESID 61 (L): N 113.624 113.624 118.983 -5.359 RESID 61 (L): HA 3.572 3.572 3.700 -0.128 RESID 61 (L): C 179.473 179.473 178.624 0.849 RESID 61 (L): CA 57.569 57.569 57.742 -0.173 RESID 61 (L): CB 41.040 41.040 41.227 -0.187 RESID 61 (L): H 9.210 9.210 8.494 0.716 RESID 62 (K): N 112.991 112.991 114.429 -1.438 RESID 62 (K): HA 3.889 3.889 3.877 0.012 RESID 62 (K): C 178.111 178.111 177.173 0.938 RESID 62 (K): CA 56.667 56.667 58.178 -1.511 RESID 62 (K): CB 31.651 31.651 31.820 -0.169 RESID 62 (K): H 6.216 6.216 8.232 -2.016 RESID 63 (H): N 114.656 114.656 113.631 1.025 RESID 63 (H): HA 4.943 4.943 4.556 0.387 RESID 63 (H): C 177.057 177.057 174.759 2.298 RESID 63 (H): CA 56.133 56.133 56.300 -0.167 RESID 63 (H): CB 33.235 33.235 32.621 0.614 RESID 63 (H): H 7.067 7.067 7.465 -0.398 RESID 64 (K): N 119.155 119.155 117.868 1.287 RESID 64 (K): HA 3.513 3.513 2.776 0.737 RESID 64 (K): C 177.074 177.074 177.391 -0.317 RESID 64 (K): CA 59.166 59.166 58.975 0.191 RESID 64 (K): CB 28.740 28.740 30.371 -1.631 RESID 64 (K): H 8.114 8.114 8.175 -0.061 RESID 65 (D): N 117.882 117.882 118.706 -0.824 RESID 65 (D): HA 4.714 4.714 4.422 0.292 RESID 65 (D): C 175.195 175.195 178.499 -3.304 RESID 65 (D): CA 54.204 54.204 55.744 -1.540 RESID 65 (D): CB 40.564 40.564 41.120 -0.556 RESID 65 (D): H 7.963 7.963 8.115 -0.152 RESID 66 (N): N 122.091 122.091 117.796 4.295 RESID 66 (N): HA 4.659 4.659 4.193 0.466 RESID 66 (N): C 176.046 176.046 174.799 1.247 RESID 66 (N): CA 52.799 52.799 55.711 -2.912 RESID 66 (N): CB 39.054 39.054 37.656 1.398 RESID 66 (N): H 8.184 8.184 8.470 -0.286 RESID 67 (A): N 128.893 128.893 120.785 8.108 RESID 67 (A): HA 4.295 4.295 4.332 -0.037 RESID 67 (A): C 177.886 177.886 175.553 2.333 RESID 67 (A): CA 54.049 54.049 53.204 0.845 RESID 67 (A): CB 18.549 18.549 19.759 -1.210 RESID 67 (A): H 8.806 8.806 8.528 0.278 RESID 68 (D): N 116.612 116.612 116.984 -0.372 RESID 68 (D): HA 4.823 4.823 4.782 0.041 RESID 68 (D): C 173.310 173.310 174.835 -1.525 RESID 68 (D): CA 54.202 54.202 53.337 0.865 RESID 68 (D): CB 40.892 40.892 41.058 -0.166 RESID 68 (D): H 8.759 8.759 8.085 0.674 RESID 69 (F): N 119.640 119.640 122.579 -2.939 RESID 69 (F): HA 5.741 5.741 5.293 0.448 RESID 69 (F): C 173.860 173.860 173.304 0.556 RESID 69 (F): CA 56.192 56.192 56.593 -0.401 RESID 69 (F): CB 43.496 43.496 42.484 1.012 RESID 69 (F): H 7.912 7.912 7.933 -0.021 RESID 70 (A): N 130.226 130.226 128.012 2.214 RESID 70 (A): HA 4.321 4.321 4.586 -0.265 RESID 70 (A): C 171.945 171.945 174.317 -2.372 RESID 70 (A): CA 51.573 51.573 51.228 0.345 RESID 70 (A): CB 23.273 23.273 21.945 1.328 RESID 70 (A): H 8.298 8.298 8.462 -0.164 RESID 71 (L): N 122.090 122.090 125.589 -3.499 RESID 71 (L): HA 5.120 5.120 5.147 -0.027 RESID 71 (L): C 174.836 174.836 175.032 -0.196 RESID 71 (L): CA 53.348 53.348 53.954 -0.606 RESID 71 (L): CB 46.617 46.617 45.092 1.525 RESID 71 (L): H 7.217 7.217 8.519 -1.302 RESID 72 (I): N 123.189 123.189 125.205 -2.016 RESID 72 (I): HA 4.336 4.336 4.793 -0.457 RESID 72 (I): C 175.377 175.377 174.858 0.519 RESID 72 (I): CA 60.236 60.236 59.685 0.551 RESID 72 (I): CB 42.355 42.355 41.893 0.462 RESID 72 (I): H 8.211 8.211 8.605 -0.394 RESID 73 (G): N 114.189 114.189 114.593 -0.404 RESID 73 (G): C 172.626 172.626 173.256 -0.630 RESID 73 (G): CA 44.213 44.213 43.909 0.304 RESID 73 (G): H 9.202 9.202 8.579 0.623 RESID 74 (I): N 126.577 126.577 127.558 -0.981 RESID 74 (I): HA 3.873 3.873 4.941 -1.068 RESID 74 (I): C 174.792 174.792 174.725 0.067 RESID 74 (I): CA 61.660 61.660 60.338 1.322 RESID 74 (I): CB 37.394 37.394 39.359 -1.965 RESID 74 (I): H 9.279 9.279 9.086 0.193 RESID 75 (D): N 129.040 129.040 127.923 1.117 RESID 75 (D): HA 5.213 5.213 5.246 -0.033 RESID 75 (D): C 175.696 175.696 176.930 -1.234 RESID 75 (D): CA 52.425 52.425 53.378 -0.953 RESID 75 (D): CB 41.673 41.673 43.643 -1.970 RESID 75 (D): H 8.592 8.592 8.727 -0.135 RESID 76 (R): N 128.762 128.762 125.665 3.097 RESID 76 (R): HA 4.346 4.346 4.020 0.326 RESID 76 (R): C 174.562 174.562 175.565 -1.003 RESID 76 (R): CA 58.885 58.885 58.745 0.140 RESID 76 (R): CB 32.732 32.732 30.822 1.910 RESID 76 (R): H 8.842 8.842 8.763 0.079 RESID 77 (D): N 128.451 128.451 112.012 16.439 RESID 77 (D): HA 4.473 4.473 4.794 -0.321 RESID 77 (D): C 173.969 173.969 176.372 -2.403 RESID 77 (D): CA 56.139 56.139 54.239 1.901 RESID 77 (D): CB 42.541 42.541 42.995 -0.454 RESID 77 (D): H 8.256 8.256 8.613 -0.357 RESID 78 (E): N 114.796 114.796 122.190 -7.394 RESID 78 (E): HA 5.060 5.060 4.669 0.391 RESID 78 (E): C 174.225 174.225 174.941 -0.716 RESID 78 (E): CA 54.220 54.220 54.983 -0.763 RESID 78 (E): CB 32.842 32.842 30.068 2.774 RESID 78 (E): H 8.010 8.010 8.899 -0.889 RESID 79 (P): HA 4.579 4.579 4.509 0.070 RESID 79 (P): C 177.508 177.508 178.013 -0.505 RESID 79 (P): CA 62.067 62.067 62.440 -0.372 RESID 79 (P): CB 33.096 33.096 32.538 0.558 RESID 80 (L): N 122.209 122.209 120.757 1.452 RESID 80 (L): HA 3.927 3.927 3.915 0.012 RESID 80 (L): C 177.847 177.847 178.756 -0.909 RESID 80 (L): CA 59.188 59.188 59.637 -0.449 RESID 80 (L): CB 42.001 42.001 41.004 0.997 RESID 80 (L): H 8.943 8.943 8.437 0.506 RESID 81 (E): N 115.361 115.361 117.413 -2.052 RESID 81 (E): HA 3.999 3.999 4.047 -0.048 RESID 81 (E): C 180.044 180.044 178.508 1.536 RESID 81 (E): CA 60.552 60.552 59.249 1.302 RESID 81 (E): CB 28.723 28.723 28.475 0.248 RESID 81 (E): H 9.534 9.534 8.972 0.562 RESID 82 (K): N 118.582 118.582 119.582 -1.000 RESID 82 (K): HA 4.183 4.183 4.084 0.099 RESID 82 (K): C 179.226 179.226 178.527 0.699 RESID 82 (K): CA 58.248 58.248 58.440 -0.192 RESID 82 (K): CB 32.912 32.912 31.507 1.405 RESID 82 (K): H 7.332 7.332 7.846 -0.514 RESID 83 (V): N 122.971 122.971 121.086 1.885 RESID 83 (V): HA 3.554 3.554 3.816 -0.262 RESID 83 (V): C 178.331 178.331 178.614 -0.283 RESID 83 (V): CA 67.063 67.063 66.256 0.807 RESID 83 (V): CB 31.497 31.497 31.065 0.432 RESID 83 (V): H 7.743 7.743 8.150 -0.407 RESID 84 (L): N 119.209 119.209 118.308 0.901 RESID 84 (L): HA 4.030 4.030 4.148 -0.118 RESID 84 (L): C 180.647 180.647 178.436 2.211 RESID 84 (L): CA 57.975 57.975 56.811 1.164 RESID 84 (L): CB 42.010 42.010 39.700 2.310 RESID 84 (L): H 8.706 8.706 8.801 -0.095 RESID 85 (A): N 120.801 120.801 123.578 -2.777 RESID 85 (A): HA 4.198 4.198 4.327 -0.129 RESID 85 (A): C 180.253 180.253 179.587 0.666 RESID 85 (A): CA 54.947 54.947 54.507 0.440 RESID 85 (A): CB 17.973 17.973 18.760 -0.787 RESID 85 (A): H 7.440 7.440 7.733 -0.293 RESID 86 (F): N 123.035 123.035 120.930 2.105 RESID 86 (F): HA 4.905 4.905 4.041 0.864 RESID 86 (F): C 179.015 179.015 176.890 2.125 RESID 86 (F): CA 56.648 56.648 61.245 -4.597 RESID 86 (F): CB 39.249 39.249 39.443 -0.194 RESID 86 (F): H 8.040 8.040 8.731 -0.691 RESID 87 (A): N 123.932 123.932 120.627 3.305 RESID 87 (A): HA 3.480 3.480 3.853 -0.373 RESID 87 (A): C 179.800 179.800 179.420 0.380 RESID 87 (A): CA 55.183 55.183 55.304 -0.121 RESID 87 (A): CB 17.602 17.602 18.352 -0.750 RESID 87 (A): H 8.453 8.453 8.116 0.337 RESID 88 (K): N 116.535 116.535 116.615 -0.080 RESID 88 (K): HA 4.030 4.030 4.007 0.023 RESID 88 (K): C 179.562 179.562 176.857 2.705 RESID 88 (K): CA 59.063 59.063 58.199 0.864 RESID 88 (K): CB 32.466 32.466 31.817 0.649 RESID 88 (K): H 7.664 7.664 8.477 -0.813 RESID 89 (S): N 113.619 113.619 114.230 -0.611 RESID 89 (S): HA 4.271 4.271 4.370 -0.099 RESID 89 (S): C 177.004 177.004 174.262 2.742 RESID 89 (S): CA 61.139 61.139 60.179 0.960 RESID 89 (S): CB 63.327 63.327 63.127 0.200 RESID 89 (S): H 8.417 8.417 7.386 1.031 RESID 90 (T): N 109.601 109.601 107.685 1.916 RESID 90 (T): HA 4.287 4.287 4.514 -0.227 RESID 90 (T): C 176.074 176.074 175.019 1.055 RESID 90 (T): CA 62.926 62.926 61.010 1.916 RESID 90 (T): CB 70.563 70.563 69.923 0.640 RESID 90 (T): H 7.710 7.710 7.642 0.068 RESID 91 (G): N 110.243 110.243 111.274 -1.031 RESID 91 (G): C 174.815 174.815 173.818 0.997 RESID 91 (G): CA 46.042 46.042 45.456 0.586 RESID 91 (G): H 7.609 7.609 7.477 0.132 RESID 92 (V): N 112.099 112.099 122.486 -10.387 RESID 92 (V): HA 4.309 4.309 3.427 0.882 RESID 92 (V): C 178.372 178.372 176.286 2.086 RESID 92 (V): CA 60.696 60.696 62.952 -2.256 RESID 92 (V): CB 32.337 32.337 30.257 2.080 RESID 92 (V): H 7.046 7.046 7.739 -0.693 RESID 93 (T): N 114.289 114.289 116.743 -2.454 RESID 93 (T): HA 4.457 4.457 4.314 0.143 RESID 93 (T): C 175.115 175.115 174.466 0.649 RESID 93 (T): CA 61.280 61.280 61.937 -0.657 RESID 93 (T): CB 70.314 70.314 70.146 0.168 RESID 93 (T): H 10.844 10.844 8.686 2.158 RESID 94 (Y): N 122.050 122.050 121.273 0.777 RESID 94 (Y): HA 3.740 3.740 4.102 -0.362 RESID 94 (Y): C 171.563 171.563 173.521 -1.958 RESID 94 (Y): CA 53.080 53.080 52.974 0.106 RESID 94 (Y): CB 34.195 34.195 36.477 -2.282 RESID 94 (Y): H 6.391 6.391 6.784 -0.393 RESID 95 (P): HA 4.105 4.105 4.295 -0.190 RESID 95 (P): C 175.152 175.152 175.537 -0.385 RESID 95 (P): CA 63.799 63.799 62.900 0.899 RESID 95 (P): CB 32.919 32.919 32.311 0.608 RESID 96 (L): N 122.325 122.325 123.007 -0.682 RESID 96 (L): HA 5.143 5.143 5.050 0.093 RESID 96 (L): C 176.072 176.072 176.560 -0.488 RESID 96 (L): CA 52.794 52.794 53.600 -0.806 RESID 96 (L): CB 45.567 45.567 45.237 0.330 RESID 96 (L): H 8.256 8.256 8.443 -0.187 RESID 97 (G): N 107.295 107.295 108.618 -1.323 RESID 97 (G): C 171.546 171.546 172.490 -0.944 RESID 97 (G): CA 44.069 44.069 43.508 0.562 RESID 97 (G): H 9.177 9.177 9.000 0.177 RESID 98 (L): N 118.550 118.550 119.533 -0.983 RESID 98 (L): HA 4.872 4.872 4.778 0.094 RESID 98 (L): C 176.132 176.132 174.514 1.618 RESID 98 (L): CA 54.460 54.460 53.844 0.616 RESID 98 (L): CB 43.567 43.567 43.368 0.199 RESID 98 (L): H 8.106 8.106 8.171 -0.065 RESID 99 (D): N 118.061 118.061 124.038 -5.977 RESID 99 (D): HA 5.403 5.403 5.079 0.324 RESID 99 (D): C 175.069 175.069 173.951 1.118 RESID 99 (D): CA 51.057 51.057 50.608 0.449 RESID 99 (D): CB 42.069 42.069 42.377 -0.308 RESID 99 (D): H 8.481 8.481 8.743 -0.262 RESID 100 (P): HA 4.564 4.564 4.415 0.149 RESID 100 (P): C 179.600 179.600 177.139 2.461 RESID 100 (P): CA 64.020 64.020 63.735 0.285 RESID 100 (P): CB 31.455 31.455 31.148 0.307 RESID 101 (G): N 114.780 114.780 111.797 2.983 RESID 101 (G): C 173.600 173.600 173.947 -0.347 RESID 101 (G): CA 46.175 46.175 44.780 1.395 RESID 101 (G): H 9.045 9.045 8.290 0.755 RESID 102 (A): N 117.089 117.089 121.931 -4.842 RESID 102 (A): HA 4.376 4.376 4.153 0.223 RESID 102 (A): C 175.955 175.955 176.900 -0.945 RESID 102 (A): CA 52.693 52.693 52.699 -0.006 RESID 102 (A): CB 18.256 18.256 17.189 1.067 RESID 102 (A): H 8.257 8.257 7.985 0.272 RESID 103 (D): N 118.691 118.691 119.091 -0.400 RESID 103 (D): HA 4.444 4.444 4.475 -0.031 RESID 103 (D): C 179.021 179.021 177.767 1.254 RESID 103 (D): CA 57.935 57.935 56.892 1.044 RESID 103 (D): CB 41.368 41.368 41.453 -0.085 RESID 103 (D): H 6.739 6.739 8.274 -1.535 RESID 104 (I): N 126.075 126.075 119.541 6.534 RESID 104 (I): HA 3.682 3.682 3.748 -0.066 RESID 104 (I): C 179.321 179.321 177.460 1.861 RESID 104 (I): CA 66.522 66.522 62.851 3.671 RESID 104 (I): CB 36.754 36.754 37.041 -0.287 RESID 104 (I): H 11.476 11.476 8.214 3.262 RESID 105 (F): N 124.513 124.513 119.528 4.985 RESID 105 (F): HA 3.646 3.646 3.932 -0.286 RESID 105 (F): C 177.818 177.818 177.198 0.620 RESID 105 (F): CA 62.948 62.948 61.638 1.310 RESID 105 (F): CB 38.350 38.350 39.270 -0.920 RESID 105 (F): H 9.473 9.473 9.123 0.350 RESID 106 (A): N 115.835 115.835 119.856 -4.021 RESID 106 (A): HA 4.927 4.927 4.792 0.135 RESID 106 (A): C 179.271 179.271 177.972 1.299 RESID 106 (A): CA 52.672 52.672 53.075 -0.403 RESID 106 (A): CB 19.093 19.093 18.724 0.369 RESID 106 (A): H 8.418 8.418 7.560 0.858 RESID 107 (K): N 116.823 116.823 116.611 0.212 RESID 107 (K): HA 4.145 4.145 3.946 0.199 RESID 107 (K): C 176.006 176.006 176.774 -0.768 RESID 107 (K): CA 57.980 57.980 57.913 0.067 RESID 107 (K): CB 33.041 33.041 32.238 0.803 RESID 107 (K): H 8.106 8.106 7.580 0.526 RESID 108 (Y): N 114.793 114.793 114.725 0.068 RESID 108 (Y): HA 4.311 4.311 4.496 -0.185 RESID 108 (Y): C 176.010 176.010 174.056 1.954 RESID 108 (Y): CA 59.270 59.270 58.875 0.395 RESID 108 (Y): CB 40.965 40.965 40.968 -0.003 RESID 108 (Y): H 7.811 7.811 7.287 0.524 RESID 109 (A): N 125.709 125.709 118.093 7.616 RESID 109 (A): HA 4.760 4.760 4.635 0.125 RESID 109 (A): C 174.711 174.711 174.546 0.165 RESID 109 (A): CA 50.276 50.276 51.250 -0.974 RESID 109 (A): CB 21.924 21.924 20.256 1.668 RESID 109 (A): H 8.595 8.595 7.425 1.170 RESID 110 (L): N 117.834 117.834 119.331 -1.497 RESID 110 (L): HA 4.137 4.137 4.431 -0.294 RESID 110 (L): C 179.153 179.153 178.829 0.324 RESID 110 (L): CA 55.164 55.164 54.929 0.235 RESID 110 (L): CB 42.292 42.292 42.173 0.119 RESID 110 (L): H 7.814 7.814 8.207 -0.393 RESID 111 (R): N 119.787 119.787 123.058 -3.271 RESID 111 (R): HA 3.916 3.916 4.327 -0.411 RESID 111 (R): C 176.962 176.962 177.112 -0.150 RESID 111 (R): CA 60.538 60.538 59.772 0.766 RESID 111 (R): CB 30.424 30.424 29.998 0.426 RESID 111 (R): H 8.655 8.655 8.923 -0.268 RESID 112 (D): N 113.338 113.338 117.240 -3.902 RESID 112 (D): HA 4.662 4.662 4.724 -0.062 RESID 112 (D): C 176.387 176.387 175.936 0.451 RESID 112 (D): CA 52.833 52.833 54.526 -1.693 RESID 112 (D): CB 40.135 40.135 40.423 -0.288 RESID 112 (D): H 8.205 8.205 8.570 -0.365 RESID 113 (A): N 122.885 122.885 123.564 -0.679 RESID 113 (A): HA 4.347 4.347 4.459 -0.112 RESID 113 (A): C 177.740 177.740 176.528 1.212 RESID 113 (A): CA 51.983 51.983 51.102 0.881 RESID 113 (A): CB 20.558 20.558 17.286 3.272 RESID 113 (A): H 7.919 7.919 7.504 0.415 RESID 114 (G): CA 45.480 45.480 44.757 0.723 RESID 115 (I): N 122.165 122.165 124.233 -2.068 RESID 115 (I): HA 4.119 4.119 4.362 -0.243 RESID 115 (I): CA 60.788 60.788 62.447 -1.659 RESID 115 (I): CB 39.651 39.651 38.264 1.387 RESID 115 (I): H 8.253 8.253 8.447 -0.194 RESID 116 (T): N 110.198 110.198 118.767 -8.569 RESID 116 (T): HA 4.101 4.101 4.383 -0.282 RESID 116 (T): CA 62.947 62.947 63.934 -0.988 RESID 116 (T): CB 69.031 69.031 68.534 0.497 RESID 116 (T): H 7.033 7.033 7.934 -0.901 RESID 117 (R): N 130.624 130.624 125.642 4.982 RESID 117 (R): HA 4.997 4.997 4.981 0.016 RESID 117 (R): C 173.296 173.296 173.833 -0.537 RESID 117 (R): CA 56.468 56.468 55.155 1.313 RESID 117 (R): CB 31.949 31.949 33.672 -1.722 RESID 117 (R): H 8.250 8.250 8.460 -0.210 RESID 118 (N): N 118.226 118.226 121.722 -3.496 RESID 118 (N): HA 6.127 6.127 5.109 1.018 RESID 118 (N): C 173.805 173.805 173.988 -0.183 RESID 118 (N): CA 51.759 51.759 52.935 -1.176 RESID 118 (N): CB 41.892 41.892 41.382 0.510 RESID 118 (N): H 7.730 7.730 9.165 -1.435 RESID 119 (V): N 120.477 120.477 125.387 -4.910 RESID 119 (V): HA 4.766 4.766 4.666 0.100 RESID 119 (V): C 173.809 173.809 174.762 -0.953 RESID 119 (V): CA 60.808 60.808 61.557 -0.749 RESID 119 (V): CB 35.887 35.887 32.326 3.561 RESID 119 (V): H 9.269 9.269 9.173 0.096 RESID 120 (L): N 128.017 128.017 130.539 -2.522 RESID 120 (L): HA 5.350 5.350 4.735 0.615 RESID 120 (L): C 174.606 174.606 174.906 -0.300 RESID 120 (L): CA 53.563 53.563 54.088 -0.525 RESID 120 (L): CB 46.211 46.211 43.748 2.463 RESID 120 (L): H 8.829 8.829 8.107 0.722 RESID 121 (I): N 131.629 131.629 127.829 3.800 RESID 121 (I): HA 4.799 4.799 4.978 -0.179 RESID 121 (I): C 174.731 174.731 175.487 -0.756 RESID 121 (I): CA 60.450 60.450 59.909 0.541 RESID 121 (I): CB 41.651 41.651 39.696 1.955 RESID 121 (I): H 9.659 9.659 9.230 0.429 RESID 122 (D): N 124.197 124.197 126.544 -2.347 RESID 122 (D): HA 4.513 4.513 4.714 -0.201 RESID 122 (D): C 177.586 177.586 177.296 0.290 RESID 122 (D): CA 52.442 52.442 53.572 -1.130 RESID 122 (D): CB 41.476 41.476 42.887 -1.411 RESID 122 (D): H 9.128 9.128 8.986 0.142 RESID 123 (R): N 113.396 113.396 117.964 -4.568 RESID 123 (R): HA 4.186 4.186 4.301 -0.115 RESID 123 (R): C 178.717 178.717 177.003 1.714 RESID 123 (R): CA 58.243 58.243 58.227 0.016 RESID 123 (R): CB 30.783 30.783 29.406 1.377 RESID 123 (R): H 7.870 7.870 8.725 -0.855 RESID 124 (E): N 117.427 117.427 118.598 -1.171 RESID 124 (E): HA 4.310 4.310 4.144 0.166 RESID 124 (E): C 176.034 176.034 177.269 -1.235 RESID 124 (E): CA 56.164 56.164 57.123 -0.959 RESID 124 (E): CB 30.541 30.541 30.035 0.506 RESID 124 (E): H 8.155 8.155 8.674 -0.519 RESID 125 (G): N 105.681 105.681 106.250 -0.569 RESID 125 (G): C 174.204 174.204 173.510 0.694 RESID 125 (G): CA 45.160 45.160 44.705 0.455 RESID 125 (G): H 8.094 8.094 8.015 0.079 RESID 126 (K): N 122.326 122.326 121.374 0.952 RESID 126 (K): HA 4.647 4.647 5.141 -0.494 RESID 126 (K): C 176.390 176.390 175.850 0.540 RESID 126 (K): CA 55.393 55.393 55.153 0.240 RESID 126 (K): CB 33.569 33.569 34.704 -1.135 RESID 126 (K): H 8.502 8.502 8.792 -0.290 RESID 127 (I): N 121.946 121.946 123.855 -1.909 RESID 127 (I): HA 4.048 4.048 4.383 -0.335 RESID 127 (I): C 177.735 177.735 176.638 1.097 RESID 127 (I): CA 63.200 63.200 62.151 1.049 RESID 127 (I): CB 38.106 38.106 37.414 0.691 RESID 127 (I): H 8.739 8.739 9.030 -0.291 RESID 128 (V): N 122.026 122.026 122.581 -0.555 RESID 128 (V): HA 4.695 4.695 4.351 0.344 RESID 128 (V): C 175.968 175.968 175.299 0.669 RESID 128 (V): CA 61.535 61.535 61.650 -0.115 RESID 128 (V): CB 33.996 33.996 32.882 1.114 RESID 128 (V): H 9.397 9.397 9.021 0.376 RESID 129 (K): N 121.635 121.635 120.596 1.039 RESID 129 (K): HA 4.359 4.359 4.552 -0.193 RESID 129 (K): C 172.896 172.896 174.233 -1.337 RESID 129 (K): CA 57.322 57.322 55.107 2.215 RESID 129 (K): CB 36.802 36.802 34.479 2.323 RESID 129 (K): H 7.708 7.708 7.367 0.341 RESID 130 (L): N 126.219 126.219 127.983 -1.764 RESID 130 (L): HA 5.140 5.140 4.632 0.508 RESID 130 (L): C 176.956 176.956 176.548 0.408 RESID 130 (L): CA 53.572 53.572 53.594 -0.022 RESID 130 (L): CB 44.700 44.700 42.784 1.916 RESID 130 (L): H 8.301 8.301 8.585 -0.284 RESID 131 (T): N 113.484 113.484 115.317 -1.833 RESID 131 (T): HA 5.136 5.136 4.722 0.414 RESID 131 (T): C 175.492 175.492 174.052 1.440 RESID 131 (T): CA 61.033 61.033 59.905 1.128 RESID 131 (T): CB 70.922 70.922 71.423 -0.501 RESID 131 (T): H 9.298 9.298 7.924 1.374 RESID 132 (R): HA 5.150 5.150 4.692 0.458 RESID 132 (R): CA 55.585 55.585 54.680 0.905 RESID 132 (R): CB 33.035 33.035 30.143 2.892 RESID 133 (L): N 118.967 118.967 121.574 -2.607 RESID 133 (L): HA 4.302 4.302 3.953 0.349 RESID 133 (L): CA 56.200 56.200 55.692 0.508 RESID 133 (L): CB 41.616 41.616 41.334 0.282 RESID 133 (L): H 8.167 8.167 8.300 -0.133 RESID 134 (Y): N 124.816 124.816 122.181 2.635 RESID 134 (Y): HA 4.963 4.963 4.373 0.590 RESID 134 (Y): CA 57.154 57.154 58.337 -1.183 RESID 134 (Y): CB 38.948 38.948 37.543 1.405 RESID 134 (Y): H 7.805 7.805 8.593 -0.788 RESID 135 (N): HA 4.415 4.415 4.745 -0.330 RESID 135 (N): CA 51.995 51.995 51.805 0.190 RESID 135 (N): CB 40.521 40.521 41.180 -0.659 RESID 136 (E): HA 3.694 3.694 3.548 0.146 RESID 136 (E): C 178.797 178.797 177.861 0.936 RESID 136 (E): CA 61.052 61.052 60.708 0.344 RESID 136 (E): CB 29.353 29.353 29.508 -0.155 RESID 137 (E): N 120.717 120.717 118.668 2.049 RESID 137 (E): HA 4.176 4.176 3.996 0.180 RESID 137 (E): C 179.707 179.707 179.100 0.607 RESID 137 (E): CA 59.800 59.800 59.920 -0.120 RESID 137 (E): CB 29.284 29.284 28.630 0.654 RESID 137 (E): H 8.364 8.364 8.691 -0.327 RESID 138 (E): N 122.448 122.448 119.317 3.131 RESID 138 (E): HA 4.190 4.190 4.119 0.071 RESID 138 (E): C 179.927 179.927 178.955 0.972 RESID 138 (E): CA 59.129 59.129 59.105 0.024 RESID 138 (E): CB 30.064 30.064 29.086 0.978 RESID 138 (E): H 8.448 8.448 8.420 0.028 RESID 139 (F): N 122.454 122.454 120.600 1.854 RESID 139 (F): HA 4.171 4.171 4.128 0.043 RESID 139 (F): C 177.370 177.370 176.774 0.596 RESID 139 (F): CA 62.690 62.690 61.309 1.381 RESID 139 (F): CB 39.579 39.579 38.977 0.602 RESID 139 (F): H 8.895 8.895 8.771 0.124 RESID 140 (A): N 120.155 120.155 121.745 -1.590 RESID 140 (A): HA 4.100 4.100 3.949 0.151 RESID 140 (A): C 181.270 181.270 179.516 1.754 RESID 140 (A): CA 55.203 55.203 55.570 -0.367 RESID 140 (A): CB 17.716 17.716 17.899 -0.183 RESID 140 (A): H 8.240 8.240 8.849 -0.609 RESID 141 (S): N 114.095 114.095 115.069 -0.974 RESID 141 (S): HA 4.267 4.267 4.192 0.075 RESID 141 (S): C 176.895 176.895 176.429 0.466 RESID 141 (S): CA 61.291 61.291 62.167 -0.876 RESID 141 (S): CB 62.690 62.690 63.067 -0.377 RESID 141 (S): H 7.835 7.835 8.158 -0.323 RESID 142 (L): N 126.764 126.764 123.016 3.748 RESID 142 (L): HA 3.908 3.908 4.023 -0.115 RESID 142 (L): C 176.876 176.876 177.792 -0.916 RESID 142 (L): CA 58.757 58.757 57.991 0.766 RESID 142 (L): CB 41.653 41.653 41.543 0.110 RESID 142 (L): H 7.833 7.833 7.837 -0.004 RESID 143 (V): N 119.066 119.066 118.786 0.280 RESID 143 (V): HA 3.174 3.174 3.387 -0.213 RESID 143 (V): C 178.479 178.479 178.342 0.137 RESID 143 (V): CA 66.864 66.864 66.794 0.070 RESID 143 (V): CB 32.350 32.350 30.618 1.732 RESID 143 (V): H 8.010 8.010 8.315 -0.305 RESID 144 (Q): N 118.170 118.170 117.715 0.455 RESID 144 (Q): HA 4.028 4.028 3.858 0.170 RESID 144 (Q): C 178.335 178.335 178.440 -0.105 RESID 144 (Q): CA 59.591 59.591 59.331 0.260 RESID 144 (Q): CB 32.906 32.906 28.339 4.567 RESID 144 (Q): H 7.935 7.935 7.872 0.063 RESID 145 (Q): N 119.839 119.839 120.215 -0.376 RESID 145 (Q): HA 4.029 4.029 4.006 0.023 RESID 145 (Q): C 178.686 178.686 178.570 0.116 RESID 145 (Q): CA 59.270 59.270 59.046 0.224 RESID 145 (Q): CB 27.587 27.587 28.596 -1.009 RESID 145 (Q): H 7.986 7.986 8.063 -0.077 RESID 146 (I): N 119.900 119.900 120.449 -0.549 RESID 146 (I): HA 3.345 3.345 3.557 -0.212 RESID 146 (I): C 177.393 177.393 178.011 -0.618 RESID 146 (I): CA 66.902 66.902 65.419 1.483 RESID 146 (I): CB 38.281 38.281 37.619 0.662 RESID 146 (I): H 8.171 8.171 8.538 -0.367 RESID 147 (N): N 116.163 116.163 117.770 -1.607 RESID 147 (N): HA 4.196 4.196 4.375 -0.179 RESID 147 (N): C 179.035 179.035 177.289 1.746 RESID 147 (N): CA 56.348 56.348 56.119 0.229 RESID 147 (N): CB 38.062 38.062 38.543 -0.481 RESID 147 (N): H 7.896 7.896 8.247 -0.351 RESID 148 (E): N 118.645 118.645 118.636 0.009 RESID 148 (E): HA 3.970 3.970 4.281 -0.311 RESID 148 (E): C 179.964 179.964 178.604 1.360 RESID 148 (E): CA 59.340 59.340 57.734 1.606 RESID 148 (E): CB 29.572 29.572 29.773 -0.201 RESID 148 (E): H 8.311 8.311 7.995 0.316 RESID 149 (M): N 119.218 119.218 118.951 0.267 RESID 149 (M): HA 4.140 4.140 4.241 -0.101 RESID 149 (M): C 179.419 179.419 177.810 1.609 RESID 149 (M): CA 59.040 59.040 57.902 1.138 RESID 149 (M): CB 35.293 35.293 32.342 2.951 RESID 149 (M): H 8.527 8.527 8.034 0.493 RESID 150 (L): N 118.078 118.078 114.512 3.566 RESID 150 (L): HA 4.245 4.245 4.259 -0.014 RESID 150 (L): C 178.141 178.141 178.770 -0.629 RESID 150 (L): CA 55.824 55.824 55.730 0.094 RESID 150 (L): CB 41.533 41.533 41.189 0.344 RESID 150 (L): H 7.917 7.917 7.565 0.352 RESID 151 (K): N 120.096 120.096 118.041 2.055 RESID 151 (K): HA 4.181 4.181 4.340 -0.159 RESID 151 (K): C 177.029 177.029 177.104 -0.075 RESID 151 (K): CA 57.490 57.490 56.440 1.050 RESID 151 (K): CB 32.921 32.921 33.653 -0.732 RESID 151 (K): H 7.466 7.466 7.667 -0.201 RESID 152 (E): N 120.188 120.188 121.067 -0.879 RESID 152 (E): HA 4.264 4.264 4.279 -0.015 RESID 152 (E): C 177.259 177.259 176.560 0.699 RESID 152 (E): CA 57.070 57.070 56.765 0.305 RESID 152 (E): CB 30.385 30.385 30.260 0.125 RESID 152 (E): H 7.820 7.820 7.995 -0.175 RESID 153 (G): N 109.046 109.046 110.347 -1.301 RESID 153 (G): C 174.204 174.204 173.383 0.821 RESID 153 (G): CA 45.327 45.327 44.847 0.480 RESID 153 (G): H 8.278 8.278 8.395 -0.117 RESID 158 (H): HA 4.606 4.606 4.423 0.183 RESID 158 (H): C 174.423 174.423 174.947 -0.524 RESID 158 (H): CA 56.235 56.235 57.060 -0.825 RESID 158 (H): CB 31.028 31.028 30.141 0.887 N HA C CA CB H RESID 4 (G): ----- ----- 0.757 0.926 ----- ----- RESID 5 (Y): -2.958 0.049 2.816 2.836 -1.797 -0.001 RESID 6 (I): -2.227 0.204 0.319 -0.008 -0.473 0.539 RESID 7 (V): -7.411 0.321 -0.010 -1.068 -0.035 -0.846 RESID 8 (R): -3.505 -0.242 -0.379 -0.124 0.547 -0.309 RESID 9 (I): -2.249 -0.594 0.460 -0.661 0.081 -0.511 RESID 10 (G): -0.428 ----- -0.304 0.151 ----- -0.014 RESID 11 (E): -1.925 -0.163 0.484 -0.291 1.208 -0.140 RESID 12 (M): -0.699 -0.087 0.201 1.815 -1.220 0.129 RESID 13 (A): -0.061 -0.495 0.290 0.430 -0.549 -0.412 RESID 14 (P): ----- -0.170 0.040 0.663 0.999 ----- RESID 15 (D): 1.908 0.183 0.423 -0.780 -0.611 -0.057 RESID 16 (F): -0.801 0.016 -0.266 0.437 -0.430 0.443 RESID 17 (T): -0.752 -0.008 -0.883 0.522 1.149 0.047 RESID 18 (I): 0.735 0.410 -1.699 -0.195 2.397 0.411 RESID 19 (T): 0.611 0.204 -0.238 -0.450 0.208 0.314 RESID 20 (L): -0.416 0.295 1.386 0.010 -0.580 0.344 RESID 21 (T): -3.565 -0.168 -0.305 -0.514 -0.118 0.111 RESID 22 (D): -0.806 -0.019 0.673 -0.392 -0.107 -0.424 RESID 23 (G): 0.230 ----- 0.323 0.190 ----- 0.499 RESID 24 (K): -1.114 0.098 -0.825 1.335 1.534 -0.217 RESID 25 (Q): -5.534 0.496 0.939 -0.720 2.277 -0.188 RESID 26 (V): 2.153 -0.164 -0.037 1.817 1.064 0.031 RESID 27 (T): 2.745 0.436 0.684 -0.315 -0.006 0.031 RESID 28 (L): 5.845 -0.103 1.746 1.351 -2.399 -0.255 RESID 29 (S): 2.267 -0.166 2.711 -0.082 -1.712 0.706 RESID 30 (S): 4.137 0.150 -0.086 1.250 -0.117 0.334 RESID 31 (L): 1.694 -0.194 -0.744 -0.253 -1.846 0.436 RESID 32 (R): -0.653 0.335 0.514 0.300 -1.217 -0.562 RESID 33 (G): 3.633 ----- -0.517 -0.316 ----- 0.765 RESID 34 (K): 1.126 -0.030 -0.398 0.489 -1.384 0.838 RESID 35 (V): -1.872 -0.164 0.909 1.274 0.467 -0.073 RESID 36 (V): -3.862 0.242 0.291 -0.036 2.160 0.185 RESID 37 (M): -1.661 0.444 -0.283 -0.781 1.553 -0.219 RESID 38 (L): -4.264 0.021 0.163 -0.797 0.710 -0.052 RESID 39 (Q): 2.415 0.501 0.971 -0.226 -1.225 0.182 RESID 40 (F): 3.353 -0.600 -0.382 2.218 -1.638 -0.590 RESID 41 (T): 1.885 0.649 -0.924 -0.485 0.325 -0.305 RESID 42 (A): 1.460 -0.621 1.281 1.730 -0.631 -0.604 RESID 43 (S): 2.409 -1.232 0.990 0.565 -0.118 1.152 RESID 44 (W): 1.072 -0.237 1.431 -1.297 0.855 -0.506 RESID 45 (C): 2.170 -0.067 0.218 -0.241 1.591 -0.462 RESID 46 (G): ----- ----- ----- 0.610 ----- ----- RESID 47 (V): ----- 0.062 ----- 1.201 -0.165 ----- RESID 48 (C): ----- -0.661 1.658 4.591 2.810 ----- RESID 49 (R): -2.424 -0.154 0.912 1.566 1.039 0.234 RESID 50 (K): 0.130 -0.064 -0.121 0.110 0.012 -0.285 RESID 51 (E): -3.106 0.088 0.371 -1.053 0.726 0.452 RESID 52 (M): -1.538 -0.575 -1.403 0.804 1.920 -0.465 RESID 53 (P): ----- -0.008 -0.231 -0.557 0.123 ----- RESID 54 (F): -1.779 0.044 -0.150 -1.469 -0.477 -0.503 RESID 55 (I): 1.681 -0.072 0.862 0.415 -0.404 -1.278 RESID 56 (E): 0.263 0.336 -1.382 -0.537 0.295 -0.125 RESID 57 (K): -3.407 0.003 -1.012 0.803 1.274 -0.240 RESID 58 (D): -0.636 0.036 -1.496 0.488 -0.766 0.296 RESID 59 (I): -5.425 0.090 -0.307 0.053 1.122 -0.718 RESID 60 (W): -1.047 0.417 -0.975 -0.150 0.351 0.347 RESID 61 (L): -5.359 -0.128 0.849 -0.173 -0.187 0.716 RESID 62 (K): -1.438 0.012 0.938 -1.511 -0.169 -2.016 RESID 63 (H): 1.025 0.387 2.298 -0.167 0.614 -0.398 RESID 64 (K): 1.287 0.737 -0.317 0.191 -1.631 -0.061 RESID 65 (D): -0.824 0.292 -3.304 -1.540 -0.556 -0.152 RESID 66 (N): 4.295 0.466 1.247 -2.912 1.398 -0.286 RESID 67 (A): 8.108 -0.037 2.333 0.845 -1.210 0.278 RESID 68 (D): -0.372 0.041 -1.525 0.865 -0.166 0.674 RESID 69 (F): -2.939 0.448 0.556 -0.401 1.012 -0.021 RESID 70 (A): 2.214 -0.265 -2.372 0.345 1.328 -0.164 RESID 71 (L): -3.499 -0.027 -0.196 -0.606 1.525 -1.302 RESID 72 (I): -2.016 -0.457 0.519 0.551 0.462 -0.394 RESID 73 (G): -0.404 ----- -0.630 0.304 ----- 0.623 RESID 74 (I): -0.981 -1.068 0.067 1.322 -1.965 0.193 RESID 75 (D): 1.117 -0.033 -1.234 -0.953 -1.970 -0.135 RESID 76 (R): 3.097 0.326 -1.003 0.140 1.910 0.079 RESID 77 (D): 16.439 -0.321 -2.403 1.901 -0.454 -0.357 RESID 78 (E): -7.394 0.391 -0.716 -0.763 2.774 -0.889 RESID 79 (P): ----- 0.070 -0.505 -0.372 0.558 ----- RESID 80 (L): 1.452 0.012 -0.909 -0.449 0.997 0.506 RESID 81 (E): -2.052 -0.048 1.536 1.302 0.248 0.562 RESID 82 (K): -1.000 0.099 0.699 -0.192 1.405 -0.514 RESID 83 (V): 1.885 -0.262 -0.283 0.807 0.432 -0.407 RESID 84 (L): 0.901 -0.118 2.211 1.164 2.310 -0.095 RESID 85 (A): -2.777 -0.129 0.666 0.440 -0.787 -0.293 RESID 86 (F): 2.105 0.864 2.125 -4.597 -0.194 -0.691 RESID 87 (A): 3.305 -0.373 0.380 -0.121 -0.750 0.337 RESID 88 (K): -0.080 0.023 2.705 0.864 0.649 -0.813 RESID 89 (S): -0.611 -0.099 2.742 0.960 0.200 1.031 RESID 90 (T): 1.916 -0.227 1.055 1.916 0.640 0.068 RESID 91 (G): -1.031 ----- 0.997 0.586 ----- 0.132 RESID 92 (V): -10.387 0.882 2.086 -2.256 2.080 -0.693 RESID 93 (T): -2.454 0.143 0.649 -0.657 0.168 2.158 RESID 94 (Y): 0.777 -0.362 -1.958 0.106 -2.282 -0.393 RESID 95 (P): ----- -0.190 -0.385 0.899 0.608 ----- RESID 96 (L): -0.682 0.093 -0.488 -0.806 0.330 -0.187 RESID 97 (G): -1.323 ----- -0.944 0.562 ----- 0.177 RESID 98 (L): -0.983 0.094 1.618 0.616 0.199 -0.065 RESID 99 (D): -5.977 0.324 1.118 0.449 -0.308 -0.262 RESID 100 (P): ----- 0.149 2.461 0.285 0.307 ----- RESID 101 (G): 2.983 ----- -0.347 1.395 ----- 0.755 RESID 102 (A): -4.842 0.223 -0.945 -0.006 1.067 0.272 RESID 103 (D): -0.400 -0.031 1.254 1.044 -0.085 -1.535 RESID 104 (I): 6.534 -0.066 1.861 3.671 -0.287 3.262 RESID 105 (F): 4.985 -0.286 0.620 1.310 -0.920 0.350 RESID 106 (A): -4.021 0.135 1.299 -0.403 0.369 0.858 RESID 107 (K): 0.212 0.199 -0.768 0.067 0.803 0.526 RESID 108 (Y): 0.068 -0.185 1.954 0.395 -0.003 0.524 RESID 109 (A): 7.616 0.125 0.165 -0.974 1.668 1.170 RESID 110 (L): -1.497 -0.294 0.324 0.235 0.119 -0.393 RESID 111 (R): -3.271 -0.411 -0.150 0.766 0.426 -0.268 RESID 112 (D): -3.902 -0.062 0.451 -1.693 -0.288 -0.365 RESID 113 (A): -0.679 -0.112 1.212 0.881 3.272 0.415 RESID 114 (G): ----- ----- ----- 0.723 ----- ----- RESID 115 (I): -2.068 -0.243 ----- -1.659 1.387 -0.194 RESID 116 (T): -8.569 -0.282 ----- -0.988 0.497 -0.901 RESID 117 (R): 4.982 0.016 -0.537 1.313 -1.722 -0.210 RESID 118 (N): -3.496 1.018 -0.183 -1.176 0.510 -1.435 RESID 119 (V): -4.910 0.100 -0.953 -0.749 3.561 0.096 RESID 120 (L): -2.522 0.615 -0.300 -0.525 2.463 0.722 RESID 121 (I): 3.800 -0.179 -0.756 0.541 1.955 0.429 RESID 122 (D): -2.347 -0.201 0.290 -1.130 -1.411 0.142 RESID 123 (R): -4.568 -0.115 1.714 0.016 1.377 -0.855 RESID 124 (E): -1.171 0.166 -1.235 -0.959 0.506 -0.519 RESID 125 (G): -0.569 ----- 0.694 0.455 ----- 0.079 RESID 126 (K): 0.952 -0.494 0.540 0.240 -1.135 -0.290 RESID 127 (I): -1.909 -0.335 1.097 1.049 0.691 -0.291 RESID 128 (V): -0.555 0.344 0.669 -0.115 1.114 0.376 RESID 129 (K): 1.039 -0.193 -1.337 2.215 2.323 0.341 RESID 130 (L): -1.764 0.508 0.408 -0.022 1.916 -0.284 RESID 131 (T): -1.833 0.414 1.440 1.128 -0.501 1.374 RESID 132 (R): ----- 0.458 ----- 0.905 2.892 ----- RESID 133 (L): -2.607 0.349 ----- 0.508 0.282 -0.133 RESID 134 (Y): 2.635 0.590 ----- -1.183 1.405 -0.788 RESID 135 (N): ----- -0.330 ----- 0.190 -0.659 ----- RESID 136 (E): ----- 0.146 0.936 0.344 -0.155 ----- RESID 137 (E): 2.049 0.180 0.607 -0.120 0.654 -0.327 RESID 138 (E): 3.131 0.071 0.972 0.024 0.978 0.028 RESID 139 (F): 1.854 0.043 0.596 1.381 0.602 0.124 RESID 140 (A): -1.590 0.151 1.754 -0.367 -0.183 -0.609 RESID 141 (S): -0.974 0.075 0.466 -0.876 -0.377 -0.323 RESID 142 (L): 3.748 -0.115 -0.916 0.766 0.110 -0.004 RESID 143 (V): 0.280 -0.213 0.137 0.070 1.732 -0.305 RESID 144 (Q): 0.455 0.170 -0.105 0.260 4.567 0.063 RESID 145 (Q): -0.376 0.023 0.116 0.224 -1.009 -0.077 RESID 146 (I): -0.549 -0.212 -0.618 1.483 0.662 -0.367 RESID 147 (N): -1.607 -0.179 1.746 0.229 -0.481 -0.351 RESID 148 (E): 0.009 -0.311 1.360 1.606 -0.201 0.316 RESID 149 (M): 0.267 -0.101 1.609 1.138 2.951 0.493 RESID 150 (L): 3.566 -0.014 -0.629 0.094 0.344 0.352 RESID 151 (K): 2.055 -0.159 -0.075 1.050 -0.732 -0.201 RESID 152 (E): -0.879 -0.015 0.699 0.305 0.125 -0.175 RESID 153 (G): -1.301 ----- 0.821 0.480 ----- -0.117 RESID 158 (H): ----- 0.183 -0.524 -0.825 0.887 ----- DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 137 Average Difference: 0.280 +/- 3.333 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 164 Average Difference: -0.017 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 142 Average Difference: -0.279 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 152 Average Difference: -0.235 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 140 Average Difference: -0.373 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 137 Average Difference: 0.021 +/- 0.634 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 3.982 -0.052 RESID 3 (L): CA 58.669 58.669 56.861 1.808 RESID 3 (L): CB 42.010 42.010 41.383 0.627 RESID 4 (G): C 173.604 173.604 173.214 0.390 RESID 4 (G): CA 46.072 46.072 45.085 0.987 RESID 5 (Y): N 116.195 116.195 121.138 -4.943 RESID 5 (Y): HA 4.769 4.769 4.679 0.090 RESID 5 (Y): C 177.898 177.898 176.449 1.449 RESID 5 (Y): CA 60.102 60.102 59.013 1.089 RESID 5 (Y): CB 39.615 39.615 39.110 0.505 RESID 5 (Y): H 7.849 7.849 8.269 -0.420 RESID 6 (I): N 115.338 115.338 119.757 -4.419 RESID 6 (I): HA 4.514 4.514 4.275 0.239 RESID 6 (I): C 175.977 175.977 175.978 -0.001 RESID 6 (I): CA 61.623 61.623 62.355 -0.732 RESID 6 (I): CB 38.270 38.270 38.374 -0.104 RESID 6 (I): H 8.687 8.687 8.390 0.297 RESID 7 (V): N 113.122 113.122 118.429 -5.307 RESID 7 (V): HA 4.730 4.730 4.278 0.452 RESID 7 (V): C 174.331 174.331 174.181 0.150 RESID 7 (V): CA 58.867 58.867 60.822 -1.955 RESID 7 (V): CB 34.475 34.475 33.322 1.153 RESID 7 (V): H 6.845 6.845 7.541 -0.696 RESID 8 (R): N 117.597 117.597 114.759 2.838 RESID 8 (R): HA 4.539 4.539 4.587 -0.048 RESID 8 (R): C 175.618 175.618 175.806 -0.188 RESID 8 (R): CA 53.717 53.717 53.625 0.092 RESID 8 (R): CB 34.126 34.126 32.060 2.066 RESID 8 (R): H 7.978 7.978 8.010 -0.032 RESID 9 (I): N 118.377 118.377 121.918 -3.541 RESID 9 (I): HA 3.465 3.465 4.017 -0.552 RESID 9 (I): C 177.771 177.771 177.455 0.316 RESID 9 (I): CA 62.350 62.350 62.898 -0.548 RESID 9 (I): CB 37.049 37.049 37.345 -0.296 RESID 9 (I): H 8.085 8.085 7.914 0.171 RESID 10 (G): N 115.204 115.204 115.273 -0.069 RESID 10 (G): C 174.235 174.235 174.039 0.196 RESID 10 (G): CA 44.763 44.763 44.678 0.085 RESID 10 (G): H 9.149 9.149 9.276 -0.127 RESID 11 (E): N 119.157 119.157 120.933 -1.776 RESID 11 (E): HA 4.392 4.392 4.489 -0.097 RESID 11 (E): C 176.729 176.729 175.967 0.762 RESID 11 (E): CA 55.108 55.108 54.341 0.767 RESID 11 (E): CB 31.473 31.473 30.898 0.574 RESID 11 (E): H 7.631 7.631 7.755 -0.124 RESID 12 (M): N 119.646 119.646 123.507 -3.861 RESID 12 (M): HA 4.593 4.593 4.448 0.145 RESID 12 (M): C 177.162 177.162 176.268 0.894 RESID 12 (M): CA 54.475 54.475 55.333 -0.858 RESID 12 (M): CB 30.749 30.749 31.602 -0.853 RESID 12 (M): H 8.566 8.566 8.636 -0.070 RESID 13 (A): N 129.735 129.735 129.863 -0.128 RESID 13 (A): HA 4.293 4.293 4.356 -0.063 RESID 13 (A): C 175.992 175.992 175.651 0.341 RESID 13 (A): CA 50.676 50.676 50.539 0.137 RESID 13 (A): CB 18.125 18.125 18.580 -0.455 RESID 13 (A): H 8.626 8.626 8.812 -0.186 RESID 14 (P): HA 4.253 4.253 4.292 -0.039 RESID 14 (P): C 176.066 176.066 175.633 0.433 RESID 14 (P): CA 63.478 63.478 62.945 0.533 RESID 14 (P): CB 32.987 32.987 31.638 1.349 RESID 15 (D): N 123.075 123.075 121.968 1.107 RESID 15 (D): HA 4.700 4.700 4.434 0.266 RESID 15 (D): C 176.067 176.067 175.381 0.686 RESID 15 (D): CA 53.628 53.628 54.763 -1.135 RESID 15 (D): CB 41.613 41.613 41.755 -0.142 RESID 15 (D): H 8.373 8.373 8.356 0.017 RESID 16 (F): N 114.256 114.256 118.971 -4.715 RESID 16 (F): HA 4.869 4.869 4.910 -0.041 RESID 16 (F): C 173.028 173.028 173.822 -0.794 RESID 16 (F): CA 56.721 56.721 56.023 0.698 RESID 16 (F): CB 40.560 40.560 41.529 -0.969 RESID 16 (F): H 7.950 7.950 7.414 0.536 RESID 17 (T): N 116.459 116.459 117.507 -1.048 RESID 17 (T): HA 5.244 5.244 5.041 0.203 RESID 17 (T): C 172.722 172.722 174.183 -1.461 RESID 17 (T): CA 62.061 62.061 61.998 0.063 RESID 17 (T): CB 70.882 70.882 68.935 1.947 RESID 17 (T): H 8.596 8.596 8.682 -0.086 RESID 18 (I): N 128.165 128.165 127.392 0.773 RESID 18 (I): HA 4.995 4.995 4.561 0.434 RESID 18 (I): C 172.309 172.309 174.100 -1.791 RESID 18 (I): CA 59.123 59.123 59.559 -0.435 RESID 18 (I): CB 43.984 43.984 41.387 2.597 RESID 18 (I): H 9.574 9.574 8.824 0.750 RESID 19 (T): N 124.473 124.473 123.554 0.919 RESID 19 (T): HA 4.821 4.821 4.956 -0.135 RESID 19 (T): C 174.104 174.104 174.264 -0.160 RESID 19 (T): CA 62.316 62.316 62.023 0.293 RESID 19 (T): CB 69.287 69.287 69.561 -0.274 RESID 19 (T): H 9.081 9.081 8.625 0.456 RESID 20 (L): N 125.167 125.167 126.348 -1.181 RESID 20 (L): HA 5.082 5.082 4.789 0.293 RESID 20 (L): C 181.023 181.023 179.488 1.535 RESID 20 (L): CA 54.191 54.191 54.022 0.170 RESID 20 (L): CB 42.219 42.219 42.965 -0.746 RESID 20 (L): H 9.227 9.227 8.988 0.239 RESID 21 (T): N 109.887 109.887 113.309 -3.422 RESID 21 (T): HA 3.831 3.831 4.040 -0.209 RESID 21 (T): C 174.716 174.716 175.089 -0.373 RESID 21 (T): CA 64.992 64.992 65.413 -0.421 RESID 21 (T): CB 68.529 68.529 68.581 -0.052 RESID 21 (T): H 8.603 8.603 8.537 0.066 RESID 22 (D): N 117.311 117.311 118.357 -1.046 RESID 22 (D): HA 4.594 4.594 4.594 0.000 RESID 22 (D): C 177.771 177.771 176.954 0.817 RESID 22 (D): CA 53.173 53.173 53.798 -0.625 RESID 22 (D): CB 40.449 40.449 40.165 0.284 RESID 22 (D): H 7.530 7.530 7.946 -0.416 RESID 23 (G): N 108.847 108.847 108.497 0.350 RESID 23 (G): C 174.806 174.806 173.986 0.820 RESID 23 (G): CA 45.028 45.028 44.792 0.236 RESID 23 (G): H 8.203 8.203 7.960 0.243 RESID 24 (K): N 122.092 122.092 122.964 -0.872 RESID 24 (K): HA 4.267 4.267 4.162 0.105 RESID 24 (K): C 175.350 175.350 176.234 -0.884 RESID 24 (K): CA 57.060 57.060 56.405 0.655 RESID 24 (K): CB 33.271 33.271 31.531 1.740 RESID 24 (K): H 7.881 7.881 7.858 0.023 RESID 25 (Q): N 119.585 119.585 125.062 -5.477 RESID 25 (Q): HA 5.561 5.561 5.003 0.558 RESID 25 (Q): C 176.631 176.631 175.275 1.356 RESID 25 (Q): CA 54.572 54.572 55.575 -1.002 RESID 25 (Q): CB 31.621 31.621 29.502 2.119 RESID 25 (Q): H 8.365 8.365 8.563 -0.198 RESID 26 (V): N 123.115 123.115 126.372 -3.257 RESID 26 (V): HA 4.466 4.466 4.536 -0.070 RESID 26 (V): C 174.390 174.390 173.927 0.463 RESID 26 (V): CA 61.142 61.142 59.561 1.581 RESID 26 (V): CB 35.962 35.962 35.511 0.452 RESID 26 (V): H 9.069 9.069 9.174 -0.105 RESID 27 (T): N 122.509 122.509 123.606 -1.097 RESID 27 (T): HA 5.437 5.437 4.949 0.488 RESID 27 (T): C 176.330 176.330 175.910 0.420 RESID 27 (T): CA 60.068 60.068 61.346 -1.278 RESID 27 (T): CB 70.655 70.655 69.857 0.798 RESID 27 (T): H 8.256 8.256 8.722 -0.466 RESID 28 (L): N 131.816 131.816 125.821 5.995 RESID 28 (L): HA 3.607 3.607 3.747 -0.140 RESID 28 (L): C 180.093 180.093 178.240 1.853 RESID 28 (L): CA 59.264 59.264 57.398 1.866 RESID 28 (L): CB 39.396 39.396 41.543 -2.147 RESID 28 (L): H 8.311 8.311 8.540 -0.229 RESID 29 (S): N 114.727 114.727 114.831 -0.104 RESID 29 (S): HA 4.003 4.003 4.203 -0.200 RESID 29 (S): C 177.762 177.762 175.969 1.793 RESID 29 (S): CA 60.896 60.896 60.877 0.019 RESID 29 (S): CB 61.091 61.091 62.532 -1.441 RESID 29 (S): H 9.491 9.491 8.158 1.333 RESID 30 (S): N 119.100 119.100 116.655 2.445 RESID 30 (S): HA 4.476 4.476 4.398 0.078 RESID 30 (S): C 175.104 175.104 175.243 -0.139 RESID 30 (S): CA 60.661 60.661 60.834 -0.173 RESID 30 (S): CB 63.174 63.174 63.481 -0.307 RESID 30 (S): H 7.878 7.878 7.808 0.070 RESID 31 (L): N 121.415 121.415 120.632 0.783 RESID 31 (L): HA 4.258 4.258 4.288 -0.030 RESID 31 (L): C 175.710 175.710 176.651 -0.941 RESID 31 (L): CA 53.804 53.804 54.732 -0.928 RESID 31 (L): CB 41.285 41.285 41.849 -0.564 RESID 31 (L): H 8.026 8.026 7.587 0.439 RESID 32 (R): N 119.061 119.061 118.670 0.391 RESID 32 (R): HA 4.411 4.411 3.975 0.436 RESID 32 (R): C 177.585 177.585 177.571 0.014 RESID 32 (R): CA 57.590 57.590 57.358 0.232 RESID 32 (R): CB 29.497 29.497 29.954 -0.457 RESID 32 (R): H 6.788 6.788 7.296 -0.508 RESID 33 (G): N 114.033 114.033 110.518 3.515 RESID 33 (G): C 173.456 173.456 173.742 -0.286 RESID 33 (G): CA 44.684 44.684 45.625 -0.941 RESID 33 (G): H 9.120 9.120 8.956 0.164 RESID 34 (K): N 120.270 120.270 118.930 1.340 RESID 34 (K): HA 4.606 4.606 5.514 -0.908 RESID 34 (K): C 175.350 175.350 176.662 -1.312 RESID 34 (K): CA 54.786 54.786 53.849 0.937 RESID 34 (K): CB 34.125 34.125 36.246 -2.122 RESID 34 (K): H 8.146 8.146 7.398 0.748 RESID 35 (V): N 122.059 122.059 118.690 3.369 RESID 35 (V): HA 4.020 4.020 4.363 -0.343 RESID 35 (V): C 174.699 174.699 174.576 0.123 RESID 35 (V): CA 63.108 63.108 62.286 0.822 RESID 35 (V): CB 33.022 33.022 31.669 1.353 RESID 35 (V): H 8.757 8.757 8.784 -0.027 RESID 36 (V): N 125.815 125.815 127.075 -1.260 RESID 36 (V): HA 4.856 4.856 4.826 0.030 RESID 36 (V): C 174.622 174.622 174.413 0.209 RESID 36 (V): CA 60.078 60.078 60.406 -0.328 RESID 36 (V): CB 35.605 35.605 33.574 2.031 RESID 36 (V): H 8.485 8.485 8.795 -0.310 RESID 37 (M): N 126.478 126.478 128.306 -1.828 RESID 37 (M): HA 5.383 5.383 5.140 0.243 RESID 37 (M): C 173.473 173.473 173.553 -0.080 RESID 37 (M): CA 53.661 53.661 53.985 -0.324 RESID 37 (M): CB 35.948 35.948 35.579 0.369 RESID 37 (M): H 8.694 8.694 8.992 -0.298 RESID 38 (L): N 124.275 124.275 127.924 -3.649 RESID 38 (L): HA 5.100 5.100 5.114 -0.014 RESID 38 (L): C 175.828 175.828 175.428 0.400 RESID 38 (L): CA 52.144 52.144 51.892 0.252 RESID 38 (L): CB 42.898 42.898 41.469 1.429 RESID 38 (L): H 9.181 9.181 9.272 -0.091 RESID 39 (Q): N 124.390 124.390 121.654 2.736 RESID 39 (Q): HA 5.369 5.369 5.006 0.363 RESID 39 (Q): C 175.696 175.696 174.840 0.856 RESID 39 (Q): CA 54.025 54.025 53.454 0.571 RESID 39 (Q): CB 28.735 28.735 30.524 -1.789 RESID 39 (Q): H 8.325 8.325 8.098 0.227 RESID 40 (F): N 128.800 128.800 125.584 3.216 RESID 40 (F): HA 5.182 5.182 5.541 -0.359 RESID 40 (F): C 175.432 175.432 176.288 -0.856 RESID 40 (F): CA 59.370 59.370 57.411 1.959 RESID 40 (F): CB 39.256 39.256 40.129 -0.873 RESID 40 (F): H 8.899 8.899 8.777 0.122 RESID 41 (T): N 117.616 117.616 115.773 1.843 RESID 41 (T): HA 5.274 5.274 4.789 0.485 RESID 41 (T): C 170.795 170.795 172.411 -1.616 RESID 41 (T): CA 59.448 59.448 58.967 0.481 RESID 41 (T): CB 70.892 70.892 70.971 -0.078 RESID 41 (T): H 8.589 8.589 8.867 -0.278 RESID 42 (A): N 122.005 122.005 123.283 -1.278 RESID 42 (A): HA 4.162 4.162 4.634 -0.472 RESID 42 (A): C 177.618 177.618 176.657 0.961 RESID 42 (A): CA 52.454 52.454 50.696 1.758 RESID 42 (A): CB 20.704 20.704 20.736 -0.032 RESID 42 (A): H 7.201 7.201 7.794 -0.593 RESID 43 (S): N 117.426 117.426 119.542 -2.116 RESID 43 (S): HA 1.542 1.542 3.114 -1.572 RESID 43 (S): C 174.845 174.845 174.559 0.286 RESID 43 (S): CA 60.202 60.202 60.663 -0.462 RESID 43 (S): CB 63.040 63.040 63.260 -0.220 RESID 43 (S): H 9.472 9.472 8.406 1.066 RESID 44 (W): N 116.512 116.512 116.504 0.008 RESID 44 (W): HA 4.495 4.495 4.580 -0.085 RESID 44 (W): C 176.297 176.297 175.112 1.185 RESID 44 (W): CA 53.405 53.405 54.904 -1.499 RESID 44 (W): CB 29.450 29.450 28.123 1.327 RESID 44 (W): H 6.345 6.345 7.089 -0.744 RESID 45 (C): N 125.015 125.015 121.366 3.649 RESID 45 (C): HA 4.501 4.501 4.590 -0.089 RESID 45 (C): C 176.409 176.409 175.791 0.618 RESID 45 (C): CA 58.904 58.904 57.707 1.197 RESID 45 (C): CB 28.203 28.203 29.021 -0.819 RESID 45 (C): H 6.982 6.982 7.373 -0.391 RESID 46 (G): CA 47.225 47.225 46.173 1.052 RESID 47 (V): HA 3.804 3.804 3.828 -0.024 RESID 47 (V): CA 66.661 66.661 65.196 1.465 RESID 47 (V): CB 31.506 31.506 31.855 -0.349 RESID 48 (C): HA 3.875 3.875 4.172 -0.297 RESID 48 (C): C 177.961 177.961 175.994 1.967 RESID 48 (C): CA 65.053 65.053 63.316 1.737 RESID 48 (C): CB 28.741 28.741 26.784 1.957 RESID 49 (R): N 115.039 115.039 118.191 -3.152 RESID 49 (R): HA 3.898 3.898 4.058 -0.160 RESID 49 (R): C 177.871 177.871 176.543 1.328 RESID 49 (R): CA 59.837 59.837 58.266 1.571 RESID 49 (R): CB 30.585 30.585 29.613 0.971 RESID 49 (R): H 7.658 7.658 7.849 -0.191 RESID 50 (K): N 117.909 117.909 117.515 0.394 RESID 50 (K): HA 4.098 4.098 4.120 -0.022 RESID 50 (K): C 177.723 177.723 178.010 -0.287 RESID 50 (K): CA 58.198 58.198 58.906 -0.708 RESID 50 (K): CB 32.803 32.803 33.066 -0.263 RESID 50 (K): H 7.385 7.385 7.567 -0.182 RESID 51 (E): N 117.196 117.196 118.957 -1.761 RESID 51 (E): HA 3.453 3.453 3.232 0.221 RESID 51 (E): C 179.194 179.194 178.810 0.384 RESID 51 (E): CA 57.754 57.754 58.656 -0.901 RESID 51 (E): CB 29.825 29.825 28.609 1.216 RESID 51 (E): H 7.764 7.764 7.344 0.420 RESID 52 (M): N 118.785 118.785 120.045 -1.260 RESID 52 (M): HA 3.979 3.979 4.530 -0.551 RESID 52 (M): C 174.346 174.346 176.172 -1.826 RESID 52 (M): CA 62.384 62.384 59.658 2.726 RESID 52 (M): CB 32.805 32.805 29.756 3.049 RESID 52 (M): H 8.100 8.100 8.584 -0.484 RESID 53 (P): HA 4.299 4.299 4.399 -0.100 RESID 53 (P): C 179.242 179.242 179.448 -0.206 RESID 53 (P): CA 65.708 65.708 65.461 0.247 RESID 53 (P): CB 31.570 31.570 31.288 0.282 RESID 54 (F): N 116.067 116.067 119.068 -3.001 RESID 54 (F): HA 4.372 4.372 4.103 0.269 RESID 54 (F): C 178.283 178.283 177.852 0.431 RESID 54 (F): CA 61.249 61.249 62.620 -1.371 RESID 54 (F): CB 38.366 38.366 38.396 -0.030 RESID 54 (F): H 7.251 7.251 7.534 -0.283 RESID 55 (I): N 122.051 122.051 119.645 2.406 RESID 55 (I): HA 3.746 3.746 3.978 -0.232 RESID 55 (I): C 179.005 179.005 178.091 0.914 RESID 55 (I): CA 66.678 66.678 66.152 0.526 RESID 55 (I): CB 37.449 37.449 37.859 -0.410 RESID 55 (I): H 7.935 7.935 8.962 -1.027 RESID 56 (E): N 120.941 120.941 120.110 0.831 RESID 56 (E): HA 4.578 4.578 4.228 0.350 RESID 56 (E): C 177.034 177.034 178.540 -1.506 RESID 56 (E): CA 59.607 59.607 60.308 -0.701 RESID 56 (E): CB 29.640 29.640 29.610 0.030 RESID 56 (E): H 8.657 8.657 8.092 0.565 RESID 57 (K): N 114.712 114.712 119.159 -4.447 RESID 57 (K): HA 4.165 4.165 4.030 0.135 RESID 57 (K): C 177.831 177.831 179.466 -1.635 RESID 57 (K): CA 59.905 59.905 59.529 0.376 RESID 57 (K): CB 33.873 33.873 32.570 1.303 RESID 57 (K): H 7.719 7.719 7.988 -0.269 RESID 58 (D): N 114.953 114.953 116.002 -1.049 RESID 58 (D): HA 4.843 4.843 4.805 0.038 RESID 58 (D): C 176.515 176.515 177.116 -0.601 RESID 58 (D): CA 56.125 56.125 55.207 0.918 RESID 58 (D): CB 42.087 42.087 42.314 -0.227 RESID 58 (D): H 8.783 8.783 8.422 0.361 RESID 59 (I): N 115.807 115.807 118.954 -3.147 RESID 59 (I): HA 4.268 4.268 4.330 -0.062 RESID 59 (I): C 176.369 176.369 176.685 -0.316 RESID 59 (I): CA 63.757 63.757 61.050 2.707 RESID 59 (I): CB 40.396 40.396 38.996 1.400 RESID 59 (I): H 7.455 7.455 8.164 -0.709 RESID 60 (W): N 120.937 120.937 122.445 -1.508 RESID 60 (W): HA 4.727 4.727 4.405 0.322 RESID 60 (W): C 177.428 177.428 178.104 -0.676 RESID 60 (W): CA 60.644 60.644 60.376 0.268 RESID 60 (W): CB 30.907 30.907 30.837 0.070 RESID 60 (W): H 9.012 9.012 8.476 0.536 RESID 61 (L): N 113.624 113.624 117.442 -3.818 RESID 61 (L): HA 3.572 3.572 4.028 -0.456 RESID 61 (L): C 179.473 179.473 178.436 1.037 RESID 61 (L): CA 57.569 57.569 57.282 0.287 RESID 61 (L): CB 41.040 41.040 40.775 0.265 RESID 61 (L): H 9.210 9.210 8.810 0.400 RESID 62 (K): N 112.991 112.991 116.054 -3.063 RESID 62 (K): HA 3.889 3.889 4.034 -0.145 RESID 62 (K): C 178.111 178.111 177.139 0.972 RESID 62 (K): CA 56.667 56.667 57.279 -0.612 RESID 62 (K): CB 31.651 31.651 32.572 -0.921 RESID 62 (K): H 6.216 6.216 7.530 -1.314 RESID 63 (H): N 114.656 114.656 113.749 0.907 RESID 63 (H): HA 4.943 4.943 4.542 0.401 RESID 63 (H): C 177.057 177.057 175.350 1.707 RESID 63 (H): CA 56.133 56.133 56.386 -0.253 RESID 63 (H): CB 33.235 33.235 32.714 0.521 RESID 63 (H): H 7.067 7.067 7.343 -0.276 RESID 64 (K): N 119.155 119.155 117.034 2.121 RESID 64 (K): HA 3.513 3.513 2.172 1.341 RESID 64 (K): C 177.074 177.074 176.111 0.963 RESID 64 (K): CA 59.166 59.166 59.172 -0.006 RESID 64 (K): CB 28.740 28.740 30.354 -1.613 RESID 64 (K): H 8.114 8.114 7.935 0.179 RESID 65 (D): N 117.882 117.882 119.694 -1.812 RESID 65 (D): HA 4.714 4.714 4.680 0.034 RESID 65 (D): C 175.195 175.195 177.436 -2.241 RESID 65 (D): CA 54.204 54.204 55.171 -0.967 RESID 65 (D): CB 40.564 40.564 42.758 -2.194 RESID 65 (D): H 7.963 7.963 7.978 -0.015 RESID 66 (N): N 122.091 122.091 116.719 5.372 RESID 66 (N): HA 4.659 4.659 4.340 0.319 RESID 66 (N): C 176.046 176.046 175.136 0.910 RESID 66 (N): CA 52.799 52.799 54.104 -1.305 RESID 66 (N): CB 39.054 39.054 37.937 1.117 RESID 66 (N): H 8.184 8.184 8.448 -0.264 RESID 67 (A): N 128.893 128.893 116.817 12.076 RESID 67 (A): HA 4.295 4.295 3.955 0.340 RESID 67 (A): C 177.886 177.886 176.418 1.468 RESID 67 (A): CA 54.049 54.049 53.946 0.103 RESID 67 (A): CB 18.549 18.549 18.255 0.294 RESID 67 (A): H 8.806 8.806 8.564 0.242 RESID 68 (D): N 116.612 116.612 115.378 1.234 RESID 68 (D): HA 4.823 4.823 4.753 0.070 RESID 68 (D): C 173.310 173.310 174.223 -0.913 RESID 68 (D): CA 54.202 54.202 54.336 -0.134 RESID 68 (D): CB 40.892 40.892 43.268 -2.376 RESID 68 (D): H 8.759 8.759 7.703 1.056 RESID 69 (F): N 119.640 119.640 122.859 -3.219 RESID 69 (F): HA 5.741 5.741 5.214 0.527 RESID 69 (F): C 173.860 173.860 172.963 0.897 RESID 69 (F): CA 56.192 56.192 56.130 0.062 RESID 69 (F): CB 43.496 43.496 42.045 1.451 RESID 69 (F): H 7.912 7.912 7.998 -0.086 RESID 70 (A): N 130.226 130.226 131.843 -1.617 RESID 70 (A): HA 4.321 4.321 4.751 -0.430 RESID 70 (A): C 171.945 171.945 174.584 -2.639 RESID 70 (A): CA 51.573 51.573 50.297 1.276 RESID 70 (A): CB 23.273 23.273 20.964 2.309 RESID 70 (A): H 8.298 8.298 8.920 -0.622 RESID 71 (L): N 122.090 122.090 126.698 -4.608 RESID 71 (L): HA 5.120 5.120 4.890 0.230 RESID 71 (L): C 174.836 174.836 175.296 -0.460 RESID 71 (L): CA 53.348 53.348 53.605 -0.257 RESID 71 (L): CB 46.617 46.617 43.767 2.849 RESID 71 (L): H 7.217 7.217 8.661 -1.444 RESID 72 (I): N 123.189 123.189 125.979 -2.790 RESID 72 (I): HA 4.336 4.336 4.435 -0.099 RESID 72 (I): C 175.377 175.377 175.027 0.350 RESID 72 (I): CA 60.236 60.236 58.425 1.811 RESID 72 (I): CB 42.355 42.355 39.146 3.209 RESID 72 (I): H 8.211 8.211 8.911 -0.700 RESID 73 (G): N 114.189 114.189 115.573 -1.384 RESID 73 (G): C 172.626 172.626 172.863 -0.237 RESID 73 (G): CA 44.213 44.213 44.076 0.137 RESID 73 (G): H 9.202 9.202 8.667 0.535 RESID 74 (I): N 126.577 126.577 127.850 -1.273 RESID 74 (I): HA 3.873 3.873 4.647 -0.774 RESID 74 (I): C 174.792 174.792 174.984 -0.192 RESID 74 (I): CA 61.660 61.660 60.528 1.132 RESID 74 (I): CB 37.394 37.394 38.295 -0.901 RESID 74 (I): H 9.279 9.279 9.048 0.231 RESID 75 (D): N 129.040 129.040 128.765 0.275 RESID 75 (D): HA 5.213 5.213 5.119 0.094 RESID 75 (D): C 175.696 175.696 176.189 -0.493 RESID 75 (D): CA 52.425 52.425 54.004 -1.579 RESID 75 (D): CB 41.673 41.673 43.346 -1.673 RESID 75 (D): H 8.592 8.592 8.366 0.226 RESID 76 (R): N 128.762 128.762 125.064 3.698 RESID 76 (R): HA 4.346 4.346 4.173 0.173 RESID 76 (R): C 174.562 174.562 177.682 -3.120 RESID 76 (R): CA 58.885 58.885 59.145 -0.260 RESID 76 (R): CB 32.732 32.732 30.540 2.192 RESID 76 (R): H 8.842 8.842 8.077 0.765 RESID 77 (D): N 128.451 128.451 118.430 10.021 RESID 77 (D): HA 4.473 4.473 4.697 -0.224 RESID 77 (D): C 173.969 173.969 176.015 -2.046 RESID 77 (D): CA 56.139 56.139 55.321 0.818 RESID 77 (D): CB 42.541 42.541 40.533 2.008 RESID 77 (D): H 8.256 8.256 8.548 -0.292 RESID 78 (E): N 114.796 114.796 120.475 -5.679 RESID 78 (E): HA 5.060 5.060 4.643 0.417 RESID 78 (E): C 174.225 174.225 174.983 -0.758 RESID 78 (E): CA 54.220 54.220 53.886 0.334 RESID 78 (E): CB 32.842 32.842 29.331 3.511 RESID 78 (E): H 8.010 8.010 8.178 -0.168 RESID 79 (P): HA 4.579 4.579 4.562 0.017 RESID 79 (P): C 177.508 177.508 177.783 -0.275 RESID 79 (P): CA 62.067 62.067 62.291 -0.224 RESID 79 (P): CB 33.096 33.096 32.752 0.344 RESID 80 (L): N 122.209 122.209 121.404 0.805 RESID 80 (L): HA 3.927 3.927 3.910 0.017 RESID 80 (L): C 177.847 177.847 178.718 -0.871 RESID 80 (L): CA 59.188 59.188 59.464 -0.276 RESID 80 (L): CB 42.001 42.001 41.051 0.950 RESID 80 (L): H 8.943 8.943 8.479 0.464 RESID 81 (E): N 115.361 115.361 117.278 -1.917 RESID 81 (E): HA 3.999 3.999 4.093 -0.094 RESID 81 (E): C 180.044 180.044 178.877 1.167 RESID 81 (E): CA 60.552 60.552 58.995 1.557 RESID 81 (E): CB 28.723 28.723 28.224 0.499 RESID 81 (E): H 9.534 9.534 8.938 0.596 RESID 82 (K): N 118.582 118.582 120.030 -1.448 RESID 82 (K): HA 4.183 4.183 4.185 -0.002 RESID 82 (K): C 179.226 179.226 178.698 0.528 RESID 82 (K): CA 58.248 58.248 58.568 -0.320 RESID 82 (K): CB 32.912 32.912 32.127 0.785 RESID 82 (K): H 7.332 7.332 7.455 -0.123 RESID 83 (V): N 122.971 122.971 121.090 1.881 RESID 83 (V): HA 3.554 3.554 3.691 -0.137 RESID 83 (V): C 178.331 178.331 178.741 -0.410 RESID 83 (V): CA 67.063 67.063 66.614 0.449 RESID 83 (V): CB 31.497 31.497 31.716 -0.219 RESID 83 (V): H 7.743 7.743 8.276 -0.533 RESID 84 (L): N 119.209 119.209 118.470 0.739 RESID 84 (L): HA 4.030 4.030 3.996 0.034 RESID 84 (L): C 180.647 180.647 178.486 2.161 RESID 84 (L): CA 57.975 57.975 57.926 0.049 RESID 84 (L): CB 42.010 42.010 40.860 1.150 RESID 84 (L): H 8.706 8.706 8.729 -0.023 RESID 85 (A): N 120.801 120.801 122.629 -1.828 RESID 85 (A): HA 4.198 4.198 4.050 0.148 RESID 85 (A): C 180.253 180.253 179.155 1.098 RESID 85 (A): CA 54.947 54.947 54.977 -0.030 RESID 85 (A): CB 17.973 17.973 18.184 -0.211 RESID 85 (A): H 7.440 7.440 7.453 -0.013 RESID 86 (F): N 123.035 123.035 119.610 3.425 RESID 86 (F): HA 4.905 4.905 4.098 0.807 RESID 86 (F): C 179.015 179.015 176.551 2.464 RESID 86 (F): CA 56.648 56.648 60.920 -4.272 RESID 86 (F): CB 39.249 39.249 39.291 -0.042 RESID 86 (F): H 8.040 8.040 8.295 -0.255 RESID 87 (A): N 123.932 123.932 121.034 2.898 RESID 87 (A): HA 3.480 3.480 3.842 -0.362 RESID 87 (A): C 179.800 179.800 179.140 0.660 RESID 87 (A): CA 55.183 55.183 54.716 0.467 RESID 87 (A): CB 17.602 17.602 18.905 -1.303 RESID 87 (A): H 8.453 8.453 8.154 0.299 RESID 88 (K): N 116.535 116.535 116.510 0.025 RESID 88 (K): HA 4.030 4.030 4.017 0.013 RESID 88 (K): C 179.562 179.562 178.280 1.282 RESID 88 (K): CA 59.063 59.063 58.432 0.631 RESID 88 (K): CB 32.466 32.466 32.037 0.429 RESID 88 (K): H 7.664 7.664 7.960 -0.296 RESID 89 (S): N 113.619 113.619 114.721 -1.102 RESID 89 (S): HA 4.271 4.271 4.440 -0.169 RESID 89 (S): C 177.004 177.004 174.581 2.423 RESID 89 (S): CA 61.139 61.139 60.002 1.137 RESID 89 (S): CB 63.327 63.327 63.324 0.003 RESID 89 (S): H 8.417 8.417 7.617 0.800 RESID 90 (T): N 109.601 109.601 110.335 -0.734 RESID 90 (T): HA 4.287 4.287 4.417 -0.130 RESID 90 (T): C 176.074 176.074 175.200 0.874 RESID 90 (T): CA 62.926 62.926 61.653 1.273 RESID 90 (T): CB 70.563 70.563 71.097 -0.534 RESID 90 (T): H 7.710 7.710 7.732 -0.022 RESID 91 (G): N 110.243 110.243 111.155 -0.912 RESID 91 (G): C 174.815 174.815 173.363 1.452 RESID 91 (G): CA 46.042 46.042 44.914 1.128 RESID 91 (G): H 7.609 7.609 8.015 -0.406 RESID 92 (V): N 112.099 112.099 121.571 -9.472 RESID 92 (V): HA 4.309 4.309 3.338 0.971 RESID 92 (V): C 178.372 178.372 175.113 3.259 RESID 92 (V): CA 60.696 60.696 63.207 -2.511 RESID 92 (V): CB 32.337 32.337 29.946 2.391 RESID 92 (V): H 7.046 7.046 8.308 -1.262 RESID 93 (T): N 114.289 114.289 114.618 -0.329 RESID 93 (T): HA 4.457 4.457 4.318 0.139 RESID 93 (T): C 175.115 175.115 173.703 1.412 RESID 93 (T): CA 61.280 61.280 61.896 -0.616 RESID 93 (T): CB 70.314 70.314 69.603 0.711 RESID 93 (T): H 10.844 10.844 9.207 1.637 RESID 94 (Y): N 122.050 122.050 118.683 3.367 RESID 94 (Y): HA 3.740 3.740 4.381 -0.641 RESID 94 (Y): C 171.563 171.563 173.013 -1.450 RESID 94 (Y): CA 53.080 53.080 53.223 -0.143 RESID 94 (Y): CB 34.195 34.195 37.237 -3.042 RESID 94 (Y): H 6.391 6.391 6.853 -0.462 RESID 95 (P): HA 4.105 4.105 4.343 -0.238 RESID 95 (P): C 175.152 175.152 175.630 -0.478 RESID 95 (P): CA 63.799 63.799 62.857 0.942 RESID 95 (P): CB 32.919 32.919 32.557 0.362 RESID 96 (L): N 122.325 122.325 124.113 -1.788 RESID 96 (L): HA 5.143 5.143 5.210 -0.067 RESID 96 (L): C 176.072 176.072 176.774 -0.702 RESID 96 (L): CA 52.794 52.794 53.612 -0.818 RESID 96 (L): CB 45.567 45.567 44.930 0.637 RESID 96 (L): H 8.256 8.256 8.230 0.026 RESID 97 (G): N 107.295 107.295 108.133 -0.838 RESID 97 (G): C 171.546 171.546 172.272 -0.726 RESID 97 (G): CA 44.069 44.069 43.525 0.544 RESID 97 (G): H 9.177 9.177 9.061 0.116 RESID 98 (L): N 118.550 118.550 117.111 1.439 RESID 98 (L): HA 4.872 4.872 5.621 -0.749 RESID 98 (L): C 176.132 176.132 175.185 0.947 RESID 98 (L): CA 54.460 54.460 52.850 1.610 RESID 98 (L): CB 43.567 43.567 44.530 -0.963 RESID 98 (L): H 8.106 8.106 8.387 -0.281 RESID 99 (D): N 118.061 118.061 122.510 -4.449 RESID 99 (D): HA 5.403 5.403 5.084 0.319 RESID 99 (D): C 175.069 175.069 173.832 1.237 RESID 99 (D): CA 51.057 51.057 50.726 0.331 RESID 99 (D): CB 42.069 42.069 42.391 -0.322 RESID 99 (D): H 8.481 8.481 8.731 -0.250 RESID 100 (P): HA 4.564 4.564 4.274 0.290 RESID 100 (P): C 179.600 179.600 177.206 2.394 RESID 100 (P): CA 64.020 64.020 63.253 0.767 RESID 100 (P): CB 31.455 31.455 30.908 0.547 RESID 101 (G): N 114.780 114.780 113.023 1.757 RESID 101 (G): C 173.600 173.600 174.282 -0.682 RESID 101 (G): CA 46.175 46.175 44.950 1.225 RESID 101 (G): H 9.045 9.045 9.476 -0.431 RESID 102 (A): N 117.089 117.089 121.307 -4.218 RESID 102 (A): HA 4.376 4.376 4.086 0.290 RESID 102 (A): C 175.955 175.955 177.001 -1.046 RESID 102 (A): CA 52.693 52.693 52.950 -0.257 RESID 102 (A): CB 18.256 18.256 17.492 0.764 RESID 102 (A): H 8.257 8.257 8.024 0.233 RESID 103 (D): N 118.691 118.691 117.955 0.736 RESID 103 (D): HA 4.444 4.444 4.536 -0.092 RESID 103 (D): C 179.021 179.021 177.768 1.253 RESID 103 (D): CA 57.935 57.935 56.672 1.263 RESID 103 (D): CB 41.368 41.368 41.577 -0.209 RESID 103 (D): H 6.739 6.739 8.293 -1.554 RESID 104 (I): N 126.075 126.075 119.971 6.104 RESID 104 (I): HA 3.682 3.682 3.794 -0.112 RESID 104 (I): C 179.321 179.321 177.705 1.616 RESID 104 (I): CA 66.522 66.522 62.842 3.680 RESID 104 (I): CB 36.754 36.754 37.066 -0.312 RESID 104 (I): H 11.476 11.476 8.676 2.800 RESID 105 (F): N 124.513 124.513 120.258 4.255 RESID 105 (F): HA 3.646 3.646 3.838 -0.192 RESID 105 (F): C 177.818 177.818 176.494 1.324 RESID 105 (F): CA 62.948 62.948 61.414 1.534 RESID 105 (F): CB 38.350 38.350 39.246 -0.896 RESID 105 (F): H 9.473 9.473 9.142 0.331 RESID 106 (A): N 115.835 115.835 119.987 -4.152 RESID 106 (A): HA 4.927 4.927 4.724 0.203 RESID 106 (A): C 179.271 179.271 178.515 0.756 RESID 106 (A): CA 52.672 52.672 53.653 -0.981 RESID 106 (A): CB 19.093 19.093 18.380 0.713 RESID 106 (A): H 8.418 8.418 7.575 0.843 RESID 107 (K): N 116.823 116.823 117.187 -0.364 RESID 107 (K): HA 4.145 4.145 4.043 0.102 RESID 107 (K): C 176.006 176.006 177.267 -1.261 RESID 107 (K): CA 57.980 57.980 57.716 0.264 RESID 107 (K): CB 33.041 33.041 32.114 0.927 RESID 107 (K): H 8.106 8.106 7.811 0.295 RESID 108 (Y): N 114.793 114.793 115.117 -0.324 RESID 108 (Y): HA 4.311 4.311 4.507 -0.196 RESID 108 (Y): C 176.010 176.010 174.570 1.440 RESID 108 (Y): CA 59.270 59.270 59.282 -0.012 RESID 108 (Y): CB 40.965 40.965 41.330 -0.365 RESID 108 (Y): H 7.811 7.811 7.413 0.398 RESID 109 (A): N 125.709 125.709 118.917 6.792 RESID 109 (A): HA 4.760 4.760 4.866 -0.106 RESID 109 (A): C 174.711 174.711 174.854 -0.143 RESID 109 (A): CA 50.276 50.276 49.995 0.281 RESID 109 (A): CB 21.924 21.924 21.519 0.405 RESID 109 (A): H 8.595 8.595 7.916 0.679 RESID 110 (L): N 117.834 117.834 119.956 -2.122 RESID 110 (L): HA 4.137 4.137 4.265 -0.128 RESID 110 (L): C 179.153 179.153 178.667 0.486 RESID 110 (L): CA 55.164 55.164 55.806 -0.642 RESID 110 (L): CB 42.292 42.292 42.540 -0.248 RESID 110 (L): H 7.814 7.814 8.483 -0.669 RESID 111 (R): N 119.787 119.787 121.818 -2.031 RESID 111 (R): HA 3.916 3.916 4.353 -0.437 RESID 111 (R): C 176.962 176.962 176.518 0.444 RESID 111 (R): CA 60.538 60.538 58.941 1.597 RESID 111 (R): CB 30.424 30.424 30.471 -0.047 RESID 111 (R): H 8.655 8.655 8.705 -0.050 RESID 112 (D): N 113.338 113.338 115.184 -1.846 RESID 112 (D): HA 4.662 4.662 4.666 -0.004 RESID 112 (D): C 176.387 176.387 176.440 -0.053 RESID 112 (D): CA 52.833 52.833 53.540 -0.707 RESID 112 (D): CB 40.135 40.135 41.026 -0.891 RESID 112 (D): H 8.205 8.205 8.053 0.152 RESID 113 (A): N 122.885 122.885 123.546 -0.661 RESID 113 (A): HA 4.347 4.347 4.459 -0.112 RESID 113 (A): C 177.740 177.740 176.849 0.891 RESID 113 (A): CA 51.983 51.983 51.379 0.604 RESID 113 (A): CB 20.558 20.558 17.014 3.544 RESID 113 (A): H 7.919 7.919 8.080 -0.161 RESID 114 (G): CA 45.480 45.480 45.220 0.260 RESID 115 (I): N 122.165 122.165 120.219 1.946 RESID 115 (I): HA 4.119 4.119 4.170 -0.051 RESID 115 (I): CA 60.788 60.788 61.819 -1.032 RESID 115 (I): CB 39.651 39.651 39.407 0.244 RESID 115 (I): H 8.253 8.253 8.412 -0.159 RESID 116 (T): N 110.198 110.198 120.658 -10.460 RESID 116 (T): HA 4.101 4.101 4.653 -0.552 RESID 116 (T): CA 62.947 62.947 63.983 -1.036 RESID 116 (T): CB 69.031 69.031 68.113 0.918 RESID 116 (T): H 7.033 7.033 8.205 -1.172 RESID 117 (R): N 130.624 130.624 123.369 7.255 RESID 117 (R): HA 4.997 4.997 4.916 0.081 RESID 117 (R): C 173.296 173.296 173.485 -0.189 RESID 117 (R): CA 56.468 56.468 55.692 0.776 RESID 117 (R): CB 31.949 31.949 32.880 -0.931 RESID 117 (R): H 8.250 8.250 7.996 0.254 RESID 118 (N): N 118.226 118.226 119.979 -1.753 RESID 118 (N): HA 6.127 6.127 5.200 0.927 RESID 118 (N): C 173.805 173.805 173.769 0.036 RESID 118 (N): CA 51.759 51.759 52.881 -1.122 RESID 118 (N): CB 41.892 41.892 41.401 0.491 RESID 118 (N): H 7.730 7.730 8.793 -1.063 RESID 119 (V): N 120.477 120.477 124.065 -3.588 RESID 119 (V): HA 4.766 4.766 4.852 -0.086 RESID 119 (V): C 173.809 173.809 174.100 -0.291 RESID 119 (V): CA 60.808 60.808 61.573 -0.765 RESID 119 (V): CB 35.887 35.887 33.517 2.370 RESID 119 (V): H 9.269 9.269 9.204 0.065 RESID 120 (L): N 128.017 128.017 129.629 -1.612 RESID 120 (L): HA 5.350 5.350 5.205 0.145 RESID 120 (L): C 174.606 174.606 174.510 0.096 RESID 120 (L): CA 53.563 53.563 53.528 0.035 RESID 120 (L): CB 46.211 46.211 45.881 0.330 RESID 120 (L): H 8.829 8.829 9.090 -0.261 RESID 121 (I): N 131.629 131.629 127.416 4.213 RESID 121 (I): HA 4.799 4.799 5.180 -0.381 RESID 121 (I): C 174.731 174.731 175.058 -0.327 RESID 121 (I): CA 60.450 60.450 59.026 1.424 RESID 121 (I): CB 41.651 41.651 41.478 0.173 RESID 121 (I): H 9.659 9.659 9.324 0.335 RESID 122 (D): N 124.197 124.197 126.721 -2.524 RESID 122 (D): HA 4.513 4.513 4.832 -0.319 RESID 122 (D): C 177.586 177.586 177.700 -0.114 RESID 122 (D): CA 52.442 52.442 52.711 -0.269 RESID 122 (D): CB 41.476 41.476 42.717 -1.241 RESID 122 (D): H 9.128 9.128 8.835 0.293 RESID 123 (R): N 113.396 113.396 118.434 -5.038 RESID 123 (R): HA 4.186 4.186 4.230 -0.044 RESID 123 (R): C 178.717 178.717 178.017 0.700 RESID 123 (R): CA 58.243 58.243 59.467 -1.224 RESID 123 (R): CB 30.783 30.783 30.348 0.435 RESID 123 (R): H 7.870 7.870 8.634 -0.764 RESID 124 (E): N 117.427 117.427 118.130 -0.703 RESID 124 (E): HA 4.310 4.310 4.147 0.163 RESID 124 (E): C 176.034 176.034 177.184 -1.150 RESID 124 (E): CA 56.164 56.164 56.979 -0.815 RESID 124 (E): CB 30.541 30.541 29.776 0.765 RESID 124 (E): H 8.155 8.155 8.564 -0.409 RESID 125 (G): N 105.681 105.681 106.767 -1.086 RESID 125 (G): C 174.204 174.204 173.702 0.502 RESID 125 (G): CA 45.160 45.160 44.889 0.271 RESID 125 (G): H 8.094 8.094 7.998 0.096 RESID 126 (K): N 122.326 122.326 120.776 1.550 RESID 126 (K): HA 4.647 4.647 5.093 -0.446 RESID 126 (K): C 176.390 176.390 176.282 0.108 RESID 126 (K): CA 55.393 55.393 54.837 0.555 RESID 126 (K): CB 33.569 33.569 34.237 -0.668 RESID 126 (K): H 8.502 8.502 8.487 0.015 RESID 127 (I): N 121.946 121.946 124.834 -2.888 RESID 127 (I): HA 4.048 4.048 4.341 -0.293 RESID 127 (I): C 177.735 177.735 176.540 1.195 RESID 127 (I): CA 63.200 63.200 62.678 0.522 RESID 127 (I): CB 38.106 38.106 36.966 1.140 RESID 127 (I): H 8.739 8.739 9.086 -0.347 RESID 128 (V): N 122.026 122.026 123.875 -1.849 RESID 128 (V): HA 4.695 4.695 4.323 0.372 RESID 128 (V): C 175.968 175.968 175.315 0.653 RESID 128 (V): CA 61.535 61.535 61.981 -0.446 RESID 128 (V): CB 33.996 33.996 32.744 1.252 RESID 128 (V): H 9.397 9.397 8.863 0.534 RESID 129 (K): N 121.635 121.635 121.455 0.180 RESID 129 (K): HA 4.359 4.359 4.536 -0.177 RESID 129 (K): C 172.896 172.896 173.923 -1.027 RESID 129 (K): CA 57.322 57.322 55.209 2.113 RESID 129 (K): CB 36.802 36.802 35.344 1.458 RESID 129 (K): H 7.708 7.708 7.624 0.084 RESID 130 (L): N 126.219 126.219 126.843 -0.624 RESID 130 (L): HA 5.140 5.140 5.226 -0.086 RESID 130 (L): C 176.956 176.956 176.983 -0.027 RESID 130 (L): CA 53.572 53.572 53.423 0.149 RESID 130 (L): CB 44.700 44.700 42.073 2.627 RESID 130 (L): H 8.301 8.301 8.605 -0.304 RESID 131 (T): N 113.484 113.484 120.478 -6.994 RESID 131 (T): HA 5.136 5.136 4.801 0.335 RESID 131 (T): C 175.492 175.492 174.193 1.299 RESID 131 (T): CA 61.033 61.033 61.607 -0.574 RESID 131 (T): CB 70.922 70.922 70.415 0.507 RESID 131 (T): H 9.298 9.298 8.826 0.472 RESID 132 (R): HA 5.150 5.150 4.517 0.633 RESID 132 (R): CA 55.585 55.585 55.850 -0.265 RESID 132 (R): CB 33.035 33.035 30.517 2.518 RESID 133 (L): N 118.967 118.967 118.443 0.524 RESID 133 (L): HA 4.302 4.302 4.080 0.222 RESID 133 (L): CA 56.200 56.200 55.690 0.510 RESID 133 (L): CB 41.616 41.616 39.644 1.972 RESID 133 (L): H 8.167 8.167 8.408 -0.241 RESID 134 (Y): N 124.816 124.816 117.068 7.748 RESID 134 (Y): HA 4.963 4.963 4.155 0.808 RESID 134 (Y): CA 57.154 57.154 58.898 -1.744 RESID 134 (Y): CB 38.948 38.948 37.987 0.961 RESID 134 (Y): H 7.805 7.805 7.731 0.074 RESID 135 (N): HA 4.415 4.415 4.540 -0.125 RESID 135 (N): CA 51.995 51.995 51.434 0.561 RESID 135 (N): CB 40.521 40.521 41.437 -0.916 RESID 136 (E): HA 3.694 3.694 3.697 -0.003 RESID 136 (E): C 178.797 178.797 178.127 0.670 RESID 136 (E): CA 61.052 61.052 60.753 0.299 RESID 136 (E): CB 29.353 29.353 28.841 0.512 RESID 137 (E): N 120.717 120.717 118.727 1.990 RESID 137 (E): HA 4.176 4.176 4.075 0.101 RESID 137 (E): C 179.707 179.707 179.576 0.131 RESID 137 (E): CA 59.800 59.800 59.610 0.190 RESID 137 (E): CB 29.284 29.284 28.975 0.309 RESID 137 (E): H 8.364 8.364 8.628 -0.264 RESID 138 (E): N 122.448 122.448 120.066 2.382 RESID 138 (E): HA 4.190 4.190 4.057 0.133 RESID 138 (E): C 179.927 179.927 178.941 0.986 RESID 138 (E): CA 59.129 59.129 59.349 -0.220 RESID 138 (E): CB 30.064 30.064 29.508 0.556 RESID 138 (E): H 8.448 8.448 9.013 -0.565 RESID 139 (F): N 122.454 122.454 121.155 1.299 RESID 139 (F): HA 4.171 4.171 4.179 -0.008 RESID 139 (F): C 177.370 177.370 177.079 0.291 RESID 139 (F): CA 62.690 62.690 61.614 1.075 RESID 139 (F): CB 39.579 39.579 38.988 0.591 RESID 139 (F): H 8.895 8.895 8.730 0.165 RESID 140 (A): N 120.155 120.155 121.847 -1.692 RESID 140 (A): HA 4.100 4.100 3.760 0.340 RESID 140 (A): C 181.270 181.270 179.433 1.837 RESID 140 (A): CA 55.203 55.203 55.471 -0.268 RESID 140 (A): CB 17.716 17.716 18.136 -0.420 RESID 140 (A): H 8.240 8.240 8.809 -0.569 RESID 141 (S): N 114.095 114.095 115.120 -1.025 RESID 141 (S): HA 4.267 4.267 4.168 0.099 RESID 141 (S): C 176.895 176.895 176.573 0.322 RESID 141 (S): CA 61.291 61.291 62.533 -1.242 RESID 141 (S): CB 62.690 62.690 63.003 -0.313 RESID 141 (S): H 7.835 7.835 8.129 -0.294 RESID 142 (L): N 126.764 126.764 122.866 3.898 RESID 142 (L): HA 3.908 3.908 3.979 -0.071 RESID 142 (L): C 176.876 176.876 178.172 -1.296 RESID 142 (L): CA 58.757 58.757 57.976 0.781 RESID 142 (L): CB 41.653 41.653 41.898 -0.245 RESID 142 (L): H 7.833 7.833 8.199 -0.366 RESID 143 (V): N 119.066 119.066 119.579 -0.513 RESID 143 (V): HA 3.174 3.174 3.381 -0.207 RESID 143 (V): C 178.479 178.479 177.659 0.820 RESID 143 (V): CA 66.864 66.864 67.506 -0.642 RESID 143 (V): CB 32.350 32.350 31.186 1.164 RESID 143 (V): H 8.010 8.010 8.252 -0.242 RESID 144 (Q): N 118.170 118.170 118.184 -0.014 RESID 144 (Q): HA 4.028 4.028 3.858 0.170 RESID 144 (Q): C 178.335 178.335 178.072 0.263 RESID 144 (Q): CA 59.591 59.591 59.307 0.284 RESID 144 (Q): CB 32.906 32.906 28.484 4.422 RESID 144 (Q): H 7.935 7.935 7.677 0.258 RESID 145 (Q): N 119.839 119.839 119.901 -0.062 RESID 145 (Q): HA 4.029 4.029 4.022 0.007 RESID 145 (Q): C 178.686 178.686 178.641 0.045 RESID 145 (Q): CA 59.270 59.270 59.127 0.143 RESID 145 (Q): CB 27.587 27.587 28.631 -1.044 RESID 145 (Q): H 7.986 7.986 8.143 -0.157 RESID 146 (I): N 119.900 119.900 120.018 -0.118 RESID 146 (I): HA 3.345 3.345 3.648 -0.303 RESID 146 (I): C 177.393 177.393 177.911 -0.518 RESID 146 (I): CA 66.902 66.902 65.445 1.457 RESID 146 (I): CB 38.281 38.281 37.823 0.458 RESID 146 (I): H 8.171 8.171 8.556 -0.385 RESID 147 (N): N 116.163 116.163 117.678 -1.515 RESID 147 (N): HA 4.196 4.196 4.478 -0.282 RESID 147 (N): C 179.035 179.035 177.600 1.435 RESID 147 (N): CA 56.348 56.348 56.103 0.244 RESID 147 (N): CB 38.062 38.062 37.924 0.138 RESID 147 (N): H 7.896 7.896 8.173 -0.277 RESID 148 (E): N 118.645 118.645 120.666 -2.021 RESID 148 (E): HA 3.970 3.970 4.122 -0.152 RESID 148 (E): C 179.964 179.964 178.746 1.218 RESID 148 (E): CA 59.340 59.340 59.192 0.148 RESID 148 (E): CB 29.572 29.572 29.795 -0.223 RESID 148 (E): H 8.311 8.311 8.258 0.053 RESID 149 (M): N 119.218 119.218 118.680 0.538 RESID 149 (M): HA 4.140 4.140 4.220 -0.080 RESID 149 (M): C 179.419 179.419 177.817 1.602 RESID 149 (M): CA 59.040 59.040 58.709 0.331 RESID 149 (M): CB 35.293 35.293 32.765 2.528 RESID 149 (M): H 8.527 8.527 7.993 0.534 RESID 150 (L): N 118.078 118.078 115.821 2.257 RESID 150 (L): HA 4.245 4.245 4.268 -0.023 RESID 150 (L): C 178.141 178.141 178.963 -0.822 RESID 150 (L): CA 55.824 55.824 56.194 -0.370 RESID 150 (L): CB 41.533 41.533 41.320 0.213 RESID 150 (L): H 7.917 7.917 7.804 0.113 RESID 151 (K): N 120.096 120.096 118.624 1.472 RESID 151 (K): HA 4.181 4.181 4.346 -0.165 RESID 151 (K): C 177.029 177.029 176.628 0.401 RESID 151 (K): CA 57.490 57.490 56.169 1.321 RESID 151 (K): CB 32.921 32.921 34.010 -1.089 RESID 151 (K): H 7.466 7.466 7.761 -0.295 RESID 152 (E): N 120.188 120.188 119.001 1.187 RESID 152 (E): HA 4.264 4.264 4.068 0.196 RESID 152 (E): C 177.259 177.259 175.670 1.589 RESID 152 (E): CA 57.070 57.070 56.466 0.604 RESID 152 (E): CB 30.385 30.385 29.792 0.593 RESID 152 (E): H 7.820 7.820 8.740 -0.920 RESID 153 (G): N 109.046 109.046 114.128 -5.082 RESID 153 (G): C 174.204 174.204 174.598 -0.394 RESID 153 (G): CA 45.327 45.327 45.414 -0.087 RESID 153 (G): H 8.278 8.278 8.790 -0.512 RESID 158 (H): HA 4.606 4.606 4.781 -0.175 RESID 158 (H): C 174.423 174.423 174.613 -0.190 RESID 158 (H): CA 56.235 56.235 56.031 0.204 RESID 158 (H): CB 31.028 31.028 30.523 0.504 N HA C CA CB H RESID 4 (G): ----- ----- 0.390 0.987 ----- ----- RESID 5 (Y): -4.943 0.090 1.449 1.089 0.505 -0.420 RESID 6 (I): -4.419 0.239 -0.001 -0.732 -0.104 0.297 RESID 7 (V): -5.307 0.452 0.150 -1.955 1.153 -0.696 RESID 8 (R): 2.838 -0.048 -0.188 0.092 2.066 -0.032 RESID 9 (I): -3.541 -0.552 0.316 -0.548 -0.296 0.171 RESID 10 (G): -0.069 ----- 0.196 0.085 ----- -0.127 RESID 11 (E): -1.776 -0.097 0.762 0.767 0.574 -0.124 RESID 12 (M): -3.861 0.145 0.894 -0.858 -0.853 -0.070 RESID 13 (A): -0.128 -0.063 0.341 0.137 -0.455 -0.186 RESID 14 (P): ----- -0.039 0.433 0.533 1.349 ----- RESID 15 (D): 1.107 0.266 0.686 -1.135 -0.142 0.017 RESID 16 (F): -4.715 -0.041 -0.794 0.698 -0.969 0.536 RESID 17 (T): -1.048 0.203 -1.461 0.063 1.947 -0.086 RESID 18 (I): 0.773 0.434 -1.791 -0.435 2.597 0.750 RESID 19 (T): 0.919 -0.135 -0.160 0.293 -0.274 0.456 RESID 20 (L): -1.181 0.293 1.535 0.170 -0.746 0.239 RESID 21 (T): -3.422 -0.209 -0.373 -0.421 -0.052 0.066 RESID 22 (D): -1.046 0.000 0.817 -0.625 0.284 -0.416 RESID 23 (G): 0.350 ----- 0.820 0.236 ----- 0.243 RESID 24 (K): -0.872 0.105 -0.884 0.655 1.740 0.023 RESID 25 (Q): -5.477 0.558 1.356 -1.002 2.119 -0.198 RESID 26 (V): -3.257 -0.070 0.463 1.581 0.452 -0.105 RESID 27 (T): -1.097 0.488 0.420 -1.278 0.798 -0.466 RESID 28 (L): 5.995 -0.140 1.853 1.866 -2.147 -0.229 RESID 29 (S): -0.104 -0.200 1.793 0.019 -1.441 1.333 RESID 30 (S): 2.445 0.078 -0.139 -0.173 -0.307 0.070 RESID 31 (L): 0.783 -0.030 -0.941 -0.928 -0.564 0.439 RESID 32 (R): 0.391 0.436 0.014 0.232 -0.457 -0.508 RESID 33 (G): 3.515 ----- -0.286 -0.941 ----- 0.164 RESID 34 (K): 1.340 -0.908 -1.312 0.937 -2.122 0.748 RESID 35 (V): 3.369 -0.343 0.123 0.822 1.353 -0.027 RESID 36 (V): -1.260 0.030 0.209 -0.328 2.031 -0.310 RESID 37 (M): -1.828 0.243 -0.080 -0.324 0.369 -0.298 RESID 38 (L): -3.649 -0.014 0.400 0.252 1.429 -0.091 RESID 39 (Q): 2.736 0.363 0.856 0.571 -1.789 0.227 RESID 40 (F): 3.216 -0.359 -0.856 1.959 -0.873 0.122 RESID 41 (T): 1.843 0.485 -1.616 0.481 -0.078 -0.278 RESID 42 (A): -1.278 -0.472 0.961 1.758 -0.032 -0.593 RESID 43 (S): -2.116 -1.572 0.286 -0.462 -0.220 1.066 RESID 44 (W): 0.008 -0.085 1.185 -1.499 1.327 -0.744 RESID 45 (C): 3.649 -0.089 0.618 1.197 -0.819 -0.391 RESID 46 (G): ----- ----- ----- 1.052 ----- ----- RESID 47 (V): ----- -0.024 ----- 1.465 -0.349 ----- RESID 48 (C): ----- -0.297 1.967 1.737 1.957 ----- RESID 49 (R): -3.152 -0.160 1.328 1.571 0.971 -0.191 RESID 50 (K): 0.394 -0.022 -0.287 -0.708 -0.263 -0.182 RESID 51 (E): -1.761 0.221 0.384 -0.901 1.216 0.420 RESID 52 (M): -1.260 -0.551 -1.826 2.726 3.049 -0.484 RESID 53 (P): ----- -0.100 -0.206 0.247 0.282 ----- RESID 54 (F): -3.001 0.269 0.431 -1.371 -0.030 -0.283 RESID 55 (I): 2.406 -0.232 0.914 0.526 -0.410 -1.027 RESID 56 (E): 0.831 0.350 -1.506 -0.701 0.030 0.565 RESID 57 (K): -4.447 0.135 -1.635 0.376 1.303 -0.269 RESID 58 (D): -1.049 0.038 -0.601 0.918 -0.227 0.361 RESID 59 (I): -3.147 -0.062 -0.316 2.707 1.400 -0.709 RESID 60 (W): -1.508 0.322 -0.676 0.268 0.070 0.536 RESID 61 (L): -3.818 -0.456 1.037 0.287 0.265 0.400 RESID 62 (K): -3.063 -0.145 0.972 -0.612 -0.921 -1.314 RESID 63 (H): 0.907 0.401 1.707 -0.253 0.521 -0.276 RESID 64 (K): 2.121 1.341 0.963 -0.006 -1.613 0.179 RESID 65 (D): -1.812 0.034 -2.241 -0.967 -2.194 -0.015 RESID 66 (N): 5.372 0.319 0.910 -1.305 1.117 -0.264 RESID 67 (A): 12.076 0.340 1.468 0.103 0.294 0.242 RESID 68 (D): 1.234 0.070 -0.913 -0.134 -2.376 1.056 RESID 69 (F): -3.219 0.527 0.897 0.062 1.451 -0.086 RESID 70 (A): -1.617 -0.430 -2.639 1.276 2.309 -0.622 RESID 71 (L): -4.608 0.230 -0.460 -0.257 2.849 -1.444 RESID 72 (I): -2.790 -0.099 0.350 1.811 3.209 -0.700 RESID 73 (G): -1.384 ----- -0.237 0.137 ----- 0.535 RESID 74 (I): -1.273 -0.774 -0.192 1.132 -0.901 0.231 RESID 75 (D): 0.275 0.094 -0.493 -1.579 -1.673 0.226 RESID 76 (R): 3.698 0.173 -3.120 -0.260 2.192 0.765 RESID 77 (D): 10.021 -0.224 -2.046 0.818 2.008 -0.292 RESID 78 (E): -5.679 0.417 -0.758 0.334 3.511 -0.168 RESID 79 (P): ----- 0.017 -0.275 -0.224 0.344 ----- RESID 80 (L): 0.805 0.017 -0.871 -0.276 0.950 0.464 RESID 81 (E): -1.917 -0.094 1.167 1.557 0.499 0.596 RESID 82 (K): -1.448 -0.002 0.528 -0.320 0.785 -0.123 RESID 83 (V): 1.881 -0.137 -0.410 0.449 -0.219 -0.533 RESID 84 (L): 0.739 0.034 2.161 0.049 1.150 -0.023 RESID 85 (A): -1.828 0.148 1.098 -0.030 -0.211 -0.013 RESID 86 (F): 3.425 0.807 2.464 -4.272 -0.042 -0.255 RESID 87 (A): 2.898 -0.362 0.660 0.467 -1.303 0.299 RESID 88 (K): 0.025 0.013 1.282 0.631 0.429 -0.296 RESID 89 (S): -1.102 -0.169 2.423 1.137 0.003 0.800 RESID 90 (T): -0.734 -0.130 0.874 1.273 -0.534 -0.022 RESID 91 (G): -0.912 ----- 1.452 1.128 ----- -0.406 RESID 92 (V): -9.472 0.971 3.259 -2.511 2.391 -1.262 RESID 93 (T): -0.329 0.139 1.412 -0.616 0.711 1.637 RESID 94 (Y): 3.367 -0.641 -1.450 -0.143 -3.042 -0.462 RESID 95 (P): ----- -0.238 -0.478 0.942 0.362 ----- RESID 96 (L): -1.788 -0.067 -0.702 -0.818 0.637 0.026 RESID 97 (G): -0.838 ----- -0.726 0.544 ----- 0.116 RESID 98 (L): 1.439 -0.749 0.947 1.610 -0.963 -0.281 RESID 99 (D): -4.449 0.319 1.237 0.331 -0.322 -0.250 RESID 100 (P): ----- 0.290 2.394 0.767 0.547 ----- RESID 101 (G): 1.757 ----- -0.682 1.225 ----- -0.431 RESID 102 (A): -4.218 0.290 -1.046 -0.257 0.764 0.233 RESID 103 (D): 0.736 -0.092 1.253 1.263 -0.209 -1.554 RESID 104 (I): 6.104 -0.112 1.616 3.680 -0.312 2.800 RESID 105 (F): 4.255 -0.192 1.324 1.534 -0.896 0.331 RESID 106 (A): -4.152 0.203 0.756 -0.981 0.713 0.843 RESID 107 (K): -0.364 0.102 -1.261 0.264 0.927 0.295 RESID 108 (Y): -0.324 -0.196 1.440 -0.012 -0.365 0.398 RESID 109 (A): 6.792 -0.106 -0.143 0.281 0.405 0.679 RESID 110 (L): -2.122 -0.128 0.486 -0.642 -0.248 -0.669 RESID 111 (R): -2.031 -0.437 0.444 1.597 -0.047 -0.050 RESID 112 (D): -1.846 -0.004 -0.053 -0.707 -0.891 0.152 RESID 113 (A): -0.661 -0.112 0.891 0.604 3.544 -0.161 RESID 114 (G): ----- ----- ----- 0.260 ----- ----- RESID 115 (I): 1.946 -0.051 ----- -1.032 0.244 -0.159 RESID 116 (T): -10.460 -0.552 ----- -1.036 0.918 -1.172 RESID 117 (R): 7.255 0.081 -0.189 0.776 -0.931 0.254 RESID 118 (N): -1.753 0.927 0.036 -1.122 0.491 -1.063 RESID 119 (V): -3.588 -0.086 -0.291 -0.765 2.370 0.065 RESID 120 (L): -1.612 0.145 0.096 0.035 0.330 -0.261 RESID 121 (I): 4.213 -0.381 -0.327 1.424 0.173 0.335 RESID 122 (D): -2.524 -0.319 -0.114 -0.269 -1.241 0.293 RESID 123 (R): -5.038 -0.044 0.700 -1.224 0.435 -0.764 RESID 124 (E): -0.703 0.163 -1.150 -0.815 0.765 -0.409 RESID 125 (G): -1.086 ----- 0.502 0.271 ----- 0.096 RESID 126 (K): 1.550 -0.446 0.108 0.555 -0.668 0.015 RESID 127 (I): -2.888 -0.293 1.195 0.522 1.140 -0.347 RESID 128 (V): -1.849 0.372 0.653 -0.446 1.252 0.534 RESID 129 (K): 0.180 -0.177 -1.027 2.113 1.458 0.084 RESID 130 (L): -0.624 -0.086 -0.027 0.149 2.627 -0.304 RESID 131 (T): -6.994 0.335 1.299 -0.574 0.507 0.472 RESID 132 (R): ----- 0.633 ----- -0.265 2.518 ----- RESID 133 (L): 0.524 0.222 ----- 0.510 1.972 -0.241 RESID 134 (Y): 7.748 0.808 ----- -1.744 0.961 0.074 RESID 135 (N): ----- -0.125 ----- 0.561 -0.916 ----- RESID 136 (E): ----- -0.003 0.670 0.299 0.512 ----- RESID 137 (E): 1.990 0.101 0.131 0.190 0.309 -0.264 RESID 138 (E): 2.382 0.133 0.986 -0.220 0.556 -0.565 RESID 139 (F): 1.299 -0.008 0.291 1.075 0.591 0.165 RESID 140 (A): -1.692 0.340 1.837 -0.268 -0.420 -0.569 RESID 141 (S): -1.025 0.099 0.322 -1.242 -0.313 -0.294 RESID 142 (L): 3.898 -0.071 -1.296 0.781 -0.245 -0.366 RESID 143 (V): -0.513 -0.207 0.820 -0.642 1.164 -0.242 RESID 144 (Q): -0.014 0.170 0.263 0.284 4.422 0.258 RESID 145 (Q): -0.062 0.007 0.045 0.143 -1.044 -0.157 RESID 146 (I): -0.118 -0.303 -0.518 1.457 0.458 -0.385 RESID 147 (N): -1.515 -0.282 1.435 0.244 0.138 -0.277 RESID 148 (E): -2.021 -0.152 1.218 0.148 -0.223 0.053 RESID 149 (M): 0.538 -0.080 1.602 0.331 2.528 0.534 RESID 150 (L): 2.257 -0.023 -0.822 -0.370 0.213 0.113 RESID 151 (K): 1.472 -0.165 0.401 1.321 -1.089 -0.295 RESID 152 (E): 1.187 0.196 1.589 0.604 0.593 -0.920 RESID 153 (G): -5.082 ----- -0.394 -0.087 ----- -0.512 RESID 158 (H): ----- -0.175 -0.190 0.204 0.504 ----- DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 137 Average Difference: 0.361 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 164 Average Difference: -0.023 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 142 Average Difference: -0.246 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 152 Average Difference: -0.183 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 140 Average Difference: -0.397 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 137 Average Difference: 0.041 +/- 0.570 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.771 -0.841 RESID 3 (L): CA 58.669 58.669 54.013 4.656 RESID 3 (L): CB 42.010 42.010 40.477 1.533 RESID 4 (G): C 173.604 173.604 173.877 -0.273 RESID 4 (G): CA 46.072 46.072 45.648 0.424 RESID 5 (Y): N 116.195 116.195 120.093 -3.898 RESID 5 (Y): HA 4.769 4.769 4.538 0.231 RESID 5 (Y): C 177.898 177.898 176.809 1.089 RESID 5 (Y): CA 60.102 60.102 58.410 1.692 RESID 5 (Y): CB 39.615 39.615 38.117 1.498 RESID 5 (Y): H 7.849 7.849 7.721 0.128 RESID 6 (I): N 115.338 115.338 121.802 -6.464 RESID 6 (I): HA 4.514 4.514 4.325 0.189 RESID 6 (I): C 175.977 175.977 175.725 0.252 RESID 6 (I): CA 61.623 61.623 62.687 -1.064 RESID 6 (I): CB 38.270 38.270 39.007 -0.737 RESID 6 (I): H 8.687 8.687 8.199 0.488 RESID 7 (V): N 113.122 