For BMRB entry 18933: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 121.761 1.051 RESID 2 (L): C 175.742 175.742 176.020 -0.278 RESID 2 (L): CA 54.134 54.134 53.781 0.353 RESID 2 (L): CB 42.842 42.842 44.251 -1.409 RESID 2 (L): H 8.756 8.756 8.399 0.357 RESID 3 (T): N 113.000 113.000 113.749 -0.749 RESID 3 (T): C 175.938 175.938 175.825 0.113 RESID 3 (T): CA 60.550 60.550 60.625 -0.075 RESID 3 (T): CB 70.781 70.781 70.134 0.647 RESID 3 (T): H 8.428 8.428 8.128 0.300 RESID 4 (L): N 122.531 122.531 123.586 -1.055 RESID 4 (L): C 178.463 178.463 178.554 -0.091 RESID 4 (L): CA 58.129 58.129 58.576 -0.447 RESID 4 (L): CB 39.534 39.534 41.993 -2.459 RESID 4 (L): H 7.731 7.731 8.044 -0.313 RESID 5 (I): N 115.505 115.505 116.820 -1.315 RESID 5 (I): C 178.573 178.573 177.622 0.951 RESID 5 (I): CA 63.738 63.738 64.883 -1.145 RESID 5 (I): CB 36.872 36.872 37.429 -0.557 RESID 5 (I): H 7.645 7.645 8.169 -0.524 RESID 6 (Q): N 121.626 121.626 119.285 2.341 RESID 6 (Q): C 179.014 179.014 178.465 0.549 RESID 6 (Q): CA 58.331 58.331 58.927 -0.596 RESID 6 (Q): CB 28.189 28.189 27.437 0.752 RESID 6 (Q): H 7.645 7.645 8.050 -0.405 RESID 7 (G): N 107.684 107.684 106.979 0.705 RESID 7 (G): C 174.749 174.749 176.208 -1.459 RESID 7 (G): CA 46.790 46.790 47.047 -0.257 RESID 7 (G): H 8.660 8.660 8.140 0.520 RESID 8 (K): N 120.942 120.942 122.043 -1.101 RESID 8 (K): C 179.455 179.455 178.771 0.684 RESID 8 (K): CA 59.905 59.905 59.268 0.637 RESID 8 (K): CB 31.422 31.422 31.849 -0.427 RESID 8 (K): H 8.518 8.518 7.671 0.847 RESID 9 (K): N 120.710 120.710 119.710 1.000 RESID 9 (K): C 179.823 179.823 179.142 0.681 RESID 9 (K): CA 59.622 59.622 59.088 0.534 RESID 9 (K): CB 31.295 31.295 32.108 -0.814 RESID 9 (K): H 7.731 7.731 8.123 -0.392 RESID 10 (I): N 121.345 121.345 120.408 0.937 RESID 10 (I): C 177.789 177.789 178.189 -0.400 RESID 10 (I): CA 64.465 64.465 65.935 -1.470 RESID 10 (I): CB 36.365 36.365 38.288 -1.923 RESID 10 (I): H 7.711 7.711 8.094 -0.383 RESID 11 (V): N 120.258 120.258 119.944 0.314 RESID 11 (V): C 177.372 177.372 177.714 -0.342 RESID 11 (V): CA 67.451 67.451 67.445 0.005 RESID 11 (V): CB 30.534 30.534 31.644 -1.110 RESID 11 (V): H 7.918 7.918 8.458 -0.540 RESID 12 (N): N 116.971 116.971 117.278 -0.307 RESID 12 (N): C 177.445 177.445 177.517 -0.072 RESID 12 (N): CA 56.112 56.112 56.666 -0.555 RESID 12 (N): CB 37.633 37.633 38.698 -1.065 RESID 12 (N): H 7.993 7.993 8.551 -0.558 RESID 13 (H): N 120.258 120.258 119.648 0.610 RESID 13 (H): C 177.862 177.862 177.755 0.107 RESID 13 (H): CA 59.098 59.098 58.462 