113.122 120.993 -7.871 RESID 7 (V): HA 4.730 4.730 4.440 0.290 RESID 7 (V): C 174.331 174.331 174.985 -0.654 RESID 7 (V): CA 58.867 58.867 60.996 -2.129 RESID 7 (V): CB 34.475 34.475 33.572 0.903 RESID 7 (V): H 6.845 6.845 7.499 -0.654 RESID 8 (R): N 117.597 117.597 125.147 -7.550 RESID 8 (R): HA 4.539 4.539 4.685 -0.146 RESID 8 (R): C 175.618 175.618 175.484 0.134 RESID 8 (R): CA 53.717 53.717 53.605 0.112 RESID 8 (R): CB 34.126 34.126 32.697 1.429 RESID 8 (R): H 7.978 7.978 8.202 -0.224 RESID 9 (I): N 118.377 118.377 121.307 -2.930 RESID 9 (I): HA 3.465 3.465 3.860 -0.395 RESID 9 (I): C 177.771 177.771 177.544 0.227 RESID 9 (I): CA 62.350 62.350 62.898 -0.548 RESID 9 (I): CB 37.049 37.049 37.513 -0.464 RESID 9 (I): H 8.085 8.085 8.523 -0.438 RESID 10 (G): N 115.204 115.204 115.635 -0.431 RESID 10 (G): C 174.235 174.235 173.740 0.495 RESID 10 (G): CA 44.763 44.763 44.811 -0.048 RESID 10 (G): H 9.149 9.149 9.138 0.011 RESID 11 (E): N 119.157 119.157 121.043 -1.886 RESID 11 (E): HA 4.392 4.392 4.577 -0.185 RESID 11 (E): C 176.729 176.729 175.718 1.011 RESID 11 (E): CA 55.108 55.108 54.027 1.081 RESID 11 (E): CB 31.473 31.473 30.901 0.572 RESID 11 (E): H 7.631 7.631 7.626 0.005 RESID 12 (M): N 119.646 119.646 121.776 -2.130 RESID 12 (M): HA 4.593 4.593 4.542 0.051 RESID 12 (M): C 177.162 177.162 176.534 0.628 RESID 12 (M): CA 54.475 54.475 53.992 0.483 RESID 12 (M): CB 30.749 30.749 31.542 -0.793 RESID 12 (M): H 8.566 8.566 8.529 0.037 RESID 13 (A): N 129.735 129.735 129.739 -0.004 RESID 13 (A): HA 4.293 4.293 4.550 -0.257 RESID 13 (A): C 175.992 175.992 175.649 0.343 RESID 13 (A): CA 50.676 50.676 50.232 0.444 RESID 13 (A): CB 18.125 18.125 18.760 -0.635 RESID 13 (A): H 8.626 8.626 8.846 -0.220 RESID 14 (P): HA 4.253 4.253 4.310 -0.057 RESID 14 (P): C 176.066 176.066 175.461 0.605 RESID 14 (P): CA 63.478 63.478 62.724 0.754 RESID 14 (P): CB 32.987 32.987 32.205 0.782 RESID 15 (D): N 123.075 123.075 122.140 0.935 RESID 15 (D): HA 4.700 4.700 4.494 0.206 RESID 15 (D): C 176.067 176.067 175.602 0.465 RESID 15 (D): CA 53.628 53.628 54.751 -1.123 RESID 15 (D): CB 41.613 41.613 41.454 0.159 RESID 15 (D): H 8.373 8.373 8.434 -0.061 RESID 16 (F): N 114.256 114.256 118.416 -4.160 RESID 16 (F): HA 4.869 4.869 5.003 -0.134 RESID 16 (F): C 173.028 173.028 173.434 -0.406 RESID 16 (F): CA 56.721 56.721 55.463 1.258 RESID 16 (F): CB 40.560 40.560 42.143 -1.583 RESID 16 (F): H 7.950 7.950 7.638 0.312 RESID 17 (T): N 116.459 116.459 116.650 -0.191 RESID 17 (T): HA 5.244 5.244 5.489 -0.245 RESID 17 (T): C 172.722 172.722 173.591 -0.869 RESID 17 (T): CA 62.061 62.061 62.019 0.042 RESID 17 (T): CB 70.882 70.882 70.105 0.777 RESID 17 (T): H 8.596 8.596 8.591 0.005 RESID 18 (I): N 128.165 128.165 127.575 0.590 RESID 18 (I): HA 4.995 4.995 4.619 0.376 RESID 18 (I): C 172.309 172.309 173.855 -1.546 RESID 18 (I): CA 59.123 59.123 59.215 -0.091 RESID 18 (I): CB 43.984 43.984 41.618 2.366 RESID 18 (I): H 9.574 9.574 9.050 0.524 RESID 19 (T): N 124.473 124.473 124.444 0.029 RESID 19 (T): HA 4.821 4.821 4.631 0.190 RESID 19 (T): C 174.104 174.104 174.523 -0.419 RESID 19 (T): CA 62.316 62.316 62.808 -0.492 RESID 19 (T): CB 69.287 69.287 68.650 0.637 RESID 19 (T): H 9.081 9.081 8.779 0.302 RESID 20 (L): N 125.167 125.167 127.525 -2.358 RESID 20 (L): HA 5.082 5.082 4.768 0.314 RESID 20 (L): C 181.023 181.023 179.413 1.610 RESID 20 (L): CA 54.191 54.191 54.782 -0.591 RESID 20 (L): CB 42.219 42.219 42.620 -0.401 RESID 20 (L): H 9.227 9.227 8.994 0.233 RESID 21 (T): N 109.887 109.887 114.123 -4.236 RESID 21 (T): HA 3.831 3.831 3.998 -0.167 RESID 21 (T): C 174.716 174.716 175.132 -0.416 RESID 21 (T): CA 64.992 64.992 65.783 -0.791 RESID 21 (T): CB 68.529 68.529 68.655 -0.126 RESID 21 (T): H 8.603 8.603 8.590 0.013 RESID 22 (D): N 117.311 117.311 118.052 -0.741 RESID 22 (D): HA 4.594 4.594 4.625 -0.031 RESID 22 (D): C 177.771 177.771 176.902 0.869 RESID 22 (D): CA 53.173 53.173 53.486 -0.313 RESID 22 (D): CB 40.449 40.449 39.938 0.511 RESID 22 (D): H 7.530 7.530 7.945 -0.415 RESID 23 (G): N 108.847 108.847 109.071 -0.224 RESID 23 (G): C 174.806 174.806 173.990 0.816 RESID 23 (G): CA 45.028 45.028 44.936 0.092 RESID 23 (G): H 8.203 8.203 7.980 0.223 RESID 24 (K): N 122.092 122.092 121.919 0.173 RESID 24 (K): HA 4.267 4.267 4.256 0.011 RESID 24 (K): C 175.350 175.350 175.874 -0.524 RESID 24 (K): CA 57.060 57.060 55.775 1.285 RESID 24 (K): CB 33.271 33.271 32.232 1.039 RESID 24 (K): H 7.881 7.881 8.007 -0.126 RESID 25 (Q): N 119.585 119.585 125.514 -5.929 RESID 25 (Q): HA 5.561 5.561 5.268 0.293 RESID 25 (Q): C 176.631 176.631 175.697 0.934 RESID 25 (Q): CA 54.572 54.572 54.962 -0.390 RESID 25 (Q): CB 31.621 31.621 29.654 1.967 RESID 25 (Q): H 8.365 8.365 8.661 -0.296 RESID 26 (V): N 123.115 123.115 122.492 0.623 RESID 26 (V): HA 4.466 4.466 4.567 -0.101 RESID 26 (V): C 174.390 174.390 174.526 -0.136 RESID 26 (V): CA 61.142 61.142 59.624 1.518 RESID 26 (V): CB 35.962 35.962 33.613 2.349 RESID 26 (V): H 9.069 9.069 8.788 0.281 RESID 27 (T): N 122.509 122.509 119.431 3.078 RESID 27 (T): HA 5.437 5.437 5.124 0.313 RESID 27 (T): C 176.330 176.330 175.938 0.392 RESID 27 (T): CA 60.068 60.068 60.504 -0.436 RESID 27 (T): CB 70.655 70.655 71.076 -0.421 RESID 27 (T): H 8.256 8.256 8.223 0.033 RESID 28 (L): N 131.816 131.816 125.623 6.193 RESID 28 (L): HA 3.607 3.607 3.775 -0.168 RESID 28 (L): C 180.093 180.093 178.456 1.637 RESID 28 (L): CA 59.264 59.264 57.784 1.480 RESID 28 (L): CB 39.396 39.396 41.409 -2.013 RESID 28 (L): H 8.311 8.311 8.368 -0.057 RESID 29 (S): N 114.727 114.727 114.755 -0.028 RESID 29 (S): HA 4.003 4.003 4.204 -0.201 RESID 29 (S): C 177.762 177.762 176.420 1.342 RESID 29 (S): CA 60.896 60.896 60.995 -0.099 RESID 29 (S): CB 61.091 61.091 62.562 -1.471 RESID 29 (S): H 9.491 9.491 8.060 1.431 RESID 30 (S): N 119.100 119.100 116.932 2.168 RESID 30 (S): HA 4.476 4.476 4.350 0.126 RESID 30 (S): C 175.104 175.104 174.756 0.348 RESID 30 (S): CA 60.661 60.661 60.275 0.386 RESID 30 (S): CB 63.174 63.174 63.560 -0.386 RESID 30 (S): H 7.878 7.878 7.819 0.059 RESID 31 (L): N 121.415 121.415 120.438 0.977 RESID 31 (L): HA 4.258 4.258 4.440 -0.182 RESID 31 (L): C 175.710 175.710 176.090 -0.380 RESID 31 (L): CA 53.804 53.804 53.726 0.078 RESID 31 (L): CB 41.285 41.285 42.142 -0.857 RESID 31 (L): H 8.026 8.026 7.588 0.438 RESID 32 (R): N 119.061 119.061 119.990 -0.929 RESID 32 (R): HA 4.411 4.411 4.173 0.238 RESID 32 (R): C 177.585 177.585 176.992 0.593 RESID 32 (R): CA 57.590 57.590 56.274 1.316 RESID 32 (R): CB 29.497 29.497 29.790 -0.293 RESID 32 (R): H 6.788 6.788 7.437 -0.649 RESID 33 (G): N 114.033 114.033 112.205 1.828 RESID 33 (G): C 173.456 173.456 173.539 -0.083 RESID 33 (G): CA 44.684 44.684 45.365 -0.681 RESID 33 (G): H 9.120 9.120 8.941 0.179 RESID 34 (K): N 120.270 120.270 118.863 1.407 RESID 34 (K): HA 4.606 4.606 4.839 -0.233 RESID 34 (K): C 175.350 175.350 175.779 -0.429 RESID 34 (K): CA 54.786 54.786 54.344 0.442 RESID 34 (K): CB 34.125 34.125 34.477 -0.352 RESID 34 (K): H 8.146 8.146 7.474 0.672 RESID 35 (V): N 122.059 122.059 124.877 -2.818 RESID 35 (V): HA 4.020 4.020 4.343 -0.323 RESID 35 (V): C 174.699 174.699 174.298 0.401 RESID 35 (V): CA 63.108 63.108 61.382 1.726 RESID 35 (V): CB 33.022 33.022 32.472 0.550 RESID 35 (V): H 8.757 8.757 8.974 -0.217 RESID 36 (V): N 125.815 125.815 130.619 -4.804 RESID 36 (V): HA 4.856 4.856 4.231 0.625 RESID 36 (V): C 174.622 174.622 174.560 0.062 RESID 36 (V): CA 60.078 60.078 61.173 -1.095 RESID 36 (V): CB 35.605 35.605 31.248 4.357 RESID 36 (V): H 8.485 8.485 8.470 0.015 RESID 37 (M): N 126.478 126.478 129.187 -2.709 RESID 37 (M): HA 5.383 5.383 4.956 0.427 RESID 37 (M): C 173.473 173.473 173.756 -0.283 RESID 37 (M): CA 53.661 53.661 54.363 -0.702 RESID 37 (M): CB 35.948 35.948 34.809 1.139 RESID 37 (M): H 8.694 8.694 9.006 -0.312 RESID 38 (L): N 124.275 124.275 127.087 -2.812 RESID 38 (L): HA 5.100 5.100 4.785 0.315 RESID 38 (L): C 175.828 175.828 174.935 0.893 RESID 38 (L): CA 52.144 52.144 53.788 -1.644 RESID 38 (L): CB 42.898 42.898 43.544 -0.646 RESID 38 (L): H 9.181 9.181 9.229 -0.048 RESID 39 (Q): N 124.390 124.390 123.526 0.864 RESID 39 (Q): HA 5.369 5.369 4.734 0.635 RESID 39 (Q): C 175.696 175.696 174.109 1.587 RESID 39 (Q): CA 54.025 54.025 53.972 0.053 RESID 39 (Q): CB 28.735 28.735 31.574 -2.839 RESID 39 (Q): H 8.325 8.325 8.660 -0.335 RESID 40 (F): N 128.800 128.800 129.110 -0.310 RESID 40 (F): HA 5.182 5.182 5.345 -0.163 RESID 40 (F): C 175.432 175.432 175.224 0.208 RESID 40 (F): CA 59.370 59.370 57.419 1.951 RESID 40 (F): CB 39.256 39.256 39.279 -0.023 RESID 40 (F): H 8.899 8.899 9.230 -0.331 RESID 41 (T): N 117.616 117.616 117.088 0.528 RESID 41 (T): HA 5.274 5.274 4.763 0.511 RESID 41 (T): C 170.795 170.795 172.328 -1.533 RESID 41 (T): CA 59.448 59.448 58.850 0.598 RESID 41 (T): CB 70.892 70.892 71.593 -0.701 RESID 41 (T): H 8.589 8.589 8.779 -0.190 RESID 42 (A): N 122.005 122.005 122.964 -0.959 RESID 42 (A): HA 4.162 4.162 4.639 -0.477 RESID 42 (A): C 177.618 177.618 176.994 0.624 RESID 42 (A): CA 52.454 52.454 50.282 2.172 RESID 42 (A): CB 20.704 20.704 21.153 -0.449 RESID 42 (A): H 7.201 7.201 8.101 -0.900 RESID 43 (S): N 117.426 117.426 117.760 -0.334 RESID 43 (S): HA 1.542 1.542 2.744 -1.202 RESID 43 (S): C 174.845 174.845 173.989 0.856 RESID 43 (S): CA 60.202 60.202 60.149 0.053 RESID 43 (S): CB 63.040 63.040 63.122 -0.082 RESID 43 (S): H 9.472 9.472 8.223 1.249 RESID 44 (W): N 116.512 116.512 115.680 0.832 RESID 44 (W): HA 4.495 4.495 4.783 -0.288 RESID 44 (W): C 176.297 176.297 175.220 1.077 RESID 44 (W): CA 53.405 53.405 53.762 -0.357 RESID 44 (W): CB 29.450 29.450 28.898 0.552 RESID 44 (W): H 6.345 6.345 6.201 0.144 RESID 45 (C): N 125.015 125.015 122.189 2.826 RESID 45 (C): HA 4.501 4.501 4.645 -0.144 RESID 45 (C): C 176.409 176.409 175.756 0.653 RESID 45 (C): CA 58.904 58.904 57.761 1.143 RESID 45 (C): CB 28.203 28.203 28.882 -0.679 RESID 45 (C): H 6.982 6.982 7.521 -0.539 RESID 46 (G): CA 47.225 47.225 46.453 0.772 RESID 47 (V): HA 3.804 3.804 3.758 0.046 RESID 47 (V): CA 66.661 66.661 65.662 0.999 RESID 47 (V): CB 31.506 31.506 31.634 -0.128 RESID 48 (C): HA 3.875 3.875 4.251 -0.376 RESID 48 (C): C 177.961 177.961 176.596 1.365 RESID 48 (C): CA 65.053 65.053 62.687 2.366 RESID 48 (C): CB 28.741 28.741 27.306 1.435 RESID 49 (R): N 115.039 115.039 117.825 -2.786 RESID 49 (R): HA 3.898 3.898 4.112 -0.214 RESID 49 (R): C 177.871 177.871 176.714 1.157 RESID 49 (R): CA 59.837 59.837 58.091 1.746 RESID 49 (R): CB 30.585 30.585 29.753 0.832 RESID 49 (R): H 7.658 7.658 7.501 0.157 RESID 50 (K): N 117.909 117.909 118.179 -0.270 RESID 50 (K): HA 4.098 4.098 4.110 -0.012 RESID 50 (K): C 177.723 177.723 177.454 0.269 RESID 50 (K): CA 58.198 58.198 58.436 -0.238 RESID 50 (K): CB 32.803 32.803 32.447 0.356 RESID 50 (K): H 7.385 7.385 7.447 -0.062 RESID 51 (E): N 117.196 117.196 120.256 -3.060 RESID 51 (E): HA 3.453 3.453 3.846 -0.393 RESID 51 (E): C 179.194 179.194 178.961 0.233 RESID 51 (E): CA 57.754 57.754 59.603 -1.849 RESID 51 (E): CB 29.825 29.825 29.676 0.149 RESID 51 (E): H 7.764 7.764 7.489 0.275 RESID 52 (M): N 118.785 118.785 117.741 1.044 RESID 52 (M): HA 3.979 3.979 4.608 -0.629 RESID 52 (M): C 174.346 174.346 176.242 -1.896 RESID 52 (M): CA 62.384 62.384 61.516 0.868 RESID 52 (M): CB 32.805 32.805 30.833 1.972 RESID 52 (M): H 8.100 8.100 8.644 -0.544 RESID 53 (P): HA 4.299 4.299 4.243 0.056 RESID 53 (P): C 179.242 179.242 179.428 -0.186 RESID 53 (P): CA 65.708 65.708 66.327 -0.619 RESID 53 (P): CB 31.570 31.570 31.479 0.091 RESID 54 (F): N 116.067 116.067 117.343 -1.276 RESID 54 (F): HA 4.372 4.372 4.248 0.124 RESID 54 (F): C 178.283 178.283 178.159 0.124 RESID 54 (F): CA 61.249 61.249 62.939 -1.690 RESID 54 (F): CB 38.366 38.366 38.472 -0.106 RESID 54 (F): H 7.251 7.251 7.937 -0.686 RESID 55 (I): N 122.051 122.051 120.016 2.035 RESID 55 (I): HA 3.746 3.746 3.974 -0.228 RESID 55 (I): C 179.005 179.005 178.094 0.911 RESID 55 (I): CA 66.678 66.678 66.086 0.592 RESID 55 (I): CB 37.449 37.449 37.885 -0.436 RESID 55 (I): H 7.935 7.935 9.040 -1.105 RESID 56 (E): N 120.941 120.941 120.982 -0.041 RESID 56 (E): HA 4.578 4.578 4.313 0.265 RESID 56 (E): C 177.034 177.034 178.334 -1.300 RESID 56 (E): CA 59.607 59.607 60.151 -0.545 RESID 56 (E): CB 29.640 29.640 29.309 0.331 RESID 56 (E): H 8.657 8.657 8.790 -0.133 RESID 57 (K): N 114.712 114.712 118.294 -3.582 RESID 57 (K): HA 4.165 4.165 4.069 0.096 RESID 57 (K): C 177.831 177.831 179.455 -1.624 RESID 57 (K): CA 59.905 59.905 59.508 0.397 RESID 57 (K): CB 33.873 33.873 32.650 1.223 RESID 57 (K): H 7.719 7.719 8.187 -0.468 RESID 58 (D): N 114.953 114.953 116.471 -1.518 RESID 58 (D): HA 4.843 4.843 4.828 0.015 RESID 58 (D): C 176.515 176.515 176.681 -0.166 RESID 58 (D): CA 56.125 56.125 55.125 1.000 RESID 58 (D): CB 42.087 42.087 42.358 -0.271 RESID 58 (D): H 8.783 8.783 8.561 0.222 RESID 59 (I): N 115.807 115.807 119.183 -3.376 RESID 59 (I): HA 4.268 4.268 4.314 -0.046 RESID 59 (I): C 176.369 176.369 176.760 -0.391 RESID 59 (I): CA 63.757 63.757 61.340 2.417 RESID 59 (I): CB 40.396 40.396 39.392 1.004 RESID 59 (I): H 7.455 7.455 7.906 -0.451 RESID 60 (W): N 120.937 120.937 122.328 -1.391 RESID 60 (W): HA 4.727 4.727 4.347 0.380 RESID 60 (W): C 177.428 177.428 178.625 -1.197 RESID 60 (W): CA 60.644 60.644 60.736 -0.092 RESID 60 (W): CB 30.907 30.907 30.538 0.369 RESID 60 (W): H 9.012 9.012 8.727 0.285 RESID 61 (L): N 113.624 113.624 117.910 -4.286 RESID 61 (L): HA 3.572 3.572 3.711 -0.139 RESID 61 (L): C 179.473 179.473 178.632 0.841 RESID 61 (L): CA 57.569 57.569 57.137 0.432 RESID 61 (L): CB 41.040 41.040 40.543 0.497 RESID 61 (L): H 9.210 9.210 8.250 0.960 RESID 62 (K): N 112.991 112.991 115.616 -2.625 RESID 62 (K): HA 3.889 3.889 3.852 0.037 RESID 62 (K): C 178.111 178.111 176.856 1.255 RESID 62 (K): CA 56.667 56.667 58.021 -1.354 RESID 62 (K): CB 31.651 31.651 31.901 -0.250 RESID 62 (K): H 6.216 6.216 8.017 -1.801 RESID 63 (H): N 114.656 114.656 113.308 1.348 RESID 63 (H): HA 4.943 4.943 4.493 0.450 RESID 63 (H): C 177.057 177.057 175.437 1.620 RESID 63 (H): CA 56.133 56.133 55.842 0.291 RESID 63 (H): CB 33.235 33.235 32.260 0.975 RESID 63 (H): H 7.067 7.067 7.601 -0.534 RESID 64 (K): N 119.155 119.155 118.109 1.046 RESID 64 (K): HA 3.513 3.513 2.751 0.762 RESID 64 (K): C 177.074 177.074 176.895 0.179 RESID 64 (K): CA 59.166 59.166 58.962 0.203 RESID 64 (K): CB 28.740 28.740 30.305 -1.565 RESID 64 (K): H 8.114 8.114 8.223 -0.109 RESID 65 (D): N 117.882 117.882 118.242 -0.360 RESID 65 (D): HA 4.714 4.714 4.495 0.219 RESID 65 (D): C 175.195 175.195 178.484 -3.289 RESID 65 (D): CA 54.204 54.204 55.196 -0.992 RESID 65 (D): CB 40.564 40.564 41.418 -0.854 RESID 65 (D): H 7.963 7.963 8.063 -0.100 RESID 66 (N): N 122.091 122.091 118.815 3.276 RESID 66 (N): HA 4.659 4.659 4.138 0.521 RESID 66 (N): C 176.046 176.046 174.679 1.367 RESID 66 (N): CA 52.799 52.799 55.583 -2.784 RESID 66 (N): CB 39.054 39.054 37.384 1.670 RESID 66 (N): H 8.184 8.184 8.482 -0.298 RESID 67 (A): N 128.893 128.893 120.749 8.144 RESID 67 (A): HA 4.295 4.295 4.196 0.099 RESID 67 (A): C 177.886 177.886 175.447 2.439 RESID 67 (A): CA 54.049 54.049 52.966 1.083 RESID 67 (A): CB 18.549 18.549 19.835 -1.286 RESID 67 (A): H 8.806 8.806 8.384 0.422 RESID 68 (D): N 116.612 116.612 116.002 0.610 RESID 68 (D): HA 4.823 4.823 4.944 -0.121 RESID 68 (D): C 173.310 173.310 174.866 -1.556 RESID 68 (D): CA 54.202 54.202 53.466 0.736 RESID 68 (D): CB 40.892 40.892 41.270 -0.378 RESID 68 (D): H 8.759 8.759 7.964 0.795 RESID 69 (F): N 119.640 119.640 122.283 -2.643 RESID 69 (F): HA 5.741 5.741 5.233 0.508 RESID 69 (F): C 173.860 173.860 173.013 0.847 RESID 69 (F): CA 56.192 56.192 56.403 -0.211 RESID 69 (F): CB 43.496 43.496 43.010 0.486 RESID 69 (F): H 7.912 7.912 7.870 0.042 RESID 70 (A): N 130.226 130.226 129.011 1.215 RESID 70 (A): HA 4.321 4.321 4.825 -0.504 RESID 70 (A): C 171.945 171.945 174.552 -2.607 RESID 70 (A): CA 51.573 51.573 50.359 1.214 RESID 70 (A): CB 23.273 23.273 22.664 0.609 RESID 70 (A): H 8.298 8.298 8.389 -0.091 RESID 71 (L): N 122.090 122.090 124.404 -2.314 RESID 71 (L): HA 5.120 5.120 5.372 -0.252 RESID 71 (L): C 174.836 174.836 175.319 -0.483 RESID 71 (L): CA 53.348 53.348 53.986 -0.638 RESID 71 (L): CB 46.617 46.617 45.314 1.303 RESID 71 (L): H 7.217 7.217 8.582 -1.365 RESID 72 (I): N 123.189 123.189 124.983 -1.794 RESID 72 (I): HA 4.336 4.336 4.446 -0.110 RESID 72 (I): C 175.377 175.377 174.896 0.481 RESID 72 (I): CA 60.236 60.236 59.986 0.250 RESID 72 (I): CB 42.355 42.355 40.395 1.960 RESID 72 (I): H 8.211 8.211 8.826 -0.615 RESID 73 (G): N 114.189 114.189 115.738 -1.549 RESID 73 (G): C 172.626 172.626 173.093 -0.467 RESID 73 (G): CA 44.213 44.213 44.214 -0.001 RESID 73 (G): H 9.202 9.202 8.710 0.492 RESID 74 (I): N 126.577 126.577 128.230 -1.653 RESID 74 (I): HA 3.873 3.873 4.533 -0.660 RESID 74 (I): C 174.792 174.792 174.673 0.119 RESID 74 (I): CA 61.660 61.660 60.730 0.930 RESID 74 (I): CB 37.394 37.394 38.634 -1.240 RESID 74 (I): H 9.279 9.279 9.241 0.038 RESID 75 (D): N 129.040 129.040 129.321 -0.281 RESID 75 (D): HA 5.213 5.213 4.964 0.249 RESID 75 (D): C 175.696 175.696 174.848 0.848 RESID 75 (D): CA 52.425 52.425 53.148 -0.723 RESID 75 (D): CB 41.673 41.673 42.888 -1.215 RESID 75 (D): H 8.592 8.592 8.833 -0.241 RESID 76 (R): N 128.762 128.762 126.013 2.749 RESID 76 (R): HA 4.346 4.346 4.179 0.167 RESID 76 (R): C 174.562 174.562 177.018 -2.456 RESID 76 (R): CA 58.885 58.885 56.798 2.087 RESID 76 (R): CB 32.732 32.732 31.526 1.206 RESID 76 (R): H 8.842 8.842 8.032 0.810 RESID 77 (D): N 128.451 128.451 124.116 4.335 RESID 77 (D): HA 4.473 4.473 4.323 0.150 RESID 77 (D): C 173.969 173.969 176.251 -2.282 RESID 77 (D): CA 56.139 56.139 57.472 -1.333 RESID 77 (D): CB 42.541 42.541 40.001 2.540 RESID 77 (D): H 8.256 8.256 9.203 -0.947 RESID 78 (E): N 114.796 114.796 121.471 -6.675 RESID 78 (E): HA 5.060 5.060 4.534 0.526 RESID 78 (E): C 174.225 174.225 175.189 -0.964 RESID 78 (E): CA 54.220 54.220 55.433 -1.213 RESID 78 (E): CB 32.842 32.842 29.529 3.313 RESID 78 (E): H 8.010 8.010 8.147 -0.137 RESID 79 (P): HA 4.579 4.579 4.537 0.042 RESID 79 (P): C 177.508 177.508 177.902 -0.394 RESID 79 (P): CA 62.067 62.067 62.453 -0.386 RESID 79 (P): CB 33.096 33.096 32.638 0.458 RESID 80 (L): N 122.209 122.209 120.762 1.447 RESID 80 (L): HA 3.927 3.927 3.920 0.007 RESID 80 (L): C 177.847 177.847 178.752 -0.905 RESID 80 (L): CA 59.188 59.188 59.525 -0.337 RESID 80 (L): CB 42.001 42.001 41.023 0.978 RESID 80 (L): H 8.943 8.943 8.441 0.502 RESID 81 (E): N 115.361 115.361 117.787 -2.426 RESID 81 (E): HA 3.999 3.999 4.070 -0.071 RESID 81 (E): C 180.044 180.044 178.874 1.170 RESID 81 (E): CA 60.552 60.552 59.156 1.397 RESID 81 (E): CB 28.723 28.723 28.203 0.520 RESID 81 (E): H 9.534 9.534 8.925 0.609 RESID 82 (K): N 118.582 118.582 119.969 -1.387 RESID 82 (K): HA 4.183 4.183 4.109 0.074 RESID 82 (K): C 179.226 179.226 178.580 0.646 RESID 82 (K): CA 58.248 58.248 58.608 -0.360 RESID 82 (K): CB 32.912 32.912 31.799 1.113 RESID 82 (K): H 7.332 7.332 7.471 -0.139 RESID 83 (V): N 122.971 122.971 120.723 2.248 RESID 83 (V): HA 3.554 3.554 3.924 -0.370 RESID 83 (V): C 178.331 178.331 178.814 -0.483 RESID 83 (V): CA 67.063 67.063 65.989 1.074 RESID 83 (V): CB 31.497 31.497 31.052 0.445 RESID 83 (V): H 7.743 7.743 7.790 -0.047 RESID 84 (L): N 119.209 119.209 119.892 -0.683 RESID 84 (L): HA 4.030 4.030 4.011 0.019 RESID 84 (L): C 180.647 180.647 179.223 1.424 RESID 84 (L): CA 57.975 57.975 57.892 0.083 RESID 84 (L): CB 42.010 42.010 40.108 1.902 RESID 84 (L): H 8.706 8.706 8.742 -0.036 RESID 85 (A): N 120.801 120.801 122.271 -1.470 RESID 85 (A): HA 4.198 4.198 4.082 0.116 RESID 85 (A): C 180.253 180.253 179.845 0.408 RESID 85 (A): CA 54.947 54.947 54.948 -0.001 RESID 85 (A): CB 17.973 17.973 18.293 -0.320 RESID 85 (A): H 7.440 7.440 7.685 -0.245 RESID 86 (F): N 123.035 123.035 119.252 3.783 RESID 86 (F): HA 4.905 4.905 4.078 0.827 RESID 86 (F): C 179.015 179.015 176.739 2.276 RESID 86 (F): CA 56.648 56.648 60.908 -4.260 RESID 86 (F): CB 39.249 39.249 39.332 -0.083 RESID 86 (F): H 8.040 8.040 8.298 -0.258 RESID 87 (A): N 123.932 123.932 120.335 3.597 RESID 87 (A): HA 3.480 3.480 3.926 -0.446 RESID 87 (A): C 179.800 179.800 179.686 0.114 RESID 87 (A): CA 55.183 55.183 54.257 0.926 RESID 87 (A): CB 17.602 17.602 18.602 -1.000 RESID 87 (A): H 8.453 8.453 7.923 0.530 RESID 88 (K): N 116.535 116.535 117.976 -1.441 RESID 88 (K): HA 4.030 4.030 3.936 0.094 RESID 88 (K): C 179.562 179.562 178.166 1.396 RESID 88 (K): CA 59.063 59.063 58.777 0.286 RESID 88 (K): CB 32.466 32.466 32.253 0.213 RESID 88 (K): H 7.664 7.664 7.962 -0.298 RESID 89 (S): N 113.619 113.619 110.776 2.843 RESID 89 (S): HA 4.271 4.271 4.281 -0.010 RESID 89 (S): C 177.004 177.004 174.581 2.423 RESID 89 (S): CA 61.139 61.139 59.541 1.598 RESID 89 (S): CB 63.327 63.327 63.343 -0.016 RESID 89 (S): H 8.417 8.417 7.589 0.828 RESID 90 (T): N 109.601 109.601 108.287 1.314 RESID 90 (T): HA 4.287 4.287 4.460 -0.173 RESID 90 (T): C 176.074 176.074 175.552 0.522 RESID 90 (T): CA 62.926 62.926 60.862 2.064 RESID 90 (T): CB 70.563 70.563 70.123 0.440 RESID 90 (T): H 7.710 7.710 7.430 0.280 RESID 91 (G): N 110.243 110.243 111.091 -0.848 RESID 91 (G): C 174.815 174.815 173.995 0.820 RESID 91 (G): CA 46.042 46.042 45.551 0.491 RESID 91 (G): H 7.609 7.609 7.645 -0.036 RESID 92 (V): N 112.099 112.099 123.055 -10.956 RESID 92 (V): HA 4.309 4.309 3.673 0.636 RESID 92 (V): C 178.372 178.372 177.029 1.343 RESID 92 (V): CA 60.696 60.696 63.248 -2.551 RESID 92 (V): CB 32.337 32.337 30.491 1.846 RESID 92 (V): H 7.046 7.046 7.716 -0.670 RESID 93 (T): N 114.289 114.289 116.056 -1.767 RESID 93 (T): HA 4.457 4.457 4.213 0.244 RESID 93 (T): C 175.115 175.115 174.329 0.786 RESID 93 (T): CA 61.280 61.280 62.050 -0.770 RESID 93 (T): CB 70.314 70.314 70.587 -0.273 RESID 93 (T): H 10.844 10.844 8.829 2.015 RESID 94 (Y): N 122.050 122.050 122.685 -0.635 RESID 94 (Y): HA 3.740 3.740 3.913 -0.173 RESID 94 (Y): C 171.563 171.563 173.708 -2.145 RESID 94 (Y): CA 53.080 53.080 53.839 -0.759 RESID 94 (Y): CB 34.195 34.195 35.759 -1.564 RESID 94 (Y): H 6.391 6.391 6.864 -0.473 RESID 95 (P): HA 4.105 4.105 4.335 -0.230 RESID 95 (P): C 175.152 175.152 175.519 -0.367 RESID 95 (P): CA 63.799 63.799 62.924 0.875 RESID 95 (P): CB 32.919 32.919 32.126 0.793 RESID 96 (L): N 122.325 122.325 124.365 -2.040 RESID 96 (L): HA 5.143 5.143 5.314 -0.171 RESID 96 (L): C 176.072 176.072 177.202 -1.130 RESID 96 (L): CA 52.794 52.794 54.010 -1.216 RESID 96 (L): CB 45.567 45.567 44.309 1.258 RESID 96 (L): H 8.256 8.256 8.471 -0.215 RESID 97 (G): N 107.295 107.295 108.175 -0.880 RESID 97 (G): C 171.546 171.546 171.996 -0.450 RESID 97 (G): CA 44.069 44.069 44.086 -0.017 RESID 97 (G): H 9.177 9.177 9.138 0.039 RESID 98 (L): N 118.550 118.550 119.918 -1.368 RESID 98 (L): HA 4.872 4.872 4.983 -0.111 RESID 98 (L): C 176.132 176.132 175.423 0.709 RESID 98 (L): CA 54.460 54.460 54.612 -0.152 RESID 98 (L): CB 43.567 43.567 43.880 -0.313 RESID 98 (L): H 8.106 8.106 8.912 -0.806 RESID 99 (D): N 118.061 118.061 121.345 -3.284 RESID 99 (D): HA 5.403 5.403 5.080 0.323 RESID 99 (D): C 175.069 175.069 174.202 0.867 RESID 99 (D): CA 51.057 51.057 50.553 0.504 RESID 99 (D): CB 42.069 42.069 42.432 -0.363 RESID 99 (D): H 8.481 8.481 8.661 -0.180 RESID 100 (P): HA 4.564 4.564 4.333 0.231 RESID 100 (P): C 179.600 179.600 177.678 1.922 RESID 100 (P): CA 64.020 64.020 62.819 1.201 RESID 100 (P): CB 31.455 31.455 31.255 0.200 RESID 101 (G): N 114.780 114.780 113.386 1.394 RESID 101 (G): C 173.600 173.600 174.391 -0.791 RESID 101 (G): CA 46.175 46.175 44.974 1.201 RESID 101 (G): H 9.045 9.045 9.134 -0.089 RESID 102 (A): N 117.089 117.089 120.152 -3.063 RESID 102 (A): HA 4.376 4.376 4.107 0.269 RESID 102 (A): C 175.955 175.955 177.363 -1.408 RESID 102 (A): CA 52.693 52.693 52.743 -0.050 RESID 102 (A): CB 18.256 18.256 17.658 0.598 RESID 102 (A): H 8.257 8.257 7.841 0.416 RESID 103 (D): N 118.691 118.691 119.233 -0.542 RESID 103 (D): HA 4.444 4.444 4.417 0.027 RESID 103 (D): C 179.021 179.021 177.762 1.259 RESID 103 (D): CA 57.935 57.935 57.041 0.895 RESID 103 (D): CB 41.368 41.368 41.330 0.038 RESID 103 (D): H 6.739 6.739 8.256 -1.517 RESID 104 (I): N 126.075 126.075 119.491 6.584 RESID 104 (I): HA 3.682 3.682 3.774 -0.092 RESID 104 (I): C 179.321 179.321 177.660 1.661 RESID 104 (I): CA 66.522 66.522 62.962 3.560 RESID 104 (I): CB 36.754 36.754 37.004 -0.250 RESID 104 (I): H 11.476 11.476 8.866 2.610 RESID 105 (F): N 124.513 124.513 120.204 4.309 RESID 105 (F): HA 3.646 3.646 3.806 -0.160 RESID 105 (F): C 177.818 177.818 176.663 1.155 RESID 105 (F): CA 62.948 62.948 61.292 1.656 RESID 105 (F): CB 38.350 38.350 39.173 -0.823 RESID 105 (F): H 9.473 9.473 8.688 0.785 RESID 106 (A): N 115.835 115.835 120.273 -4.438 RESID 106 (A): HA 4.927 4.927 4.643 0.284 RESID 106 (A): C 179.271 179.271 178.640 0.631 RESID 106 (A): CA 52.672 52.672 53.846 -1.174 RESID 106 (A): CB 19.093 19.093 18.456 0.637 RESID 106 (A): H 8.418 8.418 7.872 0.546 RESID 107 (K): N 116.823 116.823 116.493 0.330 RESID 107 (K): HA 4.145 4.145 4.032 0.113 RESID 107 (K): C 176.006 176.006 176.884 -0.878 RESID 107 (K): CA 57.980 57.980 58.169 -0.189 RESID 107 (K): CB 33.041 33.041 32.475 0.566 RESID 107 (K): H 8.106 8.106 7.567 0.539 RESID 108 (Y): N 114.793 114.793 115.421 -0.628 RESID 108 (Y): HA 4.311 4.311 4.498 -0.187 RESID 108 (Y): C 176.010 176.010 174.091 1.919 RESID 108 (Y): CA 59.270 59.270 59.354 -0.084 RESID 108 (Y): CB 40.965 40.965 41.567 -0.602 RESID 108 (Y): H 7.811 7.811 7.498 0.313 RESID 109 (A): N 125.709 125.709 118.198 7.511 RESID 109 (A): HA 4.760 4.760 4.889 -0.129 RESID 109 (A): C 174.711 174.711 174.729 -0.018 RESID 109 (A): CA 50.276 50.276 49.871 0.405 RESID 109 (A): CB 21.924 21.924 21.724 0.200 RESID 109 (A): H 8.595 8.595 7.931 0.663 RESID 110 (L): N 117.834 117.834 119.774 -1.940 RESID 110 (L): HA 4.137 4.137 4.323 -0.186 RESID 110 (L): C 179.153 179.153 178.672 0.481 RESID 110 (L): CA 55.164 55.164 55.139 0.025 RESID 110 (L): CB 42.292 42.292 42.026 0.265 RESID 110 (L): H 7.814 7.814 8.279 -0.465 RESID 111 (R): N 119.787 119.787 123.644 -3.857 RESID 111 (R): HA 3.916 3.916 4.275 -0.359 RESID 111 (R): C 176.962 176.962 177.505 -0.543 RESID 111 (R): CA 60.538 60.538 59.962 0.577 RESID 111 (R): CB 30.424 30.424 30.057 0.367 RESID 111 (R): H 8.655 8.655 8.826 -0.171 RESID 112 (D): N 113.338 113.338 118.976 -5.638 RESID 112 (D): HA 4.662 4.662 4.607 0.055 RESID 112 (D): C 176.387 176.387 176.049 0.338 RESID 112 (D): CA 52.833 52.833 55.130 -2.297 RESID 112 (D): CB 40.135 40.135 39.643 0.492 RESID 112 (D): H 8.205 8.205 8.451 -0.246 RESID 113 (A): N 122.885 122.885 120.424 2.461 RESID 113 (A): HA 4.347 4.347 4.573 -0.226 RESID 113 (A): C 177.740 177.740 176.906 0.834 RESID 113 (A): CA 51.983 51.983 52.048 -0.065 RESID 113 (A): CB 20.558 20.558 19.647 0.911 RESID 113 (A): H 7.919 7.919 7.830 0.089 RESID 114 (G): CA 45.480 45.480 45.075 0.405 RESID 115 (I): N 122.165 122.165 119.262 2.903 RESID 115 (I): HA 4.119 4.119 3.758 0.361 RESID 115 (I): CA 60.788 60.788 60.787 0.001 RESID 115 (I): CB 39.651 39.651 39.793 -0.142 RESID 115 (I): H 8.253 8.253 8.297 -0.044 RESID 116 (T): N 110.198 110.198 119.900 -9.702 RESID 116 (T): HA 4.101 4.101 4.737 -0.636 RESID 116 (T): CA 62.947 62.947 64.396 -1.449 RESID 116 (T): CB 69.031 69.031 68.252 0.779 RESID 116 (T): H 7.033 7.033 8.044 -1.011 RESID 117 (R): N 130.624 130.624 126.105 4.519 RESID 117 (R): HA 4.997 4.997 4.979 0.018 RESID 117 (R): C 173.296 173.296 174.275 -0.979 RESID 117 (R): CA 56.468 56.468 55.483 0.985 RESID 117 (R): CB 31.949 31.949 35.642 -3.693 RESID 117 (R): H 8.250 8.250 8.203 0.047 RESID 118 (N): N 118.226 118.226 121.907 -3.681 RESID 118 (N): HA 6.127 6.127 5.764 0.363 RESID 118 (N): C 173.805 173.805 174.096 -0.291 RESID 118 (N): CA 51.759 51.759 52.767 -1.008 RESID 118 (N): CB 41.892 41.892 41.276 0.616 RESID 118 (N): H 7.730 7.730 8.482 -0.752 RESID 119 (V): N 120.477 120.477 124.748 -4.271 RESID 119 (V): HA 4.766 4.766 4.864 -0.098 RESID 119 (V): C 173.809 173.809 174.301 -0.492 RESID 119 (V): CA 60.808 60.808 61.431 -0.623 RESID 119 (V): CB 35.887 35.887 33.414 2.473 RESID 119 (V): H 9.269 9.269 9.169 0.100 RESID 120 (L): N 128.017 128.017 130.229 -2.212 RESID 120 (L): HA 5.350 5.350 5.069 0.281 RESID 120 (L): C 174.606 174.606 174.676 -0.070 RESID 120 (L): CA 53.563 53.563 53.575 -0.012 RESID 120 (L): CB 46.211 46.211 45.067 1.144 RESID 120 (L): H 8.829 8.829 9.060 -0.231 RESID 121 (I): N 131.629 131.629 127.983 3.646 RESID 121 (I): HA 4.799 4.799 5.077 -0.278 RESID 121 (I): C 174.731 174.731 175.510 -0.779 RESID 121 (I): CA 60.450 60.450 58.938 1.512 RESID 121 (I): CB 41.651 41.651 41.349 0.302 RESID 121 (I): H 9.659 9.659 9.151 0.508 RESID 122 (D): N 124.197 124.197 127.124 -2.927 RESID 122 (D): HA 4.513 4.513 4.813 -0.300 RESID 122 (D): C 177.586 177.586 177.926 -0.340 RESID 122 (D): CA 52.442 52.442 53.155 -0.713 RESID 122 (D): CB 41.476 41.476 41.543 -0.067 RESID 122 (D): H 9.128 9.128 9.158 -0.030 RESID 123 (R): N 113.396 113.396 118.127 -4.731 RESID 123 (R): HA 4.186 4.186 4.165 0.021 RESID 123 (R): C 178.717 178.717 178.487 0.230 RESID 123 (R): CA 58.243 58.243 59.333 -1.090 RESID 123 (R): CB 30.783 30.783 30.208 0.575 RESID 123 (R): H 7.870 7.870 8.618 -0.748 RESID 124 (E): N 117.427 117.427 118.016 -0.589 RESID 124 (E): HA 4.310 4.310 4.187 0.123 RESID 124 (E): C 176.034 176.034 177.624 -1.590 RESID 124 (E): CA 56.164 56.164 57.648 -1.484 RESID 124 (E): CB 30.541 30.541 30.005 0.536 RESID 124 (E): H 8.155 8.155 8.231 -0.076 RESID 125 (G): N 105.681 105.681 106.069 -0.388 RESID 125 (G): C 174.204 174.204 173.430 0.774 RESID 125 (G): CA 45.160 45.160 44.742 0.418 RESID 125 (G): H 8.094 8.094 8.068 0.026 RESID 126 (K): N 122.326 122.326 121.125 1.201 RESID 126 (K): HA 4.647 4.647 5.042 -0.395 RESID 126 (K): C 176.390 176.390 175.903 0.487 RESID 126 (K): CA 55.393 55.393 55.207 0.186 RESID 126 (K): CB 33.569 33.569 34.581 -1.012 RESID 126 (K): H 8.502 8.502 8.107 0.395 RESID 127 (I): N 121.946 121.946 123.029 -1.083 RESID 127 (I): HA 4.048 4.048 4.617 -0.569 RESID 127 (I): C 177.735 177.735 176.594 1.141 RESID 127 (I): CA 63.200 63.200 62.149 1.051 RESID 127 (I): CB 38.106 38.106 38.274 -0.168 RESID 127 (I): H 8.739 8.739 8.755 -0.016 RESID 128 (V): N 122.026 122.026 122.452 -0.426 RESID 128 (V): HA 4.695 4.695 4.485 0.210 RESID 128 (V): C 175.968 175.968 175.100 0.868 RESID 128 (V): CA 61.535 61.535 60.459 1.076 RESID 128 (V): CB 33.996 33.996 32.216 1.780 RESID 128 (V): H 9.397 9.397 9.228 0.169 RESID 129 (K): N 121.635 121.635 120.334 1.301 RESID 129 (K): HA 4.359 4.359 4.528 -0.169 RESID 129 (K): C 172.896 172.896 173.823 -0.927 RESID 129 (K): CA 57.322 57.322 56.409 0.913 RESID 129 (K): CB 36.802 36.802 35.478 1.324 RESID 129 (K): H 7.708 7.708 7.390 0.318 RESID 130 (L): N 126.219 126.219 127.863 -1.644 RESID 130 (L): HA 5.140 5.140 5.276 -0.136 RESID 130 (L): C 176.956 176.956 175.804 1.152 RESID 130 (L): CA 53.572 53.572 53.719 -0.147 RESID 130 (L): CB 44.700 44.700 43.571 1.129 RESID 130 (L): H 8.301 8.301 8.702 -0.401 RESID 131 (T): N 113.484 113.484 114.029 -0.545 RESID 131 (T): HA 5.136 5.136 4.847 0.289 RESID 131 (T): C 175.492 175.492 174.456 1.036 RESID 131 (T): CA 61.033 61.033 59.935 1.098 RESID 131 (T): CB 70.922 70.922 71.234 -0.312 RESID 131 (T): H 9.298 9.298 8.813 0.485 RESID 132 (R): HA 5.150 5.150 4.765 0.385 RESID 132 (R): CA 55.585 55.585 55.397 0.188 RESID 132 (R): CB 33.035 33.035 30.364 2.671 RESID 133 (L): N 118.967 118.967 120.753 -1.786 RESID 133 (L): HA 4.302 4.302 4.121 0.181 RESID 133 (L): CA 56.200 56.200 55.041 1.159 RESID 133 (L): CB 41.616 41.616 41.733 -0.117 RESID 133 (L): H 8.167 8.167 8.492 -0.325 RESID 134 (Y): N 124.816 124.816 121.125 3.691 RESID 134 (Y): HA 4.963 4.963 4.210 0.753 RESID 134 (Y): CA 57.154 57.154 59.889 -2.735 RESID 134 (Y): CB 38.948 38.948 39.013 -0.065 RESID 134 (Y): H 7.805 7.805 8.620 -0.815 RESID 135 (N): HA 4.415 4.415 4.347 0.068 RESID 135 (N): CA 51.995 51.995 52.851 -0.856 RESID 135 (N): CB 40.521 40.521 38.544 1.977 RESID 136 (E): HA 3.694 3.694 3.566 0.128 RESID 136 (E): C 178.797 178.797 178.141 0.656 RESID 136 (E): CA 61.052 61.052 59.632 1.421 RESID 136 (E): CB 29.353 29.353 29.249 0.104 RESID 137 (E): N 120.717 120.717 119.149 1.568 RESID 137 (E): HA 4.176 4.176 3.997 0.179 RESID 137 (E): C 179.707 179.707 178.546 1.161 RESID 137 (E): CA 59.800 59.800 59.799 0.001 RESID 137 (E): CB 29.284 29.284 28.979 0.305 RESID 137 (E): H 8.364 8.364 8.595 -0.231 RESID 138 (E): N 122.448 122.448 120.565 1.883 RESID 138 (E): HA 4.190 4.190 4.044 0.146 RESID 138 (E): C 179.927 179.927 178.547 1.380 RESID 138 (E): CA 59.129 59.129 58.918 0.211 RESID 138 (E): CB 30.064 30.064 29.089 0.975 RESID 138 (E): H 8.448 8.448 8.114 0.334 RESID 139 (F): N 122.454 122.454 120.684 1.770 RESID 139 (F): HA 4.171 4.171 4.074 0.097 RESID 139 (F): C 177.370 177.370 176.434 0.936 RESID 139 (F): CA 62.690 62.690 61.503 1.187 RESID 139 (F): CB 39.579 39.579 38.636 0.942 RESID 139 (F): H 8.895 8.895 8.713 0.182 RESID 140 (A): N 120.155 120.155 121.361 -1.206 RESID 140 (A): HA 4.100 4.100 3.816 0.284 RESID 140 (A): C 181.270 181.270 179.533 1.737 RESID 140 (A): CA 55.203 55.203 55.321 -0.117 RESID 140 (A): CB 17.716 17.716 17.870 -0.154 RESID 140 (A): H 8.240 8.240 7.758 0.482 RESID 141 (S): N 114.095 114.095 115.383 -1.288 RESID 141 (S): HA 4.267 4.267 4.142 0.125 RESID 141 (S): C 176.895 176.895 176.614 0.281 RESID 141 (S): CA 61.291 61.291 62.536 -1.245 RESID 141 (S): CB 62.690 62.690 63.087 -0.397 RESID 141 (S): H 7.835 7.835 8.184 -0.349 RESID 142 (L): N 126.764 126.764 119.545 7.219 RESID 142 (L): HA 3.908 3.908 4.469 -0.561 RESID 142 (L): C 176.876 176.876 178.302 -1.426 RESID 142 (L): CA 58.757 58.757 57.541 1.216 RESID 142 (L): CB 41.653 41.653 40.897 0.756 RESID 142 (L): H 7.833 7.833 8.162 -0.329 RESID 143 (V): N 119.066 119.066 120.819 -1.753 RESID 143 (V): HA 3.174 3.174 3.460 -0.286 RESID 143 (V): C 178.479 178.479 177.602 0.877 RESID 143 (V): CA 66.864 66.864 66.420 0.444 RESID 143 (V): CB 32.350 32.350 31.009 1.341 RESID 143 (V): H 8.010 8.010 8.432 -0.422 RESID 144 (Q): N 118.170 118.170 118.620 -0.450 RESID 144 (Q): HA 4.028 4.028 3.976 0.052 RESID 144 (Q): C 178.335 178.335 178.099 0.236 RESID 144 (Q): CA 59.591 59.591 59.069 0.522 RESID 144 (Q): CB 32.906 32.906 28.193 4.713 RESID 144 (Q): H 7.935 7.935 7.704 0.231 RESID 145 (Q): N 119.839 119.839 120.158 -0.319 RESID 145 (Q): HA 4.029 4.029 3.990 0.039 RESID 145 (Q): C 178.686 178.686 178.505 0.181 RESID 145 (Q): CA 59.270 59.270 59.096 0.174 RESID 145 (Q): CB 27.587 27.587 28.638 -1.051 RESID 145 (Q): H 7.986 7.986 7.835 0.151 RESID 146 (I): N 119.900 119.900 119.139 0.761 RESID 146 (I): HA 3.345 3.345 3.682 -0.337 RESID 146 (I): C 177.393 177.393 177.901 -0.508 RESID 146 (I): CA 66.902 66.902 65.348 1.554 RESID 146 (I): CB 38.281 38.281 37.668 0.613 RESID 146 (I): H 8.171 8.171 8.750 -0.579 RESID 147 (N): N 116.163 116.163 118.303 -2.140 RESID 147 (N): HA 4.196 4.196 4.389 -0.193 RESID 147 (N): C 179.035 179.035 178.298 0.737 RESID 147 (N): CA 56.348 56.348 55.903 0.445 RESID 147 (N): CB 38.062 38.062 37.901 0.161 RESID 147 (N): H 7.896 7.896 8.038 -0.142 RESID 148 (E): N 118.645 118.645 120.298 -1.653 RESID 148 (E): HA 3.970 3.970 4.155 -0.185 RESID 148 (E): C 179.964 179.964 178.844 1.120 RESID 148 (E): CA 59.340 59.340 58.293 1.047 RESID 148 (E): CB 29.572 29.572 29.269 0.303 RESID 148 (E): H 8.311 8.311 7.789 0.522 RESID 149 (M): N 119.218 119.218 118.582 0.636 RESID 149 (M): HA 4.140 4.140 4.124 0.016 RESID 149 (M): C 179.419 179.419 178.520 0.899 RESID 149 (M): CA 59.040 59.040 59.717 -0.677 RESID 149 (M): CB 35.293 35.293 32.894 2.400 RESID 149 (M): H 8.527 8.527 7.815 0.712 RESID 150 (L): N 118.078 118.078 113.177 4.901 RESID 150 (L): HA 4.245 4.245 4.589 -0.344 RESID 150 (L): C 178.141 178.141 178.628 -0.487 RESID 150 (L): CA 55.824 55.824 56.209 -0.385 RESID 150 (L): CB 41.533 41.533 40.780 0.753 RESID 150 (L): H 7.917 7.917 7.699 0.218 RESID 151 (K): N 120.096 120.096 121.606 -1.510 RESID 151 (K): HA 4.181 4.181 4.320 -0.139 RESID 151 (K): C 177.029 177.029 178.085 -1.056 RESID 151 (K): CA 57.490 57.490 59.082 -1.592 RESID 151 (K): CB 32.921 32.921 32.603 0.318 RESID 151 (K): H 7.466 7.466 7.665 -0.199 RESID 152 (E): N 120.188 120.188 115.161 5.027 RESID 152 (E): HA 4.264 4.264 3.951 0.313 RESID 152 (E): C 177.259 177.259 176.704 0.555 RESID 152 (E): CA 57.070 57.070 57.681 -0.611 RESID 152 (E): CB 30.385 30.385 26.853 3.532 RESID 152 (E): H 7.820 7.820 8.739 -0.919 RESID 153 (G): N 109.046 109.046 106.069 2.977 RESID 153 (G): C 174.204 174.204 174.601 -0.397 RESID 153 (G): CA 45.327 45.327 45.809 -0.482 RESID 153 (G): H 8.278 8.278 8.287 -0.009 RESID 158 (H): HA 4.606 4.606 4.443 0.163 RESID 158 (H): C 174.423 174.423 174.593 -0.170 RESID 158 (H): CA 56.235 56.235 57.132 -0.897 RESID 158 (H): CB 31.028 31.028 30.561 0.467 N HA C CA CB H RESID 4 (G): ----- ----- -0.273 0.424 ----- ----- RESID 5 (Y): -3.898 0.231 1.089 1.692 1.498 0.128 RESID 6 (I): -6.464 0.189 0.252 -1.064 -0.737 0.488 RESID 7 (V): -7.871 0.290 -0.654 -2.129 0.903 -0.654 RESID 8 (R): -7.550 -0.146 0.134 0.112 1.429 -0.224 RESID 9 (I): -2.930 -0.395 0.227 -0.548 -0.464 -0.438 RESID 10 (G): -0.431 ----- 0.495 -0.048 ----- 0.011 RESID 11 (E): -1.886 -0.185 1.011 1.081 0.572 0.005 RESID 12 (M): -2.130 0.051 0.628 0.483 -0.793 0.037 RESID 13 (A): -0.004 -0.257 0.343 0.444 -0.635 -0.220 RESID 14 (P): ----- -0.057 0.605 0.754 0.782 ----- RESID 15 (D): 0.935 0.206 0.465 -1.123 0.159 -0.061 RESID 16 (F): -4.160 -0.134 -0.406 1.258 -1.583 0.312 RESID 17 (T): -0.191 -0.245 -0.869 0.042 0.777 0.005 RESID 18 (I): 0.590 0.376 -1.546 -0.091 2.366 0.524 RESID 19 (T): 0.029 0.190 -0.419 -0.492 0.637 0.302 RESID 20 (L): -2.358 0.314 1.610 -0.591 -0.401 0.233 RESID 21 (T): -4.236 -0.167 -0.416 -0.791 -0.126 0.013 RESID 22 (D): -0.741 -0.031 0.869 -0.313 0.511 -0.415 RESID 23 (G): -0.224 ----- 0.816 0.092 ----- 0.223 RESID 24 (K): 0.173 0.011 -0.524 1.285 1.039 -0.126 RESID 25 (Q): -5.929 0.293 0.934 -0.390 1.967 -0.296 RESID 26 (V): 0.623 -0.101 -0.136 1.518 2.349 0.281 RESID 27 (T): 3.078 0.313 0.392 -0.436 -0.421 0.033 RESID 28 (L): 6.193 -0.168 1.637 1.480 -2.013 -0.057 RESID 29 (S): -0.028 -0.201 1.342 -0.099 -1.471 1.431 RESID 30 (S): 2.168 0.126 0.348 0.386 -0.386 0.059 RESID 31 (L): 0.977 -0.182 -0.380 0.078 -0.857 0.438 RESID 32 (R): -0.929 0.238 0.593 1.316 -0.293 -0.649 RESID 33 (G): 1.828 ----- -0.083 -0.681 ----- 0.179 RESID 34 (K): 1.407 -0.233 -0.429 0.442 -0.352 0.672 RESID 35 (V): -2.818 -0.323 0.401 1.726 0.550 -0.217 RESID 36 (V): -4.804 0.625 0.062 -1.095 4.357 0.015 RESID 37 (M): -2.709 0.427 -0.283 -0.702 1.139 -0.312 RESID 38 (L): -2.812 0.315 0.893 -1.644 -0.646 -0.048 RESID 39 (Q): 0.864 0.635 1.587 0.053 -2.839 -0.335 RESID 40 (F): -0.310 -0.163 0.208 1.951 -0.023 -0.331 RESID 41 (T): 0.528 0.511 -1.533 0.598 -0.701 -0.190 RESID 42 (A): -0.959 -0.477 0.624 2.172 -0.449 -0.900 RESID 43 (S): -0.334 -1.202 0.856 0.053 -0.082 1.249 RESID 44 (W): 0.832 -0.288 1.077 -0.357 0.552 0.144 RESID 45 (C): 2.826 -0.144 0.653 1.143 -0.679 -0.539 RESID 46 (G): ----- ----- ----- 0.772 ----- ----- RESID 47 (V): ----- 0.046 ----- 0.999 -0.128 ----- RESID 48 (C): ----- -0.376 1.365 2.366 1.435 ----- RESID 49 (R): -2.786 -0.214 1.157 1.746 0.832 0.157 RESID 50 (K): -0.270 -0.012 0.269 -0.238 0.356 -0.062 RESID 51 (E): -3.060 -0.393 0.233 -1.849 0.149 0.275 RESID 52 (M): 1.044 -0.629 -1.896 0.868 1.972 -0.544 RESID 53 (P): ----- 0.056 -0.186 -0.619 0.091 ----- RESID 54 (F): -1.276 0.124 0.124 -1.690 -0.106 -0.686 RESID 55 (I): 2.035 -0.228 0.911 0.592 -0.436 -1.105 RESID 56 (E): -0.041 0.265 -1.300 -0.545 0.331 -0.133 RESID 57 (K): -3.582 0.096 -1.624 0.397 1.223 -0.468 RESID 58 (D): -1.518 0.015 -0.166 1.000 -0.271 0.222 RESID 59 (I): -3.376 -0.046 -0.391 2.417 1.004 -0.451 RESID 60 (W): -1.391 0.380 -1.197 -0.092 0.369 0.285 RESID 61 (L): -4.286 -0.139 0.841 0.432 0.497 0.960 RESID 62 (K): -2.625 0.037 1.255 -1.354 -0.250 -1.801 RESID 63 (H): 1.348 0.450 1.620 0.291 0.975 -0.534 RESID 64 (K): 1.046 0.762 0.179 0.203 -1.565 -0.109 RESID 65 (D): -0.360 0.219 -3.289 -0.992 -0.854 -0.100 RESID 66 (N): 3.276 0.521 1.367 -2.784 1.670 -0.298 RESID 67 (A): 8.144 0.099 2.439 1.083 -1.286 0.422 RESID 68 (D): 0.610 -0.121 -1.556 0.736 -0.378 0.795 RESID 69 (F): -2.643 0.508 0.847 -0.211 0.486 0.042 RESID 70 (A): 1.215 -0.504 -2.607 1.214 0.609 -0.091 RESID 71 (L): -2.314 -0.252 -0.483 -0.638 1.303 -1.365 RESID 72 (I): -1.794 -0.110 0.481 0.250 1.960 -0.615 RESID 73 (G): -1.549 ----- -0.467 -0.001 ----- 0.492 RESID 74 (I): -1.653 -0.660 0.119 0.930 -1.240 0.038 RESID 75 (D): -0.281 0.249 0.848 -0.723 -1.215 -0.241 RESID 76 (R): 2.749 0.167 -2.456 2.087 1.206 0.810 RESID 77 (D): 4.335 0.150 -2.282 -1.333 2.540 -0.947 RESID 78 (E): -6.675 0.526 -0.964 -1.213 3.313 -0.137 RESID 79 (P): ----- 0.042 -0.394 -0.386 0.458 ----- RESID 80 (L): 1.447 0.007 -0.905 -0.337 0.978 0.502 RESID 81 (E): -2.426 -0.071 1.170 1.397 0.520 0.609 RESID 82 (K): -1.387 0.074 0.646 -0.360 1.113 -0.139 RESID 83 (V): 2.248 -0.370 -0.483 1.074 0.445 -0.047 RESID 84 (L): -0.683 0.019 1.424 0.083 1.902 -0.036 RESID 85 (A): -1.470 0.116 0.408 -0.001 -0.320 -0.245 RESID 86 (F): 3.783 0.827 2.276 -4.260 -0.083 -0.258 RESID 87 (A): 3.597 -0.446 0.114 0.926 -1.000 0.530 RESID 88 (K): -1.441 0.094 1.396 0.286 0.213 -0.298 RESID 89 (S): 2.843 -0.010 2.423 1.598 -0.016 0.828 RESID 90 (T): 1.314 -0.173 0.522 2.064 0.440 0.280 RESID 91 (G): -0.848 ----- 0.820 0.491 ----- -0.036 RESID 92 (V): -10.956 0.636 1.343 -2.551 1.846 -0.670 RESID 93 (T): -1.767 0.244 0.786 -0.770 -0.273 2.015 RESID 94 (Y): -0.635 -0.173 -2.145 -0.759 -1.564 -0.473 RESID 95 (P): ----- -0.230 -0.367 0.875 0.793 ----- RESID 96 (L): -2.040 -0.171 -1.130 -1.216 1.258 -0.215 RESID 97 (G): -0.880 ----- -0.450 -0.017 ----- 0.039 RESID 98 (L): -1.368 -0.111 0.709 -0.152 -0.313 -0.806 RESID 99 (D): -3.284 0.323 0.867 0.504 -0.363 -0.180 RESID 100 (P): ----- 0.231 1.922 1.201 0.200 ----- RESID 101 (G): 1.394 ----- -0.791 1.201 ----- -0.089 RESID 102 (A): -3.063 0.269 -1.408 -0.050 0.598 0.416 RESID 103 (D): -0.542 0.027 1.259 0.895 0.038 -1.517 RESID 104 (I): 6.584 -0.092 1.661 3.560 -0.250 2.610 RESID 105 (F): 4.309 -0.160 1.155 1.656 -0.823 0.785 RESID 106 (A): -4.438 0.284 0.631 -1.174 0.637 0.546 RESID 107 (K): 0.330 0.113 -0.878 -0.189 0.566 0.539 RESID 108 (Y): -0.628 -0.187 1.919 -0.084 -0.602 0.313 RESID 109 (A): 7.511 -0.129 -0.018 0.405 0.200 0.663 RESID 110 (L): -1.940 -0.186 0.481 0.025 0.265 -0.465 RESID 111 (R): -3.857 -0.359 -0.543 0.577 0.367 -0.171 RESID 112 (D): -5.638 0.055 0.338 -2.297 0.492 -0.246 RESID 113 (A): 2.461 -0.226 0.834 -0.065 0.911 0.089 RESID 114 (G): ----- ----- ----- 0.405 ----- ----- RESID 115 (I): 2.903 0.361 ----- 0.001 -0.142 -0.044 RESID 116 (T): -9.702 -0.636 ----- -1.449 0.779 -1.011 RESID 117 (R): 4.519 0.018 -0.979 0.985 -3.693 0.047 RESID 118 (N): -3.681 0.363 -0.291 -1.008 0.616 -0.752 RESID 119 (V): -4.271 -0.098 -0.492 -0.623 2.473 0.100 RESID 120 (L): -2.212 0.281 -0.070 -0.012 1.144 -0.231 RESID 121 (I): 3.646 -0.278 -0.779 1.512 0.302 0.508 RESID 122 (D): -2.927 -0.300 -0.340 -0.713 -0.067 -0.030 RESID 123 (R): -4.731 0.021 0.230 -1.090 0.575 -0.748 RESID 124 (E): -0.589 0.123 -1.590 -1.484 0.536 -0.076 RESID 125 (G): -0.388 ----- 0.774 0.418 ----- 0.026 RESID 126 (K): 1.201 -0.395 0.487 0.186 -1.012 0.395 RESID 127 (I): -1.083 -0.569 1.141 1.051 -0.168 -0.016 RESID 128 (V): -0.426 0.210 0.868 1.076 1.780 0.169 RESID 129 (K): 1.301 -0.169 -0.927 0.913 1.324 0.318 RESID 130 (L): -1.644 -0.136 1.152 -0.147 1.129 -0.401 RESID 131 (T): -0.545 0.289 1.036 1.098 -0.312 0.485 RESID 132 (R): ----- 0.385 ----- 0.188 2.671 ----- RESID 133 (L): -1.786 0.181 ----- 1.159 -0.117 -0.325 RESID 134 (Y): 3.691 0.753 ----- -2.735 -0.065 -0.815 RESID 135 (N): ----- 0.068 ----- -0.856 1.977 ----- RESID 136 (E): ----- 0.128 0.656 1.421 0.104 ----- RESID 137 (E): 1.568 0.179 1.161 0.001 0.305 -0.231 RESID 138 (E): 1.883 0.146 1.380 0.211 0.975 0.334 RESID 139 (F): 1.770 0.097 0.936 1.187 0.942 0.182 RESID 140 (A): -1.206 0.284 1.737 -0.117 -0.154 0.482 RESID 141 (S): -1.288 0.125 0.281 -1.245 -0.397 -0.349 RESID 142 (L): 7.219 -0.561 -1.426 1.216 0.756 -0.329 RESID 143 (V): -1.753 -0.286 0.877 0.444 1.341 -0.422 RESID 144 (Q): -0.450 0.052 0.236 0.522 4.713 0.231 RESID 145 (Q): -0.319 0.039 0.181 0.174 -1.051 0.151 RESID 146 (I): 0.761 -0.337 -0.508 1.554 0.613 -0.579 RESID 147 (N): -2.140 -0.193 0.737 0.445 0.161 -0.142 RESID 148 (E): -1.653 -0.185 1.120 1.047 0.303 0.522 RESID 149 (M): 0.636 0.016 0.899 -0.677 2.400 0.712 RESID 150 (L): 4.901 -0.344 -0.487 -0.385 0.753 0.218 RESID 151 (K): -1.510 -0.139 -1.056 -1.592 0.318 -0.199 RESID 152 (E): 5.027 0.313 0.555 -0.611 3.532 -0.919 RESID 153 (G): 2.977 ----- -0.397 -0.482 ----- -0.009 RESID 158 (H): ----- 0.163 -0.170 -0.897 0.467 ----- DATA CS_STAT_INFO N RMS: 3.208 ppm Count: 137 Average Difference: 0.519 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 164 Average Difference: -0.036 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 142 Average Difference: -0.197 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 152 Average Difference: -0.145 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 140 Average Difference: -0.401 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 137 Average Difference: 0.017 +/- 0.581 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.782 -0.852 RESID 3 (L): CA 58.669 58.669 54.636 4.033 RESID 3 (L): CB 42.010 42.010 41.269 0.741 RESID 4 (G): C 173.604 173.604 172.952 0.652 RESID 4 (G): CA 46.072 46.072 44.803 1.268 RESID 5 (Y): N 116.195 116.195 119.539 -3.344 RESID 5 (Y): HA 4.769 4.769 4.923 -0.154 RESID 5 (Y): C 177.898 177.898 175.604 2.294 RESID 5 (Y): CA 60.102 60.102 57.220 2.882 RESID 5 (Y): CB 39.615 39.615 39.551 0.064 RESID 5 (Y): H 7.849 7.849 8.144 -0.295 RESID 6 (I): N 115.338 115.338 119.129 -3.791 RESID 6 (I): HA 4.514 4.514 4.364 0.150 RESID 6 (I): C 175.977 175.977 175.492 0.485 RESID 6 (I): CA 61.623 61.623 62.218 -0.595 RESID 6 (I): CB 38.270 38.270 38.775 -0.505 RESID 6 (I): H 8.687 8.687 8.411 0.276 RESID 7 (V): N 113.122 113.122 121.045 -7.923 RESID 7 (V): HA 4.730 4.730 4.197 0.533 RESID 7 (V): C 174.331 174.331 174.792 -0.461 RESID 7 (V): CA 58.867 58.867 60.718 -1.851 RESID 7 (V): CB 34.475 34.475 33.683 0.792 RESID 7 (V): H 6.845 6.845 7.338 -0.493 RESID 8 (R): N 117.597 117.597 122.921 -5.324 RESID 8 (R): HA 4.539 4.539 4.629 -0.090 RESID 8 (R): C 175.618 175.618 175.681 -0.063 RESID 8 (R): CA 53.717 53.717 53.764 -0.047 RESID 8 (R): CB 34.126 34.126 32.883 1.243 RESID 8 (R): H 7.978 7.978 8.450 -0.472 RESID 9 (I): N 118.377 118.377 122.190 -3.813 RESID 9 (I): HA 3.465 3.465 3.824 -0.359 RESID 9 (I): C 177.771 177.771 177.268 0.503 RESID 9 (I): CA 62.350 62.350 62.590 -0.240 RESID 9 (I): CB 37.049 37.049 37.594 -0.545 RESID 9 (I): H 8.085 8.085 8.484 -0.399 RESID 10 (G): N 115.204 115.204 115.893 -0.689 RESID 10 (G): C 174.235 174.235 173.599 0.636 RESID 10 (G): CA 44.763 44.763 45.145 -0.382 RESID 10 (G): H 9.149 9.149 9.149 -0.000 RESID 11 (E): N 119.157 119.157 119.219 -0.062 RESID 11 (E): HA 4.392 4.392 4.711 -0.319 RESID 11 (E): C 176.729 176.729 175.617 1.112 RESID 11 (E): CA 55.108 55.108 53.928 1.180 RESID 11 (E): CB 31.473 31.473 31.958 -0.485 RESID 11 (E): H 7.631 7.631 7.646 -0.015 RESID 12 (M): N 119.646 119.646 120.145 -0.499 RESID 12 (M): HA 4.593 4.593 4.577 0.016 RESID 12 (M): C 177.162 177.162 176.677 0.485 RESID 12 (M): CA 54.475 54.475 54.282 0.193 RESID 12 (M): CB 30.749 30.749 31.799 -1.050 RESID 12 (M): H 8.566 8.566 8.629 -0.063 RESID 13 (A): N 129.735 129.735 128.511 1.224 RESID 13 (A): HA 4.293 4.293 4.644 -0.351 RESID 13 (A): C 175.992 175.992 175.547 0.445 RESID 13 (A): CA 50.676 50.676 49.950 0.726 RESID 13 (A): CB 18.125 18.125 18.763 -0.638 RESID 13 (A): H 8.626 8.626 8.699 -0.073 RESID 14 (P): HA 4.253 4.253 4.306 -0.053 RESID 14 (P): C 176.066 176.066 176.029 0.037 RESID 14 (P): CA 63.478 63.478 62.778 0.700 RESID 14 (P): CB 32.987 32.987 32.001 0.986 RESID 15 (D): N 123.075 123.075 121.972 1.103 RESID 15 (D): HA 4.700 4.700 4.559 0.141 RESID 15 (D): C 176.067 176.067 175.431 0.636 RESID 15 (D): CA 53.628 53.628 54.692 -1.064 RESID 15 (D): CB 41.613 41.613 42.124 -0.511 RESID 15 (D): H 8.373 8.373 8.371 0.002 RESID 16 (F): N 114.256 114.256 117.952 -3.696 RESID 16 (F): HA 4.869 4.869 5.006 -0.137 RESID 16 (F): C 173.028 173.028 173.331 -0.303 RESID 16 (F): CA 56.721 56.721 55.285 1.436 RESID 16 (F): CB 40.560 40.560 42.096 -1.536 RESID 16 (F): H 7.950 7.950 7.458 0.492 RESID 17 (T): N 116.459 116.459 117.109 -0.650 RESID 17 (T): HA 5.244 5.244 5.315 -0.071 RESID 17 (T): C 172.722 172.722 173.727 -1.005 RESID 17 (T): CA 62.061 62.061 61.579 0.482 RESID 17 (T): CB 70.882 70.882 69.875 1.007 RESID 17 (T): H 8.596 8.596 8.528 0.068 RESID 18 (I): N 128.165 128.165 127.420 0.745 RESID 18 (I): HA 4.995 4.995 4.649 0.346 RESID 18 (I): C 172.309 172.309 173.746 -1.437 RESID 18 (I): CA 59.123 59.123 59.057 0.066 RESID 18 (I): CB 43.984 43.984 42.143 1.841 RESID 18 (I): H 9.574 9.574 9.225 0.349 RESID 19 (T): N 124.473 124.473 123.644 0.829 RESID 19 (T): HA 4.821 4.821 4.965 -0.144 RESID 19 (T): C 174.104 174.104 174.345 -0.241 RESID 19 (T): CA 62.316 62.316 62.082 0.234 RESID 19 (T): CB 69.287 69.287 69.463 -0.176 RESID 19 (T): H 9.081 9.081 8.670 0.411 RESID 20 (L): N 125.167 125.167 127.400 -2.233 RESID 20 (L): HA 5.082 5.082 4.798 0.284 RESID 20 (L): C 181.023 181.023 179.575 1.448 RESID 20 (L): CA 54.191 54.191 54.272 -0.081 RESID 20 (L): CB 42.219 42.219 42.926 -0.707 RESID 20 (L): H 9.227 9.227 9.195 0.032 RESID 21 (T): N 109.887 109.887 114.678 -4.791 RESID 21 (T): HA 3.831 3.831 4.008 -0.177 RESID 21 (T): C 174.716 174.716 175.116 -0.400 RESID 21 (T): CA 64.992 64.992 65.920 -0.928 RESID 21 (T): CB 68.529 68.529 68.340 0.189 RESID 21 (T): H 8.603 8.603 8.552 0.051 RESID 22 (D): N 117.311 117.311 118.215 -0.904 RESID 22 (D): HA 4.594 4.594 4.631 -0.037 RESID 22 (D): C 177.771 177.771 176.834 0.937 RESID 22 (D): CA 53.173 53.173 53.643 -0.470 RESID 22 (D): CB 40.449 40.449 40.215 0.234 RESID 22 (D): H 7.530 7.530 7.868 -0.338 RESID 23 (G): N 108.847 108.847 108.477 0.370 RESID 23 (G): C 174.806 174.806 173.879 0.927 RESID 23 (G): CA 45.028 45.028 44.989 0.039 RESID 23 (G): H 8.203 8.203 7.890 0.313 RESID 24 (K): N 122.092 122.092 121.495 0.597 RESID 24 (K): HA 4.267 4.267 4.152 0.115 RESID 24 (K): C 175.350 175.350 175.856 -0.506 RESID 24 (K): CA 57.060 57.060 56.975 0.085 RESID 24 (K): CB 33.271 33.271 32.562 0.709 RESID 24 (K): H 7.881 7.881 7.971 -0.090 RESID 25 (Q): N 119.585 119.585 124.625 -5.040 RESID 25 (Q): HA 5.561 5.561 5.344 0.217 RESID 25 (Q): C 176.631 176.631 175.534 1.097 RESID 25 (Q): CA 54.572 54.572 54.782 -0.210 RESID 25 (Q): CB 31.621 31.621 29.851 1.770 RESID 25 (Q): H 8.365 8.365 8.576 -0.211 RESID 26 (V): N 123.115 123.115 122.059 1.056 RESID 26 (V): HA 4.466 4.466 4.611 -0.145 RESID 26 (V): C 174.390 174.390 174.354 0.036 RESID 26 (V): CA 61.142 61.142 59.301 1.841 RESID 26 (V): CB 35.962 35.962 34.748 1.214 RESID 26 (V): H 9.069 9.069 9.018 0.051 RESID 27 (T): N 122.509 122.509 118.925 3.584 RESID 27 (T): HA 5.437 5.437 5.107 0.330 RESID 27 (T): C 176.330 176.330 175.800 0.530 RESID 27 (T): CA 60.068 60.068 60.676 -0.608 RESID 27 (T): CB 70.655 70.655 70.729 -0.074 RESID 27 (T): H 8.256 8.256 8.309 -0.053 RESID 28 (L): N 131.816 131.816 125.758 6.058 RESID 28 (L): HA 3.607 3.607 3.737 -0.130 RESID 28 (L): C 180.093 180.093 178.313 1.780 RESID 28 (L): CA 59.264 59.264 57.776 1.488 RESID 28 (L): CB 39.396 39.396 41.692 -2.296 RESID 28 (L): H 8.311 8.311 8.480 -0.169 RESID 29 (S): N 114.727 114.727 114.606 0.121 RESID 29 (S): HA 4.003 4.003 4.178 -0.175 RESID 29 (S): C 177.762 177.762 176.346 1.416 RESID 29 (S): CA 60.896 60.896 60.996 -0.100 RESID 29 (S): CB 61.091 61.091 62.484 -1.393 RESID 29 (S): H 9.491 9.491 8.558 0.933 RESID 30 (S): N 119.100 119.100 115.898 3.202 RESID 30 (S): HA 4.476 4.476 4.370 0.106 RESID 30 (S): C 175.104 175.104 174.956 0.148 RESID 30 (S): CA 60.661 60.661 59.480 1.181 RESID 30 (S): CB 63.174 63.174 62.873 0.300 RESID 30 (S): H 7.878 7.878 7.904 -0.026 RESID 31 (L): N 121.415 121.415 118.992 2.423 RESID 31 (L): HA 4.258 4.258 4.453 -0.195 RESID 31 (L): C 175.710 175.710 175.992 -0.282 RESID 31 (L): CA 53.804 53.804 53.649 0.155 RESID 31 (L): CB 41.285 41.285 42.936 -1.651 RESID 31 (L): H 8.026 8.026 7.668 0.358 RESID 32 (R): N 119.061 119.061 120.401 -1.340 RESID 32 (R): HA 4.411 4.411 4.030 0.381 RESID 32 (R): C 177.585 177.585 177.168 0.417 RESID 32 (R): CA 57.590 57.590 57.087 0.503 RESID 32 (R): CB 29.497 29.497 29.344 0.153 RESID 32 (R): H 6.788 6.788 6.999 -0.211 RESID 33 (G): N 114.033 114.033 112.252 1.781 RESID 33 (G): C 173.456 173.456 172.806 0.650 RESID 33 (G): CA 44.684 44.684 44.930 -0.246 RESID 33 (G): H 9.120 9.120 8.305 0.816 RESID 34 (K): N 120.270 120.270 120.427 -0.157 RESID 34 (K): HA 4.606 4.606 4.678 -0.072 RESID 34 (K): C 175.350 175.350 175.396 -0.046 RESID 34 (K): CA 54.786 54.786 54.198 0.588 RESID 34 (K): CB 34.125 34.125 35.756 -1.631 RESID 34 (K): H 8.146 8.146 7.594 0.552 RESID 35 (V): N 122.059 122.059 122.516 -0.457 RESID 35 (V): HA 4.020 4.020 4.241 -0.221 RESID 35 (V): C 174.699 174.699 173.905 0.794 RESID 35 (V): CA 63.108 63.108 61.401 1.707 RESID 35 (V): CB 33.022 33.022 32.711 0.311 RESID 35 (V): H 8.757 8.757 8.687 0.070 RESID 36 (V): N 125.815 125.815 129.164 -3.349 RESID 36 (V): HA 4.856 4.856 4.494 0.362 RESID 36 (V): C 174.622 174.622 174.205 0.417 RESID 36 (V): CA 60.078 60.078 60.447 -0.369 RESID 36 (V): CB 35.605 35.605 32.888 2.717 RESID 36 (V): H 8.485 8.485 8.323 0.162 RESID 37 (M): N 126.478 126.478 128.177 -1.699 RESID 37 (M): HA 5.383 5.383 5.031 0.352 RESID 37 (M): C 173.473 173.473 173.637 -0.164 RESID 37 (M): CA 53.661 53.661 54.316 -0.655 RESID 37 (M): CB 35.948 35.948 35.138 0.810 RESID 37 (M): H 8.694 8.694 8.930 -0.236 RESID 38 (L): N 124.275 124.275 125.881 -1.606 RESID 38 (L): HA 5.100 5.100 5.402 -0.302 RESID 38 (L): C 175.828 175.828 175.214 0.614 RESID 38 (L): CA 52.144 52.144 53.144 -1.000 RESID 38 (L): CB 42.898 42.898 45.255 -2.357 RESID 38 (L): H 9.181 9.181 9.158 0.023 RESID 39 (Q): N 124.390 124.390 117.920 6.470 RESID 39 (Q): HA 5.369 5.369 5.181 0.188 RESID 39 (Q): C 175.696 175.696 174.403 1.293 RESID 39 (Q): CA 54.025 54.025 53.685 0.340 RESID 39 (Q): CB 28.735 28.735 32.312 -3.577 RESID 39 (Q): H 8.325 8.325 8.217 0.108 RESID 40 (F): N 128.800 128.800 121.404 7.396 RESID 40 (F): HA 5.182 5.182 5.525 -0.343 RESID 40 (F): C 175.432 175.432 175.657 -0.225 RESID 40 (F): CA 59.370 59.370 57.118 2.252 RESID 40 (F): CB 39.256 39.256 40.508 -1.252 RESID 40 (F): H 8.899 8.899 9.234 -0.335 RESID 41 (T): N 117.616 117.616 116.407 1.209 RESID 41 (T): HA 5.274 5.274 4.653 0.621 RESID 41 (T): C 170.795 170.795 172.181 -1.386 RESID 41 (T): CA 59.448 59.448 59.245 0.203 RESID 41 (T): CB 70.892 70.892 71.319 -0.427 RESID 41 (T): H 8.589 8.589 8.975 -0.386 RESID 42 (A): N 122.005 122.005 120.154 1.851 RESID 42 (A): HA 4.162 4.162 4.875 -0.713 RESID 42 (A): C 177.618 177.618 176.165 1.453 RESID 42 (A): CA 52.454 52.454 50.917 1.537 RESID 42 (A): CB 20.704 20.704 20.869 -0.165 RESID 42 (A): H 7.201 7.201 7.501 -0.300 RESID 43 (S): N 117.426 117.426 116.044 1.382 RESID 43 (S): HA 1.542 1.542 3.365 -1.823 RESID 43 (S): C 174.845 174.845 175.232 -0.387 RESID 43 (S): CA 60.202 60.202 60.579 -0.377 RESID 43 (S): CB 63.040 63.040 63.523 -0.483 RESID 43 (S): H 9.472 9.472 9.060 0.412 RESID 44 (W): N 116.512 116.512 117.630 -1.118 RESID 44 (W): HA 4.495 4.495 4.921 -0.426 RESID 44 (W): C 176.297 176.297 175.575 0.722 RESID 44 (W): CA 53.405 53.405 54.881 -1.476 RESID 44 (W): CB 29.450 29.450 28.692 0.758 RESID 44 (W): H 6.345 6.345 7.399 -1.054 RESID 45 (C): N 125.015 125.015 121.934 3.081 RESID 45 (C): HA 4.501 4.501 4.061 0.440 RESID 45 (C): C 176.409 176.409 176.086 0.323 RESID 45 (C): CA 58.904 58.904 60.236 -1.332 RESID 45 (C): CB 28.203 28.203 26.561 1.642 RESID 45 (C): H 6.982 6.982 6.886 0.096 RESID 46 (G): CA 47.225 47.225 46.707 0.518 RESID 47 (V): HA 3.804 3.804 3.715 0.089 RESID 47 (V): CA 66.661 66.661 65.188 1.473 RESID 47 (V): CB 31.506 31.506 31.495 0.011 RESID 48 (C): HA 3.875 3.875 4.244 -0.369 RESID 48 (C): C 177.961 177.961 176.241 1.720 RESID 48 (C): CA 65.053 65.053 61.727 3.326 RESID 48 (C): CB 28.741 28.741 25.896 2.845 RESID 49 (R): N 115.039 115.039 117.744 -2.705 RESID 49 (R): HA 3.898 3.898 4.003 -0.105 RESID 49 (R): C 177.871 177.871 176.864 1.007 RESID 49 (R): CA 59.837 59.837 58.095 1.742 RESID 49 (R): CB 30.585 30.585 29.654 0.931 RESID 49 (R): H 7.658 7.658 7.666 -0.008 RESID 50 (K): N 117.909 117.909 118.352 -0.443 RESID 50 (K): HA 4.098 4.098 4.229 -0.131 RESID 50 (K): C 177.723 177.723 177.377 0.346 RESID 50 (K): CA 58.198 58.198 57.767 0.431 RESID 50 (K): CB 32.803 32.803 32.927 -0.124 RESID 50 (K): H 7.385 7.385 7.583 -0.198 RESID 51 (E): N 117.196 117.196 120.689 -3.493 RESID 51 (E): HA 3.453 3.453 3.280 0.173 RESID 51 (E): C 179.194 179.194 178.760 0.434 RESID 51 (E): CA 57.754 57.754 59.425 -1.671 RESID 51 (E): CB 29.825 29.825 29.628 0.197 RESID 51 (E): H 7.764 7.764 7.727 0.037 RESID 52 (M): N 118.785 118.785 117.092 1.693 RESID 52 (M): HA 3.979 3.979 4.549 -0.570 RESID 52 (M): C 174.346 174.346 175.816 -1.470 RESID 52 (M): CA 62.384 62.384 61.575 0.809 RESID 52 (M): CB 32.805 32.805 30.879 1.926 RESID 52 (M): H 8.100 8.100 8.192 -0.092 RESID 53 (P): HA 4.299 4.299 4.341 -0.042 RESID 53 (P): C 179.242 179.242 179.589 -0.347 RESID 53 (P): CA 65.708 65.708 66.444 -0.736 RESID 53 (P): CB 31.570 31.570 31.389 0.181 RESID 54 (F): N 116.067 116.067 116.644 -0.577 RESID 54 (F): HA 4.372 4.372 4.177 0.195 RESID 54 (F): C 178.283 178.283 177.842 0.441 RESID 54 (F): CA 61.249 61.249 62.612 -1.363 RESID 54 (F): CB 38.366 38.366 38.440 -0.074 RESID 54 (F): H 7.251 7.251 7.740 -0.489 RESID 55 (I): N 122.051 122.051 120.463 1.588 RESID 55 (I): HA 3.746 3.746 3.927 -0.181 RESID 55 (I): C 179.005 179.005 178.145 0.860 RESID 55 (I): CA 66.678 66.678 66.111 0.567 RESID 55 (I): CB 37.449 37.449 37.812 -0.363 RESID 55 (I): H 7.935 7.935 8.772 -0.837 RESID 56 (E): N 120.941 120.941 120.564 0.377 RESID 56 (E): HA 4.578 4.578 4.192 0.386 RESID 56 (E): C 177.034 177.034 178.472 -1.438 RESID 56 (E): CA 59.607 59.607 59.875 -0.268 RESID 56 (E): CB 29.640 29.640 29.302 0.338 RESID 56 (E): H 8.657 8.657 8.877 -0.220 RESID 57 (K): N 114.712 114.712 118.643 -3.931 RESID 57 (K): HA 4.165 4.165 3.957 0.208 RESID 57 (K): C 177.831 177.831 178.916 -1.085 RESID 57 (K): CA 59.905 59.905 59.698 0.207 RESID 57 (K): CB 33.873 33.873 32.428 1.445 RESID 57 (K): H 7.719 7.719 7.986 -0.267 RESID 58 (D): N 114.953 114.953 116.935 -1.982 RESID 58 (D): HA 4.843 4.843 4.774 0.069 RESID 58 (D): C 176.515 176.515 179.322 -2.807 RESID 58 (D): CA 56.125 56.125 56.276 -0.151 RESID 58 (D): CB 42.087 42.087 42.247 -0.160 RESID 58 (D): H 8.783 8.783 8.391 0.392 RESID 59 (I): N 115.807 115.807 122.316 -6.509 RESID 59 (I): HA 4.268 4.268 3.913 0.355 RESID 59 (I): C 176.369 176.369 177.170 -0.801 RESID 59 (I): CA 63.757 63.757 63.896 -0.139 RESID 59 (I): CB 40.396 40.396 38.465 1.931 RESID 59 (I): H 7.455 7.455 7.936 -0.481 RESID 60 (W): N 120.937 120.937 120.533 0.404 RESID 60 (W): HA 4.727 4.727 4.323 0.404 RESID 60 (W): C 177.428 177.428 178.531 -1.103 RESID 60 (W): CA 60.644 60.644 59.753 0.891 RESID 60 (W): CB 30.907 30.907 30.497 0.410 RESID 60 (W): H 9.012 9.012 8.581 0.431 RESID 61 (L): N 113.624 113.624 118.811 -5.187 RESID 61 (L): HA 3.572 3.572 3.841 -0.269 RESID 61 (L): C 179.473 179.473 178.722 0.751 RESID 61 (L): CA 57.569 57.569 57.839 -0.270 RESID 61 (L): CB 41.040 41.040 41.446 -0.405 RESID 61 (L): H 9.210 9.210 8.493 0.717 RESID 62 (K): N 112.991 112.991 115.535 -2.544 RESID 62 (K): HA 3.889 3.889 4.000 -0.111 RESID 62 (K): C 178.111 178.111 177.054 1.057 RESID 62 (K): CA 56.667 56.667 57.142 -0.475 RESID 62 (K): CB 31.651 31.651 32.132 -0.481 RESID 62 (K): H 6.216 6.216 7.631 -1.415 RESID 63 (H): N 114.656 114.656 115.110 -0.454 RESID 63 (H): HA 4.943 4.943 4.628 0.315 RESID 63 (H): C 177.057 177.057 174.394 2.663 RESID 63 (H): CA 56.133 56.133 53.776 2.357 RESID 63 (H): CB 33.235 33.235 29.424 3.811 RESID 63 (H): H 7.067 7.067 7.598 -0.531 RESID 64 (K): N 119.155 119.155 122.177 -3.022 RESID 64 (K): HA 3.513 3.513 2.913 0.600 RESID 64 (K): C 177.074 177.074 177.079 -0.005 RESID 64 (K): CA 59.166 59.166 57.399 1.767 RESID 64 (K): CB 28.740 28.740 30.628 -1.888 RESID 64 (K): H 8.114 8.114 7.754 0.360 RESID 65 (D): N 117.882 117.882 124.948 -7.066 RESID 65 (D): HA 4.714 4.714 4.648 0.066 RESID 65 (D): C 175.195 175.195 177.581 -2.386 RESID 65 (D): CA 54.204 54.204 57.306 -3.102 RESID 65 (D): CB 40.564 40.564 40.423 0.141 RESID 65 (D): H 7.963 7.963 8.957 -0.994 RESID 66 (N): N 122.091 122.091 117.537 4.554 RESID 66 (N): HA 4.659 4.659 4.249 0.410 RESID 66 (N): C 176.046 176.046 174.758 1.288 RESID 66 (N): CA 52.799 52.799 55.641 -2.841 RESID 66 (N): CB 39.054 39.054 38.021 1.033 RESID 66 (N): H 8.184 8.184 8.585 -0.401 RESID 67 (A): N 128.893 128.893 118.878 10.015 RESID 67 (A): HA 4.295 4.295 4.258 0.037 RESID 67 (A): C 177.886 177.886 175.687 2.199 RESID 67 (A): CA 54.049 54.049 52.882 1.167 RESID 67 (A): CB 18.549 18.549 20.207 -1.658 RESID 67 (A): H 8.806 8.806 8.483 0.323 RESID 68 (D): N 116.612 116.612 116.707 -0.095 RESID 68 (D): HA 4.823 4.823 4.836 -0.013 RESID 68 (D): C 173.310 173.310 174.225 -0.915 RESID 68 (D): CA 54.202 54.202 53.951 0.251 RESID 68 (D): CB 40.892 40.892 41.689 -0.797 RESID 68 (D): H 8.759 8.759 7.986 0.773 RESID 69 (F): N 119.640 119.640 122.350 -2.710 RESID 69 (F): HA 5.741 5.741 5.566 0.175 RESID 69 (F): C 173.860 173.860 172.769 1.091 RESID 69 (F): CA 56.192 56.192 56.166 0.026 RESID 69 (F): CB 43.496 43.496 42.840 0.656 RESID 69 (F): H 7.912 7.912 8.659 -0.747 RESID 70 (A): N 130.226 130.226 129.292 0.934 RESID 70 (A): HA 4.321 4.321 4.823 -0.502 RESID 70 (A): C 171.945 171.945 174.283 -2.338 RESID 70 (A): CA 51.573 51.573 49.930 1.643 RESID 70 (A): CB 23.273 23.273 22.772 0.501 RESID 70 (A): H 8.298 8.298 8.761 -0.463 RESID 71 (L): N 122.090 122.090 123.930 -1.840 RESID 71 (L): HA 5.120 5.120 5.177 -0.057 RESID 71 (L): C 174.836 174.836 175.382 -0.546 RESID 71 (L): CA 53.348 53.348 53.716 -0.368 RESID 71 (L): CB 46.617 46.617 44.770 1.847 RESID 71 (L): H 7.217 7.217 8.479 -1.262 RESID 72 (I): N 123.189 123.189 124.839 -1.650 RESID 72 (I): HA 4.336 4.336 4.661 -0.325 RESID 72 (I): C 175.377 175.377 174.923 0.454 RESID 72 (I): CA 60.236 60.236 59.759 0.477 RESID 72 (I): CB 42.355 42.355 41.300 1.055 RESID 72 (I): H 8.211 8.211 8.987 -0.776 RESID 73 (G): N 114.189 114.189 115.194 -1.005 RESID 73 (G): C 172.626 172.626 172.621 0.005 RESID 73 (G): CA 44.213 44.213 43.859 0.354 RESID 73 (G): H 9.202 9.202 8.562 0.640 RESID 74 (I): N 126.577 126.577 124.711 1.866 RESID 74 (I): HA 3.873 3.873 5.271 -1.398 RESID 74 (I): C 174.792 174.792 174.231 0.561 RESID 74 (I): CA 61.660 61.660 59.789 1.871 RESID 74 (I): CB 37.394 37.394 41.794 -4.400 RESID 74 (I): H 9.279 9.279 9.169 0.110 RESID 75 (D): N 129.040 129.040 125.196 3.844 RESID 75 (D): HA 5.213 5.213 5.523 -0.310 RESID 75 (D): C 175.696 175.696 176.913 -1.217 RESID 75 (D): CA 52.425 52.425 52.082 0.343 RESID 75 (D): CB 41.673 41.673 44.036 -2.363 RESID 75 (D): H 8.592 8.592 8.969 -0.377 RESID 76 (R): N 128.762 128.762 126.209 2.553 RESID 76 (R): HA 4.346 4.346 4.680 -0.334 RESID 76 (R): C 174.562 174.562 176.390 -1.828 RESID 76 (R): CA 58.885 58.885 57.122 1.763 RESID 76 (R): CB 32.732 32.732 30.247 2.485 RESID 76 (R): H 8.842 8.842 8.391 0.451 RESID 77 (D): N 128.451 128.451 116.330 12.121 RESID 77 (D): HA 4.473 4.473 4.821 -0.348 RESID 77 (D): C 173.969 173.969 175.671 -1.702 RESID 77 (D): CA 56.139 56.139 54.924 1.215 RESID 77 (D): CB 42.541 42.541 43.517 -0.976 RESID 77 (D): H 8.256 8.256 8.498 -0.242 RESID 78 (E): N 114.796 114.796 121.588 -6.792 RESID 78 (E): HA 5.060 5.060 4.635 0.425 RESID 78 (E): C 174.225 174.225 174.722 -0.497 RESID 78 (E): CA 54.220 54.220 55.132 -0.912 RESID 78 (E): CB 32.842 32.842 30.093 2.749 RESID 78 (E): H 8.010 8.010 8.723 -0.713 RESID 79 (P): HA 4.579 4.579 4.522 0.057 RESID 79 (P): C 177.508 177.508 177.743 -0.235 RESID 79 (P): CA 62.067 62.067 62.358 -0.291 RESID 79 (P): CB 33.096 33.096 32.575 0.521 RESID 80 (L): N 122.209 122.209 120.756 1.453 RESID 80 (L): HA 3.927 3.927 3.905 0.022 RESID 80 (L): C 177.847 177.847 178.782 -0.935 RESID 80 (L): CA 59.188 59.188 59.495 -0.307 RESID 80 (L): CB 42.001 42.001 40.964 1.037 RESID 80 (L): H 8.943 8.943 8.436 0.507 RESID 81 (E): N 115.361 115.361 117.631 -2.270 RESID 81 (E): HA 3.999 3.999 4.059 -0.060 RESID 81 (E): C 180.044 180.044 178.931 1.113 RESID 81 (E): CA 60.552 60.552 59.150 1.402 RESID 81 (E): CB 28.723 28.723 28.271 0.452 RESID 81 (E): H 9.534 9.534 8.929 0.605 RESID 82 (K): N 118.582 118.582 119.781 -1.199 RESID 82 (K): HA 4.183 4.183 4.126 0.057 RESID 82 (K): C 179.226 179.226 178.600 0.626 RESID 82 (K): CA 58.248 58.248 58.416 -0.168 RESID 82 (K): CB 32.912 32.912 31.843 1.069 RESID 82 (K): H 7.332 7.332 7.439 -0.106 RESID 83 (V): N 122.971 122.971 120.868 2.103 RESID 83 (V): HA 3.554 3.554 3.754 -0.200 RESID 83 (V): C 178.331 178.331 178.445 -0.114 RESID 83 (V): CA 67.063 67.063 66.286 0.777 RESID 83 (V): CB 31.497 31.497 31.110 0.386 RESID 83 (V): H 7.743 7.743 7.899 -0.156 RESID 84 (L): N 119.209 119.209 119.565 -0.356 RESID 84 (L): HA 4.030 4.030 4.062 -0.032 RESID 84 (L): C 180.647 180.647 179.214 1.433 RESID 84 (L): CA 57.975 57.975 57.686 0.289 RESID 84 (L): CB 42.010 42.010 40.033 1.977 RESID 84 (L): H 8.706 8.706 8.810 -0.104 RESID 85 (A): N 120.801 120.801 121.850 -1.049 RESID 85 (A): HA 4.198 4.198 4.101 0.097 RESID 85 (A): C 180.253 180.253 179.212 1.041 RESID 85 (A): CA 54.947 54.947 54.784 0.163 RESID 85 (A): CB 17.973 17.973 18.461 -0.488 RESID 85 (A): H 7.440 7.440 7.764 -0.324 RESID 86 (F): N 123.035 123.035 119.336 3.699 RESID 86 (F): HA 4.905 4.905 4.065 0.840 RESID 86 (F): C 179.015 179.015 177.093 1.922 RESID 86 (F): CA 56.648 56.648 60.815 -4.167 RESID 86 (F): CB 39.249 39.249 39.446 -0.197 RESID 86 (F): H 8.040 8.040 8.129 -0.089 RESID 87 (A): N 123.932 123.932 121.538 2.394 RESID 87 (A): HA 3.480 3.480 3.869 -0.389 RESID 87 (A): C 179.800 179.800 179.625 0.175 RESID 87 (A): CA 55.183 55.183 54.830 0.353 RESID 87 (A): CB 17.602 17.602 18.535 -0.933 RESID 87 (A): H 8.453 8.453 8.414 0.039 RESID 88 (K): N 116.535 116.535 117.369 -0.834 RESID 88 (K): HA 4.030 4.030 4.003 0.027 RESID 88 (K): C 179.562 179.562 178.741 0.821 RESID 88 (K): CA 59.063 59.063 58.817 0.246 RESID 88 (K): CB 32.466 32.466 31.889 0.577 RESID 88 (K): H 7.664 7.664 7.796 -0.132 RESID 89 (S): N 113.619 113.619 115.643 -2.024 RESID 89 (S): HA 4.271 4.271 4.424 -0.153 RESID 89 (S): C 177.004 177.004 174.945 2.059 RESID 89 (S): CA 61.139 61.139 60.280 0.859 RESID 89 (S): CB 63.327 63.327 63.137 0.190 RESID 89 (S): H 8.417 8.417 7.934 0.483 RESID 90 (T): N 109.601 109.601 109.233 0.368 RESID 90 (T): HA 4.287 4.287 4.625 -0.338 RESID 90 (T): C 176.074 176.074 175.064 1.010 RESID 90 (T): CA 62.926 62.926 61.144 1.782 RESID 90 (T): CB 70.563 70.563 70.310 0.253 RESID 90 (T): H 7.710 7.710 7.690 0.020 RESID 91 (G): N 110.243 110.243 111.330 -1.087 RESID 91 (G): C 174.815 174.815 173.919 0.896 RESID 91 (G): CA 46.042 46.042 45.367 0.675 RESID 91 (G): H 7.609 7.609 7.611 -0.002 RESID 92 (V): N 112.099 112.099 122.103 -10.004 RESID 92 (V): HA 4.309 4.309 3.515 0.794 RESID 92 (V): C 178.372 178.372 175.941 2.431 RESID 92 (V): CA 60.696 60.696 62.902 -2.206 RESID 92 (V): CB 32.337 32.337 29.887 2.450 RESID 92 (V): H 7.046 7.046 7.888 -0.842 RESID 93 (T): N 114.289 114.289 114.231 0.058 RESID 93 (T): HA 4.457 4.457 4.544 -0.087 RESID 93 (T): C 175.115 175.115 174.336 0.779 RESID 93 (T): CA 61.280 61.280 61.708 -0.428 RESID 93 (T): CB 70.314 70.314 69.845 0.469 RESID 93 (T): H 10.844 10.844 9.307 1.537 RESID 94 (Y): N 122.050 122.050 120.412 1.638 RESID 94 (Y): HA 3.740 3.740 4.691 -0.951 RESID 94 (Y): C 171.563 171.563 172.864 -1.301 RESID 94 (Y): CA 53.080 53.080 53.034 0.046 RESID 94 (Y): CB 34.195 34.195 37.138 -2.943 RESID 94 (Y): H 6.391 6.391 7.047 -0.656 RESID 95 (P): HA 4.105 4.105 4.324 -0.219 RESID 95 (P): C 175.152 175.152 175.458 -0.306 RESID 95 (P): CA 63.799 63.799 62.865 0.934 RESID 95 (P): CB 32.919 32.919 32.311 0.608 RESID 96 (L): N 122.325 122.325 123.200 -0.875 RESID 96 (L): HA 5.143 5.143 5.289 -0.146 RESID 96 (L): C 176.072 176.072 176.551 -0.479 RESID 96 (L): CA 52.794 52.794 53.480 -0.686 RESID 96 (L): CB 45.567 45.567 45.346 0.221 RESID 96 (L): H 8.256 8.256 8.393 -0.137 RESID 97 (G): N 107.295 107.295 108.310 -1.015 RESID 97 (G): C 171.546 171.546 172.232 -0.686 RESID 97 (G): CA 44.069 44.069 43.668 0.401 RESID 97 (G): H 9.177 9.177 9.200 -0.023 RESID 98 (L): N 118.550 118.550 118.998 -0.448 RESID 98 (L): HA 4.872 4.872 5.334 -0.462 RESID 98 (L): C 176.132 176.132 175.102 1.030 RESID 98 (L): CA 54.460 54.460 53.109 1.351 RESID 98 (L): CB 43.567 43.567 44.505 -0.938 RESID 98 (L): H 8.106 8.106 8.753 -0.647 RESID 99 (D): N 118.061 118.061 121.317 -3.256 RESID 99 (D): HA 5.403 5.403 5.059 0.344 RESID 99 (D): C 175.069 175.069 174.008 1.061 RESID 99 (D): CA 51.057 51.057 51.158 -0.101 RESID 99 (D): CB 42.069 42.069 41.282 0.787 RESID 99 (D): H 8.481 8.481 9.135 -0.654 RESID 100 (P): HA 4.564 4.564 4.287 0.277 RESID 100 (P): C 179.600 179.600 177.296 2.304 RESID 100 (P): CA 64.020 64.020 63.473 0.547 RESID 100 (P): CB 31.455 31.455 31.174 0.281 RESID 101 (G): N 114.780 114.780 110.474 4.306 RESID 101 (G): C 173.600 173.600 174.539 -0.939 RESID 101 (G): CA 46.175 46.175 45.011 1.164 RESID 101 (G): H 9.045 9.045 8.720 0.325 RESID 102 (A): N 117.089 117.089 119.272 -2.183 RESID 102 (A): HA 4.376 4.376 4.030 0.346 RESID 102 (A): C 175.955 175.955 177.040 -1.085 RESID 102 (A): CA 52.693 52.693 52.694 -0.001 RESID 102 (A): CB 18.256 18.256 17.462 0.794 RESID 102 (A): H 8.257 8.257 8.212 0.045 RESID 103 (D): N 118.691 118.691 118.776 -0.085 RESID 103 (D): HA 4.444 4.444 4.418 0.026 RESID 103 (D): C 179.021 179.021 177.789 1.232 RESID 103 (D): CA 57.935 57.935 56.907 1.028 RESID 103 (D): CB 41.368 41.368 41.445 -0.077 RESID 103 (D): H 6.739 6.739 8.089 -1.350 RESID 104 (I): N 126.075 126.075 119.743 6.332 RESID 104 (I): HA 3.682 3.682 3.778 -0.096 RESID 104 (I): C 179.321 179.321 177.503 1.818 RESID 104 (I): CA 66.522 66.522 62.467 4.055 RESID 104 (I): CB 36.754 36.754 37.101 -0.347 RESID 104 (I): H 11.476 11.476 7.859 3.616 RESID 105 (F): N 124.513 124.513 119.876 4.637 RESID 105 (F): HA 3.646 3.646 3.405 0.241 RESID 105 (F): C 177.818 177.818 176.383 1.435 RESID 105 (F): CA 62.948 62.948 61.247 1.701 RESID 105 (F): CB 38.350 38.350 39.062 -0.712 RESID 105 (F): H 9.473 9.473 9.034 0.439 RESID 106 (A): N 115.835 115.835 119.285 -3.450 RESID 106 (A): HA 4.927 4.927 4.435 0.492 RESID 106 (A): C 179.271 179.271 178.042 1.229 RESID 106 (A): CA 52.672 52.672 53.626 -0.954 RESID 106 (A): CB 19.093 19.093 18.267 0.826 RESID 106 (A): H 8.418 8.418 7.414 1.004 RESID 107 (K): N 116.823 116.823 116.318 0.505 RESID 107 (K): HA 4.145 4.145 4.035 0.110 RESID 107 (K): C 176.006 176.006 176.689 -0.683 RESID 107 (K): CA 57.980 57.980 58.024 -0.044 RESID 107 (K): CB 33.041 33.041 31.978 1.063 RESID 107 (K): H 8.106 8.106 7.492 0.614 RESID 108 (Y): N 114.793 114.793 114.561 0.232 RESID 108 (Y): HA 4.311 4.311 4.552 -0.241 RESID 108 (Y): C 176.010 176.010 174.540 1.470 RESID 108 (Y): CA 59.270 59.270 58.803 0.467 RESID 108 (Y): CB 40.965 40.965 41.574 -0.609 RESID 108 (Y): H 7.811 7.811 7.338 0.473 RESID 109 (A): N 125.709 125.709 119.179 6.530 RESID 109 (A): HA 4.760 4.760 4.920 -0.160 RESID 109 (A): C 174.711 174.711 175.096 -0.385 RESID 109 (A): CA 50.276 50.276 49.267 1.009 RESID 109 (A): CB 21.924 21.924 21.445 0.479 RESID 109 (A): H 8.595 8.595 7.973 0.622 RESID 110 (L): N 117.834 117.834 118.708 -0.874 RESID 110 (L): HA 4.137 4.137 4.496 -0.359 RESID 110 (L): C 179.153 179.153 178.753 0.400 RESID 110 (L): CA 55.164 55.164 53.998 1.166 RESID 110 (L): CB 42.292 42.292 42.865 -0.573 RESID 110 (L): H 7.814 7.814 7.991 -0.177 RESID 111 (R): N 119.787 119.787 120.250 -0.463 RESID 111 (R): HA 3.916 3.916 4.231 -0.315 RESID 111 (R): C 176.962 176.962 176.370 0.592 RESID 111 (R): CA 60.538 60.538 58.732 1.806 RESID 111 (R): CB 30.424 30.424 30.173 0.251 RESID 111 (R): H 8.655 8.655 8.774 -0.119 RESID 112 (D): N 113.338 113.338 114.311 -0.973 RESID 112 (D): HA 4.662 4.662 4.571 0.091 RESID 112 (D): C 176.387 176.387 176.048 0.339 RESID 112 (D): CA 52.833 52.833 53.105 -0.272 RESID 112 (D): CB 40.135 40.135 40.595 -0.460 RESID 112 (D): H 8.205 8.205 8.186 0.019 RESID 113 (A): N 122.885 122.885 123.542 -0.657 RESID 113 (A): HA 4.347 4.347 4.451 -0.104 RESID 113 (A): C 177.740 177.740 177.858 -0.118 RESID 113 (A): CA 51.983 51.983 52.723 -0.740 RESID 113 (A): CB 20.558 20.558 20.088 0.470 RESID 113 (A): H 7.919 7.919 7.552 0.367 RESID 114 (G): CA 45.480 45.480 44.644 0.836 RESID 115 (I): N 122.165 122.165 122.757 -0.592 RESID 115 (I): HA 4.119 4.119 4.021 0.098 RESID 115 (I): CA 60.788 60.788 60.540 0.248 RESID 115 (I): CB 39.651 39.651 39.394 0.257 RESID 115 (I): H 8.253 8.253 8.115 0.138 RESID 116 (T): N 110.198 110.198 113.320 -3.122 RESID 116 (T): HA 4.101 4.101 4.046 0.054 RESID 116 (T): CA 62.947 62.947 63.650 -0.703 RESID 116 (T): CB 69.031 69.031 66.553 2.478 RESID 116 (T): H 7.033 7.033 8.157 -1.124 RESID 117 (R): N 130.624 130.624 122.909 7.715 RESID 117 (R): HA 4.997 4.997 5.244 -0.247 RESID 117 (R): C 173.296 173.296 174.616 -1.320 RESID 117 (R): CA 56.468 56.468 54.894 1.574 RESID 117 (R): CB 31.949 31.949 34.733 -2.784 RESID 117 (R): H 8.250 8.250 8.029 0.221 RESID 118 (N): N 118.226 118.226 122.675 -4.449 RESID 118 (N): HA 6.127 6.127 5.384 0.743 RESID 118 (N): C 173.805 173.805 173.601 0.204 RESID 118 (N): CA 51.759 51.759 52.544 -0.785 RESID 118 (N): CB 41.892 41.892 41.270 0.621 RESID 118 (N): H 7.730 7.730 9.332 -1.602 RESID 119 (V): N 120.477 120.477 124.458 -3.981 RESID 119 (V): HA 4.766 4.766 5.117 -0.351 RESID 119 (V): C 173.809 173.809 173.791 0.018 RESID 119 (V): CA 60.808 60.808 60.045 0.763 RESID 119 (V): CB 35.887 35.887 34.752 1.135 RESID 119 (V): H 9.269 9.269 9.152 0.117 RESID 120 (L): N 128.017 128.017 128.800 -0.783 RESID 120 (L): HA 5.350 5.350 5.011 0.339 RESID 120 (L): C 174.606 174.606 174.402 0.204 RESID 120 (L): CA 53.563 53.563 53.682 -0.119 RESID 120 (L): CB 46.211 46.211 45.731 0.480 RESID 120 (L): H 8.829 8.829 8.537 0.292 RESID 121 (I): N 131.629 131.629 127.934 3.695 RESID 121 (I): HA 4.799 4.799 4.970 -0.171 RESID 121 (I): C 174.731 174.731 175.028 -0.297 RESID 121 (I): CA 60.450 60.450 59.349 1.101 RESID 121 (I): CB 41.651 41.651 40.850 0.801 RESID 121 (I): H 9.659 9.659 9.200 0.459 RESID 122 (D): N 124.197 124.197 127.324 -3.127 RESID 122 (D): HA 4.513 4.513 4.802 -0.289 RESID 122 (D): C 177.586 177.586 177.401 0.185 RESID 122 (D): CA 52.442 52.442 53.395 -0.953 RESID 122 (D): CB 41.476 41.476 42.786 -1.310 RESID 122 (D): H 9.128 9.128 9.025 0.103 RESID 123 (R): N 113.396 113.396 116.693 -3.297 RESID 123 (R): HA 4.186 4.186 4.266 -0.080 RESID 123 (R): C 178.717 178.717 177.083 1.634 RESID 123 (R): CA 58.243 58.243 58.233 0.010 RESID 123 (R): CB 30.783 30.783 29.705 1.078 RESID 123 (R): H 7.870 7.870 8.653 -0.783 RESID 124 (E): N 117.427 117.427 118.481 -1.054 RESID 124 (E): HA 4.310 4.310 4.128 0.182 RESID 124 (E): C 176.034 176.034 177.095 -1.061 RESID 124 (E): CA 56.164 56.164 57.491 -1.327 RESID 124 (E): CB 30.541 30.541 30.226 0.315 RESID 124 (E): H 8.155 8.155 8.534 -0.379 RESID 125 (G): N 105.681 105.681 105.488 0.193 RESID 125 (G): C 174.204 174.204 173.376 0.828 RESID 125 (G): CA 45.160 45.160 44.730 0.430 RESID 125 (G): H 8.094 8.094 7.896 0.198 RESID 126 (K): N 122.326 122.326 120.815 1.511 RESID 126 (K): HA 4.647 4.647 5.301 -0.654 RESID 126 (K): C 176.390 176.390 176.012 0.378 RESID 126 (K): CA 55.393 55.393 54.482 0.911 RESID 126 (K): CB 33.569 33.569 35.094 -1.525 RESID 126 (K): H 8.502 8.502 8.856 -0.354 RESID 127 (I): N 121.946 121.946 122.407 -0.461 RESID 127 (I): HA 4.048 4.048 4.386 -0.338 RESID 127 (I): C 177.735 177.735 176.919 0.816 RESID 127 (I): CA 63.200 63.200 61.208 1.992 RESID 127 (I): CB 38.106 38.106 36.873 1.232 RESID 127 (I): H 8.739 8.739 9.122 -0.383 RESID 128 (V): N 122.026 122.026 122.537 -0.511 RESID 128 (V): HA 4.695 4.695 4.433 0.262 RESID 128 (V): C 175.968 175.968 175.234 0.734 RESID 128 (V): CA 61.535 61.535 60.922 0.613 RESID 128 (V): CB 33.996 33.996 32.699 1.298 RESID 128 (V): H 9.397 9.397 9.120 0.277 RESID 129 (K): N 121.635 121.635 120.202 1.433 RESID 129 (K): HA 4.359 4.359 4.437 -0.078 RESID 129 (K): C 172.896 172.896 173.665 -0.769 RESID 129 (K): CA 57.322 57.322 56.335 0.987 RESID 129 (K): CB 36.802 36.802 35.032 1.770 RESID 129 (K): H 7.708 7.708 7.373 0.335 RESID 130 (L): N 126.219 126.219 126.939 -0.720 RESID 130 (L): HA 5.140 5.140 5.156 -0.016 RESID 130 (L): C 176.956 176.956 176.422 0.534 RESID 130 (L): CA 53.572 53.572 53.642 -0.070 RESID 130 (L): CB 44.700 44.700 42.492 2.208 RESID 130 (L): H 8.301 8.301 8.487 -0.186 RESID 131 (T): N 113.484 113.484 120.786 -7.302 RESID 131 (T): HA 5.136 5.136 4.672 0.464 RESID 131 (T): C 175.492 175.492 173.516 1.976 RESID 131 (T): CA 61.033 61.033 61.208 -0.175 RESID 131 (T): CB 70.922 70.922 71.620 -0.698 RESID 131 (T): H 9.298 9.298 8.990 0.308 RESID 132 (R): HA 5.150 5.150 4.872 0.278 RESID 132 (R): CA 55.585 55.585 54.671 0.914 RESID 132 (R): CB 33.035 33.035 30.585 2.450 RESID 133 (L): N 118.967 118.967 125.491 -6.524 RESID 133 (L): HA 4.302 4.302 4.049 0.253 RESID 133 (L): CA 56.200 56.200 55.627 0.573 RESID 133 (L): CB 41.616 41.616 42.193 -0.577 RESID 133 (L): H 8.167 8.167 8.888 -0.721 RESID 134 (Y): N 124.816 124.816 124.037 0.779 RESID 134 (Y): HA 4.963 4.963 4.411 0.552 RESID 134 (Y): CA 57.154 57.154 58.149 -0.995 RESID 134 (Y): CB 38.948 38.948 38.040 0.908 RESID 134 (Y): H 7.805 7.805 8.698 -0.893 RESID 135 (N): HA 4.415 4.415 4.567 -0.152 RESID 135 (N): CA 51.995 51.995 51.754 0.241 RESID 135 (N): CB 40.521 40.521 39.334 1.187 RESID 136 (E): HA 3.694 3.694 3.239 0.455 RESID 136 (E): C 178.797 178.797 178.194 0.603 RESID 136 (E): CA 61.052 61.052 59.785 1.267 RESID 136 (E): CB 29.353 29.353 29.267 0.086 RESID 137 (E): N 120.717 120.717 118.642 2.075 RESID 137 (E): HA 4.176 4.176 4.058 0.118 RESID 137 (E): C 179.707 179.707 178.996 0.711 RESID 137 (E): CA 59.800 59.800 59.152 0.648 RESID 137 (E): CB 29.284 29.284 29.007 0.277 RESID 137 (E): H 8.364 8.364 8.496 -0.132 RESID 138 (E): N 122.448 122.448 120.310 2.138 RESID 138 (E): HA 4.190 4.190 4.098 0.092 RESID 138 (E): C 179.927 179.927 178.660 1.267 RESID 138 (E): CA 59.129 59.129 59.066 0.063 RESID 138 (E): CB 30.064 30.064 28.729 1.335 RESID 138 (E): H 8.448 8.448 8.346 0.102 RESID 139 (F): N 122.454 122.454 120.663 1.791 RESID 139 (F): HA 4.171 4.171 4.083 0.088 RESID 139 (F): C 177.370 177.370 177.150 0.220 RESID 139 (F): CA 62.690 