0.636 RESID 13 (H): CB 31.232 31.232 30.485 0.747 RESID 13 (H): H 7.741 7.741 8.369 -0.628 RESID 14 (L): N 116.641 116.641 120.060 -3.419 RESID 14 (L): C 179.186 179.186 178.261 0.925 RESID 14 (L): CA 56.757 56.757 58.308 -1.551 RESID 14 (L): CB 41.119 41.119 41.700 -0.581 RESID 14 (L): H 8.221 8.221 8.476 -0.255 RESID 15 (R): N 115.957 115.957 114.710 1.247 RESID 15 (R): C 176.330 176.330 178.051 -1.721 RESID 15 (R): CA 59.703 59.703 58.402 1.301 RESID 15 (R): CB 29.077 29.077 30.337 -1.260 RESID 15 (R): H 7.968 7.968 8.457 -0.489 RESID 16 (S): N 109.395 109.395 115.603 -6.208 RESID 16 (S): C 176.024 176.024 175.108 0.916 RESID 16 (S): CA 57.282 57.282 59.798 -2.516 RESID 16 (S): CB 63.683 63.683 63.723 -0.040 RESID 16 (S): H 6.963 6.963 7.646 -0.683 RESID 17 (R): N 122.775 122.775 121.804 0.971 RESID 17 (R): C 174.590 174.590 173.971 0.619 RESID 17 (R): CA 56.273 56.273 55.061 1.212 RESID 17 (R): CB 31.802 31.802 30.643 1.159 RESID 17 (R): H 7.781 7.781 8.221 -0.440 RESID 18 (L): N 122.421 122.421 125.800 -3.379 RESID 18 (L): C 176.281 176.281 174.130 2.151 RESID 18 (L): CA 54.780 54.780 54.215 0.565 RESID 18 (L): CB 43.211 43.211 46.424 -3.213 RESID 18 (L): H 8.650 8.650 7.837 0.813 RESID 19 (A): N 126.441 126.441 127.349 -0.908 RESID 19 (A): C 173.904 173.904 174.911 -1.007 RESID 19 (A): CA 50.866 50.866 51.628 -0.762 RESID 19 (A): CB 22.865 22.865 22.547 0.318 RESID 19 (A): H 8.609 8.609 9.031 -0.422 RESID 20 (F): N 114.600 114.600 118.995 -4.395 RESID 20 (F): C 172.592 172.592 173.800 -1.208 RESID 20 (F): CA 55.789 55.789 55.135 0.654 RESID 20 (F): CB 41.689 41.689 42.795 -1.106 RESID 20 (F): H 8.801 8.801 9.074 -0.273 RESID 21 (E): N 122.873 122.873 122.675 0.198 RESID 21 (E): C 174.872 174.872 175.293 -0.421 RESID 21 (E): CA 55.062 55.062 54.964 0.098 RESID 21 (E): CB 30.725 30.725 31.181 -0.456 RESID 21 (E): H 7.847 7.847 9.148 -1.301 RESID 22 (Y): N 126.270 126.270 126.784 -0.514 RESID 22 (Y): C 174.872 174.872 174.745 0.127 RESID 22 (Y): CA 55.748 55.748 56.660 -0.912 RESID 22 (Y): CB 40.105 40.105 41.010 -0.905 RESID 22 (Y): H 8.806 8.806 9.146 -0.340 RESID 23 (N): N 128.420 128.420 126.288 2.132 RESID 23 (N): C 175.435 175.435 175.129 0.306 RESID 23 (N): CA 53.005 53.005 53.573 -0.568 RESID 23 (N): CB 36.365 36.365 37.643 -1.278 RESID 23 (N): H 8.943 8.943 9.169 -0.226 RESID 24 (G): N 104.067 104.067 101.956 2.111 RESID 24 (G): C 173.707 173.707 173.813 -0.106 RESID 24 (G): CA 44.934 44.934 44.964 -0.030 RESID 24 (G): H 8.534 8.534 8.172 0.362 RESID 25 (Q): N 120.038 120.038 119.646 0.392 RESID 25 (Q): C 173.744 173.744 174.949 -1.205 RESID 25 (Q): CA 53.327 53.327 54.294 -0.967 RESID 25 (Q): CB 30.661 30.661 30.286 0.375 RESID 25 (Q): H 7.595 7.595 7.888 -0.293 RESID 26 (L): N 124.681 124.681 125.109 -0.428 RESID 26 (L): C 175.987 175.987 176.215 -0.228 RESID 26 (L): CA 54.013 54.013 54.477 -0.464 RESID 26 (L): CB 40.865 40.865 42.347 -1.482 RESID 26 (L): H 8.382 8.382 8.620 -0.238 RESID 27 (I): N 130.779 130.779 127.409 3.370 RESID 27 (I): C 175.215 175.215 174.303 0.912 RESID 27 (I): CA 59.259 59.259 59.595 -0.336 RESID 27 (I): CB 35.732 35.732 38.058 -2.326 RESID 27 (I): H 8.882 8.882 8.920 -0.038 RESID 28 (K): N 126.160 126.160 127.585 -1.425 RESID 28 (K): C 176.771 176.771 175.667 1.104 RESID 28 (K): CA 56.838 56.838 54.819 2.019 RESID 28 (K): CB 31.739 31.739 33.186 -1.447 RESID 28 (K): H 8.165 8.165 8.329 -0.164 RESID 29 (I): N 126.380 126.380 122.139 4.241 RESID 29 (I): C 175.877 175.877 174.330 1.547 RESID 29 (I): CA 60.308 60.308 60.566 -0.258 RESID 29 (I): CB 37.063 37.063 39.477 -2.414 RESID 29 (I): H 8.019 8.019 8.765 -0.746 RESID 30 (L): N 129.215 129.215 122.335 6.880 RESID 30 (L): C 178.867 178.867 178.156 0.711 RESID 30 (L): CA 54.619 54.619 53.349 1.270 RESID 30 (L): CB 40.865 40.865 45.511 -4.646 RESID 30 (L): H 8.917 8.917 8.305 0.612 RESID 31 (S): N 117.997 117.997 115.935 2.062 RESID 31 (S): C 177.396 177.396 175.574 1.822 RESID 31 (S): CA 61.236 61.236 60.808 0.428 RESID 31 (S): CB 62.035 62.035 63.179 -1.144 RESID 31 (S): H 8.594 8.594 8.801 -0.207 RESID 32 (K): N 116.189 116.189 118.666 -2.477 RESID 32 (K): C 176.244 176.244 177.034 -0.790 RESID 32 (K): CA 57.403 57.403 58.101 -0.698 RESID 32 (K): CB 30.281 30.281 32.300 -2.019 RESID 32 (K): H 8.029 8.029 8.220 -0.191 RESID 33 (N): N 119.061 119.061 115.208 3.853 RESID 33 (N): C 172.384 172.384 174.341 -1.957 RESID 33 (N): CA 52.157 52.157 53.224 -1.067 RESID 33 (N): CB 38.267 38.267 41.317 -3.050 RESID 33 (N): H 7.902 7.902 7.858 0.044 RESID 34 (I): N 120.038 120.038 120.017 0.021 RESID 34 (I): C 175.607 175.607 174.228 1.379 RESID 34 (I): CA 60.550 60.550 60.500 0.050 RESID 34 (I): CB 38.964 38.964 41.528 -2.564 RESID 34 (I): H 7.443 7.443 7.895 -0.452 RESID 35 (V): N 129.435 129.435 125.811 3.624 RESID 35 (V): C 175.386 175.386 174.381 1.005 RESID 35 (V): CA 60.026 60.026 60.242 -0.216 RESID 35 (V): CB 34.781 34.781 36.127 -1.346 RESID 35 (V): H 9.533 9.533 8.727 0.806 RESID 36 (A): N 130.571 130.571 129.880 0.691 RESID 36 (A): C 177.347 177.347 176.375 0.972 RESID 36 (A): CA 52.399 52.399 51.779 0.620 