62.690 61.627 1.063 RESID 139 (F): CB 39.579 39.579 38.967 0.612 RESID 139 (F): H 8.895 8.895 8.616 0.279 RESID 140 (A): N 120.155 120.155 121.815 -1.660 RESID 140 (A): HA 4.100 4.100 3.843 0.257 RESID 140 (A): C 181.270 181.270 179.359 1.911 RESID 140 (A): CA 55.203 55.203 55.451 -0.248 RESID 140 (A): CB 17.716 17.716 18.124 -0.408 RESID 140 (A): H 8.240 8.240 8.453 -0.213 RESID 141 (S): N 114.095 114.095 115.200 -1.105 RESID 141 (S): HA 4.267 4.267 4.134 0.133 RESID 141 (S): C 176.895 176.895 176.595 0.300 RESID 141 (S): CA 61.291 61.291 62.526 -1.236 RESID 141 (S): CB 62.690 62.690 62.952 -0.262 RESID 141 (S): H 7.835 7.835 7.881 -0.046 RESID 142 (L): N 126.764 126.764 122.615 4.149 RESID 142 (L): HA 3.908 3.908 3.974 -0.066 RESID 142 (L): C 176.876 176.876 178.109 -1.233 RESID 142 (L): CA 58.757 58.757 57.763 0.994 RESID 142 (L): CB 41.653 41.653 41.777 -0.124 RESID 142 (L): H 7.833 7.833 8.195 -0.362 RESID 143 (V): N 119.066 119.066 119.382 -0.316 RESID 143 (V): HA 3.174 3.174 3.354 -0.180 RESID 143 (V): C 178.479 178.479 178.340 0.139 RESID 143 (V): CA 66.864 66.864 66.617 0.247 RESID 143 (V): CB 32.350 32.350 30.569 1.781 RESID 143 (V): H 8.010 8.010 8.296 -0.286 RESID 144 (Q): N 118.170 118.170 117.602 0.568 RESID 144 (Q): HA 4.028 4.028 3.929 0.099 RESID 144 (Q): C 178.335 178.335 178.451 -0.116 RESID 144 (Q): CA 59.591 59.591 58.765 0.826 RESID 144 (Q): CB 32.906 32.906 27.976 4.930 RESID 144 (Q): H 7.935 7.935 7.713 0.222 RESID 145 (Q): N 119.839 119.839 120.271 -0.432 RESID 145 (Q): HA 4.029 4.029 4.002 0.027 RESID 145 (Q): C 178.686 178.686 178.565 0.121 RESID 145 (Q): CA 59.270 59.270 59.033 0.237 RESID 145 (Q): CB 27.587 27.587 28.537 -0.950 RESID 145 (Q): H 7.986 7.986 8.032 -0.046 RESID 146 (I): N 119.900 119.900 120.228 -0.328 RESID 146 (I): HA 3.345 3.345 3.577 -0.232 RESID 146 (I): C 177.393 177.393 177.956 -0.563 RESID 146 (I): CA 66.902 66.902 64.878 2.024 RESID 146 (I): CB 38.281 38.281 37.602 0.679 RESID 146 (I): H 8.171 8.171 8.453 -0.282 RESID 147 (N): N 116.163 116.163 118.336 -2.173 RESID 147 (N): HA 4.196 4.196 4.293 -0.097 RESID 147 (N): C 179.035 179.035 177.867 1.168 RESID 147 (N): CA 56.348 56.348 56.288 0.060 RESID 147 (N): CB 38.062 38.062 37.815 0.247 RESID 147 (N): H 7.896 7.896 8.347 -0.451 RESID 148 (E): N 118.645 118.645 120.836 -2.191 RESID 148 (E): HA 3.970 3.970 4.142 -0.172 RESID 148 (E): C 179.964 179.964 178.614 1.350 RESID 148 (E): CA 59.340 59.340 58.678 0.662 RESID 148 (E): CB 29.572 29.572 29.203 0.369 RESID 148 (E): H 8.311 8.311 7.993 0.318 RESID 149 (M): N 119.218 119.218 117.828 1.390 RESID 149 (M): HA 4.140 4.140 4.158 -0.018 RESID 149 (M): C 179.419 179.419 177.584 1.835 RESID 149 (M): CA 59.040 59.040 57.644 1.396 RESID 149 (M): CB 35.293 35.293 32.133 3.160 RESID 149 (M): H 8.527 8.527 7.619 0.908 RESID 150 (L): N 118.078 118.078 114.844 3.234 RESID 150 (L): HA 4.245 4.245 4.223 0.022 RESID 150 (L): C 178.141 178.141 177.605 0.536 RESID 150 (L): CA 55.824 55.824 54.675 1.149 RESID 150 (L): CB 41.533 41.533 40.355 1.178 RESID 150 (L): H 7.917 7.917 7.550 0.367 RESID 151 (K): N 120.096 120.096 118.116 1.980 RESID 151 (K): HA 4.181 4.181 4.375 -0.194 RESID 151 (K): C 177.029 177.029 177.331 -0.302 RESID 151 (K): CA 57.490 57.490 56.113 1.377 RESID 151 (K): CB 32.921 32.921 33.912 -0.991 RESID 151 (K): H 7.466 7.466 7.716 -0.250 RESID 152 (E): N 120.188 120.188 117.892 2.296 RESID 152 (E): HA 4.264 4.264 3.662 0.602 RESID 152 (E): C 177.259 177.259 177.923 -0.664 RESID 152 (E): CA 57.070 57.070 58.833 -1.763 RESID 152 (E): CB 30.385 30.385 29.215 1.170 RESID 152 (E): H 7.820 7.820 8.502 -0.682 RESID 153 (G): N 109.046 109.046 108.814 0.232 RESID 153 (G): C 174.204 174.204 173.878 0.326 RESID 153 (G): CA 45.327 45.327 45.404 -0.077 RESID 153 (G): H 8.278 8.278 8.187 0.091 RESID 158 (H): HA 4.606 4.606 4.908 -0.302 RESID 158 (H): C 174.423 174.423 173.721 0.702 RESID 158 (H): CA 56.235 56.235 54.785 1.450 RESID 158 (H): CB 31.028 31.028 31.924 -0.896 N HA C CA CB H RESID 4 (G): ----- ----- 0.652 1.268 ----- ----- RESID 5 (Y): -3.344 -0.154 2.294 2.882 0.064 -0.295 RESID 6 (I): -3.791 0.150 0.485 -0.595 -0.505 0.276 RESID 7 (V): -7.923 0.533 -0.461 -1.851 0.792 -0.493 RESID 8 (R): -5.324 -0.090 -0.063 -0.047 1.243 -0.472 RESID 9 (I): -3.813 -0.359 0.503 -0.240 -0.545 -0.399 RESID 10 (G): -0.689 ----- 0.636 -0.382 ----- -0.000 RESID 11 (E): -0.062 -0.319 1.112 1.180 -0.485 -0.015 RESID 12 (M): -0.499 0.016 0.485 0.193 -1.050 -0.063 RESID 13 (A): 1.224 -0.351 0.445 0.726 -0.638 -0.073 RESID 14 (P): ----- -0.053 0.037 0.700 0.986 ----- RESID 15 (D): 1.103 0.141 0.636 -1.064 -0.511 0.002 RESID 16 (F): -3.696 -0.137 -0.303 1.436 -1.536 0.492 RESID 17 (T): -0.650 -0.071 -1.005 0.482 1.007 0.068 RESID 18 (I): 0.745 0.346 -1.437 0.066 1.841 0.349 RESID 19 (T): 0.829 -0.144 -0.241 0.234 -0.176 0.411 RESID 20 (L): -2.233 0.284 1.448 -0.081 -0.707 0.032 RESID 21 (T): -4.791 -0.177 -0.400 -0.928 0.189 0.051 RESID 22 (D): -0.904 -0.037 0.937 -0.470 0.234 -0.338 RESID 23 (G): 0.370 ----- 0.927 0.039 ----- 0.313 RESID 24 (K): 0.597 0.115 -0.506 0.085 0.709 -0.090 RESID 25 (Q): -5.040 0.217 1.097 -0.210 1.770 -0.211 RESID 26 (V): 1.056 -0.145 0.036 1.841 1.214 0.051 RESID 27 (T): 3.584 0.330 0.530 -0.608 -0.074 -0.053 RESID 28 (L): 6.058 -0.130 1.780 1.488 -2.296 -0.169 RESID 29 (S): 0.121 -0.175 1.416 -0.100 -1.393 0.933 RESID 30 (S): 3.202 0.106 0.148 1.181 0.300 -0.026 RESID 31 (L): 2.423 -0.195 -0.282 0.155 -1.651 0.358 RESID 32 (R): -1.340 0.381 0.417 0.503 0.153 -0.211 RESID 33 (G): 1.781 ----- 0.650 -0.246 ----- 0.816 RESID 34 (K): -0.157 -0.072 -0.046 0.588 -1.631 0.552 RESID 35 (V): -0.457 -0.221 0.794 1.707 0.311 0.070 RESID 36 (V): -3.349 0.362 0.417 -0.369 2.717 0.162 RESID 37 (M): -1.699 0.352 -0.164 -0.655 0.810 -0.236 RESID 38 (L): -1.606 -0.302 0.614 -1.000 -2.357 0.023 RESID 39 (Q): 6.470 0.188 1.293 0.340 -3.577 0.108 RESID 40 (F): 7.396 -0.343 -0.225 2.252 -1.252 -0.335 RESID 41 (T): 1.209 0.621 -1.386 0.203 -0.427 -0.386 RESID 42 (A): 1.851 -0.713 1.453 1.537 -0.165 -0.300 RESID 43 (S): 1.382 -1.823 -0.387 -0.377 -0.483 0.412 RESID 44 (W): -1.118 -0.426 0.722 -1.476 0.758 -1.054 RESID 45 (C): 3.081 0.440 0.323 -1.332 1.642 0.096 RESID 46 (G): ----- ----- ----- 0.518 ----- ----- RESID 47 (V): ----- 0.089 ----- 1.473 0.011 ----- RESID 48 (C): ----- -0.369 1.720 3.326 2.845 ----- RESID 49 (R): -2.705 -0.105 1.007 1.742 0.931 -0.008 RESID 50 (K): -0.443 -0.131 0.346 0.431 -0.124 -0.198 RESID 51 (E): -3.493 0.173 0.434 -1.671 0.197 0.037 RESID 52 (M): 1.693 -0.570 -1.470 0.809 1.926 -0.092 RESID 53 (P): ----- -0.042 -0.347 -0.736 0.181 ----- RESID 54 (F): -0.577 0.195 0.441 -1.363 -0.074 -0.489 RESID 55 (I): 1.588 -0.181 0.860 0.567 -0.363 -0.837 RESID 56 (E): 0.377 0.386 -1.438 -0.268 0.338 -0.220 RESID 57 (K): -3.931 0.208 -1.085 0.207 1.445 -0.267 RESID 58 (D): -1.982 0.069 -2.807 -0.151 -0.160 0.392 RESID 59 (I): -6.509 0.355 -0.801 -0.139 1.931 -0.481 RESID 60 (W): 0.404 0.404 -1.103 0.891 0.410 0.431 RESID 61 (L): -5.187 -0.269 0.751 -0.270 -0.405 0.717 RESID 62 (K): -2.544 -0.111 1.057 -0.475 -0.481 -1.415 RESID 63 (H): -0.454 0.315 2.663 2.357 3.811 -0.531 RESID 64 (K): -3.022 0.600 -0.005 1.767 -1.888 0.360 RESID 65 (D): -7.066 0.066 -2.386 -3.102 0.141 -0.994 RESID 66 (N): 4.554 0.410 1.288 -2.841 1.033 -0.401 RESID 67 (A): 10.015 0.037 2.199 1.167 -1.658 0.323 RESID 68 (D): -0.095 -0.013 -0.915 0.251 -0.797 0.773 RESID 69 (F): -2.710 0.175 1.091 0.026 0.656 -0.747 RESID 70 (A): 0.934 -0.502 -2.338 1.643 0.501 -0.463 RESID 71 (L): -1.840 -0.057 -0.546 -0.368 1.847 -1.262 RESID 72 (I): -1.650 -0.325 0.454 0.477 1.055 -0.776 RESID 73 (G): -1.005 ----- 0.005 0.354 ----- 0.640 RESID 74 (I): 1.866 -1.398 0.561 1.871 -4.400 0.110 RESID 75 (D): 3.844 -0.310 -1.217 0.343 -2.363 -0.377 RESID 76 (R): 2.553 -0.334 -1.828 1.763 2.485 0.451 RESID 77 (D): 12.121 -0.348 -1.702 1.215 -0.976 -0.242 RESID 78 (E): -6.792 0.425 -0.497 -0.912 2.749 -0.713 RESID 79 (P): ----- 0.057 -0.235 -0.291 0.521 ----- RESID 80 (L): 1.453 0.022 -0.935 -0.307 1.037 0.507 RESID 81 (E): -2.270 -0.060 1.113 1.402 0.452 0.605 RESID 82 (K): -1.199 0.057 0.626 -0.168 1.069 -0.106 RESID 83 (V): 2.103 -0.200 -0.114 0.777 0.386 -0.156 RESID 84 (L): -0.356 -0.032 1.433 0.289 1.977 -0.104 RESID 85 (A): -1.049 0.097 1.041 0.163 -0.488 -0.324 RESID 86 (F): 3.699 0.840 1.922 -4.167 -0.197 -0.089 RESID 87 (A): 2.394 -0.389 0.175 0.353 -0.933 0.039 RESID 88 (K): -0.834 0.027 0.821 0.246 0.577 -0.132 RESID 89 (S): -2.024 -0.153 2.059 0.859 0.190 0.483 RESID 90 (T): 0.368 -0.338 1.010 1.782 0.253 0.020 RESID 91 (G): -1.087 ----- 0.896 0.675 ----- -0.002 RESID 92 (V): -10.004 0.794 2.431 -2.206 2.450 -0.842 RESID 93 (T): 0.058 -0.087 0.779 -0.428 0.469 1.537 RESID 94 (Y): 1.638 -0.951 -1.301 0.046 -2.943 -0.656 RESID 95 (P): ----- -0.219 -0.306 0.934 0.608 ----- RESID 96 (L): -0.875 -0.146 -0.479 -0.686 0.221 -0.137 RESID 97 (G): -1.015 ----- -0.686 0.401 ----- -0.023 RESID 98 (L): -0.448 -0.462 1.030 1.351 -0.938 -0.647 RESID 99 (D): -3.256 0.344 1.061 -0.101 0.787 -0.654 RESID 100 (P): ----- 0.277 2.304 0.547 0.281 ----- RESID 101 (G): 4.306 ----- -0.939 1.164 ----- 0.325 RESID 102 (A): -2.183 0.346 -1.085 -0.001 0.794 0.045 RESID 103 (D): -0.085 0.026 1.232 1.028 -0.077 -1.350 RESID 104 (I): 6.332 -0.096 1.818 4.055 -0.347 3.616 RESID 105 (F): 4.637 0.241 1.435 1.701 -0.712 0.439 RESID 106 (A): -3.450 0.492 1.229 -0.954 0.826 1.004 RESID 107 (K): 0.505 0.110 -0.683 -0.044 1.063 0.614 RESID 108 (Y): 0.232 -0.241 1.470 0.467 -0.609 0.473 RESID 109 (A): 6.530 -0.160 -0.385 1.009 0.479 0.622 RESID 110 (L): -0.874 -0.359 0.400 1.166 -0.573 -0.177 RESID 111 (R): -0.463 -0.315 0.592 1.806 0.251 -0.119 RESID 112 (D): -0.973 0.091 0.339 -0.272 -0.460 0.019 RESID 113 (A): -0.657 -0.104 -0.118 -0.740 0.470 0.367 RESID 114 (G): ----- ----- ----- 0.836 ----- ----- RESID 115 (I): -0.592 0.098 ----- 0.248 0.257 0.138 RESID 116 (T): -3.122 0.054 ----- -0.703 2.478 -1.124 RESID 117 (R): 7.715 -0.247 -1.320 1.574 -2.784 0.221 RESID 118 (N): -4.449 0.743 0.204 -0.785 0.621 -1.602 RESID 119 (V): -3.981 -0.351 0.018 0.763 1.135 0.117 RESID 120 (L): -0.783 0.339 0.204 -0.119 0.480 0.292 RESID 121 (I): 3.695 -0.171 -0.297 1.101 0.801 0.459 RESID 122 (D): -3.127 -0.289 0.185 -0.953 -1.310 0.103 RESID 123 (R): -3.297 -0.080 1.634 0.010 1.078 -0.783 RESID 124 (E): -1.054 0.182 -1.061 -1.327 0.315 -0.379 RESID 125 (G): 0.193 ----- 0.828 0.430 ----- 0.198 RESID 126 (K): 1.511 -0.654 0.378 0.911 -1.525 -0.354 RESID 127 (I): -0.461 -0.338 0.816 1.992 1.232 -0.383 RESID 128 (V): -0.511 0.262 0.734 0.613 1.298 0.277 RESID 129 (K): 1.433 -0.078 -0.769 0.987 1.770 0.335 RESID 130 (L): -0.720 -0.016 0.534 -0.070 2.208 -0.186 RESID 131 (T): -7.302 0.464 1.976 -0.175 -0.698 0.308 RESID 132 (R): ----- 0.278 ----- 0.914 2.450 ----- RESID 133 (L): -6.524 0.253 ----- 0.573 -0.577 -0.721 RESID 134 (Y): 0.779 0.552 ----- -0.995 0.908 -0.893 RESID 135 (N): ----- -0.152 ----- 0.241 1.187 ----- RESID 136 (E): ----- 0.455 0.603 1.267 0.086 ----- RESID 137 (E): 2.075 0.118 0.711 0.648 0.277 -0.132 RESID 138 (E): 2.138 0.092 1.267 0.063 1.335 0.102 RESID 139 (F): 1.791 0.088 0.220 1.063 0.612 0.279 RESID 140 (A): -1.660 0.257 1.911 -0.248 -0.408 -0.213 RESID 141 (S): -1.105 0.133 0.300 -1.236 -0.262 -0.046 RESID 142 (L): 4.149 -0.066 -1.233 0.994 -0.124 -0.362 RESID 143 (V): -0.316 -0.180 0.139 0.247 1.781 -0.286 RESID 144 (Q): 0.568 0.099 -0.116 0.826 4.930 0.222 RESID 145 (Q): -0.432 0.027 0.121 0.237 -0.950 -0.046 RESID 146 (I): -0.328 -0.232 -0.563 2.024 0.679 -0.282 RESID 147 (N): -2.173 -0.097 1.168 0.060 0.247 -0.451 RESID 148 (E): -2.191 -0.172 1.350 0.662 0.369 0.318 RESID 149 (M): 1.390 -0.018 1.835 1.396 3.160 0.908 RESID 150 (L): 3.234 0.022 0.536 1.149 1.178 0.367 RESID 151 (K): 1.980 -0.194 -0.302 1.377 -0.991 -0.250 RESID 152 (E): 2.296 0.602 -0.664 -1.763 1.170 -0.682 RESID 153 (G): 0.232 ----- 0.326 -0.077 ----- 0.091 RESID 158 (H): ----- -0.302 0.702 1.450 -0.896 ----- DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 137 Average Difference: 0.203 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 164 Average Difference: -0.007 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 142 Average Difference: -0.296 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 152 Average Difference: -0.342 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 140 Average Difference: -0.266 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 137 Average Difference: 0.038 +/- 0.594 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.508 -0.578 RESID 3 (L): CA 58.669 58.669 54.673 3.996 RESID 3 (L): CB 42.010 42.010 41.956 0.053 RESID 4 (G): C 173.604 173.604 172.868 0.736 RESID 4 (G): CA 46.072 46.072 44.307 1.765 RESID 5 (Y): N 116.195 116.195 123.495 -7.300 RESID 5 (Y): HA 4.769 4.769 4.554 0.215 RESID 5 (Y): C 177.898 177.898 176.077 1.821 RESID 5 (Y): CA 60.102 60.102 58.524 1.578 RESID 5 (Y): CB 39.615 39.615 39.839 -0.224 RESID 5 (Y): H 7.849 7.849 7.706 0.143 RESID 6 (I): N 115.338 115.338 119.634 -4.296 RESID 6 (I): HA 4.514 4.514 4.358 0.156 RESID 6 (I): C 175.977 175.977 175.787 0.190 RESID 6 (I): CA 61.623 61.623 61.902 -0.279 RESID 6 (I): CB 38.270 38.270 38.843 -0.573 RESID 6 (I): H 8.687 8.687 7.932 0.755 RESID 7 (V): N 113.122 113.122 119.200 -6.078 RESID 7 (V): HA 4.730 4.730 4.168 0.562 RESID 7 (V): C 174.331 174.331 175.295 -0.964 RESID 7 (V): CA 58.867 58.867 61.502 -2.635 RESID 7 (V): CB 34.475 34.475 33.159 1.316 RESID 7 (V): H 6.845 6.845 7.401 -0.556 RESID 8 (R): N 117.597 117.597 123.925 -6.328 RESID 8 (R): HA 4.539 4.539 4.593 -0.054 RESID 8 (R): C 175.618 175.618 175.360 0.258 RESID 8 (R): CA 53.717 53.717 53.864 -0.147 RESID 8 (R): CB 34.126 34.126 33.223 0.903 RESID 8 (R): H 7.978 7.978 8.376 -0.398 RESID 9 (I): N 118.377 118.377 121.800 -3.423 RESID 9 (I): HA 3.465 3.465 4.069 -0.604 RESID 9 (I): C 177.771 177.771 177.645 0.126 RESID 9 (I): CA 62.350 62.350 62.756 -0.406 RESID 9 (I): CB 37.049 37.049 36.976 0.073 RESID 9 (I): H 8.085 8.085 8.477 -0.392 RESID 10 (G): N 115.204 115.204 116.082 -0.878 RESID 10 (G): C 174.235 174.235 173.605 0.630 RESID 10 (G): CA 44.763 44.763 44.763 -0.000 RESID 10 (G): H 9.149 9.149 9.177 -0.028 RESID 11 (E): N 119.157 119.157 120.891 -1.734 RESID 11 (E): HA 4.392 4.392 4.550 -0.158 RESID 11 (E): C 176.729 176.729 176.409 0.320 RESID 11 (E): CA 55.108 55.108 54.343 0.765 RESID 11 (E): CB 31.473 31.473 31.024 0.449 RESID 11 (E): H 7.631 7.631 7.741 -0.110 RESID 12 (M): N 119.646 119.646 122.635 -2.989 RESID 12 (M): HA 4.593 4.593 4.654 -0.062 RESID 12 (M): C 177.162 177.162 176.958 0.204 RESID 12 (M): CA 54.475 54.475 54.256 0.219 RESID 12 (M): CB 30.749 30.749 31.655 -0.906 RESID 12 (M): H 8.566 8.566 8.550 0.016 RESID 13 (A): N 129.735 129.735 129.489 0.246 RESID 13 (A): HA 4.293 4.293 4.817 -0.524 RESID 13 (A): C 175.992 175.992 175.510 0.482 RESID 13 (A): CA 50.676 50.676 49.986 0.690 RESID 13 (A): CB 18.125 18.125 19.079 -0.955 RESID 13 (A): H 8.626 8.626 8.933 -0.307 RESID 14 (P): HA 4.253 4.253 4.375 -0.122 RESID 14 (P): C 176.066 176.066 176.088 -0.022 RESID 14 (P): CA 63.478 63.478 62.905 0.573 RESID 14 (P): CB 32.987 32.987 31.965 1.022 RESID 15 (D): N 123.075 123.075 120.367 2.708 RESID 15 (D): HA 4.700 4.700 4.628 0.072 RESID 15 (D): C 176.067 176.067 175.842 0.225 RESID 15 (D): CA 53.628 53.628 54.271 -0.643 RESID 15 (D): CB 41.613 41.613 43.223 -1.610 RESID 15 (D): H 8.373 8.373 8.386 -0.013 RESID 16 (F): N 114.256 114.256 114.514 -0.258 RESID 16 (F): HA 4.869 4.869 4.831 0.038 RESID 16 (F): C 173.028 173.028 173.412 -0.384 RESID 16 (F): CA 56.721 56.721 57.082 -0.361 RESID 16 (F): CB 40.560 40.560 40.194 0.366 RESID 16 (F): H 7.950 7.950 8.008 -0.058 RESID 17 (T): N 116.459 116.459 117.196 -0.737 RESID 17 (T): HA 5.244 5.244 4.892 0.352 RESID 17 (T): C 172.722 172.722 173.742 -1.020 RESID 17 (T): CA 62.061 62.061 62.032 0.029 RESID 17 (T): CB 70.882 70.882 69.034 1.848 RESID 17 (T): H 8.596 8.596 8.578 0.018 RESID 18 (I): N 128.165 128.165 127.443 0.722 RESID 18 (I): HA 4.995 4.995 4.553 0.442 RESID 18 (I): C 172.309 172.309 174.135 -1.826 RESID 18 (I): CA 59.123 59.123 59.507 -0.384 RESID 18 (I): CB 43.984 43.984 41.420 2.563 RESID 18 (I): H 9.574 9.574 9.084 0.490 RESID 19 (T): N 124.473 124.473 124.366 0.107 RESID 19 (T): HA 4.821 4.821 4.745 0.076 RESID 19 (T): C 174.104 174.104 174.402 -0.298 RESID 19 (T): CA 62.316 62.316 62.551 -0.235 RESID 19 (T): CB 69.287 69.287 68.634 0.653 RESID 19 (T): H 9.081 9.081 8.778 0.303 RESID 20 (L): N 125.167 125.167 128.084 -2.917 RESID 20 (L): HA 5.082 5.082 4.893 0.189 RESID 20 (L): C 181.023 181.023 179.530 1.493 RESID 20 (L): CA 54.191 54.191 54.319 -0.128 RESID 20 (L): CB 42.219 42.219 42.955 -0.736 RESID 20 (L): H 9.227 9.227 9.246 -0.019 RESID 21 (T): N 109.887 109.887 114.783 -4.896 RESID 21 (T): HA 3.831 3.831 4.009 -0.178 RESID 21 (T): C 174.716 174.716 175.568 -0.852 RESID 21 (T): CA 64.992 64.992 66.065 -1.073 RESID 21 (T): CB 68.529 68.529 68.412 0.117 RESID 21 (T): H 8.603 8.603 9.008 -0.405 RESID 22 (D): N 117.311 117.311 120.089 -2.778 RESID 22 (D): HA 4.594 4.594 4.590 0.004 RESID 22 (D): C 177.771 177.771 176.797 0.974 RESID 22 (D): CA 53.173 53.173 53.797 -0.624 RESID 22 (D): CB 40.449 40.449 40.803 -0.354 RESID 22 (D): H 7.530 7.530 7.999 -0.469 RESID 23 (G): N 108.847 108.847 107.986 0.861 RESID 23 (G): C 174.806 174.806 173.883 0.923 RESID 23 (G): CA 45.028 45.028 45.374 -0.346 RESID 23 (G): H 8.203 8.203 7.928 0.275 RESID 24 (K): N 122.092 122.092 120.647 1.445 RESID 24 (K): HA 4.267 4.267 4.425 -0.158 RESID 24 (K): C 175.350 175.350 175.676 -0.326 RESID 24 (K): CA 57.060 57.060 55.212 1.848 RESID 24 (K): CB 33.271 33.271 31.983 1.288 RESID 24 (K): H 7.881 7.881 8.091 -0.210 RESID 25 (Q): N 119.585 119.585 125.273 -5.688 RESID 25 (Q): HA 5.561 5.561 5.004 0.557 RESID 25 (Q): C 176.631 176.631 175.501 1.130 RESID 25 (Q): CA 54.572 54.572 55.333 -0.761 RESID 25 (Q): CB 31.621 31.621 29.236 2.385 RESID 25 (Q): H 8.365 8.365 8.804 -0.439 RESID 26 (V): N 123.115 123.115 125.709 -2.594 RESID 26 (V): HA 4.466 4.466 4.493 -0.027 RESID 26 (V): C 174.390 174.390 173.983 0.407 RESID 26 (V): CA 61.142 61.142 59.534 1.608 RESID 26 (V): CB 35.962 35.962 34.351 1.611 RESID 26 (V): H 9.069 9.069 9.111 -0.042 RESID 27 (T): N 122.509 122.509 123.747 -1.238 RESID 27 (T): HA 5.437 5.437 4.955 0.482 RESID 27 (T): C 176.330 176.330 175.560 0.770 RESID 27 (T): CA 60.068 60.068 60.987 -0.919 RESID 27 (T): CB 70.655 70.655 69.995 0.660 RESID 27 (T): H 8.256 8.256 8.604 -0.348 RESID 28 (L): N 131.816 131.816 127.297 4.519 RESID 28 (L): HA 3.607 3.607 3.776 -0.169 RESID 28 (L): C 180.093 180.093 178.398 1.695 RESID 28 (L): CA 59.264 59.264 57.555 1.709 RESID 28 (L): CB 39.396 39.396 41.709 -2.313 RESID 28 (L): H 8.311 8.311 8.551 -0.240 RESID 29 (S): N 114.727 114.727 114.597 0.130 RESID 29 (S): HA 4.003 4.003 4.157 -0.154 RESID 29 (S): C 177.762 177.762 175.561 2.201 RESID 29 (S): CA 60.896 60.896 60.589 0.307 RESID 29 (S): CB 61.091 61.091 62.667 -1.577 RESID 29 (S): H 9.491 9.491 8.465 1.026 RESID 30 (S): N 119.100 119.100 114.275 4.825 RESID 30 (S): HA 4.476 4.476 4.396 0.080 RESID 30 (S): C 175.104 175.104 175.151 -0.047 RESID 30 (S): CA 60.661 60.661 59.493 1.168 RESID 30 (S): CB 63.174 63.174 63.606 -0.432 RESID 30 (S): H 7.878 7.878 7.772 0.106 RESID 31 (L): N 121.415 121.415 119.883 1.532 RESID 31 (L): HA 4.258 4.258 4.466 -0.208 RESID 31 (L): C 175.710 175.710 176.258 -0.548 RESID 31 (L): CA 53.804 53.804 54.322 -0.518 RESID 31 (L): CB 41.285 41.285 43.141 -1.856 RESID 31 (L): H 8.026 8.026 7.860 0.166 RESID 32 (R): N 119.061 119.061 121.072 -2.011 RESID 32 (R): HA 4.411 4.411 4.149 0.262 RESID 32 (R): C 177.585 177.585 176.704 0.881 RESID 32 (R): CA 57.590 57.590 56.866 0.724 RESID 32 (R): CB 29.497 29.497 28.214 1.283 RESID 32 (R): H 6.788 6.788 7.492 -0.704 RESID 33 (G): N 114.033 114.033 112.565 1.468 RESID 33 (G): C 173.456 173.456 173.238 0.218 RESID 33 (G): CA 44.684 44.684 44.851 -0.167 RESID 33 (G): H 9.120 9.120 8.336 0.784 RESID 34 (K): N 120.270 120.270 120.361 -0.091 RESID 34 (K): HA 4.606 4.606 5.386 -0.780 RESID 34 (K): C 175.350 175.350 176.823 -1.473 RESID 34 (K): CA 54.786 54.786 53.949 0.837 RESID 34 (K): CB 34.125 34.125 36.024 -1.899 RESID 34 (K): H 8.146 8.146 8.017 0.129 RESID 35 (V): N 122.059 122.059 119.344 2.715 RESID 35 (V): HA 4.020 4.020 4.218 -0.198 RESID 35 (V): C 174.699 174.699 174.099 0.600 RESID 35 (V): CA 63.108 63.108 61.629 1.479 RESID 35 (V): CB 33.022 33.022 30.981 2.041 RESID 35 (V): H 8.757 8.757 8.881 -0.124 RESID 36 (V): N 125.815 125.815 127.843 -2.028 RESID 36 (V): HA 4.856 4.856 4.559 0.297 RESID 36 (V): C 174.622 174.622 174.321 0.301 RESID 36 (V): CA 60.078 60.078 60.887 -0.809 RESID 36 (V): CB 35.605 35.605 33.565 2.040 RESID 36 (V): H 8.485 8.485 8.861 -0.376 RESID 37 (M): N 126.478 126.478 127.812 -1.334 RESID 37 (M): HA 5.383 5.383 4.842 0.541 RESID 37 (M): C 173.473 173.473 173.801 -0.328 RESID 37 (M): CA 53.661 53.661 54.529 -0.868 RESID 37 (M): CB 35.948 35.948 34.527 1.421 RESID 37 (M): H 8.694 8.694 8.802 -0.108 RESID 38 (L): N 124.275 124.275 126.546 -2.271 RESID 38 (L): HA 5.100 5.100 5.628 -0.528 RESID 38 (L): C 175.828 175.828 175.597 0.231 RESID 38 (L): CA 52.144 52.144 52.814 -0.670 RESID 38 (L): CB 42.898 42.898 45.321 -2.423 RESID 38 (L): H 9.181 9.181 9.102 0.079 RESID 39 (Q): N 124.390 124.390 117.843 6.547 RESID 39 (Q): HA 5.369 5.369 5.038 0.331 RESID 39 (Q): C 175.696 175.696 174.247 1.449 RESID 39 (Q): CA 54.025 54.025 54.151 -0.126 RESID 39 (Q): CB 28.735 28.735 32.151 -3.416 RESID 39 (Q): H 8.325 8.325 8.237 0.088 RESID 40 (F): N 128.800 128.800 122.278 6.522 RESID 40 (F): HA 5.182 5.182 5.978 -0.796 RESID 40 (F): C 175.432 175.432 175.793 -0.361 RESID 40 (F): CA 59.370 59.370 56.657 2.713 RESID 40 (F): CB 39.256 39.256 41.526 -2.270 RESID 40 (F): H 8.899 8.899 9.282 -0.383 RESID 41 (T): N 117.616 117.616 116.519 1.097 RESID 41 (T): HA 5.274 5.274 4.664 0.610 RESID 41 (T): C 170.795 170.795 172.064 -1.269 RESID 41 (T): CA 59.448 59.448 59.007 0.441 RESID 41 (T): CB 70.892 70.892 71.554 -0.662 RESID 41 (T): H 8.589 8.589 8.928 -0.339 RESID 42 (A): N 122.005 122.005 122.663 -0.658 RESID 42 (A): HA 4.162 4.162 4.257 -0.095 RESID 42 (A): C 177.618 177.618 176.231 1.387 RESID 42 (A): CA 52.454 52.454 50.507 1.947 RESID 42 (A): CB 20.704 20.704 21.615 -0.911 RESID 42 (A): H 7.201 7.201 7.832 -0.631 RESID 43 (S): N 117.426 117.426 116.470 0.956 RESID 43 (S): HA 1.542 1.542 3.743 -2.201 RESID 43 (S): C 174.845 174.845 175.250 -0.405 RESID 43 (S): CA 60.202 60.202 60.130 0.072 RESID 43 (S): CB 63.040 63.040 63.342 -0.302 RESID 43 (S): H 9.472 9.472 9.247 0.225 RESID 44 (W): N 116.512 116.512 116.976 -0.464 RESID 44 (W): HA 4.495 4.495 5.033 -0.538 RESID 44 (W): C 176.297 176.297 175.593 0.704 RESID 44 (W): CA 53.405 53.405 54.863 -1.458 RESID 44 (W): CB 29.450 29.450 28.826 0.624 RESID 44 (W): H 6.345 6.345 7.146 -0.801 RESID 45 (C): N 125.015 125.015 122.178 2.837 RESID 45 (C): HA 4.501 4.501 4.421 0.080 RESID 45 (C): C 176.409 176.409 176.263 0.146 RESID 45 (C): CA 58.904 58.904 58.959 -0.055 RESID 45 (C): CB 28.203 28.203 26.739 1.464 RESID 45 (C): H 6.982 6.982 7.094 -0.112 RESID 46 (G): CA 47.225 47.225 46.637 0.588 RESID 47 (V): HA 3.804 3.804 3.898 -0.094 RESID 47 (V): CA 66.661 66.661 65.633 1.028 RESID 47 (V): CB 31.506 31.506 31.629 -0.123 RESID 48 (C): HA 3.875 3.875 4.329 -0.454 RESID 48 (C): C 177.961 177.961 176.322 1.639 RESID 48 (C): CA 65.053 65.053 63.278 1.776 RESID 48 (C): CB 28.741 28.741 26.668 2.073 RESID 49 (R): N 115.039 115.039 116.451 -1.412 RESID 49 (R): HA 3.898 3.898 4.010 -0.112 RESID 49 (R): C 177.871 177.871 177.068 0.803 RESID 49 (R): CA 59.837 59.837 58.383 1.454 RESID 49 (R): CB 30.585 30.585 29.329 1.256 RESID 49 (R): H 7.658 7.658 7.741 -0.083 RESID 50 (K): N 117.909 117.909 117.574 0.335 RESID 50 (K): HA 4.098 4.098 4.247 -0.149 RESID 50 (K): C 177.723 177.723 178.141 -0.418 RESID 50 (K): CA 58.198 58.198 57.677 0.521 RESID 50 (K): CB 32.803 32.803 32.759 0.044 RESID 50 (K): H 7.385 7.385 7.783 -0.398 RESID 51 (E): N 117.196 117.196 120.151 -2.955 RESID 51 (E): HA 3.453 3.453 3.707 -0.254 RESID 51 (E): C 179.194 179.194 179.009 0.185 RESID 51 (E): CA 57.754 57.754 58.866 -1.112 RESID 51 (E): CB 29.825 29.825 29.210 0.615 RESID 51 (E): H 7.764 7.764 7.429 0.335 RESID 52 (M): N 118.785 118.785 120.241 -1.456 RESID 52 (M): HA 3.979 3.979 4.527 -0.548 RESID 52 (M): C 174.346 174.346 175.757 -1.411 RESID 52 (M): CA 62.384 62.384 60.271 2.113 RESID 52 (M): CB 32.805 32.805 29.864 2.941 RESID 52 (M): H 8.100 8.100 8.907 -0.807 RESID 53 (P): HA 4.299 4.299 4.605 -0.306 RESID 53 (P): C 179.242 179.242 179.792 -0.550 RESID 53 (P): CA 65.708 65.708 65.514 0.194 RESID 53 (P): CB 31.570 31.570 31.171 0.399 RESID 54 (F): N 116.067 116.067 118.139 -2.072 RESID 54 (F): HA 4.372 4.372 4.203 0.169 RESID 54 (F): C 178.283 178.283 178.394 -0.111 RESID 54 (F): CA 61.249 61.249 62.730 -1.481 RESID 54 (F): CB 38.366 38.366 38.401 -0.035 RESID 54 (F): H 7.251 7.251 7.570 -0.319 RESID 55 (I): N 122.051 122.051 120.042 2.009 RESID 55 (I): HA 3.746 3.746 3.901 -0.155 RESID 55 (I): C 179.005 179.005 178.195 0.810 RESID 55 (I): CA 66.678 66.678 66.161 0.517 RESID 55 (I): CB 37.449 37.449 37.922 -0.473 RESID 55 (I): H 7.935 7.935 9.066 -1.131 RESID 56 (E): N 120.941 120.941 119.109 1.832 RESID 56 (E): HA 4.578 4.578 4.197 0.381 RESID 56 (E): C 177.034 177.034 178.712 -1.678 RESID 56 (E): CA 59.607 59.607 59.687 -0.080 RESID 56 (E): CB 29.640 29.640 29.220 0.420 RESID 56 (E): H 8.657 8.657 8.272 0.385 RESID 57 (K): N 114.712 114.712 120.133 -5.421 RESID 57 (K): HA 4.165 4.165 4.020 0.145 RESID 57 (K): C 177.831 177.831 178.334 -0.503 RESID 57 (K): CA 59.905 59.905 60.161 -0.256 RESID 57 (K): CB 33.873 33.873 32.570 1.303 RESID 57 (K): H 7.719 7.719 8.158 -0.439 RESID 58 (D): N 114.953 114.953 116.811 -1.858 RESID 58 (D): HA 4.843 4.843 4.746 0.097 RESID 58 (D): C 176.515 176.515 177.865 -1.350 RESID 58 (D): CA 56.125 56.125 56.474 -0.349 RESID 58 (D): CB 42.087 42.087 42.477 -0.390 RESID 58 (D): H 8.783 8.783 8.006 0.777 RESID 59 (I): N 115.807 115.807 119.789 -3.982 RESID 59 (I): HA 4.268 4.268 4.330 -0.062 RESID 59 (I): C 176.369 176.369 177.403 -1.034 RESID 59 (I): CA 63.757 63.757 62.470 1.287 RESID 59 (I): CB 40.396 40.396 38.968 1.428 RESID 59 (I): H 7.455 7.455 8.209 -0.754 RESID 60 (W): N 120.937 120.937 122.070 -1.133 RESID 60 (W): HA 4.727 4.727 4.361 0.366 RESID 60 (W): C 177.428 177.428 178.377 -0.949 RESID 60 (W): CA 60.644 60.644 60.745 -0.101 RESID 60 (W): CB 30.907 30.907 30.454 0.453 RESID 60 (W): H 9.012 9.012 8.451 0.561 RESID 61 (L): N 113.624 113.624 117.725 -4.101 RESID 61 (L): HA 3.572 3.572 3.792 -0.220 RESID 61 (L): C 179.473 179.473 178.435 1.038 RESID 61 (L): CA 57.569 57.569 57.283 0.286 RESID 61 (L): CB 41.040 41.040 40.933 0.107 RESID 61 (L): H 9.210 9.210 8.753 0.457 RESID 62 (K): N 112.991 112.991 114.249 -1.258 RESID 62 (K): HA 3.889 3.889 4.037 -0.148 RESID 62 (K): C 178.111 178.111 177.344 0.767 RESID 62 (K): CA 56.667 56.667 57.360 -0.693 RESID 62 (K): CB 31.651 31.651 32.410 -0.759 RESID 62 (K): H 6.216 6.216 8.086 -1.870 RESID 63 (H): N 114.656 114.656 114.672 -0.016 RESID 63 (H): HA 4.943 4.943 4.520 0.423 RESID 63 (H): C 177.057 177.057 174.914 2.143 RESID 63 (H): CA 56.133 56.133 55.975 0.158 RESID 63 (H): CB 33.235 33.235 31.555 1.680 RESID 63 (H): H 7.067 7.067 7.607 -0.540 RESID 64 (K): N 119.155 119.155 119.757 -0.602 RESID 64 (K): HA 3.513 3.513 3.722 -0.209 RESID 64 (K): C 177.074 177.074 177.069 0.005 RESID 64 (K): CA 59.166 59.166 59.291 -0.125 RESID 64 (K): CB 28.740 28.740 31.222 -2.482 RESID 64 (K): H 8.114 8.114 7.799 0.315 RESID 65 (D): N 117.882 117.882 116.437 1.445 RESID 65 (D): HA 4.714 4.714 4.473 0.241 RESID 65 (D): C 175.195 175.195 177.965 -2.770 RESID 65 (D): CA 54.204 54.204 56.024 -1.820 RESID 65 (D): CB 40.564 40.564 41.162 -0.598 RESID 65 (D): H 7.963 7.963 8.087 -0.124 RESID 66 (N): N 122.091 122.091 116.637 5.454 RESID 66 (N): HA 4.659 4.659 4.224 0.435 RESID 66 (N): C 176.046 176.046 174.568 1.478 RESID 66 (N): CA 52.799 52.799 55.549 -2.750 RESID 66 (N): CB 39.054 39.054 37.697 1.357 RESID 66 (N): H 8.184 8.184 8.553 -0.369 RESID 67 (A): N 128.893 128.893 119.717 9.176 RESID 67 (A): HA 4.295 4.295 4.141 0.154 RESID 67 (A): C 177.886 177.886 175.711 2.175 RESID 67 (A): CA 54.049 54.049 53.031 1.018 RESID 67 (A): CB 18.549 18.549 19.507 -0.958 RESID 67 (A): H 8.806 8.806 8.307 0.499 RESID 68 (D): N 116.612 116.612 119.030 -2.418 RESID 68 (D): HA 4.823 4.823 4.907 -0.084 RESID 68 (D): C 173.310 173.310 174.667 -1.357 RESID 68 (D): CA 54.202 54.202 53.362 0.840 RESID 68 (D): CB 40.892 40.892 42.950 -2.058 RESID 68 (D): H 8.759 8.759 8.706 0.053 RESID 69 (F): N 119.640 119.640 121.322 -1.682 RESID 69 (F): HA 5.741 5.741 5.319 0.422 RESID 69 (F): C 173.860 173.860 173.491 0.369 RESID 69 (F): CA 56.192 56.192 56.467 -0.275 RESID 69 (F): CB 43.496 43.496 42.425 1.071 RESID 69 (F): H 7.912 7.912 7.685 0.227 RESID 70 (A): N 130.226 130.226 128.930 1.296 RESID 70 (A): HA 4.321 4.321 4.773 -0.452 RESID 70 (A): C 171.945 171.945 174.314 -2.369 RESID 70 (A): CA 51.573 51.573 50.801 0.772 RESID 70 (A): CB 23.273 23.273 22.829 0.444 RESID 70 (A): H 8.298 8.298 8.582 -0.284 RESID 71 (L): N 122.090 122.090 123.431 -1.341 RESID 71 (L): HA 5.120 5.120 5.337 -0.217 RESID 71 (L): C 174.836 174.836 175.080 -0.244 RESID 71 (L): CA 53.348 53.348 54.156 -0.808 RESID 71 (L): CB 46.617 46.617 45.454 1.163 RESID 71 (L): H 7.217 7.217 8.569 -1.352 RESID 72 (I): N 123.189 123.189 125.182 -1.993 RESID 72 (I): HA 4.336 4.336 4.701 -0.365 RESID 72 (I): C 175.377 175.377 174.701 0.676 RESID 72 (I): CA 60.236 60.236 60.107 0.129 RESID 72 (I): CB 42.355 42.355 42.446 -0.091 RESID 72 (I): H 8.211 8.211 9.069 -0.858 RESID 73 (G): N 114.189 114.189 114.252 -0.063 RESID 73 (G): C 172.626 172.626 172.715 -0.089 RESID 73 (G): CA 44.213 44.213 43.490 0.723 RESID 73 (G): H 9.202 9.202 8.686 0.516 RESID 74 (I): N 126.577 126.577 123.605 2.972 RESID 74 (I): HA 3.873 3.873 4.489 -0.616 RESID 74 (I): C 174.792 174.792 174.359 0.433 RESID 74 (I): CA 61.660 61.660 60.205 1.455 RESID 74 (I): CB 37.394 37.394 40.377 -2.982 RESID 74 (I): H 9.279 9.279 9.036 0.243 RESID 75 (D): N 129.040 129.040 128.028 1.012 RESID 75 (D): HA 5.213 5.213 5.259 -0.046 RESID 75 (D): C 175.696 175.696 176.519 -0.823 RESID 75 (D): CA 52.425 52.425 54.691 -2.266 RESID 75 (D): CB 41.673 41.673 41.730 -0.057 RESID 75 (D): H 8.592 8.592 8.688 -0.096 RESID 76 (R): N 128.762 128.762 126.089 2.673 RESID 76 (R): HA 4.346 4.346 4.075 0.271 RESID 76 (R): C 174.562 174.562 175.346 -0.784 RESID 76 (R): CA 58.885 58.885 59.895 -1.010 RESID 76 (R): CB 32.732 32.732 30.588 2.143 RESID 76 (R): H 8.842 8.842 8.627 0.215 RESID 77 (D): N 128.451 128.451 111.761 16.690 RESID 77 (D): HA 4.473 4.473 5.120 -0.647 RESID 77 (D): C 173.969 173.969 175.477 -1.508 RESID 77 (D): CA 56.139 56.139 53.016 3.123 RESID 77 (D): CB 42.541 42.541 41.697 0.844 RESID 77 (D): H 8.256 8.256 8.400 -0.144 RESID 78 (E): N 114.796 114.796 121.462 -6.666 RESID 78 (E): HA 5.060 5.060 4.725 0.335 RESID 78 (E): C 174.225 174.225 174.917 -0.692 RESID 78 (E): CA 54.220 54.220 54.400 -0.180 RESID 78 (E): CB 32.842 32.842 29.764 3.078 RESID 78 (E): H 8.010 8.010 8.410 -0.400 RESID 79 (P): HA 4.579 4.579 4.451 0.128 RESID 79 (P): C 177.508 177.508 177.938 -0.430 RESID 79 (P): CA 62.067 62.067 62.293 -0.226 RESID 79 (P): CB 33.096 33.096 32.755 0.341 RESID 80 (L): N 122.209 122.209 122.311 -0.102 RESID 80 (L): HA 3.927 3.927 3.997 -0.070 RESID 80 (L): C 177.847 177.847 178.345 -0.498 RESID 80 (L): CA 59.188 59.188 59.369 -0.181 RESID 80 (L): CB 42.001 42.001 41.029 0.972 RESID 80 (L): H 8.943 8.943 8.540 0.403 RESID 81 (E): N 115.361 115.361 117.166 -1.805 RESID 81 (E): HA 3.999 3.999 4.107 -0.108 RESID 81 (E): C 180.044 180.044 178.863 1.181 RESID 81 (E): CA 60.552 60.552 59.242 1.310 RESID 81 (E): CB 28.723 28.723 28.313 0.410 RESID 81 (E): H 9.534 9.534 8.875 0.659 RESID 82 (K): N 118.582 118.582 120.028 -1.446 RESID 82 (K): HA 4.183 4.183 4.104 0.079 RESID 82 (K): C 179.226 179.226 178.710 0.516 RESID 82 (K): CA 58.248 58.248 58.686 -0.438 RESID 82 (K): CB 32.912 32.912 31.656 1.256 RESID 82 (K): H 7.332 7.332 7.480 -0.148 RESID 83 (V): N 122.971 122.971 120.925 2.046 RESID 83 (V): HA 3.554 3.554 3.768 -0.214 RESID 83 (V): C 178.331 178.331 178.548 -0.217 RESID 83 (V): CA 67.063 67.063 66.229 0.834 RESID 83 (V): CB 31.497 31.497 30.973 0.524 RESID 83 (V): H 7.743 7.743 8.223 -0.480 RESID 84 (L): N 119.209 119.209 119.695 -0.486 RESID 84 (L): HA 4.030 4.030 4.006 0.024 RESID 84 (L): C 180.647 180.647 179.135 1.512 RESID 84 (L): CA 57.975 57.975 57.740 0.235 RESID 84 (L): CB 42.010 42.010 40.011 1.999 RESID 84 (L): H 8.706 8.706 8.230 0.476 RESID 85 (A): N 120.801 120.801 123.087 -2.286 RESID 85 (A): HA 4.198 4.198 4.026 0.172 RESID 85 (A): C 180.253 180.253 179.399 0.854 RESID 85 (A): CA 54.947 54.947 55.253 -0.306 RESID 85 (A): CB 17.973 17.973 18.320 -0.347 RESID 85 (A): H 7.440 7.440 8.033 -0.593 RESID 86 (F): N 123.035 123.035 120.145 2.890 RESID 86 (F): HA 4.905 4.905 4.050 0.855 RESID 86 (F): C 179.015 179.015 176.974 2.041 RESID 86 (F): CA 56.648 56.648 61.270 -4.622 RESID 86 (F): CB 39.249 39.249 39.200 0.049 RESID 86 (F): H 8.040 8.040 8.609 -0.569 RESID 87 (A): N 123.932 123.932 121.902 2.030 RESID 87 (A): HA 3.480 3.480 3.809 -0.329 RESID 87 (A): C 179.800 179.800 179.125 0.675 RESID 87 (A): CA 55.183 55.183 54.950 0.233 RESID 87 (A): CB 17.602 17.602 18.627 -1.025 RESID 87 (A): H 8.453 8.453 8.381 0.072 RESID 88 (K): N 116.535 116.535 116.477 0.058 RESID 88 (K): HA 4.030 4.030 4.033 -0.003 RESID 88 (K): C 179.562 179.562 178.730 0.832 RESID 88 (K): CA 59.063 59.063 58.433 0.630 RESID 88 (K): CB 32.466 32.466 31.972 0.494 RESID 88 (K): H 7.664 7.664 8.223 -0.559 RESID 89 (S): N 113.619 113.619 115.296 -1.677 RESID 89 (S): HA 4.271 4.271 4.339 -0.068 RESID 89 (S): C 177.004 177.004 175.453 1.551 RESID 89 (S): CA 61.139 61.139 60.754 0.385 RESID 89 (S): CB 63.327 63.327 63.292 0.035 RESID 89 (S): H 8.417 8.417 7.750 0.667 RESID 90 (T): N 109.601 109.601 110.856 -1.255 RESID 90 (T): HA 4.287 4.287 4.350 -0.063 RESID 90 (T): C 176.074 176.074 175.630 0.444 RESID 90 (T): CA 62.926 62.926 61.646 1.280 RESID 90 (T): CB 70.563 70.563 70.660 -0.097 RESID 90 (T): H 7.710 7.710 7.475 0.235 RESID 91 (G): N 110.243 110.243 110.802 -0.559 RESID 91 (G): C 174.815 174.815 173.496 1.319 RESID 91 (G): CA 46.042 46.042 44.789 1.253 RESID 91 (G): H 7.609 7.609 8.050 -0.441 RESID 92 (V): N 112.099 112.099 121.380 -9.281 RESID 92 (V): HA 4.309 4.309 3.618 0.691 RESID 92 (V): C 178.372 178.372 175.064 3.308 RESID 92 (V): CA 60.696 60.696 63.179 -2.483 RESID 92 (V): CB 32.337 32.337 29.531 2.806 RESID 92 (V): H 7.046 7.046 8.714 -1.668 RESID 93 (T): N 114.289 114.289 118.110 -3.821 RESID 93 (T): HA 4.457 4.457 4.252 0.205 RESID 93 (T): C 175.115 175.115 173.546 1.569 RESID 93 (T): CA 61.280 61.280 63.633 -2.353 RESID 93 (T): CB 70.314 70.314 69.305 1.009 RESID 93 (T): H 10.844 10.844 8.908 1.936 RESID 94 (Y): N 122.050 122.050 118.626 3.424 RESID 94 (Y): HA 3.740 3.740 4.089 -0.349 RESID 94 (Y): C 171.563 171.563 172.685 -1.122 RESID 94 (Y): CA 53.080 53.080 52.949 0.131 RESID 94 (Y): CB 34.195 34.195 37.507 -3.312 RESID 94 (Y): H 6.391 6.391 6.971 -0.580 RESID 95 (P): HA 4.105 4.105 4.347 -0.242 RESID 95 (P): C 175.152 175.152 175.540 -0.388 RESID 95 (P): CA 63.799 63.799 62.675 1.123 RESID 95 (P): CB 32.919 32.919 32.569 0.350 RESID 96 (L): N 122.325 122.325 123.112 -0.787 RESID 96 (L): HA 5.143 5.143 5.176 -0.033 RESID 96 (L): C 176.072 176.072 176.597 -0.525 RESID 96 (L): CA 52.794 52.794 53.337 -0.543 RESID 96 (L): CB 45.567 45.567 45.038 0.529 RESID 96 (L): H 8.256 8.256 7.767 0.489 RESID 97 (G): N 107.295 107.295 106.690 0.605 RESID 97 (G): C 171.546 171.546 172.266 -0.720 RESID 97 (G): CA 44.069 44.069 43.799 0.270 RESID 97 (G): H 9.177 9.177 8.700 0.477 RESID 98 (L): N 118.550 118.550 121.764 -3.214 RESID 98 (L): HA 4.872 4.872 4.564 0.308 RESID 98 (L): C 176.132 176.132 175.593 0.539 RESID 98 (L): CA 54.460 54.460 55.191 -0.731 RESID 98 (L): CB 43.567 43.567 42.752 0.815 RESID 98 (L): H 8.106 8.106 8.747 -0.641 RESID 99 (D): N 118.061 118.061 124.560 -6.499 RESID 99 (D): HA 5.403 5.403 5.019 0.384 RESID 99 (D): C 175.069 175.069 173.853 1.216 RESID 99 (D): CA 51.057 51.057 50.605 0.452 RESID 99 (D): CB 42.069 42.069 42.381 -0.312 RESID 99 (D): H 8.481 8.481 8.420 0.061 RESID 100 (P): HA 4.564 4.564 4.316 0.248 RESID 100 (P): C 179.600 179.600 177.257 2.343 RESID 100 (P): CA 64.020 64.020 63.574 0.446 RESID 100 (P): CB 31.455 31.455 30.847 0.608 RESID 101 (G): N 114.780 114.780 112.454 2.326 RESID 101 (G): C 173.600 173.600 174.008 -0.408 RESID 101 (G): CA 46.175 46.175 44.814 1.361 RESID 101 (G): H 9.045 9.045 8.221 0.824 RESID 102 (A): N 117.089 117.089 120.692 -3.603 RESID 102 (A): HA 4.376 4.376 4.312 0.064 RESID 102 (A): C 175.955 175.955 177.071 -1.116 RESID 102 (A): CA 52.693 52.693 52.674 0.019 RESID 102 (A): CB 18.256 18.256 17.570 0.686 RESID 102 (A): H 8.257 8.257 8.020 0.237 RESID 103 (D): N 118.691 118.691 118.915 -0.224 RESID 103 (D): HA 4.444 4.444 4.459 -0.015 RESID 103 (D): C 179.021 179.021 177.735 1.286 RESID 103 (D): CA 57.935 57.935 57.036 0.899 RESID 103 (D): CB 41.368 41.368 41.426 -0.058 RESID 103 (D): H 6.739 6.739 8.376 -1.637 RESID 104 (I): N 126.075 126.075 119.585 6.490 RESID 104 (I): HA 3.682 3.682 3.735 -0.053 RESID 104 (I): C 179.321 179.321 177.649 1.672 RESID 104 (I): CA 66.522 66.522 62.666 3.856 RESID 104 (I): CB 36.754 36.754 37.156 -0.402 RESID 104 (I): H 11.476 11.476 8.395 3.081 RESID 105 (F): N 124.513 124.513 120.813 3.700 RESID 105 (F): HA 3.646 3.646 3.793 -0.147 RESID 105 (F): C 177.818 177.818 176.688 1.130 RESID 105 (F): CA 62.948 62.948 62.026 0.922 RESID 105 (F): CB 38.350 38.350 39.006 -0.656 RESID 105 (F): H 9.473 9.473 9.332 0.141 RESID 106 (A): N 115.835 115.835 119.859 -4.024 RESID 106 (A): HA 4.927 4.927 4.677 0.250 RESID 106 (A): C 179.271 179.271 178.364 0.907 RESID 106 (A): CA 52.672 52.672 53.680 -1.008 RESID 106 (A): CB 19.093 19.093 18.638 0.455 RESID 106 (A): H 8.418 8.418 7.644 0.774 RESID 107 (K): N 116.823 116.823 116.423 0.400 RESID 107 (K): HA 4.145 4.145 3.937 0.208 RESID 107 (K): C 176.006 176.006 176.909 -0.903 RESID 107 (K): CA 57.980 57.980 58.028 -0.048 RESID 107 (K): CB 33.041 33.041 32.418 0.623 RESID 107 (K): H 8.106 8.106 7.552 0.554 RESID 108 (Y): N 114.793 114.793 115.091 -0.298 RESID 108 (Y): HA 4.311 4.311 4.436 -0.125 RESID 108 (Y): C 176.010 176.010 174.125 1.885 RESID 108 (Y): CA 59.270 59.270 59.421 -0.151 RESID 108 (Y): CB 40.965 40.965 40.731 0.234 RESID 108 (Y): H 7.811 7.811 7.430 0.381 RESID 109 (A): N 125.709 125.709 118.095 7.614 RESID 109 (A): HA 4.760 4.760 4.579 0.181 RESID 109 (A): C 174.711 174.711 174.685 0.026 RESID 109 (A): CA 50.276 50.276 50.766 -0.490 RESID 109 (A): CB 21.924 21.924 21.081 0.843 RESID 109 (A): H 8.595 8.595 8.021 0.574 RESID 110 (L): N 117.834 117.834 119.637 -1.803 RESID 110 (L): HA 4.137 4.137 4.434 -0.297 RESID 110 (L): C 179.153 179.153 178.106 1.047 RESID 110 (L): CA 55.164 55.164 55.309 -0.145 RESID 110 (L): CB 42.292 42.292 42.170 0.122 RESID 110 (L): H 7.814 7.814 8.485 -0.671 RESID 111 (R): N 119.787 119.787 122.376 -2.589 RESID 111 (R): HA 3.916 3.916 3.964 -0.048 RESID 111 (R): C 176.962 176.962 177.377 -0.415 RESID 111 (R): CA 60.538 60.538 59.698 0.840 RESID 111 (R): CB 30.424 30.424 29.905 0.519 RESID 111 (R): H 8.655 8.655 8.863 -0.208 RESID 112 (D): N 113.338 113.338 114.876 -1.538 RESID 112 (D): HA 4.662 4.662 4.536 0.126 RESID 112 (D): C 176.387 176.387 176.364 0.023 RESID 112 (D): CA 52.833 52.833 55.046 -2.213 RESID 112 (D): CB 40.135 40.135 39.946 0.189 RESID 112 (D): H 8.205 8.205 8.398 -0.193 RESID 113 (A): N 122.885 122.885 121.888 0.997 RESID 113 (A): HA 4.347 4.347 4.292 0.055 RESID 113 (A): C 177.740 177.740 176.783 0.957 RESID 113 (A): CA 51.983 51.983 53.965 -1.982 RESID 113 (A): CB 20.558 20.558 20.027 0.531 RESID 113 (A): H 7.919 7.919 7.600 0.319 RESID 114 (G): CA 45.480 45.480 45.286 0.194 RESID 115 (I): N 122.165 122.165 117.076 5.089 RESID 115 (I): HA 4.119 4.119 4.439 -0.320 RESID 115 (I): CA 60.788 60.788 62.477 -1.688 RESID 115 (I): CB 39.651 39.651 39.697 -0.046 RESID 115 (I): H 8.253 8.253 8.298 -0.045 RESID 116 (T): N 110.198 110.198 119.773 -9.575 RESID 116 (T): HA 4.101 4.101 4.534 -0.433 RESID 116 (T): CA 62.947 62.947 63.705 -0.758 RESID 116 (T): CB 69.031 69.031 67.577 1.454 RESID 116 (T): H 7.033 7.033 7.930 -0.897 RESID 117 (R): N 130.624 130.624 124.592 6.032 RESID 117 (R): HA 4.997 4.997 5.163 -0.166 RESID 117 (R): C 173.296 173.296 173.876 -0.580 RESID 117 (R): CA 56.468 56.468 55.232 1.236 RESID 117 (R): CB 31.949 31.949 33.463 -1.514 RESID 117 (R): H 8.250 8.250 8.031 0.219 RESID 118 (N): N 118.226 118.226 120.642 -2.416 RESID 118 (N): HA 6.127 6.127 5.326 0.801 RESID 118 (N): C 173.805 173.805 173.820 -0.015 RESID 118 (N): CA 51.759 51.759 52.863 -1.104 RESID 118 (N): CB 41.892 41.892 42.226 -0.334 RESID 118 (N): H 7.730 7.730 8.699 -0.969 RESID 119 (V): N 120.477 120.477 123.449 -2.972 RESID 119 (V): HA 4.766 4.766 4.623 0.143 RESID 119 (V): C 173.809 173.809 174.268 -0.459 RESID 119 (V): CA 60.808 60.808 61.273 -0.465 RESID 119 (V): CB 35.887 35.887 33.413 2.474 RESID 119 (V): H 9.269 9.269 9.214 0.055 RESID 120 (L): N 128.017 128.017 130.501 -2.484 RESID 120 (L): HA 5.350 5.350 4.600 0.750 RESID 120 (L): C 174.606 174.606 174.541 0.065 RESID 120 (L): CA 53.563 53.563 54.145 -0.582 RESID 120 (L): CB 46.211 46.211 42.932 3.279 RESID 120 (L): H 8.829 8.829 8.167 0.662 RESID 121 (I): N 131.629 131.629 128.086 3.543 RESID 121 (I): HA 4.799 4.799 4.623 0.176 RESID 121 (I): C 174.731 174.731 175.148 -0.417 RESID 121 (I): CA 60.450 60.450 60.458 -0.008 RESID 121 (I): CB 41.651 41.651 38.795 2.856 RESID 121 (I): H 9.659 9.659 9.064 0.595 RESID 122 (D): N 124.197 124.197 127.918 -3.721 RESID 122 (D): HA 4.513 4.513 4.722 -0.209 RESID 122 (D): C 177.586 177.586 177.138 0.448 RESID 122 (D): CA 52.442 52.442 53.556 -1.114 RESID 122 (D): CB 41.476 41.476 43.246 -1.770 RESID 122 (D): H 9.128 9.128 9.076 0.052 RESID 123 (R): N 113.396 113.396 123.578 -10.182 RESID 123 (R): HA 4.186 4.186 4.090 0.096 RESID 123 (R): C 178.717 178.717 177.669 1.048 RESID 123 (R): CA 58.243 58.243 58.982 -0.739 RESID 123 (R): CB 30.783 30.783 30.287 0.496 RESID 123 (R): H 7.870 7.870 8.801 -0.931 RESID 124 (E): N 117.427 117.427 116.337 1.090 RESID 124 (E): HA 4.310 4.310 4.193 0.117 RESID 124 (E): C 176.034 176.034 176.594 -0.560 RESID 124 (E): CA 56.164 56.164 56.165 -0.001 RESID 124 (E): CB 30.541 30.541 30.463 0.078 RESID 124 (E): H 8.155 8.155 8.574 -0.419 RESID 125 (G): N 105.681 105.681 107.962 -2.281 RESID 125 (G): C 174.204 174.204 173.256 0.948 RESID 125 (G): CA 45.160 45.160 45.121 0.039 RESID 125 (G): H 8.094 8.094 8.235 -0.141 RESID 126 (K): N 122.326 122.326 119.523 2.803 RESID 126 (K): HA 4.647 4.647 5.161 -0.514 RESID 126 (K): C 176.390 176.390 175.586 0.804 RESID 126 (K): CA 55.393 55.393 54.377 1.016 RESID 126 (K): CB 33.569 33.569 35.510 -1.941 RESID 126 (K): H 8.502 8.502 7.409 1.093 RESID 127 (I): N 121.946 121.946 125.030 -3.084 RESID 127 (I): HA 4.048 4.048 4.621 -0.573 RESID 127 (I): C 177.735 177.735 176.840 0.895 RESID 127 (I): CA 63.200 63.200 61.868 1.332 RESID 127 (I): CB 38.106 38.106 37.237 0.869 RESID 127 (I): H 8.739 8.739 9.181 -0.442 RESID 128 (V): N 122.026 122.026 124.044 -2.018 RESID 128 (V): HA 4.695 4.695 4.232 0.463 RESID 128 (V): C 175.968 175.968 175.249 0.719 RESID 128 (V): CA 61.535 61.535 61.463 0.072 RESID 128 (V): CB 33.996 33.996 31.544 2.452 RESID 128 (V): H 9.397 9.397 8.515 0.882 RESID 129 (K): N 121.635 121.635 121.291 0.344 RESID 129 (K): HA 4.359 4.359 4.512 -0.153 RESID 129 (K): C 172.896 172.896 174.224 -1.328 RESID 129 (K): CA 57.322 57.322 55.313 2.009 RESID 129 (K): CB 36.802 36.802 34.033 2.769 RESID 129 (K): H 7.708 7.708 7.313 0.395 RESID 130 (L): N 126.219 126.219 128.874 -2.655 RESID 130 (L): HA 5.140 5.140 4.777 0.363 RESID 130 (L): C 176.956 176.956 176.586 0.370 RESID 130 (L): CA 53.572 53.572 54.284 -0.712 RESID 130 (L): CB 44.700 44.700 42.151 2.549 RESID 130 (L): H 8.301 8.301 8.736 -0.435 RESID 131 (T): N 113.484 113.484 122.295 -8.811 RESID 131 (T): HA 5.136 5.136 4.686 0.450 RESID 131 (T): C 175.492 175.492 173.433 2.059 RESID 131 (T): CA 61.033 61.033 61.835 -0.802 RESID 131 (T): CB 70.922 70.922 69.931 0.991 RESID 131 (T): H 9.298 9.298 8.778 0.520 RESID 132 (R): HA 5.150 5.150 4.540 0.610 RESID 132 (R): CA 55.585 55.585 55.509 0.076 RESID 132 (R): CB 33.035 33.035 29.644 3.391 RESID 133 (L): N 118.967 118.967 119.926 -0.959 RESID 133 (L): HA 4.302 4.302 4.033 0.269 RESID 133 (L): CA 56.200 56.200 55.817 0.383 RESID 133 (L): CB 41.616 41.616 41.037 0.579 RESID 133 (L): H 8.167 8.167 8.113 0.054 RESID 134 (Y): N 124.816 124.816 123.762 1.054 RESID 134 (Y): HA 4.963 4.963 4.444 0.519 RESID 134 (Y): CA 57.154 57.154 58.647 -1.493 RESID 134 (Y): CB 38.948 38.948 38.683 0.265 RESID 134 (Y): H 7.805 7.805 8.226 -0.421 RESID 135 (N): HA 4.415 4.415 4.551 -0.136 RESID 135 (N): CA 51.995 51.995 51.708 0.287 RESID 135 (N): CB 40.521 40.521 41.314 -0.793 RESID 136 (E): HA 3.694 3.694 3.722 -0.028 RESID 136 (E): C 178.797 178.797 178.074 0.723 RESID 136 (E): CA 61.052 61.052 60.567 0.485 RESID 136 (E): CB 29.353 29.353 29.192 0.161 RESID 137 (E): N 120.717 120.717 118.067 2.650 RESID 137 (E): HA 4.176 4.176 4.060 0.116 RESID 137 (E): C 179.707 179.707 179.439 0.268 RESID 137 (E): CA 59.800 59.800 59.486 0.314 RESID 137 (E): CB 29.284 29.284 29.028 0.256 RESID 137 (E): H 8.364 8.364 8.562 -0.198 RESID 138 (E): N 122.448 122.448 120.551 1.897 RESID 138 (E): HA 4.190 4.190 4.088 0.102 RESID 138 (E): C 179.927 179.927 178.798 1.129 RESID 138 (E): CA 59.129 59.129 59.008 0.121 RESID 138 (E): CB 30.064 30.064 29.383 0.681 RESID 138 (E): H 8.448 8.448 8.941 -0.493 RESID 139 (F): N 122.454 122.454 120.098 2.356 RESID 139 (F): HA 4.171 4.171 4.188 -0.017 RESID 139 (F): C 177.370 177.370 176.959 0.411 RESID 139 (F): CA 62.690 62.690 61.410 1.280 RESID 139 (F): CB 39.579 39.579 39.086 0.493 RESID 139 (F): H 8.895 8.895 8.682 0.213 RESID 140 (A): N 120.155 120.155 121.937 -1.782 RESID 140 (A): HA 4.100 4.100 3.923 0.177 RESID 140 (A): C 181.270 181.270 179.468 1.802 RESID 140 (A): CA 55.203 55.203 55.571 -0.368 RESID 140 (A): CB 17.716 17.716 17.902 -0.186 RESID 140 (A): H 8.240 8.240 8.726 -0.486 RESID 141 (S): N 114.095 114.095 115.321 -1.226 RESID 141 (S): HA 4.267 4.267 4.156 0.111 RESID 141 (S): C 176.895 176.895 176.468 0.427 RESID 141 (S): CA 61.291 61.291 62.257 -0.966 RESID 141 (S): CB 62.690 62.690 62.992 -0.302 RESID 141 (S): H 7.835 7.835 8.072 -0.237 RESID 142 (L): N 126.764 126.764 123.563 3.201 RESID 142 (L): HA 3.908 3.908 3.968 -0.060 RESID 142 (L): C 176.876 176.876 178.019 -1.143 RESID 142 (L): CA 58.757 58.757 58.025 0.732 RESID 142 (L): CB 41.653 41.653 41.457 0.196 RESID 142 (L): H 7.833 7.833 7.938 -0.105 RESID 143 (V): N 119.066 119.066 119.070 -0.004 RESID 143 (V): HA 3.174 3.174 3.350 -0.176 RESID 143 (V): C 178.479 178.479 177.916 0.563 RESID 143 (V): CA 66.864 66.864 67.442 -0.578 RESID 143 (V): CB 32.350 32.350 31.233 1.117 RESID 143 (V): H 8.010 8.010 8.069 -0.059 RESID 144 (Q): N 118.170 118.170 118.791 -0.621 RESID 144 (Q): HA 4.028 4.028 3.850 0.178 RESID 144 (Q): C 178.335 178.335 178.137 0.198 RESID 144 (Q): CA 59.591 59.591 59.377 0.214 RESID 144 (Q): CB 32.906 32.906 28.471 4.435 RESID 144 (Q): H 7.935 7.935 8.290 -0.355 RESID 145 (Q): N 119.839 119.839 119.506 0.333 RESID 145 (Q): HA 4.029 4.029 4.079 -0.050 RESID 145 (Q): C 178.686 178.686 178.607 0.079 RESID 145 (Q): CA 59.270 59.270 58.775 0.495 RESID 145 (Q): CB 27.587 27.587 28.621 -1.034 RESID 145 (Q): H 7.986 7.986 7.906 0.080 RESID 146 (I): N 119.900 119.900 120.897 -0.997 RESID 146 (I): HA 3.345 3.345 3.526 -0.181 RESID 146 (I): C 177.393 177.393 177.935 -0.542 RESID 146 (I): CA 66.902 66.902 65.192 1.710 RESID 146 (I): CB 38.281 38.281 37.377 0.904 RESID 146 (I): H 8.171 8.171 8.430 -0.259 RESID 147 (N): N 116.163 116.163 118.105 -1.942 RESID 147 (N): HA 4.196 4.196 4.369 -0.173 RESID 147 (N): C 179.035 179.035 177.795 1.240 RESID 147 (N): CA 56.348 56.348 56.392 -0.044 RESID 147 (N): CB 38.062 38.062 37.706 0.356 RESID 147 (N): H 7.896 7.896 8.227 -0.331 RESID 148 (E): N 118.645 118.645 121.261 -2.616 RESID 148 (E): HA 3.970 3.970 4.208 -0.238 RESID 148 (E): C 179.964 179.964 178.969 0.995 RESID 148 (E): CA 59.340 59.340 59.164 0.176 RESID 148 (E): CB 29.572 29.572 29.376 0.196 RESID 148 (E): H 8.311 8.311 7.784 0.527 RESID 149 (M): N 119.218 119.218 117.154 2.064 RESID 149 (M): HA 4.140 4.140 4.197 -0.058 RESID 149 (M): C 179.419 179.419 177.686 1.733 RESID 149 (M): CA 59.040 59.040 57.424 1.616 RESID 149 (M): CB 35.293 35.293 32.074 3.219 RESID 149 (M): H 8.527 8.527 7.981 0.546 RESID 150 (L): N 118.078 118.078 114.972 3.106 RESID 150 (L): HA 4.245 4.245 4.372 -0.127 RESID 150 (L): C 178.141 178.141 178.328 -0.187 RESID 150 (L): CA 55.824 55.824 55.715 0.109 RESID 150 (L): CB 41.533 41.533 41.456 0.077 RESID 150 (L): H 7.917 7.917 7.869 0.048 RESID 151 (K): N 120.096 120.096 118.309 1.787 RESID 151 (K): HA 4.181 4.181 4.540 -0.359 RESID 151 (K): C 177.029 177.029 176.701 0.328 RESID 151 (K): CA 57.490 57.490 55.534 1.956 RESID 151 (K): CB 32.921 32.921 33.624 -0.703 RESID 151 (K): H 7.466 7.466 7.881 -0.415 RESID 152 (E): N 120.188 120.188 121.555 -1.367 RESID 152 (E): HA 4.264 4.264 3.737 0.527 RESID 152 (E): C 177.259 177.259 176.526 0.733 RESID 152 (E): CA 57.070 57.070 56.961 0.109 RESID 152 (E): CB 30.385 30.385 28.971 1.415 RESID 152 (E): H 7.820 7.820 7.879 -0.059 RESID 153 (G): N 109.046 109.046 114.892 -5.846 RESID 153 (G): C 174.204 174.204 173.825 0.379 RESID 153 (G): CA 45.327 45.327 45.773 -0.446 RESID 153 (G): H 8.278 8.278 8.059 0.219 RESID 158 (H): HA 4.606 4.606 4.516 0.090 RESID 158 (H): C 174.423 174.423 175.449 -1.026 RESID 158 (H): CA 56.235 56.235 56.533 -0.298 RESID 158 (H): CB 31.028 31.028 30.702 0.326 N HA C CA CB H RESID 4 (G): ----- ----- 0.736 1.765 ----- ----- RESID 5 (Y): -7.300 0.215 1.821 1.578 -0.224 0.143 RESID 6 (I): -4.296 0.156 0.190 -0.279 -0.573 0.755 RESID 7 (V): -6.078 0.562 -0.964 -2.635 1.316 -0.556 RESID 8 (R): -6.328 -0.054 0.258 -0.147 0.903 -0.398 RESID 9 (I): -3.423 -0.604 0.126 -0.406 0.073 -0.392 RESID 10 (G): -0.878 ----- 0.630 -0.000 ----- -0.028 RESID 11 (E): -1.734 -0.158 0.320 0.765 0.449 -0.110 RESID 12 (M): -2.989 -0.062 0.204 0.219 -0.906 0.016 RESID 13 (A): 0.246 -0.524 0.482 0.690 -0.955 -0.307 RESID 14 (P): ----- -0.122 -0.022 0.573 1.022 ----- RESID 15 (D): 2.708 0.072 0.225 -0.643 -1.610 -0.013 RESID 16 (F): -0.258 0.038 -0.384 -0.361 0.366 -0.058 RESID 17 (T): -0.737 0.352 -1.020 0.029 1.848 0.018 RESID 18 (I): 0.722 0.442 -1.826 -0.384 2.563 0.490 RESID 19 (T): 0.107 0.076 -0.298 -0.235 0.653 0.303 RESID 20 (L): -2.917 0.189 1.493 -0.128 -0.736 -0.019 RESID 21 (T): -4.896 -0.178 -0.852 -1.073 0.117 -0.405 RESID 22 (D): -2.778 0.004 0.974 -0.624 -0.354 -0.469 RESID 23 (G): 0.861 ----- 0.923 -0.346 ----- 0.275 RESID 24 (K): 1.445 -0.158 -0.326 1.848 1.288 -0.210 RESID 25 (Q): -5.688 0.557 1.130 -0.761 2.385 -0.439 RESID 26 (V): -2.594 -0.027 0.407 1.608 1.611 -0.042 RESID 27 (T): -1.238 0.482 0.770 -0.919 0.660 -0.348 RESID 28 (L): 4.519 -0.169 1.695 1.709 -2.313 -0.240 RESID 29 (S): 0.130 -0.154 2.201 0.307 -1.577 1.026 RESID 30 (S): 4.825 0.080 -0.047 1.168 -0.432 0.106 RESID 31 (L): 1.532 -0.208 -0.548 -0.518 -1.856 0.166 RESID 32 (R): -2.011 0.262 0.881 0.724 1.283 -0.704 RESID 33 (G): 1.468 ----- 0.218 -0.167 ----- 0.784 RESID 34 (K): -0.091 -0.780 -1.473 0.837 -1.899 0.129 RESID 35 (V): 2.715 -0.198 0.600 1.479 2.041 -0.124 RESID 36 (V): -2.028 0.297 0.301 -0.809 2.040 -0.376 RESID 37 (M): -1.334 0.541 -0.328 -0.868 1.421 -0.108 RESID 38 (L): -2.271 -0.528 0.231 -0.670 -2.423 0.079 RESID 39 (Q): 6.547 0.331 1.449 -0.126 -3.416 0.088 RESID 40 (F): 6.522 -0.796 -0.361 2.713 -2.270 -0.383 RESID 41 (T): 1.097 0.610 -1.269 0.441 -0.662 -0.339 RESID 42 (A): -0.658 -0.095 1.387 1.947 -0.911 -0.631 RESID 43 (S): 0.956 -2.201 -0.405 0.072 -0.302 0.225 RESID 44 (W): -0.464 -0.538 0.704 -1.458 0.624 -0.801 RESID 45 (C): 2.837 0.080 0.146 -0.055 1.464 -0.112 RESID 46 (G): ----- ----- ----- 0.588 ----- ----- RESID 47 (V): ----- -0.094 ----- 1.028 -0.123 ----- RESID 48 (C): ----- -0.454 1.639 1.776 2.073 ----- RESID 49 (R): -1.412 -0.112 0.803 1.454 1.256 -0.083 RESID 50 (K): 0.335 -0.149 -0.418 0.521 0.044 -0.398 RESID 51 (E): -2.955 -0.254 0.185 -1.112 0.615 0.335 RESID 52 (M): -1.456 -0.548 -1.411 2.113 2.941 -0.807 RESID 53 (P): ----- -0.306 -0.550 0.194 0.399 ----- RESID 54 (F): -2.072 0.169 -0.111 -1.481 -0.035 -0.319 RESID 55 (I): 2.009 -0.155 0.810 0.517 -0.473 -1.131 RESID 56 (E): 1.832 0.381 -1.678 -0.080 0.420 0.385 RESID 57 (K): -5.421 0.145 -0.503 -0.256 1.303 -0.439 RESID 58 (D): -1.858 0.097 -1.350 -0.349 -0.390 0.777 RESID 59 (I): -3.982 -0.062 -1.034 1.287 1.428 -0.754 RESID 60 (W): -1.133 0.366 -0.949 -0.101 0.453 0.561 RESID 61 (L): -4.101 -0.220 1.038 0.286 0.107 0.457 RESID 62 (K): -1.258 -0.148 0.767 -0.693 -0.759 -1.870 RESID 63 (H): -0.016 0.423 2.143 0.158 1.680 -0.540 RESID 64 (K): -0.602 -0.209 0.005 -0.125 -2.482 0.315 RESID 65 (D): 1.445 0.241 -2.770 -1.820 -0.598 -0.124 RESID 66 (N): 5.454 0.435 1.478 -2.750 1.357 -0.369 RESID 67 (A): 9.176 0.154 2.175 1.018 -0.958 0.499 RESID 68 (D): -2.418 -0.084 -1.357 0.840 -2.058 0.053 RESID 69 (F): -1.682 0.422 0.369 -0.275 1.071 0.227 RESID 70 (A): 1.296 -0.452 -2.369 0.772 0.444 -0.284 RESID 71 (L): -1.341 -0.217 -0.244 -0.808 1.163 -1.352 RESID 72 (I): -1.993 -0.365 0.676 0.129 -0.091 -0.858 RESID 73 (G): -0.063 ----- -0.089 0.723 ----- 0.516 RESID 74 (I): 2.972 -0.616 0.433 1.455 -2.982 0.243 RESID 75 (D): 1.012 -0.046 -0.823 -2.266 -0.057 -0.096 RESID 76 (R): 2.673 0.271 -0.784 -1.010 2.143 0.215 RESID 77 (D): 16.690 -0.647 -1.508 3.123 0.844 -0.144 RESID 78 (E): -6.666 0.335 -0.692 -0.180 3.078 -0.400 RESID 79 (P): ----- 0.128 -0.430 -0.226 0.341 ----- RESID 80 (L): -0.102 -0.070 -0.498 -0.181 0.972 0.403 RESID 81 (E): -1.805 -0.108 1.181 1.310 0.410 0.659 RESID 82 (K): -1.446 0.079 0.516 -0.438 1.256 -0.148 RESID 83 (V): 2.046 -0.214 -0.217 0.834 0.524 -0.480 RESID 84 (L): -0.486 0.024 1.512 0.235 1.999 0.476 RESID 85 (A): -2.286 0.172 0.854 -0.306 -0.347 -0.593 RESID 86 (F): 2.890 0.855 2.041 -4.622 0.049 -0.569 RESID 87 (A): 2.030 -0.329 0.675 0.233 -1.025 0.072 RESID 88 (K): 0.058 -0.003 0.832 0.630 0.494 -0.559 RESID 89 (S): -1.677 -0.068 1.551 0.385 0.035 0.667 RESID 90 (T): -1.255 -0.063 0.444 1.280 -0.097 0.235 RESID 91 (G): -0.559 ----- 1.319 1.253 ----- -0.441 RESID 92 (V): -9.281 0.691 3.308 -2.483 2.806 -1.668 RESID 93 (T): -3.821 0.205 1.569 -2.353 1.009 1.936 RESID 94 (Y): 3.424 -0.349 -1.122 0.131 -3.312 -0.580 RESID 95 (P): ----- -0.242 -0.388 1.123 0.350 ----- RESID 96 (L): -0.787 -0.033 -0.525 -0.543 0.529 0.489 RESID 97 (G): 0.605 ----- -0.720 0.270 ----- 0.477 RESID 98 (L): -3.214 0.308 0.539 -0.731 0.815 -0.641 RESID 99 (D): -6.499 0.384 1.216 0.452 -0.312 0.061 RESID 100 (P): ----- 0.248 2.343 0.446 0.608 ----- RESID 101 (G): 2.326 ----- -0.408 1.361 ----- 0.824 RESID 102 (A): -3.603 0.064 -1.116 0.019 0.686 0.237 RESID 103 (D): -0.224 -0.015 1.286 0.899 -0.058 -1.637 RESID 104 (I): 6.490 -0.053 1.672 3.856 -0.402 3.081 RESID 105 (F): 3.700 -0.147 1.130 0.922 -0.656 0.141 RESID 106 (A): -4.024 0.250 0.907 -1.008 0.455 0.774 RESID 107 (K): 0.400 0.208 -0.903 -0.048 0.623 0.554 RESID 108 (Y): -0.298 -0.125 1.885 -0.151 0.234 0.381 RESID 109 (A): 7.614 0.181 0.026 -0.490 0.843 0.574 RESID 110 (L): -1.803 -0.297 1.047 -0.145 0.122 -0.671 RESID 111 (R): -2.589 -0.048 -0.415 0.840 0.519 -0.208 RESID 112 (D): -1.538 0.126 0.023 -2.213 0.189 -0.193 RESID 113 (A): 0.997 0.055 0.957 -1.982 0.531 0.319 RESID 114 (G): ----- ----- ----- 0.194 ----- ----- RESID 115 (I): 5.089 -0.320 ----- -1.688 -0.046 -0.045 RESID 116 (T): -9.575 -0.433 ----- -0.758 1.454 -0.897 RESID 117 (R): 6.032 -0.166 -0.580 1.236 -1.514 0.219 RESID 118 (N): -2.416 0.801 -0.015 -1.104 -0.334 -0.969 RESID 119 (V): -2.972 0.143 -0.459 -0.465 2.474 0.055 RESID 120 (L): -2.484 0.750 0.065 -0.582 3.279 0.662 RESID 121 (I): 3.543 0.176 -0.417 -0.008 2.856 0.595 RESID 122 (D): -3.721 -0.209 0.448 -1.114 -1.770 0.052 RESID 123 (R): -10.182 0.096 1.048 -0.739 0.496 -0.931 RESID 124 (E): 1.090 0.117 -0.560 -0.001 0.078 -0.419 RESID 125 (G): -2.281 ----- 0.948 0.039 ----- -0.141 RESID 126 (K): 2.803 -0.514 0.804 1.016 -1.941 1.093 RESID 127 (I): -3.084 -0.573 0.895 1.332 0.869 -0.442 RESID 128 (V): -2.018 0.463 0.719 0.072 2.452 0.882 RESID 129 (K): 0.344 -0.153 -1.328 2.009 2.769 0.395 RESID 130 (L): -2.655 0.363 0.370 -0.712 2.549 -0.435 RESID 131 (T): -8.811 0.450 2.059 -0.802 0.991 0.520 RESID 132 (R): ----- 0.610 ----- 0.076 3.391 ----- RESID 133 (L): -0.959 0.269 ----- 0.383 0.579 0.054 RESID 134 (Y): 1.054 0.519 ----- -1.493 0.265 -0.421 RESID 135 (N): ----- -0.136 ----- 0.287 -0.793 ----- RESID 136 (E): ----- -0.028 0.723 0.485 0.161 ----- RESID 137 (E): 2.650 0.116 0.268 0.314 0.256 -0.198 RESID 138 (E): 1.897 0.102 1.129 0.121 0.681 -0.493 RESID 139 (F): 2.356 -0.017 0.411 1.280 0.493 0.213 RESID 140 (A): -1.782 0.177 1.802 -0.368 -0.186 -0.486 RESID 141 (S): -1.226 0.111 0.427 -0.966 -0.302 -0.237 RESID 142 (L): 3.201 -0.060 -1.143 0.732 0.196 -0.105 RESID 143 (V): -0.004 -0.176 0.563 -0.578 1.117 -0.059 RESID 144 (Q): -0.621 0.178 0.198 0.214 4.435 -0.355 RESID 145 (Q): 0.333 -0.050 0.079 0.495 -1.034 0.080 RESID 146 (I): -0.997 -0.181 -0.542 1.710 0.904 -0.259 RESID 147 (N): -1.942 -0.173 1.240 -0.044 0.356 -0.331 RESID 148 (E): -2.616 -0.238 0.995 0.176 0.196 0.527 RESID 149 (M): 2.064 -0.058 1.733 1.616 3.219 0.546 RESID 150 (L): 3.106 -0.127 -0.187 0.109 0.077 0.048 RESID 151 (K): 1.787 -0.359 0.328 1.956 -0.703 -0.415 RESID 152 (E): -1.367 0.527 0.733 0.109 1.415 -0.059 RESID 153 (G): -5.846 ----- 0.379 -0.446 ----- 0.219 RESID 158 (H): ----- 0.090 -1.026 -0.298 0.326 ----- DATA CS_STAT_INFO N RMS: 3.698 ppm Count: 137 Average Difference: 0.469 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 164 Average Difference: 0.006 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 142 Average Difference: -0.271 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 152 Average Difference: -0.118 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 140 Average Difference: -0.375 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 137 Average Difference: 0.044 +/- 0.617 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.701 -0.771 RESID 3 (L): CA 58.669 58.669 54.986 3.683 RESID 3 (L): CB 42.010 42.010 44.683 -2.673 RESID 4 (G): C 173.604 173.604 172.557 1.047 RESID 4 (G): CA 46.072 46.072 44.728 1.344 RESID 5 (Y): N 116.195 116.195 123.298 -7.103 RESID 5 (Y): HA 4.769 4.769 4.868 -0.099 RESID 5 (Y): C 177.898 177.898 175.210 2.688 RESID 5 (Y): CA 60.102 60.102 57.609 2.493 RESID 5 (Y): CB 39.615 39.615 42.773 -3.159 RESID 5 (Y): H 7.849 7.849 7.725 0.124 RESID 6 (I): N 115.338 115.338 119.121 -3.783 RESID 6 (I): HA 4.514 4.514 4.525 -0.011 RESID 6 (I): C 175.977 175.977 175.551 0.426 RESID 6 (I): CA 61.623 61.623 61.649 -0.026 RESID 6 (I): CB 38.270 38.270 39.468 -1.198 RESID 6 (I): H 8.687 8.687 8.667 0.020 RESID 7 (V): N 113.122 113.122 117.873 -4.751 RESID 7 (V): HA 4.730 4.730 4.365 0.365 RESID 7 (V): C 174.331 174.331 175.194 -0.863 RESID 7 (V): CA 58.867 58.867 59.734 -0.867 RESID 7 (V): CB 34.475 34.475 33.745 0.730 RESID 7 (V): H 6.845 6.845 7.462 -0.617 RESID 8 (R): N 117.597 117.597 121.310 -3.713 RESID 8 (R): HA 4.539 4.539 4.598 -0.059 RESID 8 (R): C 175.618 175.618 175.629 -0.011 RESID 8 (R): CA 53.717 53.717 54.219 -0.502 RESID 8 (R): CB 34.126 34.126 32.680 1.446 RESID 8 (R): H 7.978 7.978 8.336 -0.358 RESID 9 (I): N 118.377 118.377 121.432 -3.055 RESID 9 (I): HA 3.465 3.465 4.101 -0.636 RESID 9 (I): C 177.771 177.771 177.530 0.241 RESID 9 (I): CA 62.350 62.350 62.259 0.091 RESID 9 (I): CB 37.049 37.049 37.493 -0.445 RESID 9 (I): H 8.085 8.085 8.388 -0.303 RESID 10 (G): N 115.204 115.204 116.406 -1.202 RESID 10 (G): C 174.235 174.235 173.888 0.347 RESID 10 (G): CA 44.763 44.763 44.580 0.183 RESID 10 (G): H 9.149 9.149 9.084 0.065 RESID 11 (E): N 119.157 119.157 120.706 -1.549 RESID 11 (E): HA 4.392 4.392 4.435 -0.043 RESID 11 (E): C 176.729 176.729 176.440 0.289 RESID 11 (E): CA 55.108 55.108 54.746 0.362 RESID 11 (E): CB 31.473 31.473 30.818 0.655 RESID 11 (E): H 7.631 7.631 7.645 -0.014 RESID 12 (M): N 119.646 119.646 122.571 -2.925 RESID 12 (M): HA 4.593 4.593 4.495 0.098 RESID 12 (M): C 177.162 177.162 176.873 0.289 RESID 12 (M): CA 54.475 54.475 55.309 -0.834 RESID 12 (M): CB 30.749 30.749 31.977 -1.228 RESID 12 (M): H 8.566 8.566 8.511 0.055 RESID 13 (A): N 129.735 129.735 129.264 0.471 RESID 13 (A): HA 4.293 4.293 4.434 -0.141 RESID 13 (A): C 175.992 175.992 175.673 0.319 RESID 13 (A): CA 50.676 50.676 50.306 0.370 RESID 13 (A): CB 18.125 18.125 18.615 -0.490 RESID 13 (A): H 8.626 8.626 8.681 -0.055 RESID 14 (P): HA 4.253 4.253 4.307 -0.054 RESID 14 (P): C 176.066 176.066 175.797 0.269 RESID 14 (P): CA 63.478 63.478 62.755 0.723 RESID 14 (P): CB 32.987 32.987 31.849 1.138 RESID 15 (D): N 123.075 123.075 122.583 0.492 RESID 15 (D): HA 4.700 4.700 4.467 0.233 RESID 15 (D): C 176.067 176.067 175.683 0.384 RESID 15 (D): CA 53.628 53.628 55.135 -1.507 RESID 15 (D): CB 41.613 41.613 42.299 -0.686 RESID 15 (D): H 8.373 8.373 8.329 0.044 RESID 16 (F): N 114.256 114.256 115.842 -1.586 RESID 16 (F): HA 4.869 4.869 4.932 -0.063 RESID 16 (F): C 173.028 173.028 173.444 -0.416 RESID 16 (F): CA 56.721 56.721 55.914 0.807 RESID 16 (F): CB 40.560 40.560 41.625 -1.065 RESID 16 (F): H 7.950 7.950 7.606 0.344 RESID 17 (T): N 116.459 116.459 117.141 -0.682 RESID 17 (T): HA 5.244 5.244 5.069 0.175 RESID 17 (T): C 172.722 172.722 174.154 -1.432 RESID 17 (T): CA 62.061 62.061 62.092 -0.031 RESID 17 (T): CB 70.882 70.882 69.058 1.824 RESID 17 (T): H 8.596 8.596 8.765 -0.169 RESID 18 (I): N 128.165 128.165 127.743 0.422 RESID 18 (I): HA 4.995 4.995 4.596 0.399 RESID 18 (I): C 172.309 172.309 174.072 -1.763 RESID 18 (I): CA 59.123 59.123 59.723 -0.600 RESID 18 (I): CB 43.984 43.984 41.183 2.801 RESID 18 (I): H 9.574 9.574 9.061 0.513 RESID 19 (T): N 124.473 124.473 125.360 -0.887 RESID 19 (T): HA 4.821 4.821 4.666 0.155 RESID 19 (T): C 174.104 174.104 174.297 -0.193 RESID 19 (T): CA 62.316 62.316 62.334 -0.018 RESID 19 (T): CB 69.287 69.287 69.032 0.255 RESID 19 (T): H 9.081 9.081 8.740 0.341 RESID 20 (L): N 125.167 125.167 127.251 -2.084 RESID 20 (L): HA 5.082 5.082 4.649 0.433 RESID 20 (L): C 181.023 181.023 179.429 1.594 RESID 20 (L): CA 54.191 54.191 54.951 -0.760 RESID 20 (L): CB 42.219 42.219 42.707 -0.488 RESID 20 (L): H 9.227 9.227 8.939 0.288 RESID 21 (T): N 109.887 109.887 113.617 -3.730 RESID 21 (T): HA 3.831 3.831 4.045 -0.214 RESID 21 (T): C 174.716 174.716 175.057 -0.341 RESID 21 (T): CA 64.992 64.992 65.563 -0.571 RESID 21 (T): CB 68.529 68.529 68.708 -0.179 RESID 21 (T): H 8.603 8.603 8.548 0.055 RESID 22 (D): N 117.311 117.311 118.075 -0.764 RESID 22 (D): HA 4.594 4.594 4.644 -0.050 RESID 22 (D): C 177.771 177.771 177.157 0.614 RESID 22 (D): CA 53.173 53.173 53.135 0.038 RESID 22 (D): CB 40.449 40.449 39.590 0.859 RESID 22 (D): H 7.530 7.530 7.900 -0.370 RESID 23 (G): N 108.847 108.847 109.102 -0.255 RESID 23 (G): C 174.806 174.806 174.649 0.157 RESID 23 (G): CA 45.028 45.028 45.269 -0.241 RESID 23 (G): H 8.203 8.203 7.996 0.207 RESID 24 (K): N 122.092 122.092 122.598 -0.506 RESID 24 (K): HA 4.267 4.267 4.259 0.008 RESID 24 (K): C 175.350 175.350 176.040 -0.690 RESID 24 (K): CA 57.060 57.060 55.325 1.735 RESID 24 (K): CB 33.271 33.271 31.817 1.454 RESID 24 (K): H 7.881 7.881 7.798 0.083 RESID 25 (Q): N 119.585 119.585 125.122 -5.537 RESID 25 (Q): HA 5.561 5.561 5.233 0.328 RESID 25 (Q): C 176.631 176.631 175.880 0.751 RESID 25 (Q): CA 54.572 54.572 55.452 -0.880 RESID 25 (Q): CB 31.621 31.621 29.406 2.215 RESID 25 (Q): H 8.365 8.365 8.554 -0.189 RESID 26 (V): N 123.115 123.115 121.723 1.392 RESID 26 (V): HA 4.466 4.466 4.632 -0.166 RESID 26 (V): C 174.390 174.390 174.305 0.085 RESID 26 (V): CA 61.142 61.142 59.423 1.718 RESID 26 (V): CB 35.962 35.962 34.745 1.217 RESID 26 (V): H 9.069 9.069 9.000 0.069 RESID 27 (T): N 122.509 122.509 114.902 7.607 RESID 27 (T): HA 5.437 5.437 5.128 0.309 RESID 27 (T): C 176.330 176.330 175.304 1.026 RESID 27 (T): CA 60.068 60.068 59.542 0.526 RESID 27 (T): CB 70.655 70.655 70.471 0.184 RESID 27 (T): H 8.256 8.256 8.000 0.256 RESID 28 (L): N 131.816 131.816 122.098 9.718 RESID 28 (L): HA 3.607 3.607 3.942 -0.335 RESID 28 (L): C 180.093 180.093 178.226 1.867 RESID 28 (L): CA 59.264 59.264 57.187 2.077 RESID 28 (L): CB 39.396 39.396 41.819 -2.423 RESID 28 (L): H 8.311 8.311 8.238 0.073 RESID 29 (S): N 114.727 114.727 114.822 -0.095 RESID 29 (S): HA 4.003 4.003 4.188 -0.185 RESID 29 (S): C 177.762 177.762 175.938 1.824 RESID 29 (S): CA 60.896 60.896 61.026 -0.130 RESID 29 (S): CB 61.091 61.091 62.544 -1.453 RESID 29 (S): H 9.491 9.491 8.346 1.145 RESID 30 (S): N 119.100 119.100 115.952 3.148 RESID 30 (S): HA 4.476 4.476 4.440 0.036 RESID 30 (S): C 175.104 175.104 174.851 0.253 RESID 30 (S): CA 60.661 60.661 59.644 1.017 RESID 30 (S): CB 63.174 63.174 62.958 0.216 RESID 30 (S): H 7.878 7.878 7.445 0.433 RESID 31 (L): N 121.415 121.415 120.344 1.071 RESID 31 (L): HA 4.258 4.258 4.489 -0.231 RESID 31 (L): C 175.710 175.710 175.971 -0.261 RESID 31 (L): CA 53.804 53.804 53.853 -0.049 RESID 31 (L): CB 41.285 41.285 43.003 -1.718 RESID 31 (L): H 8.026 8.026 7.499 0.527 RESID 32 (R): N 119.061 119.061 121.051 -1.990 RESID 32 (R): HA 4.411 4.411 4.117 0.294 RESID 32 (R): C 177.585 177.585 176.732 0.853 RESID 32 (R): CA 57.590 57.590 56.961 0.629 RESID 32 (R): CB 29.497 29.497 28.040 1.458 RESID 32 (R): H 6.788 6.788 7.080 -0.292 RESID 33 (G): N 114.033 114.033 111.414 2.619 RESID 33 (G): C 173.456 173.456 173.878 -0.422 RESID 33 (G): CA 44.684 44.684 44.734 -0.051 RESID 33 (G): H 9.120 9.120 8.142 0.978 RESID 34 (K): N 120.270 120.270 120.368 -0.098 RESID 34 (K): HA 4.606 4.606 5.581 -0.975 RESID 34 (K): C 175.350 175.350 177.475 -2.125 RESID 34 (K): CA 54.786 54.786 53.546 1.240 RESID 34 (K): CB 34.125 34.125 36.410 -2.285 RESID 34 (K): H 8.146 8.146 8.003 0.143 RESID 35 (V): N 122.059 122.059 120.627 1.432 RESID 35 (V): HA 4.020 4.020 4.188 -0.168 RESID 35 (V): C 174.699 174.699 174.160 0.539 RESID 35 (V): CA 63.108 63.108 62.358 0.750 RESID 35 (V): CB 33.022 33.022 31.325 1.698 RESID 35 (V): H 8.757 8.757 8.870 -0.113 RESID 36 (V): N 125.815 125.815 127.502 -1.687 RESID 36 (V): HA 4.856 4.856 4.417 0.439 RESID 36 (V): C 174.622 174.622 174.758 -0.136 RESID 36 (V): CA 60.078 60.078 60.657 -0.579 RESID 36 (V): CB 35.605 35.605 32.394 3.211 RESID 36 (V): H 8.485 8.485 8.167 0.318 RESID 37 (M): N 126.478 126.478 129.093 -2.615 RESID 37 (M): HA 5.383 5.383 5.161 0.222 RESID 37 (M): C 173.473 173.473 173.787 -0.314 RESID 37 (M): CA 53.661 53.661 54.396 -0.735 RESID 37 (M): CB 35.948 35.948 34.682 1.266 RESID 37 (M): H 8.694 8.694 8.981 -0.287 RESID 38 (L): N 124.275 124.275 127.263 -2.988 RESID 38 (L): HA 5.100 5.100 5.029 0.071 RESID 38 (L): C 175.828 175.828 174.927 0.901 RESID 38 (L): CA 52.144 52.144 53.093 -0.949 RESID 38 (L): CB 42.898 42.898 43.578 -0.680 RESID 38 (L): H 9.181 9.181 9.274 -0.093 RESID 39 (Q): N 124.390 124.390 124.209 0.181 RESID 39 (Q): HA 5.369 5.369 4.977 0.392 RESID 39 (Q): C 175.696 175.696 174.619 1.077 RESID 39 (Q): CA 54.025 54.025 53.434 0.591 RESID 39 (Q): CB 28.735 28.735 30.460 -1.725 RESID 39 (Q): H 8.325 8.325 8.264 0.061 RESID 40 (F): N 128.800 128.800 129.827 -1.027 RESID 40 (F): HA 5.182 5.182 5.802 -0.620 RESID 40 (F): C 175.432 175.432 175.876 -0.444 RESID 40 (F): CA 59.370 59.370 57.656 1.714 RESID 40 (F): CB 39.256 39.256 39.911 -0.655 RESID 40 (F): H 8.899 8.899 9.322 -0.423 RESID 41 (T): N 117.616 117.616 117.239 0.377 RESID 41 (T): HA 5.274 5.274 4.583 0.691 RESID 41 (T): C 170.795 170.795 171.969 -1.174 RESID 41 (T): CA 59.448 59.448 59.294 0.154 RESID 41 (T): CB 70.892 70.892 71.408 -0.516 RESID 41 (T): H 8.589 8.589 8.832 -0.243 RESID 42 (A): N 122.005 122.005 121.144 0.861 RESID 42 (A): HA 4.162 4.162 4.882 -0.720 RESID 42 (A): C 177.618 177.618 176.936 0.682 RESID 42 (A): CA 52.454 52.454 51.027 1.427 RESID 42 (A): CB 20.704 20.704 21.407 -0.703 RESID 42 (A): H 7.201 7.201 7.816 -0.615 RESID 43 (S): N 117.426 117.426 118.255 -0.829 RESID 43 (S): HA 1.542 1.542 2.933 -1.391 RESID 43 (S): C 174.845 174.845 175.354 -0.509 RESID 43 (S): CA 60.202 60.202 60.193 0.009 RESID 43 (S): CB 63.040 63.040 62.906 0.134 RESID 43 (S): H 9.472 9.472 8.684 0.788 RESID 44 (W): N 116.512 116.512 118.270 -1.758 RESID 44 (W): HA 4.495 4.495 4.925 -0.430 RESID 44 (W): C 176.297 176.297 175.733 0.564 RESID 44 (W): CA 53.405 53.405 54.968 -1.563 RESID 44 (W): CB 29.450 29.450 28.692 0.758 RESID 44 (W): H 6.345 6.345 7.161 -0.816 RESID 45 (C): N 125.015 125.015 121.600 3.415 RESID 45 (C): HA 4.501 4.501 4.345 0.156 RESID 45 (C): C 176.409 176.409 175.934 0.475 RESID 45 (C): CA 58.904 58.904 59.281 -0.376 RESID 45 (C): CB 28.203 28.203 27.566 0.637 RESID 45 (C): H 6.982 6.982 7.119 -0.137 RESID 46 (G): CA 47.225 47.225 46.533 0.692 RESID 47 (V): HA 3.804 3.804 3.790 0.014 RESID 47 (V): CA 66.661 66.661 65.161 1.500 RESID 47 (V): CB 31.506 31.506 31.091 0.415 RESID 48 (C): HA 3.875 3.875 4.586 -0.711 RESID 48 (C): C 177.961 177.961 175.856 2.105 RESID 48 (C): CA 65.053 65.053 60.983 4.070 RESID 48 (C): CB 28.741 28.741 26.877 1.864 RESID 49 (R): N 115.039 115.039 118.215 -3.176 RESID 49 (R): HA 3.898 3.898 4.124 -0.226 RESID 49 (R): C 177.871 177.871 176.964 0.907 RESID 49 (R): CA 59.837 59.837 58.242 1.595 RESID 49 (R): CB 30.585 30.585 29.742 0.843 RESID 49 (R): H 7.658 7.658 7.445 0.213 RESID 50 (K): N 117.909 117.909 118.298 -0.389 RESID 50 (K): HA 4.098 4.098 4.184 -0.086 RESID 50 (K): C 177.723 177.723 178.016 -0.293 RESID 50 (K): CA 58.198 58.198 58.809 -0.612 RESID 50 (K): CB 32.803 32.803 32.962 -0.159 RESID 50 (K): H 7.385 7.385 7.940 -0.555 RESID 51 (E): N 117.196 117.196 119.645 -2.449 RESID 51 (E): HA 3.453 3.453 3.544 -0.091 RESID 51 (E): C 179.194 179.194 178.766 0.428 RESID 51 (E): CA 57.754 57.754 58.654 -0.900 RESID 51 (E): CB 29.825 29.825 28.796 1.029 RESID 51 (E): H 7.764 7.764 7.652 0.113 RESID 52 (M): N 118.785 118.785 120.890 -2.105 RESID 52 (M): HA 3.979 3.979 4.532 -0.553 RESID 52 (M): C 174.346 174.346 175.693 -1.347 RESID 52 (M): CA 62.384 62.384 59.301 3.083 RESID 52 (M): CB 32.805 32.805 29.401 3.404 RESID 52 (M): H 8.100 8.100 8.516 -0.416 RESID 53 (P): HA 4.299 4.299 4.205 0.094 RESID 53 (P): C 179.242 179.242 179.524 -0.282 RESID 53 (P): CA 65.708 65.708 66.259 -0.551 RESID 53 (P): CB 31.570 31.570 31.351 0.219 RESID 54 (F): N 116.067 116.067 117.376 -1.309 RESID 54 (F): HA 4.372 4.372 4.329 0.043 RESID 54 (F): C 178.283 178.283 178.586 -0.303 RESID 54 (F): CA 61.249 61.249 62.465 -1.216 RESID 54 (F): CB 38.366 38.366 38.724 -0.358 RESID 54 (F): H 7.251 7.251 7.693 -0.442 RESID 55 (I): N 122.051 122.051 120.150 1.901 RESID 55 (I): HA 3.746 3.746 3.972 -0.226 RESID 55 (I): C 179.005 179.005 178.055 0.950 RESID 55 (I): CA 66.678 66.678 66.178 0.500 RESID 55 (I): CB 37.449 37.449 37.920 -0.471 RESID 55 (I): H 7.935 7.935 9.166 -1.231 RESID 56 (E): N 120.941 120.941 120.755 0.186 RESID 56 (E): HA 4.578 4.578 4.215 0.362 RESID 56 (E): C 177.034 177.034 178.328 -1.294 RESID 56 (E): CA 59.607 59.607 60.083 -0.476 RESID 56 (E): CB 29.640 29.640 29.301 0.339 RESID 56 (E): H 8.657 8.657 8.500 0.157 RESID 57 (K): N 114.712 114.712 118.030 -3.318 RESID 57 (K): HA 4.165 4.165 4.135 0.030 RESID 57 (K): C 177.831 177.831 178.632 -0.801 RESID 57 (K): CA 59.905 59.905 59.431 0.474 RESID 57 (K): CB 33.873 33.873 32.601 1.272 RESID 57 (K): H 7.719 7.719 8.043 -0.324 RESID 58 (D): N 114.953 114.953 116.684 -1.731 RESID 58 (D): HA 4.843 4.843 4.675 0.168 RESID 58 (D): C 176.515 176.515 177.247 -0.732 RESID 58 (D): CA 56.125 56.125 56.668 -0.543 RESID 58 (D): CB 42.087 42.087 42.409 -0.322 RESID 58 (D): H 8.783 8.783 8.416 0.367 RESID 59 (I): N 115.807 115.807 117.908 -2.101 RESID 59 (I): HA 4.268 4.268 4.199 0.069 RESID 59 (I): C 176.369 176.369 176.944 -0.575 RESID 59 (I): CA 63.757 63.757 62.923 0.834 RESID 59 (I): CB 40.396 40.396 39.434 0.962 RESID 59 (I): H 7.455 7.455 7.705 -0.250 RESID 60 (W): N 120.937 120.937 122.367 -1.430 RESID 60 (W): HA 4.727 4.727 4.357 0.370 RESID 60 (W): C 177.428 177.428 178.327 -0.899 RESID 60 (W): CA 60.644 60.644 60.853 -0.209 RESID 60 (W): CB 30.907 30.907 30.378 0.529 RESID 60 (W): H 9.012 9.012 8.719 0.293 RESID 61 (L): N 113.624 113.624 118.165 -4.541 RESID 61 (L): HA 3.572 3.572 3.805 -0.233 RESID 61 (L): C 179.473 179.473 179.119 0.354 RESID 61 (L): CA 57.569 57.569 58.384 -0.815 RESID 61 (L): CB 41.040 41.040 41.000 0.040 RESID 61 (L): H 9.210 9.210 8.794 0.416 RESID 62 (K): N 112.991 112.991 116.574 -3.583 RESID 62 (K): HA 3.889 3.889 3.858 0.031 RESID 62 (K): C 178.111 178.111 177.465 0.646 RESID 62 (K): CA 56.667 56.667 58.454 -1.787 RESID 62 (K): CB 31.651 31.651 31.709 -0.058 RESID 62 (K): H 6.216 6.216 7.916 -1.700 RESID 63 (H): N 114.656 114.656 112.969 1.687 RESID 63 (H): HA 4.943 4.943 4.602 0.341 RESID 63 (H): C 177.057 177.057 175.480 1.577 RESID 63 (H): CA 56.133 56.133 56.483 -0.350 RESID 63 (H): CB 33.235 33.235 32.967 0.268 RESID 63 (H): H 7.067 7.067 7.562 -0.495 RESID 64 (K): N 119.155 119.155 116.768 2.387 RESID 64 (K): HA 3.513 3.513 2.144 1.369 RESID 64 (K): C 177.074 177.074 175.947 1.127 RESID 64 (K): CA 59.166 59.166 59.249 -0.083 RESID 64 (K): CB 28.740 28.740 30.020 -1.280 RESID 64 (K): H 8.114 8.114 8.199 -0.085 RESID 65 (D): N 117.882 117.882 118.418 -0.536 RESID 65 (D): HA 4.714 4.714 5.005 -0.291 RESID 65 (D): C 175.195 175.195 178.136 -2.941 RESID 65 (D): CA 54.204 54.204 54.187 0.017 RESID 65 (D): CB 40.564 40.564 43.246 -2.682 RESID 65 (D): H 7.963 7.963 7.992 -0.029 RESID 66 (N): N 122.091 122.091 117.430 4.661 RESID 66 (N): HA 4.659 4.659 4.274 0.385 RESID 66 (N): C 176.046 176.046 174.691 1.355 RESID 66 (N): CA 52.799 52.799 55.806 -3.007 RESID 66 (N): CB 39.054 39.054 37.545 1.509 RESID 66 (N): H 8.184 8.184 8.291 -0.107 RESID 67 (A): N 128.893 128.893 118.795 10.098 RESID 67 (A): HA 4.295 4.295 4.218 0.077 RESID 67 (A): C 177.886 177.886 175.787 2.099 RESID 67 (A): CA 54.049 54.049 52.865 1.184 RESID 67 (A): CB 18.549 18.549 20.141 -1.592 RESID 67 (A): H 8.806 8.806 8.313 0.493 RESID 68 (D): N 116.612 116.612 119.391 -2.779 RESID 68 (D): HA 4.823 4.823 4.873 -0.050 RESID 68 (D): C 173.310 173.310 174.080 -0.770 RESID 68 (D): CA 54.202 54.202 53.933 0.269 RESID 68 (D): CB 40.892 40.892 42.667 -1.775 RESID 68 (D): H 8.759 8.759 8.102 0.657 RESID 69 (F): N 119.640 119.640 121.331 -1.691 RESID 69 (F): HA 5.741 5.741 5.384 0.357 RESID 69 (F): C 173.860 173.860 172.702 1.158 RESID 69 (F): CA 56.192 56.192 56.079 0.113 RESID 69 (F): CB 43.496 43.496 43.221 0.275 RESID 69 (F): H 7.912 7.912 8.134 -0.222 RESID 70 (A): N 130.226 130.226 128.029 2.197 RESID 70 (A): HA 4.321 4.321 4.706 -0.385 RESID 70 (A): C 171.945 171.945 174.050 -2.105 RESID 70 (A): CA 51.573 51.573 50.857 0.716 RESID 70 (A): CB 23.273 23.273 22.835 0.438 RESID 70 (A): H 8.298 8.298 8.576 -0.278 RESID 71 (L): N 122.090 122.090 124.106 -2.016 RESID 71 (L): HA 5.120 5.120 5.327 -0.207 RESID 71 (L): C 174.836 174.836 175.082 -0.246 RESID 71 (L): CA 53.348 53.348 53.925 -0.577 RESID 71 (L): CB 46.617 46.617 45.148 1.469 RESID 71 (L): H 7.217 7.217 8.598 -1.381 RESID 72 (I): N 123.189 123.189 124.897 -1.708 RESID 72 (I): HA 4.336 4.336 4.689 -0.353 RESID 72 (I): C 175.377 175.377 174.861 0.516 RESID 72 (I): CA 60.236 60.236 59.895 0.341 RESID 72 (I): CB 42.355 42.355 42.223 0.132 RESID 72 (I): H 8.211 8.211 8.566 -0.355 RESID 73 (G): N 114.189 114.189 114.765 -0.576 RESID 73 (G): C 172.626 172.626 173.004 -0.378 RESID 73 (G): CA 44.213 44.213 43.975 0.238 RESID 73 (G): H 9.202 9.202 8.658 0.544 RESID 74 (I): N 126.577 126.577 127.802 -1.225 RESID 74 (I): HA 3.873 3.873 4.786 -0.913 RESID 74 (I): C 174.792 174.792 174.866 -0.074 RESID 74 (I): CA 61.660 61.660 60.385 1.275 RESID 74 (I): CB 37.394 37.394 39.048 -1.655 RESID 74 (I): H 9.279 9.279 9.057 0.222 RESID 75 (D): N 129.040 129.040 128.198 0.842 RESID 75 (D): HA 5.213 5.213 5.017 0.196 RESID 75 (D): C 175.696 175.696 176.613 -0.917 RESID 75 (D): CA 52.425 52.425 53.758 -1.333 RESID 75 (D): CB 41.673 41.673 43.650 -1.977 RESID 75 (D): H 8.592 8.592 8.873 -0.281 RESID 76 (R): N 128.762 128.762 124.844 3.918 RESID 76 (R): HA 4.346 4.346 4.020 0.326 RESID 76 (R): C 174.562 174.562 175.544 -0.982 RESID 76 (R): CA 58.885 58.885 58.569 0.316 RESID 76 (R): CB 32.732 32.732 31.278 1.454 RESID 76 (R): H 8.842 8.842 8.674 0.168 RESID 77 (D): N 128.451 128.451 112.422 16.029 RESID 77 (D): HA 4.473 4.473 4.796 -0.323 RESID 77 (D): C 173.969 173.969 175.809 -1.840 RESID 77 (D): CA 56.139 56.139 53.672 2.467 RESID 77 (D): CB 42.541 42.541 42.723 -0.182 RESID 77 (D): H 8.256 8.256 8.369 -0.113 RESID 78 (E): N 114.796 114.796 122.689 -7.893 RESID 78 (E): HA 5.060 5.060 4.717 0.343 RESID 78 (E): C 174.225 174.225 174.931 -0.706 RESID 78 (E): CA 54.220 54.220 54.191 0.029 RESID 78 (E): CB 32.842 32.842 29.759 3.083 RESID 78 (E): H 8.010 8.010 8.915 -0.905 RESID 79 (P): HA 4.579 4.579 4.454 0.125 RESID 79 (P): C 177.508 177.508 177.772 -0.264 RESID 79 (P): CA 62.067 62.067 62.330 -0.263 RESID 79 (P): CB 33.096 33.096 32.597 0.499 RESID 80 (L): N 122.209 122.209 121.725 0.484 RESID 80 (L): HA 3.927 3.927 4.048 -0.121 RESID 80 (L): C 177.847 177.847 178.400 -0.553 RESID 80 (L): CA 59.188 59.188 59.199 -0.011 RESID 80 (L): CB 42.001 42.001 40.961 1.040 RESID 80 (L): H 8.943 8.943 8.495 0.448 RESID 81 (E): N 115.361 115.361 117.719 -2.358 RESID 81 (E): HA 3.999 3.999 4.095 -0.096 RESID 81 (E): C 180.044 180.044 178.860 1.184 RESID 81 (E): CA 60.552 60.552 59.350 1.202 RESID 81 (E): CB 28.723 28.723 28.275 0.448 RESID 81 (E): H 9.534 9.534 8.996 0.538 RESID 82 (K): N 118.582 118.582 120.470 -1.888 RESID 82 (K): HA 4.183 4.183 4.108 0.075 RESID 82 (K): C 179.226 179.226 178.942 0.284 RESID 82 (K): CA 58.248 58.248 58.858 -0.609 RESID 82 (K): CB 32.912 32.912 31.423 1.489 RESID 82 (K): H 7.332 7.332 7.908 -0.576 RESID 83 (V): N 122.971 122.971 120.340 2.631 RESID 83 (V): HA 3.554 3.554 3.777 -0.223 RESID 83 (V): C 178.331 178.331 178.332 -0.001 RESID 83 (V): CA 67.063 67.063 66.093 0.970 RESID 83 (V): CB 31.497 31.497 31.049 0.448 RESID 83 (V): H 7.743 7.743 7.877 -0.134 RESID 84 (L): N 119.209 119.209 120.778 -1.569 RESID 84 (L): HA 4.030 4.030 3.987 0.043 RESID 84 (L): C 180.647 180.647 179.133 1.514 RESID 84 (L): CA 57.975 57.975 58.105 -0.130 RESID 84 (L): CB 42.010 42.010 40.296 1.714 RESID 84 (L): H 8.706 8.706 8.193 0.513 RESID 85 (A): N 120.801 120.801 121.734 -0.933 RESID 85 (A): HA 4.198 4.198 4.057 0.141 RESID 85 (A): C 180.253 180.253 179.239 1.014 RESID 85 (A): CA 54.947 54.947 54.975 -0.028 RESID 85 (A): CB 17.973 17.973 18.415 -0.442 RESID 85 (A): H 7.440 7.440 8.460 -1.020 RESID 86 (F): N 123.035 123.035 119.893 3.142 RESID 86 (F): HA 4.905 4.905 4.052 0.853 RESID 86 (F): C 179.015 179.015 176.574 2.441 RESID 86 (F): CA 56.648 56.648 61.076 -4.428 RESID 86 (F): CB 39.249 39.249 39.321 -0.072 RESID 86 (F): H 8.040 8.040 8.150 -0.110 RESID 87 (A): N 123.932 123.932 121.611 2.321 RESID 87 (A): HA 3.480 3.480 3.805 -0.325 RESID 87 (A): C 179.800 179.800 179.655 0.145 RESID 87 (A): CA 55.183 55.183 55.093 0.090 RESID 87 (A): CB 17.602 17.602 18.354 -0.752 RESID 87 (A): H 8.453 8.453 8.558 -0.105 RESID 88 (K): N 116.535 116.535 116.468 0.067 RESID 88 (K): HA 4.030 4.030 4.070 -0.040 RESID 88 (K): C 179.562 179.562 177.137 2.425 RESID 88 (K): CA 59.063 59.063 58.045 1.018 RESID 88 (K): CB 32.466 32.466 31.692 0.774 RESID 88 (K): H 7.664 7.664 7.771 -0.107 RESID 89 (S): N 113.619 113.619 115.184 -1.565 RESID 89 (S): HA 4.271 4.271 4.439 -0.168 RESID 89 (S): C 177.004 177.004 175.461 1.543 RESID 89 (S): CA 61.139 61.139 60.386 0.753 RESID 89 (S): CB 63.327 63.327 63.853 -0.526 RESID 89 (S): H 8.417 8.417 7.638 0.779 RESID 90 (T): N 109.601 109.601 111.667 -2.066 RESID 90 (T): HA 4.287 4.287 4.271 0.016 RESID 90 (T): C 176.074 176.074 175.001 1.073 RESID 90 (T): CA 62.926 62.926 61.633 1.293 RESID 90 (T): CB 70.563 70.563 68.583 1.980 RESID 90 (T): H 7.710 7.710 7.410 0.300 RESID 91 (G): N 110.243 110.243 109.238 1.005 RESID 91 (G): C 174.815 174.815 174.440 0.375 RESID 91 (G): CA 46.042 46.042 45.524 0.518 RESID 91 (G): H 7.609 7.609 7.445 0.164 RESID 92 (V): N 112.099 112.099 121.927 -9.828 RESID 92 (V): HA 4.309 4.309 3.963 0.346 RESID 92 (V): C 178.372 178.372 176.240 2.132 RESID 92 (V): CA 60.696 60.696 63.289 -2.593 RESID 92 (V): CB 32.337 32.337 31.502 0.835 RESID 92 (V): H 7.046 7.046 7.250 -0.204 RESID 93 (T): N 114.289 114.289 120.238 -5.949 RESID 93 (T): HA 4.457 4.457 4.285 0.172 RESID 93 (T): C 175.115 175.115 174.140 0.975 RESID 93 (T): CA 61.280 61.280 61.779 -0.499 RESID 93 (T): CB 70.314 70.314 70.142 0.172 RESID 93 (T): H 10.844 10.844 9.104 1.740 RESID 94 (Y): N 122.050 122.050 122.043 0.007 RESID 94 (Y): HA 3.740 3.740 4.047 -0.307 RESID 94 (Y): C 171.563 171.563 173.579 -2.016 RESID 94 (Y): CA 53.080 53.080 53.692 -0.612 RESID 94 (Y): CB 34.195 34.195 36.130 -1.935 RESID 94 (Y): H 6.391 6.391 7.070 -0.679 RESID 95 (P): HA 4.105 4.105 4.269 -0.164 RESID 95 (P): C 175.152 175.152 175.654 -0.502 RESID 95 (P): CA 63.799 63.799 62.907 0.892 RESID 95 (P): CB 32.919 32.919 32.143 0.776 RESID 96 (L): N 122.325 122.325 123.851 -1.526 RESID 96 (L): HA 5.143 5.143 5.089 0.054 RESID 96 (L): C 176.072 176.072 176.627 -0.555 RESID 96 (L): CA 52.794 52.794 53.648 -0.854 RESID 96 (L): CB 45.567 45.567 44.654 0.913 RESID 96 (L): H 8.256 8.256 8.459 -0.203 RESID 97 (G): N 107.295 107.295 108.104 -0.809 RESID 97 (G): C 171.546 171.546 172.406 -0.860 RESID 97 (G): CA 44.069 44.069 43.705 0.364 RESID 97 (G): H 9.177 9.177 9.163 0.014 RESID 98 (L): N 118.550 118.550 119.394 -0.844 RESID 98 (L): HA 4.872 4.872 4.748 0.124 RESID 98 (L): C 176.132 176.132 174.654 1.478 RESID 98 (L): CA 54.460 54.460 53.858 0.602 RESID 98 (L): CB 43.567 43.567 43.167 0.400 RESID 98 (L): H 8.106 8.106 8.320 -0.214 RESID 99 (D): N 118.061 118.061 122.408 -4.347 RESID 99 (D): HA 5.403 5.403 5.162 0.241 RESID 99 (D): C 175.069 175.069 174.345 0.724 RESID 99 (D): CA 51.057 51.057 50.459 0.598 RESID 99 (D): CB 42.069 42.069 42.041 0.028 RESID 99 (D): H 8.481 8.481 8.444 0.037 RESID 100 (P): HA 4.564 4.564 4.394 0.170 RESID 100 (P): C 179.600 179.600 177.208 2.392 RESID 100 (P): CA 64.020 64.020 63.838 0.182 RESID 100 (P): CB 31.455 31.455 30.985 0.470 RESID 101 (G): N 114.780 114.780 111.877 2.903 RESID 101 (G): C 173.600 173.600 173.987 -0.387 RESID 101 (G): CA 46.175 46.175 44.731 1.444 RESID 101 (G): H 9.045 9.045 8.217 0.828 RESID 102 (A): N 117.089 117.089 121.738 -4.649 RESID 102 (A): HA 4.376 4.376 4.207 0.169 RESID 102 (A): C 175.955 175.955 177.186 -1.231 RESID 102 (A): CA 52.693 52.693 52.718 -0.025 RESID 102 (A): CB 18.256 18.256 17.240 1.016 RESID 102 (A): H 8.257 8.257 8.139 0.118 RESID 103 (D): N 118.691 118.691 119.641 -0.950 RESID 103 (D): HA 4.444 4.444 4.538 -0.094 RESID 103 (D): C 179.021 179.021 177.754 1.267 RESID 103 (D): CA 57.935 57.935 57.189 0.746 RESID 103 (D): CB 41.368 41.368 41.381 -0.013 RESID 103 (D): H 6.739 6.739 8.564 -1.825 RESID 104 (I): N 126.075 126.075 119.761 6.314 RESID 104 (I): HA 3.682 3.682 3.721 -0.039 RESID 104 (I): C 179.321 179.321 177.489 1.832 RESID 104 (I): CA 66.522 66.522 64.911 1.611 RESID 104 (I): CB 36.754 36.754 37.993 -1.239 RESID 104 (I): H 11.476 11.476 8.054 3.422 RESID 105 (F): N 124.513 124.513 119.421 5.092 RESID 105 (F): HA 3.646 3.646 3.792 -0.146 RESID 105 (F): C 177.818 177.818 176.407 1.411 RESID 105 (F): CA 62.948 62.948 61.331 1.617 RESID 105 (F): CB 38.350 38.350 39.258 -0.908 RESID 105 (F): H 9.473 9.473 9.084 0.389 RESID 106 (A): N 115.835 115.835 120.187 -4.352 RESID 106 (A): HA 4.927 4.927 4.551 0.376 RESID 106 (A): C 179.271 179.271 178.310 0.961 RESID 106 (A): CA 52.672 52.672 53.682 -1.010 RESID 106 (A): CB 19.093 19.093 18.654 0.439 RESID 106 (A): H 8.418 8.418 7.564 0.854 RESID 107 (K): N 116.823 116.823 116.135 0.688 RESID 107 (K): HA 4.145 4.145 4.025 0.120 RESID 107 (K): C 176.006 176.006 176.941 -0.935 RESID 107 (K): CA 57.980 57.980 58.031 -0.050 RESID 107 (K): CB 33.041 33.041 32.570 0.471 RESID 107 (K): H 8.106 8.106 7.630 0.476 RESID 108 (Y): N 114.793 114.793 115.406 -0.613 RESID 108 (Y): HA 4.311 4.311 4.460 -0.149 RESID 108 (Y): C 176.010 176.010 174.101 1.909 RESID 108 (Y): CA 59.270 59.270 59.336 -0.066 RESID 108 (Y): CB 40.965 40.965 41.267 -0.302 RESID 108 (Y): H 7.811 7.811 7.457 0.354 RESID 109 (A): N 125.709 125.709 117.575 8.134 RESID 109 (A): HA 4.760 4.760 4.531 0.229 RESID 109 (A): C 174.711 174.711 174.800 -0.089 RESID 109 (A): CA 50.276 50.276 50.482 -0.206 RESID 109 (A): CB 21.924 21.924 20.983 0.941 RESID 109 (A): H 8.595 8.595 8.101 0.494 RESID 110 (L): N 117.834 117.834 120.713 -2.879 RESID 110 (L): HA 4.137 4.137 4.246 -0.109 RESID 110 (L): C 179.153 179.153 178.662 0.491 RESID 110 (L): CA 55.164 55.164 55.240 -0.076 RESID 110 (L): CB 42.292 42.292 42.583 -0.291 RESID 110 (L): H 7.814 7.814 8.339 -0.525 RESID 111 (R): N 119.787 119.787 122.051 -2.264 RESID 111 (R): HA 3.916 3.916 4.363 -0.447 RESID 111 (R): C 176.962 176.962 177.148 -0.186 RESID 111 (R): CA 60.538 60.538 59.697 0.841 RESID 111 (R): CB 30.424 30.424 30.222 0.202 RESID 111 (R): H 8.655 8.655 8.997 -0.342 RESID 112 (D): N 113.338 113.338 116.525 -3.187 RESID 112 (D): HA 4.662 4.662 4.639 0.023 RESID 112 (D): C 176.387 176.387 176.676 -0.289 RESID 112 (D): CA 52.833 52.833 54.967 -2.134 RESID 112 (D): CB 40.135 40.135 40.102 0.033 RESID 112 (D): H 8.205 8.205 8.584 -0.379 RESID 113 (A): N 122.885 122.885 123.134 -0.249 RESID 113 (A): HA 4.347 4.347 4.352 -0.005 RESID 113 (A): C 177.740 177.740 176.731 1.009 RESID 113 (A): CA 51.983 51.983 51.460 0.523 RESID 113 (A): CB 20.558 20.558 17.541 3.017 RESID 113 (A): H 7.919 7.919 7.542 0.377 RESID 114 (G): CA 45.480 45.480 44.702 0.778 RESID 115 (I): N 122.165 122.165 122.215 -0.050 RESID 115 (I): HA 4.119 4.119 4.050 0.069 RESID 115 (I): CA 60.788 60.788 61.517 -0.729 RESID 115 (I): CB 39.651 39.651 38.399 1.252 RESID 115 (I): H 8.253 8.253 8.370 -0.117 RESID 116 (T): N 110.198 110.198 118.599 -8.401 RESID 116 (T): HA 4.101 4.101 4.607 -0.506 RESID 116 (T): CA 62.947 62.947 63.344 -0.397 RESID 116 (T): CB 69.031 69.031 68.905 0.126 RESID 116 (T): H 7.033 7.033 7.779 -0.746 RESID 117 (R): N 130.624 130.624 126.130 4.494 RESID 117 (R): HA 4.997 4.997 4.734 0.263 RESID 117 (R): C 173.296 173.296 174.041 -0.745 RESID 117 (R): CA 56.468 56.468 55.176 1.292 RESID 117 (R): CB 31.949 31.949 34.793 -2.844 RESID 117 (R): H 8.250 8.250 8.451 -0.201 RESID 118 (N): N 118.226 118.226 123.894 -5.668 RESID 118 (N): HA 6.127 6.127 5.459 0.668 RESID 118 (N): C 173.805 173.805 174.047 -0.242 RESID 118 (N): CA 51.759 51.759 52.547 -0.788 RESID 118 (N): CB 41.892 41.892 40.306 1.586 RESID 118 (N): H 7.730 7.730 8.872 -1.142 RESID 119 (V): N 120.477 120.477 124.578 -4.101 RESID 119 (V): HA 4.766 4.766 4.788 -0.022 RESID 119 (V): C 173.809 173.809 174.007 -0.198 RESID 119 (V): CA 60.808 60.808 61.582 -0.774 RESID 119 (V): CB 35.887 35.887 34.106 1.781 RESID 119 (V): H 9.269 9.269 9.308 -0.039 RESID 120 (L): N 128.017 128.017 130.004 -1.987 RESID 120 (L): HA 5.350 5.350 5.089 0.261 RESID 120 (L): C 174.606 174.606 174.806 -0.200 RESID 120 (L): CA 53.563 53.563 53.663 -0.100 RESID 120 (L): CB 46.211 46.211 44.921 1.290 RESID 120 (L): H 8.829 8.829 8.845 -0.016 RESID 121 (I): N 131.629 131.629 126.977 4.652 RESID 121 (I): HA 4.799 4.799 4.976 -0.177 RESID 121 (I): C 174.731 174.731 176.020 -1.289 RESID 121 (I): CA 60.450 60.450 59.768 0.682 RESID 121 (I): CB 41.651 41.651 40.368 1.283 RESID 121 (I): H 9.659 9.659 9.229 0.430 RESID 122 (D): N 124.197 124.197 126.529 -2.332 RESID 122 (D): HA 4.513 4.513 4.763 -0.251 RESID 122 (D): C 177.586 177.586 176.640 0.946 RESID 122 (D): CA 52.442 52.442 52.882 -0.440 RESID 122 (D): CB 41.476 41.476 42.383 -0.907 RESID 122 (D): H 9.128 9.128 8.992 0.136 RESID 123 (R): N 113.396 113.396 115.494 -2.098 RESID 123 (R): HA 4.186 4.186 4.432 -0.246 RESID 123 (R): C 178.717 178.717 176.004 2.713 RESID 123 (R): CA 58.243 58.243 57.092 1.151 RESID 123 (R): CB 30.783 30.783 28.893 1.890 RESID 123 (R): H 7.870 7.870 8.612 -0.742 RESID 124 (E): N 117.427 117.427 119.197 -1.770 RESID 124 (E): HA 4.310 4.310 4.343 -0.033 RESID 124 (E): C 176.034 176.034 176.338 -0.304 RESID 124 (E): CA 56.164 56.164 56.998 -0.834 RESID 124 (E): CB 30.541 30.541 31.872 -1.331 RESID 124 (E): H 8.155 8.155 7.811 0.344 RESID 125 (G): N 105.681 105.681 107.619 -1.938 RESID 125 (G): C 174.204 174.204 173.055 1.149 RESID 125 (G): CA 45.160 45.160 44.898 0.262 RESID 125 (G): H 8.094 8.094 8.283 -0.189 RESID 126 (K): N 122.326 122.326 121.062 1.264 RESID 126 (K): HA 4.647 4.647 5.301 -0.654 RESID 126 (K): C 176.390 176.390 175.913 0.477 RESID 126 (K): CA 55.393 55.393 54.406 0.987 RESID 126 (K): CB 33.569 33.569 35.095 -1.526 RESID 126 (K): H 8.502 8.502 9.024 -0.522 RESID 127 (I): N 121.946 121.946 125.882 -3.936 RESID 127 (I): HA 4.048 4.048 4.243 -0.195 RESID 127 (I): C 177.735 177.735 176.841 0.894 RESID 127 (I): CA 63.200 63.200 62.633 0.567 RESID 127 (I): CB 38.106 38.106 36.664 1.442 RESID 127 (I): H 8.739 8.739 9.147 -0.408 RESID 128 (V): N 122.026 122.026 123.466 -1.440 RESID 128 (V): HA 4.695 4.695 4.245 0.450 RESID 128 (V): C 175.968 175.968 175.459 0.509 RESID 128 (V): CA 61.535 61.535 62.245 -0.710 RESID 128 (V): CB 33.996 33.996 32.582 1.414 RESID 128 (V): H 9.397 9.397 8.618 0.779 RESID 129 (K): N 121.635 121.635 121.059 0.576 RESID 129 (K): HA 4.359 4.359 4.581 -0.222 RESID 129 (K): C 172.896 172.896 174.267 -1.371 RESID 129 (K): CA 57.322 57.322 54.873 2.449 RESID 129 (K): CB 36.802 36.802 33.933 2.869 RESID 129 (K): H 7.708 7.708 7.743 -0.035 RESID 130 (L): N 126.219 126.219 129.489 -3.270 RESID 130 (L): HA 5.140 5.140 4.837 0.303 RESID 130 (L): C 176.956 176.956 176.495 0.461 RESID 130 (L): CA 53.572 53.572 54.188 -0.617 RESID 130 (L): CB 44.700 44.700 42.093 2.607 RESID 130 (L): H 8.301 8.301 8.932 -0.631 RESID 131 (T): N 113.484 113.484 121.549 -8.065 RESID 131 (T): HA 5.136 5.136 4.711 0.425 RESID 131 (T): C 175.492 175.492 173.407 2.085 RESID 131 (T): CA 61.033 61.033 61.703 -0.670 RESID 131 (T): CB 70.922 70.922 70.817 0.104 RESID 131 (T): H 9.298 9.298 9.077 0.221 RESID 132 (R): HA 5.150 5.150 4.685 0.465 RESID 132 (R): CA 55.585 55.585 55.159 0.426 RESID 132 (R): CB 33.035 33.035 29.256 3.779 RESID 133 (L): N 118.967 118.967 119.619 -0.652 RESID 133 (L): HA 4.302 4.302 3.951 0.351 RESID 133 (L): CA 56.200 56.200 56.227 -0.027 RESID 133 (L): CB 41.616 41.616 40.926 0.690 RESID 133 (L): H 8.167 8.167 8.242 -0.075 RESID 134 (Y): N 124.816 124.816 122.874 1.942 RESID 134 (Y): HA 4.963 4.963 4.458 0.505 RESID 134 (Y): CA 57.154 57.154 57.254 -0.100 RESID 134 (Y): CB 38.948 38.948 37.414 1.534 RESID 134 (Y): H 7.805 7.805 8.203 -0.398 RESID 135 (N): HA 4.415 4.415 4.587 -0.172 RESID 135 (N): CA 51.995 51.995 52.427 -0.432 RESID 135 (N): CB 40.521 40.521 39.773 0.748 RESID 136 (E): HA 3.694 3.694 3.223 0.471 RESID 136 (E): C 178.797 178.797 178.294 0.503 RESID 136 (E): CA 61.052 61.052 60.264 0.788 RESID 136 (E): CB 29.353 29.353 29.306 0.047 RESID 137 (E): N 120.717 120.717 118.423 2.294 RESID 137 (E): HA 4.176 4.176 4.084 0.092 RESID 137 (E): C 179.707 179.707 179.101 0.606 RESID 137 (E): CA 59.800 59.800 59.161 0.638 RESID 137 (E): CB 29.284 29.284 28.879 0.405 RESID 137 (E): H 8.364 8.364 8.218 0.146 RESID 138 (E): N 122.448 122.448 121.140 1.308 RESID 138 (E): HA 4.190 4.190 4.109 0.081 RESID 138 (E): C 179.927 179.927 178.666 1.261 RESID 138 (E): CA 59.129 59.129 58.971 0.158 RESID 138 (E): CB 30.064 30.064 29.265 0.799 RESID 138 (E): H 8.448 8.448 8.579 -0.131 RESID 139 (F): N 122.454 122.454 120.722 1.732 RESID 139 (F): HA 4.171 4.171 4.076 0.095 RESID 139 (F): C 177.370 177.370 176.981 0.389 RESID 139 (F): CA 62.690 62.690 61.593 1.097 RESID 139 (F): CB 39.579 39.579 38.911 0.668 RESID 139 (F): H 8.895 8.895 8.716 0.179 RESID 140 (A): N 120.155 120.155 121.633 -1.478 RESID 140 (A): HA 4.100 4.100 3.866 0.234 RESID 140 (A): C 181.270 181.270 179.563 1.707 RESID 140 (A): CA 55.203 55.203 55.509 -0.306 RESID 140 (A): CB 17.716 17.716 17.906 -0.190 RESID 140 (A): H 8.240 8.240 8.141 0.099 RESID 141 (S): N 114.095 114.095 115.395 -1.300 RESID 141 (S): HA 4.267 4.267 4.112 0.155 RESID 141 (S): C 176.895 176.895 176.613 0.282 RESID 141 (S): CA 61.291 61.291 61.315 -0.024 RESID 141 (S): CB 62.690 62.690 63.117 -0.427 RESID 141 (S): H 7.835 7.835 7.816 0.019 RESID 142 (L): N 126.764 126.764 123.749 3.015 RESID 142 (L): HA 3.908 3.908 4.002 -0.094 RESID 142 (L): C 176.876 176.876 177.991 -1.115 RESID 142 (L): CA 58.757 58.757 57.962 0.794 RESID 142 (L): CB 41.653 41.653 41.334 0.319 RESID 142 (L): H 7.833 7.833 8.100 -0.267 RESID 143 (V): N 119.066 119.066 118.717 0.349 RESID 143 (V): HA 3.174 3.174 3.446 -0.272 RESID 143 (V): C 178.479 178.479 178.097 0.382 RESID 143 (V): CA 66.864 66.864 66.660 0.204 RESID 143 (V): CB 32.350 32.350 30.217 2.133 RESID 143 (V): H 8.010 8.010 8.314 -0.304 RESID 144 (Q): N 118.170 118.170 118.835 -0.665 RESID 144 (Q): HA 4.028 4.028 3.905 0.123 RESID 144 (Q): C 178.335 178.335 178.316 0.019 RESID 144 (Q): CA 59.591 59.591 59.411 0.180 RESID 144 (Q): CB 32.906 32.906 28.289 4.617 RESID 144 (Q): H 7.935 7.935 7.730 0.205 RESID 145 (Q): N 119.839 119.839 119.666 0.173 RESID 145 (Q): HA 4.029 4.029 4.046 -0.017 RESID 145 (Q): C 178.686 178.686 178.743 -0.057 RESID 145 (Q): CA 59.270 59.270 58.917 0.353 RESID 145 (Q): CB 27.587 27.587 28.600 -1.013 RESID 145 (Q): H 7.986 7.986 8.193 -0.207 RESID 146 (I): N 119.900 119.900 120.513 -0.613 RESID 146 (I): HA 3.345 3.345 3.533 -0.188 RESID 146 (I): C 177.393 177.393 177.994 -0.601 RESID 146 (I): CA 66.902 66.902 65.388 1.514 RESID 146 (I): CB 38.281 38.281 37.599 0.681 RESID 146 (I): H 8.171 8.171 8.537 -0.366 RESID 147 (N): N 116.163 116.163 117.719 -1.556 RESID 147 (N): HA 4.196 4.196 4.263 -0.067 RESID 147 (N): C 179.035 179.035 177.699 1.336 RESID 147 (N): CA 56.348 56.348 56.207 0.141 RESID 147 (N): CB 38.062 38.062 37.860 0.202 RESID 147 (N): H 7.896 7.896 8.251 -0.355 RESID 148 (E): N 118.645 118.645 119.608 -0.963 RESID 148 (E): HA 3.970 3.970 3.999 -0.029 RESID 148 (E): C 179.964 179.964 177.927 2.037 RESID 148 (E): CA 59.340 59.340 58.302 1.038 RESID 148 (E): CB 29.572 29.572 29.125 0.447 RESID 148 (E): H 8.311 8.311 8.038 0.273 RESID 149 (M): N 119.218 119.218 117.702 1.516 RESID 149 (M): HA 4.140 4.140 4.338 -0.198 RESID 149 (M): C 179.419 179.419 178.047 1.372 RESID 149 (M): CA 59.040 59.040 57.259 1.781 RESID 149 (M): CB 35.293 35.293 32.390 2.903 RESID 149 (M): H 8.527 8.527 7.831 0.696 RESID 150 (L): N 118.078 118.078 117.652 0.426 RESID 150 (L): HA 4.245 4.245 4.134 0.111 RESID 150 (L): C 178.141 178.141 179.151 -1.010 RESID 150 (L): CA 55.824 55.824 56.788 -0.964 RESID 150 (L): CB 41.533 41.533 41.505 0.028 RESID 150 (L): H 7.917 7.917 7.806 0.111 RESID 151 (K): N 120.096 120.096 116.450 3.646 RESID 151 (K): HA 4.181 4.181 4.187 -0.006 RESID 151 (K): C 177.029 177.029 176.789 0.240 RESID 151 (K): CA 57.490 57.490 55.789 1.701 RESID 151 (K): CB 32.921 32.921 32.879 0.042 RESID 151 (K): H 7.466 7.466 8.004 -0.538 RESID 152 (E): N 120.188 120.188 118.405 1.783 RESID 152 (E): HA 4.264 4.264 3.954 0.310 RESID 152 (E): C 177.259 177.259 176.232 1.027 RESID 152 (E): CA 57.070 57.070 57.115 -0.045 RESID 152 (E): CB 30.385 30.385 27.822 2.563 RESID 152 (E): H 7.820 7.820 7.950 -0.130 RESID 153 (G): N 109.046 109.046 108.631 0.415 RESID 153 (G): C 174.204 174.204 174.457 -0.253 RESID 153 (G): CA 45.327 45.327 44.273 1.054 RESID 153 (G): H 8.278 8.278 7.889 0.389 RESID 158 (H): HA 4.606 4.606 4.463 0.143 RESID 158 (H): C 174.423 174.423 174.493 -0.070 RESID 158 (H): CA 56.235 56.235 56.650 -0.415 RESID 158 (H): CB 31.028 31.028 30.246 0.782 N HA C CA CB H RESID 4 (G): ----- ----- 1.047 1.344 ----- ----- RESID 5 (Y): -7.103 -0.099 2.688 2.493 -3.159 0.124 RESID 6 (I): -3.783 -0.011 0.426 -0.026 -1.198 0.020 RESID 7 (V): -4.751 0.365 -0.863 -0.867 0.730 -0.617 RESID 8 (R): -3.713 -0.059 -0.011 -0.502 1.446 -0.358 RESID 9 (I): -3.055 -0.636 0.241 0.091 -0.445 -0.303 RESID 10 (G): -1.202 ----- 0.347 0.183 ----- 0.065 RESID 11 (E): -1.549 -0.043 0.289 0.362 0.655 -0.014 RESID 12 (M): -2.925 0.098 0.289 -0.834 -1.228 0.055 RESID 13 (A): 0.471 -0.141 0.319 0.370 -0.490 -0.055 RESID 14 (P): ----- -0.054 0.269 0.723 1.138 ----- RESID 15 (D): 0.492 0.233 0.384 -1.507 -0.686 0.044 RESID 16 (F): -1.586 -0.063 -0.416 0.807 -1.065 0.344 RESID 17 (T): -0.682 0.175 -1.432 -0.031 1.824 -0.169 RESID 18 (I): 0.422 0.399 -1.763 -0.600 2.801 0.513 RESID 19 (T): -0.887 0.155 -0.193 -0.018 0.255 0.341 RESID 20 (L): -2.084 0.433 1.594 -0.760 -0.488 0.288 RESID 21 (T): -3.730 -0.214 -0.341 -0.571 -0.179 0.055 RESID 22 (D): -0.764 -0.050 0.614 0.038 0.859 -0.370 RESID 23 (G): -0.255 ----- 0.157 -0.241 ----- 0.207 RESID 24 (K): -0.506 0.008 -0.690 1.735 1.454 0.083 RESID 25 (Q): -5.537 0.328 0.751 -0.880 2.215 -0.189 RESID 26 (V): 1.392 -0.166 0.085 1.718 1.217 0.069 RESID 27 (T): 7.607 0.309 1.026 0.526 0.184 0.256 RESID 28 (L): 9.718 -0.335 1.867 2.077 -2.423 0.073 RESID 29 (S): -0.095 -0.185 1.824 -0.130 -1.453 1.145 RESID 30 (S): 3.148 0.036 0.253 1.017 0.216 0.433 RESID 31 (L): 1.071 -0.231 -0.261 -0.049 -1.718 0.527 RESID 32 (R): -1.990 0.294 0.853 0.629 1.458 -0.292 RESID 33 (G): 2.619 ----- -0.422 -0.051 ----- 0.978 RESID 34 (K): -0.098 -0.975 -2.125 1.240 -2.285 0.143 RESID 35 (V): 1.432 -0.168 0.539 0.750 1.698 -0.113 RESID 36 (V): -1.687 0.439 -0.136 -0.579 3.211 0.318 RESID 37 (M): -2.615 0.222 -0.314 -0.735 1.266 -0.287 RESID 38 (L): -2.988 0.071 0.901 -0.949 -0.680 -0.093 RESID 39 (Q): 0.181 0.392 1.077 0.591 -1.725 0.061 RESID 40 (F): -1.027 -0.620 -0.444 1.714 -0.655 -0.423 RESID 41 (T): 0.377 0.691 -1.174 0.154 -0.516 -0.243 RESID 42 (A): 0.861 -0.720 0.682 1.427 -0.703 -0.615 RESID 43 (S): -0.829 -1.391 -0.509 0.009 0.134 0.788 RESID 44 (W): -1.758 -0.430 0.564 -1.563 0.758 -0.816 RESID 45 (C): 3.415 0.156 0.475 -0.376 0.637 -0.137 RESID 46 (G): ----- ----- ----- 0.692 ----- ----- RESID 47 (V): ----- 0.014 ----- 1.500 0.415 ----- RESID 48 (C): ----- -0.711 2.105 4.070 1.864 ----- RESID 49 (R): -3.176 -0.226 0.907 1.595 0.843 0.213 RESID 50 (K): -0.389 -0.086 -0.293 -0.612 -0.159 -0.555 RESID 51 (E): -2.449 -0.091 0.428 -0.900 1.029 0.113 RESID 52 (M): -2.105 -0.553 -1.347 3.083 3.404 -0.416 RESID 53 (P): ----- 0.094 -0.282 -0.551 0.219 ----- RESID 54 (F): -1.309 0.043 -0.303 -1.216 -0.358 -0.442 RESID 55 (I): 1.901 -0.226 0.950 0.500 -0.471 -1.231 RESID 56 (E): 0.186 0.362 -1.294 -0.476 0.339 0.157 RESID 57 (K): -3.318 0.030 -0.801 0.474 1.272 -0.324 RESID 58 (D): -1.731 0.168 -0.732 -0.543 -0.322 0.367 RESID 59 (I): -2.101 0.069 -0.575 0.834 0.962 -0.250 RESID 60 (W): -1.430 0.370 -0.899 -0.209 0.529 0.293 RESID 61 (L): -4.541 -0.233 0.354 -0.815 0.040 0.416 RESID 62 (K): -3.583 0.031 0.646 -1.787 -0.058 -1.700 RESID 63 (H): 1.687 0.341 1.577 -0.350 0.268 -0.495 RESID 64 (K): 2.387 1.369 1.127 -0.083 -1.280 -0.085 RESID 65 (D): -0.536 -0.291 -2.941 0.017 -2.682 -0.029 RESID 66 (N): 4.661 0.385 1.355 -3.007 1.509 -0.107 RESID 67 (A): 10.098 0.077 2.099 1.184 -1.592 0.493 RESID 68 (D): -2.779 -0.050 -0.770 0.269 -1.775 0.657 RESID 69 (F): -1.691 0.357 1.158 0.113 0.275 -0.222 RESID 70 (A): 2.197 -0.385 -2.105 0.716 0.438 -0.278 RESID 71 (L): -2.016 -0.207 -0.246 -0.577 1.469 -1.381 RESID 72 (I): -1.708 -0.353 0.516 0.341 0.132 -0.355 RESID 73 (G): -0.576 ----- -0.378 0.238 ----- 0.544 RESID 74 (I): -1.225 -0.913 -0.074 1.275 -1.655 0.222 RESID 75 (D): 0.842 0.196 -0.917 -1.333 -1.977 -0.281 RESID 76 (R): 3.918 0.326 -0.982 0.316 1.454 0.168 RESID 77 (D): 16.029 -0.323 -1.840 2.467 -0.182 -0.113 RESID 78 (E): -7.893 0.343 -0.706 0.029 3.083 -0.905 RESID 79 (P): ----- 0.125 -0.264 -0.263 0.499 ----- RESID 80 (L): 0.484 -0.121 -0.553 -0.011 1.040 0.448 RESID 81 (E): -2.358 -0.096 1.184 1.202 0.448 0.538 RESID 82 (K): -1.888 0.075 0.284 -0.609 1.489 -0.576 RESID 83 (V): 2.631 -0.223 -0.001 0.970 0.448 -0.134 RESID 84 (L): -1.569 0.043 1.514 -0.130 1.714 0.513 RESID 85 (A): -0.933 0.141 1.014 -0.028 -0.442 -1.020 RESID 86 (F): 3.142 0.853 2.441 -4.428 -0.072 -0.110 RESID 87 (A): 2.321 -0.325 0.145 0.090 -0.752 -0.105 RESID 88 (K): 0.067 -0.040 2.425 1.018 0.774 -0.107 RESID 89 (S): -1.565 -0.168 1.543 0.753 -0.526 0.779 RESID 90 (T): -2.066 0.016 1.073 1.293 1.980 0.300 RESID 91 (G): 1.005 ----- 0.375 0.518 ----- 0.164 RESID 92 (V): -9.828 0.346 2.132 -2.593 0.835 -0.204 RESID 93 (T): -5.949 0.172 0.975 -0.499 0.172 1.740 RESID 94 (Y): 0.007 -0.307 -2.016 -0.612 -1.935 -0.679 RESID 95 (P): ----- -0.164 -0.502 0.892 0.776 ----- RESID 96 (L): -1.526 0.054 -0.555 -0.854 0.913 -0.203 RESID 97 (G): -0.809 ----- -0.860 0.364 ----- 0.014 RESID 98 (L): -0.844 0.124 1.478 0.602 0.400 -0.214 RESID 99 (D): -4.347 0.241 0.724 0.598 0.028 0.037 RESID 100 (P): ----- 0.170 2.392 0.182 0.470 ----- RESID 101 (G): 2.903 ----- -0.387 1.444 ----- 0.828 RESID 102 (A): -4.649 0.169 -1.231 -0.025 1.016 0.118 RESID 103 (D): -0.950 -0.094 1.267 0.746 -0.013 -1.825 RESID 104 (I): 6.314 -0.039 1.832 1.611 -1.239 3.422 RESID 105 (F): 5.092 -0.146 1.411 1.617 -0.908 0.389 RESID 106 (A): -4.352 0.376 0.961 -1.010 0.439 0.854 RESID 107 (K): 0.688 0.120 -0.935 -0.050 0.471 0.476 RESID 108 (Y): -0.613 -0.149 1.909 -0.066 -0.302 0.354 RESID 109 (A): 8.134 0.229 -0.089 -0.206 0.941 0.494 RESID 110 (L): -2.879 -0.109 0.491 -0.076 -0.291 -0.525 RESID 111 (R): -2.264 -0.447 -0.186 0.841 0.202 -0.342 RESID 112 (D): -3.187 0.023 -0.289 -2.134 0.033 -0.379 RESID 113 (A): -0.249 -0.005 1.009 0.523 3.017 0.377 RESID 114 (G): ----- ----- ----- 0.778 ----- ----- RESID 115 (I): -0.050 0.069 ----- -0.729 1.252 -0.117 RESID 116 (T): -8.401 -0.506 ----- -0.397 0.126 -0.746 RESID 117 (R): 4.494 0.263 -0.745 1.292 -2.844 -0.201 RESID 118 (N): -5.668 0.668 -0.242 -0.788 1.586 -1.142 RESID 119 (V): -4.101 -0.022 -0.198 -0.774 1.781 -0.039 RESID 120 (L): -1.987 0.261 -0.200 -0.100 1.290 -0.016 RESID 121 (I): 4.652 -0.177 -1.289 0.682 1.283 0.430 RESID 122 (D): -2.332 -0.251 0.946 -0.440 -0.907 0.136 RESID 123 (R): -2.098 -0.246 2.713 1.151 1.890 -0.742 RESID 124 (E): -1.770 -0.033 -0.304 -0.834 -1.331 0.344 RESID 125 (G): -1.938 ----- 1.149 0.262 ----- -0.189 RESID 126 (K): 1.264 -0.654 0.477 0.987 -1.526 -0.522 RESID 127 (I): -3.936 -0.195 0.894 0.567 1.442 -0.408 RESID 128 (V): -1.440 0.450 0.509 -0.710 1.414 0.779 RESID 129 (K): 0.576 -0.222 -1.371 2.449 2.869 -0.035 RESID 130 (L): -3.270 0.303 0.461 -0.617 2.607 -0.631 RESID 131 (T): -8.065 0.425 2.085 -0.670 0.104 0.221 RESID 132 (R): ----- 0.465 ----- 0.426 3.779 ----- RESID 133 (L): -0.652 0.351 ----- -0.027 0.690 -0.075 RESID 134 (Y): 1.942 0.505 ----- -0.100 1.534 -0.398 RESID 135 (N): ----- -0.172 ----- -0.432 0.748 ----- RESID 136 (E): ----- 0.471 0.503 0.788 0.047 ----- RESID 137 (E): 2.294 0.092 0.606 0.638 0.405 0.146 RESID 138 (E): 1.308 0.081 1.261 0.158 0.799 -0.131 RESID 139 (F): 1.732 0.095 0.389 1.097 0.668 0.179 RESID 140 (A): -1.478 0.234 1.707 -0.306 -0.190 0.099 RESID 141 (S): -1.300 0.155 0.282 -0.024 -0.427 0.019 RESID 142 (L): 3.015 -0.094 -1.115 0.794 0.319 -0.267 RESID 143 (V): 0.349 -0.272 0.382 0.204 2.133 -0.304 RESID 144 (Q): -0.665 0.123 0.019 0.180 4.617 0.205 RESID 145 (Q): 0.173 -0.017 -0.057 0.353 -1.013 -0.207 RESID 146 (I): -0.613 -0.188 -0.601 1.514 0.681 -0.366 RESID 147 (N): -1.556 -0.067 1.336 0.141 0.202 -0.355 RESID 148 (E): -0.963 -0.029 2.037 1.038 0.447 0.273 RESID 149 (M): 1.516 -0.198 1.372 1.781 2.903 0.696 RESID 150 (L): 0.426 0.111 -1.010 -0.964 0.028 0.111 RESID 151 (K): 3.646 -0.006 0.240 1.701 0.042 -0.538 RESID 152 (E): 1.783 0.310 1.027 -0.045 2.563 -0.130 RESID 153 (G): 0.415 ----- -0.253 1.054 ----- 0.389 RESID 158 (H): ----- 0.143 -0.070 -0.415 0.782 ----- DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 137 Average Difference: 0.492 +/- 3.495 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 164 Average Difference: -0.013 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 142 Average Difference: -0.267 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 152 Average Difference: -0.217 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 140 Average Difference: -0.370 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 137 Average Difference: 0.013 +/- 0.589 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.676 -0.746 RESID 3 (L): CA 58.669 58.669 54.680 3.989 RESID 3 (L): CB 42.010 42.010 42.707 -0.697 RESID 4 (G): C 173.604 173.604 172.803 0.801 RESID 4 (G): CA 46.072 46.072 44.880 1.192 RESID 5 (Y): N 116.195 116.195 120.243 -4.048 RESID 5 (Y): HA 4.769 4.769 4.709 0.060 RESID 5 (Y): C 177.898 177.898 176.857 1.041 RESID 5 (Y): CA 60.102 60.102 58.114 1.988 RESID 5 (Y): CB 39.615 39.615 39.491 0.124 RESID 5 (Y): H 7.849 7.849 8.323 -0.474 RESID 6 (I): N 115.338 115.338 120.496 -5.158 RESID 6 (I): HA 4.514 4.514 4.393 0.121 RESID 6 (I): C 175.977 175.977 175.662 0.315 RESID 6 (I): CA 61.623 61.623 61.859 -0.236 RESID 6 (I): CB 38.270 38.270 38.662 -0.392 RESID 6 (I): H 8.687 8.687 8.334 0.353 RESID 7 (V): N 113.122 113.122 117.234 -4.112 RESID 7 (V): HA 4.730 4.730 4.292 0.438 RESID 7 (V): C 174.331 174.331 175.514 -1.183 RESID 7 (V): CA 58.867 58.867 60.450 -1.583 RESID 7 (V): CB 34.475 34.475 33.567 0.908 RESID 7 (V): H 6.845 6.845 7.422 -0.577 RESID 8 (R): N 117.597 117.597 123.253 -5.656 RESID 8 (R): HA 4.539 4.539 4.578 -0.039 RESID 8 (R): C 175.618 175.618 176.060 -0.442 RESID 8 (R): CA 53.717 53.717 54.062 -0.345 RESID 8 (R): CB 34.126 34.126 31.927 2.199 RESID 8 (R): H 7.978 7.978 7.983 -0.005 RESID 9 (I): N 118.377 118.377 120.946 -2.569 RESID 9 (I): HA 3.465 3.465 3.906 -0.441 RESID 9 (I): C 177.771 177.771 177.362 0.409 RESID 9 (I): CA 62.350 62.350 62.481 -0.131 RESID 9 (I): CB 37.049 37.049 37.447 -0.398 RESID 9 (I): H 8.085 8.085 8.435 -0.350 RESID 10 (G): N 115.204 115.204 116.375 -1.171 RESID 10 (G): C 174.235 174.235 173.855 0.380 RESID 10 (G): CA 44.763 44.763 44.603 0.160 RESID 10 (G): H 9.149 9.149 9.082 0.067 RESID 11 (E): N 119.157 119.157 121.008 -1.851 RESID 11 (E): HA 4.392 4.392 4.376 0.016 RESID 11 (E): C 176.729 176.729 176.276 0.453 RESID 11 (E): CA 55.108 55.108 55.707 -0.599 RESID 11 (E): CB 31.473 31.473 30.896 0.577 RESID 11 (E): H 7.631 7.631 7.636 -0.005 RESID 12 (M): N 119.646 119.646 123.648 -4.002 RESID 12 (M): HA 4.593 4.593 4.650 -0.057 RESID 12 (M): C 177.162 177.162 176.212 0.950 RESID 12 (M): CA 54.475 54.475 55.488 -1.013 RESID 12 (M): CB 30.749 30.749 32.798 -2.049 RESID 12 (M): H 8.566 8.566 8.507 0.059 RESID 13 (A): N 129.735 129.735 129.063 0.672 RESID 13 (A): HA 4.293 4.293 4.405 -0.112 RESID 13 (A): C 175.992 175.992 176.056 -0.064 RESID 13 (A): CA 50.676 50.676 50.391 0.285 RESID 13 (A): CB 18.125 18.125 18.664 -0.539 RESID 13 (A): H 8.626 8.626 8.613 0.013 RESID 14 (P): HA 4.253 4.253 4.278 -0.025 RESID 14 (P): C 176.066 176.066 175.711 0.355 RESID 14 (P): CA 63.478 63.478 62.922 0.556 RESID 14 (P): CB 32.987 32.987 31.618 1.369 RESID 15 (D): N 123.075 123.075 120.914 2.161 RESID 15 (D): HA 4.700 4.700 4.469 0.231 RESID 15 (D): C 176.067 176.067 175.482 0.585 RESID 15 (D): CA 53.628 53.628 54.953 -1.325 RESID 15 (D): CB 41.613 41.613 41.927 -0.314 RESID 15 (D): H 8.373 8.373 8.236 0.137 RESID 16 (F): N 114.256 114.256 117.883 -3.627 RESID 16 (F): HA 4.869 4.869 4.964 -0.095 RESID 16 (F): C 173.028 173.028 173.480 -0.452 RESID 16 (F): CA 56.721 56.721 55.679 1.042 RESID 16 (F): CB 40.560 40.560 42.344 -1.784 RESID 16 (F): H 7.950 7.950 7.563 0.387 RESID 17 (T): N 116.459 116.459 117.218 -0.759 RESID 17 (T): HA 5.244 5.244 5.543 -0.299 RESID 17 (T): C 172.722 172.722 173.782 -1.060 RESID 17 (T): CA 62.061 62.061 61.977 0.084 RESID 17 (T): CB 70.882 70.882 69.735 1.147 RESID 17 (T): H 8.596 8.596 8.544 0.052 RESID 18 (I): N 128.165 128.165 127.680 0.485 RESID 18 (I): HA 4.995 4.995 4.619 0.376 RESID 18 (I): C 172.309 172.309 173.925 -1.616 RESID 18 (I): CA 59.123 59.123 59.209 -0.086 RESID 18 (I): CB 43.984 43.984 42.153 1.831 RESID 18 (I): H 9.574 9.574 9.062 0.512 RESID 19 (T): N 124.473 124.473 124.158 0.315 RESID 19 (T): HA 4.821 4.821 4.767 0.054 RESID 19 (T): C 174.104 174.104 174.560 -0.456 RESID 19 (T): CA 62.316 62.316 63.049 -0.733 RESID 19 (T): CB 69.287 69.287 68.857 0.430 RESID 19 (T): H 9.081 9.081 8.803 0.278 RESID 20 (L): N 125.167 125.167 126.564 -1.397 RESID 20 (L): HA 5.082 5.082 4.878 0.204 RESID 20 (L): C 181.023 181.023 179.408 1.615 RESID 20 (L): CA 54.191 54.191 54.492 -0.301 RESID 20 (L): CB 42.219 42.219 42.736 -0.517 RESID 20 (L): H 9.227 9.227 8.917 0.310 RESID 21 (T): N 109.887 109.887 113.892 -4.005 RESID 21 (T): HA 3.831 3.831 4.032 -0.201 RESID 21 (T): C 174.716 174.716 175.042 -0.326 RESID 21 (T): CA 64.992 64.992 65.633 -0.641 RESID 21 (T): CB 68.529 68.529 68.693 -0.164 RESID 21 (T): H 8.603 8.603 8.629 -0.026 RESID 22 (D): N 117.311 117.311 117.696 -0.385 RESID 22 (D): HA 4.594 4.594 4.632 -0.038 RESID 22 (D): C 177.771 177.771 176.652 1.119 RESID 22 (D): CA 53.173 53.173 53.099 0.074 RESID 22 (D): CB 40.449 40.449 39.351 1.098 RESID 22 (D): H 7.530 7.530 7.906 -0.376 RESID 23 (G): N 108.847 108.847 109.188 -0.341 RESID 23 (G): C 174.806 174.806 173.945 0.861 RESID 23 (G): CA 45.028 45.028 45.552 -0.524 RESID 23 (G): H 8.203 8.203 7.939 0.264 RESID 24 (K): N 122.092 122.092 120.574 1.518 RESID 24 (K): HA 4.267 4.267 4.525 -0.258 RESID 24 (K): C 175.350 175.350 175.868 -0.518 RESID 24 (K): CA 57.060 57.060 54.165 2.895 RESID 24 (K): CB 33.271 33.271 33.166 0.105 RESID 24 (K): H 7.881 7.881 8.001 -0.120 RESID 25 (Q): N 119.585 119.585 124.769 -5.184 RESID 25 (Q): HA 5.561 5.561 4.817 0.744 RESID 25 (Q): C 176.631 176.631 175.933 0.698 RESID 25 (Q): CA 54.572 54.572 55.211 -0.639 RESID 25 (Q): CB 31.621 31.621 28.584 3.037 RESID 25 (Q): H 8.365 8.365 8.747 -0.382 RESID 26 (V): N 123.115 123.115 121.101 2.014 RESID 26 (V): HA 4.466 4.466 4.667 -0.201 RESID 26 (V): C 174.390 174.390 174.475 -0.085 RESID 26 (V): CA 61.142 61.142 59.778 1.364 RESID 26 (V): CB 35.962 35.962 34.202 1.760 RESID 26 (V): H 9.069 9.069 8.813 0.256 RESID 27 (T): N 122.509 122.509 119.485 3.024 RESID 27 (T): HA 5.437 5.437 5.180 0.257 RESID 27 (T): C 176.330 176.330 175.312 1.018 RESID 27 (T): CA 60.068 60.068 59.840 0.228 RESID 27 (T): CB 70.655 70.655 71.615 -0.960 RESID 27 (T): H 8.256 8.256 8.194 0.062 RESID 28 (L): N 131.816 131.816 124.164 7.652 RESID 28 (L): HA 3.607 3.607 3.697 -0.090 RESID 28 (L): C 180.093 180.093 178.290 1.803 RESID 28 (L): CA 59.264 59.264 57.860 1.404 RESID 28 (L): CB 39.396 39.396 41.574 -2.178 RESID 28 (L): H 8.311 8.311 8.335 -0.024 RESID 29 (S): N 114.727 114.727 113.857 0.870 RESID 29 (S): HA 4.003 4.003 4.148 -0.145 RESID 29 (S): C 177.762 177.762 177.151 0.611 RESID 29 (S): CA 60.896 60.896 61.280 -0.384 RESID 29 (S): CB 61.091 61.091 62.482 -1.391 RESID 29 (S): H 9.491 9.491 8.234 1.257 RESID 30 (S): N 119.100 119.100 117.593 1.507 RESID 30 (S): HA 4.476 4.476 4.297 0.179 RESID 30 (S): C 175.104 175.104 175.242 -0.138 RESID 30 (S): CA 60.661 60.661 60.788 -0.127 RESID 30 (S): CB 63.174 63.174 63.337 -0.163 RESID 30 (S): H 7.878 7.878 7.734 0.144 RESID 31 (L): N 121.415 121.415 120.255 1.160 RESID 31 (L): HA 4.258 4.258 4.365 -0.107 RESID 31 (L): C 175.710 175.710 176.392 -0.682 RESID 31 (L): CA 53.804 53.804 54.010 -0.206 RESID 31 (L): CB 41.285 41.285 42.071 -0.786 RESID 31 (L): H 8.026 8.026 7.464 0.562 RESID 32 (R): N 119.061 119.061 119.159 -0.098 RESID 32 (R): HA 4.411 4.411 4.062 0.349 RESID 32 (R): C 177.585 177.585 177.301 0.284 RESID 32 (R): CA 57.590 57.590 56.894 0.696 RESID 32 (R): CB 29.497 29.497 29.933 -0.436 RESID 32 (R): H 6.788 6.788 7.481 -0.694 RESID 33 (G): N 114.033 114.033 111.830 2.203 RESID 33 (G): C 173.456 173.456 174.215 -0.759 RESID 33 (G): CA 44.684 44.684 45.426 -0.742 RESID 33 (G): H 9.120 9.120 8.453 0.667 RESID 34 (K): N 120.270 120.270 120.508 -0.238 RESID 34 (K): HA 4.606 4.606 5.408 -0.802 RESID 34 (K): C 175.350 175.350 176.200 -0.850 RESID 34 (K): CA 54.786 54.786 53.682 1.104 RESID 34 (K): CB 34.125 34.125 35.201 -1.076 RESID 34 (K): H 8.146 8.146 7.366 0.780 RESID 35 (V): N 122.059 122.059 123.153 -1.094 RESID 35 (V): HA 4.020 4.020 4.413 -0.393 RESID 35 (V): C 174.699 174.699 174.439 0.260 RESID 35 (V): CA 63.108 63.108 61.577 1.531 RESID 35 (V): CB 33.022 33.022 32.716 0.306 RESID 35 (V): H 8.757 8.757 8.573 0.184 RESID 36 (V): N 125.815 125.815 129.849 -4.034 RESID 36 (V): HA 4.856 4.856 4.694 0.162 RESID 36 (V): C 174.622 174.622 174.224 0.398 RESID 36 (V): CA 60.078 60.078 60.199 -0.121 RESID 36 (V): CB 35.605 35.605 33.654 1.950 RESID 36 (V): H 8.485 8.485 8.921 -0.436 RESID 37 (M): N 126.478 126.478 127.638 -1.160 RESID 37 (M): HA 5.383 5.383 5.100 0.283 RESID 37 (M): C 173.473 173.473 173.590 -0.117 RESID 37 (M): CA 53.661 53.661 54.068 -0.407 RESID 37 (M): CB 35.948 35.948 35.486 0.462 RESID 37 (M): H 8.694 8.694 8.944 -0.250 RESID 38 (L): N 124.275 124.275 128.007 -3.732 RESID 38 (L): HA 5.100 5.100 5.160 -0.060 RESID 38 (L): C 175.828 175.828 175.353 0.475 RESID 38 (L): CA 52.144 52.144 51.973 0.171 RESID 38 (L): CB 42.898 42.898 41.783 1.115 RESID 38 (L): H 9.181 9.181 9.251 -0.070 RESID 39 (Q): N 124.390 124.390 122.544 1.846 RESID 39 (Q): HA 5.369 5.369 5.034 0.335 RESID 39 (Q): C 175.696 175.696 174.818 0.878 RESID 39 (Q): CA 54.025 54.025 53.398 0.627 RESID 39 (Q): CB 28.735 28.735 30.405 -1.670 RESID 39 (Q): H 8.325 8.325 8.278 0.047 RESID 40 (F): N 128.800 128.800 126.486 2.314 RESID 40 (F): HA 5.182 5.182 5.618 -0.436 RESID 40 (F): C 175.432 175.432 175.840 -0.408 RESID 40 (F): CA 59.370 59.370 57.367 2.003 RESID 40 (F): CB 39.256 39.256 39.830 -0.573 RESID 40 (F): H 8.899 8.899 9.395 -0.496 RESID 41 (T): N 117.616 117.616 118.248 -0.632 RESID 41 (T): HA 5.274 5.274 4.823 0.451 RESID 41 (T): C 170.795 170.795 172.309 -1.514 RESID 41 (T): CA 59.448 59.448 58.937 0.511 RESID 41 (T): CB 70.892 70.892 71.673 -0.781 RESID 41 (T): H 8.589 8.589 9.098 -0.509 RESID 42 (A): N 122.005 122.005 122.201 -0.196 RESID 42 (A): HA 4.162 4.162 4.509 -0.347 RESID 42 (A): C 177.618 177.618 176.807 0.811 RESID 42 (A): CA 52.454 52.454 50.795 1.659 RESID 42 (A): CB 20.704 20.704 20.335 0.369 RESID 42 (A): H 7.201 7.201 7.556 -0.355 RESID 43 (S): N 117.426 117.426 118.501 -1.075 RESID 43 (S): HA 1.542 1.542 2.585 -1.043 RESID 43 (S): C 174.845 174.845 174.112 0.733 RESID 43 (S): CA 60.202 60.202 60.356 -0.154 RESID 43 (S): CB 63.040 63.040 63.262 -0.222 RESID 43 (S): H 9.472 9.472 8.200 1.272 RESID 44 (W): N 116.512 116.512 115.850 0.662 RESID 44 (W): HA 4.495 4.495 4.695 -0.200 RESID 44 (W): C 176.297 176.297 174.885 1.412 RESID 44 (W): CA 53.405 53.405 54.444 -1.039 RESID 44 (W): CB 29.450 29.450 28.030 1.420 RESID 44 (W): H 6.345 6.345 6.607 -0.262 RESID 45 (C): N 125.015 125.015 122.268 2.747 RESID 45 (C): HA 4.501 4.501 4.641 -0.140 RESID 45 (C): C 176.409 176.409 175.783 0.626 RESID 45 (C): CA 58.904 58.904 57.650 1.254 RESID 45 (C): CB 28.203 28.203 28.970 -0.767 RESID 45 (C): H 6.982 6.982 7.507 -0.525 RESID 46 (G): CA 47.225 47.225 46.256 0.969 RESID 47 (V): HA 3.804 3.804 4.041 -0.237 RESID 47 (V): CA 66.661 66.661 64.775 1.886 RESID 47 (V): CB 31.506 31.506 31.550 -0.045 RESID 48 (C): HA 3.875 3.875 4.184 -0.309 RESID 48 (C): C 177.961 177.961 176.424 1.537 RESID 48 (C): CA 65.053 65.053 62.821 2.232 RESID 48 (C): CB 28.741 28.741 26.841 1.899 RESID 49 (R): N 115.039 115.039 116.925 -1.886 RESID 49 (R): HA 3.898 3.898 4.036 -0.138 RESID 49 (R): C 177.871 177.871 176.799 1.072 RESID 49 (R): CA 59.837 59.837 58.208 1.629 RESID 49 (R): CB 30.585 30.585 29.450 1.135 RESID 49 (R): H 7.658 7.658 8.097 -0.439 RESID 50 (K): N 117.909 117.909 118.089 -0.180 RESID 50 (K): HA 4.098 4.098 4.322 -0.224 RESID 50 (K): C 177.723 177.723 177.572 0.151 RESID 50 (K): CA 58.198 58.198 57.792 0.406 RESID 50 (K): CB 32.803 32.803 33.109 -0.306 RESID 50 (K): H 7.385 7.385 7.701 -0.316 RESID 51 (E): N 117.196 117.196 121.120 -3.924 RESID 51 (E): HA 3.453 3.453 3.848 -0.395 RESID 51 (E): C 179.194 179.194 178.899 0.295 RESID 51 (E): CA 57.754 57.754 59.685 -1.931 RESID 51 (E): CB 29.825 29.825 29.815 0.010 RESID 51 (E): H 7.764 7.764 7.710 0.054 RESID 52 (M): N 118.785 118.785 117.800 0.985 RESID 52 (M): HA 3.979 3.979 4.522 -0.543 RESID 52 (M): C 174.346 174.346 175.861 -1.515 RESID 52 (M): CA 62.384 62.384 61.738 0.646 RESID 52 (M): CB 32.805 32.805 30.833 1.972 RESID 52 (M): H 8.100 8.100 8.405 -0.305 RESID 53 (P): HA 4.299 4.299 4.476 -0.177 RESID 53 (P): C 179.242 179.242 179.622 -0.380 RESID 53 (P): CA 65.708 65.708 66.091 -0.383 RESID 53 (P): CB 31.570 31.570 31.316 0.254 RESID 54 (F): N 116.067 116.067 116.939 -0.872 RESID 54 (F): HA 4.372 4.372 4.147 0.225 RESID 54 (F): C 178.283 178.283 177.972 0.311 RESID 54 (F): CA 61.249 61.249 62.720 -1.471 RESID 54 (F): CB 38.366 38.366 38.316 0.050 RESID 54 (F): H 7.251 7.251 7.685 -0.434 RESID 55 (I): N 122.051 122.051 120.505 1.546 RESID 55 (I): HA 3.746 3.746 3.957 -0.211 RESID 55 (I): C 179.005 179.005 178.132 0.873 RESID 55 (I): CA 66.678 66.678 66.197 0.481 RESID 55 (I): CB 37.449 37.449 37.877 -0.428 RESID 55 (I): H 7.935 7.935 8.923 -0.988 RESID 56 (E): N 120.941 120.941 118.691 2.250 RESID 56 (E): HA 4.578 4.578 4.194 0.384 RESID 56 (E): C 177.034 177.034 178.781 -1.747 RESID 56 (E): CA 59.607 59.607 59.709 -0.102 RESID 56 (E): CB 29.640 29.640 29.287 0.353 RESID 56 (E): H 8.657 8.657 8.717 -0.060 RESID 57 (K): N 114.712 114.712 120.299 -5.587 RESID 57 (K): HA 4.165 4.165 3.989 0.176 RESID 57 (K): C 177.831 177.831 178.540 -0.709 RESID 57 (K): CA 59.905 59.905 60.157 -0.253 RESID 57 (K): CB 33.873 33.873 32.473 1.400 RESID 57 (K): H 7.719 7.719 8.084 -0.365 RESID 58 (D): N 114.953 114.953 116.880 -1.927 RESID 58 (D): HA 4.843 4.843 4.782 0.061 RESID 58 (D): C 176.515 176.515 178.892 -2.377 RESID 58 (D): CA 56.125 56.125 56.196 -0.071 RESID 58 (D): CB 42.087 42.087 42.180 -0.093 RESID 58 (D): H 8.783 8.783 8.221 0.562 RESID 59 (I): N 115.807 115.807 120.769 -4.962 RESID 59 (I): HA 4.268 4.268 4.229 0.039 RESID 59 (I): C 176.369 176.369 176.795 -0.426 RESID 59 (I): CA 63.757 63.757 63.573 0.184 RESID 59 (I): CB 40.396 40.396 39.235 1.161 RESID 59 (I): H 7.455 7.455 8.463 -1.008 RESID 60 (W): N 120.937 120.937 121.980 -1.043 RESID 60 (W): HA 4.727 4.727 4.381 0.346 RESID 60 (W): C 177.428 177.428 178.241 -0.813 RESID 60 (W): CA 60.644 60.644 60.687 -0.043 RESID 60 (W): CB 30.907 30.907 30.676 0.231 RESID 60 (W): H 9.012 9.012 7.808 1.204 RESID 61 (L): N 113.624 113.624 117.818 -4.194 RESID 61 (L): HA 3.572 3.572 3.753 -0.181 RESID 61 (L): C 179.473 179.473 178.796 0.677 RESID 61 (L): CA 57.569 57.569 58.211 -0.642 RESID 61 (L): CB 41.040 41.040 41.042 -0.002 RESID 61 (L): H 9.210 9.210 8.778 0.432 RESID 62 (K): N 112.991 112.991 115.272 -2.281 RESID 62 (K): HA 3.889 3.889 3.973 -0.084 RESID 62 (K): C 178.111 178.111 176.984 1.127 RESID 62 (K): CA 56.667 56.667 57.305 -0.638 RESID 62 (K): CB 31.651 31.651 32.027 -0.376 RESID 62 (K): H 6.216 6.216 7.462 -1.246 RESID 63 (H): N 114.656 114.656 114.980 -0.324 RESID 63 (H): HA 4.943 4.943 4.527 0.416 RESID 63 (H): C 177.057 177.057 174.156 2.901 RESID 63 (H): CA 56.133 56.133 54.223 1.910 RESID 63 (H): CB 33.235 33.235 30.060 3.175 RESID 63 (H): H 7.067 7.067 7.391 -0.324 RESID 64 (K): N 119.155 119.155 121.749 -2.594 RESID 64 (K): HA 3.513 3.513 2.919 0.594 RESID 64 (K): C 177.074 177.074 176.857 0.217 RESID 64 (K): CA 59.166 59.166 57.521 1.645 RESID 64 (K): CB 28.740 28.740 31.271 -2.531 RESID 64 (K): H 8.114 8.114 7.533 0.581 RESID 65 (D): N 117.882 117.882 123.989 -6.107 RESID 65 (D): HA 4.714 4.714 4.421 0.293 RESID 65 (D): C 175.195 175.195 176.698 -1.503 RESID 65 (D): CA 54.204 54.204 57.359 -3.155 RESID 65 (D): CB 40.564 40.564 40.204 0.360 RESID 65 (D): H 7.963 7.963 8.529 -0.566 RESID 66 (N): N 122.091 122.091 117.931 4.160 RESID 66 (N): HA 4.659 4.659 4.221 0.438 RESID 66 (N): C 176.046 176.046 175.493 0.553 RESID 66 (N): CA 52.799 52.799 54.366 -1.567 RESID 66 (N): CB 39.054 39.054 38.319 0.735 RESID 66 (N): H 8.184 8.184 8.484 -0.300 RESID 67 (A): N 128.893 128.893 116.780 12.113 RESID 67 (A): HA 4.295 4.295 3.996 0.299 RESID 67 (A): C 177.886 177.886 176.954 0.932 RESID 67 (A): CA 54.049 54.049 53.662 0.387 RESID 67 (A): CB 18.549 18.549 18.132 0.417 RESID 67 (A): H 8.806 8.806 8.565 0.241 RESID 68 (D): N 116.612 116.612 116.009 0.603 RESID 68 (D): HA 4.823 4.823 4.923 -0.100 RESID 68 (D): C 173.310 173.310 173.882 -0.572 RESID 68 (D): CA 54.202 54.202 54.265 -0.063 RESID 68 (D): CB 40.892 40.892 43.057 -2.165 RESID 68 (D): H 8.759 8.759 8.095 0.664 RESID 69 (F): N 119.640 119.640 122.329 -2.689 RESID 69 (F): HA 5.741 5.741 5.507 0.234 RESID 69 (F): C 173.860 173.860 172.590 1.270 RESID 69 (F): CA 56.192 56.192 55.926 0.266 RESID 69 (F): CB 43.496 43.496 42.428 1.068 RESID 69 (F): H 7.912 7.912 8.529 -0.617 RESID 70 (A): N 130.226 130.226 131.477 -1.251 RESID 70 (A): HA 4.321 4.321 4.730 -0.409 RESID 70 (A): C 171.945 171.945 174.484 -2.539 RESID 70 (A): CA 51.573 51.573 50.114 1.459 RESID 70 (A): CB 23.273 23.273 20.881 2.392 RESID 70 (A): H 8.298 8.298 8.796 -0.498 RESID 71 (L): N 122.090 122.090 126.562 -4.472 RESID 71 (L): HA 5.120 5.120 4.890 0.230 RESID 71 (L): C 174.836 174.836 175.382 -0.546 RESID 71 (L): CA 53.348 53.348 53.719 -0.371 RESID 71 (L): CB 46.617 46.617 43.810 2.807 RESID 71 (L): H 7.217 7.217 8.550 -1.333 RESID 72 (I): N 123.189 123.189 125.482 -2.293 RESID 72 (I): HA 4.336 4.336 4.622 -0.286 RESID 72 (I): C 175.377 175.377 174.748 0.629 RESID 72 (I): CA 60.236 60.236 58.895 1.341 RESID 72 (I): CB 42.355 42.355 41.020 1.335 RESID 72 (I): H 8.211 8.211 8.908 -0.697 RESID 73 (G): N 114.189 114.189 114.552 -0.363 RESID 73 (G): C 172.626 172.626 172.426 0.200 RESID 73 (G): CA 44.213 44.213 43.669 0.545 RESID 73 (G): H 9.202 9.202 8.648 0.554 RESID 74 (I): N 126.577 126.577 125.958 0.619 RESID 74 (I): HA 3.873 3.873 5.028 -1.155 RESID 74 (I): C 174.792 174.792 174.582 0.210 RESID 74 (I): CA 61.660 61.660 60.065 1.595 RESID 74 (I): CB 37.394 37.394 40.865 -3.471 RESID 74 (I): H 9.279 9.279 9.169 0.110 RESID 75 (D): N 129.040 129.040 127.666 1.374 RESID 75 (D): HA 5.213 5.213 5.132 0.081 RESID 75 (D): C 175.696 175.696 176.829 -1.133 RESID 75 (D): CA 52.425 52.425 53.387 -0.962 RESID 75 (D): CB 41.673 41.673 43.680 -2.007 RESID 75 (D): H 8.592 8.592 8.614 -0.022 RESID 76 (R): N 128.762 128.762 124.824 3.938 RESID 76 (R): HA 4.346 4.346 3.913 0.433 RESID 76 (R): C 174.562 174.562 175.520 -0.958 RESID 76 (R): CA 58.885 58.885 58.678 0.207 RESID 76 (R): CB 32.732 32.732 30.804 1.928 RESID 76 (R): H 8.842 8.842 8.174 0.668 RESID 77 (D): N 128.451 128.451 111.195 17.256 RESID 77 (D): HA 4.473 4.473 4.943 -0.470 RESID 77 (D): C 173.969 173.969 176.617 -2.648 RESID 77 (D): CA 56.139 56.139 54.134 2.005 RESID 77 (D): CB 42.541 42.541 42.778 -0.237 RESID 77 (D): H 8.256 8.256 8.603 -0.347 RESID 78 (E): N 114.796 114.796 122.376 -7.580 RESID 78 (E): HA 5.060 5.060 4.593 0.467 RESID 78 (E): C 174.225 174.225 175.165 -0.940 RESID 78 (E): CA 54.220 54.220 55.345 -1.125 RESID 78 (E): CB 32.842 32.842 29.807 3.035 RESID 78 (E): H 8.010 8.010 8.627 -0.617 RESID 79 (P): HA 4.579 4.579 4.416 0.163 RESID 79 (P): C 177.508 177.508 177.813 -0.305 RESID 79 (P): CA 62.067 62.067 62.493 -0.426 RESID 79 (P): CB 33.096 33.096 32.536 0.560 RESID 80 (L): N 122.209 122.209 121.418 0.791 RESID 80 (L): HA 3.927 3.927 4.040 -0.113 RESID 80 (L): C 177.847 177.847 178.405 -0.558 RESID 80 (L): CA 59.188 59.188 59.156 0.032 RESID 80 (L): CB 42.001 42.001 40.900 1.101 RESID 80 (L): H 8.943 8.943 8.476 0.467 RESID 81 (E): N 115.361 115.361 117.253 -1.892 RESID 81 (E): HA 3.999 3.999 4.085 -0.086 RESID 81 (E): C 180.044 180.044 178.865 1.179 RESID 81 (E): CA 60.552 60.552 59.137 1.415 RESID 81 (E): CB 28.723 28.723 28.233 0.490 RESID 81 (E): H 9.534 9.534 8.900 0.634 RESID 82 (K): N 118.582 118.582 119.492 -0.910 RESID 82 (K): HA 4.183 4.183 4.119 0.064 RESID 82 (K): C 179.226 179.226 178.563 0.663 RESID 82 (K): CA 58.248 58.248 58.511 -0.263 RESID 82 (K): CB 32.912 32.912 31.719 1.193 RESID 82 (K): H 7.332 7.332 7.418 -0.086 RESID 83 (V): N 122.971 122.971 120.734 2.237 RESID 83 (V): HA 3.554 3.554 3.765 -0.211 RESID 83 (V): C 178.331 178.331 178.636 -0.305 RESID 83 (V): CA 67.063 67.063 66.265 0.798 RESID 83 (V): CB 31.497 31.497 30.922 0.575 RESID 83 (V): H 7.743 7.743 7.862 -0.119 RESID 84 (L): N 119.209 119.209 118.443 0.766 RESID 84 (L): HA 4.030 4.030 4.128 -0.098 RESID 84 (L): C 180.647 180.647 178.986 1.661 RESID 84 (L): CA 57.975 57.975 57.301 0.674 RESID 84 (L): CB 42.010 42.010 40.034 1.976 RESID 84 (L): H 8.706 8.706 8.059 0.647 RESID 85 (A): N 120.801 120.801 122.840 -2.039 RESID 85 (A): HA 4.198 4.198 4.229 -0.031 RESID 85 (A): C 180.253 180.253 179.548 0.705 RESID 85 (A): CA 54.947 54.947 54.706 0.241 RESID 85 (A): CB 17.973 17.973 18.424 -0.451 RESID 85 (A): H 7.440 7.440 7.377 0.063 RESID 86 (F): N 123.035 123.035 120.162 2.873 RESID 86 (F): HA 4.905 4.905 4.069 0.836 RESID 86 (F): C 179.015 179.015 176.755 2.260 RESID 86 (F): CA 56.648 56.648 61.300 -4.652 RESID 86 (F): CB 39.249 39.249 39.402 -0.153 RESID 86 (F): H 8.040 8.040 8.747 -0.707 RESID 87 (A): N 123.932 123.932 120.407 3.525 RESID 87 (A): HA 3.480 3.480 3.872 -0.392 RESID 87 (A): C 179.800 179.800 179.028 0.772 RESID 87 (A): CA 55.183 55.183 54.929 0.254 RESID 87 (A): CB 17.602 17.602 18.707 -1.105 RESID 87 (A): H 8.453 8.453 8.023 0.430 RESID 88 (K): N 116.535 116.535 116.294 0.241 RESID 88 (K): HA 4.030 4.030 4.044 -0.014 RESID 88 (K): C 179.562 179.562 178.173 1.389 RESID 88 (K): CA 59.063 59.063 58.293 0.770 RESID 88 (K): CB 32.466 32.466 31.924 0.542 RESID 88 (K): H 7.664 7.664 7.749 -0.085 RESID 89 (S): N 113.619 113.619 114.264 -0.645 RESID 89 (S): HA 4.271 4.271 4.441 -0.170 RESID 89 (S): C 177.004 177.004 174.675 2.329 RESID 89 (S): CA 61.139 61.139 60.390 0.749 RESID 89 (S): CB 63.327 63.327 63.259 0.068 RESID 89 (S): H 8.417 8.417 7.693 0.724 RESID 90 (T): N 109.601 109.601 110.342 -0.741 RESID 90 (T): HA 4.287 4.287 4.437 -0.150 RESID 90 (T): C 176.074 176.074 175.549 0.525 RESID 90 (T): CA 62.926 62.926 61.430 1.496 RESID 90 (T): CB 70.563 70.563 71.360 -0.797 RESID 90 (T): H 7.710 7.710 7.726 -0.016 RESID 91 (G): N 110.243 110.243 111.298 -1.055 RESID 91 (G): C 174.815 174.815 173.372 1.443 RESID 91 (G): CA 46.042 46.042 44.913 1.129 RESID 91 (G): H 7.609 7.609 8.054 -0.445 RESID 92 (V): N 112.099 112.099 121.980 -9.881 RESID 92 (V): HA 4.309 4.309 3.670 0.639 RESID 92 (V): C 178.372 178.372 175.518 2.854 RESID 92 (V): CA 60.696 60.696 63.343 -2.647 RESID 92 (V): CB 32.337 32.337 30.526 1.811 RESID 92 (V): H 7.046 7.046 8.749 -1.703 RESID 93 (T): N 114.289 114.289 114.743 -0.454 RESID 93 (T): HA 4.457 4.457 4.300 0.157 RESID 93 (T): C 175.115 175.115 173.330 1.785 RESID 93 (T): CA 61.280 61.280 62.459 -1.179 RESID 93 (T): CB 70.314 70.314 69.359 0.955 RESID 93 (T): H 10.844 10.844 8.979 1.865 RESID 94 (Y): N 122.050 122.050 118.802 3.248 RESID 94 (Y): HA 3.740 3.740 4.335 -0.595 RESID 94 (Y): C 171.563 171.563 172.772 -1.209 RESID 94 (Y): CA 53.080 53.080 53.363 -0.283 RESID 94 (Y): CB 34.195 34.195 37.359 -3.164 RESID 94 (Y): H 6.391 6.391 7.012 -0.621 RESID 95 (P): HA 4.105 4.105 4.329 -0.224 RESID 95 (P): C 175.152 175.152 175.390 -0.238 RESID 95 (P): CA 63.799 63.799 62.658 1.141 RESID 95 (P): CB 32.919 32.919 32.665 0.254 RESID 96 (L): N 122.325 122.325 122.321 0.004 RESID 96 (L): HA 5.143 5.143 5.195 -0.052 RESID 96 (L): C 176.072 176.072 176.349 -0.277 RESID 96 (L): CA 52.794 52.794 53.390 -0.596 RESID 96 (L): CB 45.567 45.567 45.574 -0.007 RESID 96 (L): H 8.256 8.256 8.286 -0.030 RESID 97 (G): N 107.295 107.295 107.775 -0.480 RESID 97 (G): C 171.546 171.546 172.256 -0.710 RESID 97 (G): CA 44.069 44.069 43.652 0.417 RESID 97 (G): H 9.177 9.177 9.210 -0.033 RESID 98 (L): N 118.550 118.550 118.589 -0.039 RESID 98 (L): HA 4.872 4.872 4.803 0.069 RESID 98 (L): C 176.132 176.132 174.567 1.565 RESID 98 (L): CA 54.460 54.460 53.793 0.667 RESID 98 (L): CB 43.567 43.567 43.334 0.233 RESID 98 (L): H 8.106 8.106 8.174 -0.068 RESID 99 (D): N 118.061 118.061 123.784 -5.723 RESID 99 (D): HA 5.403 5.403 5.008 0.395 RESID 99 (D): C 175.069 175.069 174.451 0.618 RESID 99 (D): CA 51.057 51.057 50.422 0.635 RESID 99 (D): CB 42.069 42.069 42.460 -0.391 RESID 99 (D): H 8.481 8.481 8.367 0.114 RESID 100 (P): HA 4.564 4.564 4.552 0.012 RESID 100 (P): C 179.600 179.600 177.207 2.393 RESID 100 (P): CA 64.020 64.020 63.116 0.904 RESID 100 (P): CB 31.455 31.455 30.512 0.943 RESID 101 (G): N 114.780 114.780 112.245 2.535 RESID 101 (G): C 173.600 173.600 173.717 -0.117 RESID 101 (G): CA 46.175 46.175 45.013 1.162 RESID 101 (G): H 9.045 9.045 8.115 0.930 RESID 102 (A): N 117.089 117.089 121.143 -4.054 RESID 102 (A): HA 4.376 4.376 4.161 0.215 RESID 102 (A): C 175.955 175.955 176.987 -1.032 RESID 102 (A): CA 52.693 52.693 52.620 0.073 RESID 102 (A): CB 18.256 18.256 17.430 0.826 RESID 102 (A): H 8.257 8.257 7.861 0.396 RESID 103 (D): N 118.691 118.691 119.082 -0.391 RESID 103 (D): HA 4.444 4.444 4.497 -0.053 RESID 103 (D): C 179.021 179.021 177.675 1.346 RESID 103 (D): CA 57.935 57.935 56.897 1.038 RESID 103 (D): CB 41.368 41.368 41.465 -0.097 RESID 103 (D): H 6.739 6.739 8.458 -1.719 RESID 104 (I): N 126.075 126.075 120.025 6.050 RESID 104 (I): HA 3.682 3.682 3.759 -0.077 RESID 104 (I): C 179.321 179.321 177.614 1.707 RESID 104 (I): CA 66.522 66.522 62.826 3.696 RESID 104 (I): CB 36.754 36.754 37.005 -0.251 RESID 104 (I): H 11.476 11.476 8.139 3.337 RESID 105 (F): N 124.513 124.513 119.723 4.790 RESID 105 (F): HA 3.646 3.646 3.746 -0.100 RESID 105 (F): C 177.818 177.818 176.525 1.293 RESID 105 (F): CA 62.948 62.948 61.519 1.429 RESID 105 (F): CB 38.350 38.350 39.158 -0.808 RESID 105 (F): H 9.473 9.473 8.881 0.592 RESID 106 (A): N 115.835 115.835 120.043 -4.208 RESID 106 (A): HA 4.927 4.927 4.651 0.276 RESID 106 (A): C 179.271 179.271 178.662 0.609 RESID 106 (A): CA 52.672 52.672 53.847 -1.175 RESID 106 (A): CB 19.093 19.093 18.481 0.612 RESID 106 (A): H 8.418 8.418 7.592 0.826 RESID 107 (K): N 116.823 116.823 116.520 0.303 RESID 107 (K): HA 4.145 4.145 4.053 0.092 RESID 107 (K): C 176.006 176.006 176.921 -0.915 RESID 107 (K): CA 57.980 57.980 58.232 -0.252 RESID 107 (K): CB 33.041 33.041 32.492 0.548 RESID 107 (K): H 8.106 8.106 7.597 0.509 RESID 108 (Y): N 114.793 114.793 115.483 -0.690 RESID 108 (Y): HA 4.311 4.311 4.513 -0.202 RESID 108 (Y): C 176.010 176.010 174.323 1.687 RESID 108 (Y): CA 59.270 59.270 59.390 -0.120 RESID 108 (Y): CB 40.965 40.965 41.467 -0.502 RESID 108 (Y): H 7.811 7.811 7.464 0.347 RESID 109 (A): N 125.709 125.709 118.698 7.011 RESID 109 (A): HA 4.760 4.760 4.779 -0.018 RESID 109 (A): C 174.711 174.711 174.826 -0.115 RESID 109 (A): CA 50.276 50.276 49.897 0.379 RESID 109 (A): CB 21.924 21.924 21.765 0.159 RESID 109 (A): H 8.595 8.595 8.011 0.584 RESID 110 (L): N 117.834 117.834 120.556 -2.722 RESID 110 (L): HA 4.137 4.137 4.249 -0.112 RESID 110 (L): C 179.153 179.153 178.747 0.406 RESID 110 (L): CA 55.164 55.164 55.361 -0.197 RESID 110 (L): CB 42.292 42.292 42.038 0.254 RESID 110 (L): H 7.814 7.814 8.565 -0.751 RESID 111 (R): N 119.787 119.787 123.649 -3.862 RESID 111 (R): HA 3.916 3.916 4.322 -0.406 RESID 111 (R): C 176.962 176.962 177.293 -0.331 RESID 111 (R): CA 60.538 60.538 60.052 0.486 RESID 111 (R): CB 30.424 30.424 29.932 0.492 RESID 111 (R): H 8.655 8.655 8.953 -0.298 RESID 112 (D): N 113.338 113.338 117.430 -4.092 RESID 112 (D): HA 4.662 4.662 4.712 -0.050 RESID 112 (D): C 176.387 176.387 176.017 0.370 RESID 112 (D): CA 52.833 52.833 54.553 -1.720 RESID 112 (D): CB 40.135 40.135 40.257 -0.122 RESID 112 (D): H 8.205 8.205 8.484 -0.279 RESID 113 (A): N 122.885 122.885 122.382 0.503 RESID 113 (A): HA 4.347 4.347 4.512 -0.165 RESID 113 (A): C 177.740 177.740 176.517 1.223 RESID 113 (A): CA 51.983 51.983 51.984 -0.001 RESID 113 (A): CB 20.558 20.558 19.718 0.840 RESID 113 (A): H 7.919 7.919 7.876 0.043 RESID 114 (G): CA 45.480 45.480 44.721 0.758 RESID 115 (I): N 122.165 122.165 119.046 3.119 RESID 115 (I): HA 4.119 4.119 4.093 0.026 RESID 115 (I): CA 60.788 60.788 60.398 0.390 RESID 115 (I): CB 39.651 39.651 40.151 -0.500 RESID 115 (I): H 8.253 8.253 8.358 -0.105 RESID 116 (T): N 110.198 110.198 118.749 -8.551 RESID 116 (T): HA 4.101 4.101 4.818 -0.717 RESID 116 (T): CA 62.947 62.947 63.564 -0.617 RESID 116 (T): CB 69.031 69.031 68.541 0.490 RESID 116 (T): H 7.033 7.033 8.029 -0.996 RESID 117 (R): N 130.624 130.624 125.457 5.167 RESID 117 (R): HA 4.997 4.997 5.012 -0.015 RESID 117 (R): C 173.296 173.296 174.249 -0.953 RESID 117 (R): CA 56.468 56.468 55.147 1.321 RESID 117 (R): CB 31.949 31.949 35.360 -3.411 RESID 117 (R): H 8.250 8.250 8.299 -0.049 RESID 118 (N): N 118.226 118.226 120.509 -2.283 RESID 118 (N): HA 6.127 6.127 5.620 0.507 RESID 118 (N): C 173.805 173.805 173.827 -0.022 RESID 118 (N): CA 51.759 51.759 52.806 -1.047 RESID 118 (N): CB 41.892 41.892 42.046 -0.154 RESID 118 (N): H 7.730 7.730 8.952 -1.222 RESID 119 (V): N 120.477 120.477 124.190 -3.713 RESID 119 (V): HA 4.766 4.766 5.005 -0.239 RESID 119 (V): C 173.809 173.809 173.998 -0.189 RESID 119 (V): CA 60.808 60.808 60.943 -0.135 RESID 119 (V): CB 35.887 35.887 34.519 1.368 RESID 119 (V): H 9.269 9.269 9.231 0.038 RESID 120 (L): N 128.017 128.017 129.899 -1.882 RESID 120 (L): HA 5.350 5.350 5.147 0.203 RESID 120 (L): C 174.606 174.606 174.776 -0.170 RESID 120 (L): CA 53.563 53.563 53.486 0.077 RESID 120 (L): CB 46.211 46.211 44.966 1.245 RESID 120 (L): H 8.829 8.829 8.534 0.295 RESID 121 (I): N 131.629 131.629 127.108 4.521 RESID 121 (I): HA 4.799 4.799 4.486 0.313 RESID 121 (I): C 174.731 174.731 174.744 -0.013 RESID 121 (I): CA 60.450 60.450 60.437 0.013 RESID 121 (I): CB 41.651 41.651 39.689 1.962 RESID 121 (I): H 9.659 9.659 9.337 0.322 RESID 122 (D): N 124.197 124.197 126.735 -2.538 RESID 122 (D): HA 4.513 4.513 4.771 -0.258 RESID 122 (D): C 177.586 177.586 177.468 0.118 RESID 122 (D): CA 52.442 52.442 52.955 -0.513 RESID 122 (D): CB 41.476 41.476 43.426 -1.950 RESID 122 (D): H 9.128 9.128 8.870 0.258 RESID 123 (R): N 113.396 113.396 122.159 -8.763 RESID 123 (R): HA 4.186 4.186 4.212 -0.026 RESID 123 (R): C 178.717 178.717 177.609 1.108 RESID 123 (R): CA 58.243 58.243 58.757 -0.514 RESID 123 (R): CB 30.783 30.783 29.744 1.039 RESID 123 (R): H 7.870 7.870 8.793 -0.923 RESID 124 (E): N 117.427 117.427 118.641 -1.214 RESID 124 (E): HA 4.310 4.310 4.290 0.020 RESID 124 (E): C 176.034 176.034 176.954 -0.920 RESID 124 (E): CA 56.164 56.164 56.162 0.002 RESID 124 (E): CB 30.541 30.541 29.456 1.085 RESID 124 (E): H 8.155 8.155 8.750 -0.595 RESID 125 (G): N 105.681 105.681 108.001 -2.320 RESID 125 (G): C 174.204 174.204 173.110 1.094 RESID 125 (G): CA 45.160 45.160 45.732 -0.572 RESID 125 (G): H 8.094 8.094 8.283 -0.189 RESID 126 (K): N 122.326 122.326 119.289 3.037 RESID 126 (K): HA 4.647 4.647 5.044 -0.397 RESID 126 (K): C 176.390 176.390 175.879 0.511 RESID 126 (K): CA 55.393 55.393 54.654 0.739 RESID 126 (K): CB 33.569 33.569 35.142 -1.573 RESID 126 (K): H 8.502 8.502 7.507 0.995 RESID 127 (I): N 121.946 121.946 124.329 -2.383 RESID 127 (I): HA 4.048 4.048 4.322 -0.274 RESID 127 (I): C 177.735 177.735 176.761 0.974 RESID 127 (I): CA 63.200 63.200 62.779 0.421 RESID 127 (I): CB 38.106 38.106 37.818 0.288 RESID 127 (I): H 8.739 8.739 9.258 -0.519 RESID 128 (V): N 122.026 122.026 121.747 0.279 RESID 128 (V): HA 4.695 4.695 4.399 0.296 RESID 128 (V): C 175.968 175.968 175.352 0.616 RESID 128 (V): CA 61.535 61.535 61.801 -0.266 RESID 128 (V): CB 33.996 33.996 33.108 0.888 RESID 128 (V): H 9.397 9.397 8.898 0.499 RESID 129 (K): N 121.635 121.635 121.707 -0.072 RESID 129 (K): HA 4.359 4.359 4.596 -0.237 RESID 129 (K): C 172.896 172.896 174.104 -1.208 RESID 129 (K): CA 57.322 57.322 55.135 2.187 RESID 129 (K): CB 36.802 36.802 34.219 2.583 RESID 129 (K): H 7.708 7.708 7.475 0.233 RESID 130 (L): N 126.219 126.219 128.166 -1.947 RESID 130 (L): HA 5.140 5.140 4.759 0.381 RESID 130 (L): C 176.956 176.956 176.758 0.198 RESID 130 (L): CA 53.572 53.572 54.236 -0.664 RESID 130 (L): CB 44.700 44.700 42.826 1.874 RESID 130 (L): H 8.301 8.301 8.781 -0.480 RESID 131 (T): N 113.484 113.484 118.131 -4.647 RESID 131 (T): HA 5.136 5.136 4.673 0.463 RESID 131 (T): C 175.492 175.492 172.943 2.549 RESID 131 (T): CA 61.033 61.033 60.035 0.998 RESID 131 (T): CB 70.922 70.922 70.895 0.026 RESID 131 (T): H 9.298 9.298 8.635 0.663 RESID 132 (R): HA 5.150 5.150 4.787 0.363 RESID 132 (R): CA 55.585 55.585 55.376 0.209 RESID 132 (R): CB 33.035 33.035 30.646 2.389 RESID 133 (L): N 118.967 118.967 120.044 -1.077 RESID 133 (L): HA 4.302 4.302 4.260 0.042 RESID 133 (L): CA 56.200 56.200 55.423 0.777 RESID 133 (L): CB 41.616 41.616 41.206 0.410 RESID 133 (L): H 8.167 8.167 8.450 -0.283 RESID 134 (Y): N 124.816 124.816 123.206 1.610 RESID 134 (Y): HA 4.963 4.963 4.459 0.504 RESID 134 (Y): CA 57.154 57.154 58.530 -1.376 RESID 134 (Y): CB 38.948 38.948 38.278 0.670 RESID 134 (Y): H 7.805 7.805 8.341 -0.536 RESID 135 (N): HA 4.415 4.415 4.566 -0.151 RESID 135 (N): CA 51.995 51.995 51.554 0.441 RESID 135 (N): CB 40.521 40.521 40.978 -0.457 RESID 136 (E): HA 3.694 3.694 3.657 0.037 RESID 136 (E): C 178.797 178.797 178.050 0.747 RESID 136 (E): CA 61.052 61.052 60.538 0.514 RESID 136 (E): CB 29.353 29.353 28.893 0.460 RESID 137 (E): N 120.717 120.717 117.680 3.037 RESID 137 (E): HA 4.176 4.176 4.077 0.099 RESID 137 (E): C 179.707 179.707 179.497 0.210 RESID 137 (E): CA 59.800 59.800 59.632 0.168 RESID 137 (E): CB 29.284 29.284 29.041 0.243 RESID 137 (E): H 8.364 8.364 8.800 -0.436 RESID 138 (E): N 122.448 122.448 120.075 2.373 RESID 138 (E): HA 4.190 4.190 4.076 0.114 RESID 138 (E): C 179.927 179.927 178.984 0.943 RESID 138 (E): CA 59.129 59.129 58.910 0.219 RESID 138 (E): CB 30.064 30.064 29.486 0.578 RESID 138 (E): H 8.448 8.448 7.785 0.663 RESID 139 (F): N 122.454 122.454 121.063 1.391 RESID 139 (F): HA 4.171 4.171 4.154 0.017 RESID 139 (F): C 177.370 177.370 176.761 0.609 RESID 139 (F): CA 62.690 62.690 61.440 1.250 RESID 139 (F): CB 39.579 39.579 38.950 0.629 RESID 139 (F): H 8.895 8.895 8.885 0.010 RESID 140 (A): N 120.155 120.155 121.720 -1.565 RESID 140 (A): HA 4.100 4.100 3.880 0.220 RESID 140 (A): C 181.270 181.270 179.524 1.746 RESID 140 (A): CA 55.203 55.203 55.480 -0.277 RESID 140 (A): CB 17.716 17.716 17.902 -0.186 RESID 140 (A): H 8.240 8.240 8.530 -0.290 RESID 141 (S): N 114.095 114.095 115.034 -0.939 RESID 141 (S): HA 4.267 4.267 4.183 0.084 RESID 141 (S): C 176.895 176.895 176.694 0.201 RESID 141 (S): CA 61.291 61.291 62.396 -1.105 RESID 141 (S): CB 62.690 62.690 62.979 -0.289 RESID 141 (S): H 7.835 7.835 8.136 -0.301 RESID 142 (L): N 126.764 126.764 122.851 3.913 RESID 142 (L): HA 3.908 3.908 3.970 -0.062 RESID 142 (L): C 176.876 176.876 178.077 -1.201 RESID 142 (L): CA 58.757 58.757 58.178 0.579 RESID 142 (L): CB 41.653 41.653 41.843 -0.190 RESID 142 (L): H 7.833 7.833 8.156 -0.323 RESID 143 (V): N 119.066 119.066 119.152 -0.086 RESID 143 (V): HA 3.174 3.174 3.323 -0.149 RESID 143 (V): C 178.479 178.479 177.626 0.853 RESID 143 (V): CA 66.864 66.864 66.588 0.276 RESID 143 (V): CB 32.350 32.350 31.673 0.677 RESID 143 (V): H 8.010 8.010 8.284 -0.274 RESID 144 (Q): N 118.170 118.170 118.164 0.006 RESID 144 (Q): HA 4.028 4.028 3.884 0.144 RESID 144 (Q): C 178.335 178.335 178.223 0.112 RESID 144 (Q): CA 59.591 59.591 59.221 0.370 RESID 144 (Q): CB 32.906 32.906 28.402 4.504 RESID 144 (Q): H 7.935 7.935 7.814 0.121 RESID 145 (Q): N 119.839 119.839 120.521 -0.682 RESID 145 (Q): HA 4.029 4.029 4.009 0.020 RESID 145 (Q): C 178.686 178.686 178.531 0.155 RESID 145 (Q): CA 59.270 59.270 59.008 0.262 RESID 145 (Q): CB 27.587 27.587 28.614 -1.027 RESID 145 (Q): H 7.986 7.986 7.877 0.109 RESID 146 (I): N 119.900 119.900 120.434 -0.534 RESID 146 (I): HA 3.345 3.345 3.508 -0.163 RESID 146 (I): C 177.393 177.393 177.912 -0.519 RESID 146 (I): CA 66.902 66.902 65.148 1.754 RESID 146 (I): CB 38.281 38.281 37.483 0.798 RESID 146 (I): H 8.171 8.171 8.722 -0.551 RESID 147 (N): N 116.163 116.163 117.994 -1.831 RESID 147 (N): HA 4.196 4.196 4.286 -0.090 RESID 147 (N): C 179.035 179.035 178.343 0.692 RESID 147 (N): CA 56.348 56.348 56.304 0.044 RESID 147 (N): CB 38.062 38.062 37.850 0.212 RESID 147 (N): H 7.896 7.896 8.377 -0.481 RESID 148 (E): N 118.645 118.645 121.022 -2.377 RESID 148 (E): HA 3.970 3.970 4.343 -0.373 RESID 148 (E): C 179.964 179.964 178.375 1.589 RESID 148 (E): CA 59.340 59.340 58.469 0.870 RESID 148 (E): CB 29.572 29.572 29.459 0.113 RESID 148 (E): H 8.311 8.311 7.765 0.546 RESID 149 (M): N 119.218 119.218 118.194 1.024 RESID 149 (M): HA 4.140 4.140 4.255 -0.115 RESID 149 (M): C 179.419 179.419 177.605 1.814 RESID 149 (M): CA 59.040 59.040 57.383 1.657 RESID 149 (M): CB 35.293 35.293 31.979 3.314 RESID 149 (M): H 8.527 8.527 8.133 0.394 RESID 150 (L): N 118.078 118.078 115.028 3.050 RESID 150 (L): HA 4.245 4.245 4.184 0.061 RESID 150 (L): C 178.141 178.141 177.831 0.310 RESID 150 (L): CA 55.824 55.824 55.477 0.347 RESID 150 (L): CB 41.533 41.533 41.077 0.456 RESID 150 (L): H 7.917 7.917 7.671 0.246 RESID 151 (K): N 120.096 120.096 117.719 2.377 RESID 151 (K): HA 4.181 4.181 4.076 0.105 RESID 151 (K): C 177.029 177.029 177.384 -0.355 RESID 151 (K): CA 57.490 57.490 56.416 1.073 RESID 151 (K): CB 32.921 32.921 33.444 -0.523 RESID 151 (K): H 7.466 7.466 7.568 -0.102 RESID 152 (E): N 120.188 120.188 118.967 1.221 RESID 152 (E): HA 4.264 4.264 3.933 0.331 RESID 152 (E): C 177.259 177.259 177.331 -0.072 RESID 152 (E): CA 57.070 57.070 59.067 -1.997 RESID 152 (E): CB 30.385 30.385 28.938 1.447 RESID 152 (E): H 7.820 7.820 8.639 -0.819 RESID 153 (G): N 109.046 109.046 104.909 4.137 RESID 153 (G): C 174.204 174.204 174.661 -0.457 RESID 153 (G): CA 45.327 45.327 45.301 0.026 RESID 153 (G): H 8.278 8.278 8.271 0.007 RESID 158 (H): HA 4.606 4.606 5.004 -0.398 RESID 158 (H): C 174.423 174.423 173.661 0.762 RESID 158 (H): CA 56.235 56.235 56.634 -0.399 RESID 158 (H): CB 31.028 31.028 30.342 0.686 N HA C CA CB H RESID 4 (G): ----- ----- 0.801 1.192 ----- ----- RESID 5 (Y): -4.048 0.060 1.041 1.988 0.124 -0.474 RESID 6 (I): -5.158 0.121 0.315 -0.236 -0.392 0.353 RESID 7 (V): -4.112 0.438 -1.183 -1.583 0.908 -0.577 RESID 8 (R): -5.656 -0.039 -0.442 -0.345 2.199 -0.005 RESID 9 (I): -2.569 -0.441 0.409 -0.131 -0.398 -0.350 RESID 10 (G): -1.171 ----- 0.380 0.160 ----- 0.067 RESID 11 (E): -1.851 0.016 0.453 -0.599 0.577 -0.005 RESID 12 (M): -4.002 -0.057 0.950 -1.013 -2.049 0.059 RESID 13 (A): 0.672 -0.112 -0.064 0.285 -0.539 0.013 RESID 14 (P): ----- -0.025 0.355 0.556 1.369 ----- RESID 15 (D): 2.161 0.231 0.585 -1.325 -0.314 0.137 RESID 16 (F): -3.627 -0.095 -0.452 1.042 -1.784 0.387 RESID 17 (T): -0.759 -0.299 -1.060 0.084 1.147 0.052 RESID 18 (I): 0.485 0.376 -1.616 -0.086 1.831 0.512 RESID 19 (T): 0.315 0.054 -0.456 -0.733 0.430 0.278 RESID 20 (L): -1.397 0.204 1.615 -0.301 -0.517 0.310 RESID 21 (T): -4.005 -0.201 -0.326 -0.641 -0.164 -0.026 RESID 22 (D): -0.385 -0.038 1.119 0.074 1.098 -0.376 RESID 23 (G): -0.341 ----- 0.861 -0.524 ----- 0.264 RESID 24 (K): 1.518 -0.258 -0.518 2.895 0.105 -0.120 RESID 25 (Q): -5.184 0.744 0.698 -0.639 3.037 -0.382 RESID 26 (V): 2.014 -0.201 -0.085 1.364 1.760 0.256 RESID 27 (T): 3.024 0.257 1.018 0.228 -0.960 0.062 RESID 28 (L): 7.652 -0.090 1.803 1.404 -2.178 -0.024 RESID 29 (S): 0.870 -0.145 0.611 -0.384 -1.391 1.257 RESID 30 (S): 1.507 0.179 -0.138 -0.127 -0.163 0.144 RESID 31 (L): 1.160 -0.107 -0.682 -0.206 -0.786 0.562 RESID 32 (R): -0.098 0.349 0.284 0.696 -0.436 -0.694 RESID 33 (G): 2.203 ----- -0.759 -0.742 ----- 0.667 RESID 34 (K): -0.238 -0.802 -0.850 1.104 -1.076 0.780 RESID 35 (V): -1.094 -0.393 0.260 1.531 0.306 0.184 RESID 36 (V): -4.034 0.162 0.398 -0.121 1.950 -0.436 RESID 37 (M): -1.160 0.283 -0.117 -0.407 0.462 -0.250 RESID 38 (L): -3.732 -0.060 0.475 0.171 1.115 -0.070 RESID 39 (Q): 1.846 0.335 0.878 0.627 -1.670 0.047 RESID 40 (F): 2.314 -0.436 -0.408 2.003 -0.573 -0.496 RESID 41 (T): -0.632 0.451 -1.514 0.511 -0.781 -0.509 RESID 42 (A): -0.196 -0.347 0.811 1.659 0.369 -0.355 RESID 43 (S): -1.075 -1.043 0.733 -0.154 -0.222 1.272 RESID 44 (W): 0.662 -0.200 1.412 -1.039 1.420 -0.262 RESID 45 (C): 2.747 -0.140 0.626 1.254 -0.767 -0.525 RESID 46 (G): ----- ----- ----- 0.969 ----- ----- RESID 47 (V): ----- -0.237 ----- 1.886 -0.045 ----- RESID 48 (C): ----- -0.309 1.537 2.232 1.899 ----- RESID 49 (R): -1.886 -0.138 1.072 1.629 1.135 -0.439 RESID 50 (K): -0.180 -0.224 0.151 0.406 -0.306 -0.316 RESID 51 (E): -3.924 -0.395 0.295 -1.931 0.010 0.054 RESID 52 (M): 0.985 -0.543 -1.515 0.646 1.972 -0.305 RESID 53 (P): ----- -0.177 -0.380 -0.383 0.254 ----- RESID 54 (F): -0.872 0.225 0.311 -1.471 0.050 -0.434 RESID 55 (I): 1.546 -0.211 0.873 0.481 -0.428 -0.988 RESID 56 (E): 2.250 0.384 -1.747 -0.102 0.353 -0.060 RESID 57 (K): -5.587 0.176 -0.709 -0.253 1.400 -0.365 RESID 58 (D): -1.927 0.061 -2.377 -0.071 -0.093 0.562 RESID 59 (I): -4.962 0.039 -0.426 0.184 1.161 -1.008 RESID 60 (W): -1.043 0.346 -0.813 -0.043 0.231 1.204 RESID 61 (L): -4.194 -0.181 0.677 -0.642 -0.002 0.432 RESID 62 (K): -2.281 -0.084 1.127 -0.638 -0.376 -1.246 RESID 63 (H): -0.324 0.416 2.901 1.910 3.175 -0.324 RESID 64 (K): -2.594 0.594 0.217 1.645 -2.531 0.581 RESID 65 (D): -6.107 0.293 -1.503 -3.155 0.360 -0.566 RESID 66 (N): 4.160 0.438 0.553 -1.567 0.735 -0.300 RESID 67 (A): 12.113 0.299 0.932 0.387 0.417 0.241 RESID 68 (D): 0.603 -0.100 -0.572 -0.063 -2.165 0.664 RESID 69 (F): -2.689 0.234 1.270 0.266 1.068 -0.617 RESID 70 (A): -1.251 -0.409 -2.539 1.459 2.392 -0.498 RESID 71 (L): -4.472 0.230 -0.546 -0.371 2.807 -1.333 RESID 72 (I): -2.293 -0.286 0.629 1.341 1.335 -0.697 RESID 73 (G): -0.363 ----- 0.200 0.545 ----- 0.554 RESID 74 (I): 0.619 -1.155 0.210 1.595 -3.471 0.110 RESID 75 (D): 1.374 0.081 -1.133 -0.962 -2.007 -0.022 RESID 76 (R): 3.938 0.433 -0.958 0.207 1.928 0.668 RESID 77 (D): 17.256 -0.470 -2.648 2.005 -0.237 -0.347 RESID 78 (E): -7.580 0.467 -0.940 -1.125 3.035 -0.617 RESID 79 (P): ----- 0.163 -0.305 -0.426 0.560 ----- RESID 80 (L): 0.791 -0.113 -0.558 0.032 1.101 0.467 RESID 81 (E): -1.892 -0.086 1.179 1.415 0.490 0.634 RESID 82 (K): -0.910 0.064 0.663 -0.263 1.193 -0.086 RESID 83 (V): 2.237 -0.211 -0.305 0.798 0.575 -0.119 RESID 84 (L): 0.766 -0.098 1.661 0.674 1.976 0.647 RESID 85 (A): -2.039 -0.031 0.705 0.241 -0.451 0.063 RESID 86 (F): 2.873 0.836 2.260 -4.652 -0.153 -0.707 RESID 87 (A): 3.525 -0.392 0.772 0.254 -1.105 0.430 RESID 88 (K): 0.241 -0.014 1.389 0.770 0.542 -0.085 RESID 89 (S): -0.645 -0.170 2.329 0.749 0.068 0.724 RESID 90 (T): -0.741 -0.150 0.525 1.496 -0.797 -0.016 RESID 91 (G): -1.055 ----- 1.443 1.129 ----- -0.445 RESID 92 (V): -9.881 0.639 2.854 -2.647 1.811 -1.703 RESID 93 (T): -0.454 0.157 1.785 -1.179 0.955 1.865 RESID 94 (Y): 3.248 -0.595 -1.209 -0.283 -3.164 -0.621 RESID 95 (P): ----- -0.224 -0.238 1.141 0.254 ----- RESID 96 (L): 0.004 -0.052 -0.277 -0.596 -0.007 -0.030 RESID 97 (G): -0.480 ----- -0.710 0.417 ----- -0.033 RESID 98 (L): -0.039 0.069 1.565 0.667 0.233 -0.068 RESID 99 (D): -5.723 0.395 0.618 0.635 -0.391 0.114 RESID 100 (P): ----- 0.012 2.393 0.904 0.943 ----- RESID 101 (G): 2.535 ----- -0.117 1.162 ----- 0.930 RESID 102 (A): -4.054 0.215 -1.032 0.073 0.826 0.396 RESID 103 (D): -0.391 -0.053 1.346 1.038 -0.097 -1.719 RESID 104 (I): 6.050 -0.077 1.707 3.696 -0.251 3.337 RESID 105 (F): 4.790 -0.100 1.293 1.429 -0.808 0.592 RESID 106 (A): -4.208 0.276 0.609 -1.175 0.612 0.826 RESID 107 (K): 0.303 0.092 -0.915 -0.252 0.548 0.509 RESID 108 (Y): -0.690 -0.202 1.687 -0.120 -0.502 0.347 RESID 109 (A): 7.011 -0.018 -0.115 0.379 0.159 0.584 RESID 110 (L): -2.722 -0.112 0.406 -0.197 0.254 -0.751 RESID 111 (R): -3.862 -0.406 -0.331 0.486 0.492 -0.298 RESID 112 (D): -4.092 -0.050 0.370 -1.720 -0.122 -0.279 RESID 113 (A): 0.503 -0.165 1.223 -0.001 0.840 0.043 RESID 114 (G): ----- ----- ----- 0.758 ----- ----- RESID 115 (I): 3.119 0.026 ----- 0.390 -0.500 -0.105 RESID 116 (T): -8.551 -0.717 ----- -0.617 0.490 -0.996 RESID 117 (R): 5.167 -0.015 -0.953 1.321 -3.411 -0.049 RESID 118 (N): -2.283 0.507 -0.022 -1.047 -0.154 -1.222 RESID 119 (V): -3.713 -0.239 -0.189 -0.135 1.368 0.038 RESID 120 (L): -1.882 0.203 -0.170 0.077 1.245 0.295 RESID 121 (I): 4.521 0.313 -0.013 0.013 1.962 0.322 RESID 122 (D): -2.538 -0.258 0.118 -0.513 -1.950 0.258 RESID 123 (R): -8.763 -0.026 1.108 -0.514 1.039 -0.923 RESID 124 (E): -1.214 0.020 -0.920 0.002 1.085 -0.595 RESID 125 (G): -2.320 ----- 1.094 -0.572 ----- -0.189 RESID 126 (K): 3.037 -0.397 0.511 0.739 -1.573 0.995 RESID 127 (I): -2.383 -0.274 0.974 0.421 0.288 -0.519 RESID 128 (V): 0.279 0.296 0.616 -0.266 0.888 0.499 RESID 129 (K): -0.072 -0.237 -1.208 2.187 2.583 0.233 RESID 130 (L): -1.947 0.381 0.198 -0.664 1.874 -0.480 RESID 131 (T): -4.647 0.463 2.549 0.998 0.026 0.663 RESID 132 (R): ----- 0.363 ----- 0.209 2.389 ----- RESID 133 (L): -1.077 0.042 ----- 0.777 0.410 -0.283 RESID 134 (Y): 1.610 0.504 ----- -1.376 0.670 -0.536 RESID 135 (N): ----- -0.151 ----- 0.441 -0.457 ----- RESID 136 (E): ----- 0.037 0.747 0.514 0.460 ----- RESID 137 (E): 3.037 0.099 0.210 0.168 0.243 -0.436 RESID 138 (E): 2.373 0.114 0.943 0.219 0.578 0.663 RESID 139 (F): 1.391 0.017 0.609 1.250 0.629 0.010 RESID 140 (A): -1.565 0.220 1.746 -0.277 -0.186 -0.290 RESID 141 (S): -0.939 0.084 0.201 -1.105 -0.289 -0.301 RESID 142 (L): 3.913 -0.062 -1.201 0.579 -0.190 -0.323 RESID 143 (V): -0.086 -0.149 0.853 0.276 0.677 -0.274 RESID 144 (Q): 0.006 0.144 0.112 0.370 4.504 0.121 RESID 145 (Q): -0.682 0.020 0.155 0.262 -1.027 0.109 RESID 146 (I): -0.534 -0.163 -0.519 1.754 0.798 -0.551 RESID 147 (N): -1.831 -0.090 0.692 0.044 0.212 -0.481 RESID 148 (E): -2.377 -0.373 1.589 0.870 0.113 0.546 RESID 149 (M): 1.024 -0.115 1.814 1.657 3.314 0.394 RESID 150 (L): 3.050 0.061 0.310 0.347 0.456 0.246 RESID 151 (K): 2.377 0.105 -0.355 1.073 -0.523 -0.102 RESID 152 (E): 1.221 0.331 -0.072 -1.997 1.447 -0.819 RESID 153 (G): 4.137 ----- -0.457 0.026 ----- 0.007 RESID 158 (H): ----- -0.398 0.762 -0.399 0.686 ----- DATA CS_STAT_INFO N RMS: 3.605 ppm Count: 137 Average Difference: 0.388 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 164 Average Difference: -0.002 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 142 Average Difference: -0.274 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 152 Average Difference: -0.229 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 140 Average Difference: -0.308 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 137 Average Difference: 0.016 +/- 0.642 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.650 -0.720 RESID 3 (L): CA 58.669 58.669 54.695 3.974 RESID 3 (L): CB 42.010 42.010 42.655 -0.645 RESID 4 (G): C 173.604 173.604 173.644 -0.040 RESID 4 (G): CA 46.072 46.072 45.098 0.974 RESID 5 (Y): N 116.195 116.195 120.457 -4.262 RESID 5 (Y): HA 4.769 4.769 4.356 0.413 RESID 5 (Y): C 177.898 177.898 176.953 0.945 RESID 5 (Y): CA 60.102 60.102 59.243 0.859 RESID 5 (Y): CB 39.615 39.615 38.650 0.965 RESID 5 (Y): H 7.849 7.849 7.834 0.015 RESID 6 (I): N 115.338 115.338 119.176 -3.838 RESID 6 (I): HA 4.514 4.514 4.408 0.106 RESID 6 (I): C 175.977 175.977 175.540 0.437 RESID 6 (I): CA 61.623 61.623 61.849 -0.226 RESID 6 (I): CB 38.270 38.270 38.976 -0.706 RESID 6 (I): H 8.687 8.687 7.920 0.767 RESID 7 (V): N 113.122 113.122 120.388 -7.266 RESID 7 (V): HA 4.730 4.730 4.485 0.245 RESID 7 (V): C 174.331 174.331 175.360 -1.029 RESID 7 (V): CA 58.867 58.867 60.553 -1.686 RESID 7 (V): CB 34.475 34.475 33.158 1.317 RESID 7 (V): H 6.845 6.845 7.349 -0.504 RESID 8 (R): N 117.597 117.597 124.318 -6.721 RESID 8 (R): HA 4.539 4.539 4.654 -0.115 RESID 8 (R): C 175.618 175.618 175.666 -0.048 RESID 8 (R): CA 53.717 53.717 53.413 0.304 RESID 8 (R): CB 34.126 34.126 33.391 0.735 RESID 8 (R): H 7.978 7.978 8.503 -0.525 RESID 9 (I): N 118.377 118.377 120.414 -2.037 RESID 9 (I): HA 3.465 3.465 3.966 -0.501 RESID 9 (I): C 177.771 177.771 177.582 0.189 RESID 9 (I): CA 62.350 62.350 62.841 -0.491 RESID 9 (I): CB 37.049 37.049 37.096 -0.047 RESID 9 (I): H 8.085 8.085 8.375 -0.290 RESID 10 (G): N 115.204 115.204 115.811 -0.607 RESID 10 (G): C 174.235 174.235 174.160 0.075 RESID 10 (G): CA 44.763 44.763 44.612 0.151 RESID 10 (G): H 9.149 9.149 9.132 0.017 RESID 11 (E): N 119.157 119.157 121.060 -1.903 RESID 11 (E): HA 4.392 4.392 4.427 -0.035 RESID 11 (E): C 176.729 176.729 176.229 0.500 RESID 11 (E): CA 55.108 55.108 55.674 -0.566 RESID 11 (E): CB 31.473 31.473 30.614 0.859 RESID 11 (E): H 7.631 7.631 7.757 -0.126 RESID 12 (M): N 119.646 119.646 121.409 -1.763 RESID 12 (M): HA 4.593 4.593 4.572 0.021 RESID 12 (M): C 177.162 177.162 176.467 0.695 RESID 12 (M): CA 54.475 54.475 55.565 -1.089 RESID 12 (M): CB 30.749 30.749 33.337 -2.588 RESID 12 (M): H 8.566 8.566 8.531 0.035 RESID 13 (A): N 129.735 129.735 127.988 1.747 RESID 13 (A): HA 4.293 4.293 4.473 -0.180 RESID 13 (A): C 175.992 175.992 175.559 0.433 RESID 13 (A): CA 50.676 50.676 50.128 0.548 RESID 13 (A): CB 18.125 18.125 18.746 -0.621 RESID 13 (A): H 8.626 8.626 8.721 -0.095 RESID 14 (P): HA 4.253 4.253 4.337 -0.084 RESID 14 (P): C 176.066 176.066 175.844 0.222 RESID 14 (P): CA 63.478 63.478 62.736 0.742 RESID 14 (P): CB 32.987 32.987 32.162 0.825 RESID 15 (D): N 123.075 123.075 122.356 0.719 RESID 15 (D): HA 4.700 4.700 4.451 0.249 RESID 15 (D): C 176.067 176.067 175.163 0.904 RESID 15 (D): CA 53.628 53.628 54.886 -1.258 RESID 15 (D): CB 41.613 41.613 41.994 -0.381 RESID 15 (D): H 8.373 8.373 8.450 -0.077 RESID 16 (F): N 114.256 114.256 118.281 -4.025 RESID 16 (F): HA 4.869 4.869 4.898 -0.029 RESID 16 (F): C 173.028 173.028 174.030 -1.002 RESID 16 (F): CA 56.721 56.721 56.398 0.323 RESID 16 (F): CB 40.560 40.560 41.720 -1.160 RESID 16 (F): H 7.950 7.950 7.666 0.284 RESID 17 (T): N 116.459 116.459 118.615 -2.156 RESID 17 (T): HA 5.244 5.244 4.855 0.389 RESID 17 (T): C 172.722 172.722 174.027 -1.305 RESID 17 (T): CA 62.061 62.061 62.056 0.005 RESID 17 (T): CB 70.882 70.882 68.793 2.090 RESID 17 (T): H 8.596 8.596 8.763 -0.167 RESID 18 (I): N 128.165 128.165 127.960 0.205 RESID 18 (I): HA 4.995 4.995 4.551 0.444 RESID 18 (I): C 172.309 172.309 174.129 -1.820 RESID 18 (I): CA 59.123 59.123 59.958 -0.835 RESID 18 (I): CB 43.984 43.984 41.225 2.759 RESID 18 (I): H 9.574 9.574 8.737 0.837 RESID 19 (T): N 124.473 124.473 124.706 -0.233 RESID 19 (T): HA 4.821 4.821 4.854 -0.033 RESID 19 (T): C 174.104 174.104 174.458 -0.354 RESID 19 (T): CA 62.316 62.316 62.049 0.267 RESID 19 (T): CB 69.287 69.287 68.974 0.313 RESID 19 (T): H 9.081 9.081 8.752 0.329 RESID 20 (L): N 125.167 125.167 127.497 -2.330 RESID 20 (L): HA 5.082 5.082 4.688 0.394 RESID 20 (L): C 181.023 181.023 179.449 1.574 RESID 20 (L): CA 54.191 54.191 54.933 -0.742 RESID 20 (L): CB 42.219 42.219 42.531 -0.311 RESID 20 (L): H 9.227 9.227 9.106 0.121 RESID 21 (T): N 109.887 109.887 114.287 -4.400 RESID 21 (T): HA 3.831 3.831 4.022 -0.191 RESID 21 (T): C 174.716 174.716 175.013 -0.297 RESID 21 (T): CA 64.992 64.992 65.619 -0.627 RESID 21 (T): CB 68.529 68.529 68.445 0.084 RESID 21 (T): H 8.603 8.603 8.513 0.090 RESID 22 (D): N 117.311 117.311 118.541 -1.230 RESID 22 (D): HA 4.594 4.594 4.647 -0.053 RESID 22 (D): C 177.771 177.771 176.629 1.142 RESID 22 (D): CA 53.173 53.173 53.455 -0.282 RESID 22 (D): CB 40.449 40.449 39.755 0.694 RESID 22 (D): H 7.530 7.530 7.814 -0.284 RESID 23 (G): N 108.847 108.847 109.383 -0.536 RESID 23 (G): C 174.806 174.806 173.858 0.948 RESID 23 (G): CA 45.028 45.028 45.506 -0.478 RESID 23 (G): H 8.203 8.203 8.002 0.201 RESID 24 (K): N 122.092 122.092 120.478 1.614 RESID 24 (K): HA 4.267 4.267 4.528 -0.261 RESID 24 (K): C 175.350 175.350 175.648 -0.298 RESID 24 (K): CA 57.060 57.060 54.370 2.690 RESID 24 (K): CB 33.271 33.271 33.131 0.140 RESID 24 (K): H 7.881 7.881 8.153 -0.272 RESID 25 (Q): N 119.585 119.585 124.899 -5.314 RESID 25 (Q): HA 5.561 5.561 5.237 0.324 RESID 25 (Q): C 176.631 176.631 175.535 1.096 RESID 25 (Q): CA 54.572 54.572 55.398 -0.826 RESID 25 (Q): CB 31.621 31.621 29.792 1.829 RESID 25 (Q): H 8.365 8.365 8.747 -0.382 RESID 26 (V): N 123.115 123.115 126.811 -3.696 RESID 26 (V): HA 4.466 4.466 4.515 -0.049 RESID 26 (V): C 174.390 174.390 174.128 0.262 RESID 26 (V): CA 61.142 61.142 60.022 1.120 RESID 26 (V): CB 35.962 35.962 36.124 -0.162 RESID 26 (V): H 9.069 9.069 8.954 0.115 RESID 27 (T): N 122.509 122.509 122.197 0.312 RESID 27 (T): HA 5.437 5.437 4.887 0.550 RESID 27 (T): C 176.330 176.330 175.626 0.704 RESID 27 (T): CA 60.068 60.068 60.563 -0.495 RESID 27 (T): CB 70.655 70.655 69.535 1.120 RESID 27 (T): H 8.256 8.256 8.334 -0.078 RESID 28 (L): N 131.816 131.816 123.549 8.267 RESID 28 (L): HA 3.607 3.607 3.766 -0.159 RESID 28 (L): C 180.093 180.093 178.100 1.993 RESID 28 (L): CA 59.264 59.264 57.134 2.130 RESID 28 (L): CB 39.396 39.396 41.505 -2.109 RESID 28 (L): H 8.311 8.311 8.268 0.043 RESID 29 (S): N 114.727 114.727 112.950 1.777 RESID 29 (S): HA 4.003 4.003 4.196 -0.193 RESID 29 (S): C 177.762 177.762 175.477 2.285 RESID 29 (S): CA 60.896 60.896 60.843 0.053 RESID 29 (S): CB 61.091 61.091 62.874 -1.783 RESID 29 (S): H 9.491 9.491 8.642 0.849 RESID 30 (S): N 119.100 119.100 115.317 3.783 RESID 30 (S): HA 4.476 4.476 4.356 0.120 RESID 30 (S): C 175.104 175.104 174.912 0.192 RESID 30 (S): CA 60.661 60.661 60.142 0.520 RESID 30 (S): CB 63.174 63.174 63.661 -0.487 RESID 30 (S): H 7.878 7.878 7.589 0.289 RESID 31 (L): N 121.415 121.415 119.447 1.968 RESID 31 (L): HA 4.258 4.258 4.396 -0.138 RESID 31 (L): C 175.710 175.710 176.578 -0.868 RESID 31 (L): CA 53.804 53.804 54.287 -0.483 RESID 31 (L): CB 41.285 41.285 42.102 -0.817 RESID 31 (L): H 8.026 8.026 7.834 0.192 RESID 32 (R): N 119.061 119.061 119.480 -0.419 RESID 32 (R): HA 4.411 4.411 3.897 0.514 RESID 32 (R): C 177.585 177.585 177.730 -0.145 RESID 32 (R): CA 57.590 57.590 58.026 -0.436 RESID 32 (R): CB 29.497 29.497 30.366 -0.869 RESID 32 (R): H 6.788 6.788 7.269 -0.481 RESID 33 (G): N 114.033 114.033 110.691 3.342 RESID 33 (G): C 173.456 173.456 173.930 -0.474 RESID 33 (G): CA 44.684 44.684 45.734 -1.050 RESID 33 (G): H 9.120 9.120 8.503 0.617 RESID 34 (K): N 120.270 120.270 120.220 0.050 RESID 34 (K): HA 4.606 4.606 4.776 -0.170 RESID 34 (K): C 175.350 175.350 175.914 -0.564 RESID 34 (K): CA 54.786 54.786 54.287 0.499 RESID 34 (K): CB 34.125 34.125 35.647 -1.522 RESID 34 (K): H 8.146 8.146 7.518 0.628 RESID 35 (V): N 122.059 122.059 119.095 2.964 RESID 35 (V): HA 4.020 4.020 4.264 -0.244 RESID 35 (V): C 174.699 174.699 174.337 0.362 RESID 35 (V): CA 63.108 63.108 61.529 1.579 RESID 35 (V): CB 33.022 33.022 31.794 1.228 RESID 35 (V): H 8.757 8.757 8.763 -0.006 RESID 36 (V): N 125.815 125.815 127.903 -2.088 RESID 36 (V): HA 4.856 4.856 4.312 0.544 RESID 36 (V): C 174.622 174.622 174.476 0.146 RESID 36 (V): CA 60.078 60.078 61.487 -1.409 RESID 36 (V): CB 35.605 35.605 32.355 3.251 RESID 36 (V): H 8.485 8.485 8.754 -0.269 RESID 37 (M): N 126.478 126.478 128.457 -1.979 RESID 37 (M): HA 5.383 5.383 5.118 0.265 RESID 37 (M): C 173.473 173.473 174.056 -0.583 RESID 37 (M): CA 53.661 53.661 53.859 -0.198 RESID 37 (M): CB 35.948 35.948 34.639 1.309 RESID 37 (M): H 8.694 8.694 9.001 -0.307 RESID 38 (L): N 124.275 124.275 124.998 -0.723 RESID 38 (L): HA 5.100 5.100 5.363 -0.263 RESID 38 (L): C 175.828 175.828 174.903 0.925 RESID 38 (L): CA 52.144 52.144 53.186 -1.042 RESID 38 (L): CB 42.898 42.898 46.409 -3.511 RESID 38 (L): H 9.181 9.181 9.035 0.146 RESID 39 (Q): N 124.390 124.390 121.100 3.290 RESID 39 (Q): HA 5.369 5.369 5.042 0.327 RESID 39 (Q): C 175.696 175.696 173.853 1.843 RESID 39 (Q): CA 54.025 54.025 54.008 0.017 RESID 39 (Q): CB 28.735 28.735 33.336 -4.601 RESID 39 (Q): H 8.325 8.325 8.042 0.283 RESID 40 (F): N 128.800 128.800 126.868 1.932 RESID 40 (F): HA 5.182 5.182 5.806 -0.624 RESID 40 (F): C 175.432 175.432 175.479 -0.047 RESID 40 (F): CA 59.370 59.370 56.910 2.460 RESID 40 (F): CB 39.256 39.256 40.858 -1.603 RESID 40 (F): H 8.899 8.899 8.522 0.377 RESID 41 (T): N 117.616 117.616 114.981 2.635 RESID 41 (T): HA 5.274 5.274 4.571 0.703 RESID 41 (T): C 170.795 170.795 171.927 -1.132 RESID 41 (T): CA 59.448 59.448 59.092 0.357 RESID 41 (T): CB 70.892 70.892 70.680 0.212 RESID 41 (T): H 8.589 8.589 8.719 -0.130 RESID 42 (A): N 122.005 122.005 120.520 1.485 RESID 42 (A): HA 4.162 4.162 4.680 -0.518 RESID 42 (A): C 177.618 177.618 176.691 0.927 RESID 42 (A): CA 52.454 52.454 50.480 1.974 RESID 42 (A): CB 20.704 20.704 21.540 -0.836 RESID 42 (A): H 7.201 7.201 7.592 -0.391 RESID 43 (S): N 117.426 117.426 117.213 0.213 RESID 43 (S): HA 1.542 1.542 3.966 -2.424 RESID 43 (S): C 174.845 174.845 175.251 -0.406 RESID 43 (S): CA 60.202 60.202 61.157 -0.955 RESID 43 (S): CB 63.040 63.040 63.411 -0.371 RESID 43 (S): H 9.472 9.472 9.296 0.176 RESID 44 (W): N 116.512 116.512 117.311 -0.799 RESID 44 (W): HA 4.495 4.495 4.806 -0.311 RESID 44 (W): C 176.297 176.297 175.726 0.571 RESID 44 (W): CA 53.405 53.405 54.269 -0.864 RESID 44 (W): CB 29.450 29.450 28.758 0.692 RESID 44 (W): H 6.345 6.345 7.046 -0.701 RESID 45 (C): N 125.015 125.015 122.156 2.859 RESID 45 (C): HA 4.501 4.501 4.311 0.190 RESID 45 (C): C 176.409 176.409 175.953 0.456 RESID 45 (C): CA 58.904 58.904 59.765 -0.861 RESID 45 (C): CB 28.203 28.203 26.841 1.362 RESID 45 (C): H 6.982 6.982 7.160 -0.178 RESID 46 (G): CA 47.225 47.225 46.976 0.249 RESID 47 (V): HA 3.804 3.804 3.821 -0.017 RESID 47 (V): CA 66.661 66.661 65.020 1.641 RESID 47 (V): CB 31.506 31.506 31.385 0.121 RESID 48 (C): HA 3.875 3.875 4.440 -0.565 RESID 48 (C): C 177.961 177.961 176.285 1.676 RESID 48 (C): CA 65.053 65.053 61.824 3.229 RESID 48 (C): CB 28.741 28.741 26.322 2.419 RESID 49 (R): N 115.039 115.039 119.043 -4.004 RESID 49 (R): HA 3.898 3.898 4.064 -0.166 RESID 49 (R): C 177.871 177.871 177.028 0.843 RESID 49 (R): CA 59.837 59.837 58.385 1.452 RESID 49 (R): CB 30.585 30.585 29.649 0.935 RESID 49 (R): H 7.658 7.658 7.556 0.102 RESID 50 (K): N 117.909 117.909 118.425 -0.516 RESID 50 (K): HA 4.098 4.098 4.090 0.008 RESID 50 (K): C 177.723 177.723 177.916 -0.193 RESID 50 (K): CA 58.198 58.198 58.711 -0.513 RESID 50 (K): CB 32.803 32.803 32.946 -0.143 RESID 50 (K): H 7.385 7.385 7.767 -0.382 RESID 51 (E): N 117.196 117.196 119.816 -2.620 RESID 51 (E): HA 3.453 3.453 3.662 -0.209 RESID 51 (E): C 179.194 179.194 179.078 0.116 RESID 51 (E): CA 57.754 57.754 58.982 -1.228 RESID 51 (E): CB 29.825 29.825 29.182 0.643 RESID 51 (E): H 7.764 7.764 7.471 0.293 RESID 52 (M): N 118.785 118.785 119.662 -0.877 RESID 52 (M): HA 3.979 3.979 4.677 -0.698 RESID 52 (M): C 174.346 174.346 177.361 -3.015 RESID 52 (M): CA 62.384 62.384 58.769 3.615 RESID 52 (M): CB 32.805 32.805 29.645 3.160 RESID 52 (M): H 8.100 8.100 8.890 -0.790 RESID 53 (P): HA 4.299 4.299 4.538 -0.239 RESID 53 (P): C 179.242 179.242 179.283 -0.041 RESID 53 (P): CA 65.708 65.708 65.527 0.181 RESID 53 (P): CB 31.570 31.570 31.205 0.365 RESID 54 (F): N 116.067 116.067 118.532 -2.465 RESID 54 (F): HA 4.372 4.372 4.304 0.068 RESID 54 (F): C 178.283 178.283 178.704 -0.421 RESID 54 (F): CA 61.249 61.249 62.314 -1.065 RESID 54 (F): CB 38.366 38.366 38.541 -0.174 RESID 54 (F): H 7.251 7.251 7.790 -0.539 RESID 55 (I): N 122.051 122.051 119.411 2.640 RESID 55 (I): HA 3.746 3.746 4.029 -0.283 RESID 55 (I): C 179.005 179.005 178.080 0.925 RESID 55 (I): CA 66.678 66.678 66.026 0.652 RESID 55 (I): CB 37.449 37.449 37.740 -0.291 RESID 55 (I): H 7.935 7.935 9.104 -1.169 RESID 56 (E): N 120.941 120.941 120.595 0.346 RESID 56 (E): HA 4.578 4.578 4.408 0.170 RESID 56 (E): C 177.034 177.034 179.000 -1.966 RESID 56 (E): CA 59.607 59.607 60.023 -0.416 RESID 56 (E): CB 29.640 29.640 29.561 0.078 RESID 56 (E): H 8.657 8.657 7.961 0.696 RESID 57 (K): N 114.712 114.712 119.229 -4.517 RESID 57 (K): HA 4.165 4.165 4.008 0.157 RESID 57 (K): C 177.831 177.831 178.886 -1.055 RESID 57 (K): CA 59.905 59.905 59.573 0.332 RESID 57 (K): CB 33.873 33.873 32.541 1.332 RESID 57 (K): H 7.719 7.719 8.367 -0.648 RESID 58 (D): N 114.953 114.953 115.793 -0.840 RESID 58 (D): HA 4.843 4.843 4.679 0.164 RESID 58 (D): C 176.515 176.515 177.307 -0.792 RESID 58 (D): CA 56.125 56.125 56.428 -0.304 RESID 58 (D): CB 42.087 42.087 42.801 -0.714 RESID 58 (D): H 8.783 8.783 8.402 0.381 RESID 59 (I): N 115.807 115.807 118.176 -2.369 RESID 59 (I): HA 4.268 4.268 4.222 0.046 RESID 59 (I): C 176.369 176.369 176.946 -0.577 RESID 59 (I): CA 63.757 63.757 62.902 0.855 RESID 59 (I): CB 40.396 40.396 39.514 0.882 RESID 59 (I): H 7.455 7.455 7.694 -0.239 RESID 60 (W): N 120.937 120.937 122.292 -1.355 RESID 60 (W): HA 4.727 4.727 4.396 0.331 RESID 60 (W): C 177.428 177.428 178.180 -0.752 RESID 60 (W): CA 60.644 60.644 60.778 -0.134 RESID 60 (W): CB 30.907 30.907 30.415 0.492 RESID 60 (W): H 9.012 9.012 8.634 0.378 RESID 61 (L): N 113.624 113.624 119.321 -5.697 RESID 61 (L): HA 3.572 3.572 3.833 -0.261 RESID 61 (L): C 179.473 179.473 178.750 0.723 RESID 61 (L): CA 57.569 57.569 58.441 -0.872 RESID 61 (L): CB 41.040 41.040 41.159 -0.119 RESID 61 (L): H 9.210 9.210 8.871 0.339 RESID 62 (K): N 112.991 112.991 116.617 -3.626 RESID 62 (K): HA 3.889 3.889 3.872 0.017 RESID 62 (K): C 178.111 178.111 177.648 0.463 RESID 62 (K): CA 56.667 56.667 58.488 -1.821 RESID 62 (K): CB 31.651 31.651 31.475 0.176 RESID 62 (K): H 6.216 6.216 7.834 -1.618 RESID 63 (H): N 114.656 114.656 114.227 0.429 RESID 63 (H): HA 4.943 4.943 4.637 0.306 RESID 63 (H): C 177.057 177.057 176.036 1.021 RESID 63 (H): CA 56.133 56.133 57.000 -0.867 RESID 63 (H): CB 33.235 33.235 32.043 1.192 RESID 63 (H): H 7.067 7.067 7.465 -0.398 RESID 64 (K): N 119.155 119.155 117.258 1.897 RESID 64 (K): HA 3.513 3.513 2.204 1.309 RESID 64 (K): C 177.074 177.074 176.987 0.087 RESID 64 (K): CA 59.166 59.166 58.813 0.353 RESID 64 (K): CB 28.740 28.740 30.214 -1.474 RESID 64 (K): H 8.114 8.114 8.141 -0.027 RESID 65 (D): N 117.882 117.882 118.156 -0.274 RESID 65 (D): HA 4.714 4.714 4.717 -0.003 RESID 65 (D): C 175.195 175.195 177.214 -2.019 RESID 65 (D): CA 54.204 54.204 54.823 -0.619 RESID 65 (D): CB 40.564 40.564 43.029 -2.465 RESID 65 (D): H 7.963 7.963 8.031 -0.068 RESID 66 (N): N 122.091 122.091 115.834 6.257 RESID 66 (N): HA 4.659 4.659 4.321 0.338 RESID 66 (N): C 176.046 176.046 174.836 1.210 RESID 66 (N): CA 52.799 52.799 54.129 -1.330 RESID 66 (N): CB 39.054 39.054 37.778 1.276 RESID 66 (N): H 8.184 8.184 8.305 -0.121 RESID 67 (A): N 128.893 128.893 115.959 12.934 RESID 67 (A): HA 4.295 4.295 4.052 0.243 RESID 67 (A): C 177.886 177.886 176.409 1.477 RESID 67 (A): CA 54.049 54.049 54.038 0.011 RESID 67 (A): CB 18.549 18.549 18.137 0.412 RESID 67 (A): H 8.806 8.806 8.576 0.230 RESID 68 (D): N 116.612 116.612 114.836 1.776 RESID 68 (D): HA 4.823 4.823 4.785 0.038 RESID 68 (D): C 173.310 173.310 174.750 -1.440 RESID 68 (D): CA 54.202 54.202 53.050 1.151 RESID 68 (D): CB 40.892 40.892 42.151 -1.259 RESID 68 (D): H 8.759 8.759 7.893 0.866 RESID 69 (F): N 119.640 119.640 121.891 -2.251 RESID 69 (F): HA 5.741 5.741 5.205 0.536 RESID 69 (F): C 173.860 173.860 172.993 0.867 RESID 69 (F): CA 56.192 56.192 56.368 -0.176 RESID 69 (F): CB 43.496 43.496 43.017 0.478 RESID 69 (F): H 7.912 7.912 8.150 -0.238 RESID 70 (A): N 130.226 130.226 127.721 2.505 RESID 70 (A): HA 4.321 4.321 4.666 -0.345 RESID 70 (A): C 171.945 171.945 174.127 -2.182 RESID 70 (A): CA 51.573 51.573 50.551 1.022 RESID 70 (A): CB 23.273 23.273 22.680 0.593 RESID 70 (A): H 8.298 8.298 8.423 -0.125 RESID 71 (L): N 122.090 122.090 123.723 -1.633 RESID 71 (L): HA 5.120 5.120 5.134 -0.014 RESID 71 (L): C 174.836 174.836 174.966 -0.130 RESID 71 (L): CA 53.348 53.348 54.032 -0.684 RESID 71 (L): CB 46.617 46.617 45.081 1.536 RESID 71 (L): H 7.217 7.217 8.571 -1.354 RESID 72 (I): N 123.189 123.189 124.912 -1.723 RESID 72 (I): HA 4.336 4.336 4.521 -0.185 RESID 72 (I): C 175.377 175.377 174.906 0.471 RESID 72 (I): CA 60.236 60.236 58.701 1.535 RESID 72 (I): CB 42.355 42.355 40.410 1.945 RESID 72 (I): H 8.211 8.211 9.023 -0.812 RESID 73 (G): N 114.189 114.189 115.159 -0.970 RESID 73 (G): C 172.626 172.626 172.538 0.088 RESID 73 (G): CA 44.213 44.213 43.925 0.288 RESID 73 (G): H 9.202 9.202 8.644 0.558 RESID 74 (I): N 126.577 126.577 125.913 0.664 RESID 74 (I): HA 3.873 3.873 4.830 -0.957 RESID 74 (I): C 174.792 174.792 174.506 0.286 RESID 74 (I): CA 61.660 61.660 59.986 1.674 RESID 74 (I): CB 37.394 37.394 39.953 -2.559 RESID 74 (I): H 9.279 9.279 9.156 0.123 RESID 75 (D): N 129.040 129.040 127.697 1.343 RESID 75 (D): HA 5.213 5.213 4.973 0.240 RESID 75 (D): C 175.696 175.696 177.035 -1.339 RESID 75 (D): CA 52.425 52.425 53.834 -1.409 RESID 75 (D): CB 41.673 41.673 43.554 -1.881 RESID 75 (D): H 8.592 8.592 8.621 -0.029 RESID 76 (R): N 128.762 128.762 125.325 3.437 RESID 76 (R): HA 4.346 4.346 3.844 0.502 RESID 76 (R): C 174.562 174.562 175.844 -1.282 RESID 76 (R): CA 58.885 58.885 59.291 -0.406 RESID 76 (R): CB 32.732 32.732 30.658 2.074 RESID 76 (R): H 8.842 8.842 8.722 0.120 RESID 77 (D): N 128.451 128.451 110.285 18.166 RESID 77 (D): HA 4.473 4.473 5.152 -0.679 RESID 77 (D): C 173.969 173.969 175.922 -1.953 RESID 77 (D): CA 56.139 56.139 53.572 2.567 RESID 77 (D): CB 42.541 42.541 41.935 0.606 RESID 77 (D): H 8.256 8.256 8.027 0.229 RESID 78 (E): N 114.796 114.796 121.841 -7.045 RESID 78 (E): HA 5.060 5.060 4.736 0.324 RESID 78 (E): C 174.225 174.225 174.484 -0.259 RESID 78 (E): CA 54.220 54.220 54.723 -0.503 RESID 78 (E): CB 32.842 32.842 30.098 2.744 RESID 78 (E): H 8.010 8.010 8.922 -0.912 RESID 79 (P): HA 4.579 4.579 4.450 0.129 RESID 79 (P): C 177.508 177.508 177.822 -0.314 RESID 79 (P): CA 62.067 62.067 62.494 -0.427 RESID 79 (P): CB 33.096 33.096 32.511 0.585 RESID 80 (L): N 122.209 122.209 120.752 1.457 RESID 80 (L): HA 3.927 3.927 3.913 0.014 RESID 80 (L): C 177.847 177.847 178.738 -0.891 RESID 80 (L): CA 59.188 59.188 59.299 -0.111 RESID 80 (L): CB 42.001 42.001 41.051 0.950 RESID 80 (L): H 8.943 8.943 8.430 0.513 RESID 81 (E): N 115.361 115.361 117.330 -1.969 RESID 81 (E): HA 3.999 3.999 4.057 -0.058 RESID 81 (E): C 180.044 180.044 178.891 1.153 RESID 81 (E): CA 60.552 60.552 59.041 1.511 RESID 81 (E): CB 28.723 28.723 28.313 0.410 RESID 81 (E): H 9.534 9.534 8.968 0.566 RESID 82 (K): N 118.582 118.582 119.955 -1.373 RESID 82 (K): HA 4.183 4.183 4.156 0.027 RESID 82 (K): C 179.226 179.226 178.516 0.710 RESID 82 (K): CA 58.248 58.248 57.897 0.351 RESID 82 (K): CB 32.912 32.912 32.021 0.891 RESID 82 (K): H 7.332 7.332 7.477 -0.145 RESID 83 (V): N 122.971 122.971 120.759 2.212 RESID 83 (V): HA 3.554 3.554 3.695 -0.141 RESID 83 (V): C 178.331 178.331 178.710 -0.379 RESID 83 (V): CA 67.063 67.063 66.852 0.211 RESID 83 (V): CB 31.497 31.497 31.423 0.074 RESID 83 (V): H 7.743 7.743 7.743 -0.000 RESID 84 (L): N 119.209 119.209 119.090 0.119 RESID 84 (L): HA 4.030 4.030 4.003 0.027 RESID 84 (L): C 180.647 180.647 178.742 1.905 RESID 84 (L): CA 57.975 57.975 58.145 -0.170 RESID 84 (L): CB 42.010 42.010 41.004 1.006 RESID 84 (L): H 8.706 8.706 8.734 -0.028 RESID 85 (A): N 120.801 120.801 121.213 -0.412 RESID 85 (A): HA 4.198 4.198 4.072 0.126 RESID 85 (A): C 180.253 180.253 179.253 1.000 RESID 85 (A): CA 54.947 54.947 54.537 0.410 RESID 85 (A): CB 17.973 17.973 18.444 -0.471 RESID 85 (A): H 7.440 7.440 7.381 0.059 RESID 86 (F): N 123.035 123.035 120.006 3.029 RESID 86 (F): HA 4.905 4.905 4.035 0.870 RESID 86 (F): C 179.015 179.015 177.198 1.817 RESID 86 (F): CA 56.648 56.648 61.167 -4.519 RESID 86 (F): CB 39.249 39.249 39.214 0.035 RESID 86 (F): H 8.040 8.040 8.630 -0.590 RESID 87 (A): N 123.932 123.932 122.349 1.583 RESID 87 (A): HA 3.480 3.480 3.783 -0.303 RESID 87 (A): C 179.800 179.800 178.942 0.858 RESID 87 (A): CA 55.183 55.183 55.206 -0.023 RESID 87 (A): CB 17.602 17.602 18.282 -0.680 RESID 87 (A): H 8.453 8.453 8.213 0.240 RESID 88 (K): N 116.535 116.535 115.597 0.938 RESID 88 (K): HA 4.030 4.030 3.970 0.060 RESID 88 (K): C 179.562 179.562 177.581 1.981 RESID 88 (K): CA 59.063 59.063 58.611 0.452 RESID 88 (K): CB 32.466 32.466 32.020 0.446 RESID 88 (K): H 7.664 7.664 7.640 0.024 RESID 89 (S): N 113.619 113.619 113.941 -0.322 RESID 89 (S): HA 4.271 4.271 4.681 -0.410 RESID 89 (S): C 177.004 177.004 173.867 3.137 RESID 89 (S): CA 61.139 61.139 58.933 2.206 RESID 89 (S): CB 63.327 63.327 64.126 -0.799 RESID 89 (S): H 8.417 8.417 7.624 0.793 RESID 90 (T): N 109.601 109.601 111.406 -1.805 RESID 90 (T): HA 4.287 4.287 4.356 -0.069 RESID 90 (T): C 176.074 176.074 174.773 1.301 RESID 90 (T): CA 62.926 62.926 60.675 2.251 RESID 90 (T): CB 70.563 70.563 69.369 1.194 RESID 90 (T): H 7.710 7.710 7.349 0.361 RESID 91 (G): N 110.243 110.243 111.088 -0.845 RESID 91 (G): C 174.815 174.815 174.203 0.612 RESID 91 (G): CA 46.042 46.042 45.539 0.503 RESID 91 (G): H 7.609 7.609 7.610 -0.001 RESID 92 (V): N 112.099 112.099 120.024 -7.925 RESID 92 (V): HA 4.309 4.309 3.890 0.419 RESID 92 (V): C 178.372 178.372 175.269 3.103 RESID 92 (V): CA 60.696 60.696 61.047 -0.351 RESID 92 (V): CB 32.337 32.337 30.148 2.189 RESID 92 (V): H 7.046 7.046 7.951 -0.905 RESID 93 (T): N 114.289 114.289 121.622 -7.333 RESID 93 (T): HA 4.457 4.457 4.205 0.252 RESID 93 (T): C 175.115 175.115 173.630 1.485 RESID 93 (T): CA 61.280 61.280 63.307 -2.027 RESID 93 (T): CB 70.314 70.314 69.634 0.680 RESID 93 (T): H 10.844 10.844 8.136 2.708 RESID 94 (Y): N 122.050 122.050 119.067 2.983 RESID 94 (Y): HA 3.740 3.740 3.682 0.058 RESID 94 (Y): C 171.563 171.563 173.252 -1.689 RESID 94 (Y): CA 53.080 53.080 52.271 0.809 RESID 94 (Y): CB 34.195 34.195 36.413 -2.217 RESID 94 (Y): H 6.391 6.391 6.892 -0.501 RESID 95 (P): HA 4.105 4.105 4.287 -0.182 RESID 95 (P): C 175.152 175.152 175.553 -0.401 RESID 95 (P): CA 63.799 63.799 62.862 0.937 RESID 95 (P): CB 32.919 32.919 32.337 0.582 RESID 96 (L): N 122.325 122.325 122.365 -0.040 RESID 96 (L): HA 5.143 5.143 5.203 -0.060 RESID 96 (L): C 176.072 176.072 176.515 -0.443 RESID 96 (L): CA 52.794 52.794 53.463 -0.669 RESID 96 (L): CB 45.567 45.567 45.425 0.142 RESID 96 (L): H 8.256 8.256 8.440 -0.184 RESID 97 (G): N 107.295 107.295 107.696 -0.401 RESID 97 (G): C 171.546 171.546 172.311 -0.765 RESID 97 (G): CA 44.069 44.069 43.652 0.417 RESID 97 (G): H 9.177 9.177 9.142 0.035 RESID 98 (L): N 118.550 118.550 118.644 -0.094 RESID 98 (L): HA 4.872 4.872 4.737 0.135 RESID 98 (L): C 176.132 176.132 174.672 1.460 RESID 98 (L): CA 54.460 54.460 53.798 0.662 RESID 98 (L): CB 43.567 43.567 43.199 0.368 RESID 98 (L): H 8.106 8.106 8.196 -0.090 RESID 99 (D): N 118.061 118.061 122.193 -4.132 RESID 99 (D): HA 5.403 5.403 5.112 0.291 RESID 99 (D): C 175.069 175.069 174.652 0.417 RESID 99 (D): CA 51.057 51.057 50.248 0.809 RESID 99 (D): CB 42.069 42.069 42.166 -0.097 RESID 99 (D): H 8.481 8.481 8.291 0.190 RESID 100 (P): HA 4.564 4.564 4.256 0.308 RESID 100 (P): C 179.600 179.600 176.963 2.637 RESID 100 (P): CA 64.020 64.020 63.517 0.503 RESID 100 (P): CB 31.455 31.455 30.729 0.726 RESID 101 (G): N 114.780 114.780 110.703 4.077 RESID 101 (G): C 173.600 173.600 174.195 -0.595 RESID 101 (G): CA 46.175 46.175 44.948 1.227 RESID 101 (G): H 9.045 9.045 7.941 1.104 RESID 102 (A): N 117.089 117.089 120.407 -3.318 RESID 102 (A): HA 4.376 4.376 4.241 0.135 RESID 102 (A): C 175.955 175.955 177.160 -1.205 RESID 102 (A): CA 52.693 52.693 52.795 -0.102 RESID 102 (A): CB 18.256 18.256 17.241 1.015 RESID 102 (A): H 8.257 8.257 7.995 0.262 RESID 103 (D): N 118.691 118.691 119.904 -1.213 RESID 103 (D): HA 4.444 4.444 4.542 -0.098 RESID 103 (D): C 179.021 179.021 178.062 0.959 RESID 103 (D): CA 57.935 57.935 57.141 0.794 RESID 103 (D): CB 41.368 41.368 41.363 0.005 RESID 103 (D): H 6.739 6.739 8.605 -1.866 RESID 104 (I): N 126.075 126.075 121.005 5.070 RESID 104 (I): HA 3.682 3.682 3.924 -0.242 RESID 104 (I): C 179.321 179.321 177.838 1.483 RESID 104 (I): CA 66.522 66.522 63.100 3.422 RESID 104 (I): CB 36.754 36.754 37.185 -0.431 RESID 104 (I): H 11.476 11.476 8.618 2.858 RESID 105 (F): N 124.513 124.513 120.264 4.249 RESID 105 (F): HA 3.646 3.646 3.861 -0.215 RESID 105 (F): C 177.818 177.818 176.811 1.007 RESID 105 (F): CA 62.948 62.948 61.643 1.305 RESID 105 (F): CB 38.350 38.350 38.996 -0.646 RESID 105 (F): H 9.473 9.473 9.378 0.095 RESID 106 (A): N 115.835 115.835 120.055 -4.220 RESID 106 (A): HA 4.927 4.927 4.431 0.496 RESID 106 (A): C 179.271 179.271 178.585 0.686 RESID 106 (A): CA 52.672 52.672 54.001 -1.329 RESID 106 (A): CB 19.093 19.093 18.628 0.465 RESID 106 (A): H 8.418 8.418 7.518 0.900 RESID 107 (K): N 116.823 116.823 116.021 0.802 RESID 107 (K): HA 4.145 4.145 4.102 0.043 RESID 107 (K): C 176.006 176.006 176.950 -0.944 RESID 107 (K): CA 57.980 57.980 57.940 0.040 RESID 107 (K): CB 33.041 33.041 32.535 0.506 RESID 107 (K): H 8.106 8.106 7.621 0.485 RESID 108 (Y): N 114.793 114.793 115.487 -0.694 RESID 108 (Y): HA 4.311 4.311 4.476 -0.165 RESID 108 (Y): C 176.010 176.010 174.034 1.976 RESID 108 (Y): CA 59.270 59.270 58.717 0.553 RESID 108 (Y): CB 40.965 40.965 41.040 -0.075 RESID 108 (Y): H 7.811 7.811 7.384 0.427 RESID 109 (A): N 125.709 125.709 118.281 7.428 RESID 109 (A): HA 4.760 4.760 4.537 0.223 RESID 109 (A): C 174.711 174.711 174.621 0.090 RESID 109 (A): CA 50.276 50.276 51.239 -0.963 RESID 109 (A): CB 21.924 21.924 20.241 1.683 RESID 109 (A): H 8.595 8.595 7.482 1.113 RESID 110 (L): N 117.834 117.834 118.577 -0.743 RESID 110 (L): HA 4.137 4.137 4.231 -0.094 RESID 110 (L): C 179.153 179.153 178.496 0.657 RESID 110 (L): CA 55.164 55.164 55.231 -0.067 RESID 110 (L): CB 42.292 42.292 42.328 -0.036 RESID 110 (L): H 7.814 7.814 8.317 -0.503 RESID 111 (R): N 119.787 119.787 121.057 -1.270 RESID 111 (R): HA 3.916 3.916 4.462 -0.546 RESID 111 (R): C 176.962 176.962 176.849 0.113 RESID 111 (R): CA 60.538 60.538 59.221 1.317 RESID 111 (R): CB 30.424 30.424 30.510 -0.086 RESID 111 (R): H 8.655 8.655 8.740 -0.085 RESID 112 (D): N 113.338 113.338 116.679 -3.341 RESID 112 (D): HA 4.662 4.662 4.795 -0.133 RESID 112 (D): C 176.387 176.387 175.606 0.781 RESID 112 (D): CA 52.833 52.833 53.915 -1.082 RESID 112 (D): CB 40.135 40.135 40.262 -0.127 RESID 112 (D): H 8.205 8.205 8.378 -0.173 RESID 113 (A): N 122.885 122.885 122.580 0.305 RESID 113 (A): HA 4.347 4.347 4.661 -0.314 RESID 113 (A): C 177.740 177.740 177.841 -0.101 RESID 113 (A): CA 51.983 51.983 51.631 0.352 RESID 113 (A): CB 20.558 20.558 20.771 -0.213 RESID 113 (A): H 7.919 7.919 7.339 0.580 RESID 114 (G): CA 45.480 45.480 44.523 0.957 RESID 115 (I): N 122.165 122.165 122.451 -0.286 RESID 115 (I): HA 4.119 4.119 4.311 -0.192 RESID 115 (I): CA 60.788 60.788 61.689 -0.901 RESID 115 (I): CB 39.651 39.651 38.670 0.980 RESID 115 (I): H 8.253 8.253 8.452 -0.199 RESID 116 (T): N 110.198 110.198 116.710 -6.512 RESID 116 (T): HA 4.101 4.101 4.268 -0.167 RESID 116 (T): CA 62.947 62.947 62.749 0.197 RESID 116 (T): CB 69.031 69.031 67.647 1.384 RESID 116 (T): H 7.033 7.033 7.936 -0.903 RESID 117 (R): N 130.624 130.624 122.321 8.303 RESID 117 (R): HA 4.997 4.997 4.897 0.100 RESID 117 (R): C 173.296 173.296 174.023 -0.727 RESID 117 (R): CA 56.468 56.468 55.436 1.032 RESID 117 (R): CB 31.949 31.949 32.799 -0.850 RESID 117 (R): H 8.250 8.250 7.953 0.297 RESID 118 (N): N 118.226 118.226 122.395 -4.169 RESID 118 (N): HA 6.127 6.127 5.472 0.655 RESID 118 (N): C 173.805 173.805 173.994 -0.189 RESID 118 (N): CA 51.759 51.759 52.447 -0.688 RESID 118 (N): CB 41.892 41.892 40.720 1.172 RESID 118 (N): H 7.730 7.730 8.445 -0.715 RESID 119 (V): N 120.477 120.477 123.460 -2.983 RESID 119 (V): HA 4.766 4.766 4.940 -0.174 RESID 119 (V): C 173.809 173.809 174.194 -0.385 RESID 119 (V): CA 60.808 60.808 60.822 -0.014 RESID 119 (V): CB 35.887 35.887 33.347 2.540 RESID 119 (V): H 9.269 9.269 9.259 0.010 RESID 120 (L): N 128.017 128.017 130.613 -2.596 RESID 120 (L): HA 5.350 5.350 4.985 0.365 RESID 120 (L): C 174.606 174.606 174.787 -0.181 RESID 120 (L): CA 53.563 53.563 53.599 -0.036 RESID 120 (L): CB 46.211 46.211 44.382 1.829 RESID 120 (L): H 8.829 8.829 8.570 0.259 RESID 121 (I): N 131.629 131.629 127.665 3.964 RESID 121 (I): HA 4.799 4.799 4.651 0.148 RESID 121 (I): C 174.731 174.731 175.416 -0.685 RESID 121 (I): CA 60.450 60.450 60.567 -0.117 RESID 121 (I): CB 41.651 41.651 39.329 2.322 RESID 121 (I): H 9.659 9.659 9.270 0.389 RESID 122 (D): N 124.197 124.197 126.243 -2.046 RESID 122 (D): HA 4.513 4.513 4.703 -0.190 RESID 122 (D): C 177.586 177.586 177.007 0.579 RESID 122 (D): CA 52.442 52.442 53.362 -0.920 RESID 122 (D): CB 41.476 41.476 42.317 -0.841 RESID 122 (D): H 9.128 9.128 8.994 0.134 RESID 123 (R): N 113.396 113.396 119.904 -6.508 RESID 123 (R): HA 4.186 4.186 4.297 -0.111 RESID 123 (R): C 178.717 178.717 177.593 1.124 RESID 123 (R): CA 58.243 58.243 58.918 -0.675 RESID 123 (R): CB 30.783 30.783 30.521 0.262 RESID 123 (R): H 7.870 7.870 8.748 -0.878 RESID 124 (E): N 117.427 117.427 117.048 0.379 RESID 124 (E): HA 4.310 4.310 4.302 0.008 RESID 124 (E): C 176.034 176.034 176.642 -0.608 RESID 124 (E): CA 56.164 56.164 55.594 0.570 RESID 124 (E): CB 30.541 30.541 29.774 0.767 RESID 124 (E): H 8.155 8.155 8.673 -0.518 RESID 125 (G): N 105.681 105.681 108.276 -2.595 RESID 125 (G): C 174.204 174.204 173.870 0.334 RESID 125 (G): CA 45.160 45.160 45.574 -0.414 RESID 125 (G): H 8.094 8.094 7.971 0.123 RESID 126 (K): N 122.326 122.326 119.893 2.433 RESID 126 (K): HA 4.647 4.647 5.078 -0.431 RESID 126 (K): C 176.390 176.390 175.858 0.532 RESID 126 (K): CA 55.393 55.393 54.407 0.986 RESID 126 (K): CB 33.569 33.569 35.267 -1.698 RESID 126 (K): H 8.502 8.502 8.736 -0.234 RESID 127 (I): N 121.946 121.946 124.661 -2.715 RESID 127 (I): HA 4.048 4.048 4.391 -0.343 RESID 127 (I): C 177.735 177.735 176.288 1.447 RESID 127 (I): CA 63.200 63.200 62.674 0.526 RESID 127 (I): CB 38.106 38.106 37.859 0.246 RESID 127 (I): H 8.739 8.739 9.085 -0.346 RESID 128 (V): N 122.026 122.026 123.337 -1.311 RESID 128 (V): HA 4.695 4.695 4.383 0.312 RESID 128 (V): C 175.968 175.968 175.267 0.701 RESID 128 (V): CA 61.535 61.535 61.447 0.089 RESID 128 (V): CB 33.996 33.996 32.712 1.284 RESID 128 (V): H 9.397 9.397 8.586 0.811 RESID 129 (K): N 121.635 121.635 121.221 0.414 RESID 129 (K): HA 4.359 4.359 4.506 -0.147 RESID 129 (K): C 172.896 172.896 174.129 -1.233 RESID 129 (K): CA 57.322 57.322 54.986 2.336 RESID 129 (K): CB 36.802 36.802 34.713 2.089 RESID 129 (K): H 7.708 7.708 7.481 0.227 RESID 130 (L): N 126.219 126.219 127.594 -1.375 RESID 130 (L): HA 5.140 5.140 4.780 0.360 RESID 130 (L): C 176.956 176.956 177.035 -0.079 RESID 130 (L): CA 53.572 53.572 53.358 0.214 RESID 130 (L): CB 44.700 44.700 40.866 3.834 RESID 130 (L): H 8.301 8.301 8.505 -0.204 RESID 131 (T): N 113.484 113.484 120.223 -6.739 RESID 131 (T): HA 5.136 5.136 4.459 0.677 RESID 131 (T): C 175.492 175.492 174.110 1.382 RESID 131 (T): CA 61.033 61.033 61.647 -0.614 RESID 131 (T): CB 70.922 70.922 70.054 0.868 RESID 131 (T): H 9.298 9.298 9.016 0.282 RESID 132 (R): HA 5.150 5.150 4.624 0.526 RESID 132 (R): CA 55.585 55.585 55.358 0.227 RESID 132 (R): CB 33.035 33.035 29.139 3.896 RESID 133 (L): N 118.967 118.967 119.531 -0.564 RESID 133 (L): HA 4.302 4.302 3.932 0.370 RESID 133 (L): CA 56.200 56.200 56.202 -0.002 RESID 133 (L): CB 41.616 41.616 41.042 0.574 RESID 133 (L): H 8.167 8.167 8.268 -0.101 RESID 134 (Y): N 124.816 124.816 122.540 2.276 RESID 134 (Y): HA 4.963 4.963 4.478 0.485 RESID 134 (Y): CA 57.154 57.154 57.476 -0.322 RESID 134 (Y): CB 38.948 38.948 37.977 0.971 RESID 134 (Y): H 7.805 7.805 8.203 -0.398 RESID 135 (N): HA 4.415 4.415 4.699 -0.284 RESID 135 (N): CA 51.995 51.995 51.878 0.117 RESID 135 (N): CB 40.521 40.521 40.333 0.188 RESID 136 (E): HA 3.694 3.694 3.446 0.248 RESID 136 (E): C 178.797 178.797 178.204 0.593 RESID 136 (E): CA 61.052 61.052 60.242 0.810 RESID 136 (E): CB 29.353 29.353 29.015 0.338 RESID 137 (E): N 120.717 120.717 118.346 2.371 RESID 137 (E): HA 4.176 4.176 4.145 0.031 RESID 137 (E): C 179.707 179.707 178.960 0.747 RESID 137 (E): CA 59.800 59.800 58.964 0.836 RESID 137 (E): CB 29.284 29.284 28.871 0.413 RESID 137 (E): H 8.364 8.364 8.494 -0.130 RESID 138 (E): N 122.448 122.448 120.794 1.654 RESID 138 (E): HA 4.190 4.190 4.087 0.103 RESID 138 (E): C 179.927 179.927 178.323 1.604 RESID 138 (E): CA 59.129 59.129 59.099 0.030 RESID 138 (E): CB 30.064 30.064 28.802 1.262 RESID 138 (E): H 8.448 8.448 8.213 0.235 RESID 139 (F): N 122.454 122.454 119.960 2.494 RESID 139 (F): HA 4.171 4.171 4.141 0.030 RESID 139 (F): C 177.370 177.370 176.813 0.557 RESID 139 (F): CA 62.690 62.690 61.439 1.251 RESID 139 (F): CB 39.579 39.579 38.949 0.630 RESID 139 (F): H 8.895 8.895 8.384 0.511 RESID 140 (A): N 120.155 120.155 121.430 -1.275 RESID 140 (A): HA 4.100 4.100 3.858 0.242 RESID 140 (A): C 181.270 181.270 179.444 1.826 RESID 140 (A): CA 55.203 55.203 55.402 -0.199 RESID 140 (A): CB 17.716 17.716 17.904 -0.188 RESID 140 (A): H 8.240 8.240 7.789 0.451 RESID 141 (S): N 114.095 114.095 115.165 -1.070 RESID 141 (S): HA 4.267 4.267 4.145 0.122 RESID 141 (S): C 176.895 176.895 176.446 0.449 RESID 141 (S): CA 61.291 61.291 62.230 -0.939 RESID 141 (S): CB 62.690 62.690 63.017 -0.327 RESID 141 (S): H 7.835 7.835 8.019 -0.184 RESID 142 (L): N 126.764 126.764 122.833 3.931 RESID 142 (L): HA 3.908 3.908 4.009 -0.101 RESID 142 (L): C 176.876 176.876 177.837 -0.961 RESID 142 (L): CA 58.757 58.757 57.934 0.823 RESID 142 (L): CB 41.653 41.653 41.584 0.069 RESID 142 (L): H 7.833 7.833 7.813 0.020 RESID 143 (V): N 119.066 119.066 119.279 -0.213 RESID 143 (V): HA 3.174 3.174 3.371 -0.197 RESID 143 (V): C 178.479 178.479 178.036 0.443 RESID 143 (V): CA 66.864 66.864 67.439 -0.575 RESID 143 (V): CB 32.350 32.350 31.198 1.153 RESID 143 (V): H 8.010 8.010 8.044 -0.034 RESID 144 (Q): N 118.170 118.170 117.703 0.467 RESID 144 (Q): HA 4.028 4.028 3.864 0.164 RESID 144 (Q): C 178.335 178.335 178.268 0.067 RESID 144 (Q): CA 59.591 59.591 59.121 0.470 RESID 144 (Q): CB 32.906 32.906 28.342 4.564 RESID 144 (Q): H 7.935 7.935 7.732 0.203 RESID 145 (Q): N 119.839 119.839 120.198 -0.359 RESID 145 (Q): HA 4.029 4.029 4.009 0.020 RESID 145 (Q): C 178.686 178.686 178.537 0.149 RESID 145 (Q): CA 59.270 59.270 59.005 0.265 RESID 145 (Q): CB 27.587 27.587 28.581 -0.994 RESID 145 (Q): H 7.986 7.986 8.015 -0.029 RESID 146 (I): N 119.900 119.900 120.308 -0.408 RESID 146 (I): HA 3.345 3.345 3.548 -0.203 RESID 146 (I): C 177.393 177.393 177.971 -0.578 RESID 146 (I): CA 66.902 66.902 65.220 1.682 RESID 146 (I): CB 38.281 38.281 37.540 0.741 RESID 146 (I): H 8.171 8.171 8.629 -0.458 RESID 147 (N): N 116.163 116.163 117.567 -1.404 RESID 147 (N): HA 4.196 4.196 4.313 -0.117 RESID 147 (N): C 179.035 179.035 177.357 1.678 RESID 147 (N): CA 56.348 56.348 56.107 0.241 RESID 147 (N): CB 38.062 38.062 38.000 0.062 RESID 147 (N): H 7.896 7.896 8.022 -0.126 RESID 148 (E): N 118.645 118.645 118.937 -0.292 RESID 148 (E): HA 3.970 3.970 4.281 -0.311 RESID 148 (E): C 179.964 179.964 178.348 1.616 RESID 148 (E): CA 59.340 59.340 57.714 1.626 RESID 148 (E): CB 29.572 29.572 29.610 -0.038 RESID 148 (E): H 8.311 8.311 7.625 0.686 RESID 149 (M): N 119.218 119.218 119.416 -0.198 RESID 149 (M): HA 4.140 4.140 4.126 0.014 RESID 149 (M): C 179.419 179.419 178.393 1.026 RESID 149 (M): CA 59.040 59.040 57.888 1.152 RESID 149 (M): CB 35.293 35.293 31.979 3.314 RESID 149 (M): H 8.527 8.527 8.133 0.394 RESID 150 (L): N 118.078 118.078 116.213 1.865 RESID 150 (L): HA 4.245 4.245 4.022 0.223 RESID 150 (L): C 178.141 178.141 179.210 -1.069 RESID 150 (L): CA 55.824 55.824 57.666 -1.842 RESID 150 (L): CB 41.533 41.533 41.197 0.336 RESID 150 (L): H 7.917 7.917 7.823 0.094 RESID 151 (K): N 120.096 120.096 116.047 4.049 RESID 151 (K): HA 4.181 4.181 4.196 -0.015 RESID 151 (K): C 177.029 177.029 177.319 -0.290 RESID 151 (K): CA 57.490 57.490 55.079 2.411 RESID 151 (K): CB 32.921 32.921 32.398 0.523 RESID 151 (K): H 7.466 7.466 7.524 -0.058 RESID 152 (E): N 120.188 120.188 118.788 1.400 RESID 152 (E): HA 4.264 4.264 3.734 0.530 RESID 152 (E): C 177.259 177.259 177.067 0.192 RESID 152 (E): CA 57.070 57.070 58.201 -1.131 RESID 152 (E): CB 30.385 30.385 28.555 1.830 RESID 152 (E): H 7.820 7.820 8.438 -0.618 RESID 153 (G): N 109.046 109.046 107.372 1.674 RESID 153 (G): C 174.204 174.204 174.219 -0.015 RESID 153 (G): CA 45.327 45.327 45.497 -0.170 RESID 153 (G): H 8.278 8.278 8.710 -0.432 RESID 158 (H): HA 4.606 4.606 4.570 0.036 RESID 158 (H): C 174.423 174.423 173.616 0.807 RESID 158 (H): CA 56.235 56.235 56.128 0.107 RESID 158 (H): CB 31.028 31.028 31.263 -0.235 N HA C CA CB H RESID 4 (G): ----- ----- -0.040 0.974 ----- ----- RESID 5 (Y): -4.262 0.413 0.945 0.859 0.965 0.015 RESID 6 (I): -3.838 0.106 0.437 -0.226 -0.706 0.767 RESID 7 (V): -7.266 0.245 -1.029 -1.686 1.317 -0.504 RESID 8 (R): -6.721 -0.115 -0.048 0.304 0.735 -0.525 RESID 9 (I): -2.037 -0.501 0.189 -0.491 -0.047 -0.290 RESID 10 (G): -0.607 ----- 0.075 0.151 ----- 0.017 RESID 11 (E): -1.903 -0.035 0.500 -0.566 0.859 -0.126 RESID 12 (M): -1.763 0.021 0.695 -1.089 -2.588 0.035 RESID 13 (A): 1.747 -0.180 0.433 0.548 -0.621 -0.095 RESID 14 (P): ----- -0.084 0.222 0.742 0.825 ----- RESID 15 (D): 0.719 0.249 0.904 -1.258 -0.381 -0.077 RESID 16 (F): -4.025 -0.029 -1.002 0.323 -1.160 0.284 RESID 17 (T): -2.156 0.389 -1.305 0.005 2.090 -0.167 RESID 18 (I): 0.205 0.444 -1.820 -0.835 2.759 0.837 RESID 19 (T): -0.233 -0.033 -0.354 0.267 0.313 0.329 RESID 20 (L): -2.330 0.394 1.574 -0.742 -0.311 0.121 RESID 21 (T): -4.400 -0.191 -0.297 -0.627 0.084 0.090 RESID 22 (D): -1.230 -0.053 1.142 -0.282 0.694 -0.284 RESID 23 (G): -0.536 ----- 0.948 -0.478 ----- 0.201 RESID 24 (K): 1.614 -0.261 -0.298 2.690 0.140 -0.272 RESID 25 (Q): -5.314 0.324 1.096 -0.826 1.829 -0.382 RESID 26 (V): -3.696 -0.049 0.262 1.120 -0.162 0.115 RESID 27 (T): 0.312 0.550 0.704 -0.495 1.120 -0.078 RESID 28 (L): 8.267 -0.159 1.993 2.130 -2.109 0.043 RESID 29 (S): 1.777 -0.193 2.285 0.053 -1.783 0.849 RESID 30 (S): 3.783 0.120 0.192 0.520 -0.487 0.289 RESID 31 (L): 1.968 -0.138 -0.868 -0.483 -0.817 0.192 RESID 32 (R): -0.419 0.514 -0.145 -0.436 -0.869 -0.481 RESID 33 (G): 3.342 ----- -0.474 -1.050 ----- 0.617 RESID 34 (K): 0.050 -0.170 -0.564 0.499 -1.522 0.628 RESID 35 (V): 2.964 -0.244 0.362 1.579 1.228 -0.006 RESID 36 (V): -2.088 0.544 0.146 -1.409 3.251 -0.269 RESID 37 (M): -1.979 0.265 -0.583 -0.198 1.309 -0.307 RESID 38 (L): -0.723 -0.263 0.925 -1.042 -3.511 0.146 RESID 39 (Q): 3.290 0.327 1.843 0.017 -4.601 0.283 RESID 40 (F): 1.932 -0.624 -0.047 2.460 -1.603 0.377 RESID 41 (T): 2.635 0.703 -1.132 0.357 0.212 -0.130 RESID 42 (A): 1.485 -0.518 0.927 1.974 -0.836 -0.391 RESID 43 (S): 0.213 -2.424 -0.406 -0.955 -0.371 0.176 RESID 44 (W): -0.799 -0.311 0.571 -0.864 0.692 -0.701 RESID 45 (C): 2.859 0.190 0.456 -0.861 1.362 -0.178 RESID 46 (G): ----- ----- ----- 0.249 ----- ----- RESID 47 (V): ----- -0.017 ----- 1.641 0.121 ----- RESID 48 (C): ----- -0.565 1.676 3.229 2.419 ----- RESID 49 (R): -4.004 -0.166 0.843 1.452 0.935 0.102 RESID 50 (K): -0.516 0.008 -0.193 -0.513 -0.143 -0.382 RESID 51 (E): -2.620 -0.209 0.116 -1.228 0.643 0.293 RESID 52 (M): -0.877 -0.698 -3.015 3.615 3.160 -0.790 RESID 53 (P): ----- -0.239 -0.041 0.181 0.365 ----- RESID 54 (F): -2.465 0.068 -0.421 -1.065 -0.174 -0.539 RESID 55 (I): 2.640 -0.283 0.925 0.652 -0.291 -1.169 RESID 56 (E): 0.346 0.170 -1.966 -0.416 0.078 0.696 RESID 57 (K): -4.517 0.157 -1.055 0.332 1.332 -0.648 RESID 58 (D): -0.840 0.164 -0.792 -0.304 -0.714 0.381 RESID 59 (I): -2.369 0.046 -0.577 0.855 0.882 -0.239 RESID 60 (W): -1.355 0.331 -0.752 -0.134 0.492 0.378 RESID 61 (L): -5.697 -0.261 0.723 -0.872 -0.119 0.339 RESID 62 (K): -3.626 0.017 0.463 -1.821 0.176 -1.618 RESID 63 (H): 0.429 0.306 1.021 -0.867 1.192 -0.398 RESID 64 (K): 1.897 1.309 0.087 0.353 -1.474 -0.027 RESID 65 (D): -0.274 -0.003 -2.019 -0.619 -2.465 -0.068 RESID 66 (N): 6.257 0.338 1.210 -1.330 1.276 -0.121 RESID 67 (A): 12.934 0.243 1.477 0.011 0.412 0.230 RESID 68 (D): 1.776 0.038 -1.440 1.151 -1.259 0.866 RESID 69 (F): -2.251 0.536 0.867 -0.176 0.478 -0.238 RESID 70 (A): 2.505 -0.345 -2.182 1.022 0.593 -0.125 RESID 71 (L): -1.633 -0.014 -0.130 -0.684 1.536 -1.354 RESID 72 (I): -1.723 -0.185 0.471 1.535 1.945 -0.812 RESID 73 (G): -0.970 ----- 0.088 0.288 ----- 0.558 RESID 74 (I): 0.664 -0.957 0.286 1.674 -2.559 0.123 RESID 75 (D): 1.343 0.240 -1.339 -1.409 -1.881 -0.029 RESID 76 (R): 3.437 0.502 -1.282 -0.406 2.074 0.120 RESID 77 (D): 18.166 -0.679 -1.953 2.567 0.606 0.229 RESID 78 (E): -7.045 0.324 -0.259 -0.503 2.744 -0.912 RESID 79 (P): ----- 0.129 -0.314 -0.427 0.585 ----- RESID 80 (L): 1.457 0.014 -0.891 -0.111 0.950 0.513 RESID 81 (E): -1.969 -0.058 1.153 1.511 0.410 0.566 RESID 82 (K): -1.373 0.027 0.710 0.351 0.891 -0.145 RESID 83 (V): 2.212 -0.141 -0.379 0.211 0.074 -0.000 RESID 84 (L): 0.119 0.027 1.905 -0.170 1.006 -0.028 RESID 85 (A): -0.412 0.126 1.000 0.410 -0.471 0.059 RESID 86 (F): 3.029 0.870 1.817 -4.519 0.035 -0.590 RESID 87 (A): 1.583 -0.303 0.858 -0.023 -0.680 0.240 RESID 88 (K): 0.938 0.060 1.981 0.452 0.446 0.024 RESID 89 (S): -0.322 -0.410 3.137 2.206 -0.799 0.793 RESID 90 (T): -1.805 -0.069 1.301 2.251 1.194 0.361 RESID 91 (G): -0.845 ----- 0.612 0.503 ----- -0.001 RESID 92 (V): -7.925 0.419 3.103 -0.351 2.189 -0.905 RESID 93 (T): -7.333 0.252 1.485 -2.027 0.680 2.708 RESID 94 (Y): 2.983 0.058 -1.689 0.809 -2.217 -0.501 RESID 95 (P): ----- -0.182 -0.401 0.937 0.582 ----- RESID 96 (L): -0.040 -0.060 -0.443 -0.669 0.142 -0.184 RESID 97 (G): -0.401 ----- -0.765 0.417 ----- 0.035 RESID 98 (L): -0.094 0.135 1.460 0.662 0.368 -0.090 RESID 99 (D): -4.132 0.291 0.417 0.809 -0.097 0.190 RESID 100 (P): ----- 0.308 2.637 0.503 0.726 ----- RESID 101 (G): 4.077 ----- -0.595 1.227 ----- 1.104 RESID 102 (A): -3.318 0.135 -1.205 -0.102 1.015 0.262 RESID 103 (D): -1.213 -0.098 0.959 0.794 0.005 -1.866 RESID 104 (I): 5.070 -0.242 1.483 3.422 -0.431 2.858 RESID 105 (F): 4.249 -0.215 1.007 1.305 -0.646 0.095 RESID 106 (A): -4.220 0.496 0.686 -1.329 0.465 0.900 RESID 107 (K): 0.802 0.043 -0.944 0.040 0.506 0.485 RESID 108 (Y): -0.694 -0.165 1.976 0.553 -0.075 0.427 RESID 109 (A): 7.428 0.223 0.090 -0.963 1.683 1.113 RESID 110 (L): -0.743 -0.094 0.657 -0.067 -0.036 -0.503 RESID 111 (R): -1.270 -0.546 0.113 1.317 -0.086 -0.085 RESID 112 (D): -3.341 -0.133 0.781 -1.082 -0.127 -0.173 RESID 113 (A): 0.305 -0.314 -0.101 0.352 -0.213 0.580 RESID 114 (G): ----- ----- ----- 0.957 ----- ----- RESID 115 (I): -0.286 -0.192 ----- -0.901 0.980 -0.199 RESID 116 (T): -6.512 -0.167 ----- 0.197 1.384 -0.903 RESID 117 (R): 8.303 0.100 -0.727 1.032 -0.850 0.297 RESID 118 (N): -4.169 0.655 -0.189 -0.688 1.172 -0.715 RESID 119 (V): -2.983 -0.174 -0.385 -0.014 2.540 0.010 RESID 120 (L): -2.596 0.365 -0.181 -0.036 1.829 0.259 RESID 121 (I): 3.964 0.148 -0.685 -0.117 2.322 0.389 RESID 122 (D): -2.046 -0.190 0.579 -0.920 -0.841 0.134 RESID 123 (R): -6.508 -0.111 1.124 -0.675 0.262 -0.878 RESID 124 (E): 0.379 0.008 -0.608 0.570 0.767 -0.518 RESID 125 (G): -2.595 ----- 0.334 -0.414 ----- 0.123 RESID 126 (K): 2.433 -0.431 0.532 0.986 -1.698 -0.234 RESID 127 (I): -2.715 -0.343 1.447 0.526 0.246 -0.346 RESID 128 (V): -1.311 0.312 0.701 0.089 1.284 0.811 RESID 129 (K): 0.414 -0.147 -1.233 2.336 2.089 0.227 RESID 130 (L): -1.375 0.360 -0.079 0.214 3.834 -0.204 RESID 131 (T): -6.739 0.677 1.382 -0.614 0.868 0.282 RESID 132 (R): ----- 0.526 ----- 0.227 3.896 ----- RESID 133 (L): -0.564 0.370 ----- -0.002 0.574 -0.101 RESID 134 (Y): 2.276 0.485 ----- -0.322 0.971 -0.398 RESID 135 (N): ----- -0.284 ----- 0.117 0.188 ----- RESID 136 (E): ----- 0.248 0.593 0.810 0.338 ----- RESID 137 (E): 2.371 0.031 0.747 0.836 0.413 -0.130 RESID 138 (E): 1.654 0.103 1.604 0.030 1.262 0.235 RESID 139 (F): 2.494 0.030 0.557 1.251 0.630 0.511 RESID 140 (A): -1.275 0.242 1.826 -0.199 -0.188 0.451 RESID 141 (S): -1.070 0.122 0.449 -0.939 -0.327 -0.184 RESID 142 (L): 3.931 -0.101 -0.961 0.823 0.069 0.020 RESID 143 (V): -0.213 -0.197 0.443 -0.575 1.153 -0.034 RESID 144 (Q): 0.467 0.164 0.067 0.470 4.564 0.203 RESID 145 (Q): -0.359 0.020 0.149 0.265 -0.994 -0.029 RESID 146 (I): -0.408 -0.203 -0.578 1.682 0.741 -0.458 RESID 147 (N): -1.404 -0.117 1.678 0.241 0.062 -0.126 RESID 148 (E): -0.292 -0.311 1.616 1.626 -0.038 0.686 RESID 149 (M): -0.198 0.014 1.026 1.152 3.314 0.394 RESID 150 (L): 1.865 0.223 -1.069 -1.842 0.336 0.094 RESID 151 (K): 4.049 -0.015 -0.290 2.411 0.523 -0.058 RESID 152 (E): 1.400 0.530 0.192 -1.131 1.830 -0.618 RESID 153 (G): 1.674 ----- -0.015 -0.170 ----- -0.432 RESID 158 (H): ----- 0.036 0.807 0.107 -0.235 ----- DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 137 Average Difference: 0.180 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 164 Average Difference: -0.035 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 142 Average Difference: -0.244 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 152 Average Difference: -0.209 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 140 Average Difference: -0.374 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 137 Average Difference: -0.020 +/- 0.600 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.163 -0.233 RESID 3 (L): CA 58.669 58.669 54.714 3.955 RESID 3 (L): CB 42.010 42.010 42.163 -0.153 RESID 4 (G): C 173.604 173.604 173.444 0.160 RESID 4 (G): CA 46.072 46.072 44.873 1.198 RESID 5 (Y): N 116.195 116.195 122.344 -6.149 RESID 5 (Y): HA 4.769 4.769 4.509 0.260 RESID 5 (Y): C 177.898 177.898 176.089 1.809 RESID 5 (Y): CA 60.102 60.102 58.983 1.119 RESID 5 (Y): CB 39.615 39.615 39.347 0.268 RESID 5 (Y): H 7.849 7.849 7.954 -0.105 RESID 6 (I): N 115.338 115.338 121.103 -5.765 RESID 6 (I): HA 4.514 4.514 4.309 0.205 RESID 6 (I): C 175.977 175.977 175.729 0.248 RESID 6 (I): CA 61.623 61.623 62.053 -0.430 RESID 6 (I): CB 38.270 38.270 38.866 -0.596 RESID 6 (I): H 8.687 8.687 7.941 0.746 RESID 7 (V): N 113.122 113.122 116.912 -3.790 RESID 7 (V): HA 4.730 4.730 4.563 0.167 RESID 7 (V): C 174.331 174.331 174.637 -0.306 RESID 7 (V): CA 58.867 58.867 60.381 -1.514 RESID 7 (V): CB 34.475 34.475 33.914 0.561 RESID 7 (V): H 6.845 6.845 7.474 -0.629 RESID 8 (R): N 117.597 117.597 122.383 -4.786 RESID 8 (R): HA 4.539 4.539 4.589 -0.050 RESID 8 (R): C 175.618 175.618 175.067 0.551 RESID 8 (R): CA 53.717 53.717 54.107 -0.390 RESID 8 (R): CB 34.126 34.126 33.169 0.957 RESID 8 (R): H 7.978 7.978 8.299 -0.321 RESID 9 (I): N 118.377 118.377 121.175 -2.798 RESID 9 (I): HA 3.465 3.465 4.037 -0.572 RESID 9 (I): C 177.771 177.771 177.306 0.465 RESID 9 (I): CA 62.350 62.350 62.641 -0.291 RESID 9 (I): CB 37.049 37.049 36.853 0.195 RESID 9 (I): H 8.085 8.085 8.483 -0.398 RESID 10 (G): N 115.204 115.204 115.365 -0.161 RESID 10 (G): C 174.235 174.235 174.588 -0.353 RESID 10 (G): CA 44.763 44.763 44.734 0.029 RESID 10 (G): H 9.149 9.149 9.163 -0.014 RESID 11 (E): N 119.157 119.157 122.418 -3.261 RESID 11 (E): HA 4.392 4.392 4.369 0.023 RESID 11 (E): C 176.729 176.729 175.883 0.846 RESID 11 (E): CA 55.108 55.108 56.087 -0.979 RESID 11 (E): CB 31.473 31.473 30.373 1.100 RESID 11 (E): H 7.631 7.631 7.736 -0.105 RESID 12 (M): N 119.646 119.646 121.198 -1.552 RESID 12 (M): HA 4.593 4.593 4.665 -0.072 RESID 12 (M): C 177.162 177.162 176.713 0.449 RESID 12 (M): CA 54.475 54.475 55.530 -1.055 RESID 12 (M): CB 30.749 30.749 33.602 -2.853 RESID 12 (M): H 8.566 8.566 8.461 0.105 RESID 13 (A): N 129.735 129.735 127.676 2.059 RESID 13 (A): HA 4.293 4.293 4.651 -0.358 RESID 13 (A): C 175.992 175.992 175.655 0.337 RESID 13 (A): CA 50.676 50.676 50.390 0.286 RESID 13 (A): CB 18.125 18.125 18.391 -0.266 RESID 13 (A): H 8.626 8.626 8.676 -0.050 RESID 14 (P): HA 4.253 4.253 4.384 -0.131 RESID 14 (P): C 176.066 176.066 175.955 0.111 RESID 14 (P): CA 63.478 63.478 62.557 0.921 RESID 14 (P): CB 32.987 32.987 32.091 0.896 RESID 15 (D): N 123.075 123.075 123.211 -0.136 RESID 15 (D): HA 4.700 4.700 4.446 0.254 RESID 15 (D): C 176.067 176.067 175.409 0.658 RESID 15 (D): CA 53.628 53.628 54.748 -1.120 RESID 15 (D): CB 41.613 41.613 41.978 -0.365 RESID 15 (D): H 8.373 8.373 8.347 0.026 RESID 16 (F): N 114.256 114.256 117.432 -3.176 RESID 16 (F): HA 4.869 4.869 4.915 -0.046 RESID 16 (F): C 173.028 173.028 173.778 -0.750 RESID 16 (F): CA 56.721 56.721 56.587 0.134 RESID 16 (F): CB 40.560 40.560 41.973 -1.413 RESID 16 (F): H 7.950 7.950 7.797 0.153 RESID 17 (T): N 116.459 116.459 118.149 -1.690 RESID 17 (T): HA 5.244 5.244 5.236 0.008 RESID 17 (T): C 172.722 172.722 173.548 -0.826 RESID 17 (T): CA 62.061 62.061 61.608 0.453 RESID 17 (T): CB 70.882 70.882 69.593 1.289 RESID 17 (T): H 8.596 8.596 8.482 0.114 RESID 18 (I): N 128.165 128.165 127.805 0.360 RESID 18 (I): HA 4.995 4.995 4.610 0.385 RESID 18 (I): C 172.309 172.309 173.733 -1.424 RESID 18 (I): CA 59.123 59.123 59.233 -0.110 RESID 18 (I): CB 43.984 43.984 41.795 2.189 RESID 18 (I): H 9.574 9.574 9.031 0.543 RESID 19 (T): N 124.473 124.473 123.842 0.631 RESID 19 (T): HA 4.821 4.821 4.804 0.017 RESID 19 (T): C 174.104 174.104 174.288 -0.184 RESID 19 (T): CA 62.316 62.316 62.280 0.036 RESID 19 (T): CB 69.287 69.287 69.485 -0.198 RESID 19 (T): H 9.081 9.081 8.701 0.380 RESID 20 (L): N 125.167 125.167 126.404 -1.237 RESID 20 (L): HA 5.082 5.082 4.652 0.430 RESID 20 (L): C 181.023 181.023 179.445 1.578 RESID 20 (L): CA 54.191 54.191 54.183 0.008 RESID 20 (L): CB 42.219 42.219 42.786 -0.567 RESID 20 (L): H 9.227 9.227 9.093 0.134 RESID 21 (T): N 109.887 109.887 113.650 -3.763 RESID 21 (T): HA 3.831 3.831 4.015 -0.184 RESID 21 (T): C 174.716 174.716 174.975 -0.259 RESID 21 (T): CA 64.992 64.992 65.487 -0.495 RESID 21 (T): CB 68.529 68.529 68.666 -0.137 RESID 21 (T): H 8.603 8.603 8.601 0.002 RESID 22 (D): N 117.311 117.311 118.229 -0.918 RESID 22 (D): HA 4.594 4.594 4.628 -0.034 RESID 22 (D): C 177.771 177.771 176.878 0.893 RESID 22 (D): CA 53.173 53.173 53.203 -0.030 RESID 22 (D): CB 40.449 40.449 39.800 0.649 RESID 22 (D): H 7.530 7.530 7.877 -0.347 RESID 23 (G): N 108.847 108.847 108.910 -0.063 RESID 23 (G): C 174.806 174.806 174.421 0.385 RESID 23 (G): CA 45.028 45.028 45.206 -0.178 RESID 23 (G): H 8.203 8.203 7.859 0.344 RESID 24 (K): N 122.092 122.092 122.504 -0.412 RESID 24 (K): HA 4.267 4.267 4.264 0.003 RESID 24 (K): C 175.350 175.350 175.985 -0.635 RESID 24 (K): CA 57.060 57.060 55.402 1.658 RESID 24 (K): CB 33.271 33.271 32.288 0.984 RESID 24 (K): H 7.881 7.881 7.714 0.167 RESID 25 (Q): N 119.585 119.585 124.885 -5.300 RESID 25 (Q): HA 5.561 5.561 5.262 0.299 RESID 25 (Q): C 176.631 176.631 175.657 0.974 RESID 25 (Q): CA 54.572 54.572 55.158 -0.586 RESID 25 (Q): CB 31.621 31.621 29.691 1.930 RESID 25 (Q): H 8.365 8.365 8.658 -0.293 RESID 26 (V): N 123.115 123.115 121.851 1.264 RESID 26 (V): HA 4.466 4.466 4.617 -0.151 RESID 26 (V): C 174.390 174.390 174.144 0.246 RESID 26 (V): CA 61.142 61.142 59.287 1.855 RESID 26 (V): CB 35.962 35.962 34.601 1.361 RESID 26 (V): H 9.069 9.069 8.990 0.079 RESID 27 (T): N 122.509 122.509 118.398 4.111 RESID 27 (T): HA 5.437 5.437 5.115 0.322 RESID 27 (T): C 176.330 176.330 174.882 1.448 RESID 27 (T): CA 60.068 60.068 59.925 0.143 RESID 27 (T): CB 70.655 70.655 71.742 -1.087 RESID 27 (T): H 8.256 8.256 8.060 0.196 RESID 28 (L): N 131.816 131.816 124.890 6.926 RESID 28 (L): HA 3.607 3.607 3.822 -0.215 RESID 28 (L): C 180.093 180.093 178.693 1.400 RESID 28 (L): CA 59.264 59.264 57.448 1.816 RESID 28 (L): CB 39.396 39.396 41.951 -2.555 RESID 28 (L): H 8.311 8.311 8.357 -0.046 RESID 29 (S): N 114.727 114.727 114.313 0.414 RESID 29 (S): HA 4.003 4.003 4.155 -0.152 RESID 29 (S): C 177.762 177.762 175.875 1.887 RESID 29 (S): CA 60.896 60.896 61.105 -0.209 RESID 29 (S): CB 61.091 61.091 62.794 -1.704 RESID 29 (S): H 9.491 9.491 9.025 0.466 RESID 30 (S): N 119.100 119.100 116.274 2.826 RESID 30 (S): HA 4.476 4.476 4.441 0.035 RESID 30 (S): C 175.104 175.104 175.243 -0.139 RESID 30 (S): CA 60.661 60.661 59.749 0.912 RESID 30 (S): CB 63.174 63.174 63.481 -0.307 RESID 30 (S): H 7.878 7.878 7.617 0.261 RESID 31 (L): N 121.415 121.415 120.035 1.380 RESID 31 (L): HA 4.258 4.258 4.367 -0.109 RESID 31 (L): C 175.710 175.710 176.341 -0.631 RESID 31 (L): CA 53.804 53.804 54.246 -0.442 RESID 31 (L): CB 41.285 41.285 42.288 -1.004 RESID 31 (L): H 8.026 8.026 7.386 0.640 RESID 32 (R): N 119.061 119.061 120.853 -1.792 RESID 32 (R): HA 4.411 4.411 4.120 0.290 RESID 32 (R): C 177.585 177.585 177.044 0.541 RESID 32 (R): CA 57.590 57.590 57.838 -0.248 RESID 32 (R): CB 29.497 29.497 29.875 -0.378 RESID 32 (R): H 6.788 6.788 7.342 -0.554 RESID 33 (G): N 114.033 114.033 112.140 1.893 RESID 33 (G): C 173.456 173.456 173.105 0.351 RESID 33 (G): CA 44.684 44.684 44.928 -0.244 RESID 33 (G): H 9.120 9.120 8.398 0.722 RESID 34 (K): N 120.270 120.270 118.787 1.483 RESID 34 (K): HA 4.606 4.606 5.065 -0.459 RESID 34 (K): C 175.350 175.350 175.367 -0.017 RESID 34 (K): CA 54.786 54.786 54.061 0.725 RESID 34 (K): CB 34.125 34.125 35.316 -1.191 RESID 34 (K): H 8.146 8.146 7.602 0.544 RESID 35 (V): N 122.059 122.059 124.005 -1.946 RESID 35 (V): HA 4.020 4.020 4.261 -0.241 RESID 35 (V): C 174.699 174.699 174.191 0.508 RESID 35 (V): CA 63.108 63.108 61.742 1.366 RESID 35 (V): CB 33.022 33.022 31.855 1.167 RESID 35 (V): H 8.757 8.757 8.737 0.020 RESID 36 (V): N 125.815 125.815 130.612 -4.797 RESID 36 (V): HA 4.856 4.856 4.620 0.236 RESID 36 (V): C 174.622 174.622 174.417 0.205 RESID 36 (V): CA 60.078 60.078 61.172 -1.093 RESID 36 (V): CB 35.605 35.605 33.189 2.416 RESID 36 (V): H 8.485 8.485 8.428 0.057 RESID 37 (M): N 126.478 126.478 128.123 -1.645 RESID 37 (M): HA 5.383 5.383 5.158 0.225 RESID 37 (M): C 173.473 173.473 173.965 -0.492 RESID 37 (M): CA 53.661 53.661 54.359 -0.698 RESID 37 (M): CB 35.948 35.948 34.723 1.225 RESID 37 (M): H 8.694 8.694 9.033 -0.339 RESID 38 (L): N 124.275 124.275 127.972 -3.697 RESID 38 (L): HA 5.100 5.100 4.967 0.133 RESID 38 (L): C 175.828 175.828 175.104 0.724 RESID 38 (L): CA 52.144 52.144 53.416 -1.272 RESID 38 (L): CB 42.898 42.898 42.809 0.089 RESID 38 (L): H 9.181 9.181 9.356 -0.175 RESID 39 (Q): N 124.390 124.390 124.817 -0.427 RESID 39 (Q): HA 5.369 5.369 4.746 0.623 RESID 39 (Q): C 175.696 175.696 174.371 1.325 RESID 39 (Q): CA 54.025 54.025 53.934 0.091 RESID 39 (Q): CB 28.735 28.735 30.534 -1.799 RESID 39 (Q): H 8.325 8.325 8.660 -0.335 RESID 40 (F): N 128.800 128.800 128.681 0.119 RESID 40 (F): HA 5.182 5.182 5.641 -0.459 RESID 40 (F): C 175.432 175.432 175.733 -0.301 RESID 40 (F): CA 59.370 59.370 57.757 1.613 RESID 40 (F): CB 39.256 39.256 40.637 -1.381 RESID 40 (F): H 8.899 8.899 9.607 -0.708 RESID 41 (T): N 117.616 117.616 115.420 2.196 RESID 41 (T): HA 5.274 5.274 4.614 0.660 RESID 41 (T): C 170.795 170.795 171.629 -0.834 RESID 41 (T): CA 59.448 59.448 60.036 -0.588 RESID 41 (T): CB 70.892 70.892 70.338 0.554 RESID 41 (T): H 8.589 8.589 9.075 -0.486 RESID 42 (A): N 122.005 122.005 120.298 1.707 RESID 42 (A): HA 4.162 4.162 4.659 -0.497 RESID 42 (A): C 177.618 177.618 176.044 1.574 RESID 42 (A): CA 52.454 52.454 51.091 1.363 RESID 42 (A): CB 20.704 20.704 21.153 -0.449 RESID 42 (A): H 7.201 7.201 7.971 -0.770 RESID 43 (S): N 117.426 117.426 115.260 2.166 RESID 43 (S): HA 1.542 1.542 2.367 -0.825 RESID 43 (S): C 174.845 174.845 174.433 0.412 RESID 43 (S): CA 60.202 60.202 60.375 -0.173 RESID 43 (S): CB 63.040 63.040 62.919 0.122 RESID 43 (S): H 9.472 9.472 8.317 1.155 RESID 44 (W): N 116.512 116.512 115.784 0.728 RESID 44 (W): HA 4.495 4.495 4.775 -0.280 RESID 44 (W): C 176.297 176.297 174.854 1.443 RESID 44 (W): CA 53.405 53.405 54.804 -1.399 RESID 44 (W): CB 29.450 29.450 28.343 1.107 RESID 44 (W): H 6.345 6.345 7.083 -0.738 RESID 45 (C): N 125.015 125.015 122.197 2.818 RESID 45 (C): HA 4.501 4.501 4.399 0.102 RESID 45 (C): C 176.409 176.409 176.160 0.249 RESID 45 (C): CA 58.904 58.904 60.003 -1.099 RESID 45 (C): CB 28.203 28.203 27.075 1.128 RESID 45 (C): H 6.982 6.982 7.373 -0.391 RESID 46 (G): CA 47.225 47.225 46.469 0.756 RESID 47 (V): HA 3.804 3.804 3.857 -0.053 RESID 47 (V): CA 66.661 66.661 65.081 1.580 RESID 47 (V): CB 31.506 31.506 31.141 0.365 RESID 48 (C): HA 3.875 3.875 4.486 -0.611 RESID 48 (C): C 177.961 177.961 175.644 2.317 RESID 48 (C): CA 65.053 65.053 60.189 4.864 RESID 48 (C): CB 28.741 28.741 26.704 2.037 RESID 49 (R): N 115.039 115.039 119.931 -4.892 RESID 49 (R): HA 3.898 3.898 4.106 -0.208 RESID 49 (R): C 177.871 177.871 176.735 1.136 RESID 49 (R): CA 59.837 59.837 58.305 1.532 RESID 49 (R): CB 30.585 30.585 30.041 0.544 RESID 49 (R): H 7.658 7.658 7.546 0.112 RESID 50 (K): N 117.909 117.909 119.343 -1.434 RESID 50 (K): HA 4.098 4.098 4.204 -0.106 RESID 50 (K): C 177.723 177.723 177.670 0.053 RESID 50 (K): CA 58.198 58.198 57.829 0.369 RESID 50 (K): CB 32.803 32.803 32.434 0.369 RESID 50 (K): H 7.385 7.385 7.936 -0.551 RESID 51 (E): N 117.196 117.196 119.960 -2.764 RESID 51 (E): HA 3.453 3.453 3.574 -0.121 RESID 51 (E): C 179.194 179.194 178.984 0.210 RESID 51 (E): CA 57.754 57.754 59.010 -1.256 RESID 51 (E): CB 29.825 29.825 29.062 0.763 RESID 51 (E): H 7.764 7.764 7.419 0.345 RESID 52 (M): N 118.785 118.785 120.198 -1.413 RESID 52 (M): HA 3.979 3.979 4.497 -0.518 RESID 52 (M): C 174.346 174.346 175.520 -1.174 RESID 52 (M): CA 62.384 62.384 61.561 0.823 RESID 52 (M): CB 32.805 32.805 30.442 2.362 RESID 52 (M): H 8.100 8.100 8.624 -0.524 RESID 53 (P): HA 4.299 4.299 4.423 -0.124 RESID 53 (P): C 179.242 179.242 179.736 -0.494 RESID 53 (P): CA 65.708 65.708 66.153 -0.446 RESID 53 (P): CB 31.570 31.570 31.252 0.318 RESID 54 (F): N 116.067 116.067 117.112 -1.045 RESID 54 (F): HA 4.372 4.372 4.357 0.015 RESID 54 (F): C 178.283 178.283 178.506 -0.223 RESID 54 (F): CA 61.249 61.249 62.336 -1.087 RESID 54 (F): CB 38.366 38.366 38.776 -0.410 RESID 54 (F): H 7.251 7.251 7.678 -0.427 RESID 55 (I): N 122.051 122.051 121.064 0.987 RESID 55 (I): HA 3.746 3.746 3.835 -0.089 RESID 55 (I): C 179.005 179.005 178.131 0.874 RESID 55 (I): CA 66.678 66.678 66.361 0.317 RESID 55 (I): CB 37.449 37.449 37.868 -0.419 RESID 55 (I): H 7.935 7.935 9.096 -1.161 RESID 56 (E): N 120.941 120.941 118.783 2.158 RESID 56 (E): HA 4.578 4.578 4.181 0.397 RESID 56 (E): C 177.034 177.034 178.768 -1.734 RESID 56 (E): CA 59.607 59.607 59.800 -0.193 RESID 56 (E): CB 29.640 29.640 29.201 0.439 RESID 56 (E): H 8.657 8.657 9.001 -0.344 RESID 57 (K): N 114.712 114.712 120.107 -5.395 RESID 57 (K): HA 4.165 4.165 4.123 0.042 RESID 57 (K): C 177.831 177.831 178.651 -0.820 RESID 57 (K): CA 59.905 59.905 59.732 0.173 RESID 57 (K): CB 33.873 33.873 32.675 1.198 RESID 57 (K): H 7.719 7.719 7.798 -0.079 RESID 58 (D): N 114.953 114.953 117.365 -2.412 RESID 58 (D): HA 4.843 4.843 4.721 0.122 RESID 58 (D): C 176.515 176.515 177.321 -0.806 RESID 58 (D): CA 56.125 56.125 56.138 -0.013 RESID 58 (D): CB 42.087 42.087 42.396 -0.309 RESID 58 (D): H 8.783 8.783 8.518 0.265 RESID 59 (I): N 115.807 115.807 118.917 -3.110 RESID 59 (I): HA 4.268 4.268 4.247 0.021 RESID 59 (I): C 176.369 176.369 177.030 -0.661 RESID 59 (I): CA 63.757 63.757 63.089 0.668 RESID 59 (I): CB 40.396 40.396 39.577 0.820 RESID 59 (I): H 7.455 7.455 8.088 -0.633 RESID 60 (W): N 120.937 120.937 121.986 -1.049 RESID 60 (W): HA 4.727 4.727 4.484 0.243 RESID 60 (W): C 177.428 177.428 178.207 -0.779 RESID 60 (W): CA 60.644 60.644 60.773 -0.129 RESID 60 (W): CB 30.907 30.907 30.576 0.331 RESID 60 (W): H 9.012 9.012 8.434 0.578 RESID 61 (L): N 113.624 113.624 119.269 -5.645 RESID 61 (L): HA 3.572 3.572 3.829 -0.257 RESID 61 (L): C 179.473 179.473 179.158 0.315 RESID 61 (L): CA 57.569 57.569 58.489 -0.919 RESID 61 (L): CB 41.040 41.040 40.768 0.272 RESID 61 (L): H 9.210 9.210 8.963 0.247 RESID 62 (K): N 112.991 112.991 115.504 -2.513 RESID 62 (K): HA 3.889 3.889 3.885 0.004 RESID 62 (K): C 178.111 178.111 177.361 0.750 RESID 62 (K): CA 56.667 56.667 58.276 -1.609 RESID 62 (K): CB 31.651 31.651 31.680 -0.029 RESID 62 (K): H 6.216 6.216 8.336 -2.120 RESID 63 (H): N 114.656 114.656 114.559 0.097 RESID 63 (H): HA 4.943 4.943 4.559 0.384 RESID 63 (H): C 177.057 177.057 175.388 1.669 RESID 63 (H): CA 56.133 56.133 56.401 -0.268 RESID 63 (H): CB 33.235 33.235 32.532 0.703 RESID 63 (H): H 7.067 7.067 7.605 -0.538 RESID 64 (K): N 119.155 119.155 117.847 1.308 RESID 64 (K): HA 3.513 3.513 2.315 1.198 RESID 64 (K): C 177.074 177.074 176.976 0.098 RESID 64 (K): CA 59.166 59.166 58.702 0.464 RESID 64 (K): CB 28.740 28.740 30.314 -1.574 RESID 64 (K): H 8.114 8.114 8.249 -0.135 RESID 65 (D): N 117.882 117.882 118.212 -0.330 RESID 65 (D): HA 4.714 4.714 4.952 -0.238 RESID 65 (D): C 175.195 175.195 178.298 -3.103 RESID 65 (D): CA 54.204 54.204 54.254 -0.050 RESID 65 (D): CB 40.564 40.564 43.450 -2.886 RESID 65 (D): H 7.963 7.963 7.987 -0.024 RESID 66 (N): N 122.091 122.091 117.477 4.614 RESID 66 (N): HA 4.659 4.659 4.290 0.369 RESID 66 (N): C 176.046 176.046 174.852 1.194 RESID 66 (N): CA 52.799 52.799 56.094 -3.295 RESID 66 (N): CB 39.054 39.054 37.373 1.681 RESID 66 (N): H 8.184 8.184 8.234 -0.050 RESID 67 (A): N 128.893 128.893 118.518 10.375 RESID 67 (A): HA 4.295 4.295 4.257 0.038 RESID 67 (A): C 177.886 177.886 175.169 2.717 RESID 67 (A): CA 54.049 54.049 52.842 1.207 RESID 67 (A): CB 18.549 18.549 20.373 -1.824 RESID 67 (A): H 8.806 8.806 8.343 0.463 RESID 68 (D): N 116.612 116.612 118.197 -1.585 RESID 68 (D): HA 4.823 4.823 4.823 0.000 RESID 68 (D): C 173.310 173.310 173.779 -0.469 RESID 68 (D): CA 54.202 54.202 54.613 -0.411 RESID 68 (D): CB 40.892 40.892 42.870 -1.978 RESID 68 (D): H 8.759 8.759 7.886 0.873 RESID 69 (F): N 119.640 119.640 121.226 -1.586 RESID 69 (F): HA 5.741 5.741 5.462 0.279 RESID 69 (F): C 173.860 173.860 172.814 1.046 RESID 69 (F): CA 56.192 56.192 55.733 0.459 RESID 69 (F): CB 43.496 43.496 43.059 0.437 RESID 69 (F): H 7.912 7.912 8.086 -0.174 RESID 70 (A): N 130.226 130.226 128.764 1.462 RESID 70 (A): HA 4.321 4.321 4.750 -0.429 RESID 70 (A): C 171.945 171.945 174.421 -2.476 RESID 70 (A): CA 51.573 51.573 50.446 1.127 RESID 70 (A): CB 23.273 23.273 22.673 0.600 RESID 70 (A): H 8.298 8.298 8.528 -0.230 RESID 71 (L): N 122.090 122.090 124.632 -2.542 RESID 71 (L): HA 5.120 5.120 5.128 -0.008 RESID 71 (L): C 174.836 174.836 175.315 -0.479 RESID 71 (L): CA 53.348 53.348 53.969 -0.621 RESID 71 (L): CB 46.617 46.617 44.881 1.736 RESID 71 (L): H 7.217 7.217 8.602 -1.385 RESID 72 (I): N 123.189 123.189 124.988 -1.799 RESID 72 (I): HA 4.336 4.336 4.585 -0.249 RESID 72 (I): C 175.377 175.377 174.807 0.570 RESID 72 (I): CA 60.236 60.236 60.035 0.201 RESID 72 (I): CB 42.355 42.355 41.856 0.499 RESID 72 (I): H 8.211 8.211 9.102 -0.891 RESID 73 (G): N 114.189 114.189 114.603 -0.414 RESID 73 (G): C 172.626 172.626 172.664 -0.038 RESID 73 (G): CA 44.213 44.213 43.785 0.428 RESID 73 (G): H 9.202 9.202 8.759 0.443 RESID 74 (I): N 126.577 126.577 126.159 0.418 RESID 74 (I): HA 3.873 3.873 4.842 -0.969 RESID 74 (I): C 174.792 174.792 174.236 0.556 RESID 74 (I): CA 61.660 61.660 60.094 1.566 RESID 74 (I): CB 37.394 37.394 40.513 -3.119 RESID 74 (I): H 9.279 9.279 9.268 0.011 RESID 75 (D): N 129.040 129.040 127.841 1.199 RESID 75 (D): HA 5.213 5.213 5.092 0.121 RESID 75 (D): C 175.696 175.696 176.559 -0.863 RESID 75 (D): CA 52.425 52.425 53.699 -1.274 RESID 75 (D): CB 41.673 41.673 43.645 -1.972 RESID 75 (D): H 8.592 8.592 8.914 -0.322 RESID 76 (R): N 128.762 128.762 126.581 2.181 RESID 76 (R): HA 4.346 4.346 4.198 0.148 RESID 76 (R): C 174.562 174.562 175.397 -0.835 RESID 76 (R): CA 58.885 58.885 57.527 1.358 RESID 76 (R): CB 32.732 32.732 31.074 1.658 RESID 76 (R): H 8.842 8.842 8.801 0.041 RESID 77 (D): N 128.451 128.451 113.580 14.871 RESID 77 (D): HA 4.473 4.473 4.772 -0.299 RESID 77 (D): C 173.969 173.969 176.267 -2.298 RESID 77 (D): CA 56.139 56.139 54.164 1.975 RESID 77 (D): CB 42.541 42.541 43.221 -0.680 RESID 77 (D): H 8.256 8.256 8.565 -0.309 RESID 78 (E): N 114.796 114.796 121.679 -6.883 RESID 78 (E): HA 5.060 5.060 4.742 0.318 RESID 78 (E): C 174.225 174.225 174.815 -0.590 RESID 78 (E): CA 54.220 54.220 54.437 -0.217 RESID 78 (E): CB 32.842 32.842 30.362 2.480 RESID 78 (E): H 8.010 8.010 8.899 -0.889 RESID 79 (P): HA 4.579 4.579 4.530 0.049 RESID 79 (P): C 177.508 177.508 177.376 0.132 RESID 79 (P): CA 62.067 62.067 62.214 -0.147 RESID 79 (P): CB 33.096 33.096 32.795 0.301 RESID 80 (L): N 122.209 122.209 121.448 0.761 RESID 80 (L): HA 3.927 3.927 4.044 -0.117 RESID 80 (L): C 177.847 177.847 178.408 -0.561 RESID 80 (L): CA 59.188 59.188 59.178 0.009 RESID 80 (L): CB 42.001 42.001 40.943 1.058 RESID 80 (L): H 8.943 8.943 8.477 0.466 RESID 81 (E): N 115.361 115.361 117.082 -1.721 RESID 81 (E): HA 3.999 3.999 4.092 -0.093 RESID 81 (E): C 180.044 180.044 178.738 1.306 RESID 81 (E): CA 60.552 60.552 59.375 1.177 RESID 81 (E): CB 28.723 28.723 28.269 0.454 RESID 81 (E): H 9.534 9.534 9.022 0.512 RESID 82 (K): N 118.582 118.582 120.087 -1.505 RESID 82 (K): HA 4.183 4.183 4.067 0.116 RESID 82 (K): C 179.226 179.226 178.704 0.522 RESID 82 (K): CA 58.248 58.248 58.490 -0.242 RESID 82 (K): CB 32.912 32.912 31.407 1.504 RESID 82 (K): H 7.332 7.332 8.063 -0.731 RESID 83 (V): N 122.971 122.971 120.615 2.356 RESID 83 (V): HA 3.554 3.554 3.707 -0.153 RESID 83 (V): C 178.331 178.331 178.628 -0.297 RESID 83 (V): CA 67.063 67.063 66.198 0.865 RESID 83 (V): CB 31.497 31.497 31.580 -0.083 RESID 83 (V): H 7.743 7.743 7.812 -0.069 RESID 84 (L): N 119.209 119.209 119.987 -0.778 RESID 84 (L): HA 4.030 4.030 4.035 -0.004 RESID 84 (L): C 180.647 180.647 179.068 1.579 RESID 84 (L): CA 57.975 57.975 57.703 0.272 RESID 84 (L): CB 42.010 42.010 40.478 1.532 RESID 84 (L): H 8.706 8.706 7.853 0.853 RESID 85 (A): N 120.801 120.801 122.047 -1.246 RESID 85 (A): HA 4.198 4.198 4.078 0.120 RESID 85 (A): C 180.253 180.253 179.162 1.091 RESID 85 (A): CA 54.947 54.947 54.922 0.025 RESID 85 (A): CB 17.973 17.973 18.435 -0.462 RESID 85 (A): H 7.440 7.440 8.085 -0.645 RESID 86 (F): N 123.035 123.035 119.970 3.065 RESID 86 (F): HA 4.905 4.905 4.075 0.830 RESID 86 (F): C 179.015 179.015 176.799 2.216 RESID 86 (F): CA 56.648 56.648 61.150 -4.502 RESID 86 (F): CB 39.249 39.249 39.335 -0.086 RESID 86 (F): H 8.040 8.040 8.441 -0.401 RESID 87 (A): N 123.932 123.932 121.961 1.971 RESID 87 (A): HA 3.480 3.480 3.739 -0.259 RESID 87 (A): C 179.800 179.800 179.024 0.776 RESID 87 (A): CA 55.183 55.183 54.946 0.237 RESID 87 (A): CB 17.602 17.602 18.592 -0.990 RESID 87 (A): H 8.453 8.453 8.195 0.258 RESID 88 (K): N 116.535 116.535 116.209 0.326 RESID 88 (K): HA 4.030 4.030 3.986 0.044 RESID 88 (K): C 179.562 179.562 178.212 1.350 RESID 88 (K): CA 59.063 59.063 58.541 0.522 RESID 88 (K): CB 32.466 32.466 31.966 0.500 RESID 88 (K): H 7.664 7.664 7.805 -0.141 RESID 89 (S): N 113.619 113.619 114.509 -0.890 RESID 89 (S): HA 4.271 4.271 4.398 -0.127 RESID 89 (S): C 177.004 177.004 175.391 1.613 RESID 89 (S): CA 61.139 61.139 60.459 0.680 RESID 89 (S): CB 63.327 63.327 63.424 -0.097 RESID 89 (S): H 8.417 8.417 7.650 0.767 RESID 90 (T): N 109.601 109.601 111.419 -1.818 RESID 90 (T): HA 4.287 4.287 4.469 -0.182 RESID 90 (T): C 176.074 176.074 175.877 0.197 RESID 90 (T): CA 62.926 62.926 61.556 1.370 RESID 90 (T): CB 70.563 70.563 70.837 -0.274 RESID 90 (T): H 7.710 7.710 7.557 0.153 RESID 91 (G): N 110.243 110.243 111.000 -0.757 RESID 91 (G): C 174.815 174.815 173.284 1.531 RESID 91 (G): CA 46.042 46.042 44.747 1.295 RESID 91 (G): H 7.609 7.609 8.029 -0.420 RESID 92 (V): N 112.099 112.099 121.281 -9.182 RESID 92 (V): HA 4.309 4.309 3.666 0.643 RESID 92 (V): C 178.372 178.372 175.060 3.312 RESID 92 (V): CA 60.696 60.696 62.753 -2.057 RESID 92 (V): CB 32.337 32.337 30.652 1.685 RESID 92 (V): H 7.046 7.046 8.492 -1.446 RESID 93 (T): N 114.289 114.289 116.901 -2.612 RESID 93 (T): HA 4.457 4.457 4.118 0.339 RESID 93 (T): C 175.115 175.115 173.738 1.377 RESID 93 (T): CA 61.280 61.280 64.428 -3.148 RESID 93 (T): CB 70.314 70.314 69.280 1.034 RESID 93 (T): H 10.844 10.844 8.830 2.014 RESID 94 (Y): N 122.050 122.050 120.706 1.344 RESID 94 (Y): HA 3.740 3.740 3.541 0.199 RESID 94 (Y): C 171.563 171.563 173.066 -1.503 RESID 94 (Y): CA 53.080 53.080 52.504 0.576 RESID 94 (Y): CB 34.195 34.195 36.498 -2.303 RESID 94 (Y): H 6.391 6.391 7.210 -0.819 RESID 95 (P): HA 4.105 4.105 4.216 -0.111 RESID 95 (P): C 175.152 175.152 175.498 -0.346 RESID 95 (P): CA 63.799 63.799 62.750 1.049 RESID 95 (P): CB 32.919 32.919 32.325 0.594 RESID 96 (L): N 122.325 122.325 122.464 -0.139 RESID 96 (L): HA 5.143 5.143 5.242 -0.099 RESID 96 (L): C 176.072 176.072 176.616 -0.544 RESID 96 (L): CA 52.794 52.794 53.404 -0.610 RESID 96 (L): CB 45.567 45.567 45.023 0.544 RESID 96 (L): H 8.256 8.256 8.360 -0.104 RESID 97 (G): N 107.295 107.295 107.558 -0.263 RESID 97 (G): C 171.546 171.546 172.190 -0.644 RESID 97 (G): CA 44.069 44.069 43.607 0.462 RESID 97 (G): H 9.177 9.177 9.148 0.029 RESID 98 (L): N 118.550 118.550 117.185 1.365 RESID 98 (L): HA 4.872 4.872 4.904 -0.032 RESID 98 (L): C 176.132 176.132 174.790 1.342 RESID 98 (L): CA 54.460 54.460 53.594 0.866 RESID 98 (L): CB 43.567 43.567 43.689 -0.122 RESID 98 (L): H 8.106 8.106 8.346 -0.240 RESID 99 (D): N 118.061 118.061 122.333 -4.272 RESID 99 (D): HA 5.403 5.403 5.179 0.224 RESID 99 (D): C 175.069 175.069 174.219 0.850 RESID 99 (D): CA 51.057 51.057 50.644 0.413 RESID 99 (D): CB 42.069 42.069 42.405 -0.336 RESID 99 (D): H 8.481 8.481 9.007 -0.526 RESID 100 (P): HA 4.564 4.564 4.429 0.135 RESID 100 (P): C 179.600 179.600 176.878 2.722 RESID 100 (P): CA 64.020 64.020 63.473 0.547 RESID 100 (P): CB 31.455 31.455 31.128 0.327 RESID 101 (G): N 114.780 114.780 111.085 3.695 RESID 101 (G): C 173.600 173.600 174.161 -0.561 RESID 101 (G): CA 46.175 46.175 44.958 1.217 RESID 101 (G): H 9.045 9.045 8.021 1.024 RESID 102 (A): N 117.089 117.089 121.344 -4.255 RESID 102 (A): HA 4.376 4.376 4.128 0.248 RESID 102 (A): C 175.955 175.955 176.896 -0.941 RESID 102 (A): CA 52.693 52.693 52.815 -0.122 RESID 102 (A): CB 18.256 18.256 17.377 0.879 RESID 102 (A): H 8.257 8.257 8.065 0.192 RESID 103 (D): N 118.691 118.691 118.830 -0.139 RESID 103 (D): HA 4.444 4.444 4.529 -0.085 RESID 103 (D): C 179.021 179.021 177.765 1.256 RESID 103 (D): CA 57.935 57.935 57.089 0.847 RESID 103 (D): CB 41.368 41.368 41.614 -0.246 RESID 103 (D): H 6.739 6.739 8.371 -1.632 RESID 104 (I): N 126.075 126.075 119.791 6.284 RESID 104 (I): HA 3.682 3.682 3.771 -0.089 RESID 104 (I): C 179.321 179.321 177.683 1.638 RESID 104 (I): CA 66.522 66.522 62.928 3.594 RESID 104 (I): CB 36.754 36.754 37.199 -0.445 RESID 104 (I): H 11.476 11.476 8.492 2.984 RESID 105 (F): N 124.513 124.513 119.638 4.875 RESID 105 (F): HA 3.646 3.646 3.864 -0.218 RESID 105 (F): C 177.818 177.818 176.396 1.422 RESID 105 (F): CA 62.948 62.948 61.160 1.788 RESID 105 (F): CB 38.350 38.350 39.511 -1.161 RESID 105 (F): H 9.473 9.473 8.960 0.513 RESID 106 (A): N 115.835 115.835 119.970 -4.135 RESID 106 (A): HA 4.927 4.927 4.666 0.261 RESID 106 (A): C 179.271 179.271 178.163 1.108 RESID 106 (A): CA 52.672 52.672 53.536 -0.864 RESID 106 (A): CB 19.093 19.093 18.614 0.479 RESID 106 (A): H 8.418 8.418 7.483 0.935 RESID 107 (K): N 116.823 116.823 116.003 0.820 RESID 107 (K): HA 4.145 4.145 3.947 0.198 RESID 107 (K): C 176.006 176.006 176.658 -0.652 RESID 107 (K): CA 57.980 57.980 58.018 -0.038 RESID 107 (K): CB 33.041 33.041 32.274 0.767 RESID 107 (K): H 8.106 8.106 7.556 0.550 RESID 108 (Y): N 114.793 114.793 114.537 0.256 RESID 108 (Y): HA 4.311 4.311 4.402 -0.091 RESID 108 (Y): C 176.010 176.010 173.704 2.306 RESID 108 (Y): CA 59.270 59.270 58.608 0.662 RESID 108 (Y): CB 40.965 40.965 41.422 -0.457 RESID 108 (Y): H 7.811 7.811 7.242 0.569 RESID 109 (A): N 125.709 125.709 118.144 7.565 RESID 109 (A): HA 4.760 4.760 4.730 0.030 RESID 109 (A): C 174.711 174.711 174.896 -0.185 RESID 109 (A): CA 50.276 50.276 50.198 0.078 RESID 109 (A): CB 21.924 21.924 21.303 0.621 RESID 109 (A): H 8.595 8.595 7.625 0.970 RESID 110 (L): N 117.834 117.834 119.960 -2.126 RESID 110 (L): HA 4.137 4.137 4.156 -0.019 RESID 110 (L): C 179.153 179.153 178.592 0.561 RESID 110 (L): CA 55.164 55.164 55.611 -0.447 RESID 110 (L): CB 42.292 42.292 42.378 -0.086 RESID 110 (L): H 7.814 7.814 8.621 -0.807 RESID 111 (R): N 119.787 119.787 121.061 -1.274 RESID 111 (R): HA 3.916 3.916 4.324 -0.408 RESID 111 (R): C 176.962 176.962 176.927 0.035 RESID 111 (R): CA 60.538 60.538 59.004 1.534 RESID 111 (R): CB 30.424 30.424 30.124 0.300 RESID 111 (R): H 8.655 8.655 9.007 -0.352 RESID 112 (D): N 113.338 113.338 115.985 -2.647 RESID 112 (D): HA 4.662 4.662 4.652 0.010 RESID 112 (D): C 176.387 176.387 175.881 0.506 RESID 112 (D): CA 52.833 52.833 54.056 -1.223 RESID 112 (D): CB 40.135 40.135 40.377 -0.242 RESID 112 (D): H 8.205 8.205 8.505 -0.300 RESID 113 (A): N 122.885 122.885 123.361 -0.476 RESID 113 (A): HA 4.347 4.347 4.354 -0.007 RESID 113 (A): C 177.740 177.740 177.363 0.377 RESID 113 (A): CA 51.983 51.983 51.917 0.066 RESID 113 (A): CB 20.558 20.558 17.348 3.210 RESID 113 (A): H 7.919 7.919 7.627 0.292 RESID 114 (G): CA 45.480 45.480 45.963 -0.483 RESID 115 (I): N 122.165 122.165 119.170 2.995 RESID 115 (I): HA 4.119 4.119 4.107 0.012 RESID 115 (I): CA 60.788 60.788 62.405 -1.617 RESID 115 (I): CB 39.651 39.651 39.590 0.061 RESID 115 (I): H 8.253 8.253 8.280 -0.027 RESID 116 (T): N 110.198 110.198 120.349 -10.151 RESID 116 (T): HA 4.101 4.101 5.022 -0.921 RESID 116 (T): CA 62.947 62.947 62.736 0.211 RESID 116 (T): CB 69.031 69.031 68.640 0.391 RESID 116 (T): H 7.033 7.033 7.946 -0.913 RESID 117 (R): N 130.624 130.624 126.954 3.670 RESID 117 (R): HA 4.997 4.997 4.999 -0.002 RESID 117 (R): C 173.296 173.296 174.274 -0.978 RESID 117 (R): CA 56.468 56.468 55.175 1.294 RESID 117 (R): CB 31.949 31.949 34.984 -3.035 RESID 117 (R): H 8.250 8.250 9.261 -1.011 RESID 118 (N): N 118.226 118.226 123.075 -4.849 RESID 118 (N): HA 6.127 6.127 5.356 0.771 RESID 118 (N): C 173.805 173.805 174.056 -0.251 RESID 118 (N): CA 51.759 51.759 53.189 -1.430 RESID 118 (N): CB 41.892 41.892 40.334 1.558 RESID 118 (N): H 7.730 7.730 8.692 -0.962 RESID 119 (V): N 120.477 120.477 123.579 -3.102 RESID 119 (V): HA 4.766 4.766 4.966 -0.200 RESID 119 (V): C 173.809 173.809 174.139 -0.330 RESID 119 (V): CA 60.808 60.808 60.644 0.164 RESID 119 (V): CB 35.887 35.887 33.461 2.426 RESID 119 (V): H 9.269 9.269 9.265 0.004 RESID 120 (L): N 128.017 128.017 130.459 -2.442 RESID 120 (L): HA 5.350 5.350 5.025 0.325 RESID 120 (L): C 174.606 174.606 174.650 -0.044 RESID 120 (L): CA 53.563 53.563 53.499 0.064 RESID 120 (L): CB 46.211 46.211 44.840 1.371 RESID 120 (L): H 8.829 8.829 8.407 0.422 RESID 121 (I): N 131.629 131.629 128.137 3.492 RESID 121 (I): HA 4.799 4.799 5.150 -0.351 RESID 121 (I): C 174.731 174.731 175.602 -0.871 RESID 121 (I): CA 60.450 60.450 59.435 1.015 RESID 121 (I): CB 41.651 41.651 40.347 1.304 RESID 121 (I): H 9.659 9.659 9.247 0.412 RESID 122 (D): N 124.197 124.197 127.144 -2.947 RESID 122 (D): HA 4.513 4.513 4.887 -0.374 RESID 122 (D): C 177.586 177.586 177.512 0.074 RESID 122 (D): CA 52.442 52.442 52.399 0.043 RESID 122 (D): CB 41.476 41.476 42.779 -1.303 RESID 122 (D): H 9.128 9.128 8.916 0.212 RESID 123 (R): N 113.396 113.396 119.259 -5.863 RESID 123 (R): HA 4.186 4.186 4.248 -0.062 RESID 123 (R): C 178.717 178.717 177.594 1.123 RESID 123 (R): CA 58.243 58.243 59.182 -0.939 RESID 123 (R): CB 30.783 30.783 30.468 0.315 RESID 123 (R): H 7.870 7.870 8.721 -0.851 RESID 124 (E): N 117.427 117.427 117.955 -0.528 RESID 124 (E): HA 4.310 4.310 4.223 0.087 RESID 124 (E): C 176.034 176.034 176.963 -0.929 RESID 124 (E): CA 56.164 56.164 57.087 -0.923 RESID 124 (E): CB 30.541 30.541 30.096 0.445 RESID 124 (E): H 8.155 8.155 8.803 -0.648 RESID 125 (G): N 105.681 105.681 107.091 -1.410 RESID 125 (G): C 174.204 174.204 173.701 0.503 RESID 125 (G): CA 45.160 45.160 44.974 0.186 RESID 125 (G): H 8.094 8.094 7.829 0.265 RESID 126 (K): N 122.326 122.326 120.179 2.147 RESID 126 (K): HA 4.647 4.647 5.131 -0.484 RESID 126 (K): C 176.390 176.390 175.727 0.663 RESID 126 (K): CA 55.393 55.393 54.612 0.781 RESID 126 (K): CB 33.569 33.569 35.155 -1.586 RESID 126 (K): H 8.502 8.502 8.758 -0.256 RESID 127 (I): N 121.946 121.946 123.241 -1.295 RESID 127 (I): HA 4.048 4.048 4.638 -0.590 RESID 127 (I): C 177.735 177.735 176.496 1.239 RESID 127 (I): CA 63.200 63.200 61.854 1.346 RESID 127 (I): CB 38.106 38.106 37.772 0.334 RESID 127 (I): H 8.739 8.739 9.198 -0.459 RESID 128 (V): N 122.026 122.026 124.589 -2.563 RESID 128 (V): HA 4.695 4.695 4.359 0.336 RESID 128 (V): C 175.968 175.968 175.453 0.515 RESID 128 (V): CA 61.535 61.535 62.322 -0.786 RESID 128 (V): CB 33.996 33.996 32.539 1.457 RESID 128 (V): H 9.397 9.397 8.915 0.482 RESID 129 (K): N 121.635 121.635 121.348 0.287 RESID 129 (K): HA 4.359 4.359 4.560 -0.201 RESID 129 (K): C 172.896 172.896 174.385 -1.489 RESID 129 (K): CA 57.322 57.322 54.858 2.465 RESID 129 (K): CB 36.802 36.802 33.227 3.575 RESID 129 (K): H 7.708 7.708 7.396 0.312 RESID 130 (L): N 126.219 126.219 129.016 -2.797 RESID 130 (L): HA 5.140 5.140 4.811 0.329 RESID 130 (L): C 176.956 176.956 176.283 0.673 RESID 130 (L): CA 53.572 53.572 54.335 -0.763 RESID 130 (L): CB 44.700 44.700 42.305 2.395 RESID 130 (L): H 8.301 8.301 8.876 -0.575 RESID 131 (T): N 113.484 113.484 118.468 -4.984 RESID 131 (T): HA 5.136 5.136 4.738 0.398 RESID 131 (T): C 175.492 175.492 173.157 2.335 RESID 131 (T): CA 61.033 61.033 59.816 1.217 RESID 131 (T): CB 70.922 70.922 71.442 -0.520 RESID 131 (T): H 9.298 9.298 8.530 0.768 RESID 132 (R): HA 5.150 5.150 4.836 0.314 RESID 132 (R): CA 55.585 55.585 54.460 1.125 RESID 132 (R): CB 33.035 33.035 30.074 2.961 RESID 133 (L): N 118.967 118.967 119.731 -0.764 RESID 133 (L): HA 4.302 4.302 4.048 0.254 RESID 133 (L): CA 56.200 56.200 55.811 0.389 RESID 133 (L): CB 41.616 41.616 40.880 0.737 RESID 133 (L): H 8.167 8.167 8.420 -0.253 RESID 134 (Y): N 124.816 124.816 123.572 1.244 RESID 134 (Y): HA 4.963 4.963 4.281 0.682 RESID 134 (Y): CA 57.154 57.154 58.404 -1.250 RESID 134 (Y): CB 38.948 38.948 37.258 1.690 RESID 134 (Y): H 7.805 7.805 8.200 -0.395 RESID 135 (N): HA 4.415 4.415 4.587 -0.172 RESID 135 (N): CA 51.995 51.995 52.113 -0.118 RESID 135 (N): CB 40.521 40.521 39.847 0.674 RESID 136 (E): HA 3.694 3.694 3.537 0.157 RESID 136 (E): C 178.797 178.797 177.947 0.850 RESID 136 (E): CA 61.052 61.052 60.075 0.977 RESID 136 (E): CB 29.353 29.353 29.353 0.000 RESID 137 (E): N 120.717 120.717 119.560 1.157 RESID 137 (E): HA 4.176 4.176 3.972 0.204 RESID 137 (E): C 179.707 179.707 178.945 0.762 RESID 137 (E): CA 59.800 59.800 59.826 -0.026 RESID 137 (E): CB 29.284 29.284 28.676 0.608 RESID 137 (E): H 8.364 8.364 8.129 0.235 RESID 138 (E): N 122.448 122.448 119.258 3.190 RESID 138 (E): HA 4.190 4.190 4.171 0.019 RESID 138 (E): C 179.927 179.927 179.415 0.512 RESID 138 (E): CA 59.129 59.129 58.800 0.329 RESID 138 (E): CB 30.064 30.064 29.334 0.730 RESID 138 (E): H 8.448 8.448 8.491 -0.043 RESID 139 (F): N 122.454 122.454 121.322 1.132 RESID 139 (F): HA 4.171 4.171 4.225 -0.054 RESID 139 (F): C 177.370 177.370 176.444 0.926 RESID 139 (F): CA 62.690 62.690 61.229 1.461 RESID 139 (F): CB 39.579 39.579 39.136 0.443 RESID 139 (F): H 8.895 8.895 8.348 0.547 RESID 140 (A): N 120.155 120.155 121.854 -1.699 RESID 140 (A): HA 4.100 4.100 3.883 0.217 RESID 140 (A): C 181.270 181.270 179.542 1.728 RESID 140 (A): CA 55.203 55.203 55.498 -0.295 RESID 140 (A): CB 17.716 17.716 18.204 -0.488 RESID 140 (A): H 8.240 8.240 8.133 0.107 RESID 141 (S): N 114.095 114.095 114.386 -0.291 RESID 141 (S): HA 4.267 4.267 4.099 0.168 RESID 141 (S): C 176.895 176.895 176.746 0.149 RESID 141 (S): CA 61.291 61.291 61.607 -0.316 RESID 141 (S): CB 62.690 62.690 62.909 -0.219 RESID 141 (S): H 7.835 7.835 8.604 -0.769 RESID 142 (L): N 126.764 126.764 123.525 3.239 RESID 142 (L): HA 3.908 3.908 4.003 -0.095 RESID 142 (L): C 176.876 176.876 178.547 -1.671 RESID 142 (L): CA 58.757 58.757 57.665 1.092 RESID 142 (L): CB 41.653 41.653 41.975 -0.322 RESID 142 (L): H 7.833 7.833 7.412 0.421 RESID 143 (V): N 119.066 119.066 118.706 0.360 RESID 143 (V): HA 3.174 3.174 3.457 -0.283 RESID 143 (V): C 178.479 178.479 177.935 0.544 RESID 143 (V): CA 66.864 66.864 67.176 -0.312 RESID 143 (V): CB 32.350 32.350 31.253 1.097 RESID 143 (V): H 8.010 8.010 8.253 -0.243 RESID 144 (Q): N 118.170 118.170 118.095 0.075 RESID 144 (Q): HA 4.028 4.028 3.954 0.074 RESID 144 (Q): C 178.335 178.335 178.148 0.187 RESID 144 (Q): CA 59.591 59.591 58.749 0.842 RESID 144 (Q): CB 32.906 32.906 28.247 4.659 RESID 144 (Q): H 7.935 7.935 8.017 -0.082 RESID 145 (Q): N 119.839 119.839 119.937 -0.098 RESID 145 (Q): HA 4.029 4.029 3.994 0.035 RESID 145 (Q): C 178.686 178.686 178.440 0.246 RESID 145 (Q): CA 59.270 59.270 59.017 0.253 RESID 145 (Q): CB 27.587 27.587 28.579 -0.992 RESID 145 (Q): H 7.986 7.986 7.988 -0.002 RESID 146 (I): N 119.900 119.900 120.371 -0.471 RESID 146 (I): HA 3.345 3.345 3.528 -0.183 RESID 146 (I): C 177.393 177.393 177.746 -0.353 RESID 146 (I): CA 66.902 66.902 65.457 1.446 RESID 146 (I): CB 38.281 38.281 37.674 0.607 RESID 146 (I): H 8.171 8.171 8.396 -0.225 RESID 147 (N): N 116.163 116.163 117.170 -1.007 RESID 147 (N): HA 4.196 4.196 4.292 -0.096 RESID 147 (N): C 179.035 179.035 177.397 1.638 RESID 147 (N): CA 56.348 56.348 56.007 0.341 RESID 147 (N): CB 38.062 38.062 37.940 0.123 RESID 147 (N): H 7.896 7.896 8.191 -0.295 RESID 148 (E): N 118.645 118.645 120.236 -1.591 RESID 148 (E): HA 3.970 3.970 4.114 -0.144 RESID 148 (E): C 179.964 179.964 178.474 1.490 RESID 148 (E): CA 59.340 59.340 58.395 0.945 RESID 148 (E): CB 29.572 29.572 29.252 0.320 RESID 148 (E): H 8.311 8.311 7.692 0.619 RESID 149 (M): N 119.218 119.218 118.026 1.192 RESID 149 (M): HA 4.140 4.140 4.228 -0.088 RESID 149 (M): C 179.419 179.419 177.598 1.821 RESID 149 (M): CA 59.040 59.040 58.736 0.304 RESID 149 (M): CB 35.293 35.293 32.516 2.777 RESID 149 (M): H 8.527 8.527 7.910 0.617 RESID 150 (L): N 118.078 118.078 115.160 2.918 RESID 150 (L): HA 4.245 4.245 4.184 0.061 RESID 150 (L): C 178.141 178.141 178.190 -0.049 RESID 150 (L): CA 55.824 55.824 55.614 0.210 RESID 150 (L): CB 41.533 41.533 41.165 0.368 RESID 150 (L): H 7.917 7.917 7.482 0.435 RESID 151 (K): N 120.096 120.096 116.820 3.276 RESID 151 (K): HA 4.181 4.181 4.323 -0.142 RESID 151 (K): C 177.029 177.029 177.179 -0.150 RESID 151 (K): CA 57.490 57.490 56.389 1.101 RESID 151 (K): CB 32.921 32.921 33.881 -0.960 RESID 151 (K): H 7.466 7.466 7.797 -0.331 RESID 152 (E): N 120.188 120.188 119.280 0.908 RESID 152 (E): HA 4.264 4.264 3.988 0.276 RESID 152 (E): C 177.259 177.259 175.171 2.088 RESID 152 (E): CA 57.070 57.070 58.036 -0.966 RESID 152 (E): CB 30.385 30.385 29.659 0.726 RESID 152 (E): H 7.820 7.820 8.522 -0.702 RESID 153 (G): N 109.046 109.046 106.184 2.862 RESID 153 (G): C 174.204 174.204 175.113 -0.909 RESID 153 (G): CA 45.327 45.327 44.906 0.422 RESID 153 (G): H 8.278 8.278 8.258 0.020 RESID 158 (H): HA 4.606 4.606 4.579 0.027 RESID 158 (H): C 174.423 174.423 174.250 0.173 RESID 158 (H): CA 56.235 56.235 56.552 -0.317 RESID 158 (H): CB 31.028 31.028 28.157 2.871 N HA C CA CB H RESID 4 (G): ----- ----- 0.160 1.198 ----- ----- RESID 5 (Y): -6.149 0.260 1.809 1.119 0.268 -0.105 RESID 6 (I): -5.765 0.205 0.248 -0.430 -0.596 0.746 RESID 7 (V): -3.790 0.167 -0.306 -1.514 0.561 -0.629 RESID 8 (R): -4.786 -0.050 0.551 -0.390 0.957 -0.321 RESID 9 (I): -2.798 -0.572 0.465 -0.291 0.195 -0.398 RESID 10 (G): -0.161 ----- -0.353 0.029 ----- -0.014 RESID 11 (E): -3.261 0.023 0.846 -0.979 1.100 -0.105 RESID 12 (M): -1.552 -0.072 0.449 -1.055 -2.853 0.105 RESID 13 (A): 2.059 -0.358 0.337 0.286 -0.266 -0.050 RESID 14 (P): ----- -0.131 0.111 0.921 0.896 ----- RESID 15 (D): -0.136 0.254 0.658 -1.120 -0.365 0.026 RESID 16 (F): -3.176 -0.046 -0.750 0.134 -1.413 0.153 RESID 17 (T): -1.690 0.008 -0.826 0.453 1.289 0.114 RESID 18 (I): 0.360 0.385 -1.424 -0.110 2.189 0.543 RESID 19 (T): 0.631 0.017 -0.184 0.036 -0.198 0.380 RESID 20 (L): -1.237 0.430 1.578 0.008 -0.567 0.134 RESID 21 (T): -3.763 -0.184 -0.259 -0.495 -0.137 0.002 RESID 22 (D): -0.918 -0.034 0.893 -0.030 0.649 -0.347 RESID 23 (G): -0.063 ----- 0.385 -0.178 ----- 0.344 RESID 24 (K): -0.412 0.003 -0.635 1.658 0.984 0.167 RESID 25 (Q): -5.300 0.299 0.974 -0.586 1.930 -0.293 RESID 26 (V): 1.264 -0.151 0.246 1.855 1.361 0.079 RESID 27 (T): 4.111 0.322 1.448 0.143 -1.087 0.196 RESID 28 (L): 6.926 -0.215 1.400 1.816 -2.555 -0.046 RESID 29 (S): 0.414 -0.152 1.887 -0.209 -1.704 0.466 RESID 30 (S): 2.826 0.035 -0.139 0.912 -0.307 0.261 RESID 31 (L): 1.380 -0.109 -0.631 -0.442 -1.004 0.640 RESID 32 (R): -1.792 0.290 0.541 -0.248 -0.378 -0.554 RESID 33 (G): 1.893 ----- 0.351 -0.244 ----- 0.722 RESID 34 (K): 1.483 -0.459 -0.017 0.725 -1.191 0.544 RESID 35 (V): -1.946 -0.241 0.508 1.366 1.167 0.020 RESID 36 (V): -4.797 0.236 0.205 -1.093 2.416 0.057 RESID 37 (M): -1.645 0.225 -0.492 -0.698 1.225 -0.339 RESID 38 (L): -3.697 0.133 0.724 -1.272 0.089 -0.175 RESID 39 (Q): -0.427 0.623 1.325 0.091 -1.799 -0.335 RESID 40 (F): 0.119 -0.459 -0.301 1.613 -1.381 -0.708 RESID 41 (T): 2.196 0.660 -0.834 -0.588 0.554 -0.486 RESID 42 (A): 1.707 -0.497 1.574 1.363 -0.449 -0.770 RESID 43 (S): 2.166 -0.825 0.412 -0.173 0.122 1.155 RESID 44 (W): 0.728 -0.280 1.443 -1.399 1.107 -0.738 RESID 45 (C): 2.818 0.102 0.249 -1.099 1.128 -0.391 RESID 46 (G): ----- ----- ----- 0.756 ----- ----- RESID 47 (V): ----- -0.053 ----- 1.580 0.365 ----- RESID 48 (C): ----- -0.611 2.317 4.864 2.037 ----- RESID 49 (R): -4.892 -0.208 1.136 1.532 0.544 0.112 RESID 50 (K): -1.434 -0.106 0.053 0.369 0.369 -0.551 RESID 51 (E): -2.764 -0.121 0.210 -1.256 0.763 0.345 RESID 52 (M): -1.413 -0.518 -1.174 0.823 2.362 -0.524 RESID 53 (P): ----- -0.124 -0.494 -0.446 0.318 ----- RESID 54 (F): -1.045 0.015 -0.223 -1.087 -0.410 -0.427 RESID 55 (I): 0.987 -0.089 0.874 0.317 -0.419 -1.161 RESID 56 (E): 2.158 0.397 -1.734 -0.193 0.439 -0.344 RESID 57 (K): -5.395 0.042 -0.820 0.173 1.198 -0.079 RESID 58 (D): -2.412 0.122 -0.806 -0.013 -0.309 0.265 RESID 59 (I): -3.110 0.021 -0.661 0.668 0.820 -0.633 RESID 60 (W): -1.049 0.243 -0.779 -0.129 0.331 0.578 RESID 61 (L): -5.645 -0.257 0.315 -0.919 0.272 0.247 RESID 62 (K): -2.513 0.004 0.750 -1.609 -0.029 -2.120 RESID 63 (H): 0.097 0.384 1.669 -0.268 0.703 -0.538 RESID 64 (K): 1.308 1.198 0.098 0.464 -1.574 -0.135 RESID 65 (D): -0.330 -0.238 -3.103 -0.050 -2.886 -0.024 RESID 66 (N): 4.614 0.369 1.194 -3.295 1.681 -0.050 RESID 67 (A): 10.375 0.038 2.717 1.207 -1.824 0.463 RESID 68 (D): -1.585 0.000 -0.469 -0.411 -1.978 0.873 RESID 69 (F): -1.586 0.279 1.046 0.459 0.437 -0.174 RESID 70 (A): 1.462 -0.429 -2.476 1.127 0.600 -0.230 RESID 71 (L): -2.542 -0.008 -0.479 -0.621 1.736 -1.385 RESID 72 (I): -1.799 -0.249 0.570 0.201 0.499 -0.891 RESID 73 (G): -0.414 ----- -0.038 0.428 ----- 0.443 RESID 74 (I): 0.418 -0.969 0.556 1.566 -3.119 0.011 RESID 75 (D): 1.199 0.121 -0.863 -1.274 -1.972 -0.322 RESID 76 (R): 2.181 0.148 -0.835 1.358 1.658 0.041 RESID 77 (D): 14.871 -0.299 -2.298 1.975 -0.680 -0.309 RESID 78 (E): -6.883 0.318 -0.590 -0.217 2.480 -0.889 RESID 79 (P): ----- 0.049 0.132 -0.147 0.301 ----- RESID 80 (L): 0.761 -0.117 -0.561 0.009 1.058 0.466 RESID 81 (E): -1.721 -0.093 1.306 1.177 0.454 0.512 RESID 82 (K): -1.505 0.116 0.522 -0.242 1.504 -0.731 RESID 83 (V): 2.356 -0.153 -0.297 0.865 -0.083 -0.069 RESID 84 (L): -0.778 -0.004 1.579 0.272 1.532 0.853 RESID 85 (A): -1.246 0.120 1.091 0.025 -0.462 -0.645 RESID 86 (F): 3.065 0.830 2.216 -4.502 -0.086 -0.401 RESID 87 (A): 1.971 -0.259 0.776 0.237 -0.990 0.258 RESID 88 (K): 0.326 0.044 1.350 0.522 0.500 -0.141 RESID 89 (S): -0.890 -0.127 1.613 0.680 -0.097 0.767 RESID 90 (T): -1.818 -0.182 0.197 1.370 -0.274 0.153 RESID 91 (G): -0.757 ----- 1.531 1.295 ----- -0.420 RESID 92 (V): -9.182 0.643 3.312 -2.057 1.685 -1.446 RESID 93 (T): -2.612 0.339 1.377 -3.148 1.034 2.014 RESID 94 (Y): 1.344 0.199 -1.503 0.576 -2.303 -0.819 RESID 95 (P): ----- -0.111 -0.346 1.049 0.594 ----- RESID 96 (L): -0.139 -0.099 -0.544 -0.610 0.544 -0.104 RESID 97 (G): -0.263 ----- -0.644 0.462 ----- 0.029 RESID 98 (L): 1.365 -0.032 1.342 0.866 -0.122 -0.240 RESID 99 (D): -4.272 0.224 0.850 0.413 -0.336 -0.526 RESID 100 (P): ----- 0.135 2.722 0.547 0.327 ----- RESID 101 (G): 3.695 ----- -0.561 1.217 ----- 1.024 RESID 102 (A): -4.255 0.248 -0.941 -0.122 0.879 0.192 RESID 103 (D): -0.139 -0.085 1.256 0.847 -0.246 -1.632 RESID 104 (I): 6.284 -0.089 1.638 3.594 -0.445 2.984 RESID 105 (F): 4.875 -0.218 1.422 1.788 -1.161 0.513 RESID 106 (A): -4.135 0.261 1.108 -0.864 0.479 0.935 RESID 107 (K): 0.820 0.198 -0.652 -0.038 0.767 0.550 RESID 108 (Y): 0.256 -0.091 2.306 0.662 -0.457 0.569 RESID 109 (A): 7.565 0.030 -0.185 0.078 0.621 0.970 RESID 110 (L): -2.126 -0.019 0.561 -0.447 -0.086 -0.807 RESID 111 (R): -1.274 -0.408 0.035 1.534 0.300 -0.352 RESID 112 (D): -2.647 0.010 0.506 -1.223 -0.242 -0.300 RESID 113 (A): -0.476 -0.007 0.377 0.066 3.210 0.292 RESID 114 (G): ----- ----- ----- -0.483 ----- ----- RESID 115 (I): 2.995 0.012 ----- -1.617 0.061 -0.027 RESID 116 (T): -10.151 -0.921 ----- 0.211 0.391 -0.913 RESID 117 (R): 3.670 -0.002 -0.978 1.294 -3.035 -1.011 RESID 118 (N): -4.849 0.771 -0.251 -1.430 1.558 -0.962 RESID 119 (V): -3.102 -0.200 -0.330 0.164 2.426 0.004 RESID 120 (L): -2.442 0.325 -0.044 0.064 1.371 0.422 RESID 121 (I): 3.492 -0.351 -0.871 1.015 1.304 0.412 RESID 122 (D): -2.947 -0.374 0.074 0.043 -1.303 0.212 RESID 123 (R): -5.863 -0.062 1.123 -0.939 0.315 -0.851 RESID 124 (E): -0.528 0.087 -0.929 -0.923 0.445 -0.648 RESID 125 (G): -1.410 ----- 0.503 0.186 ----- 0.265 RESID 126 (K): 2.147 -0.484 0.663 0.781 -1.586 -0.256 RESID 127 (I): -1.295 -0.590 1.239 1.346 0.334 -0.459 RESID 128 (V): -2.563 0.336 0.515 -0.786 1.457 0.482 RESID 129 (K): 0.287 -0.201 -1.489 2.465 3.575 0.312 RESID 130 (L): -2.797 0.329 0.673 -0.763 2.395 -0.575 RESID 131 (T): -4.984 0.398 2.335 1.217 -0.520 0.768 RESID 132 (R): ----- 0.314 ----- 1.125 2.961 ----- RESID 133 (L): -0.764 0.254 ----- 0.389 0.737 -0.253 RESID 134 (Y): 1.244 0.682 ----- -1.250 1.690 -0.395 RESID 135 (N): ----- -0.172 ----- -0.118 0.674 ----- RESID 136 (E): ----- 0.157 0.850 0.977 0.000 ----- RESID 137 (E): 1.157 0.204 0.762 -0.026 0.608 0.235 RESID 138 (E): 3.190 0.019 0.512 0.329 0.730 -0.043 RESID 139 (F): 1.132 -0.054 0.926 1.461 0.443 0.547 RESID 140 (A): -1.699 0.217 1.728 -0.295 -0.488 0.107 RESID 141 (S): -0.291 0.168 0.149 -0.316 -0.219 -0.769 RESID 142 (L): 3.239 -0.095 -1.671 1.092 -0.322 0.421 RESID 143 (V): 0.360 -0.283 0.544 -0.312 1.097 -0.243 RESID 144 (Q): 0.075 0.074 0.187 0.842 4.659 -0.082 RESID 145 (Q): -0.098 0.035 0.246 0.253 -0.992 -0.002 RESID 146 (I): -0.471 -0.183 -0.353 1.446 0.607 -0.225 RESID 147 (N): -1.007 -0.096 1.638 0.341 0.123 -0.295 RESID 148 (E): -1.591 -0.144 1.490 0.945 0.320 0.619 RESID 149 (M): 1.192 -0.088 1.821 0.304 2.777 0.617 RESID 150 (L): 2.918 0.061 -0.049 0.210 0.368 0.435 RESID 151 (K): 3.276 -0.142 -0.150 1.101 -0.960 -0.331 RESID 152 (E): 0.908 0.276 2.088 -0.966 0.726 -0.702 RESID 153 (G): 2.862 ----- -0.909 0.422 ----- 0.020 RESID 158 (H): ----- 0.027 0.173 -0.317 2.871 ----- DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 137 Average Difference: 0.391 +/- 3.351 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 164 Average Difference: -0.014 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 142 Average Difference: -0.334 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 152 Average Difference: -0.193 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 140 Average Difference: -0.301 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 137 Average Difference: 0.044 +/- 0.642 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.641 -0.711 RESID 3 (L): CA 58.669 58.669 54.549 4.120 RESID 3 (L): CB 42.010 42.010 42.423 -0.413 RESID 4 (G): C 173.604 173.604 173.527 0.077 RESID 4 (G): CA 46.072 46.072 45.336 0.736 RESID 5 (Y): N 116.195 116.195 118.660 -2.465 RESID 5 (Y): HA 4.769 4.769 4.548 0.221 RESID 5 (Y): C 177.898 177.898 176.434 1.464 RESID 5 (Y): CA 60.102 60.102 58.082 2.020 RESID 5 (Y): CB 39.615 39.615 39.484 0.131 RESID 5 (Y): H 7.849 7.849 7.808 0.041 RESID 6 (I): N 115.338 115.338 118.297 -2.959 RESID 6 (I): HA 4.514 4.514 4.423 0.091 RESID 6 (I): C 175.977 175.977 175.517 0.460 RESID 6 (I): CA 61.623 61.623 61.153 0.470 RESID 6 (I): CB 38.270 38.270 38.458 -0.188 RESID 6 (I): H 8.687 8.687 8.078 0.609 RESID 7 (V): N 113.122 113.122 121.027 -7.905 RESID 7 (V): HA 4.730 4.730 4.074 0.656 RESID 7 (V): C 174.331 174.331 174.272 0.059 RESID 7 (V): CA 58.867 58.867 61.260 -2.393 RESID 7 (V): CB 34.475 34.475 33.138 1.337 RESID 7 (V): H 6.845 6.845 7.431 -0.586 RESID 8 (R): N 117.597 117.597 123.197 -5.600 RESID 8 (R): HA 4.539 4.539 4.651 -0.112 RESID 8 (R): C 175.618 175.618 175.579 0.039 RESID 8 (R): CA 53.717 53.717 53.529 0.188 RESID 8 (R): CB 34.126 34.126 32.070 2.056 RESID 8 (R): H 7.978 7.978 8.114 -0.136 RESID 9 (I): N 118.377 118.377 121.147 -2.770 RESID 9 (I): HA 3.465 3.465 4.041 -0.576 RESID 9 (I): C 177.771 177.771 177.329 0.442 RESID 9 (I): CA 62.350 62.350 62.412 -0.062 RESID 9 (I): CB 37.049 37.049 37.189 -0.140 RESID 9 (I): H 8.085 8.085 8.464 -0.379 RESID 10 (G): N 115.204 115.204 115.405 -0.201 RESID 10 (G): C 174.235 174.235 174.588 -0.353 RESID 10 (G): CA 44.763 44.763 44.718 0.045 RESID 10 (G): H 9.149 9.149 9.230 -0.081 RESID 11 (E): N 119.157 119.157 122.505 -3.348 RESID 11 (E): HA 4.392 4.392 4.325 0.067 RESID 11 (E): C 176.729 176.729 175.910 0.819 RESID 11 (E): CA 55.108 55.108 56.209 -1.101 RESID 11 (E): CB 31.473 31.473 30.316 1.157 RESID 11 (E): H 7.631 7.631 7.717 -0.086 RESID 12 (M): N 119.646 119.646 120.702 -1.056 RESID 12 (M): HA 4.593 4.593 4.438 0.155 RESID 12 (M): C 177.162 177.162 176.393 0.769 RESID 12 (M): CA 54.475 54.475 55.336 -0.861 RESID 12 (M): CB 30.749 30.749 33.092 -2.343 RESID 12 (M): H 8.566 8.566 8.456 0.110 RESID 13 (A): N 129.735 129.735 128.448 1.287 RESID 13 (A): HA 4.293 4.293 4.519 -0.226 RESID 13 (A): C 175.992 175.992 176.130 -0.138 RESID 13 (A): CA 50.676 50.676 50.855 -0.179 RESID 13 (A): CB 18.125 18.125 18.439 -0.314 RESID 13 (A): H 8.626 8.626 8.673 -0.047 RESID 14 (P): HA 4.253 4.253 4.402 -0.149 RESID 14 (P): C 176.066 176.066 176.114 -0.048 RESID 14 (P): CA 63.478 63.478 62.130 1.349 RESID 14 (P): CB 32.987 32.987 32.177 0.810 RESID 15 (D): N 123.075 123.075 119.844 3.231 RESID 15 (D): HA 4.700 4.700 4.552 0.148 RESID 15 (D): C 176.067 176.067 175.458 0.609 RESID 15 (D): CA 53.628 53.628 54.309 -0.681 RESID 15 (D): CB 41.613 41.613 41.849 -0.236 RESID 15 (D): H 8.373 8.373 8.389 -0.016 RESID 16 (F): N 114.256 114.256 111.835 2.421 RESID 16 (F): HA 4.869 4.869 4.897 -0.028 RESID 16 (F): C 173.028 173.028 173.347 -0.319 RESID 16 (F): CA 56.721 56.721 57.302 -0.581 RESID 16 (F): CB 40.560 40.560 41.064 -0.504 RESID 16 (F): H 7.950 7.950 8.077 -0.127 RESID 17 (T): N 116.459 116.459 118.928 -2.469 RESID 17 (T): HA 5.244 5.244 5.241 0.003 RESID 17 (T): C 172.722 172.722 173.622 -0.900 RESID 17 (T): CA 62.061 62.061 61.215 0.846 RESID 17 (T): CB 70.882 70.882 69.809 1.073 RESID 17 (T): H 8.596 8.596 8.567 0.029 RESID 18 (I): N 128.165 128.165 127.141 1.024 RESID 18 (I): HA 4.995 4.995 4.639 0.356 RESID 18 (I): C 172.309 172.309 174.324 -2.015 RESID 18 (I): CA 59.123 59.123 58.871 0.252 RESID 18 (I): CB 43.984 43.984 41.609 2.375 RESID 18 (I): H 9.574 9.574 8.431 1.143 RESID 19 (T): N 124.473 124.473 124.630 -0.157 RESID 19 (T): HA 4.821 4.821 4.687 0.134 RESID 19 (T): C 174.104 174.104 174.326 -0.222 RESID 19 (T): CA 62.316 62.316 62.193 0.124 RESID 19 (T): CB 69.287 69.287 69.020 0.267 RESID 19 (T): H 9.081 9.081 8.721 0.360 RESID 20 (L): N 125.167 125.167 127.848 -2.681 RESID 20 (L): HA 5.082 5.082 4.560 0.522 RESID 20 (L): C 181.023 181.023 179.398 1.625 RESID 20 (L): CA 54.191 54.191 54.770 -0.579 RESID 20 (L): CB 42.219 42.219 42.550 -0.331 RESID 20 (L): H 9.227 9.227 9.162 0.065 RESID 21 (T): N 109.887 109.887 113.428 -3.541 RESID 21 (T): HA 3.831 3.831 4.006 -0.175 RESID 21 (T): C 174.716 174.716 175.398 -0.682 RESID 21 (T): CA 64.992 64.992 65.440 -0.448 RESID 21 (T): CB 68.529 68.529 68.788 -0.259 RESID 21 (T): H 8.603 8.603 8.825 -0.222 RESID 22 (D): N 117.311 117.311 119.906 -2.595 RESID 22 (D): HA 4.594 4.594 4.725 -0.131 RESID 22 (D): C 177.771 177.771 176.241 1.530 RESID 22 (D): CA 53.173 53.173 52.979 0.194 RESID 22 (D): CB 40.449 40.449 40.350 0.099 RESID 22 (D): H 7.530 7.530 7.894 -0.364 RESID 23 (G): N 108.847 108.847 108.001 0.846 RESID 23 (G): C 174.806 174.806 173.935 0.871 RESID 23 (G): CA 45.028 45.028 45.682 -0.654 RESID 23 (G): H 8.203 8.203 7.848 0.355 RESID 24 (K): N 122.092 122.092 120.323 1.769 RESID 24 (K): HA 4.267 4.267 4.533 -0.266 RESID 24 (K): C 175.350 175.350 175.596 -0.246 RESID 24 (K): CA 57.060 57.060 54.711 2.349 RESID 24 (K): CB 33.271 33.271 33.122 0.149 RESID 24 (K): H 7.881 7.881 7.657 0.224 RESID 25 (Q): N 119.585 119.585 124.506 -4.921 RESID 25 (Q): HA 5.561 5.561 5.483 0.078 RESID 25 (Q): C 176.631 176.631 175.895 0.736 RESID 25 (Q): CA 54.572 54.572 55.124 -0.552 RESID 25 (Q): CB 31.621 31.621 30.254 1.367 RESID 25 (Q): H 8.365 8.365 8.701 -0.336 RESID 26 (V): N 123.115 123.115 120.630 2.485 RESID 26 (V): HA 4.466 4.466 4.603 -0.137 RESID 26 (V): C 174.390 174.390 174.273 0.117 RESID 26 (V): CA 61.142 61.142 59.566 1.576 RESID 26 (V): CB 35.962 35.962 35.330 0.633 RESID 26 (V): H 9.069 9.069 8.732 0.337 RESID 27 (T): N 122.509 122.509 119.175 3.334 RESID 27 (T): HA 5.437 5.437 4.993 0.444 RESID 27 (T): C 176.330 176.330 175.159 1.171 RESID 27 (T): CA 60.068 60.068 60.058 0.010 RESID 27 (T): CB 70.655 70.655 70.812 -0.157 RESID 27 (T): H 8.256 8.256 8.068 0.188 RESID 28 (L): N 131.816 131.816 126.051 5.765 RESID 28 (L): HA 3.607 3.607 3.821 -0.214 RESID 28 (L): C 180.093 180.093 178.086 2.007 RESID 28 (L): CA 59.264 59.264 57.851 1.413 RESID 28 (L): CB 39.396 39.396 41.938 -2.542 RESID 28 (L): H 8.311 8.311 7.998 0.313 RESID 29 (S): N 114.727 114.727 113.148 1.579 RESID 29 (S): HA 4.003 4.003 4.084 -0.081 RESID 29 (S): C 177.762 177.762 176.270 1.492 RESID 29 (S): CA 60.896 60.896 61.156 -0.260 RESID 29 (S): CB 61.091 61.091 62.597 -1.506 RESID 29 (S): H 9.491 9.491 8.673 0.818 RESID 30 (S): N 119.100 119.100 117.676 1.424 RESID 30 (S): HA 4.476 4.476 4.324 0.152 RESID 30 (S): C 175.104 175.104 174.740 0.364 RESID 30 (S): CA 60.661 60.661 60.925 -0.264 RESID 30 (S): CB 63.174 63.174 63.443 -0.269 RESID 30 (S): H 7.878 7.878 7.581 0.297 RESID 31 (L): N 121.415 121.415 119.833 1.582 RESID 31 (L): HA 4.258 4.258 4.537 -0.279 RESID 31 (L): C 175.710 175.710 175.660 0.050 RESID 31 (L): CA 53.804 53.804 53.298 0.506 RESID 31 (L): CB 41.285 41.285 41.412 -0.127 RESID 31 (L): H 8.026 8.026 7.608 0.418 RESID 32 (R): N 119.061 119.061 120.250 -1.189 RESID 32 (R): HA 4.411 4.411 4.152 0.259 RESID 32 (R): C 177.585 177.585 177.021 0.564 RESID 32 (R): CA 57.590 57.590 56.953 0.637 RESID 32 (R): CB 29.497 29.497 30.173 -0.676 RESID 32 (R): H 6.788 6.788 7.148 -0.360 RESID 33 (G): N 114.033 114.033 109.916 4.117 RESID 33 (G): C 173.456 173.456 172.960 0.496 RESID 33 (G): CA 44.684 44.684 45.088 -0.404 RESID 33 (G): H 9.120 9.120 8.472 0.648 RESID 34 (K): N 120.270 120.270 119.784 0.486 RESID 34 (K): HA 4.606 4.606 5.134 -0.528 RESID 34 (K): C 175.350 175.350 175.598 -0.248 RESID 34 (K): CA 54.786 54.786 53.868 0.918 RESID 34 (K): CB 34.125 34.125 35.807 -1.683 RESID 34 (K): H 8.146 8.146 7.267 0.879 RESID 35 (V): N 122.059 122.059 122.616 -0.557 RESID 35 (V): HA 4.020 4.020 4.178 -0.158 RESID 35 (V): C 174.699 174.699 174.394 0.305 RESID 35 (V): CA 63.108 63.108 61.857 1.251 RESID 35 (V): CB 33.022 33.022 32.342 0.680 RESID 35 (V): H 8.757 8.757 8.114 0.643 RESID 36 (V): N 125.815 125.815 129.756 -3.941 RESID 36 (V): HA 4.856 4.856 4.689 0.167 RESID 36 (V): C 174.622 174.622 174.418 0.204 RESID 36 (V): CA 60.078 60.078 60.574 -0.496 RESID 36 (V): CB 35.605 35.605 32.743 2.862 RESID 36 (V): H 8.485 8.485 8.275 0.210 RESID 37 (M): N 126.478 126.478 128.299 -1.821 RESID 37 (M): HA 5.383 5.383 5.258 0.125 RESID 37 (M): C 173.473 173.473 173.493 -0.020 RESID 37 (M): CA 53.661 53.661 52.979 0.682 RESID 37 (M): CB 35.948 35.948 35.637 0.311 RESID 37 (M): H 8.694 8.694 8.935 -0.241 RESID 38 (L): N 124.275 124.275 125.525 -1.250 RESID 38 (L): HA 5.100 5.100 5.347 -0.247 RESID 38 (L): C 175.828 175.828 175.042 0.786 RESID 38 (L): CA 52.144 52.144 53.370 -1.226 RESID 38 (L): CB 42.898 42.898 45.463 -2.565 RESID 38 (L): H 9.181 9.181 9.232 -0.051 RESID 39 (Q): N 124.390 124.390 118.440 5.950 RESID 39 (Q): HA 5.369 5.369 5.200 0.169 RESID 39 (Q): C 175.696 175.696 174.656 1.040 RESID 39 (Q): CA 54.025 54.025 53.804 0.221 RESID 39 (Q): CB 28.735 28.735 31.718 -2.983 RESID 39 (Q): H 8.325 8.325 8.202 0.123 RESID 40 (F): N 128.800 128.800 124.342 4.458 RESID 40 (F): HA 5.182 5.182 5.745 -0.563 RESID 40 (F): C 175.432 175.432 176.138 -0.706 RESID 40 (F): CA 59.370 59.370 56.965 2.405 RESID 40 (F): CB 39.256 39.256 39.436 -0.180 RESID 40 (F): H 8.899 8.899 9.379 -0.480 RESID 41 (T): N 117.616 117.616 116.591 1.025 RESID 41 (T): HA 5.274 5.274 4.689 0.585 RESID 41 (T): C 170.795 170.795 172.386 -1.591 RESID 41 (T): CA 59.448 59.448 59.171 0.277 RESID 41 (T): CB 70.892 70.892 71.593 -0.701 RESID 41 (T): H 8.589 8.589 8.772 -0.183 RESID 42 (A): N 122.005 122.005 122.178 -0.173 RESID 42 (A): HA 4.162 4.162 4.829 -0.667 RESID 42 (A): C 177.618 177.618 176.607 1.011 RESID 42 (A): CA 52.454 52.454 51.056 1.398 RESID 42 (A): CB 20.704 20.704 21.001 -0.297 RESID 42 (A): H 7.201 7.201 7.765 -0.564 RESID 43 (S): N 117.426 117.426 119.036 -1.610 RESID 43 (S): HA 1.542 1.542 2.301 -0.759 RESID 43 (S): C 174.845 174.845 175.165 -0.320 RESID 43 (S): CA 60.202 60.202 60.501 -0.299 RESID 43 (S): CB 63.040 63.040 62.939 0.101 RESID 43 (S): H 9.472 9.472 8.545 0.927 RESID 44 (W): N 116.512 116.512 117.038 -0.526 RESID 44 (W): HA 4.495 4.495 4.765 -0.270 RESID 44 (W): C 176.297 176.297 175.996 0.301 RESID 44 (W): CA 53.405 53.405 55.025 -1.620 RESID 44 (W): CB 29.450 29.450 28.517 0.933 RESID 44 (W): H 6.345 6.345 7.074 -0.729 RESID 45 (C): N 125.015 125.015 121.003 4.012 RESID 45 (C): HA 4.501 4.501 4.379 0.122 RESID 45 (C): C 176.409 176.409 175.984 0.425 RESID 45 (C): CA 58.904 58.904 58.421 0.483 RESID 45 (C): CB 28.203 28.203 29.548 -1.345 RESID 45 (C): H 6.982 6.982 7.092 -0.110 RESID 46 (G): CA 47.225 47.225 46.342 0.883 RESID 47 (V): HA 3.804 3.804 3.694 0.110 RESID 47 (V): CA 66.661 66.661 65.247 1.414 RESID 47 (V): CB 31.506 31.506 31.705 -0.199 RESID 48 (C): HA 3.875 3.875 4.257 -0.382 RESID 48 (C): C 177.961 177.961 175.947 2.014 RESID 48 (C): CA 65.053 65.053 62.561 2.492 RESID 48 (C): CB 28.741 28.741 26.576 2.165 RESID 49 (R): N 115.039 115.039 119.335 -4.296 RESID 49 (R): HA 3.898 3.898 4.176 -0.278 RESID 49 (R): C 177.871 177.871 176.926 0.945 RESID 49 (R): CA 59.837 59.837 58.128 1.709 RESID 49 (R): CB 30.585 30.585 29.950 0.635 RESID 49 (R): H 7.658 7.658 7.491 0.167 RESID 50 (K): N 117.909 117.909 119.525 -1.616 RESID 50 (K): HA 4.098 4.098 4.005 0.093 RESID 50 (K): C 177.723 177.723 177.451 0.272 RESID 50 (K): CA 58.198 58.198 59.328 -1.130 RESID 50 (K): CB 32.803 32.803 32.430 0.373 RESID 50 (K): H 7.385 7.385 7.979 -0.594 RESID 51 (E): N 117.196 117.196 119.574 -2.378 RESID 51 (E): HA 3.453 3.453 3.779 -0.326 RESID 51 (E): C 179.194 179.194 178.957 0.237 RESID 51 (E): CA 57.754 57.754 58.586 -0.832 RESID 51 (E): CB 29.825 29.825 29.011 0.814 RESID 51 (E): H 7.764 7.764 7.320 0.444 RESID 52 (M): N 118.785 118.785 121.771 -2.986 RESID 52 (M): HA 3.979 3.979 4.453 -0.474 RESID 52 (M): C 174.346 174.346 175.424 -1.078 RESID 52 (M): CA 62.384 62.384 59.960 2.424 RESID 52 (M): CB 32.805 32.805 29.994 2.811 RESID 52 (M): H 8.100 8.100 8.726 -0.626 RESID 53 (P): HA 4.299 4.299 4.250 0.049 RESID 53 (P): C 179.242 179.242 179.387 -0.145 RESID 53 (P): CA 65.708 65.708 66.181 -0.473 RESID 53 (P): CB 31.570 31.570 31.438 0.132 RESID 54 (F): N 116.067 116.067 117.420 -1.353 RESID 54 (F): HA 4.372 4.372 4.364 0.008 RESID 54 (F): C 178.283 178.283 178.451 -0.168 RESID 54 (F): CA 61.249 61.249 62.730 -1.481 RESID 54 (F): CB 38.366 38.366 38.893 -0.527 RESID 54 (F): H 7.251 7.251 7.854 -0.603 RESID 55 (I): N 122.051 122.051 119.890 2.161 RESID 55 (I): HA 3.746 3.746 3.962 -0.216 RESID 55 (I): C 179.005 179.005 178.432 0.573 RESID 55 (I): CA 66.678 66.678 66.300 0.378 RESID 55 (I): CB 37.449 37.449 37.813 -0.364 RESID 55 (I): H 7.935 7.935 9.221 -1.286 RESID 56 (E): N 120.941 120.941 119.672 1.269 RESID 56 (E): HA 4.578 4.578 4.263 0.315 RESID 56 (E): C 177.034 177.034 179.208 -2.174 RESID 56 (E): CA 59.607 59.607 59.915 -0.308 RESID 56 (E): CB 29.640 29.640 29.167 0.473 RESID 56 (E): H 8.657 8.657 8.223 0.434 RESID 57 (K): N 114.712 114.712 119.383 -4.671 RESID 57 (K): HA 4.165 4.165 4.066 0.099 RESID 57 (K): C 177.831 177.831 178.926 -1.095 RESID 57 (K): CA 59.905 59.905 59.631 0.274 RESID 57 (K): CB 33.873 33.873 32.605 1.268 RESID 57 (K): H 7.719 7.719 8.132 -0.413 RESID 58 (D): N 114.953 114.953 117.779 -2.826 RESID 58 (D): HA 4.843 4.843 4.728 0.115 RESID 58 (D): C 176.515 176.515 179.254 -2.739 RESID 58 (D): CA 56.125 56.125 56.772 -0.647 RESID 58 (D): CB 42.087 42.087 42.330 -0.243 RESID 58 (D): H 8.783 8.783 8.535 0.248 RESID 59 (I): N 115.807 115.807 121.715 -5.908 RESID 59 (I): HA 4.268 4.268 3.900 0.368 RESID 59 (I): C 176.369 176.369 177.414 -1.045 RESID 59 (I): CA 63.757 63.757 64.830 -1.073 RESID 59 (I): CB 40.396 40.396 38.572 1.824 RESID 59 (I): H 7.455 7.455 7.910 -0.455 RESID 60 (W): N 120.937 120.937 121.184 -0.247 RESID 60 (W): HA 4.727 4.727 4.448 0.279 RESID 60 (W): C 177.428 177.428 178.053 -0.625 RESID 60 (W): CA 60.644 60.644 59.986 0.658 RESID 60 (W): CB 30.907 30.907 30.628 0.279 RESID 60 (W): H 9.012 9.012 8.743 0.269 RESID 61 (L): N 113.624 113.624 120.157 -6.533 RESID 61 (L): HA 3.572 3.572 3.882 -0.310 RESID 61 (L): C 179.473 179.473 178.603 0.870 RESID 61 (L): CA 57.569 57.569 58.029 -0.460 RESID 61 (L): CB 41.040 41.040 41.443 -0.403 RESID 61 (L): H 9.210 9.210 8.207 1.003 RESID 62 (K): N 112.991 112.991 115.393 -2.402 RESID 62 (K): HA 3.889 3.889 3.946 -0.057 RESID 62 (K): C 178.111 178.111 177.626 0.485 RESID 62 (K): CA 56.667 56.667 57.786 -1.119 RESID 62 (K): CB 31.651 31.651 32.380 -0.729 RESID 62 (K): H 6.216 6.216 7.798 -1.582 RESID 63 (H): N 114.656 114.656 113.739 0.917 RESID 63 (H): HA 4.943 4.943 4.708 0.235 RESID 63 (H): C 177.057 177.057 175.442 1.615 RESID 63 (H): CA 56.133 56.133 56.454 -0.321 RESID 63 (H): CB 33.235 33.235 32.638 0.597 RESID 63 (H): H 7.067 7.067 7.548 -0.481 RESID 64 (K): N 119.155 119.155 117.533 1.622 RESID 64 (K): HA 3.513 3.513 2.441 1.072 RESID 64 (K): C 177.074 177.074 177.174 -0.100 RESID 64 (K): CA 59.166 59.166 58.848 0.318 RESID 64 (K): CB 28.740 28.740 30.127 -1.387 RESID 64 (K): H 8.114 8.114 8.441 -0.327 RESID 65 (D): N 117.882 117.882 118.394 -0.512 RESID 65 (D): HA 4.714 4.714 4.773 -0.059 RESID 65 (D): C 175.195 175.195 177.784 -2.589 RESID 65 (D): CA 54.204 54.204 55.153 -0.949 RESID 65 (D): CB 40.564 40.564 41.851 -1.287 RESID 65 (D): H 7.963 7.963 8.046 -0.083 RESID 66 (N): N 122.091 122.091 117.738 4.353 RESID 66 (N): HA 4.659 4.659 4.223 0.436 RESID 66 (N): C 176.046 176.046 175.178 0.868 RESID 66 (N): CA 52.799 52.799 54.526 -1.727 RESID 66 (N): CB 39.054 39.054 37.823 1.231 RESID 66 (N): H 8.184 8.184 8.435 -0.251 RESID 67 (A): N 128.893 128.893 116.701 12.192 RESID 67 (A): HA 4.295 4.295 3.858 0.437 RESID 67 (A): C 177.886 177.886 177.320 0.566 RESID 67 (A): CA 54.049 54.049 54.305 -0.256 RESID 67 (A): CB 18.549 18.549 18.287 0.262 RESID 67 (A): H 8.806 8.806 8.464 0.342 RESID 68 (D): N 116.612 116.612 116.681 -0.069 RESID 68 (D): HA 4.823 4.823 4.987 -0.164 RESID 68 (D): C 173.310 173.310 173.766 -0.456 RESID 68 (D): CA 54.202 54.202 53.640 0.562 RESID 68 (D): CB 40.892 40.892 43.005 -2.113 RESID 68 (D): H 8.759 8.759 7.909 0.850 RESID 69 (F): N 119.640 119.640 121.921 -2.281 RESID 69 (F): HA 5.741 5.741 5.392 0.349 RESID 69 (F): C 173.860 173.860 172.761 1.099 RESID 69 (F): CA 56.192 56.192 55.841 0.351 RESID 69 (F): CB 43.496 43.496 42.205 1.291 RESID 69 (F): H 7.912 7.912 8.112 -0.200 RESID 70 (A): N 130.226 130.226 131.795 -1.569 RESID 70 (A): HA 4.321 4.321 4.743 -0.422 RESID 70 (A): C 171.945 171.945 174.733 -2.788 RESID 70 (A): CA 51.573 51.573 50.213 1.360 RESID 70 (A): CB 23.273 23.273 20.549 2.724 RESID 70 (A): H 8.298 8.298 8.763 -0.465 RESID 71 (L): N 122.090 122.090 126.955 -4.865 RESID 71 (L): HA 5.120 5.120 5.019 0.101 RESID 71 (L): C 174.836 174.836 175.539 -0.703 RESID 71 (L): CA 53.348 53.348 53.836 -0.488 RESID 71 (L): CB 46.617 46.617 43.664 2.953 RESID 71 (L): H 7.217 7.217 8.660 -1.443 RESID 72 (I): N 123.189 123.189 126.618 -3.429 RESID 72 (I): HA 4.336 4.336 4.433 -0.097 RESID 72 (I): C 175.377 175.377 174.897 0.480 RESID 72 (I): CA 60.236 60.236 59.964 0.272 RESID 72 (I): CB 42.355 42.355 40.574 1.781 RESID 72 (I): H 8.211 8.211 9.166 -0.955 RESID 73 (G): N 114.189 114.189 115.155 -0.966 RESID 73 (G): C 172.626 172.626 172.814 -0.188 RESID 73 (G): CA 44.213 44.213 43.828 0.385 RESID 73 (G): H 9.202 9.202 8.615 0.587 RESID 74 (I): N 126.577 126.577 125.611 0.966 RESID 74 (I): HA 3.873 3.873 4.491 -0.618 RESID 74 (I): C 174.792 174.792 174.262 0.530 RESID 74 (I): CA 61.660 61.660 60.331 1.329 RESID 74 (I): CB 37.394 37.394 40.075 -2.681 RESID 74 (I): H 9.279 9.279 9.248 0.031 RESID 75 (D): N 129.040 129.040 128.101 0.939 RESID 75 (D): HA 5.213 5.213 5.133 0.080 RESID 75 (D): C 175.696 175.696 176.739 -1.043 RESID 75 (D): CA 52.425 52.425 53.703 -1.278 RESID 75 (D): CB 41.673 41.673 43.669 -1.996 RESID 75 (D): H 8.592 8.592 8.911 -0.319 RESID 76 (R): N 128.762 128.762 125.681 3.081 RESID 76 (R): HA 4.346 4.346 3.957 0.389 RESID 76 (R): C 174.562 174.562 176.382 -1.820 RESID 76 (R): CA 58.885 58.885 59.320 -0.435 RESID 76 (R): CB 32.732 32.732 30.862 1.870 RESID 76 (R): H 8.842 8.842 8.860 -0.018 RESID 77 (D): N 128.451 128.451 111.867 16.584 RESID 77 (D): HA 4.473 4.473 4.786 -0.313 RESID 77 (D): C 173.969 173.969 175.795 -1.826 RESID 77 (D): CA 56.139 56.139 53.677 2.462 RESID 77 (D): CB 42.541 42.541 42.527 0.014 RESID 77 (D): H 8.256 8.256 8.301 -0.045 RESID 78 (E): N 114.796 114.796 122.610 -7.814 RESID 78 (E): HA 5.060 5.060 4.713 0.347 RESID 78 (E): C 174.225 174.225 174.722 -0.497 RESID 78 (E): CA 54.220 54.220 54.396 -0.176 RESID 78 (E): CB 32.842 32.842 29.958 2.884 RESID 78 (E): H 8.010 8.010 8.951 -0.941 RESID 79 (P): HA 4.579 4.579 4.481 0.098 RESID 79 (P): C 177.508 177.508 177.754 -0.246 RESID 79 (P): CA 62.067 62.067 62.367 -0.300 RESID 79 (P): CB 33.096 33.096 32.621 0.475 RESID 80 (L): N 122.209 122.209 121.764 0.445 RESID 80 (L): HA 3.927 3.927 4.057 -0.130 RESID 80 (L): C 177.847 177.847 178.414 -0.567 RESID 80 (L): CA 59.188 59.188 59.205 -0.017 RESID 80 (L): CB 42.001 42.001 40.938 1.063 RESID 80 (L): H 8.943 8.943 8.508 0.435 RESID 81 (E): N 115.361 115.361 117.661 -2.300 RESID 81 (E): HA 3.999 3.999 4.104 -0.105 RESID 81 (E): C 180.044 180.044 178.883 1.161 RESID 81 (E): CA 60.552 60.552 59.347 1.205 RESID 81 (E): CB 28.723 28.723 28.304 0.419 RESID 81 (E): H 9.534 9.534 9.002 0.532 RESID 82 (K): N 118.582 118.582 120.505 -1.923 RESID 82 (K): HA 4.183 4.183 4.115 0.068 RESID 82 (K): C 179.226 179.226 178.991 0.235 RESID 82 (K): CA 58.248 58.248 58.775 -0.527 RESID 82 (K): CB 32.912 32.912 31.431 1.481 RESID 82 (K): H 7.332 7.332 8.033 -0.701 RESID 83 (V): N 122.971 122.971 120.723 2.248 RESID 83 (V): HA 3.554 3.554 3.694 -0.140 RESID 83 (V): C 178.331 178.331 178.366 -0.035 RESID 83 (V): CA 67.063 67.063 66.410 0.653 RESID 83 (V): CB 31.497 31.497 31.747 -0.250 RESID 83 (V): H 7.743 7.743 7.895 -0.152 RESID 84 (L): N 119.209 119.209 120.113 -0.904 RESID 84 (L): HA 4.030 4.030 3.972 0.058 RESID 84 (L): C 180.647 180.647 179.139 1.508 RESID 84 (L): CA 57.975 57.975 57.895 0.079 RESID 84 (L): CB 42.010 42.010 40.397 1.613 RESID 84 (L): H 8.706 8.706 8.039 0.667 RESID 85 (A): N 120.801 120.801 122.264 -1.463 RESID 85 (A): HA 4.198 4.198 4.009 0.189 RESID 85 (A): C 180.253 180.253 179.438 0.815 RESID 85 (A): CA 54.947 54.947 55.210 -0.263 RESID 85 (A): CB 17.973 17.973 18.321 -0.348 RESID 85 (A): H 7.440 7.440 8.405 -0.965 RESID 86 (F): N 123.035 123.035 119.788 3.247 RESID 86 (F): HA 4.905 4.905 4.090 0.815 RESID 86 (F): C 179.015 179.015 177.042 1.973 RESID 86 (F): CA 56.648 56.648 61.115 -4.467 RESID 86 (F): CB 39.249 39.249 39.117 0.132 RESID 86 (F): H 8.040 8.040 8.238 -0.198 RESID 87 (A): N 123.932 123.932 123.160 0.772 RESID 87 (A): HA 3.480 3.480 3.948 -0.468 RESID 87 (A): C 179.800 179.800 178.739 1.061 RESID 87 (A): CA 55.183 55.183 54.537 0.646 RESID 87 (A): CB 17.602 17.602 18.403 -0.801 RESID 87 (A): H 8.453 8.453 8.428 0.025 RESID 88 (K): N 116.535 116.535 117.100 -0.565 RESID 88 (K): HA 4.030 4.030 3.952 0.078 RESID 88 (K): C 179.562 179.562 178.035 1.527 RESID 88 (K): CA 59.063 59.063 58.781 0.282 RESID 88 (K): CB 32.466 32.466 32.377 0.089 RESID 88 (K): H 7.664 7.664 8.217 -0.553 RESID 89 (S): N 113.619 113.619 112.660 0.959 RESID 89 (S): HA 4.271 4.271 4.509 -0.238 RESID 89 (S): C 177.004 177.004 174.595 2.409 RESID 89 (S): CA 61.139 61.139 59.607 1.532 RESID 89 (S): CB 63.327 63.327 63.630 -0.303 RESID 89 (S): H 8.417 8.417 7.604 0.813 RESID 90 (T): N 109.601 109.601 111.412 -1.811 RESID 90 (T): HA 4.287 4.287 4.421 -0.134 RESID 90 (T): C 176.074 176.074 175.155 0.919 RESID 90 (T): CA 62.926 62.926 60.497 2.429 RESID 90 (T): CB 70.563 70.563 69.202 1.361 RESID 90 (T): H 7.710 7.710 7.284 0.426 RESID 91 (G): N 110.243 110.243 109.581 0.662 RESID 91 (G): C 174.815 174.815 174.181 0.634 RESID 91 (G): CA 46.042 46.042 45.172 0.870 RESID 91 (G): H 7.609 7.609 7.620 -0.011 RESID 92 (V): N 112.099 112.099 121.596 -9.497 RESID 92 (V): HA 4.309 4.309 3.591 0.718 RESID 92 (V): C 178.372 178.372 175.274 3.098 RESID 92 (V): CA 60.696 60.696 63.395 -2.700 RESID 92 (V): CB 32.337 32.337 31.273 1.064 RESID 92 (V): H 7.046 7.046 7.366 -0.320 RESID 93 (T): N 114.289 114.289 118.777 -4.488 RESID 93 (T): HA 4.457 4.457 4.319 0.138 RESID 93 (T): C 175.115 175.115 174.791 0.324 RESID 93 (T): CA 61.280 61.280 61.466 -0.186 RESID 93 (T): CB 70.314 70.314 70.547 -0.233 RESID 93 (T): H 10.844 10.844 9.238 1.606 RESID 94 (Y): N 122.050 122.050 123.306 -1.256 RESID 94 (Y): HA 3.740 3.740 3.837 -0.097 RESID 94 (Y): C 171.563 171.563 173.419 -1.856 RESID 94 (Y): CA 53.080 53.080 54.039 -0.959 RESID 94 (Y): CB 34.195 34.195 35.992 -1.797 RESID 94 (Y): H 6.391 6.391 7.506 -1.115 RESID 95 (P): HA 4.105 4.105 4.341 -0.236 RESID 95 (P): C 175.152 175.152 175.771 -0.619 RESID 95 (P): CA 63.799 63.799 62.976 0.823 RESID 95 (P): CB 32.919 32.919 32.370 0.549 RESID 96 (L): N 122.325 122.325 124.719 -2.394 RESID 96 (L): HA 5.143 5.143 5.146 -0.003 RESID 96 (L): C 176.072 176.072 176.865 -0.793 RESID 96 (L): CA 52.794 52.794 53.697 -0.903 RESID 96 (L): CB 45.567 45.567 44.744 0.823 RESID 96 (L): H 8.256 8.256 8.285 -0.029 RESID 97 (G): N 107.295 107.295 107.597 -0.302 RESID 97 (G): C 171.546 171.546 172.177 -0.631 RESID 97 (G): CA 44.069 44.069 43.609 0.460 RESID 97 (G): H 9.177 9.177 9.022 0.155 RESID 98 (L): N 118.550 118.550 117.451 1.099 RESID 98 (L): HA 4.872 4.872 4.931 -0.059 RESID 98 (L): C 176.132 176.132 175.174 0.958 RESID 98 (L): CA 54.460 54.460 53.702 0.758 RESID 98 (L): CB 43.567 43.567 43.610 -0.043 RESID 98 (L): H 8.106 8.106 8.407 -0.301 RESID 99 (D): N 118.061 118.061 123.733 -5.672 RESID 99 (D): HA 5.403 5.403 5.220 0.183 RESID 99 (D): C 175.069 175.069 174.326 0.743 RESID 99 (D): CA 51.057 51.057 51.719 -0.662 RESID 99 (D): CB 42.069 42.069 42.635 -0.566 RESID 99 (D): H 8.481 8.481 8.405 0.076 RESID 100 (P): HA 4.564 4.564 4.327 0.237 RESID 100 (P): C 179.600 179.600 176.988 2.612 RESID 100 (P): CA 64.020 64.020 63.936 0.084 RESID 100 (P): CB 31.455 31.455 31.258 0.197 RESID 101 (G): N 114.780 114.780 110.249 4.531 RESID 101 (G): C 173.600 173.600 174.162 -0.562 RESID 101 (G): CA 46.175 46.175 45.130 1.045 RESID 101 (G): H 9.045 9.045 7.991 1.054 RESID 102 (A): N 117.089 117.089 122.012 -4.923 RESID 102 (A): HA 4.376 4.376 4.005 0.371 RESID 102 (A): C 175.955 175.955 177.261 -1.306 RESID 102 (A): CA 52.693 52.693 53.173 -0.480 RESID 102 (A): CB 18.256 18.256 17.097 1.159 RESID 102 (A): H 8.257 8.257 8.397 -0.140 RESID 103 (D): N 118.691 118.691 118.099 0.592 RESID 103 (D): HA 4.444 4.444 4.400 0.044 RESID 103 (D): C 179.021 179.021 177.724 1.297 RESID 103 (D): CA 57.935 57.935 57.581 0.354 RESID 103 (D): CB 41.368 41.368 41.080 0.288 RESID 103 (D): H 6.739 6.739 8.624 -1.885 RESID 104 (I): N 126.075 126.075 117.211 8.864 RESID 104 (I): HA 3.682 3.682 4.001 -0.319 RESID 104 (I): C 179.321 179.321 177.592 1.729 RESID 104 (I): CA 66.522 66.522 63.760 2.762 RESID 104 (I): CB 36.754 36.754 37.043 -0.289 RESID 104 (I): H 11.476 11.476 8.335 3.141 RESID 105 (F): N 124.513 124.513 119.625 4.888 RESID 105 (F): HA 3.646 3.646 3.626 0.020 RESID 105 (F): C 177.818 177.818 176.041 1.777 RESID 105 (F): CA 62.948 62.948 60.489 2.459 RESID 105 (F): CB 38.350 38.350 38.882 -0.532 RESID 105 (F): H 9.473 9.473 7.950 1.523 RESID 106 (A): N 115.835 115.835 121.186 -5.351 RESID 106 (A): HA 4.927 4.927 4.403 0.524 RESID 106 (A): C 179.271 179.271 178.549 0.722 RESID 106 (A): CA 52.672 52.672 54.186 -1.514 RESID 106 (A): CB 19.093 19.093 18.598 0.495 RESID 106 (A): H 8.418 8.418 7.997 0.421 RESID 107 (K): N 116.823 116.823 116.175 0.648 RESID 107 (K): HA 4.145 4.145 4.087 0.058 RESID 107 (K): C 176.006 176.006 176.807 -0.801 RESID 107 (K): CA 57.980 57.980 58.165 -0.185 RESID 107 (K): CB 33.041 33.041 32.241 0.800 RESID 107 (K): H 8.106 8.106 7.798 0.308 RESID 108 (Y): N 114.793 114.793 118.933 -4.140 RESID 108 (Y): HA 4.311 4.311 4.513 -0.202 RESID 108 (Y): C 176.010 176.010 174.606 1.404 RESID 108 (Y): CA 59.270 59.270 58.999 0.271 RESID 108 (Y): CB 40.965 40.965 41.112 -0.147 RESID 108 (Y): H 7.811 7.811 7.570 0.241 RESID 109 (A): N 125.709 125.709 118.346 7.363 RESID 109 (A): HA 4.760 4.760 4.642 0.118 RESID 109 (A): C 174.711 174.711 174.707 0.004 RESID 109 (A): CA 50.276 50.276 49.688 0.588 RESID 109 (A): CB 21.924 21.924 21.548 0.376 RESID 109 (A): H 8.595 8.595 7.873 0.722 RESID 110 (L): N 117.834 117.834 121.135 -3.301 RESID 110 (L): HA 4.137 4.137 4.099 0.038 RESID 110 (L): C 179.153 179.153 178.584 0.569 RESID 110 (L): CA 55.164 55.164 55.246 -0.082 RESID 110 (L): CB 42.292 42.292 42.336 -0.044 RESID 110 (L): H 7.814 7.814 8.709 -0.895 RESID 111 (R): N 119.787 119.787 122.088 -2.301 RESID 111 (R): HA 3.916 3.916 4.384 -0.468 RESID 111 (R): C 176.962 176.962 177.747 -0.785 RESID 111 (R): CA 60.538 60.538 59.544 0.994 RESID 111 (R): CB 30.424 30.424 30.230 0.194 RESID 111 (R): H 8.655 8.655 8.964 -0.309 RESID 112 (D): N 113.338 113.338 117.066 -3.728 RESID 112 (D): HA 4.662 4.662 4.573 0.089 RESID 112 (D): C 176.387 176.387 176.292 0.095 RESID 112 (D): CA 52.833 52.833 55.061 -2.228 RESID 112 (D): CB 40.135 40.135 39.763 0.372 RESID 112 (D): H 8.205 8.205 8.472 -0.267 RESID 113 (A): N 122.885 122.885 121.333 1.552 RESID 113 (A): HA 4.347 4.347 4.360 -0.013 RESID 113 (A): C 177.740 177.740 177.276 0.464 RESID 113 (A): CA 51.983 51.983 52.705 -0.722 RESID 113 (A): CB 20.558 20.558 19.517 1.040 RESID 113 (A): H 7.919 7.919 7.742 0.177 RESID 114 (G): CA 45.480 45.480 44.788 0.692 RESID 115 (I): N 122.165 122.165 122.179 -0.014 RESID 115 (I): HA 4.119 4.119 4.185 -0.066 RESID 115 (I): CA 60.788 60.788 59.641 1.147 RESID 115 (I): CB 39.651 39.651 41.228 -1.577 RESID 115 (I): H 8.253 8.253 8.216 0.037 RESID 116 (T): N 110.198 110.198 118.037 -7.839 RESID 116 (T): HA 4.101 4.101 4.137 -0.036 RESID 116 (T): CA 62.947 62.947 63.689 -0.742 RESID 116 (T): CB 69.031 69.031 66.913 2.118 RESID 116 (T): H 7.033 7.033 8.208 -1.175 RESID 117 (R): N 130.624 130.624 122.999 7.625 RESID 117 (R): HA 4.997 4.997 5.288 -0.291 RESID 117 (R): C 173.296 173.296 174.591 -1.295 RESID 117 (R): CA 56.468 56.468 53.981 2.487 RESID 117 (R): CB 31.949 31.949 33.983 -2.034 RESID 117 (R): H 8.250 8.250 7.986 0.264 RESID 118 (N): N 118.226 118.226 122.562 -4.336 RESID 118 (N): HA 6.127 6.127 5.527 0.600 RESID 118 (N): C 173.805 173.805 173.563 0.242 RESID 118 (N): CA 51.759 51.759 52.498 -0.739 RESID 118 (N): CB 41.892 41.892 41.379 0.513 RESID 118 (N): H 7.730 7.730 9.134 -1.404 RESID 119 (V): N 120.477 120.477 125.259 -4.782 RESID 119 (V): HA 4.766 4.766 4.779 -0.013 RESID 119 (V): C 173.809 173.809 173.828 -0.019 RESID 119 (V): CA 60.808 60.808 61.402 -0.594 RESID 119 (V): CB 35.887 35.887 34.412 1.475 RESID 119 (V): H 9.269 9.269 9.133 0.136 RESID 120 (L): N 128.017 128.017 129.070 -1.053 RESID 120 (L): HA 5.350 5.350 5.126 0.224 RESID 120 (L): C 174.606 174.606 174.638 -0.032 RESID 120 (L): CA 53.563 53.563 53.543 0.020 RESID 120 (L): CB 46.211 46.211 45.580 0.631 RESID 120 (L): H 8.829 8.829 9.194 -0.365 RESID 121 (I): N 131.629 131.629 127.040 4.589 RESID 121 (I): HA 4.799 4.799 5.186 -0.387 RESID 121 (I): C 174.731 174.731 175.811 -1.080 RESID 121 (I): CA 60.450 60.450 60.023 0.427 RESID 121 (I): CB 41.651 41.651 39.638 2.013 RESID 121 (I): H 9.659 9.659 9.247 0.412 RESID 122 (D): N 124.197 124.197 127.249 -3.052 RESID 122 (D): HA 4.513 4.513 4.845 -0.332 RESID 122 (D): C 177.586 177.586 176.127 1.459 RESID 122 (D): CA 52.442 52.442 52.819 -0.377 RESID 122 (D): CB 41.476 41.476 43.041 -1.565 RESID 122 (D): H 9.128 9.128 8.769 0.359 RESID 123 (R): N 113.396 113.396 118.605 -5.209 RESID 123 (R): HA 4.186 4.186 4.043 0.143 RESID 123 (R): C 178.717 178.717 177.823 0.894 RESID 123 (R): CA 58.243 58.243 58.967 -0.724 RESID 123 (R): CB 30.783 30.783 30.395 0.388 RESID 123 (R): H 7.870 7.870 8.781 -0.911 RESID 124 (E): N 117.427 117.427 117.398 0.029 RESID 124 (E): HA 4.310 4.310 4.206 0.104 RESID 124 (E): C 176.034 176.034 177.145 -1.111 RESID 124 (E): CA 56.164 56.164 57.278 -1.114 RESID 124 (E): CB 30.541 30.541 30.205 0.336 RESID 124 (E): H 8.155 8.155 8.886 -0.731 RESID 125 (G): N 105.681 105.681 106.490 -0.809 RESID 125 (G): C 174.204 174.204 173.751 0.453 RESID 125 (G): CA 45.160 45.160 44.755 0.405 RESID 125 (G): H 8.094 8.094 7.836 0.258 RESID 126 (K): N 122.326 122.326 120.457 1.869 RESID 126 (K): HA 4.647 4.647 4.927 -0.280 RESID 126 (K): C 176.390 176.390 175.579 0.811 RESID 126 (K): CA 55.393 55.393 54.886 0.506 RESID 126 (K): CB 33.569 33.569 34.970 -1.401 RESID 126 (K): H 8.502 8.502 8.832 -0.330 RESID 127 (I): N 121.946 121.946 122.265 -0.319 RESID 127 (I): HA 4.048 4.048 4.685 -0.637 RESID 127 (I): C 177.735 177.735 176.098 1.637 RESID 127 (I): CA 63.200 63.200 61.686 1.514 RESID 127 (I): CB 38.106 38.106 37.898 0.208 RESID 127 (I): H 8.739 8.739 9.089 -0.350 RESID 128 (V): N 122.026 122.026 124.537 -2.511 RESID 128 (V): HA 4.695 4.695 4.332 0.363 RESID 128 (V): C 175.968 175.968 175.374 0.594 RESID 128 (V): CA 61.535 61.535 61.196 0.339 RESID 128 (V): CB 33.996 33.996 32.543 1.453 RESID 128 (V): H 9.397 9.397 8.535 0.862 RESID 129 (K): N 121.635 121.635 120.839 0.796 RESID 129 (K): HA 4.359 4.359 4.526 -0.167 RESID 129 (K): C 172.896 172.896 173.764 -0.868 RESID 129 (K): CA 57.322 57.322 56.269 1.053 RESID 129 (K): CB 36.802 36.802 35.081 1.721 RESID 129 (K): H 7.708 7.708 7.492 0.216 RESID 130 (L): N 126.219 126.219 124.605 1.614 RESID 130 (L): HA 5.140 5.140 5.747 -0.607 RESID 130 (L): C 176.956 176.956 175.149 1.807 RESID 130 (L): CA 53.572 53.572 53.193 0.379 RESID 130 (L): CB 44.700 44.700 43.870 0.830 RESID 130 (L): H 8.301 8.301 8.260 0.041 RESID 131 (T): N 113.484 113.484 116.557 -3.073 RESID 131 (T): HA 5.136 5.136 4.587 0.549 RESID 131 (T): C 175.492 175.492 173.603 1.889 RESID 131 (T): CA 61.033 61.033 60.067 0.966 RESID 131 (T): CB 70.922 70.922 71.017 -0.096 RESID 131 (T): H 9.298 9.298 8.526 0.772 RESID 132 (R): HA 5.150 5.150 4.978 0.172 RESID 132 (R): CA 55.585 55.585 53.792 1.792 RESID 132 (R): CB 33.035 33.035 30.788 2.247 RESID 133 (L): N 118.967 118.967 122.656 -3.689 RESID 133 (L): HA 4.302 4.302 3.980 0.322 RESID 133 (L): CA 56.200 56.200 55.823 0.377 RESID 133 (L): CB 41.616 41.616 39.556 2.060 RESID 133 (L): H 8.167 8.167 8.981 -0.814 RESID 134 (Y): N 124.816 124.816 117.305 7.511 RESID 134 (Y): HA 4.963 4.963 3.848 1.115 RESID 134 (Y): CA 57.154 57.154 61.024 -3.870 RESID 134 (Y): CB 38.948 38.948 37.392 1.556 RESID 134 (Y): H 7.805 7.805 8.712 -0.907 RESID 135 (N): HA 4.415 4.415 4.351 0.064 RESID 135 (N): CA 51.995 51.995 53.269 -1.274 RESID 135 (N): CB 40.521 40.521 38.791 1.730 RESID 136 (E): HA 3.694 3.694 3.676 0.018 RESID 136 (E): C 178.797 178.797 178.148 0.649 RESID 136 (E): CA 61.052 61.052 59.946 1.106 RESID 136 (E): CB 29.353 29.353 29.269 0.084 RESID 137 (E): N 120.717 120.717 117.846 2.871 RESID 137 (E): HA 4.176 4.176 4.073 0.103 RESID 137 (E): C 179.707 179.707 178.857 0.850 RESID 137 (E): CA 59.800 59.800 59.375 0.425 RESID 137 (E): CB 29.284 29.284 28.442 0.842 RESID 137 (E): H 8.364 8.364 8.652 -0.288 RESID 138 (E): N 122.448 122.448 121.532 0.916 RESID 138 (E): HA 4.190 4.190 4.090 0.100 RESID 138 (E): C 179.927 179.927 178.279 1.648 RESID 138 (E): CA 59.129 59.129 58.897 0.232 RESID 138 (E): CB 30.064 30.064 29.325 0.739 RESID 138 (E): H 8.448 8.448 8.274 0.174 RESID 139 (F): N 122.454 122.454 119.685 2.769 RESID 139 (F): HA 4.171 4.171 4.137 0.034 RESID 139 (F): C 177.370 177.370 176.580 0.790 RESID 139 (F): CA 62.690 62.690 61.110 1.580 RESID 139 (F): CB 39.579 39.579 38.853 0.726 RESID 139 (F): H 8.895 8.895 8.320 0.575 RESID 140 (A): N 120.155 120.155 121.660 -1.505 RESID 140 (A): HA 4.100 4.100 3.903 0.197 RESID 140 (A): C 181.270 181.270 179.462 1.808 RESID 140 (A): CA 55.203 55.203 55.475 -0.272 RESID 140 (A): CB 17.716 17.716 18.096 -0.380 RESID 140 (A): H 8.240 8.240 7.817 0.423 RESID 141 (S): N 114.095 114.095 114.277 -0.182 RESID 141 (S): HA 4.267 4.267 4.120 0.147 RESID 141 (S): C 176.895 176.895 176.742 0.153 RESID 141 (S): CA 61.291 61.291 61.625 -0.334 RESID 141 (S): CB 62.690 62.690 62.839 -0.149 RESID 141 (S): H 7.835 7.835 8.438 -0.603 RESID 142 (L): N 126.764 126.764 123.673 3.091 RESID 142 (L): HA 3.908 3.908 4.021 -0.113 RESID 142 (L): C 176.876 176.876 178.492 -1.616 RESID 142 (L): CA 58.757 58.757 57.493 1.264 RESID 142 (L): CB 41.653 41.653 41.835 -0.182 RESID 142 (L): H 7.833 7.833 7.492 0.341 RESID 143 (V): N 119.066 119.066 118.909 0.157 RESID 143 (V): HA 3.174 3.174 3.367 -0.193 RESID 143 (V): C 178.479 178.479 177.799 0.680 RESID 143 (V): CA 66.864 66.864 66.970 -0.106 RESID 143 (V): CB 32.350 32.350 31.418 0.932 RESID 143 (V): H 8.010 8.010 8.170 -0.160 RESID 144 (Q): N 118.170 118.170 118.215 -0.045 RESID 144 (Q): HA 4.028 4.028 3.946 0.082 RESID 144 (Q): C 178.335 178.335 177.970 0.365 RESID 144 (Q): CA 59.591 59.591 58.656 0.935 RESID 144 (Q): CB 32.906 32.906 28.148 4.758 RESID 144 (Q): H 7.935 7.935 7.738 0.197 RESID 145 (Q): N 119.839 119.839 119.673 0.166 RESID 145 (Q): HA 4.029 4.029 4.038 -0.009 RESID 145 (Q): C 178.686 178.686 178.405 0.281 RESID 145 (Q): CA 59.270 59.270 58.869 0.401 RESID 145 (Q): CB 27.587 27.587 28.511 -0.924 RESID 145 (Q): H 7.986 7.986 7.792 0.194 RESID 146 (I): N 119.900 119.900 120.665 -0.765 RESID 146 (I): HA 3.345 3.345 3.604 -0.259 RESID 146 (I): C 177.393 177.393 178.110 -0.717 RESID 146 (I): CA 66.902 66.902 64.541 2.361 RESID 146 (I): CB 38.281 38.281 36.798 1.483 RESID 146 (I): H 8.171 8.171 8.431 -0.260 RESID 147 (N): N 116.163 116.163 117.809 -1.646 RESID 147 (N): HA 4.196 4.196 4.408 -0.212 RESID 147 (N): C 179.035 179.035 178.152 0.883 RESID 147 (N): CA 56.348 56.348 55.989 0.359 RESID 147 (N): CB 38.062 38.062 37.897 0.165 RESID 147 (N): H 7.896 7.896 7.950 -0.054 RESID 148 (E): N 118.645 118.645 120.515 -1.870 RESID 148 (E): HA 3.970 3.970 4.113 -0.143 RESID 148 (E): C 179.964 179.964 178.812 1.152 RESID 148 (E): CA 59.340 59.340 58.881 0.459 RESID 148 (E): CB 29.572 29.572 29.368 0.204 RESID 148 (E): H 8.311 8.311 7.824 0.487 RESID 149 (M): N 119.218 119.218 117.482 1.736 RESID 149 (M): HA 4.140 4.140 4.194 -0.054 RESID 149 (M): C 179.419 179.419 178.214 1.205 RESID 149 (M): CA 59.040 59.040 57.839 1.201 RESID 149 (M): CB 35.293 35.293 32.148 3.145 RESID 149 (M): H 8.527 8.527 7.991 0.536 RESID 150 (L): N 118.078 118.078 113.570 4.508 RESID 150 (L): HA 4.245 4.245 4.326 -0.081 RESID 150 (L): C 178.141 178.141 178.012 0.129 RESID 150 (L): CA 55.824 55.824 55.574 0.250 RESID 150 (L): CB 41.533 41.533 41.448 0.085 RESID 150 (L): H 7.917 7.917 7.511 0.406 RESID 151 (K): N 120.096 120.096 118.917 1.179 RESID 151 (K): HA 4.181 4.181 4.330 -0.149 RESID 151 (K): C 177.029 177.029 177.598 -0.569 RESID 151 (K): CA 57.490 57.490 56.813 0.677 RESID 151 (K): CB 32.921 32.921 33.312 -0.391 RESID 151 (K): H 7.466 7.466 7.641 -0.175 RESID 152 (E): N 120.188 120.188 122.076 -1.888 RESID 152 (E): HA 4.264 4.264 3.703 0.561 RESID 152 (E): C 177.259 177.259 177.143 0.116 RESID 152 (E): CA 57.070 57.070 59.571 -2.501 RESID 152 (E): CB 30.385 30.385 29.366 1.019 RESID 152 (E): H 7.820 7.820 8.048 -0.228 RESID 153 (G): N 109.046 109.046 106.566 2.480 RESID 153 (G): C 174.204 174.204 174.988 -0.784 RESID 153 (G): CA 45.327 45.327 45.727 -0.400 RESID 153 (G): H 8.278 8.278 8.439 -0.161 RESID 158 (H): HA 4.606 4.606 4.527 0.079 RESID 158 (H): C 174.423 174.423 174.462 -0.039 RESID 158 (H): CA 56.235 56.235 55.714 0.521 RESID 158 (H): CB 31.028 31.028 30.620 0.408 N HA C CA CB H RESID 4 (G): ----- ----- 0.077 0.736 ----- ----- RESID 5 (Y): -2.465 0.221 1.464 2.020 0.131 0.041 RESID 6 (I): -2.959 0.091 0.460 0.470 -0.188 0.609 RESID 7 (V): -7.905 0.656 0.059 -2.393 1.337 -0.586 RESID 8 (R): -5.600 -0.112 0.039 0.188 2.056 -0.136 RESID 9 (I): -2.770 -0.576 0.442 -0.062 -0.140 -0.379 RESID 10 (G): -0.201 ----- -0.353 0.045 ----- -0.081 RESID 11 (E): -3.348 0.067 0.819 -1.101 1.157 -0.086 RESID 12 (M): -1.056 0.155 0.769 -0.861 -2.343 0.110 RESID 13 (A): 1.287 -0.226 -0.138 -0.179 -0.314 -0.047 RESID 14 (P): ----- -0.149 -0.048 1.349 0.810 ----- RESID 15 (D): 3.231 0.148 0.609 -0.681 -0.236 -0.016 RESID 16 (F): 2.421 -0.028 -0.319 -0.581 -0.504 -0.127 RESID 17 (T): -2.469 0.003 -0.900 0.846 1.073 0.029 RESID 18 (I): 1.024 0.356 -2.015 0.252 2.375 1.143 RESID 19 (T): -0.157 0.134 -0.222 0.124 0.267 0.360 RESID 20 (L): -2.681 0.522 1.625 -0.579 -0.331 0.065 RESID 21 (T): -3.541 -0.175 -0.682 -0.448 -0.259 -0.222 RESID 22 (D): -2.595 -0.131 1.530 0.194 0.099 -0.364 RESID 23 (G): 0.846 ----- 0.871 -0.654 ----- 0.355 RESID 24 (K): 1.769 -0.266 -0.246 2.349 0.149 0.224 RESID 25 (Q): -4.921 0.078 0.736 -0.552 1.367 -0.336 RESID 26 (V): 2.485 -0.137 0.117 1.576 0.633 0.337 RESID 27 (T): 3.334 0.444 1.171 0.010 -0.157 0.188 RESID 28 (L): 5.765 -0.214 2.007 1.413 -2.542 0.313 RESID 29 (S): 1.579 -0.081 1.492 -0.260 -1.506 0.818 RESID 30 (S): 1.424 0.152 0.364 -0.264 -0.269 0.297 RESID 31 (L): 1.582 -0.279 0.050 0.506 -0.127 0.418 RESID 32 (R): -1.189 0.259 0.564 0.637 -0.676 -0.360 RESID 33 (G): 4.117 ----- 0.496 -0.404 ----- 0.648 RESID 34 (K): 0.486 -0.528 -0.248 0.918 -1.683 0.879 RESID 35 (V): -0.557 -0.158 0.305 1.251 0.680 0.643 RESID 36 (V): -3.941 0.167 0.204 -0.496 2.862 0.210 RESID 37 (M): -1.821 0.125 -0.020 0.682 0.311 -0.241 RESID 38 (L): -1.250 -0.247 0.786 -1.226 -2.565 -0.051 RESID 39 (Q): 5.950 0.169 1.040 0.221 -2.983 0.123 RESID 40 (F): 4.458 -0.563 -0.706 2.405 -0.180 -0.480 RESID 41 (T): 1.025 0.585 -1.591 0.277 -0.701 -0.183 RESID 42 (A): -0.173 -0.667 1.011 1.398 -0.297 -0.564 RESID 43 (S): -1.610 -0.759 -0.320 -0.299 0.101 0.927 RESID 44 (W): -0.526 -0.270 0.301 -1.620 0.933 -0.729 RESID 45 (C): 4.012 0.122 0.425 0.483 -1.345 -0.110 RESID 46 (G): ----- ----- ----- 0.883 ----- ----- RESID 47 (V): ----- 0.110 ----- 1.414 -0.199 ----- RESID 48 (C): ----- -0.382 2.014 2.492 2.165 ----- RESID 49 (R): -4.296 -0.278 0.945 1.709 0.635 0.167 RESID 50 (K): -1.616 0.093 0.272 -1.130 0.373 -0.594 RESID 51 (E): -2.378 -0.326 0.237 -0.832 0.814 0.444 RESID 52 (M): -2.986 -0.474 -1.078 2.424 2.811 -0.626 RESID 53 (P): ----- 0.049 -0.145 -0.473 0.132 ----- RESID 54 (F): -1.353 0.008 -0.168 -1.481 -0.527 -0.603 RESID 55 (I): 2.161 -0.216 0.573 0.378 -0.364 -1.286 RESID 56 (E): 1.269 0.315 -2.174 -0.308 0.473 0.434 RESID 57 (K): -4.671 0.099 -1.095 0.274 1.268 -0.413 RESID 58 (D): -2.826 0.115 -2.739 -0.647 -0.243 0.248 RESID 59 (I): -5.908 0.368 -1.045 -1.073 1.824 -0.455 RESID 60 (W): -0.247 0.279 -0.625 0.658 0.279 0.269 RESID 61 (L): -6.533 -0.310 0.870 -0.460 -0.403 1.003 RESID 62 (K): -2.402 -0.057 0.485 -1.119 -0.729 -1.582 RESID 63 (H): 0.917 0.235 1.615 -0.321 0.597 -0.481 RESID 64 (K): 1.622 1.072 -0.100 0.318 -1.387 -0.327 RESID 65 (D): -0.512 -0.059 -2.589 -0.949 -1.287 -0.083 RESID 66 (N): 4.353 0.436 0.868 -1.727 1.231 -0.251 RESID 67 (A): 12.192 0.437 0.566 -0.256 0.262 0.342 RESID 68 (D): -0.069 -0.164 -0.456 0.562 -2.113 0.850 RESID 69 (F): -2.281 0.349 1.099 0.351 1.291 -0.200 RESID 70 (A): -1.569 -0.422 -2.788 1.360 2.724 -0.465 RESID 71 (L): -4.865 0.101 -0.703 -0.488 2.953 -1.443 RESID 72 (I): -3.429 -0.097 0.480 0.272 1.781 -0.955 RESID 73 (G): -0.966 ----- -0.188 0.385 ----- 0.587 RESID 74 (I): 0.966 -0.618 0.530 1.329 -2.681 0.031 RESID 75 (D): 0.939 0.080 -1.043 -1.278 -1.996 -0.319 RESID 76 (R): 3.081 0.389 -1.820 -0.435 1.870 -0.018 RESID 77 (D): 16.584 -0.313 -1.826 2.462 0.014 -0.045 RESID 78 (E): -7.814 0.347 -0.497 -0.176 2.884 -0.941 RESID 79 (P): ----- 0.098 -0.246 -0.300 0.475 ----- RESID 80 (L): 0.445 -0.130 -0.567 -0.017 1.063 0.435 RESID 81 (E): -2.300 -0.105 1.161 1.205 0.419 0.532 RESID 82 (K): -1.923 0.068 0.235 -0.527 1.481 -0.701 RESID 83 (V): 2.248 -0.140 -0.035 0.653 -0.250 -0.152 RESID 84 (L): -0.904 0.058 1.508 0.079 1.613 0.667 RESID 85 (A): -1.463 0.189 0.815 -0.263 -0.348 -0.965 RESID 86 (F): 3.247 0.815 1.973 -4.467 0.132 -0.198 RESID 87 (A): 0.772 -0.468 1.061 0.646 -0.801 0.025 RESID 88 (K): -0.565 0.078 1.527 0.282 0.089 -0.553 RESID 89 (S): 0.959 -0.238 2.409 1.532 -0.303 0.813 RESID 90 (T): -1.811 -0.134 0.919 2.429 1.361 0.426 RESID 91 (G): 0.662 ----- 0.634 0.870 ----- -0.011 RESID 92 (V): -9.497 0.718 3.098 -2.700 1.064 -0.320 RESID 93 (T): -4.488 0.138 0.324 -0.186 -0.233 1.606 RESID 94 (Y): -1.256 -0.097 -1.856 -0.959 -1.797 -1.115 RESID 95 (P): ----- -0.236 -0.619 0.823 0.549 ----- RESID 96 (L): -2.394 -0.003 -0.793 -0.903 0.823 -0.029 RESID 97 (G): -0.302 ----- -0.631 0.460 ----- 0.155 RESID 98 (L): 1.099 -0.059 0.958 0.758 -0.043 -0.301 RESID 99 (D): -5.672 0.183 0.743 -0.662 -0.566 0.076 RESID 100 (P): ----- 0.237 2.612 0.084 0.197 ----- RESID 101 (G): 4.531 ----- -0.562 1.045 ----- 1.054 RESID 102 (A): -4.923 0.371 -1.306 -0.480 1.159 -0.140 RESID 103 (D): 0.592 0.044 1.297 0.354 0.288 -1.885 RESID 104 (I): 8.864 -0.319 1.729 2.762 -0.289 3.141 RESID 105 (F): 4.888 0.020 1.777 2.459 -0.532 1.523 RESID 106 (A): -5.351 0.524 0.722 -1.514 0.495 0.421 RESID 107 (K): 0.648 0.058 -0.801 -0.185 0.800 0.308 RESID 108 (Y): -4.140 -0.202 1.404 0.271 -0.147 0.241 RESID 109 (A): 7.363 0.118 0.004 0.588 0.376 0.722 RESID 110 (L): -3.301 0.038 0.569 -0.082 -0.044 -0.895 RESID 111 (R): -2.301 -0.468 -0.785 0.994 0.194 -0.309 RESID 112 (D): -3.728 0.089 0.095 -2.228 0.372 -0.267 RESID 113 (A): 1.552 -0.013 0.464 -0.722 1.040 0.177 RESID 114 (G): ----- ----- ----- 0.692 ----- ----- RESID 115 (I): -0.014 -0.066 ----- 1.147 -1.577 0.037 RESID 116 (T): -7.839 -0.036 ----- -0.742 2.118 -1.175 RESID 117 (R): 7.625 -0.291 -1.295 2.487 -2.034 0.264 RESID 118 (N): -4.336 0.600 0.242 -0.739 0.513 -1.404 RESID 119 (V): -4.782 -0.013 -0.019 -0.594 1.475 0.136 RESID 120 (L): -1.053 0.224 -0.032 0.020 0.631 -0.365 RESID 121 (I): 4.589 -0.387 -1.080 0.427 2.013 0.412 RESID 122 (D): -3.052 -0.332 1.459 -0.377 -1.565 0.359 RESID 123 (R): -5.209 0.143 0.894 -0.724 0.388 -0.911 RESID 124 (E): 0.029 0.104 -1.111 -1.114 0.336 -0.731 RESID 125 (G): -0.809 ----- 0.453 0.405 ----- 0.258 RESID 126 (K): 1.869 -0.280 0.811 0.506 -1.401 -0.330 RESID 127 (I): -0.319 -0.637 1.637 1.514 0.208 -0.350 RESID 128 (V): -2.511 0.363 0.594 0.339 1.453 0.862 RESID 129 (K): 0.796 -0.167 -0.868 1.053 1.721 0.216 RESID 130 (L): 1.614 -0.607 1.807 0.379 0.830 0.041 RESID 131 (T): -3.073 0.549 1.889 0.966 -0.096 0.772 RESID 132 (R): ----- 0.172 ----- 1.792 2.247 ----- RESID 133 (L): -3.689 0.322 ----- 0.377 2.060 -0.814 RESID 134 (Y): 7.511 1.115 ----- -3.870 1.556 -0.907 RESID 135 (N): ----- 0.064 ----- -1.274 1.730 ----- RESID 136 (E): ----- 0.018 0.649 1.106 0.084 ----- RESID 137 (E): 2.871 0.103 0.850 0.425 0.842 -0.288 RESID 138 (E): 0.916 0.100 1.648 0.232 0.739 0.174 RESID 139 (F): 2.769 0.034 0.790 1.580 0.726 0.575 RESID 140 (A): -1.505 0.197 1.808 -0.272 -0.380 0.423 RESID 141 (S): -0.182 0.147 0.153 -0.334 -0.149 -0.603 RESID 142 (L): 3.091 -0.113 -1.616 1.264 -0.182 0.341 RESID 143 (V): 0.157 -0.193 0.680 -0.106 0.932 -0.160 RESID 144 (Q): -0.045 0.082 0.365 0.935 4.758 0.197 RESID 145 (Q): 0.166 -0.009 0.281 0.401 -0.924 0.194 RESID 146 (I): -0.765 -0.259 -0.717 2.361 1.483 -0.260 RESID 147 (N): -1.646 -0.212 0.883 0.359 0.165 -0.054 RESID 148 (E): -1.870 -0.143 1.152 0.459 0.204 0.487 RESID 149 (M): 1.736 -0.054 1.205 1.201 3.145 0.536 RESID 150 (L): 4.508 -0.081 0.129 0.250 0.085 0.406 RESID 151 (K): 1.179 -0.149 -0.569 0.677 -0.391 -0.175 RESID 152 (E): -1.888 0.561 0.116 -2.501 1.019 -0.228 RESID 153 (G): 2.480 ----- -0.784 -0.400 ----- -0.161 RESID 158 (H): ----- 0.079 -0.039 0.521 0.408 ----- DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 137 Average Difference: 0.283 +/- 3.774 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 164 Average Difference: -0.024 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 142 Average Difference: -0.237 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 152 Average Difference: -0.190 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 140 Average Difference: -0.320 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 137 Average Difference: 0.006 +/- 0.651 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.834 -0.904 RESID 3 (L): CA 58.669 58.669 54.717 3.952 RESID 3 (L): CB 42.010 42.010 44.484 -2.474 RESID 4 (G): C 173.604 173.604 173.405 0.199 RESID 4 (G): CA 46.072 46.072 44.661 1.411 RESID 5 (Y): N 116.195 116.195 123.499 -7.304 RESID 5 (Y): HA 4.769 4.769 4.408 0.361 RESID 5 (Y): C 177.898 177.898 176.119 1.779 RESID 5 (Y): CA 60.102 60.102 59.129 0.973 RESID 5 (Y): CB 39.615 39.615 38.949 0.666 RESID 5 (Y): H 7.849 7.849 7.735 0.114 RESID 6 (I): N 115.338 115.338 118.821 -3.483 RESID 6 (I): HA 4.514 4.514 4.246 0.268 RESID 6 (I): C 175.977 175.977 175.345 0.632 RESID 6 (I): CA 61.623 61.623 61.472 0.151 RESID 6 (I): CB 38.270 38.270 38.732 -0.462 RESID 6 (I): H 8.687 8.687 8.143 0.544 RESID 7 (V): N 113.122 113.122 118.870 -5.748 RESID 7 (V): HA 4.730 4.730 4.678 0.052 RESID 7 (V): C 174.331 174.331 175.805 -1.474 RESID 7 (V): CA 58.867 58.867 60.814 -1.947 RESID 7 (V): CB 34.475 34.475 33.639 0.836 RESID 7 (V): H 6.845 6.845 7.366 -0.521 RESID 8 (R): N 117.597 117.597 124.462 -6.865 RESID 8 (R): HA 4.539 4.539 4.657 -0.118 RESID 8 (R): C 175.618 175.618 175.280 0.338 RESID 8 (R): CA 53.717 53.717 53.519 0.198 RESID 8 (R): CB 34.126 34.126 33.162 0.964 RESID 8 (R): H 7.978 7.978 8.285 -0.307 RESID 9 (I): N 118.377 118.377 120.788 -2.411 RESID 9 (I): HA 3.465 3.465 3.887 -0.422 RESID 9 (I): C 177.771 177.771 177.643 0.128 RESID 9 (I): CA 62.350 62.350 62.772 -0.422 RESID 9 (I): CB 37.049 37.049 37.395 -0.346 RESID 9 (I): H 8.085 8.085 8.394 -0.309 RESID 10 (G): N 115.204 115.204 116.009 -0.805 RESID 10 (G): C 174.235 174.235 173.842 0.393 RESID 10 (G): CA 44.763 44.763 44.778 -0.015 RESID 10 (G): H 9.149 9.149 9.237 -0.088 RESID 11 (E): N 119.157 119.157 121.255 -2.098 RESID 11 (E): HA 4.392 4.392 4.475 -0.083 RESID 11 (E): C 176.729 176.729 175.798 0.931 RESID 11 (E): CA 55.108 55.108 54.715 0.393 RESID 11 (E): CB 31.473 31.473 30.877 0.596 RESID 11 (E): H 7.631 7.631 7.582 0.049 RESID 12 (M): N 119.646 119.646 122.418 -2.772 RESID 12 (M): HA 4.593 4.593 4.610 -0.017 RESID 12 (M): C 177.162 177.162 176.352 0.810 RESID 12 (M): CA 54.475 54.475 55.804 -1.329 RESID 12 (M): CB 30.749 30.749 33.332 -2.583 RESID 12 (M): H 8.566 8.566 8.520 0.046 RESID 13 (A): N 129.735 129.735 126.706 3.029 RESID 13 (A): HA 4.293 4.293 4.548 -0.255 RESID 13 (A): C 175.992 175.992 175.408 0.584 RESID 13 (A): CA 50.676 50.676 49.937 0.739 RESID 13 (A): CB 18.125 18.125 18.652 -0.527 RESID 13 (A): H 8.626 8.626 8.607 0.019 RESID 14 (P): HA 4.253 4.253 4.434 -0.181 RESID 14 (P): C 176.066 176.066 175.666 0.400 RESID 14 (P): CA 63.478 63.478 62.438 1.040 RESID 14 (P): CB 32.987 32.987 32.322 0.665 RESID 15 (D): N 123.075 123.075 120.998 2.077 RESID 15 (D): HA 4.700 4.700 4.519 0.181 RESID 15 (D): C 176.067 176.067 175.547 0.520 RESID 15 (D): CA 53.628 53.628 54.335 -0.707 RESID 15 (D): CB 41.613 41.613 42.574 -0.961 RESID 15 (D): H 8.373 8.373 8.391 -0.018 RESID 16 (F): N 114.256 114.256 114.001 0.255 RESID 16 (F): HA 4.869 4.869 4.825 0.044 RESID 16 (F): C 173.028 173.028 173.423 -0.395 RESID 16 (F): CA 56.721 56.721 56.792 -0.071 RESID 16 (F): CB 40.560 40.560 40.514 0.046 RESID 16 (F): H 7.950 7.950 7.938 0.012 RESID 17 (T): N 116.459 116.459 117.295 -0.836 RESID 17 (T): HA 5.244 5.244 5.359 -0.115 RESID 17 (T): C 172.722 172.722 173.659 -0.937 RESID 17 (T): CA 62.061 62.061 61.925 0.137 RESID 17 (T): CB 70.882 70.882 69.618 1.264 RESID 17 (T): H 8.596 8.596 8.528 0.068 RESID 18 (I): N 128.165 128.165 127.196 0.969 RESID 18 (I): HA 4.995 4.995 4.602 0.393 RESID 18 (I): C 172.309 172.309 173.946 -1.637 RESID 18 (I): CA 59.123 59.123 59.053 0.070 RESID 18 (I): CB 43.984 43.984 41.740 2.244 RESID 18 (I): H 9.574 9.574 9.144 0.430 RESID 19 (T): N 124.473 124.473 123.262 1.211 RESID 19 (T): HA 4.821 4.821 4.857 -0.036 RESID 19 (T): C 174.104 174.104 174.407 -0.303 RESID 19 (T): CA 62.316 62.316 62.559 -0.243 RESID 19 (T): CB 69.287 69.287 69.213 0.074 RESID 19 (T): H 9.081 9.081 8.554 0.527 RESID 20 (L): N 125.167 125.167 127.259 -2.092 RESID 20 (L): HA 5.082 5.082 4.764 0.318 RESID 20 (L): C 181.023 181.023 179.565 1.458 RESID 20 (L): CA 54.191 54.191 54.380 -0.189 RESID 20 (L): CB 42.219 42.219 43.000 -0.781 RESID 20 (L): H 9.227 9.227 9.077 0.150 RESID 21 (T): N 109.887 109.887 113.628 -3.741 RESID 21 (T): HA 3.831 3.831 4.026 -0.195 RESID 21 (T): C 174.716 174.716 174.943 -0.227 RESID 21 (T): CA 64.992 64.992 65.536 -0.544 RESID 21 (T): CB 68.529 68.529 68.592 -0.063 RESID 21 (T): H 8.603 8.603 8.628 -0.025 RESID 22 (D): N 117.311 117.311 117.793 -0.482 RESID 22 (D): HA 4.594 4.594 4.596 -0.002 RESID 22 (D): C 177.771 177.771 176.749 1.022 RESID 22 (D): CA 53.173 53.173 53.960 -0.787 RESID 22 (D): CB 40.449 40.449 41.136 -0.687 RESID 22 (D): H 7.530 7.530 7.861 -0.331 RESID 23 (G): N 108.847 108.847 108.073 0.774 RESID 23 (G): C 174.806 174.806 174.154 0.652 RESID 23 (G): CA 45.028 45.028 44.728 0.300 RESID 23 (G): H 8.203 8.203 7.734 0.469 RESID 24 (K): N 122.092 122.092 122.469 -0.377 RESID 24 (K): HA 4.267 4.267 4.235 0.032 RESID 24 (K): C 175.350 175.350 176.320 -0.970 RESID 24 (K): CA 57.060 57.060 56.119 0.941 RESID 24 (K): CB 33.271 33.271 32.551 0.720 RESID 24 (K): H 7.881 7.881 8.284 -0.403 RESID 25 (Q): N 119.585 119.585 123.664 -4.079 RESID 25 (Q): HA 5.561 5.561 5.051 0.510 RESID 25 (Q): C 176.631 176.631 176.083 0.548 RESID 25 (Q): CA 54.572 54.572 55.166 -0.594 RESID 25 (Q): CB 31.621 31.621 28.921 2.700 RESID 25 (Q): H 8.365 8.365 8.604 -0.239 RESID 26 (V): N 123.115 123.115 120.170 2.945 RESID 26 (V): HA 4.466 4.466 4.649 -0.183 RESID 26 (V): C 174.390 174.390 174.402 -0.012 RESID 26 (V): CA 61.142 61.142 59.671 1.471 RESID 26 (V): CB 35.962 35.962 35.002 0.960 RESID 26 (V): H 9.069 9.069 8.962 0.107 RESID 27 (T): N 122.509 122.509 117.396 5.113 RESID 27 (T): HA 5.437 5.437 5.145 0.292 RESID 27 (T): C 176.330 176.330 175.650 0.680 RESID 27 (T): CA 60.068 60.068 60.001 0.067 RESID 27 (T): CB 70.655 70.655 71.154 -0.499 RESID 27 (T): H 8.256 8.256 7.919 0.337 RESID 28 (L): N 131.816 131.816 124.654 7.162 RESID 28 (L): HA 3.607 3.607 3.795 -0.188 RESID 28 (L): C 180.093 180.093 178.221 1.872 RESID 28 (L): CA 59.264 59.264 57.377 1.887 RESID 28 (L): CB 39.396 39.396 41.683 -2.287 RESID 28 (L): H 8.311 8.311 8.509 -0.198 RESID 29 (S): N 114.727 114.727 114.252 0.475 RESID 29 (S): HA 4.003 4.003 4.199 -0.196 RESID 29 (S): C 177.762 177.762 176.708 1.054 RESID 29 (S): CA 60.896 60.896 60.902 -0.006 RESID 29 (S): CB 61.091 61.091 62.302 -1.211 RESID 29 (S): H 9.491 9.491 7.986 1.505 RESID 30 (S): N 119.100 119.100 118.067 1.033 RESID 30 (S): HA 4.476 4.476 4.347 0.129 RESID 30 (S): C 175.104 175.104 175.174 -0.070 RESID 30 (S): CA 60.661 60.661 60.708 -0.047 RESID 30 (S): CB 63.174 63.174 63.203 -0.029 RESID 30 (S): H 7.878 7.878 7.813 0.065 RESID 31 (L): N 121.415 121.415 119.352 2.063 RESID 31 (L): HA 4.258 4.258 4.497 -0.239 RESID 31 (L): C 175.710 175.710 175.533 0.177 RESID 31 (L): CA 53.804 53.804 53.631 0.173 RESID 31 (L): CB 41.285 41.285 42.627 -1.342 RESID 31 (L): H 8.026 8.026 7.615 0.411 RESID 32 (R): N 119.061 119.061 121.364 -2.303 RESID 32 (R): HA 4.411 4.411 4.191 0.220 RESID 32 (R): C 177.585 177.585 176.682 0.903 RESID 32 (R): CA 57.590 57.590 56.524 1.066 RESID 32 (R): CB 29.497 29.497 28.386 1.111 RESID 32 (R): H 6.788 6.788 7.209 -0.421 RESID 33 (G): N 114.033 114.033 112.713 1.320 RESID 33 (G): C 173.456 173.456 173.254 0.202 RESID 33 (G): CA 44.684 44.684 44.941 -0.257 RESID 33 (G): H 9.120 9.120 8.175 0.945 RESID 34 (K): N 120.270 120.270 119.995 0.275 RESID 34 (K): HA 4.606 4.606 4.684 -0.078 RESID 34 (K): C 175.350 175.350 176.529 -1.179 RESID 34 (K): CA 54.786 54.786 54.029 0.757 RESID 34 (K): CB 34.125 34.125 35.017 -0.892 RESID 34 (K): H 8.146 8.146 7.614 0.532 RESID 35 (V): N 122.059 122.059 116.923 5.136 RESID 35 (V): HA 4.020 4.020 4.278 -0.258 RESID 35 (V): C 174.699 174.699 174.411 0.288 RESID 35 (V): CA 63.108 63.108 61.758 1.350 RESID 35 (V): CB 33.022 33.022 31.272 1.750 RESID 35 (V): H 8.757 8.757 8.182 0.575 RESID 36 (V): N 125.815 125.815 126.989 -1.174 RESID 36 (V): HA 4.856 4.856 4.540 0.316 RESID 36 (V): C 174.622 174.622 174.490 0.132 RESID 36 (V): CA 60.078 60.078 60.423 -0.345 RESID 36 (V): CB 35.605 35.605 32.925 2.680 RESID 36 (V): H 8.485 8.485 8.870 -0.385 RESID 37 (M): N 126.478 126.478 128.701 -2.223 RESID 37 (M): HA 5.383 5.383 4.958 0.425 RESID 37 (M): C 173.473 173.473 173.617 -0.144 RESID 37 (M): CA 53.661 53.661 54.520 -0.859 RESID 37 (M): CB 35.948 35.948 34.694 1.254 RESID 37 (M): H 8.694 8.694 8.863 -0.169 RESID 38 (L): N 124.275 124.275 127.236 -2.961 RESID 38 (L): HA 5.100 5.100 5.220 -0.120 RESID 38 (L): C 175.828 175.828 174.814 1.014 RESID 38 (L): CA 52.144 52.144 53.151 -1.007 RESID 38 (L): CB 42.898 42.898 45.188 -2.290 RESID 38 (L): H 9.181 9.181 9.169 0.012 RESID 39 (Q): N 124.390 124.390 120.765 3.625 RESID 39 (Q): HA 5.369 5.369 5.235 0.134 RESID 39 (Q): C 175.696 175.696 174.298 1.398 RESID 39 (Q): CA 54.025 54.025 53.155 0.870 RESID 39 (Q): CB 28.735 28.735 31.711 -2.976 RESID 39 (Q): H 8.325 8.325 8.088 0.237 RESID 40 (F): N 128.800 128.800 126.182 2.618 RESID 40 (F): HA 5.182 5.182 5.438 -0.256 RESID 40 (F): C 175.432 175.432 175.648 -0.216 RESID 40 (F): CA 59.370 59.370 57.733 1.637 RESID 40 (F): CB 39.256 39.256 38.879 0.377 RESID 40 (F): H 8.899 8.899 8.706 0.193 RESID 41 (T): N 117.616 117.616 118.077 -0.461 RESID 41 (T): HA 5.274 5.274 4.638 0.636 RESID 41 (T): C 170.795 170.795 172.244 -1.449 RESID 41 (T): CA 59.448 59.448 60.342 -0.894 RESID 41 (T): CB 70.892 70.892 71.756 -0.864 RESID 41 (T): H 8.589 8.589 8.981 -0.392 RESID 42 (A): N 122.005 122.005 122.752 -0.747 RESID 42 (A): HA 4.162 4.162 4.833 -0.671 RESID 42 (A): C 177.618 177.618 177.010 0.608 RESID 42 (A): CA 52.454 52.454 50.012 2.442 RESID 42 (A): CB 20.704 20.704 21.395 -0.691 RESID 42 (A): H 7.201 7.201 8.161 -0.960 RESID 43 (S): N 117.426 117.426 117.695 -0.269 RESID 43 (S): HA 1.542 1.542 2.887 -1.345 RESID 43 (S): C 174.845 174.845 175.285 -0.440 RESID 43 (S): CA 60.202 60.202 61.076 -0.874 RESID 43 (S): CB 63.040 63.040 63.066 -0.026 RESID 43 (S): H 9.472 9.472 8.411 1.061 RESID 44 (W): N 116.512 116.512 116.897 -0.385 RESID 44 (W): HA 4.495 4.495 5.069 -0.574 RESID 44 (W): C 176.297 176.297 175.467 0.830 RESID 44 (W): CA 53.405 53.405 54.395 -0.990 RESID 44 (W): CB 29.450 29.450 29.117 0.333 RESID 44 (W): H 6.345 6.345 6.889 -0.544 RESID 45 (C): N 125.015 125.015 122.805 2.210 RESID 45 (C): HA 4.501 4.501 4.381 0.120 RESID 45 (C): C 176.409 176.409 176.496 -0.087 RESID 45 (C): CA 58.904 58.904 60.680 -1.776 RESID 45 (C): CB 28.203 28.203 27.394 0.809 RESID 45 (C): H 6.982 6.982 7.490 -0.508 RESID 46 (G): CA 47.225 47.225 46.950 0.275 RESID 47 (V): HA 3.804 3.804 3.812 -0.008 RESID 47 (V): CA 66.661 66.661 65.243 1.419 RESID 47 (V): CB 31.506 31.506 31.175 0.331 RESID 48 (C): HA 3.875 3.875 4.210 -0.335 RESID 48 (C): C 177.961 177.961 175.382 2.579 RESID 48 (C): CA 65.053 65.053 60.341 4.712 RESID 48 (C): CB 28.741 28.741 26.557 2.184 RESID 49 (R): N 115.039 115.039 118.562 -3.523 RESID 49 (R): HA 3.898 3.898 4.145 -0.247 RESID 49 (R): C 177.871 177.871 176.984 0.887 RESID 49 (R): CA 59.837 59.837 58.189 1.648 RESID 49 (R): CB 30.585 30.585 29.860 0.725 RESID 49 (R): H 7.658 7.658 7.598 0.061 RESID 50 (K): N 117.909 117.909 118.486 -0.577 RESID 50 (K): HA 4.098 4.098 4.078 0.020 RESID 50 (K): C 177.723 177.723 177.387 0.336 RESID 50 (K): CA 58.198 58.198 58.438 -0.240 RESID 50 (K): CB 32.803 32.803 32.489 0.314 RESID 50 (K): H 7.385 7.385 7.547 -0.162 RESID 51 (E): N 117.196 117.196 120.407 -3.211 RESID 51 (E): HA 3.453 3.453 3.613 -0.160 RESID 51 (E): C 179.194 179.194 178.981 0.213 RESID 51 (E): CA 57.754 57.754 59.481 -1.727 RESID 51 (E): CB 29.825 29.825 29.602 0.223 RESID 51 (E): H 7.764 7.764 7.235 0.529 RESID 52 (M): N 118.785 118.785 117.487 1.298 RESID 52 (M): HA 3.979 3.979 4.541 -0.562 RESID 52 (M): C 174.346 174.346 176.531 -2.185 RESID 52 (M): CA 62.384 62.384 59.887 2.497 RESID 52 (M): CB 32.805 32.805 29.602 3.203 RESID 52 (M): H 8.100 8.100 8.650 -0.550 RESID 53 (P): HA 4.299 4.299 4.288 0.011 RESID 53 (P): C 179.242 179.242 179.651 -0.409 RESID 53 (P): CA 65.708 65.708 66.124 -0.416 RESID 53 (P): CB 31.570 31.570 31.422 0.148 RESID 54 (F): N 116.067 116.067 117.622 -1.555 RESID 54 (F): HA 4.372 4.372 4.203 0.169 RESID 54 (F): C 178.283 178.283 178.163 0.120 RESID 54 (F): CA 61.249 61.249 62.849 -1.599 RESID 54 (F): CB 38.366 38.366 38.355 0.011 RESID 54 (F): H 7.251 7.251 7.794 -0.543 RESID 55 (I): N 122.051 122.051 120.234 1.817 RESID 55 (I): HA 3.746 3.746 3.926 -0.180 RESID 55 (I): C 179.005 179.005 178.049 0.956 RESID 55 (I): CA 66.678 66.678 66.228 0.450 RESID 55 (I): CB 37.449 37.449 37.810 -0.361 RESID 55 (I): H 7.935 7.935 9.033 -1.098 RESID 56 (E): N 120.941 120.941 120.661 0.280 RESID 56 (E): HA 4.578 4.578 4.258 0.320 RESID 56 (E): C 177.034 177.034 178.418 -1.384 RESID 56 (E): CA 59.607 59.607 60.102 -0.495 RESID 56 (E): CB 29.640 29.640 29.358 0.282 RESID 56 (E): H 8.657 8.657 8.492 0.165 RESID 57 (K): N 114.712 114.712 118.399 -3.687 RESID 57 (K): HA 4.165 4.165 4.043 0.122 RESID 57 (K): C 177.831 177.831 179.169 -1.338 RESID 57 (K): CA 59.905 59.905 59.610 0.295 RESID 57 (K): CB 33.873 33.873 32.616 1.257 RESID 57 (K): H 7.719 7.719 8.246 -0.527 RESID 58 (D): N 114.953 114.953 116.139 -1.186 RESID 58 (D): HA 4.843 4.843 4.750 0.093 RESID 58 (D): C 176.515 176.515 177.579 -1.064 RESID 58 (D): CA 56.125 56.125 55.790 0.335 RESID 58 (D): CB 42.087 42.087 42.440 -0.353 RESID 58 (D): H 8.783 8.783 8.502 0.281 RESID 59 (I): N 115.807 115.807 118.958 -3.151 RESID 59 (I): HA 4.268 4.268 4.255 0.013 RESID 59 (I): C 176.369 176.369 176.779 -0.410 RESID 59 (I): CA 63.757 63.757 63.130 0.627 RESID 59 (I): CB 40.396 40.396 39.487 0.909 RESID 59 (I): H 7.455 7.455 7.811 -0.356 RESID 60 (W): N 120.937 120.937 122.442 -1.505 RESID 60 (W): HA 4.727 4.727 4.282 0.445 RESID 60 (W): C 177.428 177.428 178.208 -0.780 RESID 60 (W): CA 60.644 60.644 60.925 -0.281 RESID 60 (W): CB 30.907 30.907 30.470 0.437 RESID 60 (W): H 9.012 9.012 8.803 0.209 RESID 61 (L): N 113.624 113.624 117.200 -3.576 RESID 61 (L): HA 3.572 3.572 3.794 -0.222 RESID 61 (L): C 179.473 179.473 178.110 1.363 RESID 61 (L): CA 57.569 57.569 57.467 0.102 RESID 61 (L): CB 41.040 41.040 41.343 -0.303 RESID 61 (L): H 9.210 9.210 8.391 0.819 RESID 62 (K): N 112.991 112.991 115.438 -2.447 RESID 62 (K): HA 3.889 3.889 3.966 -0.077 RESID 62 (K): C 178.111 178.111 176.820 1.291 RESID 62 (K): CA 56.667 56.667 57.647 -0.980 RESID 62 (K): CB 31.651 31.651 32.204 -0.553 RESID 62 (K): H 6.216 6.216 7.483 -1.267 RESID 63 (H): N 114.656 114.656 114.611 0.045 RESID 63 (H): HA 4.943 4.943 4.555 0.388 RESID 63 (H): C 177.057 177.057 175.094 1.963 RESID 63 (H): CA 56.133 56.133 55.379 0.754 RESID 63 (H): CB 33.235 33.235 31.860 1.375 RESID 63 (H): H 7.067 7.067 7.402 -0.335 RESID 64 (K): N 119.155 119.155 119.896 -0.741 RESID 64 (K): HA 3.513 3.513 3.614 -0.101 RESID 64 (K): C 177.074 177.074 176.282 0.792 RESID 64 (K): CA 59.166 59.166 59.065 0.101 RESID 64 (K): CB 28.740 28.740 31.176 -2.436 RESID 64 (K): H 8.114 8.114 7.790 0.324 RESID 65 (D): N 117.882 117.882 116.203 1.679 RESID 65 (D): HA 4.714 4.714 4.447 0.267 RESID 65 (D): C 175.195 175.195 177.038 -1.843 RESID 65 (D): CA 54.204 54.204 55.108 -0.904 RESID 65 (D): CB 40.564 40.564 41.074 -0.510 RESID 65 (D): H 7.963 7.963 8.032 -0.069 RESID 66 (N): N 122.091 122.091 117.043 5.048 RESID 66 (N): HA 4.659 4.659 4.415 0.244 RESID 66 (N): C 176.046 176.046 174.570 1.476 RESID 66 (N): CA 52.799 52.799 54.345 -1.546 RESID 66 (N): CB 39.054 39.054 38.322 0.732 RESID 66 (N): H 8.184 8.184 8.123 0.061 RESID 67 (A): N 128.893 128.893 121.930 6.963 RESID 67 (A): HA 4.295 4.295 4.444 -0.149 RESID 67 (A): C 177.886 177.886 175.895 1.991 RESID 67 (A): CA 54.049 54.049 53.123 0.926 RESID 67 (A): CB 18.549 18.549 20.527 -1.978 RESID 67 (A): H 8.806 8.806 8.326 0.480 RESID 68 (D): N 116.612 116.612 117.917 -1.305 RESID 68 (D): HA 4.823 4.823 5.021 -0.198 RESID 68 (D): C 173.310 173.310 174.007 -0.697 RESID 68 (D): CA 54.202 54.202 54.094 0.108 RESID 68 (D): CB 40.892 40.892 42.781 -1.889 RESID 68 (D): H 8.759 8.759 8.055 0.704 RESID 69 (F): N 119.640 119.640 122.625 -2.985 RESID 69 (F): HA 5.741 5.741 5.024 0.717 RESID 69 (F): C 173.860 173.860 172.828 1.032 RESID 69 (F): CA 56.192 56.192 56.564 -0.372 RESID 69 (F): CB 43.496 43.496 42.403 1.093 RESID 69 (F): H 7.912 7.912 7.703 0.209 RESID 70 (A): N 130.226 130.226 129.692 0.534 RESID 70 (A): HA 4.321 4.321 4.878 -0.557 RESID 70 (A): C 171.945 171.945 174.613 -2.668 RESID 70 (A): CA 51.573 51.573 50.035 1.538 RESID 70 (A): CB 23.273 23.273 22.781 0.492 RESID 70 (A): H 8.298 8.298 8.614 -0.316 RESID 71 (L): N 122.090 122.090 123.784 -1.694 RESID 71 (L): HA 5.120 5.120 5.352 -0.232 RESID 71 (L): C 174.836 174.836 175.160 -0.324 RESID 71 (L): CA 53.348 53.348 54.276 -0.928 RESID 71 (L): CB 46.617 46.617 45.365 1.252 RESID 71 (L): H 7.217 7.217 8.611 -1.394 RESID 72 (I): N 123.189 123.189 124.180 -0.991 RESID 72 (I): HA 4.336 4.336 4.727 -0.391 RESID 72 (I): C 175.377 175.377 174.794 0.583 RESID 72 (I): CA 60.236 60.236 59.637 0.599 RESID 72 (I): CB 42.355 42.355 42.052 0.303 RESID 72 (I): H 8.211 8.211 8.933 -0.722 RESID 73 (G): N 114.189 114.189 114.264 -0.075 RESID 73 (G): C 172.626 172.626 172.989 -0.363 RESID 73 (G): CA 44.213 44.213 44.095 0.118 RESID 73 (G): H 9.202 9.202 8.621 0.581 RESID 74 (I): N 126.577 126.577 125.301 1.276 RESID 74 (I): HA 3.873 3.873 4.944 -1.071 RESID 74 (I): C 174.792 174.792 174.759 0.033 RESID 74 (I): CA 61.660 61.660 58.277 3.383 RESID 74 (I): CB 37.394 37.394 38.502 -1.108 RESID 74 (I): H 9.279 9.279 9.082 0.197 RESID 75 (D): N 129.040 129.040 128.222 0.818 RESID 75 (D): HA 5.213 5.213 5.086 0.127 RESID 75 (D): C 175.696 175.696 177.100 -1.404 RESID 75 (D): CA 52.425 52.425 54.129 -1.704 RESID 75 (D): CB 41.673 41.673 43.461 -1.788 RESID 75 (D): H 8.592 8.592 8.722 -0.130 RESID 76 (R): N 128.762 128.762 124.943 3.819 RESID 76 (R): HA 4.346 4.346 4.066 0.280 RESID 76 (R): C 174.562 174.562 176.291 -1.729 RESID 76 (R): CA 58.885 58.885 58.789 0.096 RESID 76 (R): CB 32.732 32.732 30.824 1.908 RESID 76 (R): H 8.842 8.842 8.766 0.076 RESID 77 (D): N 128.451 128.451 113.967 14.484 RESID 77 (D): HA 4.473 4.473 5.145 -0.672 RESID 77 (D): C 173.969 173.969 176.281 -2.312 RESID 77 (D): CA 56.139 56.139 54.613 1.526 RESID 77 (D): CB 42.541 42.541 44.048 -1.507 RESID 77 (D): H 8.256 8.256 8.668 -0.412 RESID 78 (E): N 114.796 114.796 122.315 -7.519 RESID 78 (E): HA 5.060 5.060 4.429 0.631 RESID 78 (E): C 174.225 174.225 174.875 -0.650 RESID 78 (E): CA 54.220 54.220 55.110 -0.890 RESID 78 (E): CB 32.842 32.842 29.072 3.770 RESID 78 (E): H 8.010 8.010 8.791 -0.781 RESID 79 (P): HA 4.579 4.579 4.594 -0.015 RESID 79 (P): C 177.508 177.508 177.847 -0.339 RESID 79 (P): CA 62.067 62.067 62.242 -0.175 RESID 79 (P): CB 33.096 33.096 32.695 0.401 RESID 80 (L): N 122.209 122.209 121.519 0.690 RESID 80 (L): HA 3.927 3.927 3.876 0.051 RESID 80 (L): C 177.847 177.847 178.849 -1.002 RESID 80 (L): CA 59.188 59.188 59.383 -0.195 RESID 80 (L): CB 42.001 42.001 41.056 0.945 RESID 80 (L): H 8.943 8.943 8.433 0.510 RESID 81 (E): N 115.361 115.361 117.080 -1.719 RESID 81 (E): HA 3.999 3.999 3.967 0.032 RESID 81 (E): C 180.044 180.044 179.118 0.926 RESID 81 (E): CA 60.552 60.552 59.272 1.280 RESID 81 (E): CB 28.723 28.723 28.815 -0.092 RESID 81 (E): H 9.534 9.534 9.057 0.477 RESID 82 (K): N 118.582 118.582 119.699 -1.117 RESID 82 (K): HA 4.183 4.183 4.240 -0.057 RESID 82 (K): C 179.226 179.226 179.146 0.080 RESID 82 (K): CA 58.248 58.248 58.765 -0.517 RESID 82 (K): CB 32.912 32.912 32.733 0.179 RESID 82 (K): H 7.332 7.332 7.455 -0.123 RESID 83 (V): N 122.971 122.971 121.455 1.516 RESID 83 (V): HA 3.554 3.554 3.740 -0.186 RESID 83 (V): C 178.331 178.331 178.185 0.146 RESID 83 (V): CA 67.063 67.063 66.358 0.705 RESID 83 (V): CB 31.497 31.497 31.015 0.482 RESID 83 (V): H 7.743 7.743 8.059 -0.316 RESID 84 (L): N 119.209 119.209 120.242 -1.033 RESID 84 (L): HA 4.030 4.030 3.967 0.063 RESID 84 (L): C 180.647 180.647 179.080 1.567 RESID 84 (L): CA 57.975 57.975 58.151 -0.176 RESID 84 (L): CB 42.010 42.010 40.039 1.971 RESID 84 (L): H 8.706 8.706 8.744 -0.038 RESID 85 (A): N 120.801 120.801 122.205 -1.404 RESID 85 (A): HA 4.198 4.198 4.001 0.197 RESID 85 (A): C 180.253 180.253 179.607 0.646 RESID 85 (A): CA 54.947 54.947 55.062 -0.115 RESID 85 (A): CB 17.973 17.973 18.254 -0.281 RESID 85 (A): H 7.440 7.440 7.517 -0.077 RESID 86 (F): N 123.035 123.035 120.034 3.001 RESID 86 (F): HA 4.905 4.905 4.073 0.832 RESID 86 (F): C 179.015 179.015 177.048 1.967 RESID 86 (F): CA 56.648 56.648 61.223 -4.575 RESID 86 (F): CB 39.249 39.249 39.099 0.150 RESID 86 (F): H 8.040 8.040 8.407 -0.367 RESID 87 (A): N 123.932 123.932 122.906 1.026 RESID 87 (A): HA 3.480 3.480 3.899 -0.419 RESID 87 (A): C 179.800 179.800 178.972 0.828 RESID 87 (A): CA 55.183 55.183 54.654 0.529 RESID 87 (A): CB 17.602 17.602 18.346 -0.744 RESID 87 (A): H 8.453 8.453 8.485 -0.032 RESID 88 (K): N 116.535 116.535 117.297 -0.762 RESID 88 (K): HA 4.030 4.030 3.962 0.068 RESID 88 (K): C 179.562 179.562 177.995 1.567 RESID 88 (K): CA 59.063 59.063 58.761 0.302 RESID 88 (K): CB 32.466 32.466 32.380 0.086 RESID 88 (K): H 7.664 7.664 8.230 -0.566 RESID 89 (S): N 113.619 113.619 112.603 1.016 RESID 89 (S): HA 4.271 4.271 4.518 -0.247 RESID 89 (S): C 177.004 177.004 174.790 2.214 RESID 89 (S): CA 61.139 61.139 59.619 1.520 RESID 89 (S): CB 63.327 63.327 63.773 -0.446 RESID 89 (S): H 8.417 8.417 7.591 0.826 RESID 90 (T): N 109.601 109.601 111.386 -1.785 RESID 90 (T): HA 4.287 4.287 4.433 -0.146 RESID 90 (T): C 176.074 176.074 174.729 1.345 RESID 90 (T): CA 62.926 62.926 61.324 1.602 RESID 90 (T): CB 70.563 70.563 70.369 0.194 RESID 90 (T): H 7.710 7.710 7.394 0.316 RESID 91 (G): N 110.243 110.243 110.529 -0.286 RESID 91 (G): C 174.815 174.815 174.100 0.715 RESID 91 (G): CA 46.042 46.042 45.521 0.521 RESID 91 (G): H 7.609 7.609 7.587 0.022 RESID 92 (V): N 112.099 112.099 121.041 -8.942 RESID 92 (V): HA 4.309 4.309 3.723 0.586 RESID 92 (V): C 178.372 178.372 175.728 2.644 RESID 92 (V): CA 60.696 60.696 62.616 -1.920 RESID 92 (V): CB 32.337 32.337 31.853 0.484 RESID 92 (V): H 7.046 7.046 7.451 -0.405 RESID 93 (T): N 114.289 114.289 119.312 -5.023 RESID 93 (T): HA 4.457 4.457 4.337 0.120 RESID 93 (T): C 175.115 175.115 174.465 0.650 RESID 93 (T): CA 61.280 61.280 61.882 -0.602 RESID 93 (T): CB 70.314 70.314 70.441 -0.127 RESID 93 (T): H 10.844 10.844 9.290 1.554 RESID 94 (Y): N 122.050 122.050 122.373 -0.323 RESID 94 (Y): HA 3.740 3.740 4.120 -0.380 RESID 94 (Y): C 171.563 171.563 173.766 -2.203 RESID 94 (Y): CA 53.080 53.080 54.072 -0.992 RESID 94 (Y): CB 34.195 34.195 35.877 -1.682 RESID 94 (Y): H 6.391 6.391 7.009 -0.618 RESID 95 (P): HA 4.105 4.105 4.305 -0.200 RESID 95 (P): C 175.152 175.152 175.569 -0.417 RESID 95 (P): CA 63.799 63.799 62.940 0.859 RESID 95 (P): CB 32.919 32.919 32.219 0.700 RESID 96 (L): N 122.325 122.325 123.509 -1.184 RESID 96 (L): HA 5.143 5.143 5.123 0.020 RESID 96 (L): C 176.072 176.072 176.613 -0.541 RESID 96 (L): CA 52.794 52.794 53.614 -0.820 RESID 96 (L): CB 45.567 45.567 44.935 0.632 RESID 96 (L): H 8.256 8.256 8.394 -0.138 RESID 97 (G): N 107.295 107.295 109.261 -1.966 RESID 97 (G): C 171.546 171.546 172.823 -1.277 RESID 97 (G): CA 44.069 44.069 43.692 0.377 RESID 97 (G): H 9.177 9.177 9.183 -0.006 RESID 98 (L): N 118.550 118.550 118.805 -0.255 RESID 98 (L): HA 4.872 4.872 4.789 0.083 RESID 98 (L): C 176.132 176.132 174.850 1.282 RESID 98 (L): CA 54.460 54.460 52.639 1.821 RESID 98 (L): CB 43.567 43.567 42.635 0.933 RESID 98 (L): H 8.106 8.106 8.518 -0.412 RESID 99 (D): N 118.061 118.061 121.350 -3.289 RESID 99 (D): HA 5.403 5.403 5.144 0.259 RESID 99 (D): C 175.069 175.069 174.273 0.796 RESID 99 (D): CA 51.057 51.057 50.464 0.593 RESID 99 (D): CB 42.069 42.069 42.617 -0.548 RESID 99 (D): H 8.481 8.481 8.378 0.103 RESID 100 (P): HA 4.564 4.564 4.661 -0.097 RESID 100 (P): C 179.600 179.600 177.398 2.202 RESID 100 (P): CA 64.020 64.020 63.357 0.663 RESID 100 (P): CB 31.455 31.455 30.806 0.649 RESID 101 (G): N 114.780 114.780 112.175 2.605 RESID 101 (G): C 173.600 173.600 174.088 -0.488 RESID 101 (G): CA 46.175 46.175 44.706 1.469 RESID 101 (G): H 9.045 9.045 8.285 0.760 RESID 102 (A): N 117.089 117.089 120.871 -3.782 RESID 102 (A): HA 4.376 4.376 4.148 0.228 RESID 102 (A): C 175.955 175.955 177.094 -1.139 RESID 102 (A): CA 52.693 52.693 52.801 -0.108 RESID 102 (A): CB 18.256 18.256 17.248 1.008 RESID 102 (A): H 8.257 8.257 7.897 0.360 RESID 103 (D): N 118.691 118.691 118.890 -0.199 RESID 103 (D): HA 4.444 4.444 4.510 -0.066 RESID 103 (D): C 179.021 179.021 177.834 1.187 RESID 103 (D): CA 57.935 57.935 57.122 0.813 RESID 103 (D): CB 41.368 41.368 41.429 -0.061 RESID 103 (D): H 6.739 6.739 8.313 -1.574 RESID 104 (I): N 126.075 126.075 119.767 6.308 RESID 104 (I): HA 3.682 3.682 3.762 -0.080 RESID 104 (I): C 179.321 179.321 177.473 1.848 RESID 104 (I): CA 66.522 66.522 64.687 1.835 RESID 104 (I): CB 36.754 36.754 38.062 -1.308 RESID 104 (I): H 11.476 11.476 8.392 3.084 RESID 105 (F): N 124.513 124.513 120.353 4.160 RESID 105 (F): HA 3.646 3.646 3.637 0.009 RESID 105 (F): C 177.818 177.818 176.269 1.549 RESID 105 (F): CA 62.948 62.948 61.419 1.528 RESID 105 (F): CB 38.350 38.350 39.166 -0.816 RESID 105 (F): H 9.473 9.473 9.185 0.288 RESID 106 (A): N 115.835 115.835 119.894 -4.059 RESID 106 (A): HA 4.927 4.927 4.598 0.329 RESID 106 (A): C 179.271 179.271 178.515 0.756 RESID 106 (A): CA 52.672 52.672 53.569 -0.897 RESID 106 (A): CB 19.093 19.093 18.657 0.436 RESID 106 (A): H 8.418 8.418 7.494 0.924 RESID 107 (K): N 116.823 116.823 116.377 0.446 RESID 107 (K): HA 4.145 4.145 4.003 0.142 RESID 107 (K): C 176.006 176.006 177.406 -1.400 RESID 107 (K): CA 57.980 57.980 57.978 0.002 RESID 107 (K): CB 33.041 33.041 32.264 0.777 RESID 107 (K): H 8.106 8.106 7.710 0.396 RESID 108 (Y): N 114.793 114.793 113.990 0.803 RESID 108 (Y): HA 4.311 4.311 4.488 -0.177 RESID 108 (Y): C 176.010 176.010 174.801 1.209 RESID 108 (Y): CA 59.270 59.270 58.580 0.690 RESID 108 (Y): CB 40.965 40.965 40.279 0.686 RESID 108 (Y): H 7.811 7.811 7.492 0.319 RESID 109 (A): N 125.709 125.709 119.399 6.310 RESID 109 (A): HA 4.760 4.760 4.499 0.261 RESID 109 (A): C 174.711 174.711 174.754 -0.043 RESID 109 (A): CA 50.276 50.276 51.577 -1.301 RESID 109 (A): CB 21.924 21.924 20.149 1.775 RESID 109 (A): H 8.595 8.595 7.530 1.065 RESID 110 (L): N 117.834 117.834 119.873 -2.039 RESID 110 (L): HA 4.137 