RESID 36 (A): CB 17.858 17.858 18.704 -0.846 RESID 36 (A): H 8.665 8.665 8.495 0.170 RESID 37 (V): N 115.395 115.395 118.967 -3.572 RESID 37 (V): C 174.455 174.455 175.638 -1.183 RESID 37 (V): CA 59.380 59.380 58.766 0.614 RESID 37 (V): CB 32.943 32.943 34.063 -1.120 RESID 37 (V): H 8.079 8.079 8.289 -0.210 RESID 38 (G): N 107.672 107.672 108.035 -0.363 RESID 38 (G): C 173.364 173.364 175.591 -2.227 RESID 38 (G): CA 46.185 46.185 46.276 -0.091 RESID 38 (G): H 7.579 7.579 8.294 -0.715 RESID 39 (S): N 121.052 121.052 119.648 1.404 RESID 39 (S): C 175.570 175.570 176.516 -0.946 RESID 39 (S): CA 61.801 61.801 61.455 0.346 RESID 39 (S): CB 62.478 62.478 63.340 -0.862 RESID 39 (S): H 8.953 8.953 8.186 0.767 RESID 40 (L): N 121.553 121.553 121.767 -0.214 RESID 40 (L): C 180.203 180.203 178.069 2.134 RESID 40 (L): CA 58.129 58.129 58.242 -0.113 RESID 40 (L): CB 41.753 41.753 41.886 -0.133 RESID 40 (L): H 8.195 8.195 7.282 0.913 RESID 41 (R): N 121.956 121.956 117.258 4.698 RESID 41 (R): C 177.323 177.323 177.891 -0.568 RESID 41 (R): CA 58.331 58.331 57.762 0.569 RESID 41 (R): CB 28.443 28.443 30.001 -1.558 RESID 41 (R): H 6.873 6.873 7.345 -0.472 RESID 42 (R): N 114.600 114.600 116.528 -1.928 RESID 42 (R): C 172.911 172.911 175.871 -2.960 RESID 42 (R): CA 57.242 57.242 56.968 0.274 RESID 42 (R): CB 29.140 29.140 30.977 -1.837 RESID 42 (R): H 7.438 7.438 8.020 -0.582 RESID 43 (E): N 113.354 113.354 117.487 -4.133 RESID 43 (E): C 175.999 175.999 175.501 0.498 RESID 43 (E): CA 56.556 56.556 57.387 -0.831 RESID 43 (E): CB 25.337 25.337 27.415 -2.078 RESID 43 (E): H 7.564 7.564 7.958 -0.394 RESID 44 (E): N 119.696 119.696 121.640 -1.944 RESID 44 (E): C 175.423 175.423 176.613 -1.190 RESID 44 (E): CA 56.838 56.838 56.865 -0.028 RESID 44 (E): CB 28.696 28.696 30.055 -1.359 RESID 44 (E): H 7.261 7.261 8.549 -1.288 RESID 45 (K): N 117.435 117.435 118.375 -0.940 RESID 45 (K): C 177.715 177.715 175.947 1.768 RESID 45 (K): CA 59.219 59.219 56.648 2.571 RESID 45 (K): CB 32.119 32.119 34.125 -2.006 RESID 45 (K): H 7.938 7.938 8.340 -0.402 RESID 46 (M): N 115.847 115.847 118.286 -2.439 RESID 46 (M): CA 52.520 52.520 53.598 -1.078 RESID 46 (M): CB 33.450 33.450 35.175 -1.725 RESID 46 (M): H 7.595 7.595 7.711 -0.116 RESID 47 (L): N 121.627 121.627 123.497 -1.870 RESID 47 (L): CA 53.126 53.126 54.133 -1.007 RESID 47 (L): CB 43.070 43.070 43.697 -0.627 RESID 47 (L): H 9.220 9.220 9.114 0.106 RESID 49 (D): N 117.093 117.093 118.435 -1.342 RESID 49 (D): C 173.340 173.340 174.294 -0.954 RESID 49 (D): CA 51.794 51.794 53.448 -1.654 RESID 49 (D): CB 43.006 43.006 45.144 -2.138 RESID 49 (D): H 7.761 7.761 7.685 0.076 RESID 50 (V): N 119.012 119.012 118.445 0.567 RESID 50 (V): C 173.070 173.070 173.782 -0.712 RESID 50 (V): CA 61.842 61.842 60.259 1.583 RESID 50 (V): CB 32.563 32.563 33.532 -0.969 RESID 50 (V): H 8.089 8.089 8.457 -0.368 RESID 51 (D): N 127.064 127.064 125.689 1.375 RESID 51 (D): C 174.565 174.565 175.388 -0.823 RESID 51 (D): CA 52.157 52.157 52.831 -0.674 RESID 51 (D): CB 42.640 42.640 43.571 -0.930 RESID 51 (D): H 8.069 8.069 8.075 -0.006 RESID 52 (L): N 121.627 121.627 119.974 1.653 RESID 52 (L): C 174.063 174.063 174.544 -0.481 RESID 52 (L): CA 52.682 52.682 53.439 -0.757 RESID 52 (L): CB 44.351 44.351 47.265 -2.914 RESID 52 (L): H 8.852 8.852 8.824 0.028 RESID 53 (L): N 123.093 123.093 123.435 -0.342 RESID 53 (L): CA 55.991 55.991 54.054 1.937 RESID 53 (L): CB 42.133 42.133 44.557 -2.424 RESID 53 (L): H 9.362 9.362 9.072 0.290 RESID 54 (I): N 123.777 123.777 129.309 -5.532 RESID 54 (I): CA 55.062 55.062 59.135 -4.073 RESID 54 (I): CB 33.070 33.070 40.412 -7.342 RESID 54 (I): H 8.907 8.907 9.176 -0.269 RESID 58 (E): N 114.710 114.710 116.628 -1.918 RESID 58 (E): CA 54.377 54.377 55.644 -1.267 RESID 58 (E): CB 31.422 31.422 33.217 -1.795 RESID 58 (E): H 6.716 6.716 7.667 -0.951 RESID 61 (L): N 115.957 115.957 119.802 -3.845 RESID 61 (L): C 178.512 178.512 178.525 -0.013 RESID 61 (L): CA 54.780 54.780 57.342 -2.562 RESID 61 (L): CB 41.119 41.119 41.903 -0.784 RESID 61 (L): H 7.307 7.307 7.796 -0.489 RESID 62 (L): N 120.038 120.038 119.562 0.476 RESID 62 (L): C 177.874 177.874 178.829 -0.955 RESID 62 (L): CA 58.936 58.936 58.531 0.405 RESID 62 (L): CB 40.739 40.739 41.981 -1.242 RESID 62 (L): H 7.327 7.327 8.082 -0.755 RESID 63 (K): N 114.600 114.600 115.461 -0.861 RESID 63 (K): C 175.460 175.460 177.760 -2.300 RESID 63 (K): CA 57.564 57.564 58.688 -1.123 RESID 63 (K): CB 30.725 30.725 32.664 -1.939 RESID 63 (K): H 7.973 7.973 7.778 0.195 RESID 64 (H): N 115.273 115.273 116.182 -0.909 RESID 64 (H): CA 56.112 56.112 55.617 0.495 RESID 64 (H): CB 32.436 32.436 30.472 1.964 RESID 64 (H): H 7.544 7.544 7.656 -0.112 RESID 65 (V): N 118.682 118.682 118.511 0.171 RESID 65 (V): CA 66.038 66.038 62.834 3.204 RESID 65 (V): CB 30.027 30.027 32.262 -2.235 RESID 65 (V): H 6.787 6.787 7.139 -0.352 RESID 68 (N): N 112.108 112.108 118.464 -6.356 RESID 68 (N): C 174.884 174.884 173.842 1.042 RESID 68 (N): CA 51.027 51.027 52.360 -1.333 RESID 68 (N): CB 40.232 40.232 39.145 1.087 RESID 68 (N): H 7.009 7.009 8.311 -1.302 RESID 