4.137 4.351 -0.214 RESID 110 (L): C 179.153 179.153 178.469 0.684 RESID 110 (L): CA 55.164 55.164 55.387 -0.223 RESID 110 (L): CB 42.292 42.292 42.217 0.075 RESID 110 (L): H 7.814 7.814 8.486 -0.672 RESID 111 (R): N 119.787 119.787 122.974 -3.187 RESID 111 (R): HA 3.916 3.916 4.103 -0.187 RESID 111 (R): C 176.962 176.962 177.349 -0.387 RESID 111 (R): CA 60.538 60.538 59.645 0.893 RESID 111 (R): CB 30.424 30.424 29.971 0.453 RESID 111 (R): H 8.655 8.655 8.875 -0.220 RESID 112 (D): N 113.338 113.338 117.367 -4.029 RESID 112 (D): HA 4.662 4.662 4.570 0.092 RESID 112 (D): C 176.387 176.387 175.884 0.503 RESID 112 (D): CA 52.833 52.833 54.212 -1.379 RESID 112 (D): CB 40.135 40.135 39.261 0.873 RESID 112 (D): H 8.205 8.205 8.566 -0.361 RESID 113 (A): N 122.885 122.885 122.001 0.884 RESID 113 (A): HA 4.347 4.347 4.486 -0.139 RESID 113 (A): C 177.740 177.740 176.504 1.236 RESID 113 (A): CA 51.983 51.983 52.299 -0.316 RESID 113 (A): CB 20.558 20.558 19.475 1.083 RESID 113 (A): H 7.919 7.919 7.693 0.226 RESID 114 (G): CA 45.480 45.480 44.584 0.896 RESID 115 (I): N 122.165 122.165 119.905 2.260 RESID 115 (I): HA 4.119 4.119 4.624 -0.505 RESID 115 (I): CA 60.788 60.788 60.894 -0.106 RESID 115 (I): CB 39.651 39.651 41.401 -1.750 RESID 115 (I): H 8.253 8.253 8.279 -0.026 RESID 116 (T): N 110.198 110.198 119.487 -9.289 RESID 116 (T): HA 4.101 4.101 4.243 -0.142 RESID 116 (T): CA 62.947 62.947 63.013 -0.066 RESID 116 (T): CB 69.031 69.031 67.632 1.399 RESID 116 (T): H 7.033 7.033 8.634 -1.601 RESID 117 (R): N 130.624 130.624 122.367 8.257 RESID 117 (R): HA 4.997 4.997 5.132 -0.135 RESID 117 (R): C 173.296 173.296 174.277 -0.981 RESID 117 (R): CA 56.468 56.468 54.977 1.491 RESID 117 (R): CB 31.949 31.949 33.998 -2.049 RESID 117 (R): H 8.250 8.250 7.934 0.316 RESID 118 (N): N 118.226 118.226 121.443 -3.217 RESID 118 (N): HA 6.127 6.127 5.331 0.796 RESID 118 (N): C 173.805 173.805 174.130 -0.325 RESID 118 (N): CA 51.759 51.759 53.182 -1.423 RESID 118 (N): CB 41.892 41.892 41.186 0.706 RESID 118 (N): H 7.730 7.730 9.108 -1.378 RESID 119 (V): N 120.477 120.477 125.094 -4.617 RESID 119 (V): HA 4.766 4.766 4.813 -0.047 RESID 119 (V): C 173.809 173.809 174.054 -0.245 RESID 119 (V): CA 60.808 60.808 61.153 -0.345 RESID 119 (V): CB 35.887 35.887 33.756 2.131 RESID 119 (V): H 9.269 9.269 9.288 -0.019 RESID 120 (L): N 128.017 128.017 130.454 -2.437 RESID 120 (L): HA 5.350 5.350 4.766 0.584 RESID 120 (L): C 174.606 174.606 174.662 -0.056 RESID 120 (L): CA 53.563 53.563 53.701 -0.138 RESID 120 (L): CB 46.211 46.211 44.099 2.112 RESID 120 (L): H 8.829 8.829 8.258 0.571 RESID 121 (I): N 131.629 131.629 127.745 3.884 RESID 121 (I): HA 4.799 4.799 4.950 -0.151 RESID 121 (I): C 174.731 174.731 175.767 -1.036 RESID 121 (I): CA 60.450 60.450 60.173 0.277 RESID 121 (I): CB 41.651 41.651 39.307 2.344 RESID 121 (I): H 9.659 9.659 9.150 0.509 RESID 122 (D): N 124.197 124.197 125.444 -1.247 RESID 122 (D): HA 4.513 4.513 4.796 -0.283 RESID 122 (D): C 177.586 177.586 177.023 0.563 RESID 122 (D): CA 52.442 52.442 53.158 -0.716 RESID 122 (D): CB 41.476 41.476 41.387 0.089 RESID 122 (D): H 9.128 9.128 9.075 0.053 RESID 123 (R): N 113.396 113.396 117.088 -3.692 RESID 123 (R): HA 4.186 4.186 4.191 -0.005 RESID 123 (R): C 178.717 178.717 177.970 0.747 RESID 123 (R): CA 58.243 58.243 58.933 -0.690 RESID 123 (R): CB 30.783 30.783 29.892 0.891 RESID 123 (R): H 7.870 7.870 8.700 -0.830 RESID 124 (E): N 117.427 117.427 119.318 -1.891 RESID 124 (E): HA 4.310 4.310 4.209 0.101 RESID 124 (E): C 176.034 176.034 176.971 -0.937 RESID 124 (E): CA 56.164 56.164 57.660 -1.496 RESID 124 (E): CB 30.541 30.541 29.513 1.028 RESID 124 (E): H 8.155 8.155 8.308 -0.153 RESID 125 (G): N 105.681 105.681 105.710 -0.029 RESID 125 (G): C 174.204 174.204 173.711 0.493 RESID 125 (G): CA 45.160 45.160 44.881 0.279 RESID 125 (G): H 8.094 8.094 8.134 -0.040 RESID 126 (K): N 122.326 122.326 120.382 1.944 RESID 126 (K): HA 4.647 4.647 4.921 -0.274 RESID 126 (K): C 176.390 176.390 175.404 0.986 RESID 126 (K): CA 55.393 55.393 54.897 0.496 RESID 126 (K): CB 33.569 33.569 35.145 -1.576 RESID 126 (K): H 8.502 8.502 8.532 -0.030 RESID 127 (I): N 121.946 121.946 121.654 0.292 RESID 127 (I): HA 4.048 4.048 4.668 -0.620 RESID 127 (I): C 177.735 177.735 176.793 0.942 RESID 127 (I): CA 63.200 63.200 61.482 1.718 RESID 127 (I): CB 38.106 38.106 38.302 -0.196 RESID 127 (I): H 8.739 8.739 9.011 -0.272 RESID 128 (V): N 122.026 122.026 122.274 -0.248 RESID 128 (V): HA 4.695 4.695 4.332 0.363 RESID 128 (V): C 175.968 175.968 175.301 0.667 RESID 128 (V): CA 61.535 61.535 62.145 -0.610 RESID 128 (V): CB 33.996 33.996 32.834 1.162 RESID 128 (V): H 9.397 9.397 8.872 0.525 RESID 129 (K): N 121.635 121.635 120.467 1.168 RESID 129 (K): HA 4.359 4.359 4.570 -0.211 RESID 129 (K): C 172.896 172.896 174.131 -1.235 RESID 129 (K): CA 57.322 57.322 54.628 2.694 RESID 129 (K): CB 36.802 36.802 35.262 1.540 RESID 129 (K): H 7.708 7.708 7.401 0.307 RESID 130 (L): N 126.219 126.219 126.330 -0.111 RESID 130 (L): HA 5.140 5.140 5.134 0.006 RESID 130 (L): C 176.956 176.956 176.894 0.062 RESID 130 (L): CA 53.572 53.572 54.097 -0.526 RESID 130 (L): CB 44.700 44.700 43.604 1.096 RESID 130 (L): H 8.301 8.301 8.563 -0.262 RESID 131 (T): N 113.484 113.484 121.422 -7.938 RESID 131 (T): HA 5.136 5.136 4.932 0.204 RESID 131 (T): C 175.492 175.492 173.537 1.955 RESID 131 (T): CA 61.033 61.033 60.680 0.353 RESID 131 (T): CB 70.922 70.922 71.434 -0.512 RESID 131 (T): H 9.298 9.298 8.855 0.443 RESID 132 (R): HA 5.150 5.150 4.576 0.574 RESID 132 (R): CA 55.585 55.585 55.194 0.391 RESID 132 (R): CB 33.035 33.035 29.859 3.176 RESID 133 (L): N 118.967 118.967 119.859 -0.892 RESID 133 (L): HA 4.302 4.302 4.022 0.280 RESID 133 (L): CA 56.200 56.200 55.325 0.875 RESID 133 (L): CB 41.616 41.616 41.598 0.018 RESID 133 (L): H 8.167 8.167 8.409 -0.242 RESID 134 (Y): N 124.816 124.816 121.339 3.477 RESID 134 (Y): HA 4.963 4.963 4.426 0.537 RESID 134 (Y): CA 57.154 57.154 58.323 -1.169 RESID 134 (Y): CB 38.948 38.948 37.749 1.199 RESID 134 (Y): H 7.805 7.805 8.413 -0.608 RESID 135 (N): HA 4.415 4.415 4.725 -0.310 RESID 135 (N): CA 51.995 51.995 51.788 0.207 RESID 135 (N): CB 40.521 40.521 40.553 -0.032 RESID 136 (E): HA 3.694 3.694 3.406 0.288 RESID 136 (E): C 178.797 178.797 178.141 0.656 RESID 136 (E): CA 61.052 61.052 60.547 0.505 RESID 136 (E): CB 29.353 29.353 29.087 0.266 RESID 137 (E): N 120.717 120.717 118.020 2.697 RESID 137 (E): HA 4.176 4.176 4.037 0.139 RESID 137 (E): C 179.707 179.707 179.515 0.192 RESID 137 (E): CA 59.800 59.800 59.736 0.064 RESID 137 (E): CB 29.284 29.284 28.915 0.369 RESID 137 (E): H 8.364 8.364 8.851 -0.487 RESID 138 (E): N 122.448 122.448 120.270 2.178 RESID 138 (E): HA 4.190 4.190 4.096 0.094 RESID 138 (E): C 179.927 179.927 178.886 1.041 RESID 138 (E): CA 59.129 59.129 58.794 0.335 RESID 138 (E): CB 30.064 30.064 29.531 0.533 RESID 138 (E): H 8.448 8.448 7.631 0.817 RESID 139 (F): N 122.454 122.454 121.126 1.328 RESID 139 (F): HA 4.171 4.171 4.148 0.023 RESID 139 (F): C 177.370 177.370 176.685 0.685 RESID 139 (F): CA 62.690 62.690 61.463 1.227 RESID 139 (F): CB 39.579 39.579 39.074 0.505 RESID 139 (F): H 8.895 8.895 8.661 0.234 RESID 140 (A): N 120.155 120.155 121.713 -1.558 RESID 140 (A): HA 4.100 4.100 3.925 0.175 RESID 140 (A): C 181.270 181.270 179.477 1.793 RESID 140 (A): CA 55.203 55.203 55.489 -0.286 RESID 140 (A): CB 17.716 17.716 17.925 -0.209 RESID 140 (A): H 8.240 8.240 8.674 -0.434 RESID 141 (S): N 114.095 114.095 115.347 -1.252 RESID 141 (S): HA 4.267 4.267 4.178 0.089 RESID 141 (S): C 176.895 176.895 176.614 0.281 RESID 141 (S): CA 61.291 61.291 62.460 -1.169 RESID 141 (S): CB 62.690 62.690 62.798 -0.108 RESID 141 (S): H 7.835 7.835 7.973 -0.138 RESID 142 (L): N 126.764 126.764 122.309 4.455 RESID 142 (L): HA 3.908 3.908 3.876 0.032 RESID 142 (L): C 176.876 176.876 178.379 -1.503 RESID 142 (L): CA 58.757 58.757 58.061 0.696 RESID 142 (L): CB 41.653 41.653 41.644 0.009 RESID 142 (L): H 7.833 7.833 8.144 -0.311 RESID 143 (V): N 119.066 119.066 118.616 0.450 RESID 143 (V): HA 3.174 3.174 3.424 -0.250 RESID 143 (V): C 178.479 178.479 177.936 0.543 RESID 143 (V): CA 66.864 66.864 67.420 -0.556 RESID 143 (V): CB 32.350 32.350 31.237 1.113 RESID 143 (V): H 8.010 8.010 8.123 -0.113 RESID 144 (Q): N 118.170 118.170 118.132 0.038 RESID 144 (Q): HA 4.028 4.028 3.880 0.148 RESID 144 (Q): C 178.335 178.335 178.141 0.194 RESID 144 (Q): CA 59.591 59.591 59.205 0.386 RESID 144 (Q): CB 32.906 32.906 28.457 4.449 RESID 144 (Q): H 7.935 7.935 7.777 0.158 RESID 145 (Q): N 119.839 119.839 119.944 -0.105 RESID 145 (Q): HA 4.029 4.029 4.037 -0.008 RESID 145 (Q): C 178.686 178.686 178.451 0.235 RESID 145 (Q): CA 59.270 59.270 58.981 0.289 RESID 145 (Q): CB 27.587 27.587 28.654 -1.067 RESID 145 (Q): H 7.986 7.986 7.888 0.097 RESID 146 (I): N 119.900 119.900 120.428 -0.528 RESID 146 (I): HA 3.345 3.345 3.611 -0.266 RESID 146 (I): C 177.393 177.393 178.271 -0.878 RESID 146 (I): CA 66.902 66.902 64.137 2.765 RESID 146 (I): CB 38.281 38.281 36.517 1.764 RESID 146 (I): H 8.171 8.171 8.729 -0.558 RESID 147 (N): N 116.163 116.163 118.010 -1.847 RESID 147 (N): HA 4.196 4.196 4.121 0.075 RESID 147 (N): C 179.035 179.035 177.928 1.107 RESID 147 (N): CA 56.348 56.348 55.912 0.436 RESID 147 (N): CB 38.062 38.062 37.915 0.147 RESID 147 (N): H 7.896 7.896 8.140 -0.244 RESID 148 (E): N 118.645 118.645 120.056 -1.411 RESID 148 (E): HA 3.970 3.970 4.136 -0.166 RESID 148 (E): C 179.964 179.964 178.546 1.418 RESID 148 (E): CA 59.340 59.340 58.305 1.035 RESID 148 (E): CB 29.572 29.572 29.178 0.394 RESID 148 (E): H 8.311 8.311 7.663 0.648 RESID 149 (M): N 119.218 119.218 118.051 1.167 RESID 149 (M): HA 4.140 4.140 4.207 -0.067 RESID 149 (M): C 179.419 179.419 177.956 1.463 RESID 149 (M): CA 59.040 59.040 57.297 1.743 RESID 149 (M): CB 35.293 35.293 32.117 3.176 RESID 149 (M): H 8.527 8.527 8.281 0.246 RESID 150 (L): N 118.078 118.078 115.639 2.439 RESID 150 (L): HA 4.245 4.245 4.212 0.033 RESID 150 (L): C 178.141 178.141 178.122 0.019 RESID 150 (L): CA 55.824 55.824 56.218 -0.394 RESID 150 (L): CB 41.533 41.533 41.717 -0.184 RESID 150 (L): H 7.917 7.917 7.576 0.341 RESID 151 (K): N 120.096 120.096 117.148 2.948 RESID 151 (K): HA 4.181 4.181 4.074 0.107 RESID 151 (K): C 177.029 177.029 176.607 0.422 RESID 151 (K): CA 57.490 57.490 56.195 1.295 RESID 151 (K): CB 32.921 32.921 33.708 -0.787 RESID 151 (K): H 7.466 7.466 7.709 -0.243 RESID 152 (E): N 120.188 120.188 119.166 1.022 RESID 152 (E): HA 4.264 4.264 3.813 0.451 RESID 152 (E): C 177.259 177.259 177.756 -0.497 RESID 152 (E): CA 57.070 57.070 58.618 -1.548 RESID 152 (E): CB 30.385 30.385 27.319 3.066 RESID 152 (E): H 7.820 7.820 8.430 -0.610 RESID 153 (G): N 109.046 109.046 108.557 0.489 RESID 153 (G): C 174.204 174.204 174.595 -0.391 RESID 153 (G): CA 45.327 45.327 44.925 0.402 RESID 153 (G): H 8.278 8.278 8.606 -0.328 RESID 158 (H): HA 4.606 4.606 4.211 0.395 RESID 158 (H): C 174.423 174.423 174.216 0.207 RESID 158 (H): CA 56.235 56.235 57.405 -1.170 RESID 158 (H): CB 31.028 31.028 28.038 2.990 N HA C CA CB H RESID 4 (G): ----- ----- 0.199 1.411 ----- ----- RESID 5 (Y): -7.304 0.361 1.779 0.973 0.666 0.114 RESID 6 (I): -3.483 0.268 0.632 0.151 -0.462 0.544 RESID 7 (V): -5.748 0.052 -1.474 -1.947 0.836 -0.521 RESID 8 (R): -6.865 -0.118 0.338 0.198 0.964 -0.307 RESID 9 (I): -2.411 -0.422 0.128 -0.422 -0.346 -0.309 RESID 10 (G): -0.805 ----- 0.393 -0.015 ----- -0.088 RESID 11 (E): -2.098 -0.083 0.931 0.393 0.596 0.049 RESID 12 (M): -2.772 -0.017 0.810 -1.329 -2.583 0.046 RESID 13 (A): 3.029 -0.255 0.584 0.739 -0.527 0.019 RESID 14 (P): ----- -0.181 0.400 1.040 0.665 ----- RESID 15 (D): 2.077 0.181 0.520 -0.707 -0.961 -0.018 RESID 16 (F): 0.255 0.044 -0.395 -0.071 0.046 0.012 RESID 17 (T): -0.836 -0.115 -0.937 0.137 1.264 0.068 RESID 18 (I): 0.969 0.393 -1.637 0.070 2.244 0.430 RESID 19 (T): 1.211 -0.036 -0.303 -0.243 0.074 0.527 RESID 20 (L): -2.092 0.318 1.458 -0.189 -0.781 0.150 RESID 21 (T): -3.741 -0.195 -0.227 -0.544 -0.063 -0.025 RESID 22 (D): -0.482 -0.002 1.022 -0.787 -0.687 -0.331 RESID 23 (G): 0.774 ----- 0.652 0.300 ----- 0.469 RESID 24 (K): -0.377 0.032 -0.970 0.941 0.720 -0.403 RESID 25 (Q): -4.079 0.510 0.548 -0.594 2.700 -0.239 RESID 26 (V): 2.945 -0.183 -0.012 1.471 0.960 0.107 RESID 27 (T): 5.113 0.292 0.680 0.067 -0.499 0.337 RESID 28 (L): 7.162 -0.188 1.872 1.887 -2.287 -0.198 RESID 29 (S): 0.475 -0.196 1.054 -0.006 -1.211 1.505 RESID 30 (S): 1.033 0.129 -0.070 -0.047 -0.029 0.065 RESID 31 (L): 2.063 -0.239 0.177 0.173 -1.342 0.411 RESID 32 (R): -2.303 0.220 0.903 1.066 1.111 -0.421 RESID 33 (G): 1.320 ----- 0.202 -0.257 ----- 0.945 RESID 34 (K): 0.275 -0.078 -1.179 0.757 -0.892 0.532 RESID 35 (V): 5.136 -0.258 0.288 1.350 1.750 0.575 RESID 36 (V): -1.174 0.316 0.132 -0.345 2.680 -0.385 RESID 37 (M): -2.223 0.425 -0.144 -0.859 1.254 -0.169 RESID 38 (L): -2.961 -0.120 1.014 -1.007 -2.290 0.012 RESID 39 (Q): 3.625 0.134 1.398 0.870 -2.976 0.237 RESID 40 (F): 2.618 -0.256 -0.216 1.637 0.377 0.193 RESID 41 (T): -0.461 0.636 -1.449 -0.894 -0.864 -0.392 RESID 42 (A): -0.747 -0.671 0.608 2.442 -0.691 -0.960 RESID 43 (S): -0.269 -1.345 -0.440 -0.874 -0.026 1.061 RESID 44 (W): -0.385 -0.574 0.830 -0.990 0.333 -0.544 RESID 45 (C): 2.210 0.120 -0.087 -1.776 0.809 -0.508 RESID 46 (G): ----- ----- ----- 0.275 ----- ----- RESID 47 (V): ----- -0.008 ----- 1.419 0.331 ----- RESID 48 (C): ----- -0.335 2.579 4.712 2.184 ----- RESID 49 (R): -3.523 -0.247 0.887 1.648 0.725 0.061 RESID 50 (K): -0.577 0.020 0.336 -0.240 0.314 -0.162 RESID 51 (E): -3.211 -0.160 0.213 -1.727 0.223 0.529 RESID 52 (M): 1.298 -0.562 -2.185 2.497 3.203 -0.550 RESID 53 (P): ----- 0.011 -0.409 -0.416 0.148 ----- RESID 54 (F): -1.555 0.169 0.120 -1.599 0.011 -0.543 RESID 55 (I): 1.817 -0.180 0.956 0.450 -0.361 -1.098 RESID 56 (E): 0.280 0.320 -1.384 -0.495 0.282 0.165 RESID 57 (K): -3.687 0.122 -1.338 0.295 1.257 -0.527 RESID 58 (D): -1.186 0.093 -1.064 0.335 -0.353 0.281 RESID 59 (I): -3.151 0.013 -0.410 0.627 0.909 -0.356 RESID 60 (W): -1.505 0.445 -0.780 -0.281 0.437 0.209 RESID 61 (L): -3.576 -0.222 1.363 0.102 -0.303 0.819 RESID 62 (K): -2.447 -0.077 1.291 -0.980 -0.553 -1.267 RESID 63 (H): 0.045 0.388 1.963 0.754 1.375 -0.335 RESID 64 (K): -0.741 -0.101 0.792 0.101 -2.436 0.324 RESID 65 (D): 1.679 0.267 -1.843 -0.904 -0.510 -0.069 RESID 66 (N): 5.048 0.244 1.476 -1.546 0.732 0.061 RESID 67 (A): 6.963 -0.149 1.991 0.926 -1.978 0.480 RESID 68 (D): -1.305 -0.198 -0.697 0.108 -1.889 0.704 RESID 69 (F): -2.985 0.717 1.032 -0.372 1.093 0.209 RESID 70 (A): 0.534 -0.557 -2.668 1.538 0.492 -0.316 RESID 71 (L): -1.694 -0.232 -0.324 -0.928 1.252 -1.394 RESID 72 (I): -0.991 -0.391 0.583 0.599 0.303 -0.722 RESID 73 (G): -0.075 ----- -0.363 0.118 ----- 0.581 RESID 74 (I): 1.276 -1.071 0.033 3.383 -1.108 0.197 RESID 75 (D): 0.818 0.127 -1.404 -1.704 -1.788 -0.130 RESID 76 (R): 3.819 0.280 -1.729 0.096 1.908 0.076 RESID 77 (D): 14.484 -0.672 -2.312 1.526 -1.507 -0.412 RESID 78 (E): -7.519 0.631 -0.650 -0.890 3.770 -0.781 RESID 79 (P): ----- -0.015 -0.339 -0.175 0.401 ----- RESID 80 (L): 0.690 0.051 -1.002 -0.195 0.945 0.510 RESID 81 (E): -1.719 0.032 0.926 1.280 -0.092 0.477 RESID 82 (K): -1.117 -0.057 0.080 -0.517 0.179 -0.123 RESID 83 (V): 1.516 -0.186 0.146 0.705 0.482 -0.316 RESID 84 (L): -1.033 0.063 1.567 -0.176 1.971 -0.038 RESID 85 (A): -1.404 0.197 0.646 -0.115 -0.281 -0.077 RESID 86 (F): 3.001 0.832 1.967 -4.575 0.150 -0.367 RESID 87 (A): 1.026 -0.419 0.828 0.529 -0.744 -0.032 RESID 88 (K): -0.762 0.068 1.567 0.302 0.086 -0.566 RESID 89 (S): 1.016 -0.247 2.214 1.520 -0.446 0.826 RESID 90 (T): -1.785 -0.146 1.345 1.602 0.194 0.316 RESID 91 (G): -0.286 ----- 0.715 0.521 ----- 0.022 RESID 92 (V): -8.942 0.586 2.644 -1.920 0.484 -0.405 RESID 93 (T): -5.023 0.120 0.650 -0.602 -0.127 1.554 RESID 94 (Y): -0.323 -0.380 -2.203 -0.992 -1.682 -0.618 RESID 95 (P): ----- -0.200 -0.417 0.859 0.700 ----- RESID 96 (L): -1.184 0.020 -0.541 -0.820 0.632 -0.138 RESID 97 (G): -1.966 ----- -1.277 0.377 ----- -0.006 RESID 98 (L): -0.255 0.083 1.282 1.821 0.933 -0.412 RESID 99 (D): -3.289 0.259 0.796 0.593 -0.548 0.103 RESID 100 (P): ----- -0.097 2.202 0.663 0.649 ----- RESID 101 (G): 2.605 ----- -0.488 1.469 ----- 0.760 RESID 102 (A): -3.782 0.228 -1.139 -0.108 1.008 0.360 RESID 103 (D): -0.199 -0.066 1.187 0.813 -0.061 -1.574 RESID 104 (I): 6.308 -0.080 1.848 1.835 -1.308 3.084 RESID 105 (F): 4.160 0.009 1.549 1.528 -0.816 0.288 RESID 106 (A): -4.059 0.329 0.756 -0.897 0.436 0.924 RESID 107 (K): 0.446 0.142 -1.400 0.002 0.777 0.396 RESID 108 (Y): 0.803 -0.177 1.209 0.690 0.686 0.319 RESID 109 (A): 6.310 0.261 -0.043 -1.301 1.775 1.065 RESID 110 (L): -2.039 -0.214 0.684 -0.223 0.075 -0.672 RESID 111 (R): -3.187 -0.187 -0.387 0.893 0.453 -0.220 RESID 112 (D): -4.029 0.092 0.503 -1.379 0.873 -0.361 RESID 113 (A): 0.884 -0.139 1.236 -0.316 1.083 0.226 RESID 114 (G): ----- ----- ----- 0.896 ----- ----- RESID 115 (I): 2.260 -0.505 ----- -0.106 -1.750 -0.026 RESID 116 (T): -9.289 -0.142 ----- -0.066 1.399 -1.601 RESID 117 (R): 8.257 -0.135 -0.981 1.491 -2.049 0.316 RESID 118 (N): -3.217 0.796 -0.325 -1.423 0.706 -1.378 RESID 119 (V): -4.617 -0.047 -0.245 -0.345 2.131 -0.019 RESID 120 (L): -2.437 0.584 -0.056 -0.138 2.112 0.571 RESID 121 (I): 3.884 -0.151 -1.036 0.277 2.344 0.509 RESID 122 (D): -1.247 -0.283 0.563 -0.716 0.089 0.053 RESID 123 (R): -3.692 -0.005 0.747 -0.690 0.891 -0.830 RESID 124 (E): -1.891 0.101 -0.937 -1.496 1.028 -0.153 RESID 125 (G): -0.029 ----- 0.493 0.279 ----- -0.040 RESID 126 (K): 1.944 -0.274 0.986 0.496 -1.576 -0.030 RESID 127 (I): 0.292 -0.620 0.942 1.718 -0.196 -0.272 RESID 128 (V): -0.248 0.363 0.667 -0.610 1.162 0.525 RESID 129 (K): 1.168 -0.211 -1.235 2.694 1.540 0.307 RESID 130 (L): -0.111 0.006 0.062 -0.526 1.096 -0.262 RESID 131 (T): -7.938 0.204 1.955 0.353 -0.512 0.443 RESID 132 (R): ----- 0.574 ----- 0.391 3.176 ----- RESID 133 (L): -0.892 0.280 ----- 0.875 0.018 -0.242 RESID 134 (Y): 3.477 0.537 ----- -1.169 1.199 -0.608 RESID 135 (N): ----- -0.310 ----- 0.207 -0.032 ----- RESID 136 (E): ----- 0.288 0.656 0.505 0.266 ----- RESID 137 (E): 2.697 0.139 0.192 0.064 0.369 -0.487 RESID 138 (E): 2.178 0.094 1.041 0.335 0.533 0.817 RESID 139 (F): 1.328 0.023 0.685 1.227 0.505 0.234 RESID 140 (A): -1.558 0.175 1.793 -0.286 -0.209 -0.434 RESID 141 (S): -1.252 0.089 0.281 -1.169 -0.108 -0.138 RESID 142 (L): 4.455 0.032 -1.503 0.696 0.009 -0.311 RESID 143 (V): 0.450 -0.250 0.543 -0.556 1.113 -0.113 RESID 144 (Q): 0.038 0.148 0.194 0.386 4.449 0.158 RESID 145 (Q): -0.105 -0.008 0.235 0.289 -1.067 0.097 RESID 146 (I): -0.528 -0.266 -0.878 2.765 1.764 -0.558 RESID 147 (N): -1.847 0.075 1.107 0.436 0.147 -0.244 RESID 148 (E): -1.411 -0.166 1.418 1.035 0.394 0.648 RESID 149 (M): 1.167 -0.067 1.463 1.743 3.176 0.246 RESID 150 (L): 2.439 0.033 0.019 -0.394 -0.184 0.341 RESID 151 (K): 2.948 0.107 0.422 1.295 -0.787 -0.243 RESID 152 (E): 1.022 0.451 -0.497 -1.548 3.066 -0.610 RESID 153 (G): 0.489 ----- -0.391 0.402 ----- -0.328 RESID 158 (H): ----- 0.395 0.207 -1.170 2.990 ----- DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 137 Average Difference: 0.237 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 164 Average Difference: -0.007 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 142 Average Difference: -0.239 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 152 Average Difference: -0.195 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 140 Average Difference: -0.316 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 137 Average Difference: -0.002 +/- 0.602 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 3.961 -0.031 RESID 3 (L): CA 58.669 58.669 57.307 1.362 RESID 3 (L): CB 42.010 42.010 41.257 0.753 RESID 4 (G): C 173.604 173.604 173.661 -0.057 RESID 4 (G): CA 46.072 46.072 44.892 1.180 RESID 5 (Y): N 116.195 116.195 119.940 -3.745 RESID 5 (Y): HA 4.769 4.769 4.375 0.394 RESID 5 (Y): C 177.898 177.898 176.859 1.039 RESID 5 (Y): CA 60.102 60.102 58.402 1.700 RESID 5 (Y): CB 39.615 39.615 38.796 0.819 RESID 5 (Y): H 7.849 7.849 7.828 0.021 RESID 6 (I): N 115.338 115.338 121.562 -6.224 RESID 6 (I): HA 4.514 4.514 4.444 0.070 RESID 6 (I): C 175.977 175.977 175.541 0.436 RESID 6 (I): CA 61.623 61.623 61.700 -0.077 RESID 6 (I): CB 38.270 38.270 39.239 -0.969 RESID 6 (I): H 8.687 8.687 8.561 0.126 RESID 7 (V): N 113.122 113.122 120.851 -7.729 RESID 7 (V): HA 4.730 4.730 4.308 0.422 RESID 7 (V): C 174.331 174.331 174.903 -0.572 RESID 7 (V): CA 58.867 58.867 60.416 -1.549 RESID 7 (V): CB 34.475 34.475 35.052 -0.577 RESID 7 (V): H 6.845 6.845 7.427 -0.582 RESID 8 (R): N 117.597 117.597 124.279 -6.682 RESID 8 (R): HA 4.539 4.539 4.706 -0.167 RESID 8 (R): C 175.618 175.618 175.413 0.205 RESID 8 (R): CA 53.717 53.717 53.590 0.127 RESID 8 (R): CB 34.126 34.126 32.972 1.154 RESID 8 (R): H 7.978 7.978 8.759 -0.781 RESID 9 (I): N 118.377 118.377 120.474 -2.097 RESID 9 (I): HA 3.465 3.465 3.911 -0.446 RESID 9 (I): C 177.771 177.771 177.481 0.290 RESID 9 (I): CA 62.350 62.350 62.715 -0.365 RESID 9 (I): CB 37.049 37.049 37.632 -0.583 RESID 9 (I): H 8.085 8.085 8.392 -0.306 RESID 10 (G): N 115.204 115.204 114.946 0.258 RESID 10 (G): C 174.235 174.235 174.416 -0.181 RESID 10 (G): CA 44.763 44.763 44.714 0.049 RESID 10 (G): H 9.149 9.149 9.057 0.092 RESID 11 (E): N 119.157 119.157 121.421 -2.264 RESID 11 (E): HA 4.392 4.392 4.389 0.003 RESID 11 (E): C 176.729 176.729 176.239 0.490 RESID 11 (E): CA 55.108 55.108 56.103 -0.995 RESID 11 (E): CB 31.473 31.473 30.271 1.202 RESID 11 (E): H 7.631 7.631 7.712 -0.081 RESID 12 (M): N 119.646 119.646 120.900 -1.254 RESID 12 (M): HA 4.593 4.593 4.563 0.030 RESID 12 (M): C 177.162 177.162 176.759 0.403 RESID 12 (M): CA 54.475 54.475 53.532 0.943 RESID 12 (M): CB 30.749 30.749 31.125 -0.376 RESID 12 (M): H 8.566 8.566 8.473 0.093 RESID 13 (A): N 129.735 129.735 129.301 0.434 RESID 13 (A): HA 4.293 4.293 4.415 -0.122 RESID 13 (A): C 175.992 175.992 176.754 -0.762 RESID 13 (A): CA 50.676 50.676 51.168 -0.492 RESID 13 (A): CB 18.125 18.125 18.438 -0.313 RESID 13 (A): H 8.626 8.626 8.895 -0.269 RESID 14 (P): HA 4.253 4.253 4.455 -0.202 RESID 14 (P): C 176.066 176.066 176.165 -0.099 RESID 14 (P): CA 63.478 63.478 62.036 1.442 RESID 14 (P): CB 32.987 32.987 32.471 0.515 RESID 15 (D): N 123.075 123.075 118.875 4.200 RESID 15 (D): HA 4.700 4.700 4.499 0.201 RESID 15 (D): C 176.067 176.067 175.286 0.781 RESID 15 (D): CA 53.628 53.628 54.289 -0.661 RESID 15 (D): CB 41.613 41.613 42.027 -0.414 RESID 15 (D): H 8.373 8.373 8.283 0.090 RESID 16 (F): N 114.256 114.256 111.919 2.337 RESID 16 (F): HA 4.869 4.869 4.817 0.052 RESID 16 (F): C 173.028 173.028 173.189 -0.161 RESID 16 (F): CA 56.721 56.721 57.823 -1.102 RESID 16 (F): CB 40.560 40.560 39.956 0.604 RESID 16 (F): H 7.950 7.950 8.203 -0.253 RESID 17 (T): N 116.459 116.459 119.124 -2.665 RESID 17 (T): HA 5.244 5.244 5.345 -0.101 RESID 17 (T): C 172.722 172.722 173.737 -1.015 RESID 17 (T): CA 62.061 62.061 61.751 0.310 RESID 17 (T): CB 70.882 70.882 69.500 1.382 RESID 17 (T): H 8.596 8.596 8.543 0.053 RESID 18 (I): N 128.165 128.165 126.901 1.264 RESID 18 (I): HA 4.995 4.995 4.555 0.440 RESID 18 (I): C 172.309 172.309 174.222 -1.913 RESID 18 (I): CA 59.123 59.123 59.452 -0.329 RESID 18 (I): CB 43.984 43.984 41.516 2.468 RESID 18 (I): H 9.574 9.574 8.724 0.850 RESID 19 (T): N 124.473 124.473 123.873 0.600 RESID 19 (T): HA 4.821 4.821 5.085 -0.264 RESID 19 (T): C 174.104 174.104 174.702 -0.598 RESID 19 (T): CA 62.316 62.316 62.931 -0.615 RESID 19 (T): CB 69.287 69.287 68.942 0.345 RESID 19 (T): H 9.081 9.081 8.703 0.378 RESID 20 (L): N 125.167 125.167 126.957 -1.790 RESID 20 (L): HA 5.082 5.082 4.854 0.228 RESID 20 (L): C 181.023 181.023 179.546 1.477 RESID 20 (L): CA 54.191 54.191 54.246 -0.055 RESID 20 (L): CB 42.219 42.219 43.091 -0.872 RESID 20 (L): H 9.227 9.227 9.173 0.054 RESID 21 (T): N 109.887 109.887 113.232 -3.345 RESID 21 (T): HA 3.831 3.831 4.050 -0.219 RESID 21 (T): C 174.716 174.716 175.068 -0.352 RESID 21 (T): CA 64.992 64.992 65.527 -0.535 RESID 21 (T): CB 68.529 68.529 68.638 -0.109 RESID 21 (T): H 8.603 8.603 8.622 -0.019 RESID 22 (D): N 117.311 117.311 117.260 0.051 RESID 22 (D): HA 4.594 4.594 4.663 -0.069 RESID 22 (D): C 177.771 177.771 176.994 0.777 RESID 22 (D): CA 53.173 53.173 53.189 -0.016 RESID 22 (D): CB 40.449 40.449 40.987 -0.538 RESID 22 (D): H 7.530 7.530 7.959 -0.429 RESID 23 (G): N 108.847 108.847 109.141 -0.294 RESID 23 (G): C 174.806 174.806 174.585 0.221 RESID 23 (G): CA 45.028 45.028 45.356 -0.328 RESID 23 (G): H 8.203 8.203 7.894 0.309 RESID 24 (K): N 122.092 122.092 121.155 0.937 RESID 24 (K): HA 4.267 4.267 4.562 -0.295 RESID 24 (K): C 175.350 175.350 175.797 -0.447 RESID 24 (K): CA 57.060 57.060 55.123 1.937 RESID 24 (K): CB 33.271 33.271 33.741 -0.470 RESID 24 (K): H 7.881 7.881 7.678 0.203 RESID 25 (Q): N 119.585 119.585 118.887 0.698 RESID 25 (Q): HA 5.561 5.561 5.414 0.147 RESID 25 (Q): C 176.631 176.631 175.025 1.606 RESID 25 (Q): CA 54.572 54.572 54.352 0.219 RESID 25 (Q): CB 31.621 31.621 32.224 -0.603 RESID 25 (Q): H 8.365 8.365 8.360 0.005 RESID 26 (V): N 123.115 123.115 119.061 4.054 RESID 26 (V): HA 4.466 4.466 4.651 -0.185 RESID 26 (V): C 174.390 174.390 174.135 0.255 RESID 26 (V): CA 61.142 61.142 59.303 1.839 RESID 26 (V): CB 35.962 35.962 34.720 1.242 RESID 26 (V): H 9.069 9.069 8.915 0.154 RESID 27 (T): N 122.509 122.509 118.430 4.079 RESID 27 (T): HA 5.437 5.437 5.137 0.300 RESID 27 (T): C 176.330 176.330 175.572 0.758 RESID 27 (T): CA 60.068 60.068 60.523 -0.455 RESID 27 (T): CB 70.655 70.655 71.272 -0.617 RESID 27 (T): H 8.256 8.256 8.098 0.158 RESID 28 (L): N 131.816 131.816 125.465 6.351 RESID 28 (L): HA 3.607 3.607 3.805 -0.198 RESID 28 (L): C 180.093 180.093 177.949 2.144 RESID 28 (L): CA 59.264 59.264 57.389 1.875 RESID 28 (L): CB 39.396 39.396 41.679 -2.283 RESID 28 (L): H 8.311 8.311 8.060 0.251 RESID 29 (S): N 114.727 114.727 114.193 0.534 RESID 29 (S): HA 4.003 4.003 4.071 -0.068 RESID 29 (S): C 177.762 177.762 176.439 1.323 RESID 29 (S): CA 60.896 60.896 61.394 -0.498 RESID 29 (S): CB 61.091 61.091 62.608 -1.517 RESID 29 (S): H 9.491 9.491 8.582 0.909 RESID 30 (S): N 119.100 119.100 118.118 0.982 RESID 30 (S): HA 4.476 4.476 4.306 0.170 RESID 30 (S): C 175.104 175.104 175.541 -0.437 RESID 30 (S): CA 60.661 60.661 61.356 -0.695 RESID 30 (S): CB 63.174 63.174 63.381 -0.207 RESID 30 (S): H 7.878 7.878 7.693 0.185 RESID 31 (L): N 121.415 121.415 120.087 1.328 RESID 31 (L): HA 4.258 4.258 4.302 -0.044 RESID 31 (L): C 175.710 175.710 176.513 -0.803 RESID 31 (L): CA 53.804 53.804 54.424 -0.620 RESID 31 (L): CB 41.285 41.285 41.577 -0.292 RESID 31 (L): H 8.026 8.026 7.044 0.982 RESID 32 (R): N 119.061 119.061 119.012 0.049 RESID 32 (R): HA 4.411 4.411 4.012 0.399 RESID 32 (R): C 177.585 177.585 177.656 -0.071 RESID 32 (R): CA 57.590 57.590 57.172 0.418 RESID 32 (R): CB 29.497 29.497 29.972 -0.475 RESID 32 (R): H 6.788 6.788 7.137 -0.349 RESID 33 (G): N 114.033 114.033 110.496 3.537 RESID 33 (G): C 173.456 173.456 173.444 0.012 RESID 33 (G): CA 44.684 44.684 45.623 -0.939 RESID 33 (G): H 9.120 9.120 8.852 0.268 RESID 34 (K): N 120.270 120.270 120.141 0.129 RESID 34 (K): HA 4.606 4.606 5.400 -0.794 RESID 34 (K): C 175.350 175.350 177.483 -2.133 RESID 34 (K): CA 54.786 54.786 54.095 0.691 RESID 34 (K): CB 34.125 34.125 35.892 -1.767 RESID 34 (K): H 8.146 8.146 7.448 0.698 RESID 35 (V): N 122.059 122.059 119.117 2.942 RESID 35 (V): HA 4.020 4.020 4.128 -0.108 RESID 35 (V): C 174.699 174.699 174.313 0.386 RESID 35 (V): CA 63.108 63.108 62.274 0.834 RESID 35 (V): CB 33.022 33.022 32.067 0.955 RESID 35 (V): H 8.757 8.757 9.092 -0.335 RESID 36 (V): N 125.815 125.815 126.068 -0.253 RESID 36 (V): HA 4.856 4.856 4.877 -0.021 RESID 36 (V): C 174.622 174.622 174.460 0.162 RESID 36 (V): CA 60.078 60.078 60.295 -0.217 RESID 36 (V): CB 35.605 35.605 33.951 1.654 RESID 36 (V): H 8.485 8.485 8.222 0.263 RESID 37 (M): N 126.478 126.478 128.113 -1.635 RESID 37 (M): HA 5.383 5.383 4.788 0.595 RESID 37 (M): C 173.473 173.473 173.550 -0.077 RESID 37 (M): CA 53.661 53.661 54.124 -0.463 RESID 37 (M): CB 35.948 35.948 35.063 0.885 RESID 37 (M): H 8.694 8.694 9.064 -0.370 RESID 38 (L): N 124.275 124.275 127.716 -3.441 RESID 38 (L): HA 5.100 5.100 4.613 0.487 RESID 38 (L): C 175.828 175.828 174.928 0.900 RESID 38 (L): CA 52.144 52.144 52.734 -0.590 RESID 38 (L): CB 42.898 42.898 40.720 2.178 RESID 38 (L): H 9.181 9.181 9.155 0.026 RESID 39 (Q): N 124.390 124.390 124.379 0.011 RESID 39 (Q): HA 5.369 5.369 4.776 0.593 RESID 39 (Q): C 175.696 175.696 174.387 1.309 RESID 39 (Q): CA 54.025 54.025 54.092 -0.066 RESID 39 (Q): CB 28.735 28.735 30.931 -2.196 RESID 39 (Q): H 8.325 8.325 7.849 0.476 RESID 40 (F): N 128.800 128.800 128.206 0.594 RESID 40 (F): HA 5.182 5.182 5.681 -0.499 RESID 40 (F): C 175.432 175.432 175.670 -0.238 RESID 40 (F): CA 59.370 59.370 57.548 1.822 RESID 40 (F): CB 39.256 39.256 39.741 -0.485 RESID 40 (F): H 8.899 8.899 8.973 -0.074 RESID 41 (T): N 117.616 117.616 116.284 1.332 RESID 41 (T): HA 5.274 5.274 4.709 0.565 RESID 41 (T): C 170.795 170.795 172.105 -1.310 RESID 41 (T): CA 59.448 59.448 59.334 0.114 RESID 41 (T): CB 70.892 70.892 71.549 -0.658 RESID 41 (T): H 8.589 8.589 8.848 -0.259 RESID 42 (A): N 122.005 122.005 121.224 0.781 RESID 42 (A): HA 4.162 4.162 4.877 -0.715 RESID 42 (A): C 177.618 177.618 176.097 1.521 RESID 42 (A): CA 52.454 52.454 50.948 1.506 RESID 42 (A): CB 20.704 20.704 20.666 0.038 RESID 42 (A): H 7.201 7.201 7.696 -0.495 RESID 43 (S): N 117.426 117.426 116.386 1.040 RESID 43 (S): HA 1.542 1.542 2.918 -1.376 RESID 43 (S): C 174.845 174.845 175.266 -0.421 RESID 43 (S): CA 60.202 60.202 60.762 -0.560 RESID 43 (S): CB 63.040 63.040 63.396 -0.356 RESID 43 (S): H 9.472 9.472 8.553 0.919 RESID 44 (W): N 116.512 116.512 115.267 1.245 RESID 44 (W): HA 4.495 4.495 4.761 -0.266 RESID 44 (W): C 176.297 176.297 175.601 0.696 RESID 44 (W): CA 53.405 53.405 54.660 -1.255 RESID 44 (W): CB 29.450 29.450 28.182 1.268 RESID 44 (W): H 6.345 6.345 7.206 -0.861 RESID 45 (C): N 125.015 125.015 120.826 4.189 RESID 45 (C): HA 4.501 4.501 4.540 -0.039 RESID 45 (C): C 176.409 176.409 175.671 0.738 RESID 45 (C): CA 58.904 58.904 58.055 0.849 RESID 45 (C): CB 28.203 28.203 29.445 -1.242 RESID 45 (C): H 6.982 6.982 7.113 -0.131 RESID 46 (G): CA 47.225 47.225 46.643 0.582 RESID 47 (V): HA 3.804 3.804 3.906 -0.102 RESID 47 (V): CA 66.661 66.661 64.797 1.864 RESID 47 (V): CB 31.506 31.506 31.619 -0.112 RESID 48 (C): HA 3.875 3.875 4.274 -0.399 RESID 48 (C): C 177.961 177.961 176.112 1.849 RESID 48 (C): CA 65.053 65.053 62.164 2.889 RESID 48 (C): CB 28.741 28.741 26.532 2.209 RESID 49 (R): N 115.039 115.039 117.397 -2.358 RESID 49 (R): HA 3.898 3.898 4.148 -0.250 RESID 49 (R): C 177.871 177.871 177.104 0.767 RESID 49 (R): CA 59.837 59.837 58.054 1.783 RESID 49 (R): CB 30.585 30.585 29.580 1.005 RESID 49 (R): H 7.658 7.658 7.617 0.041 RESID 50 (K): N 117.909 117.909 118.217 -0.308 RESID 50 (K): HA 4.098 4.098 4.334 -0.236 RESID 50 (K): C 177.723 177.723 177.403 0.320 RESID 50 (K): CA 58.198 58.198 57.517 0.681 RESID 50 (K): CB 32.803 32.803 33.082 -0.279 RESID 50 (K): H 7.385 7.385 7.728 -0.343 RESID 51 (E): N 117.196 117.196 120.577 -3.381 RESID 51 (E): HA 3.453 3.453 3.530 -0.077 RESID 51 (E): C 179.194 179.194 178.999 0.195 RESID 51 (E): CA 57.754 57.754 59.462 -1.708 RESID 51 (E): CB 29.825 29.825 29.667 0.158 RESID 51 (E): H 7.764 7.764 7.641 0.123 RESID 52 (M): N 118.785 118.785 117.648 1.137 RESID 52 (M): HA 3.979 3.979 4.645 -0.666 RESID 52 (M): C 174.346 174.346 175.871 -1.525 RESID 52 (M): CA 62.384 62.384 61.232 1.152 RESID 52 (M): CB 32.805 32.805 30.395 2.410 RESID 52 (M): H 8.100 8.100 8.427 -0.327 RESID 53 (P): HA 4.299 4.299 4.378 -0.079 RESID 53 (P): C 179.242 179.242 179.619 -0.377 RESID 53 (P): CA 65.708 65.708 66.070 -0.362 RESID 53 (P): CB 31.570 31.570 31.192 0.378 RESID 54 (F): N 116.067 116.067 116.894 -0.827 RESID 54 (F): HA 4.372 4.372 4.154 0.218 RESID 54 (F): C 178.283 178.283 177.931 0.352 RESID 54 (F): CA 61.249 61.249 62.189 -0.940 RESID 54 (F): CB 38.366 38.366 38.449 -0.083 RESID 54 (F): H 7.251 7.251 7.642 -0.391 RESID 55 (I): N 122.051 122.051 120.663 1.388 RESID 55 (I): HA 3.746 3.746 3.995 -0.249 RESID 55 (I): C 179.005 179.005 178.352 0.653 RESID 55 (I): CA 66.678 66.678 64.830 1.848 RESID 55 (I): CB 37.449 37.449 36.761 0.688 RESID 55 (I): H 7.935 7.935 8.559 -0.624 RESID 56 (E): N 120.941 120.941 119.278 1.663 RESID 56 (E): HA 4.578 4.578 4.374 0.204 RESID 56 (E): C 177.034 177.034 179.088 -2.054 RESID 56 (E): CA 59.607 59.607 59.726 -0.119 RESID 56 (E): CB 29.640 29.640 28.839 0.801 RESID 56 (E): H 8.657 8.657 8.612 0.045 RESID 57 (K): N 114.712 114.712 119.117 -4.405 RESID 57 (K): HA 4.165 4.165 4.076 0.089 RESID 57 (K): C 177.831 177.831 178.008 -0.177 RESID 57 (K): CA 59.905 59.905 59.712 0.192 RESID 57 (K): CB 33.873 33.873 32.424 1.449 RESID 57 (K): H 7.719 7.719 7.781 -0.062 RESID 58 (D): N 114.953 114.953 118.056 -3.103 RESID 58 (D): HA 4.843 4.843 4.722 0.121 RESID 58 (D): C 176.515 176.515 178.103 -1.588 RESID 58 (D): CA 56.125 56.125 55.934 0.192 RESID 58 (D): CB 42.087 42.087 42.561 -0.474 RESID 58 (D): H 8.783 8.783 8.191 0.592 RESID 59 (I): N 115.807 115.807 121.036 -5.229 RESID 59 (I): HA 4.268 4.268 3.825 0.443 RESID 59 (I): C 176.369 176.369 178.127 -1.758 RESID 59 (I): CA 63.757 63.757 64.443 -0.686 RESID 59 (I): CB 40.396 40.396 37.565 2.831 RESID 59 (I): H 7.455 7.455 8.054 -0.599 RESID 60 (W): N 120.937 120.937 121.207 -0.270 RESID 60 (W): HA 4.727 4.727 4.405 0.322 RESID 60 (W): C 177.428 177.428 178.063 -0.635 RESID 60 (W): CA 60.644 60.644 60.058 0.586 RESID 60 (W): CB 30.907 30.907 30.506 0.401 RESID 60 (W): H 9.012 9.012 8.222 0.790 RESID 61 (L): N 113.624 113.624 119.630 -6.006 RESID 61 (L): HA 3.572 3.572 3.726 -0.154 RESID 61 (L): C 179.473 179.473 178.591 0.882 RESID 61 (L): CA 57.569 57.569 57.737 -0.168 RESID 61 (L): CB 41.040 41.040 41.118 -0.078 RESID 61 (L): H 9.210 9.210 8.221 0.989 RESID 62 (K): N 112.991 112.991 114.280 -1.289 RESID 62 (K): HA 3.889 3.889 3.909 -0.020 RESID 62 (K): C 178.111 178.111 177.300 0.811 RESID 62 (K): CA 56.667 56.667 57.383 -0.716 RESID 62 (K): CB 31.651 31.651 32.204 -0.553 RESID 62 (K): H 6.216 6.216 7.866 -1.650 RESID 63 (H): N 114.656 114.656 114.691 -0.035 RESID 63 (H): HA 4.943 4.943 4.504 0.439 RESID 63 (H): C 177.057 177.057 175.413 1.644 RESID 63 (H): CA 56.133 56.133 56.130 0.003 RESID 63 (H): CB 33.235 33.235 32.187 1.048 RESID 63 (H): H 7.067 7.067 7.354 -0.287 RESID 64 (K): N 119.155 119.155 118.167 0.988 RESID 64 (K): HA 3.513 3.513 2.129 1.384 RESID 64 (K): C 177.074 177.074 176.697 0.377 RESID 64 (K): CA 59.166 59.166 58.888 0.278 RESID 64 (K): CB 28.740 28.740 30.329 -1.589 RESID 64 (K): H 8.114 8.114 8.069 0.045 RESID 65 (D): N 117.882 117.882 119.370 -1.488 RESID 65 (D): HA 4.714 4.714 4.566 0.148 RESID 65 (D): C 175.195 175.195 177.377 -2.182 RESID 65 (D): CA 54.204 54.204 55.521 -1.317 RESID 65 (D): CB 40.564 40.564 42.786 -2.222 RESID 65 (D): H 7.963 7.963 7.922 0.041 RESID 66 (N): N 122.091 122.091 116.638 5.453 RESID 66 (N): HA 4.659 4.659 4.311 0.348 RESID 66 (N): C 176.046 176.046 175.409 0.637 RESID 66 (N): CA 52.799 52.799 54.790 -1.991 RESID 66 (N): CB 39.054 39.054 37.732 1.322 RESID 66 (N): H 8.184 8.184 8.515 -0.331 RESID 67 (A): N 128.893 128.893 117.031 11.862 RESID 67 (A): HA 4.295 4.295 3.923 0.372 RESID 67 (A): C 177.886 177.886 176.002 1.884 RESID 67 (A): CA 54.049 54.049 54.041 0.008 RESID 67 (A): CB 18.549 18.549 17.863 0.686 RESID 67 (A): H 8.806 8.806 8.327 0.479 RESID 68 (D): N 116.612 116.612 116.169 0.443 RESID 68 (D): HA 4.823 4.823 4.809 0.014 RESID 68 (D): C 173.310 173.310 174.234 -0.924 RESID 68 (D): CA 54.202 54.202 53.983 0.219 RESID 68 (D): CB 40.892 40.892 43.078 -2.186 RESID 68 (D): H 8.759 8.759 7.835 0.924 RESID 69 (F): N 119.640 119.640 122.817 -3.177 RESID 69 (F): HA 5.741 5.741 4.982 0.759 RESID 69 (F): C 173.860 173.860 172.896 0.964 RESID 69 (F): CA 56.192 56.192 56.511 -0.319 RESID 69 (F): CB 43.496 43.496 41.638 1.858 RESID 69 (F): H 7.912 7.912 7.967 -0.055 RESID 70 (A): N 130.226 130.226 131.843 -1.617 RESID 70 (A): HA 4.321 4.321 4.767 -0.446 RESID 70 (A): C 171.945 171.945 174.592 -2.647 RESID 70 (A): CA 51.573 51.573 50.375 1.198 RESID 70 (A): CB 23.273 23.273 21.119 2.154 RESID 70 (A): H 8.298 8.298 8.876 -0.578 RESID 71 (L): N 122.090 122.090 126.419 -4.329 RESID 71 (L): HA 5.120 5.120 4.918 0.202 RESID 71 (L): C 174.836 174.836 175.461 -0.625 RESID 71 (L): CA 53.348 53.348 53.663 -0.315 RESID 71 (L): CB 46.617 46.617 44.036 2.581 RESID 71 (L): H 7.217 7.217 8.626 -1.409 RESID 72 (I): N 123.189 123.189 124.722 -1.533 RESID 72 (I): HA 4.336 4.336 4.775 -0.439 RESID 72 (I): C 175.377 175.377 174.864 0.513 RESID 72 (I): CA 60.236 60.236 59.692 0.544 RESID 72 (I): CB 42.355 42.355 42.175 0.180 RESID 72 (I): H 8.211 8.211 8.406 -0.195 RESID 73 (G): N 114.189 114.189 114.640 -0.451 RESID 73 (G): C 172.626 172.626 173.493 -0.867 RESID 73 (G): CA 44.213 44.213 44.324 -0.111 RESID 73 (G): H 9.202 9.202 8.718 0.484 RESID 74 (I): N 126.577 126.577 127.589 -1.012 RESID 74 (I): HA 3.873 3.873 4.772 -0.899 RESID 74 (I): C 174.792 174.792 174.860 -0.068 RESID 74 (I): CA 61.660 61.660 58.416 3.244 RESID 74 (I): CB 37.394 37.394 37.553 -0.159 RESID 74 (I): H 9.279 9.279 9.005 0.274 RESID 75 (D): N 129.040 129.040 128.357 0.683 RESID 75 (D): HA 5.213 5.213 5.175 0.038 RESID 75 (D): C 175.696 175.696 177.094 -1.398 RESID 75 (D): CA 52.425 52.425 53.964 -1.539 RESID 75 (D): CB 41.673 41.673 43.492 -1.819 RESID 75 (D): H 8.592 8.592 8.730 -0.138 RESID 76 (R): N 128.762 128.762 125.138 3.624 RESID 76 (R): HA 4.346 4.346 4.009 0.337 RESID 76 (R): C 174.562 174.562 175.476 -0.914 RESID 76 (R): CA 58.885 58.885 58.614 0.271 RESID 76 (R): CB 32.732 32.732 30.909 1.823 RESID 76 (R): H 8.842 8.842 8.640 0.202 RESID 77 (D): N 128.451 128.451 111.153 17.298 RESID 77 (D): HA 4.473 4.473 4.950 -0.477 RESID 77 (D): C 173.969 173.969 176.569 -2.600 RESID 77 (D): CA 56.139 56.139 54.055 2.084 RESID 77 (D): CB 42.541 42.541 42.764 -0.223 RESID 77 (D): H 8.256 8.256 8.584 -0.328 RESID 78 (E): N 114.796 114.796 122.145 -7.349 RESID 78 (E): HA 5.060 5.060 4.673 0.387 RESID 78 (E): C 174.225 174.225 175.291 -1.066 RESID 78 (E): CA 54.220 54.220 55.034 -0.814 RESID 78 (E): CB 32.842 32.842 29.627 3.215 RESID 78 (E): H 8.010 8.010 8.833 -0.823 RESID 79 (P): HA 4.579 4.579 4.470 0.109 RESID 79 (P): C 177.508 177.508 177.854 -0.346 RESID 79 (P): CA 62.067 62.067 62.441 -0.374 RESID 79 (P): CB 33.096 33.096 32.573 0.523 RESID 80 (L): N 122.209 122.209 121.663 0.546 RESID 80 (L): HA 3.927 3.927 3.954 -0.027 RESID 80 (L): C 177.847 177.847 178.456 -0.609 RESID 80 (L): CA 59.188 59.188 59.441 -0.252 RESID 80 (L): CB 42.001 42.001 41.672 0.329 RESID 80 (L): H 8.943 8.943 8.438 0.505 RESID 81 (E): N 115.361 115.361 117.022 -1.661 RESID 81 (E): HA 3.999 3.999 3.942 0.057 RESID 81 (E): C 180.044 180.044 178.660 1.384 RESID 81 (E): CA 60.552 60.552 59.313 1.239 RESID 81 (E): CB 28.723 28.723 28.105 0.618 RESID 81 (E): H 9.534 9.534 8.962 0.572 RESID 82 (K): N 118.582 118.582 120.131 -1.549 RESID 82 (K): HA 4.183 4.183 4.073 0.110 RESID 82 (K): C 179.226 179.226 178.864 0.362 RESID 82 (K): CA 58.248 58.248 59.354 -1.106 RESID 82 (K): CB 32.912 32.912 32.100 0.812 RESID 82 (K): H 7.332 7.332 7.536 -0.204 RESID 83 (V): N 122.971 122.971 120.828 2.143 RESID 83 (V): HA 3.554 3.554 3.635 -0.081 RESID 83 (V): C 178.331 178.331 178.357 -0.026 RESID 83 (V): CA 67.063 67.063 66.410 0.653 RESID 83 (V): CB 31.497 31.497 31.549 -0.052 RESID 83 (V): H 7.743 7.743 7.817 -0.074 RESID 84 (L): N 119.209 119.209 119.849 -0.640 RESID 84 (L): HA 4.030 4.030 3.967 0.063 RESID 84 (L): C 180.647 180.647 179.123 1.524 RESID 84 (L): CA 57.975 57.975 57.692 0.283 RESID 84 (L): CB 42.010 42.010 40.249 1.761 RESID 84 (L): H 8.706 8.706 7.803 0.903 RESID 85 (A): N 120.801 120.801 122.768 -1.967 RESID 85 (A): HA 4.198 4.198 3.994 0.204 RESID 85 (A): C 180.253 180.253 179.609 0.644 RESID 85 (A): CA 54.947 54.947 55.261 -0.314 RESID 85 (A): CB 17.973 17.973 18.338 -0.365 RESID 85 (A): H 7.440 7.440 8.418 -0.978 RESID 86 (F): N 123.035 123.035 119.876 3.159 RESID 86 (F): HA 4.905 4.905 4.071 0.834 RESID 86 (F): C 179.015 179.015 177.349 1.666 RESID 86 (F): CA 56.648 56.648 61.489 -4.840 RESID 86 (F): CB 39.249 39.249 39.143 0.106 RESID 86 (F): H 8.040 8.040 8.741 -0.701 RESID 87 (A): N 123.932 123.932 122.639 1.293 RESID 87 (A): HA 3.480 3.480 3.985 -0.505 RESID 87 (A): C 179.800 179.800 179.038 0.762 RESID 87 (A): CA 55.183 55.183 54.635 0.548 RESID 87 (A): CB 17.602 17.602 18.350 -0.748 RESID 87 (A): H 8.453 8.453 8.307 0.146 RESID 88 (K): N 116.535 116.535 118.069 -1.534 RESID 88 (K): HA 4.030 4.030 3.917 0.113 RESID 88 (K): C 179.562 179.562 178.641 0.921 RESID 88 (K): CA 59.063 59.063 59.218 -0.155 RESID 88 (K): CB 32.466 32.466 32.362 0.104 RESID 88 (K): H 7.664 7.664 8.429 -0.765 RESID 89 (S): N 113.619 113.619 113.097 0.522 RESID 89 (S): HA 4.271 4.271 4.359 -0.088 RESID 89 (S): C 177.004 177.004 175.804 1.200 RESID 89 (S): CA 61.139 61.139 60.681 0.458 RESID 89 (S): CB 63.327 63.327 63.398 -0.071 RESID 89 (S): H 8.417 8.417 7.878 0.539 RESID 90 (T): N 109.601 109.601 112.331 -2.730 RESID 90 (T): HA 4.287 4.287 4.262 0.025 RESID 90 (T): C 176.074 176.074 175.565 0.509 RESID 90 (T): CA 62.926 62.926 62.358 0.568 RESID 90 (T): CB 70.563 70.563 69.746 0.817 RESID 90 (T): H 7.710 7.710 7.477 0.233 RESID 91 (G): N 110.243 110.243 109.964 0.279 RESID 91 (G): C 174.815 174.815 173.560 1.255 RESID 91 (G): CA 46.042 46.042 44.660 1.382 RESID 91 (G): H 7.609 7.609 8.005 -0.396 RESID 92 (V): N 112.099 112.099 120.331 -8.232 RESID 92 (V): HA 4.309 4.309 3.653 0.656 RESID 92 (V): C 178.372 178.372 175.641 2.731 RESID 92 (V): CA 60.696 60.696 63.624 -2.928 RESID 92 (V): CB 32.337 32.337 31.546 0.791 RESID 92 (V): H 7.046 7.046 7.165 -0.119 RESID 93 (T): N 114.289 114.289 121.401 -7.112 RESID 93 (T): HA 4.457 4.457 4.287 0.170 RESID 93 (T): C 175.115 175.115 173.395 1.720 RESID 93 (T): CA 61.280 61.280 62.376 -1.096 RESID 93 (T): CB 70.314 70.314 69.417 0.897 RESID 93 (T): H 10.844 10.844 8.291 2.553 RESID 94 (Y): N 122.050 122.050 120.429 1.621 RESID 94 (Y): HA 3.740 3.740 3.811 -0.071 RESID 94 (Y): C 171.563 171.563 172.872 -1.309 RESID 94 (Y): CA 53.080 53.080 53.068 0.012 RESID 94 (Y): CB 34.195 34.195 36.577 -2.382 RESID 94 (Y): H 6.391 6.391 6.968 -0.577 RESID 95 (P): HA 4.105 4.105 4.296 -0.191 RESID 95 (P): C 175.152 175.152 175.469 -0.317 RESID 95 (P): CA 63.799 63.799 62.647 1.152 RESID 95 (P): CB 32.919 32.919 32.489 0.430 RESID 96 (L): N 122.325 122.325 120.951 1.374 RESID 96 (L): HA 5.143 5.143 4.834 0.309 RESID 96 (L): C 176.072 176.072 175.863 0.209 RESID 96 (L): CA 52.794 52.794 54.084 -1.290 RESID 96 (L): CB 45.567 45.567 45.907 -0.340 RESID 96 (L): H 8.256 8.256 7.973 0.283 RESID 97 (G): N 107.295 107.295 106.960 0.335 RESID 97 (G): C 171.546 171.546 172.237 -0.691 RESID 97 (G): CA 44.069 44.069 43.825 0.244 RESID 97 (G): H 9.177 9.177 9.015 0.162 RESID 98 (L): N 118.550 118.550 118.694 -0.144 RESID 98 (L): HA 4.872 4.872 4.810 0.062 RESID 98 (L): C 176.132 176.132 174.493 1.639 RESID 98 (L): CA 54.460 54.460 53.768 0.692 RESID 98 (L): CB 43.567 43.567 43.565 0.002 RESID 98 (L): H 8.106 8.106 8.586 -0.480 RESID 99 (D): N 118.061 118.061 123.408 -5.347 RESID 99 (D): HA 5.403 5.403 5.075 0.328 RESID 99 (D): C 175.069 175.069 174.029 1.040 RESID 99 (D): CA 51.057 51.057 50.573 0.484 RESID 99 (D): CB 42.069 42.069 42.424 -0.355 RESID 99 (D): H 8.481 8.481 8.447 0.034 RESID 100 (P): HA 4.564 4.564 4.368 0.196 RESID 100 (P): C 179.600 179.600 177.026 2.574 RESID 100 (P): CA 64.020 64.020 63.234 0.786 RESID 100 (P): CB 31.455 31.455 31.026 0.429 RESID 101 (G): N 114.780 114.780 110.871 3.909 RESID 101 (G): C 173.600 173.600 173.993 -0.393 RESID 101 (G): CA 46.175 46.175 45.047 1.129 RESID 101 (G): H 9.045 9.045 7.986 1.059 RESID 102 (A): N 117.089 117.089 121.669 -4.580 RESID 102 (A): HA 4.376 4.376 4.123 0.253 RESID 102 (A): C 175.955 175.955 176.778 -0.823 RESID 102 (A): CA 52.693 52.693 52.786 -0.093 RESID 102 (A): CB 18.256 18.256 17.226 1.030 RESID 102 (A): H 8.257 8.257 8.121 0.136 RESID 103 (D): N 118.691 118.691 118.383 0.308 RESID 103 (D): HA 4.444 4.444 4.579 -0.135 RESID 103 (D): C 179.021 179.021 177.781 1.240 RESID 103 (D): CA 57.935 57.935 56.956 0.979 RESID 103 (D): CB 41.368 41.368 41.704 -0.336 RESID 103 (D): H 6.739 6.739 8.466 -1.727 RESID 104 (I): N 126.075 126.075 119.803 6.272 RESID 104 (I): HA 3.682 3.682 3.915 -0.233 RESID 104 (I): C 179.321 179.321 177.578 1.743 RESID 104 (I): CA 66.522 66.522 63.272 3.251 RESID 104 (I): CB 36.754 36.754 37.350 -0.596 RESID 104 (I): H 11.476 11.476 8.043 3.433 RESID 105 (F): N 124.513 124.513 119.654 4.859 RESID 105 (F): HA 3.646 3.646 3.923 -0.277 RESID 105 (F): C 177.818 177.818 176.557 1.261 RESID 105 (F): CA 62.948 62.948 61.596 1.352 RESID 105 (F): CB 38.350 38.350 39.266 -0.916 RESID 105 (F): H 9.473 9.473 9.160 0.313 RESID 106 (A): N 115.835 115.835 120.281 -4.446 RESID 106 (A): HA 4.927 4.927 4.651 0.276 RESID 106 (A): C 179.271 179.271 178.490 0.781 RESID 106 (A): CA 52.672 52.672 54.141 -1.469 RESID 106 (A): CB 19.093 19.093 18.734 0.359 RESID 106 (A): H 8.418 8.418 7.557 0.861 RESID 107 (K): N 116.823 116.823 115.733 1.090 RESID 107 (K): HA 4.145 4.145 4.117 0.028 RESID 107 (K): C 176.006 176.006 177.167 -1.161 RESID 107 (K): CA 57.980 57.980 57.810 0.170 RESID 107 (K): CB 33.041 33.041 32.185 0.856 RESID 107 (K): H 8.106 8.106 7.854 0.252 RESID 108 (Y): N 114.793 114.793 117.844 -3.051 RESID 108 (Y): HA 4.311 4.311 4.489 -0.178 RESID 108 (Y): C 176.010 176.010 174.198 1.812 RESID 108 (Y): CA 59.270 59.270 60.142 -0.872 RESID 108 (Y): CB 40.965 40.965 41.099 -0.134 RESID 108 (Y): H 7.811 7.811 7.310 0.501 RESID 109 (A): N 125.709 125.709 117.375 8.334 RESID 109 (A): HA 4.760 4.760 4.655 0.105 RESID 109 (A): C 174.711 174.711 174.969 -0.258 RESID 109 (A): CA 50.276 50.276 50.669 -0.393 RESID 109 (A): CB 21.924 21.924 21.224 0.700 RESID 109 (A): H 8.595 8.595 7.482 1.113 RESID 110 (L): N 117.834 117.834 117.970 -0.136 RESID 110 (L): HA 4.137 4.137 4.364 -0.227 RESID 110 (L): C 179.153 179.153 177.855 1.298 RESID 110 (L): CA 55.164 55.164 55.312 -0.148 RESID 110 (L): CB 42.292 42.292 42.232 0.060 RESID 110 (L): H 7.814 7.814 8.092 -0.278 RESID 111 (R): N 119.787 119.787 120.452 -0.665 RESID 111 (R): HA 3.916 3.916 4.337 -0.421 RESID 111 (R): C 176.962 176.962 175.727 1.235 RESID 111 (R): CA 60.538 60.538 57.324 3.214 RESID 111 (R): CB 30.424 30.424 28.546 1.878 RESID 111 (R): H 8.655 8.655 8.814 -0.159 RESID 112 (D): N 113.338 113.338 119.971 -6.633 RESID 112 (D): HA 4.662 4.662 4.504 0.158 RESID 112 (D): C 176.387 176.387 175.603 0.784 RESID 112 (D): CA 52.833 52.833 56.193 -3.360 RESID 112 (D): CB 40.135 40.135 41.612 -1.477 RESID 112 (D): H 8.205 8.205 9.021 -0.816 RESID 113 (A): N 122.885 122.885 121.816 1.069 RESID 113 (A): HA 4.347 4.347 3.965 0.382 RESID 113 (A): C 177.740 177.740 177.404 0.336 RESID 113 (A): CA 51.983 51.983 52.915 -0.932 RESID 113 (A): CB 20.558 20.558 17.097 3.461 RESID 113 (A): H 7.919 7.919 8.489 -0.570 RESID 114 (G): CA 45.480 45.480 44.492 0.988 RESID 115 (I): N 122.165 122.165 124.147 -1.982 RESID 115 (I): HA 4.119 4.119 4.085 0.034 RESID 115 (I): CA 60.788 60.788 62.603 -1.815 RESID 115 (I): CB 39.651 39.651 39.166 0.485 RESID 115 (I): H 8.253 8.253 8.611 -0.358 RESID 116 (T): N 110.198 110.198 116.055 -5.857 RESID 116 (T): HA 4.101 4.101 4.165 -0.064 RESID 116 (T): CA 62.947 62.947 64.119 -1.172 RESID 116 (T): CB 69.031 69.031 67.394 1.637 RESID 116 (T): H 7.033 7.033 8.394 -1.361 RESID 117 (R): N 130.624 130.624 122.174 8.450 RESID 117 (R): HA 4.997 4.997 4.748 0.249 RESID 117 (R): C 173.296 173.296 173.819 -0.523 RESID 117 (R): CA 56.468 56.468 55.813 0.655 RESID 117 (R): CB 31.949 31.949 35.698 -3.749 RESID 117 (R): H 8.250 8.250 7.974 0.276 RESID 118 (N): N 118.226 118.226 121.269 -3.043 RESID 118 (N): HA 6.127 6.127 5.222 0.905 RESID 118 (N): C 173.805 173.805 173.814 -0.009 RESID 118 (N): CA 51.759 51.759 52.962 -1.203 RESID 118 (N): CB 41.892 41.892 41.282 0.610 RESID 118 (N): H 7.730 7.730 8.457 -0.727 RESID 119 (V): N 120.477 120.477 125.129 -4.652 RESID 119 (V): HA 4.766 4.766 4.627 0.139 RESID 119 (V): C 173.809 173.809 174.237 -0.428 RESID 119 (V): CA 60.808 60.808 61.656 -0.848 RESID 119 (V): CB 35.887 35.887 32.566 3.321 RESID 119 (V): H 9.269 9.269 9.196 0.073 RESID 120 (L): N 128.017 128.017 130.178 -2.161 RESID 120 (L): HA 5.350 5.350 4.906 0.444 RESID 120 (L): C 174.606 174.606 174.798 -0.192 RESID 120 (L): CA 53.563 53.563 53.695 -0.132 RESID 120 (L): CB 46.211 46.211 45.201 1.010 RESID 120 (L): H 8.829 8.829 9.030 -0.201 RESID 121 (I): N 131.629 131.629 125.883 5.746 RESID 121 (I): HA 4.799 4.799 4.727 0.072 RESID 121 (I): C 174.731 174.731 175.504 -0.773 RESID 121 (I): CA 60.450 60.450 57.890 2.560 RESID 121 (I): CB 41.651 41.651 39.259 2.392 RESID 121 (I): H 9.659 9.659 9.278 0.381 RESID 122 (D): N 124.197 124.197 126.234 -2.037 RESID 122 (D): HA 4.513 4.513 4.696 -0.183 RESID 122 (D): C 177.586 177.586 177.638 -0.052 RESID 122 (D): CA 52.442 52.442 54.057 -1.615 RESID 122 (D): CB 41.476 41.476 42.847 -1.371 RESID 122 (D): H 9.128 9.128 9.112 0.016 RESID 123 (R): N 113.396 113.396 120.257 -6.861 RESID 123 (R): HA 4.186 4.186 4.347 -0.161 RESID 123 (R): C 178.717 178.717 177.276 1.441 RESID 123 (R): CA 58.243 58.243 58.485 -0.242 RESID 123 (R): CB 30.783 30.783 30.259 0.524 RESID 123 (R): H 7.870 7.870 8.664 -0.793 RESID 124 (E): N 117.427 117.427 117.922 -0.495 RESID 124 (E): HA 4.310 4.310 4.173 0.137 RESID 124 (E): C 176.034 176.034 177.191 -1.157 RESID 124 (E): CA 56.164 56.164 57.120 -0.956 RESID 124 (E): CB 30.541 30.541 29.986 0.555 RESID 124 (E): H 8.155 8.155 8.826 -0.671 RESID 125 (G): N 105.681 105.681 106.235 -0.554 RESID 125 (G): C 174.204 174.204 173.563 0.641 RESID 125 (G): CA 45.160 45.160 44.845 0.315 RESID 125 (G): H 8.094 8.094 8.138 -0.044 RESID 126 (K): N 122.326 122.326 121.560 0.766 RESID 126 (K): HA 4.647 4.647 4.960 -0.313 RESID 126 (K): C 176.390 176.390 176.309 0.081 RESID 126 (K): CA 55.393 55.393 55.258 0.135 RESID 126 (K): CB 33.569 33.569 34.065 -0.496 RESID 126 (K): H 8.502 8.502 8.667 -0.165 RESID 127 (I): N 121.946 121.946 124.684 -2.738 RESID 127 (I): HA 4.048 4.048 3.988 0.060 RESID 127 (I): C 177.735 177.735 175.910 1.825 RESID 127 (I): CA 63.200 63.200 63.493 -0.293 RESID 127 (I): CB 38.106 38.106 37.375 0.731 RESID 127 (I): H 8.739 8.739 9.179 -0.440 RESID 128 (V): N 122.026 122.026 127.977 -5.951 RESID 128 (V): HA 4.695 4.695 4.270 0.425 RESID 128 (V): C 175.968 175.968 174.889 1.079 RESID 128 (V): CA 61.535 61.535 62.005 -0.470 RESID 128 (V): CB 33.996 33.996 33.757 0.239 RESID 128 (V): H 9.397 9.397 8.823 0.574 RESID 129 (K): N 121.635 121.635 121.242 0.393 RESID 129 (K): HA 4.359 4.359 4.485 -0.126 RESID 129 (K): C 172.896 172.896 173.960 -1.064 RESID 129 (K): CA 57.322 57.322 54.721 2.601 RESID 129 (K): CB 36.802 36.802 33.788 3.014 RESID 129 (K): H 7.708 7.708 7.924 -0.216 RESID 130 (L): N 126.219 126.219 127.710 -1.491 RESID 130 (L): HA 5.140 5.140 5.020 0.120 RESID 130 (L): C 176.956 176.956 176.879 0.077 RESID 130 (L): CA 53.572 53.572 53.344 0.228 RESID 130 (L): CB 44.700 44.700 41.207 3.493 RESID 130 (L): H 8.301 8.301 8.473 -0.172 RESID 131 (T): N 113.484 113.484 119.087 -5.603 RESID 131 (T): HA 5.136 5.136 4.691 0.445 RESID 131 (T): C 175.492 175.492 172.957 2.535 RESID 131 (T): CA 61.033 61.033 59.837 1.196 RESID 131 (T): CB 70.922 70.922 70.976 -0.054 RESID 131 (T): H 9.298 9.298 8.604 0.694 RESID 132 (R): HA 5.150 5.150 4.626 0.524 RESID 132 (R): CA 55.585 55.585 55.594 -0.009 RESID 132 (R): CB 33.035 33.035 31.426 1.609 RESID 133 (L): N 118.967 118.967 118.585 0.382 RESID 133 (L): HA 4.302 4.302 4.118 0.184 RESID 133 (L): CA 56.200 56.200 55.231 0.969 RESID 133 (L): CB 41.616 41.616 41.489 0.127 RESID 133 (L): H 8.167 8.167 8.623 -0.456 RESID 134 (Y): N 124.816 124.816 122.971 1.845 RESID 134 (Y): HA 4.963 4.963 4.491 0.472 RESID 134 (Y): CA 57.154 57.154 57.791 -0.637 RESID 134 (Y): CB 38.948 38.948 37.785 1.163 RESID 134 (Y): H 7.805 7.805 8.526 -0.721 RESID 135 (N): HA 4.415 4.415 4.647 -0.232 RESID 135 (N): CA 51.995 51.995 51.849 0.146 RESID 135 (N): CB 40.521 40.521 40.451 0.070 RESID 136 (E): HA 3.694 3.694 3.424 0.270 RESID 136 (E): C 178.797 178.797 178.280 0.517 RESID 136 (E): CA 61.052 61.052 60.176 0.876 RESID 136 (E): CB 29.353 29.353 28.950 0.403 RESID 137 (E): N 120.717 120.717 118.547 2.170 RESID 137 (E): HA 4.176 4.176 4.131 0.045 RESID 137 (E): C 179.707 179.707 178.979 0.728 RESID 137 (E): CA 59.800 59.800 59.147 0.653 RESID 137 (E): CB 29.284 29.284 28.855 0.429 RESID 137 (E): H 8.364 8.364 8.511 -0.147 RESID 138 (E): N 122.448 122.448 120.593 1.855 RESID 138 (E): HA 4.190 4.190 4.107 0.083 RESID 138 (E): C 179.927 179.927 178.363 1.564 RESID 138 (E): CA 59.129 59.129 58.965 0.165 RESID 138 (E): CB 30.064 30.064 28.769 1.295 RESID 138 (E): H 8.448 8.448 8.181 0.267 RESID 139 (F): N 122.454 122.454 120.451 2.003 RESID 139 (F): HA 4.171 4.171 4.162 0.009 RESID 139 (F): C 177.370 177.370 176.929 0.441 RESID 139 (F): CA 62.690 62.690 61.520 1.170 RESID 139 (F): CB 39.579 39.579 38.934 0.645 RESID 139 (F): H 8.895 8.895 8.528 0.367 RESID 140 (A): N 120.155 120.155 121.300 -1.145 RESID 140 (A): HA 4.100 4.100 3.843 0.257 RESID 140 (A): C 181.270 181.270 179.470 1.800 RESID 140 (A): CA 55.203 55.203 55.495 -0.292 RESID 140 (A): CB 17.716 17.716 17.874 -0.158 RESID 140 (A): H 8.240 8.240 8.079 0.161 RESID 141 (S): N 114.095 114.095 115.308 -1.213 RESID 141 (S): HA 4.267 4.267 4.135 0.132 RESID 141 (S): C 176.895 176.895 176.555 0.340 RESID 141 (S): CA 61.291 61.291 62.546 -1.255 RESID 141 (S): CB 62.690 62.690 62.993 -0.303 RESID 141 (S): H 7.835 7.835 7.903 -0.068 RESID 142 (L): N 126.764 126.764 122.937 3.827 RESID 142 (L): HA 3.908 3.908 3.932 -0.024 RESID 142 (L): C 176.876 176.876 178.099 -1.223 RESID 142 (L): CA 58.757 58.757 57.980 0.777 RESID 142 (L): CB 41.653 41.653 41.892 -0.240 RESID 142 (L): H 7.833 7.833 8.189 -0.356 RESID 143 (V): N 119.066 119.066 118.928 0.138 RESID 143 (V): HA 3.174 3.174 3.377 -0.203 RESID 143 (V): C 178.479 178.479 178.088 0.391 RESID 143 (V): CA 66.864 66.864 66.975 -0.111 RESID 143 (V): CB 32.350 32.350 31.345 1.005 RESID 143 (V): H 8.010 8.010 8.318 -0.308 RESID 144 (Q): N 118.170 118.170 117.500 0.670 RESID 144 (Q): HA 4.028 4.028 3.947 0.081 RESID 144 (Q): C 178.335 178.335 178.335 0.000 RESID 144 (Q): CA 59.591 59.591 58.701 0.890 RESID 144 (Q): CB 32.906 32.906 27.870 5.036 RESID 144 (Q): H 7.935 7.935 7.748 0.187 RESID 145 (Q): N 119.839 119.839 120.125 -0.286 RESID 145 (Q): HA 4.029 4.029 4.038 -0.009 RESID 145 (Q): C 178.686 178.686 178.466 0.220 RESID 145 (Q): CA 59.270 59.270 59.058 0.212 RESID 145 (Q): CB 27.587 27.587 28.660 -1.073 RESID 145 (Q): H 7.986 7.986 7.977 0.009 RESID 146 (I): N 119.900 119.900 119.795 0.105 RESID 146 (I): HA 3.345 3.345 3.675 -0.330 RESID 146 (I): C 177.393 177.393 177.966 -0.573 RESID 146 (I): CA 66.902 66.902 65.198 1.704 RESID 146 (I): CB 38.281 38.281 37.689 0.592 RESID 146 (I): H 8.171 8.171 8.269 -0.098 RESID 147 (N): N 116.163 116.163 117.959 -1.796 RESID 147 (N): HA 4.196 4.196 4.282 -0.086 RESID 147 (N): C 179.035 179.035 177.975 1.060 RESID 147 (N): CA 56.348 56.348 56.225 0.123 RESID 147 (N): CB 38.062 38.062 37.777 0.285 RESID 147 (N): H 7.896 7.896 8.429 -0.533 RESID 148 (E): N 118.645 118.645 120.515 -1.870 RESID 148 (E): HA 3.970 3.970 4.102 -0.132 RESID 148 (E): C 179.964 179.964 178.941 1.023 RESID 148 (E): CA 59.340 59.340 58.628 0.712 RESID 148 (E): CB 29.572 29.572 29.240 0.332 RESID 148 (E): H 8.311 8.311 7.837 0.474 RESID 149 (M): N 119.218 119.218 118.076 1.142 RESID 149 (M): HA 4.140 4.140 4.002 0.138 RESID 149 (M): C 179.419 179.419 177.671 1.748 RESID 149 (M): CA 59.040 59.040 59.696 -0.656 RESID 149 (M): CB 35.293 35.293 32.780 2.513 RESID 149 (M): H 8.527 8.527 7.675 0.853 RESID 150 (L): N 118.078 118.078 113.242 4.836 RESID 150 (L): HA 4.245 4.245 4.374 -0.129 RESID 150 (L): C 178.141 178.141 178.078 0.063 RESID 150 (L): CA 55.824 55.824 55.481 0.343 RESID 150 (L): CB 41.533 41.533 41.068 0.465 RESID 150 (L): H 7.917 7.917 7.436 0.481 RESID 151 (K): N 120.096 120.096 118.893 1.203 RESID 151 (K): HA 4.181 4.181 4.112 0.069 RESID 151 (K): C 177.029 177.029 177.744 -0.715 RESID 151 (K): CA 57.490 57.490 58.023 -0.533 RESID 151 (K): CB 32.921 32.921 32.986 -0.065 RESID 151 (K): H 7.466 7.466 7.512 -0.046 RESID 152 (E): N 120.188 120.188 117.163 3.025 RESID 152 (E): HA 4.264 4.264 3.679 0.585 RESID 152 (E): C 177.259 177.259 177.438 -0.179 RESID 152 (E): CA 57.070 57.070 58.022 -0.952 RESID 152 (E): CB 30.385 30.385 27.644 2.741 RESID 152 (E): H 7.820 7.820 8.499 -0.679 RESID 153 (G): N 109.046 109.046 108.537 0.509 RESID 153 (G): C 174.204 174.204 174.479 -0.275 RESID 153 (G): CA 45.327 45.327 45.288 0.038 RESID 153 (G): H 8.278 8.278 7.861 0.417 RESID 158 (H): HA 4.606 4.606 4.491 0.115 RESID 158 (H): C 174.423 174.423 173.872 0.551 RESID 158 (H): CA 56.235 56.235 56.060 0.175 RESID 158 (H): CB 31.028 31.028 30.352 0.676 N HA C CA CB H RESID 4 (G): ----- ----- -0.057 1.180 ----- ----- RESID 5 (Y): -3.745 0.394 1.039 1.700 0.819 0.021 RESID 6 (I): -6.224 0.070 0.436 -0.077 -0.969 0.126 RESID 7 (V): -7.729 0.422 -0.572 -1.549 -0.577 -0.582 RESID 8 (R): -6.682 -0.167 0.205 0.127 1.154 -0.781 RESID 9 (I): -2.097 -0.446 0.290 -0.365 -0.583 -0.306 RESID 10 (G): 0.258 ----- -0.181 0.049 ----- 0.092 RESID 11 (E): -2.264 0.003 0.490 -0.995 1.202 -0.081 RESID 12 (M): -1.254 0.030 0.403 0.943 -0.376 0.093 RESID 13 (A): 0.434 -0.122 -0.762 -0.492 -0.313 -0.269 RESID 14 (P): ----- -0.202 -0.099 1.442 0.515 ----- RESID 15 (D): 4.200 0.201 0.781 -0.661 -0.414 0.090 RESID 16 (F): 2.337 0.052 -0.161 -1.102 0.604 -0.253 RESID 17 (T): -2.665 -0.101 -1.015 0.310 1.382 0.053 RESID 18 (I): 1.264 0.440 -1.913 -0.329 2.468 0.850 RESID 19 (T): 0.600 -0.264 -0.598 -0.615 0.345 0.378 RESID 20 (L): -1.790 0.228 1.477 -0.055 -0.872 0.054 RESID 21 (T): -3.345 -0.219 -0.352 -0.535 -0.109 -0.019 RESID 22 (D): 0.051 -0.069 0.777 -0.016 -0.538 -0.429 RESID 23 (G): -0.294 ----- 0.221 -0.328 ----- 0.309 RESID 24 (K): 0.937 -0.295 -0.447 1.937 -0.470 0.203 RESID 25 (Q): 0.698 0.147 1.606 0.219 -0.603 0.005 RESID 26 (V): 4.054 -0.185 0.255 1.839 1.242 0.154 RESID 27 (T): 4.079 0.300 0.758 -0.455 -0.617 0.158 RESID 28 (L): 6.351 -0.198 2.144 1.875 -2.283 0.251 RESID 29 (S): 0.534 -0.068 1.323 -0.498 -1.517 0.909 RESID 30 (S): 0.982 0.170 -0.437 -0.695 -0.207 0.185 RESID 31 (L): 1.328 -0.044 -0.803 -0.620 -0.292 0.982 RESID 32 (R): 0.049 0.399 -0.071 0.418 -0.475 -0.349 RESID 33 (G): 3.537 ----- 0.012 -0.939 ----- 0.268 RESID 34 (K): 0.129 -0.794 -2.133 0.691 -1.767 0.698 RESID 35 (V): 2.942 -0.108 0.386 0.834 0.955 -0.335 RESID 36 (V): -0.253 -0.021 0.162 -0.217 1.654 0.263 RESID 37 (M): -1.635 0.595 -0.077 -0.463 0.885 -0.370 RESID 38 (L): -3.441 0.487 0.900 -0.590 2.178 0.026 RESID 39 (Q): 0.011 0.593 1.309 -0.066 -2.196 0.476 RESID 40 (F): 0.594 -0.499 -0.238 1.822 -0.485 -0.074 RESID 41 (T): 1.332 0.565 -1.310 0.114 -0.658 -0.259 RESID 42 (A): 0.781 -0.715 1.521 1.506 0.038 -0.495 RESID 43 (S): 1.040 -1.376 -0.421 -0.560 -0.356 0.919 RESID 44 (W): 1.245 -0.266 0.696 -1.255 1.268 -0.861 RESID 45 (C): 4.189 -0.039 0.738 0.849 -1.242 -0.131 RESID 46 (G): ----- ----- ----- 0.582 ----- ----- RESID 47 (V): ----- -0.102 ----- 1.864 -0.112 ----- RESID 48 (C): ----- -0.399 1.849 2.889 2.209 ----- RESID 49 (R): -2.358 -0.250 0.767 1.783 1.005 0.041 RESID 50 (K): -0.308 -0.236 0.320 0.681 -0.279 -0.343 RESID 51 (E): -3.381 -0.077 0.195 -1.708 0.158 0.123 RESID 52 (M): 1.137 -0.666 -1.525 1.152 2.410 -0.327 RESID 53 (P): ----- -0.079 -0.377 -0.362 0.378 ----- RESID 54 (F): -0.827 0.218 0.352 -0.940 -0.083 -0.391 RESID 55 (I): 1.388 -0.249 0.653 1.848 0.688 -0.624 RESID 56 (E): 1.663 0.204 -2.054 -0.119 0.801 0.045 RESID 57 (K): -4.405 0.089 -0.177 0.192 1.449 -0.062 RESID 58 (D): -3.103 0.121 -1.588 0.192 -0.474 0.592 RESID 59 (I): -5.229 0.443 -1.758 -0.686 2.831 -0.599 RESID 60 (W): -0.270 0.322 -0.635 0.586 0.401 0.790 RESID 61 (L): -6.006 -0.154 0.882 -0.168 -0.078 0.989 RESID 62 (K): -1.289 -0.020 0.811 -0.716 -0.553 -1.650 RESID 63 (H): -0.035 0.439 1.644 0.003 1.048 -0.287 RESID 64 (K): 0.988 1.384 0.377 0.278 -1.589 0.045 RESID 65 (D): -1.488 0.148 -2.182 -1.317 -2.222 0.041 RESID 66 (N): 5.453 0.348 0.637 -1.991 1.322 -0.331 RESID 67 (A): 11.862 0.372 1.884 0.008 0.686 0.479 RESID 68 (D): 0.443 0.014 -0.924 0.219 -2.186 0.924 RESID 69 (F): -3.177 0.759 0.964 -0.319 1.858 -0.055 RESID 70 (A): -1.617 -0.446 -2.647 1.198 2.154 -0.578 RESID 71 (L): -4.329 0.202 -0.625 -0.315 2.581 -1.409 RESID 72 (I): -1.533 -0.439 0.513 0.544 0.180 -0.195 RESID 73 (G): -0.451 ----- -0.867 -0.111 ----- 0.484 RESID 74 (I): -1.012 -0.899 -0.068 3.244 -0.159 0.274 RESID 75 (D): 0.683 0.038 -1.398 -1.539 -1.819 -0.138 RESID 76 (R): 3.624 0.337 -0.914 0.271 1.823 0.202 RESID 77 (D): 17.298 -0.477 -2.600 2.084 -0.223 -0.328 RESID 78 (E): -7.349 0.387 -1.066 -0.814 3.215 -0.823 RESID 79 (P): ----- 0.109 -0.346 -0.374 0.523 ----- RESID 80 (L): 0.546 -0.027 -0.609 -0.252 0.329 0.505 RESID 81 (E): -1.661 0.057 1.384 1.239 0.618 0.572 RESID 82 (K): -1.549 0.110 0.362 -1.106 0.812 -0.204 RESID 83 (V): 2.143 -0.081 -0.026 0.653 -0.052 -0.074 RESID 84 (L): -0.640 0.063 1.524 0.283 1.761 0.903 RESID 85 (A): -1.967 0.204 0.644 -0.314 -0.365 -0.978 RESID 86 (F): 3.159 0.834 1.666 -4.840 0.106 -0.701 RESID 87 (A): 1.293 -0.505 0.762 0.548 -0.748 0.146 RESID 88 (K): -1.534 0.113 0.921 -0.155 0.104 -0.765 RESID 89 (S): 0.522 -0.088 1.200 0.458 -0.071 0.539 RESID 90 (T): -2.730 0.025 0.509 0.568 0.817 0.233 RESID 91 (G): 0.279 ----- 1.255 1.382 ----- -0.396 RESID 92 (V): -8.232 0.656 2.731 -2.928 0.791 -0.119 RESID 93 (T): -7.112 0.170 1.720 -1.096 0.897 2.553 RESID 94 (Y): 1.621 -0.071 -1.309 0.012 -2.382 -0.577 RESID 95 (P): ----- -0.191 -0.317 1.152 0.430 ----- RESID 96 (L): 1.374 0.309 0.209 -1.290 -0.340 0.283 RESID 97 (G): 0.335 ----- -0.691 0.244 ----- 0.162 RESID 98 (L): -0.144 0.062 1.639 0.692 0.002 -0.480 RESID 99 (D): -5.347 0.328 1.040 0.484 -0.355 0.034 RESID 100 (P): ----- 0.196 2.574 0.786 0.429 ----- RESID 101 (G): 3.909 ----- -0.393 1.129 ----- 1.059 RESID 102 (A): -4.580 0.253 -0.823 -0.093 1.030 0.136 RESID 103 (D): 0.308 -0.135 1.240 0.979 -0.336 -1.727 RESID 104 (I): 6.272 -0.233 1.743 3.251 -0.596 3.433 RESID 105 (F): 4.859 -0.277 1.261 1.352 -0.916 0.313 RESID 106 (A): -4.446 0.276 0.781 -1.469 0.359 0.861 RESID 107 (K): 1.090 0.028 -1.161 0.170 0.856 0.252 RESID 108 (Y): -3.051 -0.178 1.812 -0.872 -0.134 0.501 RESID 109 (A): 8.334 0.105 -0.258 -0.393 0.700 1.113 RESID 110 (L): -0.136 -0.227 1.298 -0.148 0.060 -0.278 RESID 111 (R): -0.665 -0.421 1.235 3.214 1.878 -0.159 RESID 112 (D): -6.633 0.158 0.784 -3.360 -1.477 -0.816 RESID 113 (A): 1.069 0.382 0.336 -0.932 3.461 -0.570 RESID 114 (G): ----- ----- ----- 0.988 ----- ----- RESID 115 (I): -1.982 0.034 ----- -1.815 0.485 -0.358 RESID 116 (T): -5.857 -0.064 ----- -1.172 1.637 -1.361 RESID 117 (R): 8.450 0.249 -0.523 0.655 -3.749 0.276 RESID 118 (N): -3.043 0.905 -0.009 -1.203 0.610 -0.727 RESID 119 (V): -4.652 0.139 -0.428 -0.848 3.321 0.073 RESID 120 (L): -2.161 0.444 -0.192 -0.132 1.010 -0.201 RESID 121 (I): 5.746 0.072 -0.773 2.560 2.392 0.381 RESID 122 (D): -2.037 -0.183 -0.052 -1.615 -1.371 0.016 RESID 123 (R): -6.861 -0.161 1.441 -0.242 0.524 -0.793 RESID 124 (E): -0.495 0.137 -1.157 -0.956 0.555 -0.671 RESID 125 (G): -0.554 ----- 0.641 0.315 ----- -0.044 RESID 126 (K): 0.766 -0.313 0.081 0.135 -0.496 -0.165 RESID 127 (I): -2.738 0.060 1.825 -0.293 0.731 -0.440 RESID 128 (V): -5.951 0.425 1.079 -0.470 0.239 0.574 RESID 129 (K): 0.393 -0.126 -1.064 2.601 3.014 -0.216 RESID 130 (L): -1.491 0.120 0.077 0.228 3.493 -0.172 RESID 131 (T): -5.603 0.445 2.535 1.196 -0.054 0.694 RESID 132 (R): ----- 0.524 ----- -0.009 1.609 ----- RESID 133 (L): 0.382 0.184 ----- 0.969 0.127 -0.456 RESID 134 (Y): 1.845 0.472 ----- -0.637 1.163 -0.721 RESID 135 (N): ----- -0.232 ----- 0.146 0.070 ----- RESID 136 (E): ----- 0.270 0.517 0.876 0.403 ----- RESID 137 (E): 2.170 0.045 0.728 0.653 0.429 -0.147 RESID 138 (E): 1.855 0.083 1.564 0.165 1.295 0.267 RESID 139 (F): 2.003 0.009 0.441 1.170 0.645 0.367 RESID 140 (A): -1.145 0.257 1.800 -0.292 -0.158 0.161 RESID 141 (S): -1.213 0.132 0.340 -1.255 -0.303 -0.068 RESID 142 (L): 3.827 -0.024 -1.223 0.777 -0.240 -0.356 RESID 143 (V): 0.138 -0.203 0.391 -0.111 1.005 -0.308 RESID 144 (Q): 0.670 0.081 0.000 0.890 5.036 0.187 RESID 145 (Q): -0.286 -0.009 0.220 0.212 -1.073 0.009 RESID 146 (I): 0.105 -0.330 -0.573 1.704 0.592 -0.098 RESID 147 (N): -1.796 -0.086 1.060 0.123 0.285 -0.533 RESID 148 (E): -1.870 -0.132 1.023 0.712 0.332 0.474 RESID 149 (M): 1.142 0.138 1.748 -0.656 2.513 0.853 RESID 150 (L): 4.836 -0.129 0.063 0.343 0.465 0.481 RESID 151 (K): 1.203 0.069 -0.715 -0.533 -0.065 -0.046 RESID 152 (E): 3.025 0.585 -0.179 -0.952 2.741 -0.679 RESID 153 (G): 0.509 ----- -0.275 0.038 ----- 0.417 RESID 158 (H): ----- 0.115 0.551 0.175 0.676 ----- DATA CS_STAT_INFO N RMS: 3.685 ppm Count: 137 Average Difference: 0.198 +/- 3.694 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 164 Average Difference: -0.068 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 142 Average Difference: -0.228 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 152 Average Difference: -0.116 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 140 Average Difference: -0.393 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 137 Average Difference: -0.009 +/- 0.648 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.472 -0.542 RESID 3 (L): CA 58.669 58.669 54.753 3.916 RESID 3 (L): CB 42.010 42.010 40.755 1.255 RESID 4 (G): C 173.604 173.604 173.234 0.370 RESID 4 (G): CA 46.072 46.072 44.266 1.806 RESID 5 (Y): N 116.195 116.195 124.455 -8.260 RESID 5 (Y): HA 4.769 4.769 4.393 0.376 RESID 5 (Y): C 177.898 177.898 176.511 1.387 RESID 5 (Y): CA 60.102 60.102 58.611 1.491 RESID 5 (Y): CB 39.615 39.615 38.206 1.409 RESID 5 (Y): H 7.849 7.849 7.831 0.018 RESID 6 (I): N 115.338 115.338 120.527 -5.189 RESID 6 (I): HA 4.514 4.514 4.315 0.199 RESID 6 (I): C 175.977 175.977 175.323 0.654 RESID 6 (I): CA 61.623 61.623 61.692 -0.069 RESID 6 (I): CB 38.270 38.270 37.962 0.308 RESID 6 (I): H 8.687 8.687 8.098 0.589 RESID 7 (V): N 113.122 113.122 119.320 -6.198 RESID 7 (V): HA 4.730 4.730 4.272 0.458 RESID 7 (V): C 174.331 174.331 175.496 -1.165 RESID 7 (V): CA 58.867 58.867 60.240 -1.373 RESID 7 (V): CB 34.475 34.475 35.155 -0.680 RESID 7 (V): H 6.845 6.845 7.485 -0.640 RESID 8 (R): N 117.597 117.597 122.596 -4.999 RESID 8 (R): HA 4.539 4.539 4.556 -0.017 RESID 8 (R): C 175.618 175.618 176.155 -0.537 RESID 8 (R): CA 53.717 53.717 54.444 -0.727 RESID 8 (R): CB 34.126 34.126 32.309 1.817 RESID 8 (R): H 7.978 7.978 8.324 -0.346 RESID 9 (I): N 118.377 118.377 121.293 -2.916 RESID 9 (I): HA 3.465 3.465 4.298 -0.833 RESID 9 (I): C 177.771 177.771 177.429 0.342 RESID 9 (I): CA 62.350 62.350 62.120 0.230 RESID 9 (I): CB 37.049 37.049 37.370 -0.321 RESID 9 (I): H 8.085 8.085 8.476 -0.391 RESID 10 (G): N 115.204 115.204 116.574 -1.370 RESID 10 (G): C 174.235 174.235 174.001 0.234 RESID 10 (G): CA 44.763 44.763 44.514 0.249 RESID 10 (G): H 9.149 9.149 9.045 0.104 RESID 11 (E): N 119.157 119.157 121.041 -1.884 RESID 11 (E): HA 4.392 4.392 4.309 0.083 RESID 11 (E): C 176.729 176.729 176.679 0.050 RESID 11 (E): CA 55.108 55.108 55.879 -0.771 RESID 11 (E): CB 31.473 31.473 30.533 0.940 RESID 11 (E): H 7.631 7.631 7.646 -0.015 RESID 12 (M): N 119.646 119.646 124.576 -4.930 RESID 12 (M): HA 4.593 4.593 4.466 0.127 RESID 12 (M): C 177.162 177.162 176.326 0.836 RESID 12 (M): CA 54.475 54.475 55.376 -0.901 RESID 12 (M): CB 30.749 30.749 31.356 -0.607 RESID 12 (M): H 8.566 8.566 8.565 0.001 RESID 13 (A): N 129.735 129.735 130.896 -1.161 RESID 13 (A): HA 4.293 4.293 4.476 -0.183 RESID 13 (A): C 175.992 175.992 175.870 0.122 RESID 13 (A): CA 50.676 50.676 50.934 -0.258 RESID 13 (A): CB 18.125 18.125 18.713 -0.588 RESID 13 (A): H 8.626 8.626 8.857 -0.231 RESID 14 (P): HA 4.253 4.253 4.492 -0.239 RESID 14 (P): C 176.066 176.066 176.106 -0.040 RESID 14 (P): CA 63.478 63.478 62.041 1.437 RESID 14 (P): CB 32.987 32.987 32.400 0.587 RESID 15 (D): N 123.075 123.075 118.759 4.316 RESID 15 (D): HA 4.700 4.700 4.440 0.260 RESID 15 (D): C 176.067 176.067 175.241 0.826 RESID 15 (D): CA 53.628 53.628 53.858 -0.230 RESID 15 (D): CB 41.613 41.613 41.988 -0.375 RESID 15 (D): H 8.373 8.373 8.344 0.029 RESID 16 (F): N 114.256 114.256 112.330 1.926 RESID 16 (F): HA 4.869 4.869 4.816 0.053 RESID 16 (F): C 173.028 173.028 173.341 -0.313 RESID 16 (F): CA 56.721 56.721 57.449 -0.728 RESID 16 (F): CB 40.560 40.560 39.531 1.029 RESID 16 (F): H 7.950 7.950 7.948 0.002 RESID 17 (T): N 116.459 116.459 119.022 -2.563 RESID 17 (T): HA 5.244 5.244 5.406 -0.162 RESID 17 (T): C 172.722 172.722 173.561 -0.839 RESID 17 (T): CA 62.061 62.061 61.520 0.541 RESID 17 (T): CB 70.882 70.882 69.644 1.238 RESID 17 (T): H 8.596 8.596 8.516 0.080 RESID 18 (I): N 128.165 128.165 128.000 0.165 RESID 18 (I): HA 4.995 4.995 4.599 0.396 RESID 18 (I): C 172.309 172.309 173.837 -1.528 RESID 18 (I): CA 59.123 59.123 59.136 -0.014 RESID 18 (I): CB 43.984 43.984 41.869 2.115 RESID 18 (I): H 9.574 9.574 9.265 0.309 RESID 19 (T): N 124.473 124.473 125.187 -0.714 RESID 19 (T): HA 4.821 4.821 4.627 0.194 RESID 19 (T): C 174.104 174.104 174.353 -0.249 RESID 19 (T): CA 62.316 62.316 62.705 -0.389 RESID 19 (T): CB 69.287 69.287 68.942 0.345 RESID 19 (T): H 9.081 9.081 8.773 0.308 RESID 20 (L): N 125.167 125.167 127.846 -2.679 RESID 20 (L): HA 5.082 5.082 4.729 0.353 RESID 20 (L): C 181.023 181.023 179.283 1.740 RESID 20 (L): CA 54.191 54.191 54.179 0.012 RESID 20 (L): CB 42.219 42.219 42.734 -0.515 RESID 20 (L): H 9.227 9.227 9.170 0.057 RESID 21 (T): N 109.887 109.887 114.052 -4.165 RESID 21 (T): HA 3.831 3.831 4.017 -0.186 RESID 21 (T): C 174.716 174.716 175.238 -0.522 RESID 21 (T): CA 64.992 64.992 65.375 -0.383 RESID 21 (T): CB 68.529 68.529 68.767 -0.238 RESID 21 (T): H 8.603 8.603 8.896 -0.293 RESID 22 (D): N 117.311 117.311 120.411 -3.100 RESID 22 (D): HA 4.594 4.594 4.797 -0.203 RESID 22 (D): C 177.771 177.771 176.257 1.514 RESID 22 (D): CA 53.173 53.173 53.881 -0.708 RESID 22 (D): CB 40.449 40.449 39.656 0.793 RESID 22 (D): H 7.530 7.530 7.925 -0.395 RESID 23 (G): N 108.847 108.847 108.246 0.601 RESID 23 (G): C 174.806 174.806 173.932 0.874 RESID 23 (G): CA 45.028 45.028 45.657 -0.629 RESID 23 (G): H 8.203 8.203 8.047 0.156 RESID 24 (K): N 122.092 122.092 120.749 1.343 RESID 24 (K): HA 4.267 4.267 4.539 -0.272 RESID 24 (K): C 175.350 175.350 175.615 -0.265 RESID 24 (K): CA 57.060 57.060 54.498 2.562 RESID 24 (K): CB 33.271 33.271 33.001 0.270 RESID 24 (K): H 7.881 7.881 7.537 0.344 RESID 25 (Q): N 119.585 119.585 125.066 -5.481 RESID 25 (Q): HA 5.561 5.561 5.165 0.396 RESID 25 (Q): C 176.631 176.631 175.849 0.782 RESID 25 (Q): CA 54.572 54.572 55.417 -0.845 RESID 25 (Q): CB 31.621 31.621 29.472 2.149 RESID 25 (Q): H 8.365 8.365 8.745 -0.380 RESID 26 (V): N 123.115 123.115 121.454 1.661 RESID 26 (V): HA 4.466 4.466 4.602 -0.136 RESID 26 (V): C 174.390 174.390 174.528 -0.138 RESID 26 (V): CA 61.142 61.142 59.866 1.276 RESID 26 (V): CB 35.962 35.962 34.556 1.406 RESID 26 (V): H 9.069 9.069 8.996 0.073 RESID 27 (T): N 122.509 122.509 119.518 2.991 RESID 27 (T): HA 5.437 5.437 5.236 0.201 RESID 27 (T): C 176.330 176.330 175.545 0.785 RESID 27 (T): CA 60.068 60.068 60.595 -0.527 RESID 27 (T): CB 70.655 70.655 70.781 -0.126 RESID 27 (T): H 8.256 8.256 8.207 0.049 RESID 28 (L): N 131.816 131.816 126.336 5.480 RESID 28 (L): HA 3.607 3.607 3.724 -0.117 RESID 28 (L): C 180.093 180.093 177.710 2.383 RESID 28 (L): CA 59.264 59.264 57.380 1.883 RESID 28 (L): CB 39.396 39.396 40.958 -1.562 RESID 28 (L): H 8.311 8.311 8.316 -0.005 RESID 29 (S): N 114.727 114.727 113.537 1.190 RESID 29 (S): HA 4.003 4.003 4.096 -0.093 RESID 29 (S): C 177.762 177.762 176.518 1.244 RESID 29 (S): CA 60.896 60.896 61.034 -0.138 RESID 29 (S): CB 61.091 61.091 62.651 -1.560 RESID 29 (S): H 9.491 9.491 8.598 0.893 RESID 30 (S): N 119.100 119.100 117.176 1.924 RESID 30 (S): HA 4.476 4.476 4.324 0.152 RESID 30 (S): C 175.104 175.104 175.145 -0.041 RESID 30 (S): CA 60.661 60.661 59.988 0.673 RESID 30 (S): CB 63.174 63.174 63.558 -0.384 RESID 30 (S): H 7.878 7.878 7.719 0.159 RESID 31 (L): N 121.415 121.415 118.762 2.653 RESID 31 (L): HA 4.258 4.258 4.497 -0.239 RESID 31 (L): C 175.710 175.710 175.984 -0.274 RESID 31 (L): CA 53.804 53.804 53.615 0.189 RESID 31 (L): CB 41.285 41.285 42.069 -0.784 RESID 31 (L): H 8.026 8.026 7.324 0.702 RESID 32 (R): N 119.061 119.061 121.080 -2.019 RESID 32 (R): HA 4.411 4.411 4.098 0.313 RESID 32 (R): C 177.585 177.585 176.671 0.914 RESID 32 (R): CA 57.590 57.590 57.036 0.554 RESID 32 (R): CB 29.497 29.497 28.476 1.021 RESID 32 (R): H 6.788 6.788 7.169 -0.381 RESID 33 (G): N 114.033 114.033 112.032 2.001 RESID 33 (G): C 173.456 173.456 174.153 -0.697 RESID 33 (G): CA 44.684 44.684 44.708 -0.024 RESID 33 (G): H 9.120 9.120 8.100 1.020 RESID 34 (K): N 120.270 120.270 121.516 -1.246 RESID 34 (K): HA 4.606 4.606 4.669 -0.063 RESID 34 (K): C 175.350 175.350 176.592 -1.242 RESID 34 (K): CA 54.786 54.786 54.919 -0.133 RESID 34 (K): CB 34.125 34.125 34.783 -0.658 RESID 34 (K): H 8.146 8.146 7.895 0.251 RESID 35 (V): N 122.059 122.059 117.368 4.691 RESID 35 (V): HA 4.020 4.020 4.509 -0.489 RESID 35 (V): C 174.699 174.699 174.782 -0.083 RESID 35 (V): CA 63.108 63.108 61.688 1.419 RESID 35 (V): CB 33.022 33.022 31.457 1.565 RESID 35 (V): H 8.757 8.757 8.619 0.138 RESID 36 (V): N 125.815 125.815 127.776 -1.961 RESID 36 (V): HA 4.856 4.856 4.488 0.368 RESID 36 (V): C 174.622 174.622 174.804 -0.182 RESID 36 (V): CA 60.078 60.078 60.698 -0.620 RESID 36 (V): CB 35.605 35.605 32.641 2.964 RESID 36 (V): H 8.485 8.485 8.605 -0.120 RESID 37 (M): N 126.478 126.478 128.912 -2.434 RESID 37 (M): HA 5.383 5.383 5.160 0.223 RESID 37 (M): C 173.473 173.473 173.701 -0.228 RESID 37 (M): CA 53.661 53.661 54.311 -0.650 RESID 37 (M): CB 35.948 35.948 35.207 0.741 RESID 37 (M): H 8.694 8.694 9.072 -0.378 RESID 38 (L): N 124.275 124.275 127.476 -3.201 RESID 38 (L): HA 5.100 5.100 5.104 -0.004 RESID 38 (L): C 175.828 175.828 175.135 0.693 RESID 38 (L): CA 52.144 52.144 52.672 -0.528 RESID 38 (L): CB 42.898 42.898 41.626 1.272 RESID 38 (L): H 9.181 9.181 9.180 0.001 RESID 39 (Q): N 124.390 124.390 124.691 -0.301 RESID 39 (Q): HA 5.369 5.369 4.863 0.506 RESID 39 (Q): C 175.696 175.696 174.606 1.090 RESID 39 (Q): CA 54.025 54.025 53.675 0.350 RESID 39 (Q): CB 28.735 28.735 30.765 -2.030 RESID 39 (Q): H 8.325 8.325 8.524 -0.199 RESID 40 (F): N 128.800 128.800 128.560 0.240 RESID 40 (F): HA 5.182 5.182 5.210 -0.028 RESID 40 (F): C 175.432 175.432 175.735 -0.303 RESID 40 (F): CA 59.370 59.370 58.492 0.878 RESID 40 (F): CB 39.256 39.256 39.697 -0.441 RESID 40 (F): H 8.899 8.899 8.904 -0.005 RESID 41 (T): N 117.616 117.616 116.604 1.012 RESID 41 (T): HA 5.274 5.274 4.689 0.585 RESID 41 (T): C 170.795 170.795 172.468 -1.673 RESID 41 (T): CA 59.448 59.448 59.276 0.172 RESID 41 (T): CB 70.892 70.892 70.822 0.070 RESID 41 (T): H 8.589 8.589 9.021 -0.432 RESID 42 (A): N 122.005 122.005 123.257 -1.252 RESID 42 (A): HA 4.162 4.162 4.812 -0.650 RESID 42 (A): C 177.618 177.618 176.653 0.965 RESID 42 (A): CA 52.454 52.454 50.178 2.276 RESID 42 (A): CB 20.704 20.704 20.568 0.136 RESID 42 (A): H 7.201 7.201 7.930 -0.729 RESID 43 (S): N 117.426 117.426 118.409 -0.983 RESID 43 (S): HA 1.542 1.542 2.550 -1.008 RESID 43 (S): C 174.845 174.845 174.077 0.768 RESID 43 (S): CA 60.202 60.202 59.939 0.263 RESID 43 (S): CB 63.040 63.040 63.030 0.010 RESID 43 (S): H 9.472 9.472 8.438 1.034 RESID 44 (W): N 116.512 116.512 115.762 0.750 RESID 44 (W): HA 4.495 4.495 4.808 -0.313 RESID 44 (W): C 176.297 176.297 175.392 0.905 RESID 44 (W): CA 53.405 53.405 53.887 -0.482 RESID 44 (W): CB 29.450 29.450 29.046 0.404 RESID 44 (W): H 6.345 6.345 6.331 0.014 RESID 45 (C): N 125.015 125.015 122.548 2.467 RESID 45 (C): HA 4.501 4.501 4.691 -0.190 RESID 45 (C): C 176.409 176.409 176.390 0.019 RESID 45 (C): CA 58.904 58.904 57.847 1.057 RESID 45 (C): CB 28.203 28.203 28.634 -0.431 RESID 45 (C): H 6.982 6.982 7.518 -0.536 RESID 46 (G): CA 47.225 47.225 46.902 0.323 RESID 47 (V): HA 3.804 3.804 3.816 -0.012 RESID 47 (V): CA 66.661 66.661 65.452 1.209 RESID 47 (V): CB 31.506 31.506 31.476 0.030 RESID 48 (C): HA 3.875 3.875 4.372 -0.497 RESID 48 (C): C 177.961 177.961 176.013 1.948 RESID 48 (C): CA 65.053 65.053 62.103 2.950 RESID 48 (C): CB 28.741 28.741 26.616 2.125 RESID 49 (R): N 115.039 115.039 117.263 -2.224 RESID 49 (R): HA 3.898 3.898 4.030 -0.132 RESID 49 (R): C 177.871 177.871 176.913 0.958 RESID 49 (R): CA 59.837 59.837 57.992 1.845 RESID 49 (R): CB 30.585 30.585 29.526 1.059 RESID 49 (R): H 7.658 7.658 7.607 0.051 RESID 50 (K): N 117.909 117.909 118.475 -0.566 RESID 50 (K): HA 4.098 4.098 4.129 -0.031 RESID 50 (K): C 177.723 177.723 177.840 -0.117 RESID 50 (K): CA 58.198 58.198 58.311 -0.113 RESID 50 (K): CB 32.803 32.803 33.214 -0.411 RESID 50 (K): H 7.385 7.385 7.651 -0.266 RESID 51 (E): N 117.196 117.196 119.775 -2.579 RESID 51 (E): HA 3.453 3.453 3.824 -0.371 RESID 51 (E): C 179.194 179.194 178.966 0.228 RESID 51 (E): CA 57.754 57.754 59.182 -1.428 RESID 51 (E): CB 29.825 29.825 29.271 0.554 RESID 51 (E): H 7.764 7.764 7.546 0.218 RESID 52 (M): N 118.785 118.785 119.851 -1.066 RESID 52 (M): HA 3.979 3.979 4.659 -0.680 RESID 52 (M): C 174.346 174.346 175.880 -1.534 RESID 52 (M): CA 62.384 62.384 61.194 1.190 RESID 52 (M): CB 32.805 32.805 30.796 2.009 RESID 52 (M): H 8.100 8.100 8.456 -0.356 RESID 53 (P): HA 4.299 4.299 4.345 -0.046 RESID 53 (P): C 179.242 179.242 179.456 -0.214 RESID 53 (P): CA 65.708 65.708 66.211 -0.503 RESID 53 (P): CB 31.570 31.570 31.405 0.165 RESID 54 (F): N 116.067 116.067 116.970 -0.903 RESID 54 (F): HA 4.372 4.372 4.153 0.219 RESID 54 (F): C 178.283 178.283 177.905 0.378 RESID 54 (F): CA 61.249 61.249 62.719 -1.470 RESID 54 (F): CB 38.366 38.366 38.322 0.044 RESID 54 (F): H 7.251 7.251 7.729 -0.478 RESID 55 (I): N 122.051 122.051 120.204 1.847 RESID 55 (I): HA 3.746 3.746 4.031 -0.285 RESID 55 (I): C 179.005 179.005 178.109 0.896 RESID 55 (I): CA 66.678 66.678 66.261 0.417 RESID 55 (I): CB 37.449 37.449 37.962 -0.513 RESID 55 (I): H 7.935 7.935 9.029 -1.094 RESID 56 (E): N 120.941 120.941 119.267 1.674 RESID 56 (E): HA 4.578 4.578 4.432 0.146 RESID 56 (E): C 177.034 177.034 178.958 -1.924 RESID 56 (E): CA 59.607 59.607 59.609 -0.002 RESID 56 (E): CB 29.640 29.640 28.817 0.823 RESID 56 (E): H 8.657 8.657 8.800 -0.143 RESID 57 (K): N 114.712 114.712 119.207 -4.495 RESID 57 (K): HA 4.165 4.165 4.094 0.071 RESID 57 (K): C 177.831 177.831 178.022 -0.191 RESID 57 (K): CA 59.905 59.905 59.796 0.109 RESID 57 (K): CB 33.873 33.873 32.459 1.414 RESID 57 (K): H 7.719 7.719 7.871 -0.152 RESID 58 (D): N 114.953 114.953 117.847 -2.894 RESID 58 (D): HA 4.843 4.843 4.770 0.073 RESID 58 (D): C 176.515 176.515 178.136 -1.621 RESID 58 (D): CA 56.125 56.125 55.641 0.484 RESID 58 (D): CB 42.087 42.087 42.434 -0.347 RESID 58 (D): H 8.783 8.783 8.121 0.662 RESID 59 (I): N 115.807 115.807 121.242 -5.435 RESID 59 (I): HA 4.268 4.268 3.783 0.485 RESID 59 (I): C 176.369 176.369 177.781 -1.412 RESID 59 (I): CA 63.757 63.757 65.081 -1.324 RESID 59 (I): CB 40.396 40.396 38.330 2.066 RESID 59 (I): H 7.455 7.455 7.983 -0.528 RESID 60 (W): N 120.937 120.937 120.916 0.021 RESID 60 (W): HA 4.727 4.727 4.487 0.240 RESID 60 (W): C 177.428 177.428 177.925 -0.497 RESID 60 (W): CA 60.644 60.644 60.157 0.486 RESID 60 (W): CB 30.907 30.907 30.825 0.082 RESID 60 (W): H 9.012 9.012 8.482 0.530 RESID 61 (L): N 113.624 113.624 120.073 -6.449 RESID 61 (L): HA 3.572 3.572 3.787 -0.215 RESID 61 (L): C 179.473 179.473 178.432 1.041 RESID 61 (L): CA 57.569 57.569 57.804 -0.235 RESID 61 (L): CB 41.040 41.040 41.408 -0.368 RESID 61 (L): H 9.210 9.210 8.116 1.094 RESID 62 (K): N 112.991 112.991 114.812 -1.821 RESID 62 (K): HA 3.889 3.889 3.951 -0.062 RESID 62 (K): C 178.111 178.111 177.428 0.683 RESID 62 (K): CA 56.667 56.667 57.508 -0.841 RESID 62 (K): CB 31.651 31.651 32.014 -0.363 RESID 62 (K): H 6.216 6.216 7.579 -1.363 RESID 63 (H): N 114.656 114.656 114.947 -0.291 RESID 63 (H): HA 4.943 4.943 4.553 0.390 RESID 63 (H): C 177.057 177.057 175.260 1.797 RESID 63 (H): CA 56.133 56.133 56.143 -0.010 RESID 63 (H): CB 33.235 33.235 32.196 1.039 RESID 63 (H): H 7.067 7.067 7.424 -0.357 RESID 64 (K): N 119.155 119.155 117.586 1.569 RESID 64 (K): HA 3.513 3.513 2.216 1.297 RESID 64 (K): C 177.074 177.074 176.611 0.463 RESID 64 (K): CA 59.166 59.166 58.554 0.612 RESID 64 (K): CB 28.740 28.740 30.405 -1.665 RESID 64 (K): H 8.114 8.114 8.364 -0.250 RESID 65 (D): N 117.882 117.882 119.707 -1.825 RESID 65 (D): HA 4.714 4.714 4.910 -0.196 RESID 65 (D): C 175.195 175.195 178.003 -2.808 RESID 65 (D): CA 54.204 54.204 54.183 0.021 RESID 65 (D): CB 40.564 40.564 43.496 -2.932 RESID 65 (D): H 7.963 7.963 8.152 -0.189 RESID 66 (N): N 122.091 122.091 118.404 3.687 RESID 66 (N): HA 4.659 4.659 4.244 0.415 RESID 66 (N): C 176.046 176.046 174.493 1.553 RESID 66 (N): CA 52.799 52.799 56.335 -3.536 RESID 66 (N): CB 39.054 39.054 37.410 1.644 RESID 66 (N): H 8.184 8.184 8.434 -0.250 RESID 67 (A): N 128.893 128.893 119.109 9.784 RESID 67 (A): HA 4.295 4.295 4.333 -0.038 RESID 67 (A): C 177.886 177.886 175.898 1.988 RESID 67 (A): CA 54.049 54.049 52.606 1.443 RESID 67 (A): CB 18.549 18.549 19.717 -1.168 RESID 67 (A): H 8.806 8.806 8.499 0.307 RESID 68 (D): N 116.612 116.612 118.985 -2.373 RESID 68 (D): HA 4.823 4.823 5.001 -0.178 RESID 68 (D): C 173.310 173.310 174.677 -1.367 RESID 68 (D): CA 54.202 54.202 53.599 0.603 RESID 68 (D): CB 40.892 40.892 43.419 -2.527 RESID 68 (D): H 8.759 8.759 8.162 0.597 RESID 69 (F): N 119.640 119.640 121.557 -1.917 RESID 69 (F): HA 5.741 5.741 5.032 0.709 RESID 69 (F): C 173.860 173.860 172.915 0.945 RESID 69 (F): CA 56.192 56.192 56.156 0.036 RESID 69 (F): CB 43.496 43.496 42.880 0.616 RESID 69 (F): H 7.912 7.912 8.098 -0.186 RESID 70 (A): N 130.226 130.226 128.471 1.755 RESID 70 (A): HA 4.321 4.321 4.710 -0.389 RESID 70 (A): C 171.945 171.945 174.221 -2.276 RESID 70 (A): CA 51.573 51.573 50.885 0.688 RESID 70 (A): CB 23.273 23.273 22.516 0.757 RESID 70 (A): H 8.298 8.298 8.507 -0.209 RESID 71 (L): N 122.090 122.090 125.279 -3.189 RESID 71 (L): HA 5.120 5.120 5.037 0.083 RESID 71 (L): C 174.836 174.836 175.184 -0.348 RESID 71 (L): CA 53.348 53.348 53.913 -0.565 RESID 71 (L): CB 46.617 46.617 44.719 1.898 RESID 71 (L): H 7.217 7.217 8.597 -1.380 RESID 72 (I): N 123.189 123.189 125.143 -1.954 RESID 72 (I): HA 4.336 4.336 4.655 -0.319 RESID 72 (I): C 175.377 175.377 174.943 0.434 RESID 72 (I): CA 60.236 60.236 59.810 0.426 RESID 72 (I): CB 42.355 42.355 41.453 0.902 RESID 72 (I): H 8.211 8.211 9.121 -0.910 RESID 73 (G): N 114.189 114.189 114.816 -0.627 RESID 73 (G): C 172.626 172.626 172.726 -0.100 RESID 73 (G): CA 44.213 44.213 43.698 0.515 RESID 73 (G): H 9.202 9.202 8.681 0.521 RESID 74 (I): N 126.577 126.577 125.186 1.391 RESID 74 (I): HA 3.873 3.873 4.543 -0.670 RESID 74 (I): C 174.792 174.792 174.461 0.331 RESID 74 (I): CA 61.660 61.660 60.299 1.361 RESID 74 (I): CB 37.394 37.394 39.251 -1.857 RESID 74 (I): H 9.279 9.279 9.191 0.088 RESID 75 (D): N 129.040 129.040 128.459 0.581 RESID 75 (D): HA 5.213 5.213 5.129 0.084 RESID 75 (D): C 175.696 175.696 176.148 -0.452 RESID 75 (D): CA 52.425 52.425 53.276 -0.851 RESID 75 (D): CB 41.673 41.673 42.829 -1.156 RESID 75 (D): H 8.592 8.592 8.353 0.239 RESID 76 (R): N 128.762 128.762 124.999 3.763 RESID 76 (R): HA 4.346 4.346 4.136 0.210 RESID 76 (R): C 174.562 174.562 177.456 -2.894 RESID 76 (R): CA 58.885 58.885 59.005 -0.120 RESID 76 (R): CB 32.732 32.732 30.551 2.181 RESID 76 (R): H 8.842 8.842 8.037 0.805 RESID 77 (D): N 128.451 128.451 117.488 10.963 RESID 77 (D): HA 4.473 4.473 4.801 -0.328 RESID 77 (D): C 173.969 173.969 175.642 -1.673 RESID 77 (D): CA 56.139 56.139 54.617 1.522 RESID 77 (D): CB 42.541 42.541 40.139 2.402 RESID 77 (D): H 8.256 8.256 8.492 -0.236 RESID 78 (E): N 114.796 114.796 120.188 -5.392 RESID 78 (E): HA 5.060 5.060 4.823 0.237 RESID 78 (E): C 174.225 174.225 174.706 -0.481 RESID 78 (E): CA 54.220 54.220 53.158 1.062 RESID 78 (E): CB 32.842 32.842 29.986 2.856 RESID 78 (E): H 8.010 8.010 7.853 0.157 RESID 79 (P): HA 4.579 4.579 4.644 -0.065 RESID 79 (P): C 177.508 177.508 177.733 -0.225 RESID 79 (P): CA 62.067 62.067 62.168 -0.101 RESID 79 (P): CB 33.096 33.096 32.913 0.184 RESID 80 (L): N 122.209 122.209 121.821 0.388 RESID 80 (L): HA 3.927 3.927 3.880 0.047 RESID 80 (L): C 177.847 177.847 178.818 -0.971 RESID 80 (L): CA 59.188 59.188 59.237 -0.049 RESID 80 (L): CB 42.001 42.001 41.258 0.743 RESID 80 (L): H 8.943 8.943 8.454 0.489 RESID 81 (E): N 115.361 115.361 117.776 -2.415 RESID 81 (E): HA 3.999 3.999 3.955 0.044 RESID 81 (E): C 180.044 180.044 179.182 0.862 RESID 81 (E): CA 60.552 60.552 59.245 1.307 RESID 81 (E): CB 28.723 28.723 28.767 -0.044 RESID 81 (E): H 9.534 9.534 8.960 0.574 RESID 82 (K): N 118.582 118.582 119.639 -1.057 RESID 82 (K): HA 4.183 4.183 4.153 0.030 RESID 82 (K): C 179.226 179.226 179.113 0.113 RESID 82 (K): CA 58.248 58.248 58.270 -0.022 RESID 82 (K): CB 32.912 32.912 32.181 0.731 RESID 82 (K): H 7.332 7.332 7.541 -0.209 RESID 83 (V): N 122.971 122.971 121.104 1.867 RESID 83 (V): HA 3.554 3.554 3.677 -0.123 RESID 83 (V): C 178.331 178.331 178.621 -0.290 RESID 83 (V): CA 67.063 67.063 66.259 0.804 RESID 83 (V): CB 31.497 31.497 31.649 -0.152 RESID 83 (V): H 7.743 7.743 7.788 -0.045 RESID 84 (L): N 119.209 119.209 119.851 -0.642 RESID 84 (L): HA 4.030 4.030 3.980 0.050 RESID 84 (L): C 180.647 180.647 179.105 1.542 RESID 84 (L): CA 57.975 57.975 57.746 0.229 RESID 84 (L): CB 42.010 42.010 40.223 1.787 RESID 84 (L): H 8.706 8.706 8.718 -0.012 RESID 85 (A): N 120.801 120.801 122.153 -1.352 RESID 85 (A): HA 4.198 4.198 4.038 0.160 RESID 85 (A): C 180.253 180.253 179.520 0.733 RESID 85 (A): CA 54.947 54.947 55.047 -0.101 RESID 85 (A): CB 17.973 17.973 18.332 -0.360 RESID 85 (A): H 7.440 7.440 7.711 -0.271 RESID 86 (F): N 123.035 123.035 119.723 3.312 RESID 86 (F): HA 4.905 4.905 4.097 0.808 RESID 86 (F): C 179.015 179.015 176.902 2.113 RESID 86 (F): CA 56.648 56.648 61.045 -4.397 RESID 86 (F): CB 39.249 39.249 39.234 0.015 RESID 86 (F): H 8.040 8.040 8.429 -0.389 RESID 87 (A): N 123.932 123.932 123.089 0.843 RESID 87 (A): HA 3.480 3.480 3.853 -0.373 RESID 87 (A): C 179.800 179.800 178.724 1.076 RESID 87 (A): CA 55.183 55.183 55.083 0.100 RESID 87 (A): CB 17.602 17.602 18.569 -0.967 RESID 87 (A): H 8.453 8.453 8.384 0.069 RESID 88 (K): N 116.535 116.535 115.976 0.559 RESID 88 (K): HA 4.030 4.030 3.965 0.065 RESID 88 (K): C 179.562 179.562 178.598 0.964 RESID 88 (K): CA 59.063 59.063 58.706 0.357 RESID 88 (K): CB 32.466 32.466 32.178 0.288 RESID 88 (K): H 7.664 7.664 7.881 -0.217 RESID 89 (S): N 113.619 113.619 114.598 -0.979 RESID 89 (S): HA 4.271 4.271 4.441 -0.170 RESID 89 (S): C 177.004 177.004 174.492 2.512 RESID 89 (S): CA 61.139 61.139 60.128 1.011 RESID 89 (S): CB 63.327 63.327 63.099 0.228 RESID 89 (S): H 8.417 8.417 7.856 0.561 RESID 90 (T): N 109.601 109.601 110.148 -0.547 RESID 90 (T): HA 4.287 4.287 4.414 -0.127 RESID 90 (T): C 176.074 176.074 174.853 1.221 RESID 90 (T): CA 62.926 62.926 61.189 1.737 RESID 90 (T): CB 70.563 70.563 69.533 1.030 RESID 90 (T): H 7.710 7.710 7.346 0.364 RESID 91 (G): N 110.243 110.243 109.841 0.402 RESID 91 (G): C 174.815 174.815 173.928 0.887 RESID 91 (G): CA 46.042 46.042 45.410 0.632 RESID 91 (G): H 7.609 7.609 7.468 0.141 RESID 92 (V): N 112.099 112.099 121.271 -9.172 RESID 92 (V): HA 4.309 4.309 3.624 0.685 RESID 92 (V): C 178.372 178.372 175.543 2.829 RESID 92 (V): CA 60.696 60.696 63.455 -2.759 RESID 92 (V): CB 32.337 32.337 31.418 0.919 RESID 92 (V): H 7.046 7.046 7.377 -0.331 RESID 93 (T): N 114.289 114.289 118.736 -4.447 RESID 93 (T): HA 4.457 4.457 4.232 0.225 RESID 93 (T): C 175.115 175.115 173.586 1.529 RESID 93 (T): CA 61.280 61.280 61.758 -0.478 RESID 93 (T): CB 70.314 70.314 69.257 1.057 RESID 93 (T): H 10.844 10.844 8.070 2.774 RESID 94 (Y): N 122.050 122.050 120.262 1.788 RESID 94 (Y): HA 3.740 3.740 4.043 -0.303 RESID 94 (Y): C 171.563 171.563 173.238 -1.675 RESID 94 (Y): CA 53.080 53.080 53.122 -0.042 RESID 94 (Y): CB 34.195 34.195 36.296 -2.101 RESID 94 (Y): H 6.391 6.391 6.762 -0.371 RESID 95 (P): HA 4.105 4.105 4.314 -0.209 RESID 95 (P): C 175.152 175.152 175.566 -0.414 RESID 95 (P): CA 63.799 63.799 62.747 1.052 RESID 95 (P): CB 32.919 32.919 32.392 0.527 RESID 96 (L): N 122.325 122.325 122.298 0.027 RESID 96 (L): HA 5.143 5.143 5.369 -0.226 RESID 96 (L): C 176.072 176.072 176.808 -0.736 RESID 96 (L): CA 52.794 52.794 53.342 -0.548 RESID 96 (L): CB 45.567 45.567 45.037 0.530 RESID 96 (L): H 8.256 8.256 7.738 0.518 RESID 97 (G): N 107.295 107.295 108.302 -1.007 RESID 97 (G): C 171.546 171.546 172.132 -0.586 RESID 97 (G): CA 44.069 44.069 43.184 0.884 RESID 97 (G): H 9.177 9.177 9.120 0.057 RESID 98 (L): N 118.550 118.550 118.811 -0.261 RESID 98 (L): HA 4.872 4.872 5.068 -0.196 RESID 98 (L): C 176.132 176.132 175.846 0.286 RESID 98 (L): CA 54.460 54.460 54.370 0.090 RESID 98 (L): CB 43.567 43.567 44.323 -0.756 RESID 98 (L): H 8.106 8.106 8.093 0.013 RESID 99 (D): N 118.061 118.061 122.427 -4.366 RESID 99 (D): HA 5.403 5.403 4.994 0.409 RESID 99 (D): C 175.069 175.069 173.771 1.298 RESID 99 (D): CA 51.057 51.057 50.834 0.223 RESID 99 (D): CB 42.069 42.069 42.386 -0.317 RESID 99 (D): H 8.481 8.481 8.727 -0.246 RESID 100 (P): HA 4.564 4.564 4.319 0.245 RESID 100 (P): C 179.600 179.600 177.091 2.509 RESID 100 (P): CA 64.020 64.020 63.271 0.749 RESID 100 (P): CB 31.455 31.455 31.017 0.438 RESID 101 (G): N 114.780 114.780 112.586 2.194 RESID 101 (G): C 173.600 173.600 174.465 -0.865 RESID 101 (G): CA 46.175 46.175 45.029 1.146 RESID 101 (G): H 9.045 9.045 9.390 -0.345 RESID 102 (A): N 117.089 117.089 120.723 -3.634 RESID 102 (A): HA 4.376 4.376 4.104 0.272 RESID 102 (A): C 175.955 175.955 177.232 -1.277 RESID 102 (A): CA 52.693 52.693 52.902 -0.209 RESID 102 (A): CB 18.256 18.256 17.523 0.733 RESID 102 (A): H 8.257 8.257 8.131 0.126 RESID 103 (D): N 118.691 118.691 118.862 -0.171 RESID 103 (D): HA 4.444 4.444 4.522 -0.078 RESID 103 (D): C 179.021 179.021 177.845 1.176 RESID 103 (D): CA 57.935 57.935 57.154 0.781 RESID 103 (D): CB 41.368 41.368 41.587 -0.220 RESID 103 (D): H 6.739 6.739 8.483 -1.744 RESID 104 (I): N 126.075 126.075 118.947 7.128 RESID 104 (I): HA 3.682 3.682 3.968 -0.286 RESID 104 (I): C 179.321 179.321 177.349 1.972 RESID 104 (I): CA 66.522 66.522 62.927 3.595 RESID 104 (I): CB 36.754 36.754 37.336 -0.581 RESID 104 (I): H 11.476 11.476 8.836 2.640 RESID 105 (F): N 124.513 124.513 119.349 5.164 RESID 105 (F): HA 3.646 3.646 4.158 -0.512 RESID 105 (F): C 177.818 177.818 177.327 0.491 RESID 105 (F): CA 62.948 62.948 60.950 1.998 RESID 105 (F): CB 38.350 38.350 39.559 -1.209 RESID 105 (F): H 9.473 9.473 8.866 0.607 RESID 106 (A): N 115.835 115.835 120.500 -4.665 RESID 106 (A): HA 4.927 4.927 4.563 0.364 RESID 106 (A): C 179.271 179.271 178.254 1.017 RESID 106 (A): CA 52.672 52.672 53.774 -1.102 RESID 106 (A): CB 19.093 19.093 18.586 0.507 RESID 106 (A): H 8.418 8.418 7.623 0.795 RESID 107 (K): N 116.823 116.823 116.319 0.504 RESID 107 (K): HA 4.145 4.145 4.081 0.064 RESID 107 (K): C 176.006 176.006 176.587 -0.581 RESID 107 (K): CA 57.980 57.980 57.591 0.389 RESID 107 (K): CB 33.041 33.041 32.514 0.527 RESID 107 (K): H 8.106 8.106 7.662 0.444 RESID 108 (Y): N 114.793 114.793 115.198 -0.405 RESID 108 (Y): HA 4.311 4.311 4.492 -0.181 RESID 108 (Y): C 176.010 176.010 173.718 2.292 RESID 108 (Y): CA 59.270 59.270 57.850 1.420 RESID 108 (Y): CB 40.965 40.965 40.737 0.228 RESID 108 (Y): H 7.811 7.811 7.406 0.405 RESID 109 (A): N 125.709 125.709 119.015 6.694 RESID 109 (A): HA 4.760 4.760 4.574 0.186 RESID 109 (A): C 174.711 174.711 174.789 -0.078 RESID 109 (A): CA 50.276 50.276 51.202 -0.926 RESID 109 (A): CB 21.924 21.924 20.013 1.911 RESID 109 (A): H 8.595 8.595 7.394 1.201 RESID 110 (L): N 117.834 117.834 118.981 -1.147 RESID 110 (L): HA 4.137 4.137 4.338 -0.201 RESID 110 (L): C 179.153 179.153 177.459 1.694 RESID 110 (L): CA 55.164 55.164 55.032 0.132 RESID 110 (L): CB 42.292 42.292 42.734 -0.442 RESID 110 (L): H 7.814 7.814 8.073 -0.259 RESID 111 (R): N 119.787 119.787 119.273 0.514 RESID 111 (R): HA 3.916 3.916 4.313 -0.397 RESID 111 (R): C 176.962 176.962 177.472 -0.510 RESID 111 (R): CA 60.538 60.538 58.058 2.480 RESID 111 (R): CB 30.424 30.424 30.459 -0.035 RESID 111 (R): H 8.655 8.655 8.626 0.029 RESID 112 (D): N 113.338 113.338 119.496 -6.158 RESID 112 (D): HA 4.662 4.662 4.557 0.105 RESID 112 (D): C 176.387 176.387 177.375 -0.988 RESID 112 (D): CA 52.833 52.833 55.858 -3.025 RESID 112 (D): CB 40.135 40.135 40.734 -0.599 RESID 112 (D): H 8.205 8.205 7.949 0.256 RESID 113 (A): N 122.885 122.885 121.540 1.345 RESID 113 (A): HA 4.347 4.347 4.240 0.107 RESID 113 (A): C 177.740 177.740 177.775 -0.035 RESID 113 (A): CA 51.983 51.983 54.147 -2.164 RESID 113 (A): CB 20.558 20.558 18.155 2.403 RESID 113 (A): H 7.919 7.919 8.488 -0.569 RESID 114 (G): CA 45.480 45.480 45.445 0.035 RESID 115 (I): N 122.165 122.165 119.225 2.940 RESID 115 (I): HA 4.119 4.119 4.015 0.104 RESID 115 (I): CA 60.788 60.788 62.201 -1.413 RESID 115 (I): CB 39.651 39.651 39.156 0.495 RESID 115 (I): H 8.253 8.253 8.393 -0.140 RESID 116 (T): N 110.198 110.198 114.865 -4.667 RESID 116 (T): HA 4.101 4.101 4.579 -0.478 RESID 116 (T): CA 62.947 62.947 62.209 0.738 RESID 116 (T): CB 69.031 69.031 67.957 1.074 RESID 116 (T): H 7.033 7.033 7.713 -0.680 RESID 117 (R): N 130.624 130.624 123.502 7.122 RESID 117 (R): HA 4.997 4.997 4.996 0.001 RESID 117 (R): C 173.296 173.296 174.011 -0.715 RESID 117 (R): CA 56.468 56.468 55.232 1.236 RESID 117 (R): CB 31.949 31.949 33.294 -1.345 RESID 117 (R): H 8.250 8.250 7.825 0.425 RESID 118 (N): N 118.226 118.226 122.374 -4.148 RESID 118 (N): HA 6.127 6.127 5.452 0.675 RESID 118 (N): C 173.805 173.805 174.033 -0.228 RESID 118 (N): CA 51.759 51.759 52.908 -1.149 RESID 118 (N): CB 41.892 41.892 40.861 1.031 RESID 118 (N): H 7.730 7.730 8.612 -0.882 RESID 119 (V): N 120.477 120.477 123.335 -2.858 RESID 119 (V): HA 4.766 4.766 5.353 -0.587 RESID 119 (V): C 173.809 173.809 174.440 -0.631 RESID 119 (V): CA 60.808 60.808 60.450 0.358 RESID 119 (V): CB 35.887 35.887 34.417 1.470 RESID 119 (V): H 9.269 9.269 9.246 0.023 RESID 120 (L): N 128.017 128.017 129.212 -1.195 RESID 120 (L): HA 5.350 5.350 5.074 0.276 RESID 120 (L): C 174.606 174.606 174.670 -0.064 RESID 120 (L): CA 53.563 53.563 53.707 -0.144 RESID 120 (L): CB 46.211 46.211 45.734 0.477 RESID 120 (L): H 8.829 8.829 8.642 0.187 RESID 121 (I): N 131.629 131.629 127.004 4.625 RESID 121 (I): HA 4.799 4.799 4.861 -0.062 RESID 121 (I): C 174.731 174.731 175.423 -0.692 RESID 121 (I): CA 60.450 60.450 60.177 0.273 RESID 121 (I): CB 41.651 41.651 39.777 1.874 RESID 121 (I): H 9.659 9.659 9.270 0.389 RESID 122 (D): N 124.197 124.197 127.586 -3.389 RESID 122 (D): HA 4.513 4.513 4.732 -0.219 RESID 122 (D): C 177.586 177.586 176.756 0.830 RESID 122 (D): CA 52.442 52.442 53.210 -0.768 RESID 122 (D): CB 41.476 41.476 43.345 -1.869 RESID 122 (D): H 9.128 9.128 8.792 0.336 RESID 123 (R): N 113.396 113.396 115.873 -2.477 RESID 123 (R): HA 4.186 4.186 4.353 -0.167 RESID 123 (R): C 178.717 178.717 177.836 0.881 RESID 123 (R): CA 58.243 58.243 58.303 -0.060 RESID 123 (R): CB 30.783 30.783 29.868 0.915 RESID 123 (R): H 7.870 7.870 8.612 -0.742 RESID 124 (E): N 117.427 117.427 118.265 -0.838 RESID 124 (E): HA 4.310 4.310 4.140 0.170 RESID 124 (E): C 176.034 176.034 176.952 -0.918 RESID 124 (E): CA 56.164 56.164 57.451 -1.287 RESID 124 (E): CB 30.541 30.541 30.141 0.400 RESID 124 (E): H 8.155 8.155 8.932 -0.777 RESID 125 (G): N 105.681 105.681 105.505 0.176 RESID 125 (G): C 174.204 174.204 173.389 0.815 RESID 125 (G): CA 45.160 45.160 44.782 0.378 RESID 125 (G): H 8.094 8.094 7.835 0.259 RESID 126 (K): N 122.326 122.326 121.108 1.218 RESID 126 (K): HA 4.647 4.647 5.299 -0.652 RESID 126 (K): C 176.390 176.390 176.368 0.022 RESID 126 (K): CA 55.393 55.393 54.696 0.697 RESID 126 (K): CB 33.569 33.569 34.362 -0.793 RESID 126 (K): H 8.502 8.502 8.968 -0.466 RESID 127 (I): N 121.946 121.946 126.185 -4.239 RESID 127 (I): HA 4.048 4.048 4.348 -0.300 RESID 127 (I): C 177.735 177.735 176.629 1.106 RESID 127 (I): CA 63.200 63.200 62.526 0.674 RESID 127 (I): CB 38.106 38.106 36.932 1.174 RESID 127 (I): H 8.739 8.739 9.097 -0.358 RESID 128 (V): N 122.026 122.026 124.058 -2.032 RESID 128 (V): HA 4.695 4.695 4.284 0.411 RESID 128 (V): C 175.968 175.968 175.252 0.716 RESID 128 (V): CA 61.535 61.535 61.410 0.125 RESID 128 (V): CB 33.996 33.996 32.224 1.772 RESID 128 (V): H 9.397 9.397 8.466 0.931 RESID 129 (K): N 121.635 121.635 121.069 0.566 RESID 129 (K): HA 4.359 4.359 4.543 -0.184 RESID 129 (K): C 172.896 172.896 174.438 -1.542 RESID 129 (K): CA 57.322 57.322 55.345 1.977 RESID 129 (K): CB 36.802 36.802 34.159 2.643 RESID 129 (K): H 7.708 7.708 7.372 0.336 RESID 130 (L): N 126.219 126.219 128.151 -1.932 RESID 130 (L): HA 5.140 5.140 4.801 0.339 RESID 130 (L): C 176.956 176.956 176.807 0.149 RESID 130 (L): CA 53.572 53.572 53.559 0.013 RESID 130 (L): CB 44.700 44.700 40.817 3.883 RESID 130 (L): H 8.301 8.301 8.613 -0.312 RESID 131 (T): N 113.484 113.484 119.423 -5.939 RESID 131 (T): HA 5.136 5.136 4.651 0.485 RESID 131 (T): C 175.492 175.492 174.545 0.947 RESID 131 (T): CA 61.033 61.033 61.124 -0.091 RESID 131 (T): CB 70.922 70.922 71.263 -0.341 RESID 131 (T): H 9.298 9.298 9.082 0.216 RESID 132 (R): HA 5.150 5.150 4.668 0.482 RESID 132 (R): CA 55.585 55.585 55.515 0.070 RESID 132 (R): CB 33.035 33.035 31.364 1.671 RESID 133 (L): N 118.967 118.967 117.102 1.865 RESID 133 (L): HA 4.302 4.302 4.156 0.146 RESID 133 (L): CA 56.200 56.200 55.567 0.633 RESID 133 (L): CB 41.616 41.616 41.898 -0.282 RESID 133 (L): H 8.167 8.167 8.327 -0.160 RESID 134 (Y): N 124.816 124.816 122.346 2.470 RESID 134 (Y): HA 4.963 4.963 4.097 0.866 RESID 134 (Y): CA 57.154 57.154 59.563 -2.409 RESID 134 (Y): CB 38.948 38.948 37.489 1.459 RESID 134 (Y): H 7.805 7.805 8.181 -0.376 RESID 135 (N): HA 4.415 4.415 4.634 -0.219 RESID 135 (N): CA 51.995 51.995 50.820 1.175 RESID 135 (N): CB 40.521 40.521 40.498 0.023 RESID 136 (E): HA 3.694 3.694 3.521 0.173 RESID 136 (E): C 178.797 178.797 178.393 0.404 RESID 136 (E): CA 61.052 61.052 60.373 0.679 RESID 136 (E): CB 29.353 29.353 29.477 -0.124 RESID 137 (E): N 120.717 120.717 118.733 1.984 RESID 137 (E): HA 4.176 4.176 3.999 0.177 RESID 137 (E): C 179.707 179.707 178.933 0.774 RESID 137 (E): CA 59.800 59.800 59.440 0.360 RESID 137 (E): CB 29.284 29.284 28.792 0.492 RESID 137 (E): H 8.364 8.364 7.895 0.469 RESID 138 (E): N 122.448 122.448 120.015 2.433 RESID 138 (E): HA 4.190 4.190 4.111 0.079 RESID 138 (E): C 179.927 179.927 179.521 0.406 RESID 138 (E): CA 59.129 59.129 59.323 -0.194 RESID 138 (E): CB 30.064 30.064 29.566 0.498 RESID 138 (E): H 8.448 8.448 8.172 0.276 RESID 139 (F): N 122.454 122.454 121.818 0.636 RESID 139 (F): HA 4.171 4.171 4.191 -0.020 RESID 139 (F): C 177.370 177.370 176.568 0.802 RESID 139 (F): CA 62.690 62.690 61.402 1.288 RESID 139 (F): CB 39.579 39.579 39.087 0.492 RESID 139 (F): H 8.895 8.895 8.823 0.072 RESID 140 (A): N 120.155 120.155 121.310 -1.155 RESID 140 (A): HA 4.100 4.100 3.813 0.287 RESID 140 (A): C 181.270 181.270 179.455 1.815 RESID 140 (A): CA 55.203 55.203 55.353 -0.150 RESID 140 (A): CB 17.716 17.716 18.030 -0.314 RESID 140 (A): H 8.240 8.240 8.503 -0.263 RESID 141 (S): N 114.095 114.095 114.605 -0.510 RESID 141 (S): HA 4.267 4.267 4.181 0.086 RESID 141 (S): C 176.895 176.895 176.782 0.113 RESID 141 (S): CA 61.291 61.291 61.420 -0.129 RESID 141 (S): CB 62.690 62.690 62.613 0.077 RESID 141 (S): H 7.835 7.835 8.224 -0.389 RESID 142 (L): N 126.764 126.764 123.830 2.934 RESID 142 (L): HA 3.908 3.908 4.064 -0.156 RESID 142 (L): C 176.876 176.876 178.806 -1.930 RESID 142 (L): CA 58.757 58.757 57.894 0.863 RESID 142 (L): CB 41.653 41.653 41.859 -0.206 RESID 142 (L): H 7.833 7.833 7.460 0.373 RESID 143 (V): N 119.066 119.066 118.902 0.164 RESID 143 (V): HA 3.174 3.174 3.484 -0.310 RESID 143 (V): C 178.479 178.479 177.314 1.165 RESID 143 (V): CA 66.864 66.864 66.360 0.504 RESID 143 (V): CB 32.350 32.350 31.670 0.680 RESID 143 (V): H 8.010 8.010 8.168 -0.158 RESID 144 (Q): N 118.170 118.170 118.540 -0.370 RESID 144 (Q): HA 4.028 4.028 3.915 0.113 RESID 144 (Q): C 178.335 178.335 177.774 0.561 RESID 144 (Q): CA 59.591 59.591 59.462 0.129 RESID 144 (Q): CB 32.906 32.906 28.451 4.455 RESID 144 (Q): H 7.935 7.935 7.897 0.038 RESID 145 (Q): N 119.839 119.839 120.036 -0.197 RESID 145 (Q): HA 4.029 4.029 4.050 -0.021 RESID 145 (Q): C 178.686 178.686 178.661 0.025 RESID 145 (Q): CA 59.270 59.270 58.950 0.320 RESID 145 (Q): CB 27.587 27.587 28.528 -0.941 RESID 145 (Q): H 7.986 7.986 7.695 0.291 RESID 146 (I): N 119.900 119.900 120.472 -0.572 RESID 146 (I): HA 3.345 3.345 3.632 -0.287 RESID 146 (I): C 177.393 177.393 178.245 -0.852 RESID 146 (I): CA 66.902 66.902 65.156 1.746 RESID 146 (I): CB 38.281 38.281 37.720 0.561 RESID 146 (I): H 8.171 8.171 8.777 -0.606 RESID 147 (N): N 116.163 116.163 118.086 -1.923 RESID 147 (N): HA 4.196 4.196 4.502 -0.306 RESID 147 (N): C 179.035 179.035 178.088 0.947 RESID 147 (N): CA 56.348 56.348 56.134 0.214 RESID 147 (N): CB 38.062 38.062 38.083 -0.021 RESID 147 (N): H 7.896 7.896 8.321 -0.425 RESID 148 (E): N 118.645 118.645 120.175 -1.530 RESID 148 (E): HA 3.970 3.970 4.225 -0.255 RESID 148 (E): C 179.964 179.964 178.562 1.402 RESID 148 (E): CA 59.340 59.340 58.362 0.978 RESID 148 (E): CB 29.572 29.572 29.185 0.387 RESID 148 (E): H 8.311 8.311 8.136 0.175 RESID 149 (M): N 119.218 119.218 118.194 1.024 RESID 149 (M): HA 4.140 4.140 4.249 -0.109 RESID 149 (M): C 179.419 179.419 177.895 1.524 RESID 149 (M): CA 59.040 59.040 58.001 1.039 RESID 149 (M): CB 35.293 35.293 32.249 3.044 RESID 149 (M): H 8.527 8.527 7.803 0.724 RESID 150 (L): N 118.078 118.078 115.836 2.242 RESID 150 (L): HA 4.245 4.245 4.224 0.021 RESID 150 (L): C 178.141 178.141 178.361 -0.220 RESID 150 (L): CA 55.824 55.824 55.925 -0.101 RESID 150 (L): CB 41.533 41.533 41.581 -0.048 RESID 150 (L): H 7.917 7.917 7.507 0.410 RESID 151 (K): N 120.096 120.096 115.525 4.571 RESID 151 (K): HA 4.181 4.181 4.351 -0.170 RESID 151 (K): C 177.029 177.029 177.046 -0.017 RESID 151 (K): CA 57.490 57.490 55.271 2.219 RESID 151 (K): CB 32.921 32.921 33.270 -0.349 RESID 151 (K): H 7.466 7.466 7.321 0.145 RESID 152 (E): N 120.188 120.188 121.817 -1.629 RESID 152 (E): HA 4.264 4.264 3.726 0.538 RESID 152 (E): C 177.259 177.259 176.706 0.553 RESID 152 (E): CA 57.070 57.070 55.358 1.712 RESID 152 (E): CB 30.385 30.385 27.879 2.506 RESID 152 (E): H 7.820 7.820 7.756 0.064 RESID 153 (G): N 109.046 109.046 111.061 -2.015 RESID 153 (G): C 174.204 174.204 175.317 -1.113 RESID 153 (G): CA 45.327 45.327 44.801 0.526 RESID 153 (G): H 8.278 8.278 8.147 0.131 RESID 158 (H): HA 4.606 4.606 4.562 0.044 RESID 158 (H): C 174.423 174.423 174.684 -0.261 RESID 158 (H): CA 56.235 56.235 56.525 -0.290 RESID 158 (H): CB 31.028 31.028 30.802 0.226 N HA C CA CB H RESID 4 (G): ----- ----- 0.370 1.806 ----- ----- RESID 5 (Y): -8.260 0.376 1.387 1.491 1.409 0.018 RESID 6 (I): -5.189 0.199 0.654 -0.069 0.308 0.589 RESID 7 (V): -6.198 0.458 -1.165 -1.373 -0.680 -0.640 RESID 8 (R): -4.999 -0.017 -0.537 -0.727 1.817 -0.346 RESID 9 (I): -2.916 -0.833 0.342 0.230 -0.321 -0.391 RESID 10 (G): -1.370 ----- 0.234 0.249 ----- 0.104 RESID 11 (E): -1.884 0.083 0.050 -0.771 0.940 -0.015 RESID 12 (M): -4.930 0.127 0.836 -0.901 -0.607 0.001 RESID 13 (A): -1.161 -0.183 0.122 -0.258 -0.588 -0.231 RESID 14 (P): ----- -0.239 -0.040 1.437 0.587 ----- RESID 15 (D): 4.316 0.260 0.826 -0.230 -0.375 0.029 RESID 16 (F): 1.926 0.053 -0.313 -0.728 1.029 0.002 RESID 17 (T): -2.563 -0.162 -0.839 0.541 1.238 0.080 RESID 18 (I): 0.165 0.396 -1.528 -0.014 2.115 0.309 RESID 19 (T): -0.714 0.194 -0.249 -0.389 0.345 0.308 RESID 20 (L): -2.679 0.353 1.740 0.012 -0.515 0.057 RESID 21 (T): -4.165 -0.186 -0.522 -0.383 -0.238 -0.293 RESID 22 (D): -3.100 -0.203 1.514 -0.708 0.793 -0.395 RESID 23 (G): 0.601 ----- 0.874 -0.629 ----- 0.156 RESID 24 (K): 1.343 -0.272 -0.265 2.562 0.270 0.344 RESID 25 (Q): -5.481 0.396 0.782 -0.845 2.149 -0.380 RESID 26 (V): 1.661 -0.136 -0.138 1.276 1.406 0.073 RESID 27 (T): 2.991 0.201 0.785 -0.527 -0.126 0.049 RESID 28 (L): 5.480 -0.117 2.383 1.883 -1.562 -0.005 RESID 29 (S): 1.190 -0.093 1.244 -0.138 -1.560 0.893 RESID 30 (S): 1.924 0.152 -0.041 0.673 -0.384 0.159 RESID 31 (L): 2.653 -0.239 -0.274 0.189 -0.784 0.702 RESID 32 (R): -2.019 0.313 0.914 0.554 1.021 -0.381 RESID 33 (G): 2.001 ----- -0.697 -0.024 ----- 1.020 RESID 34 (K): -1.246 -0.063 -1.242 -0.133 -0.658 0.251 RESID 35 (V): 4.691 -0.489 -0.083 1.419 1.565 0.138 RESID 36 (V): -1.961 0.368 -0.182 -0.620 2.964 -0.120 RESID 37 (M): -2.434 0.223 -0.228 -0.650 0.741 -0.378 RESID 38 (L): -3.201 -0.004 0.693 -0.528 1.272 0.001 RESID 39 (Q): -0.301 0.506 1.090 0.350 -2.030 -0.199 RESID 40 (F): 0.240 -0.028 -0.303 0.878 -0.441 -0.005 RESID 41 (T): 1.012 0.585 -1.673 0.172 0.070 -0.432 RESID 42 (A): -1.252 -0.650 0.965 2.276 0.136 -0.729 RESID 43 (S): -0.983 -1.008 0.768 0.263 0.010 1.034 RESID 44 (W): 0.750 -0.313 0.905 -0.482 0.404 0.014 RESID 45 (C): 2.467 -0.190 0.019 1.057 -0.431 -0.536 RESID 46 (G): ----- ----- ----- 0.323 ----- ----- RESID 47 (V): ----- -0.012 ----- 1.209 0.030 ----- RESID 48 (C): ----- -0.497 1.948 2.950 2.125 ----- RESID 49 (R): -2.224 -0.132 0.958 1.845 1.059 0.051 RESID 50 (K): -0.566 -0.031 -0.117 -0.113 -0.411 -0.266 RESID 51 (E): -2.579 -0.371 0.228 -1.428 0.554 0.218 RESID 52 (M): -1.066 -0.680 -1.534 1.190 2.009 -0.356 RESID 53 (P): ----- -0.046 -0.214 -0.503 0.165 ----- RESID 54 (F): -0.903 0.219 0.378 -1.470 0.044 -0.478 RESID 55 (I): 1.847 -0.285 0.896 0.417 -0.513 -1.094 RESID 56 (E): 1.674 0.146 -1.924 -0.002 0.823 -0.143 RESID 57 (K): -4.495 0.071 -0.191 0.109 1.414 -0.152 RESID 58 (D): -2.894 0.073 -1.621 0.484 -0.347 0.662 RESID 59 (I): -5.435 0.485 -1.412 -1.324 2.066 -0.528 RESID 60 (W): 0.021 0.240 -0.497 0.486 0.082 0.530 RESID 61 (L): -6.449 -0.215 1.041 -0.235 -0.368 1.094 RESID 62 (K): -1.821 -0.062 0.683 -0.841 -0.363 -1.363 RESID 63 (H): -0.291 0.390 1.797 -0.010 1.039 -0.357 RESID 64 (K): 1.569 1.297 0.463 0.612 -1.665 -0.250 RESID 65 (D): -1.825 -0.196 -2.808 0.021 -2.932 -0.189 RESID 66 (N): 3.687 0.415 1.553 -3.536 1.644 -0.250 RESID 67 (A): 9.784 -0.038 1.988 1.443 -1.168 0.307 RESID 68 (D): -2.373 -0.178 -1.367 0.603 -2.527 0.597 RESID 69 (F): -1.917 0.709 0.945 0.036 0.616 -0.186 RESID 70 (A): 1.755 -0.389 -2.276 0.688 0.757 -0.209 RESID 71 (L): -3.189 0.083 -0.348 -0.565 1.898 -1.380 RESID 72 (I): -1.954 -0.319 0.434 0.426 0.902 -0.910 RESID 73 (G): -0.627 ----- -0.100 0.515 ----- 0.521 RESID 74 (I): 1.391 -0.670 0.331 1.361 -1.857 0.088 RESID 75 (D): 0.581 0.084 -0.452 -0.851 -1.156 0.239 RESID 76 (R): 3.763 0.210 -2.894 -0.120 2.181 0.805 RESID 77 (D): 10.963 -0.328 -1.673 1.522 2.402 -0.236 RESID 78 (E): -5.392 0.237 -0.481 1.062 2.856 0.157 RESID 79 (P): ----- -0.065 -0.225 -0.101 0.184 ----- RESID 80 (L): 0.388 0.047 -0.971 -0.049 0.743 0.489 RESID 81 (E): -2.415 0.044 0.862 1.307 -0.044 0.574 RESID 82 (K): -1.057 0.030 0.113 -0.022 0.731 -0.209 RESID 83 (V): 1.867 -0.123 -0.290 0.804 -0.152 -0.045 RESID 84 (L): -0.642 0.050 1.542 0.229 1.787 -0.012 RESID 85 (A): -1.352 0.160 0.733 -0.101 -0.360 -0.271 RESID 86 (F): 3.312 0.808 2.113 -4.397 0.015 -0.389 RESID 87 (A): 0.843 -0.373 1.076 0.100 -0.967 0.069 RESID 88 (K): 0.559 0.065 0.964 0.357 0.288 -0.217 RESID 89 (S): -0.979 -0.170 2.512 1.011 0.228 0.561 RESID 90 (T): -0.547 -0.127 1.221 1.737 1.030 0.364 RESID 91 (G): 0.402 ----- 0.887 0.632 ----- 0.141 RESID 92 (V): -9.172 0.685 2.829 -2.759 0.919 -0.331 RESID 93 (T): -4.447 0.225 1.529 -0.478 1.057 2.774 RESID 94 (Y): 1.788 -0.303 -1.675 -0.042 -2.101 -0.371 RESID 95 (P): ----- -0.209 -0.414 1.052 0.527 ----- RESID 96 (L): 0.027 -0.226 -0.736 -0.548 0.530 0.518 RESID 97 (G): -1.007 ----- -0.586 0.884 ----- 0.057 RESID 98 (L): -0.261 -0.196 0.286 0.090 -0.756 0.013 RESID 99 (D): -4.366 0.409 1.298 0.223 -0.317 -0.246 RESID 100 (P): ----- 0.245 2.509 0.749 0.438 ----- RESID 101 (G): 2.194 ----- -0.865 1.146 ----- -0.345 RESID 102 (A): -3.634 0.272 -1.277 -0.209 0.733 0.126 RESID 103 (D): -0.171 -0.078 1.176 0.781 -0.220 -1.744 RESID 104 (I): 7.128 -0.286 1.972 3.595 -0.581 2.640 RESID 105 (F): 5.164 -0.512 0.491 1.998 -1.209 0.607 RESID 106 (A): -4.665 0.364 1.017 -1.102 0.507 0.795 RESID 107 (K): 0.504 0.064 -0.581 0.389 0.527 0.444 RESID 108 (Y): -0.405 -0.181 2.292 1.420 0.228 0.405 RESID 109 (A): 6.694 0.186 -0.078 -0.926 1.911 1.201 RESID 110 (L): -1.147 -0.201 1.694 0.132 -0.442 -0.259 RESID 111 (R): 0.514 -0.397 -0.510 2.480 -0.035 0.029 RESID 112 (D): -6.158 0.105 -0.988 -3.025 -0.599 0.256 RESID 113 (A): 1.345 0.107 -0.035 -2.164 2.403 -0.569 RESID 114 (G): ----- ----- ----- 0.035 ----- ----- RESID 115 (I): 2.940 0.104 ----- -1.413 0.495 -0.140 RESID 116 (T): -4.667 -0.478 ----- 0.738 1.074 -0.680 RESID 117 (R): 7.122 0.001 -0.715 1.236 -1.345 0.425 RESID 118 (N): -4.148 0.675 -0.228 -1.149 1.031 -0.882 RESID 119 (V): -2.858 -0.587 -0.631 0.358 1.470 0.023 RESID 120 (L): -1.195 0.276 -0.064 -0.144 0.477 0.187 RESID 121 (I): 4.625 -0.062 -0.692 0.273 1.874 0.389 RESID 122 (D): -3.389 -0.219 0.830 -0.768 -1.869 0.336 RESID 123 (R): -2.477 -0.167 0.881 -0.060 0.915 -0.742 RESID 124 (E): -0.838 0.170 -0.918 -1.287 0.400 -0.777 RESID 125 (G): 0.176 ----- 0.815 0.378 ----- 0.259 RESID 126 (K): 1.218 -0.652 0.022 0.697 -0.793 -0.466 RESID 127 (I): -4.239 -0.300 1.106 0.674 1.174 -0.358 RESID 128 (V): -2.032 0.411 0.716 0.125 1.772 0.931 RESID 129 (K): 0.566 -0.184 -1.542 1.977 2.643 0.336 RESID 130 (L): -1.932 0.339 0.149 0.013 3.883 -0.312 RESID 131 (T): -5.939 0.485 0.947 -0.091 -0.341 0.216 RESID 132 (R): ----- 0.482 ----- 0.070 1.671 ----- RESID 133 (L): 1.865 0.146 ----- 0.633 -0.282 -0.160 RESID 134 (Y): 2.470 0.866 ----- -2.409 1.459 -0.376 RESID 135 (N): ----- -0.219 ----- 1.175 0.023 ----- RESID 136 (E): ----- 0.173 0.404 0.679 -0.124 ----- RESID 137 (E): 1.984 0.177 0.774 0.360 0.492 0.469 RESID 138 (E): 2.433 0.079 0.406 -0.194 0.498 0.276 RESID 139 (F): 0.636 -0.020 0.802 1.288 0.492 0.072 RESID 140 (A): -1.155 0.287 1.815 -0.150 -0.314 -0.263 RESID 141 (S): -0.510 0.086 0.113 -0.129 0.077 -0.389 RESID 142 (L): 2.934 -0.156 -1.930 0.863 -0.206 0.373 RESID 143 (V): 0.164 -0.310 1.165 0.504 0.680 -0.158 RESID 144 (Q): -0.370 0.113 0.561 0.129 4.455 0.038 RESID 145 (Q): -0.197 -0.021 0.025 0.320 -0.941 0.291 RESID 146 (I): -0.572 -0.287 -0.852 1.746 0.561 -0.606 RESID 147 (N): -1.923 -0.306 0.947 0.214 -0.021 -0.425 RESID 148 (E): -1.530 -0.255 1.402 0.978 0.387 0.175 RESID 149 (M): 1.024 -0.109 1.524 1.039 3.044 0.724 RESID 150 (L): 2.242 0.021 -0.220 -0.101 -0.048 0.410 RESID 151 (K): 4.571 -0.170 -0.017 2.219 -0.349 0.145 RESID 152 (E): -1.629 0.538 0.553 1.712 2.506 0.064 RESID 153 (G): -2.015 ----- -1.113 0.526 ----- 0.131 RESID 158 (H): ----- 0.044 -0.261 -0.290 0.226 ----- DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 137 Average Difference: 0.430 +/- 3.269 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 164 Average Difference: -0.009 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 142 Average Difference: -0.208 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 152 Average Difference: -0.239 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 140 Average Difference: -0.415 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 137 Average Difference: -0.032 +/- 0.586 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 3.930 3.930 4.329 -0.399 RESID 3 (L): CA 58.669 58.669 54.986 3.683 RESID 3 (L): CB 42.010 42.010 40.286 1.724 RESID 4 (G): C 173.604 173.604 173.902 -0.298 RESID 4 (G): CA 46.072 46.072 45.202 0.870 RESID 5 (Y): N 116.195 116.195 117.714 -1.519 RESID 5 (Y): HA 4.769 4.769 4.728 0.041 RESID 5 (Y): C 177.898 177.898 175.983 1.915 RESID 5 (Y): CA 60.102 60.102 57.138 2.964 RESID 5 (Y): CB 39.615 39.615 41.462 -1.847 RESID 5 (Y): H 7.849 7.849 7.487 0.362 RESID 6 (I): N 115.338 115.338 117.858 -2.520 RESID 6 (I): HA 4.514 4.514 4.429 0.085 RESID 6 (I): C 175.977 175.977 175.028 0.949 RESID 6 (I): CA 61.623 61.623 60.972 0.651 RESID 6 (I): CB 38.270 38.270 37.955 0.315 RESID 6 (I): H 8.687 8.687 8.329 0.358 RESID 7 (V): N 113.122 113.122 120.141 -7.019 RESID 7 (V): HA 4.730 4.730 4.268 0.462 RESID 7 (V): C 174.331 174.331 174.062 0.269 RESID 7 (V): CA 58.867 58.867 59.749 -0.882 RESID 7 (V): CB 34.475 34.475 34.197 0.278 RESID 7 (V): H 6.845 6.845 7.398 -0.553 RESID 8 (R): N 117.597 117.597 122.439 -4.842 RESID 8 (R): HA 4.539 4.539 4.540 -0.001 RESID 8 (R): C 175.618 175.618 175.537 0.081 RESID 8 (R): CA 53.717 53.717 53.987 -0.270 RESID 8 (R): CB 34.126 34.126 32.928 1.198 RESID 8 (R): H 7.978 7.978 8.186 -0.208 RESID 9 (I): N 118.377 118.377 120.228 -1.851 RESID 9 (I): HA 3.465 3.465 4.128 -0.663 RESID 9 (I): C 177.771 177.771 177.409 0.362 RESID 9 (I): CA 62.350 62.350 62.538 -0.188 RESID 9 (I): CB 37.049 37.049 37.819 -0.770 RESID 9 (I): H 8.085 8.085 8.375 -0.290 RESID 10 (G): N 115.204 115.204 114.470 0.734 RESID 10 (G): C 174.235 174.235 174.084 0.151 RESID 10 (G): CA 44.763 44.763 45.172 -0.409 RESID 10 (G): H 9.149 9.149 9.198 -0.049 RESID 11 (E): N 119.157 119.157 120.514 -1.357 RESID 11 (E): HA 4.392 4.392 4.554 -0.162 RESID 11 (E): C 176.729 176.729 175.915 0.814 RESID 11 (E): CA 55.108 55.108 54.869 0.239 RESID 11 (E): CB 31.473 31.473 30.551 0.922 RESID 11 (E): H 7.631 7.631 7.527 0.104 RESID 12 (M): N 119.646 119.646 119.968 -0.322 RESID 12 (M): HA 4.593 4.593 4.760 -0.167 RESID 12 (M): C 177.162 177.162 177.063 0.099 RESID 12 (M): CA 54.475 54.475 53.873 0.602 RESID 12 (M): CB 30.749 30.749 32.259 -1.510 RESID 12 (M): H 8.566 8.566 8.519 0.047 RESID 13 (A): N 129.735 129.735 128.862 0.873 RESID 13 (A): HA 4.293 4.293 4.445 -0.152 RESID 13 (A): C 175.992 175.992 176.116 -0.124 RESID 13 (A): CA 50.676 50.676 50.365 0.311 RESID 13 (A): CB 18.125 18.125 18.761 -0.635 RESID 13 (A): H 8.626 8.626 8.546 0.080 RESID 14 (P): HA 4.253 4.253 4.391 -0.138 RESID 14 (P): C 176.066 176.066 175.777 0.289 RESID 14 (P): CA 63.478 63.478 62.798 0.680 RESID 14 (P): CB 32.987 32.987 32.270 0.717 RESID 15 (D): N 123.075 123.075 122.158 0.917 RESID 15 (D): HA 4.700 4.700 4.412 0.288 RESID 15 (D): C 176.067 176.067 175.744 0.323 RESID 15 (D): CA 53.628 53.628 55.152 -1.524 RESID 15 (D): CB 41.613 41.613 42.134 -0.521 RESID 15 (D): H 8.373 8.373 8.375 -0.002 RESID 16 (F): N 114.256 114.256 116.950 -2.694 RESID 16 (F): HA 4.869 4.869 4.930 -0.061 RESID 16 (F): C 173.028 173.028 173.563 -0.535 RESID 16 (F): CA 56.721 56.721 55.746 0.975 RESID 16 (F): CB 40.560 40.560 42.175 -1.615 RESID 16 (F): H 7.950 7.950 7.541 0.409 RESID 17 (T): N 116.459 116.459 117.867 -1.408 RESID 17 (T): HA 5.244 5.244 5.310 -0.066 RESID 17 (T): C 172.722 172.722 173.887 -1.165 RESID 17 (T): CA 62.061 62.061 62.020 0.041 RESID 17 (T): CB 70.882 70.882 69.310 1.572 RESID 17 (T): H 8.596 8.596 8.586 0.010 RESID 18 (I): N 128.165 128.165 127.995 0.170 RESID 18 (I): HA 4.995 4.995 4.596 0.399 RESID 18 (I): C 172.309 172.309 173.949 -1.640 RESID 18 (I): CA 59.123 59.123 59.210 -0.087 RESID 18 (I): CB 43.984 43.984 41.957 2.027 RESID 18 (I): H 9.574 9.574 9.119 0.455 RESID 19 (T): N 124.473 124.473 124.067 0.406 RESID 19 (T): HA 4.821 4.821 4.660 0.161 RESID 19 (T): C 174.104 174.104 174.479 -0.375 RESID 19 (T): CA 62.316 62.316 63.091 -0.775 RESID 19 (T): CB 69.287 69.287 68.886 0.401 RESID 19 (T): H 9.081 9.081 8.799 0.282 RESID 20 (L): N 125.167 125.167 126.753 -1.586 RESID 20 (L): HA 5.082 5.082 4.863 0.219 RESID 20 (L): C 181.023 181.023 179.524 1.499 RESID 20 (L): CA 54.191 54.191 54.500 -0.309 RESID 20 (L): CB 42.219 42.219 42.838 -0.619 RESID 20 (L): H 9.227 9.227 9.158 0.069 RESID 21 (T): N 109.887 109.887 113.801 -3.914 RESID 21 (T): HA 3.831 3.831 4.093 -0.262 RESID 21 (T): C 174.716 174.716 174.942 -0.226 RESID 21 (T): CA 64.992 64.992 65.517 -0.526 RESID 21 (T): CB 68.529 68.529 68.383 0.146 RESID 21 (T): H 8.603 8.603 8.522 0.081 RESID 22 (D): N 117.311 117.311 117.946 -0.635 RESID 22 (D): HA 4.594 4.594 4.644 -0.050 RESID 22 (D): C 177.771 177.771 176.888 0.883 RESID 22 (D): CA 53.173 53.173 53.466 -0.293 RESID 22 (D): CB 40.449 40.449 40.127 0.322 RESID 22 (D): H 7.530 7.530 7.739 -0.209 RESID 23 (G): N 108.847 108.847 109.233 -0.386 RESID 23 (G): C 174.806 174.806 174.008 0.798 RESID 23 (G): CA 45.028 45.028 45.029 -0.001 RESID 23 (G): H 8.203 8.203 8.003 0.200 RESID 24 (K): N 122.092 122.092 122.470 -0.378 RESID 24 (K): HA 4.267 4.267 4.304 -0.037 RESID 24 (K): C 175.350 175.350 176.004 -0.654 RESID 24 (K): CA 57.060 57.060 55.832 1.228 RESID 24 (K): CB 33.271 33.271 32.820 0.451 RESID 24 (K): H 7.881 7.881 7.732 0.149 RESID 25 (Q): N 119.585 119.585 125.825 -6.240 RESID 25 (Q): HA 5.561 5.561 4.879 0.682 RESID 25 (Q): C 176.631 176.631 175.764 0.867 RESID 25 (Q): CA 54.572 54.572 55.510 -0.938 RESID 25 (Q): CB 31.621 31.621 29.302 2.319 RESID 25 (Q): H 8.365 8.365 8.729 -0.364 RESID 26 (V): N 123.115 123.115 122.621 0.494 RESID 26 (V): HA 4.466 4.466 4.551 -0.085 RESID 26 (V): C 174.390 174.390 174.479 -0.089 RESID 26 (V): CA 61.142 61.142 59.462 1.680 RESID 26 (V): CB 35.962 35.962 33.991 1.971 RESID 26 (V): H 9.069 9.069 9.202 -0.133 RESID 27 (T): N 122.509 122.509 119.218 3.291 RESID 27 (T): HA 5.437 5.437 5.047 0.390 RESID 27 (T): C 176.330 176.330 175.770 0.560 RESID 27 (T): CA 60.068 60.068 60.603 -0.535 RESID 27 (T): CB 70.655 70.655 70.890 -0.235 RESID 27 (T): H 8.256 8.256 8.211 0.045 RESID 28 (L): N 131.816 131.816 126.507 5.309 RESID 28 (L): HA 3.607 3.607 3.682 -0.075 RESID 28 (L): C 180.093 180.093 178.381 1.712 RESID 28 (L): CA 59.264 59.264 58.084 1.179 RESID 28 (L): CB 39.396 39.396 41.771 -2.375 RESID 28 (L): H 8.311 8.311 8.479 -0.169 RESID 29 (S): N 114.727 114.727 114.065 0.662 RESID 29 (S): HA 4.003 4.003 4.183 -0.180 RESID 29 (S): C 177.762 177.762 176.730 1.032 RESID 29 (S): CA 60.896 60.896 61.687 -0.791 RESID 29 (S): CB 61.091 61.091 62.635 -1.544 RESID 29 (S): H 9.491 9.491 9.113 0.378 RESID 30 (S): N 119.100 119.100 117.394 1.706 RESID 30 (S): HA 4.476 4.476 4.374 0.102 RESID 30 (S): C 175.104 175.104 174.357 0.747 RESID 30 (S): CA 60.661 60.661 60.327 0.334 RESID 30 (S): CB 63.174 63.174 63.080 0.094 RESID 30 (S): H 7.878 7.878 7.624 0.254 RESID 31 (L): N 121.415 121.415 121.072 0.343 RESID 31 (L): HA 4.258 4.258 4.517 -0.259 RESID 31 (L): C 175.710 175.710 175.654 0.056 RESID 31 (L): CA 53.804 53.804 53.472 0.332 RESID 31 (L): CB 41.285 41.285 42.563 -1.278 RESID 31 (L): H 8.026 8.026 7.412 0.614 RESID 32 (R): N 119.061 119.061 120.299 -1.238 RESID 32 (R): HA 4.411 4.411 4.140 0.271 RESID 32 (R): C 177.585 177.585 177.044 0.541 RESID 32 (R): CA 57.590 57.590 56.762 0.828 RESID 32 (R): CB 29.497 29.497 30.478 -0.981 RESID 32 (R): H 6.788 6.788 7.142 -0.354 RESID 33 (G): N 114.033 114.033 109.458 4.575 RESID 33 (G): C 173.456 173.456 173.130 0.326 RESID 33 (G): CA 44.684 44.684 45.000 -0.316 RESID 33 (G): H 9.120 9.120 8.663 0.457 RESID 34 (K): N 120.270 120.270 120.259 0.011 RESID 34 (K): HA 4.606 4.606 4.626 -0.020 RESID 34 (K): C 175.350 175.350 175.963 -0.613 RESID 34 (K): CA 54.786 54.786 54.261 0.525 RESID 34 (K): CB 34.125 34.125 35.060 -0.935 RESID 34 (K): H 8.146 8.146 7.188 0.958 RESID 35 (V): N 122.059 122.059 116.880 5.179 RESID 35 (V): HA 4.020 4.020 4.435 -0.415 RESID 35 (V): C 174.699 174.699 174.675 0.024 RESID 35 (V): CA 63.108 63.108 62.201 0.907 RESID 35 (V): CB 33.022 33.022 32.126 0.896 RESID 35 (V): H 8.757 8.757 8.200 0.557 RESID 36 (V): N 125.815 125.815 126.882 -1.067 RESID 36 (V): HA 4.856 4.856 4.519 0.337 RESID 36 (V): C 174.622 174.622 174.640 -0.018 RESID 36 (V): CA 60.078 60.078 60.407 -0.329 RESID 36 (V): CB 35.605 35.605 33.585 2.020 RESID 36 (V): H 8.485 8.485 8.664 -0.179 RESID 37 (M): N 126.478 126.478 127.827 -1.349 RESID 37 (M): HA 5.383 5.383 4.955 0.428 RESID 37 (M): C 173.473 173.473 173.729 -0.256 RESID 37 (M): CA 53.661 53.661 53.602 0.059 RESID 37 (M): CB 35.948 35.948 34.930 1.018 RESID 37 (M): H 8.694 8.694 8.905 -0.211 RESID 38 (L): N 124.275 124.275 125.806 -1.531 RESID 38 (L): HA 5.100 5.100 5.093 0.007 RESID 38 (L): C 175.828 175.828 174.741 1.087 RESID 38 (L): CA 52.144 52.144 53.307 -1.163 RESID 38 (L): CB 42.898 42.898 44.853 -1.955 RESID 38 (L): H 9.181 9.181 9.234 -0.053 RESID 39 (Q): N 124.390 124.390 123.643 0.747 RESID 39 (Q): HA 5.369 5.369 4.953 0.416 RESID 39 (Q): C 175.696 175.696 174.474 1.222 RESID 39 (Q): CA 54.025 54.025 53.853 0.172 RESID 39 (Q): CB 28.735 28.735 31.560 -2.825 RESID 39 (Q): H 8.325 8.325 8.459 -0.134 RESID 40 (F): N 128.800 128.800 129.114 -0.314 RESID 40 (F): HA 5.182 5.182 5.607 -0.425 RESID 40 (F): C 175.432 175.432 175.618 -0.186 RESID 40 (F): CA 59.370 59.370 57.681 1.689 RESID 40 (F): CB 39.256 39.256 39.565 -0.309 RESID 40 (F): H 8.899 8.899 9.526 -0.627 RESID 41 (T): N 117.616 117.616 118.575 -0.959 RESID 41 (T): HA 5.274 5.274 4.722 0.552 RESID 41 (T): C 170.795 170.795 172.386 -1.591 RESID 41 (T): CA 59.448 59.448 59.629 -0.180 RESID 41 (T): CB 70.892 70.892 71.302 -0.410 RESID 41 (T): H 8.589 8.589 9.105 -0.516 RESID 42 (A): N 122.005 122.005 121.461 0.544 RESID 42 (A): HA 4.162 4.162 4.936 -0.774 RESID 42 (A): C 177.618 177.618 175.780 1.838 RESID 42 (A): CA 52.454 52.454 50.811 1.643 RESID 42 (A): CB 20.704 20.704 20.588 0.116 RESID 42 (A): H 7.201 7.201 7.611 -0.410 RESID 43 (S): N 117.426 117.426 114.344 3.082 RESID 43 (S): HA 1.542 1.542 2.749 -1.207 RESID 43 (S): C 174.845 174.845 175.115 -0.270 RESID 43 (S): CA 60.202 60.202 59.356 0.846 RESID 43 (S): CB 63.040 63.040 63.413 -0.373 RESID 43 (S): H 9.472 9.472 8.999 0.473 RESID 44 (W): N 116.512 116.512 118.385 -1.873 RESID 44 (W): HA 4.495 4.495 4.991 -0.496 RESID 44 (W): C 176.297 176.297 175.343 0.954 RESID 44 (W): CA 53.405 53.405 54.910 -1.504 RESID 44 (W): CB 29.450 29.450 28.975 0.475 RESID 44 (W): H 6.345 6.345 7.198 -0.853 RESID 45 (C): N 125.015 125.015 118.520 6.495 RESID 45 (C): HA 4.501 4.501 4.586 -0.085 RESID 45 (C): C 176.409 176.409 176.100 0.309 RESID 45 (C): CA 58.904 58.904 57.757 1.147 RESID 45 (C): CB 28.203 28.203 28.606 -0.403 RESID 45 (C): H 6.982 6.982 6.838 0.144 RESID 46 (G): CA 47.225 47.225 46.195 1.030 RESID 47 (V): HA 3.804 3.804 3.914 -0.110 RESID 47 (V): CA 66.661 66.661 65.543 1.118 RESID 47 (V): CB 31.506 31.506 31.308 0.198 RESID 48 (C): HA 3.875 3.875 4.482 -0.607 RESID 48 (C): C 177.961 177.961 176.255 1.706 RESID 48 (C): CA 65.053 65.053 62.140 2.913 RESID 48 (C): CB 28.741 28.741 26.077 2.664 RESID 49 (R): N 115.039 115.039 117.203 -2.164 RESID 49 (R): HA 3.898 3.898 4.037 -0.139 RESID 49 (R): C 177.871 177.871 176.860 1.011 RESID 49 (R): CA 59.837 59.837 58.229 1.608 RESID 49 (R): CB 30.585 30.585 29.343 1.242 RESID 49 (R): H 7.658 7.658 7.665 -0.007 RESID 50 (K): N 117.909 117.909 117.595 0.314 RESID 50 (K): HA 4.098 4.098 4.250 -0.152 RESID 50 (K): C 177.723 177.723 177.981 -0.258 RESID 50 (K): CA 58.198 58.198 58.209 -0.011 RESID 50 (K): CB 32.803 32.803 33.345 -0.542 RESID 50 (K): H 7.385 7.385 7.779 -0.394 RESID 51 (E): N 117.196 117.196 120.051 -2.855 RESID 51 (E): HA 3.453 3.453 3.697 -0.244 RESID 51 (E): C 179.194 179.194 178.884 0.310 RESID 51 (E): CA 57.754 57.754 59.359 -1.605 RESID 51 (E): CB 29.825 29.825 29.215 0.610 RESID 51 (E): H 7.764 7.764 7.495 0.269 RESID 52 (M): N 118.785 118.785 118.054 0.731 RESID 52 (M): HA 3.979 3.979 4.743 -0.764 RESID 52 (M): C 174.346 174.346 175.336 -0.990 RESID 52 (M): CA 62.384 62.384 60.467 1.917 RESID 52 (M): CB 32.805 32.805 30.446 2.359 RESID 52 (M): H 8.100 8.100 8.761 -0.661 RESID 53 (P): HA 4.299 4.299 4.252 0.047 RESID 53 (P): C 179.242 179.242 179.221 0.021 RESID 53 (P): CA 65.708 65.708 66.293 -0.585 RESID 53 (P): CB 31.570 31.570 31.293 0.277 RESID 54 (F): N 116.067 116.067 117.040 -0.973 RESID 54 (F): HA 4.372 4.372 4.157 0.215 RESID 54 (F): C 178.283 178.283 178.100 0.183 RESID 54 (F): CA 61.249 61.249 62.736 -1.487 RESID 54 (F): CB 38.366 38.366 38.233 0.133 RESID 54 (F): H 7.251 7.251 7.680 -0.429 RESID 55 (I): N 122.051 122.051 119.897 2.154 RESID 55 (I): HA 3.746 3.746 3.906 -0.160 RESID 55 (I): C 179.005 179.005 177.946 1.059 RESID 55 (I): CA 66.678 66.678 65.959 0.719 RESID 55 (I): CB 37.449 37.449 37.743 -0.294 RESID 55 (I): H 7.935 7.935 9.150 -1.215 RESID 56 (E): N 120.941 120.941 120.717 0.224 RESID 56 (E): HA 4.578 4.578 4.235 0.343 RESID 56 (E): C 177.034 177.034 178.645 -1.611 RESID 56 (E): CA 59.607 59.607 60.203 -0.597 RESID 56 (E): CB 29.640 29.640 29.277 0.363 RESID 56 (E): H 8.657 8.657 8.762 -0.105 RESID 57 (K): N 114.712 114.712 118.107 -3.395 RESID 57 (K): HA 4.165 4.165 4.148 0.017 RESID 57 (K): C 177.831 177.831 178.517 -0.686 RESID 57 (K): CA 59.905 59.905 59.183 0.722 RESID 57 (K): CB 33.873 33.873 32.532 1.341 RESID 57 (K): H 7.719 7.719 7.870 -0.151 RESID 58 (D): N 114.953 114.953 117.361 -2.408 RESID 58 (D): HA 4.843 4.843 4.803 0.040 RESID 58 (D): C 176.515 176.515 178.778 -2.263 RESID 58 (D): CA 56.125 56.125 56.045 0.080 RESID 58 (D): CB 42.087 42.087 42.683 -0.596 RESID 58 (D): H 8.783 8.783 8.484 0.299 RESID 59 (I): N 115.807 115.807 121.461 -5.654 RESID 59 (I): HA 4.268 4.268 4.086 0.182 RESID 59 (I): C 176.369 176.369 177.526 -1.157 RESID 59 (I): CA 63.757 63.757 64.849 -1.092 RESID 59 (I): CB 40.396 40.396 38.752 1.645 RESID 59 (I): H 7.455 7.455 8.065 -0.610 RESID 60 (W): N 120.937 120.937 121.109 -0.172 RESID 60 (W): HA 4.727 4.727 4.480 0.247 RESID 60 (W): C 177.428 177.428 177.959 -0.531 RESID 60 (W): CA 60.644 60.644 59.977 0.667 RESID 60 (W): CB 30.907 30.907 31.183 -0.276 RESID 60 (W): H 9.012 9.012 8.610 0.402 RESID 61 (L): N 113.624 113.624 118.245 -4.621 RESID 61 (L): HA 3.572 3.572 3.715 -0.143 RESID 61 (L): C 179.473 179.473 178.388 1.085 RESID 61 (L): CA 57.569 57.569 58.032 -0.463 RESID 61 (L): CB 41.040 41.040 41.545 -0.506 RESID 61 (L): H 9.210 9.210 8.642 0.568 RESID 62 (K): N 112.991 112.991 115.039 -2.048 RESID 62 (K): HA 3.889 3.889 3.945 -0.056 RESID 62 (K): C 178.111 178.111 177.384 0.727 RESID 62 (K): CA 56.667 56.667 57.533 -0.866 RESID 62 (K): CB 31.651 31.651 32.239 -0.588 RESID 62 (K): H 6.216 6.216 7.489 -1.273 RESID 63 (H): N 114.656 114.656 115.290 -0.634 RESID 63 (H): HA 4.943 4.943 4.604 0.339 RESID 63 (H): C 177.057 177.057 174.793 2.264 RESID 63 (H): CA 56.133 56.133 55.610 0.523 RESID 63 (H): CB 33.235 33.235 31.395 1.840 RESID 63 (H): H 7.067 7.067 7.528 -0.461 RESID 64 (K): N 119.155 119.155 119.887 -0.732 RESID 64 (K): HA 3.513 3.513 3.612 -0.099 RESID 64 (K): C 177.074 177.074 176.409 0.665 RESID 64 (K): CA 59.166 59.166 59.158 0.008 RESID 64 (K): CB 28.740 28.740 31.343 -2.603 RESID 64 (K): H 8.114 8.114 7.677 0.437 RESID 65 (D): N 117.882 117.882 116.883 0.999 RESID 65 (D): HA 4.714 4.714 4.429 0.285 RESID 65 (D): C 175.195 175.195 176.934 -1.739 RESID 65 (D): CA 54.204 54.204 55.684 -1.480 RESID 65 (D): CB 40.564 40.564 40.872 -0.308 RESID 65 (D): H 7.963 7.963 8.049 -0.086 RESID 66 (N): N 122.091 122.091 116.801 5.290 RESID 66 (N): HA 4.659 4.659 4.412 0.247 RESID 66 (N): C 176.046 176.046 174.592 1.454 RESID 66 (N): CA 52.799 52.799 54.248 -1.450 RESID 66 (N): CB 39.054 39.054 38.448 0.606 RESID 66 (N): H 8.184 8.184 8.094 0.090 RESID 67 (A): N 128.893 128.893 121.069 7.824 RESID 67 (A): HA 4.295 4.295 4.365 -0.070 RESID 67 (A): C 177.886 177.886 176.172 1.714 RESID 67 (A): CA 54.049 54.049 53.615 0.434 RESID 67 (A): CB 18.549 18.549 20.008 -1.459 RESID 67 (A): H 8.806 8.806 8.310 0.496 RESID 68 (D): N 116.612 116.612 117.622 -1.010 RESID 68 (D): HA 4.823 4.823 4.907 -0.084 RESID 68 (D): C 173.310 173.310 174.180 -0.870 RESID 68 (D): CA 54.202 54.202 53.990 0.212 RESID 68 (D): CB 40.892 40.892 42.329 -1.437 RESID 68 (D): H 8.759 8.759 8.083 0.676 RESID 69 (F): N 119.640 119.640 122.477 -2.837 RESID 69 (F): HA 5.741 5.741 5.032 0.709 RESID 69 (F): C 173.860 173.860 173.626 0.234 RESID 69 (F): CA 56.192 56.192 56.666 -0.474 RESID 69 (F): CB 43.496 43.496 42.135 1.361 RESID 69 (F): H 7.912 7.912 7.727 0.185 RESID 70 (A): N 130.226 130.226 130.961 -0.735 RESID 70 (A): HA 4.321 4.321 4.874 -0.553 RESID 70 (A): C 171.945 171.945 174.598 -2.653 RESID 70 (A): CA 51.573 51.573 50.237 1.336 RESID 70 (A): CB 23.273 23.273 22.839 0.434 RESID 70 (A): H 8.298 8.298 8.679 -0.381 RESID 71 (L): N 122.090 122.090 123.729 -1.639 RESID 71 (L): HA 5.120 5.120 5.172 -0.052 RESID 71 (L): C 174.836 174.836 175.063 -0.227 RESID 71 (L): CA 53.348 53.348 54.247 -0.899 RESID 71 (L): CB 46.617 46.617 45.321 1.296 RESID 71 (L): H 7.217 7.217 8.625 -1.408 RESID 72 (I): N 123.189 123.189 124.996 -1.807 RESID 72 (I): HA 4.336 4.336 4.683 -0.347 RESID 72 (I): C 175.377 175.377 174.883 0.494 RESID 72 (I): CA 60.236 60.236 59.801 0.435 RESID 72 (I): CB 42.355 42.355 41.875 0.480 RESID 72 (I): H 8.211 8.211 9.182 -0.971 RESID 73 (G): N 114.189 114.189 114.556 -0.367 RESID 73 (G): C 172.626 172.626 172.588 0.038 RESID 73 (G): CA 44.213 44.213 43.607 0.606 RESID 73 (G): H 9.202 9.202 8.607 0.595 RESID 74 (I): N 126.577 126.577 125.522 1.055 RESID 74 (I): HA 3.873 3.873 4.931 -1.058 RESID 74 (I): C 174.792 174.792 174.332 0.460 RESID 74 (I): CA 61.660 61.660 60.049 1.611 RESID 74 (I): CB 37.394 37.394 40.773 -3.378 RESID 74 (I): H 9.279 9.279 9.136 0.143 RESID 75 (D): N 129.040 129.040 127.115 1.925 RESID 75 (D): HA 5.213 5.213 5.406 -0.193 RESID 75 (D): C 175.696 175.696 177.093 -1.397 RESID 75 (D): CA 52.425 52.425 53.089 -0.664 RESID 75 (D): CB 41.673 41.673 43.929 -2.256 RESID 75 (D): H 8.592 8.592 8.772 -0.180 RESID 76 (R): N 128.762 128.762 124.568 4.194 RESID 76 (R): HA 4.346 4.346 4.063 0.283 RESID 76 (R): C 174.562 174.562 176.161 -1.599 RESID 76 (R): CA 58.885 58.885 58.855 0.030 RESID 76 (R): CB 32.732 32.732 30.764 1.968 RESID 76 (R): H 8.842 8.842 8.408 0.434 RESID 77 (D): N 128.451 128.451 114.108 14.343 RESID 77 (D): HA 4.473 4.473 5.121 -0.648 RESID 77 (D): C 173.969 173.969 176.241 -2.272 RESID 77 (D): CA 56.139 56.139 54.733 1.406 RESID 77 (D): CB 42.541 42.541 44.151 -1.611 RESID 77 (D): H 8.256 8.256 8.718 -0.462 RESID 78 (E): N 114.796 114.796 122.135 -7.339 RESID 78 (E): HA 5.060 5.060 4.479 0.581 RESID 78 (E): C 174.225 174.225 174.533 -0.308 RESID 78 (E): CA 54.220 54.220 55.449 -1.229 RESID 78 (E): CB 32.842 32.842 29.687 3.155 RESID 78 (E): H 8.010 8.010 8.682 -0.672 RESID 79 (P): HA 4.579 4.579 4.478 0.101 RESID 79 (P): C 177.508 177.508 177.674 -0.166 RESID 79 (P): CA 62.067 62.067 62.381 -0.314 RESID 79 (P): CB 33.096 33.096 32.607 0.489 RESID 80 (L): N 122.209 122.209 120.821 1.388 RESID 80 (L): HA 3.927 3.927 3.924 0.003 RESID 80 (L): C 177.847 177.847 178.769 -0.922 RESID 80 (L): CA 59.188 59.188 59.684 -0.496 RESID 80 (L): CB 42.001 42.001 40.945 1.056 RESID 80 (L): H 8.943 8.943 8.449 0.494 RESID 81 (E): N 115.361 115.361 118.590 -3.229 RESID 81 (E): HA 3.999 3.999 4.103 -0.104 RESID 81 (E): C 180.044 180.044 178.679 1.365 RESID 81 (E): CA 60.552 60.552 59.303 1.250 RESID 81 (E): CB 28.723 28.723 28.141 0.582 RESID 81 (E): H 9.534 9.534 8.774 0.760 RESID 82 (K): N 118.582 118.582 118.984 -0.402 RESID 82 (K): HA 4.183 4.183 4.131 0.052 RESID 82 (K): C 179.226 179.226 178.972 0.254 RESID 82 (K): CA 58.248 58.248 59.191 -0.942 RESID 82 (K): CB 32.912 32.912 31.905 1.007 RESID 82 (K): H 7.332 7.332 8.058 -0.726 RESID 83 (V): N 122.971 122.971 120.983 1.988 RESID 83 (V): HA 3.554 3.554 3.784 -0.230 RESID 83 (V): C 178.331 178.331 178.334 -0.003 RESID 83 (V): CA 67.063 67.063 66.742 0.321 RESID 83 (V): CB 31.497 31.497 31.547 -0.050 RESID 83 (V): H 7.743 7.743 8.224 -0.481 RESID 84 (L): N 119.209 119.209 120.493 -1.284 RESID 84 (L): HA 4.030 4.030 3.984 0.046 RESID 84 (L): C 180.647 180.647 179.131 1.516 RESID 84 (L): CA 57.975 57.975 57.989 -0.014 RESID 84 (L): CB 42.010 42.010 40.242 1.768 RESID 84 (L): H 8.706 8.706 8.820 -0.114 RESID 85 (A): N 120.801 120.801 122.183 -1.382 RESID 85 (A): HA 4.198 4.198 4.036 0.162 RESID 85 (A): C 180.253 180.253 179.336 0.917 RESID 85 (A): CA 54.947 54.947 55.121 -0.174 RESID 85 (A): CB 17.973 17.973 18.325 -0.352 RESID 85 (A): H 7.440 7.440 8.154 -0.714 RESID 86 (F): N 123.035 123.035 120.429 2.606 RESID 86 (F): HA 4.905 4.905 4.073 0.832 RESID 86 (F): C 179.015 179.015 177.926 1.089 RESID 86 (F): CA 56.648 56.648 61.283 -4.635 RESID 86 (F): CB 39.249 39.249 39.065 0.184 RESID 86 (F): H 8.040 8.040 8.057 -0.017 RESID 87 (A): N 123.932 123.932 122.253 1.679 RESID 87 (A): HA 3.480 3.480 3.804 -0.324 RESID 87 (A): C 179.800 179.800 179.485 0.315 RESID 87 (A): CA 55.183 55.183 54.767 0.416 RESID 87 (A): CB 17.602 17.602 18.214 -0.612 RESID 87 (A): H 8.453 8.453 8.716 -0.263 RESID 88 (K): N 116.535 116.535 117.995 -1.460 RESID 88 (K): HA 4.030 4.030 3.964 0.066 RESID 88 (K): C 179.562 179.562 178.433 1.129 RESID 88 (K): CA 59.063 59.063 59.050 0.013 RESID 88 (K): CB 32.466 32.466 32.192 0.274 RESID 88 (K): H 7.664 7.664 8.254 -0.590 RESID 89 (S): N 113.619 113.619 112.405 1.214 RESID 89 (S): HA 4.271 4.271 4.405 -0.134 RESID 89 (S): C 177.004 177.004 174.501 2.503 RESID 89 (S): CA 61.139 61.139 59.520 1.619 RESID 89 (S): CB 63.327 63.327 63.606 -0.279 RESID 89 (S): H 8.417 8.417 7.657 0.760 RESID 90 (T): N 109.601 109.601 109.679 -0.078 RESID 90 (T): HA 4.287 4.287 4.438 -0.151 RESID 90 (T): C 176.074 176.074 174.871 1.203 RESID 90 (T): CA 62.926 62.926 60.841 2.085 RESID 90 (T): CB 70.563 70.563 70.419 0.144 RESID 90 (T): H 7.710 7.710 7.633 0.077 RESID 91 (G): N 110.243 110.243 111.654 -1.411 RESID 91 (G): C 174.815 174.815 173.841 0.974 RESID 91 (G): CA 46.042 46.042 45.377 0.665 RESID 91 (G): H 7.609 7.609 7.611 -0.002 RESID 92 (V): N 112.099 112.099 122.428 -10.329 RESID 92 (V): HA 4.309 4.309 3.507 0.802 RESID 92 (V): C 178.372 178.372 176.512 1.860 RESID 92 (V): CA 60.696 60.696 63.071 -2.375 RESID 92 (V): CB 32.337 32.337 29.657 2.680 RESID 92 (V): H 7.046 7.046 7.767 -0.721 RESID 93 (T): N 114.289 114.289 115.329 -1.040 RESID 93 (T): HA 4.457 4.457 4.286 0.171 RESID 93 (T): C 175.115 175.115 174.841 0.274 RESID 93 (T): CA 61.280 61.280 61.990 -0.710 RESID 93 (T): CB 70.314 70.314 70.274 0.040 RESID 93 (T): H 10.844 10.844 8.636 2.208 RESID 94 (Y): N 122.050 122.050 121.322 0.728 RESID 94 (Y): HA 3.740 3.740 4.286 -0.546 RESID 94 (Y): C 171.563 171.563 173.402 -1.839 RESID 94 (Y): CA 53.080 53.080 52.979 0.101 RESID 94 (Y): CB 34.195 34.195 36.380 -2.185 RESID 94 (Y): H 6.391 6.391 6.817 -0.426 RESID 95 (P): HA 4.105 4.105 4.311 -0.206 RESID 95 (P): C 175.152 175.152 175.607 -0.455 RESID 95 (P): CA 63.799 63.799 62.849 0.950 RESID 95 (P): CB 32.919 32.919 32.280 0.639 RESID 96 (L): N 122.325 122.325 122.941 -0.616 RESID 96 (L): HA 5.143 5.143 5.249 -0.106 RESID 96 (L): C 176.072 176.072 176.492 -0.420 RESID 96 (L): CA 52.794 52.794 53.424 -0.630 RESID 96 (L): CB 45.567 45.567 45.250 0.317 RESID 96 (L): H 8.256 8.256 8.374 -0.118 RESID 97 (G): N 107.295 107.295 107.858 -0.563 RESID 97 (G): C 171.546 171.546 172.329 -0.783 RESID 97 (G): CA 44.069 44.069 43.579 0.490 RESID 97 (G): H 9.177 9.177 9.154 0.023 RESID 98 (L): N 118.550 118.550 118.641 -0.091 RESID 98 (L): HA 4.872 4.872 4.839 0.033 RESID 98 (L): C 176.132 176.132 174.540 1.592 RESID 98 (L): CA 54.460 54.460 53.756 0.704 RESID 98 (L): CB 43.567 43.567 43.634 -0.067 RESID 98 (L): H 8.106 8.106 8.379 -0.273 RESID 99 (D): N 118.061 118.061 123.683 -5.622 RESID 99 (D): HA 5.403 5.403 5.045 0.358 RESID 99 (D): C 175.069 175.069 174.290 0.779 RESID 99 (D): CA 51.057 51.057 50.341 0.716 RESID 99 (D): CB 42.069 42.069 42.298 -0.230 RESID 99 (D): H 8.481 8.481 8.318 0.163 RESID 100 (P): HA 4.564 4.564 4.640 -0.076 RESID 100 (P): C 179.600 179.600 177.376 2.224 RESID 100 (P): CA 64.020 64.020 63.084 0.936 RESID 100 (P): CB 31.455 31.455 30.553 0.902 RESID 101 (G): N 114.780 114.780 112.824 1.956 RESID 101 (G): C 173.600 173.600 174.242 -0.642 RESID 101 (G): CA 46.175 46.175 44.940 1.235 RESID 101 (G): H 9.045 9.045 8.533 0.512 RESID 102 (A): N 117.089 117.089 120.905 -3.816 RESID 102 (A): HA 4.376 4.376 4.169 0.207 RESID 102 (A): C 175.955 175.955 177.085 -1.130 RESID 102 (A): CA 52.693 52.693 52.850 -0.157 RESID 102 (A): CB 18.256 18.256 17.353 0.903 RESID 102 (A): H 8.257 8.257 8.008 0.249 RESID 103 (D): N 118.691 118.691 118.694 -0.003 RESID 103 (D): HA 4.444 4.444 4.484 -0.040 RESID 103 (D): C 179.021 179.021 177.858 1.163 RESID 103 (D): CA 57.935 57.935 56.983 0.952 RESID 103 (D): CB 41.368 41.368 41.449 -0.081 RESID 103 (D): H 6.739 6.739 8.340 -1.601 RESID 104 (I): N 126.075 126.075 119.336 6.739 RESID 104 (I): HA 3.682 3.682 3.922 -0.240 RESID 104 (I): C 179.321 179.321 177.477 1.844 RESID 104 (I): CA 66.522 66.522 62.605 3.917 RESID 104 (I): CB 36.754 36.754 37.082 -0.328 RESID 104 (I): H 11.476 11.476 8.420 3.056 RESID 105 (F): N 124.513 124.513 119.554 4.959 RESID 105 (F): HA 3.646 3.646 4.166 -0.520 RESID 105 (F): C 177.818 177.818 176.456 1.362 RESID 105 (F): CA 62.948 62.948 61.152 1.796 RESID 105 (F): CB 38.350 38.350 39.697 -1.347 RESID 105 (F): H 9.473 9.473 9.118 0.355 RESID 106 (A): N 115.835 115.835 120.643 -4.808 RESID 106 (A): HA 4.927 4.927 4.742 0.185 RESID 106 (A): C 179.271 179.271 178.556 0.715 RESID 106 (A): CA 52.672 52.672 53.851 -1.179 RESID 106 (A): CB 19.093 19.093 18.587 0.506 RESID 106 (A): H 8.418 8.418 7.592 0.826 RESID 107 (K): N 116.823 116.823 116.396 0.427 RESID 107 (K): HA 4.145 4.145 4.059 0.086 RESID 107 (K): C 176.006 176.006 176.393 -0.387 RESID 107 (K): CA 57.980 57.980 57.925 0.055 RESID 107 (K): CB 33.041 33.041 32.328 0.713 RESID 107 (K): H 8.106 8.106 7.643 0.463 RESID 108 (Y): N 114.793 114.793 115.044 -0.251 RESID 108 (Y): HA 4.311 4.311 4.517 -0.206 RESID 108 (Y): C 176.010 176.010 174.360 1.650 RESID 108 (Y): CA 59.270 59.270 58.887 0.383 RESID 108 (Y): CB 40.965 40.965 41.572 -0.607 RESID 108 (Y): H 7.811 7.811 7.377 0.434 RESID 109 (A): N 125.709 125.709 120.012 5.697 RESID 109 (A): HA 4.760 4.760 4.792 -0.032 RESID 109 (A): C 174.711 174.711 175.590 -0.879 RESID 109 (A): CA 50.276 50.276 49.779 0.497 RESID 109 (A): CB 21.924 21.924 21.027 0.897 RESID 109 (A): H 8.595 8.595 8.393 0.202 RESID 110 (L): N 117.834 117.834 120.379 -2.545 RESID 110 (L): HA 4.137 4.137 4.312 -0.175 RESID 110 (L): C 179.153 179.153 177.601 1.552 RESID 110 (L): CA 55.164 55.164 55.610 -0.446 RESID 110 (L): CB 42.292 42.292 41.800 0.492 RESID 110 (L): H 7.814 7.814 8.327 -0.513 RESID 111 (R): N 119.787 119.787 117.060 2.727 RESID 111 (R): HA 3.916 3.916 4.058 -0.142 RESID 111 (R): C 176.962 176.962 177.324 -0.362 RESID 111 (R): CA 60.538 60.538 59.418 1.120 RESID 111 (R): CB 30.424 30.424 28.009 2.415 RESID 111 (R): H 8.655 8.655 8.672 -0.017 RESID 112 (D): N 113.338 113.338 121.341 -8.003 RESID 112 (D): HA 4.662 4.662 4.564 0.098 RESID 112 (D): C 176.387 176.387 176.934 -0.547 RESID 112 (D): CA 52.833 52.833 55.421 -2.588 RESID 112 (D): CB 40.135 40.135 40.627 -0.492 RESID 112 (D): H 8.205 8.205 8.426 -0.221 RESID 113 (A): N 122.885 122.885 122.786 0.099 RESID 113 (A): HA 4.347 4.347 4.447 -0.100 RESID 113 (A): C 177.740 177.740 177.139 0.601 RESID 113 (A): CA 51.983 51.983 51.565 0.418 RESID 113 (A): CB 20.558 20.558 17.638 2.920 RESID 113 (A): H 7.919 7.919 8.080 -0.161 RESID 114 (G): CA 45.480 45.480 44.248 1.232 RESID 115 (I): N 122.165 122.165 122.049 0.116 RESID 115 (I): HA 4.119 4.119 4.519 -0.400 RESID 115 (I): CA 60.788 60.788 60.281 0.507 RESID 115 (I): CB 39.651 39.651 39.642 0.009 RESID 115 (I): H 8.253 8.253 8.448 -0.195 RESID 116 (T): N 110.198 110.198 117.182 -6.984 RESID 116 (T): HA 4.101 4.101 4.287 -0.186 RESID 116 (T): CA 62.947 62.947 63.015 -0.068 RESID 116 (T): CB 69.031 69.031 68.417 0.614 RESID 116 (T): H 7.033 7.033 8.677 -1.644 RESID 117 (R): N 130.624 130.624 123.204 7.420 RESID 117 (R): HA 4.997 4.997 4.998 -0.001 RESID 117 (R): C 173.296 173.296 174.404 -1.108 RESID 117 (R): CA 56.468 56.468 53.810 2.658 RESID 117 (R): CB 31.949 31.949 34.025 -2.076 RESID 117 (R): H 8.250 8.250 8.826 -0.576 RESID 118 (N): N 118.226 118.226 122.591 -4.365 RESID 118 (N): HA 6.127 6.127 5.340 0.787 RESID 118 (N): C 173.805 173.805 173.873 -0.068 RESID 118 (N): CA 51.759 51.759 53.117 -1.358 RESID 118 (N): CB 41.892 41.892 40.736 1.156 RESID 118 (N): H 7.730 7.730 9.451 -1.721 RESID 119 (V): N 120.477 120.477 122.622 -2.145 RESID 119 (V): HA 4.766 4.766 5.335 -0.569 RESID 119 (V): C 173.809 173.809 173.880 -0.071 RESID 119 (V): CA 60.808 60.808 60.547 0.261 RESID 119 (V): CB 35.887 35.887 35.720 0.167 RESID 119 (V): H 9.269 9.269 9.313 -0.044 RESID 120 (L): N 128.017 128.017 128.454 -0.437 RESID 120 (L): HA 5.350 5.350 4.822 0.528 RESID 120 (L): C 174.606 174.606 174.492 0.114 RESID 120 (L): CA 53.563 53.563 53.648 -0.085 RESID 120 (L): CB 46.211 46.211 45.492 0.719 RESID 120 (L): H 8.829 8.829 9.158 -0.329 RESID 121 (I): N 131.629 131.629 127.631 3.998 RESID 121 (I): HA 4.799 4.799 4.788 0.011 RESID 121 (I): C 174.731 174.731 175.840 -1.109 RESID 121 (I): CA 60.450 60.450 58.335 2.115 RESID 121 (I): CB 41.651 41.651 37.007 4.644 RESID 121 (I): H 9.659 9.659 9.198 0.461 RESID 122 (D): N 124.197 124.197 127.971 -3.774 RESID 122 (D): HA 4.513 4.513 4.729 -0.216 RESID 122 (D): C 177.586 177.586 177.525 0.061 RESID 122 (D): CA 52.442 52.442 53.983 -1.541 RESID 122 (D): CB 41.476 41.476 42.942 -1.466 RESID 122 (D): H 9.128 9.128 9.088 0.040 RESID 123 (R): N 113.396 113.396 122.537 -9.141 RESID 123 (R): HA 4.186 4.186 4.311 -0.125 RESID 123 (R): C 178.717 178.717 177.393 1.324 RESID 123 (R): CA 58.243 58.243 59.047 -0.804 RESID 123 (R): CB 30.783 30.783 29.968 0.815 RESID 123 (R): H 7.870 7.870 8.856 -0.986 RESID 124 (E): N 117.427 117.427 118.702 -1.275 RESID 124 (E): HA 4.310 4.310 4.155 0.155 RESID 124 (E): C 176.034 176.034 176.595 -0.561 RESID 124 (E): CA 56.164 56.164 56.725 -0.561 RESID 124 (E): CB 30.541 30.541 29.407 1.134 RESID 124 (E): H 8.155 8.155 8.553 -0.398 RESID 125 (G): N 105.681 105.681 107.456 -1.775 RESID 125 (G): C 174.204 174.204 173.397 0.807 RESID 125 (G): CA 45.160 45.160 45.315 -0.155 RESID 125 (G): H 8.094 8.094 8.071 0.023 RESID 126 (K): N 122.326 122.326 119.053 3.273 RESID 126 (K): HA 4.647 4.647 5.307 -0.660 RESID 126 (K): C 176.390 176.390 175.464 0.926 RESID 126 (K): CA 55.393 55.393 54.122 1.271 RESID 126 (K): CB 33.569 33.569 36.121 -2.552 RESID 126 (K): H 8.502 8.502 7.305 1.197 RESID 127 (I): N 121.946 121.946 122.888 -0.942 RESID 127 (I): HA 4.048 4.048 4.464 -0.416 RESID 127 (I): C 177.735 177.735 176.786 0.949 RESID 127 (I): CA 63.200 63.200 62.161 1.039 RESID 127 (I): CB 38.106 38.106 37.549 0.557 RESID 127 (I): H 8.739 8.739 8.769 -0.030 RESID 128 (V): N 122.026 122.026 123.094 -1.068 RESID 128 (V): HA 4.695 4.695 4.284 0.411 RESID 128 (V): C 175.968 175.968 175.404 0.564 RESID 128 (V): CA 61.535 61.535 61.780 -0.245 RESID 128 (V): CB 33.996 33.996 32.681 1.315 RESID 128 (V): H 9.397 9.397 8.301 1.096 RESID 129 (K): N 121.635 121.635 120.848 0.787 RESID 129 (K): HA 4.359 4.359 4.519 -0.160 RESID 129 (K): C 172.896 172.896 173.991 -1.095 RESID 129 (K): CA 57.322 57.322 55.974 1.348 RESID 129 (K): CB 36.802 36.802 34.364 2.438 RESID 129 (K): H 7.708 7.708 7.333 0.375 RESID 130 (L): N 126.219 126.219 123.960 2.259 RESID 130 (L): HA 5.140 5.140 5.686 -0.546 RESID 130 (L): C 176.956 176.956 175.321 1.635 RESID 130 (L): CA 53.572 53.572 53.785 -0.213 RESID 130 (L): CB 44.700 44.700 43.462 1.238 RESID 130 (L): H 8.301 8.301 8.396 -0.095 RESID 131 (T): N 113.484 113.484 117.177 -3.693 RESID 131 (T): HA 5.136 5.136 4.811 0.325 RESID 131 (T): C 175.492 175.492 172.981 2.511 RESID 131 (T): CA 61.033 61.033 59.384 1.649 RESID 131 (T): CB 70.922 70.922 71.598 -0.676 RESID 131 (T): H 9.298 9.298 9.030 0.268 RESID 132 (R): HA 5.150 5.150 4.832 0.318 RESID 132 (R): CA 55.585 55.585 55.494 0.091 RESID 132 (R): CB 33.035 33.035 31.568 1.467 RESID 133 (L): N 118.967 118.967 118.287 0.680 RESID 133 (L): HA 4.302 4.302 4.126 0.176 RESID 133 (L): CA 56.200 56.200 55.484 0.716 RESID 133 (L): CB 41.616 41.616 41.048 0.568 RESID 133 (L): H 8.167 8.167 8.549 -0.382 RESID 134 (Y): N 124.816 124.816 123.830 0.986 RESID 134 (Y): HA 4.963 4.963 4.296 0.667 RESID 134 (Y): CA 57.154 57.154 58.972 -1.818 RESID 134 (Y): CB 38.948 38.948 38.432 0.516 RESID 134 (Y): H 7.805 7.805 8.255 -0.450 RESID 135 (N): HA 4.415 4.415 4.575 -0.160 RESID 135 (N): CA 51.995 51.995 52.032 -0.037 RESID 135 (N): CB 40.521 40.521 40.400 0.121 RESID 136 (E): HA 3.694 3.694 3.887 -0.193 RESID 136 (E): C 178.797 178.797 177.883 0.914 RESID 136 (E): CA 61.052 61.052 59.440 1.612 RESID 136 (E): CB 29.353 29.353 29.362 -0.009 RESID 137 (E): N 120.717 120.717 120.286 0.431 RESID 137 (E): HA 4.176 4.176 4.094 0.082 RESID 137 (E): C 179.707 179.707 178.912 0.795 RESID 137 (E): CA 59.800 59.800 59.050 0.750 RESID 137 (E): CB 29.284 29.284 28.611 0.673 RESID 137 (E): H 8.364 8.364 8.430 -0.066 RESID 138 (E): N 122.448 122.448 119.088 3.360 RESID 138 (E): HA 4.190 4.190 4.072 0.117 RESID 138 (E): C 179.927 179.927 178.480 1.447 RESID 138 (E): CA 59.129 59.129 59.426 -0.297 RESID 138 (E): CB 30.064 30.064 29.064 1.000 RESID 138 (E): H 8.448 8.448 8.014 0.434 RESID 139 (F): N 122.454 122.454 119.658 2.796 RESID 139 (F): HA 4.171 4.171 4.331 -0.160 RESID 139 (F): C 177.370 177.370 176.524 0.846 RESID 139 (F): CA 62.690 62.690 60.929 1.761 RESID 139 (F): CB 39.579 39.579 38.896 0.683 RESID 139 (F): H 8.895 8.895 7.919 0.976 RESID 140 (A): N 120.155 120.155 121.746 -1.591 RESID 140 (A): HA 4.100 4.100 3.866 0.234 RESID 140 (A): C 181.270 181.270 179.477 1.793 RESID 140 (A): CA 55.203 55.203 55.354 -0.151 RESID 140 (A): CB 17.716 17.716 17.881 -0.165 RESID 140 (A): H 8.240 8.240 8.385 -0.145 RESID 141 (S): N 114.095 114.095 115.243 -1.148 RESID 141 (S): HA 4.267 4.267 4.157 0.110 RESID 141 (S): C 176.895 176.895 176.532 0.363 RESID 141 (S): CA 61.291 61.291 62.508 -1.217 RESID 141 (S): CB 62.690 62.690 62.910 -0.220 RESID 141 (S): H 7.835 7.835 8.201 -0.366 RESID 142 (L): N 126.764 126.764 122.527 4.237 RESID 142 (L): HA 3.908 3.908 3.881 0.027 RESID 142 (L): C 176.876 176.876 178.279 -1.403 RESID 142 (L): CA 58.757 58.757 58.190 0.567 RESID 142 (L): CB 41.653 41.653 41.644 0.009 RESID 142 (L): H 7.833 7.833 7.728 0.105 RESID 143 (V): N 119.066 119.066 118.967 0.099 RESID 143 (V): HA 3.174 3.174 3.406 -0.232 RESID 143 (V): C 178.479 178.479 178.380 0.099 RESID 143 (V): CA 66.864 66.864 66.729 0.135 RESID 143 (V): CB 32.350 32.350 31.347 1.003 RESID 143 (V): H 8.010 8.010 7.819 0.191 RESID 144 (Q): N 118.170 118.170 118.587 -0.417 RESID 144 (Q): HA 4.028 4.028 3.920 0.108 RESID 144 (Q): C 178.335 178.335 178.047 0.288 RESID 144 (Q): CA 59.591 59.591 59.109 0.482 RESID 144 (Q): CB 32.906 32.906 28.499 4.407 RESID 144 (Q): H 7.935 7.935 7.737 0.198 RESID 145 (Q): N 119.839 119.839 120.018 -0.179 RESID 145 (Q): HA 4.029 4.029 4.025 0.004 RESID 145 (Q): C 178.686 178.686 178.606 0.080 RESID 145 (Q): CA 59.270 59.270 59.030 0.240 RESID 145 (Q): CB 27.587 27.587 28.628 -1.042 RESID 145 (Q): H 7.986 7.986 8.183 -0.197 RESID 146 (I): N 119.900 119.900 120.048 -0.148 RESID 146 (I): HA 3.345 3.345 3.604 -0.259 RESID 146 (I): C 177.393 177.393 177.882 -0.489 RESID 146 (I): CA 66.902 66.902 64.602 2.300 RESID 146 (I): CB 38.281 38.281 37.317 0.964 RESID 146 (I): H 8.171 8.171 8.670 -0.499 RESID 147 (N): N 116.163 116.163 118.433 -2.270 RESID 147 (N): HA 4.196 4.196 4.326 -0.130 RESID 147 (N): C 179.035 179.035 177.797 1.238 RESID 147 (N): CA 56.348 56.348 56.497 -0.149 RESID 147 (N): CB 38.062 38.062 38.064 -0.002 RESID 147 (N): H 7.896 7.896 7.987 -0.091 RESID 148 (E): N 118.645 118.645 121.367 -2.722 RESID 148 (E): HA 3.970 3.970 4.152 -0.182 RESID 148 (E): C 179.964 179.964 178.670 1.294 RESID 148 (E): CA 59.340 59.340 59.011 0.329 RESID 148 (E): CB 29.572 29.572 29.179 0.393 RESID 148 (E): H 8.311 8.311 7.824 0.487 RESID 149 (M): N 119.218 119.218 117.014 2.204 RESID 149 (M): HA 4.140 4.140 4.263 -0.123 RESID 149 (M): C 179.419 179.419 178.231 1.188 RESID 149 (M): CA 59.040 59.040 57.792 1.248 RESID 149 (M): CB 35.293 35.293 31.893 3.400 RESID 149 (M): H 8.527 8.527 7.685 0.842 RESID 150 (L): N 118.078 118.078 116.610 1.468 RESID 150 (L): HA 4.245 4.245 4.288 -0.043 RESID 150 (L): C 178.141 178.141 178.035 0.106 RESID 150 (L): CA 55.824 55.824 56.322 -0.498 RESID 150 (L): CB 41.533 41.533 41.145 0.388 RESID 150 (L): H 7.917 7.917 7.746 0.171 RESID 151 (K): N 120.096 120.096 119.594 0.502 RESID 151 (K): HA 4.181 4.181 4.387 -0.206 RESID 151 (K): C 177.029 177.029 178.377 -1.348 RESID 151 (K): CA 57.490 57.490 57.309 0.180 RESID 151 (K): CB 32.921 32.921 33.463 -0.542 RESID 151 (K): H 7.466 7.466 8.112 -0.646 RESID 152 (E): N 120.188 120.188 117.761 2.427 RESID 152 (E): HA 4.264 4.264 4.297 -0.033 RESID 152 (E): C 177.259 177.259 178.610 -1.351 RESID 152 (E): CA 57.070 57.070 58.868 -1.798 RESID 152 (E): CB 30.385 30.385 30.078 0.307 RESID 152 (E): H 7.820 7.820 8.284 -0.464 RESID 153 (G): N 109.046 109.046 109.868 -0.822 RESID 153 (G): C 174.204 174.204 174.273 -0.069 RESID 153 (G): CA 45.327 45.327 45.992 -0.665 RESID 153 (G): H 8.278 8.278 8.595 -0.317 RESID 158 (H): HA 4.606 4.606 4.507 0.099 RESID 158 (H): C 174.423 174.423 173.076 1.347 RESID 158 (H): CA 56.235 56.235 56.023 0.212 RESID 158 (H): CB 31.028 31.028 30.658 0.370 N HA C CA CB H RESID 4 (G): ----- ----- -0.298 0.870 ----- ----- RESID 5 (Y): -1.519 0.041 1.915 2.964 -1.847 0.362 RESID 6 (I): -2.520 0.085 0.949 0.651 0.315 0.358 RESID 7 (V): -7.019 0.462 0.269 -0.882 0.278 -0.553 RESID 8 (R): -4.842 -0.001 0.081 -0.270 1.198 -0.208 RESID 9 (I): -1.851 -0.663 0.362 -0.188 -0.770 -0.290 RESID 10 (G): 0.734 ----- 0.151 -0.409 ----- -0.049 RESID 11 (E): -1.357 -0.162 0.814 0.239 0.922 0.104 RESID 12 (M): -0.322 -0.167 0.099 0.602 -1.510 0.047 RESID 13 (A): 0.873 -0.152 -0.124 0.311 -0.635 0.080 RESID 14 (P): ----- -0.138 0.289 0.680 0.717 ----- RESID 15 (D): 0.917 0.288 0.323 -1.524 -0.521 -0.002 RESID 16 (F): -2.694 -0.061 -0.535 0.975 -1.615 0.409 RESID 17 (T): -1.408 -0.066 -1.165 0.041 1.572 0.010 RESID 18 (I): 0.170 0.399 -1.640 -0.087 2.027 0.455 RESID 19 (T): 0.406 0.161 -0.375 -0.775 0.401 0.282 RESID 20 (L): -1.586 0.219 1.499 -0.309 -0.619 0.069 RESID 21 (T): -3.914 -0.262 -0.226 -0.526 0.146 0.081 RESID 22 (D): -0.635 -0.050 0.883 -0.293 0.322 -0.209 RESID 23 (G): -0.386 ----- 0.798 -0.001 ----- 0.200 RESID 24 (K): -0.378 -0.037 -0.654 1.228 0.451 0.149 RESID 25 (Q): -6.240 0.682 0.867 -0.938 2.319 -0.364 RESID 26 (V): 0.494 -0.085 -0.089 1.680 1.971 -0.133 RESID 27 (T): 3.291 0.390 0.560 -0.535 -0.235 0.045 RESID 28 (L): 5.309 -0.075 1.712 1.179 -2.375 -0.169 RESID 29 (S): 0.662 -0.180 1.032 -0.791 -1.544 0.378 RESID 30 (S): 1.706 0.102 0.747 0.334 0.094 0.254 RESID 31 (L): 0.343 -0.259 0.056 0.332 -1.278 0.614 RESID 32 (R): -1.238 0.271 0.541 0.828 -0.981 -0.354 RESID 33 (G): 4.575 ----- 0.326 -0.316 ----- 0.457 RESID 34 (K): 0.011 -0.020 -0.613 0.525 -0.935 0.958 RESID 35 (V): 5.179 -0.415 0.024 0.907 0.896 0.557 RESID 36 (V): -1.067 0.337 -0.018 -0.329 2.020 -0.179 RESID 37 (M): -1.349 0.428 -0.256 0.059 1.018 -0.211 RESID 38 (L): -1.531 0.007 1.087 -1.163 -1.955 -0.053 RESID 39 (Q): 0.747 0.416 1.222 0.172 -2.825 -0.134 RESID 40 (F): -0.314 -0.425 -0.186 1.689 -0.309 -0.627 RESID 41 (T): -0.959 0.552 -1.591 -0.180 -0.410 -0.516 RESID 42 (A): 0.544 -0.774 1.838 1.643 0.116 -0.410 RESID 43 (S): 3.082 -1.207 -0.270 0.846 -0.373 0.473 RESID 44 (W): -1.873 -0.496 0.954 -1.504 0.475 -0.853 RESID 45 (C): 6.495 -0.085 0.309 1.147 -0.403 0.144 RESID 46 (G): ----- ----- ----- 1.030 ----- ----- RESID 47 (V): ----- -0.110 ----- 1.118 0.198 ----- RESID 48 (C): ----- -0.607 1.706 2.913 2.664 ----- RESID 49 (R): -2.164 -0.139 1.011 1.608 1.242 -0.007 RESID 50 (K): 0.314 -0.152 -0.258 -0.011 -0.542 -0.394 RESID 51 (E): -2.855 -0.244 0.310 -1.605 0.610 0.269 RESID 52 (M): 0.731 -0.764 -0.990 1.917 2.359 -0.661 RESID 53 (P): ----- 0.047 0.021 -0.585 0.277 ----- RESID 54 (F): -0.973 0.215 0.183 -1.487 0.133 -0.429 RESID 55 (I): 2.154 -0.160 1.059 0.719 -0.294 -1.215 RESID 56 (E): 0.224 0.343 -1.611 -0.597 0.363 -0.105 RESID 57 (K): -3.395 0.017 -0.686 0.722 1.341 -0.151 RESID 58 (D): -2.408 0.040 -2.263 0.080 -0.596 0.299 RESID 59 (I): -5.654 0.182 -1.157 -1.092 1.645 -0.610 RESID 60 (W): -0.172 0.247 -0.531 0.667 -0.276 0.402 RESID 61 (L): -4.621 -0.143 1.085 -0.463 -0.506 0.568 RESID 62 (K): -2.048 -0.056 0.727 -0.866 -0.588 -1.273 RESID 63 (H): -0.634 0.339 2.264 0.523 1.840 -0.461 RESID 64 (K): -0.732 -0.099 0.665 0.008 -2.603 0.437 RESID 65 (D): 0.999 0.285 -1.739 -1.480 -0.308 -0.086 RESID 66 (N): 5.290 0.247 1.454 -1.450 0.606 0.090 RESID 67 (A): 7.824 -0.070 1.714 0.434 -1.459 0.496 RESID 68 (D): -1.010 -0.084 -0.870 0.212 -1.437 0.676 RESID 69 (F): -2.837 0.709 0.234 -0.474 1.361 0.185 RESID 70 (A): -0.735 -0.553 -2.653 1.336 0.434 -0.381 RESID 71 (L): -1.639 -0.052 -0.227 -0.899 1.296 -1.408 RESID 72 (I): -1.807 -0.347 0.494 0.435 0.480 -0.971 RESID 73 (G): -0.367 ----- 0.038 0.606 ----- 0.595 RESID 74 (I): 1.055 -1.058 0.460 1.611 -3.378 0.143 RESID 75 (D): 1.925 -0.193 -1.397 -0.664 -2.256 -0.180 RESID 76 (R): 4.194 0.283 -1.599 0.030 1.968 0.434 RESID 77 (D): 14.343 -0.648 -2.272 1.406 -1.611 -0.462 RESID 78 (E): -7.339 0.581 -0.308 -1.229 3.155 -0.672 RESID 79 (P): ----- 0.101 -0.166 -0.314 0.489 ----- RESID 80 (L): 1.388 0.003 -0.922 -0.496 1.056 0.494 RESID 81 (E): -3.229 -0.104 1.365 1.250 0.582 0.760 RESID 82 (K): -0.402 0.052 0.254 -0.942 1.007 -0.726 RESID 83 (V): 1.988 -0.230 -0.003 0.321 -0.050 -0.481 RESID 84 (L): -1.284 0.046 1.516 -0.014 1.768 -0.114 RESID 85 (A): -1.382 0.162 0.917 -0.174 -0.352 -0.714 RESID 86 (F): 2.606 0.832 1.089 -4.635 0.184 -0.017 RESID 87 (A): 1.679 -0.324 0.315 0.416 -0.612 -0.263 RESID 88 (K): -1.460 0.066 1.129 0.013 0.274 -0.590 RESID 89 (S): 1.214 -0.134 2.503 1.619 -0.279 0.760 RESID 90 (T): -0.078 -0.151 1.203 2.085 0.144 0.077 RESID 91 (G): -1.411 ----- 0.974 0.665 ----- -0.002 RESID 92 (V): -10.329 0.802 1.860 -2.375 2.680 -0.721 RESID 93 (T): -1.040 0.171 0.274 -0.710 0.040 2.208 RESID 94 (Y): 0.728 -0.546 -1.839 0.101 -2.185 -0.426 RESID 95 (P): ----- -0.206 -0.455 0.950 0.639 ----- RESID 96 (L): -0.616 -0.106 -0.420 -0.630 0.317 -0.118 RESID 97 (G): -0.563 ----- -0.783 0.490 ----- 0.023 RESID 98 (L): -0.091 0.033 1.592 0.704 -0.067 -0.273 RESID 99 (D): -5.622 0.358 0.779 0.716 -0.230 0.163 RESID 100 (P): ----- -0.076 2.224 0.936 0.902 ----- RESID 101 (G): 1.956 ----- -0.642 1.235 ----- 0.512 RESID 102 (A): -3.816 0.207 -1.130 -0.157 0.903 0.249 RESID 103 (D): -0.003 -0.040 1.163 0.952 -0.081 -1.601 RESID 104 (I): 6.739 -0.240 1.844 3.917 -0.328 3.056 RESID 105 (F): 4.959 -0.520 1.362 1.796 -1.347 0.355 RESID 106 (A): -4.808 0.185 0.715 -1.179 0.506 0.826 RESID 107 (K): 0.427 0.086 -0.387 0.055 0.713 0.463 RESID 108 (Y): -0.251 -0.206 1.650 0.383 -0.607 0.434 RESID 109 (A): 5.697 -0.032 -0.879 0.497 0.897 0.202 RESID 110 (L): -2.545 -0.175 1.552 -0.446 0.492 -0.513 RESID 111 (R): 2.727 -0.142 -0.362 1.120 2.415 -0.017 RESID 112 (D): -8.003 0.098 -0.547 -2.588 -0.492 -0.221 RESID 113 (A): 0.099 -0.100 0.601 0.418 2.920 -0.161 RESID 114 (G): ----- ----- ----- 1.232 ----- ----- RESID 115 (I): 0.116 -0.400 ----- 0.507 0.009 -0.195 RESID 116 (T): -6.984 -0.186 ----- -0.068 0.614 -1.644 RESID 117 (R): 7.420 -0.001 -1.108 2.658 -2.076 -0.576 RESID 118 (N): -4.365 0.787 -0.068 -1.358 1.156 -1.721 RESID 119 (V): -2.145 -0.569 -0.071 0.261 0.167 -0.044 RESID 120 (L): -0.437 0.528 0.114 -0.085 0.719 -0.329 RESID 121 (I): 3.998 0.011 -1.109 2.115 4.644 0.461 RESID 122 (D): -3.774 -0.216 0.061 -1.541 -1.466 0.040 RESID 123 (R): -9.141 -0.125 1.324 -0.804 0.815 -0.986 RESID 124 (E): -1.275 0.155 -0.561 -0.561 1.134 -0.398 RESID 125 (G): -1.775 ----- 0.807 -0.155 ----- 0.023 RESID 126 (K): 3.273 -0.660 0.926 1.271 -2.552 1.197 RESID 127 (I): -0.942 -0.416 0.949 1.039 0.557 -0.030 RESID 128 (V): -1.068 0.411 0.564 -0.245 1.315 1.096 RESID 129 (K): 0.787 -0.160 -1.095 1.348 2.438 0.375 RESID 130 (L): 2.259 -0.546 1.635 -0.213 1.238 -0.095 RESID 131 (T): -3.693 0.325 2.511 1.649 -0.676 0.268 RESID 132 (R): ----- 0.318 ----- 0.091 1.467 ----- RESID 133 (L): 0.680 0.176 ----- 0.716 0.568 -0.382 RESID 134 (Y): 0.986 0.667 ----- -1.818 0.516 -0.450 RESID 135 (N): ----- -0.160 ----- -0.037 0.121 ----- RESID 136 (E): ----- -0.193 0.914 1.612 -0.009 ----- RESID 137 (E): 0.431 0.082 0.795 0.750 0.673 -0.066 RESID 138 (E): 3.360 0.117 1.447 -0.297 1.000 0.434 RESID 139 (F): 2.796 -0.160 0.846 1.761 0.683 0.976 RESID 140 (A): -1.591 0.234 1.793 -0.151 -0.165 -0.145 RESID 141 (S): -1.148 0.110 0.363 -1.217 -0.220 -0.366 RESID 142 (L): 4.237 0.027 -1.403 0.567 0.009 0.105 RESID 143 (V): 0.099 -0.232 0.099 0.135 1.003 0.191 RESID 144 (Q): -0.417 0.108 0.288 0.482 4.407 0.198 RESID 145 (Q): -0.179 0.004 0.080 0.240 -1.042 -0.197 RESID 146 (I): -0.148 -0.259 -0.489 2.300 0.964 -0.499 RESID 147 (N): -2.270 -0.130 1.238 -0.149 -0.002 -0.091 RESID 148 (E): -2.722 -0.182 1.294 0.329 0.393 0.487 RESID 149 (M): 2.204 -0.123 1.188 1.248 3.400 0.842 RESID 150 (L): 1.468 -0.043 0.106 -0.498 0.388 0.171 RESID 151 (K): 0.502 -0.206 -1.348 0.180 -0.542 -0.646 RESID 152 (E): 2.427 -0.033 -1.351 -1.798 0.307 -0.464 RESID 153 (G): -0.822 ----- -0.069 -0.665 ----- -0.317 RESID 158 (H): ----- 0.099 1.347 0.212 0.370 ----- DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 137 Average Difference: 0.251 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 164 Average Difference: -0.001 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 142 Average Difference: -0.260 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 152 Average Difference: -0.224 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 140 Average Difference: -0.276 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 137 Average Difference: 0.021 +/- 0.622 ppm