69 (I): N 123.325 123.325 123.745 -0.420 RESID 69 (I): C 174.394 174.394 175.329 -0.935 RESID 69 (I): CA 60.107 60.107 61.792 -1.685 RESID 69 (I): CB 38.267 38.267 38.561 -0.294 RESID 69 (I): H 7.150 7.150 8.130 -0.980 RESID 70 (R): N 126.722 126.722 127.696 -0.974 RESID 70 (R): C 174.590 174.590 174.483 0.107 RESID 70 (R): CA 53.247 53.247 54.407 -1.160 RESID 70 (R): CB 32.372 32.372 34.766 -2.393 RESID 70 (R): H 8.902 8.902 9.194 -0.292 RESID 71 (I): N 119.978 119.978 120.469 -0.491 RESID 71 (I): C 175.583 175.583 175.782 -0.199 RESID 71 (I): CA 59.824 59.824 59.827 -0.003 RESID 71 (I): CB 37.760 37.760 40.342 -2.582 RESID 71 (I): H 7.491 7.491 8.842 -1.351 RESID 72 (K): N 128.530 128.530 125.939 2.591 RESID 72 (K): C 177.703 177.703 175.995 1.708 RESID 72 (K): CA 57.201 57.201 55.274 1.927 RESID 72 (K): CB 31.485 31.485 30.866 0.619 RESID 72 (K): H 8.523 8.523 8.529 -0.006 RESID 73 (G): N 113.806 113.806 109.991 3.815 RESID 73 (G): C 173.781 173.781 172.934 0.847 RESID 73 (G): CA 45.822 45.822 45.177 0.645 RESID 73 (G): H 8.791 8.791 8.266 0.525 RESID 74 (L): N 120.490 120.490 118.445 2.045 RESID 74 (L): C 175.840 175.840 173.460 2.380 RESID 74 (L): CA 53.691 53.691 54.452 -0.761 RESID 74 (L): CB 44.161 44.161 45.067 -0.906 RESID 74 (L): H 7.393 7.393 7.263 0.130 RESID 75 (S): N 120.038 120.038 115.486 4.552 RESID 75 (S): C 173.205 173.205 173.140 0.065 RESID 75 (S): CA 57.887 57.887 57.592 0.295 RESID 75 (S): CB 63.049 63.049 64.922 -1.873 RESID 75 (S): H 8.917 8.917 8.120 0.797 RESID 76 (F): N 119.586 119.586 118.001 1.585 RESID 76 (F): C 173.536 173.536 173.494 0.042 RESID 76 (F): CA 55.426 55.426 55.926 -0.500 RESID 76 (F): CB 42.006 42.006 41.867 0.139 RESID 76 (F): H 8.003 8.003 8.423 -0.420 RESID 77 (S): N 114.943 114.943 115.937 -0.994 RESID 77 (S): C 173.438 173.438 172.292 1.146 RESID 77 (S): CA 56.152 56.152 57.201 -1.049 RESID 77 (S): CB 65.204 65.204 65.938 -0.734 RESID 77 (S): H 8.907 8.907 8.761 0.146 RESID 78 (V): N 124.791 124.791 124.757 0.034 RESID 78 (V): CA 62.044 62.044 60.354 1.690 RESID 78 (V): CB 32.182 32.182 34.141 -1.959 RESID 78 (V): H 8.892 8.892 8.268 0.624 RESID 79 (K): N 129.667 129.667 128.791 0.876 RESID 79 (K): CA 56.192 56.192 54.180 2.012 RESID 79 (K): CB 32.372 32.372 34.802 -2.430 RESID 79 (K): H 9.049 9.049 8.652 0.397 RESID 82 (G): N 117.263 117.263 114.193 3.070 RESID 82 (G): C 171.710 171.710 174.547 -2.837 RESID 82 (G): CA 43.925 43.925 46.623 -2.698 RESID 82 (G): H 8.044 8.044 8.476 -0.432 RESID 83 (E): N 117.203 117.203 120.305 -3.102 RESID 83 (E): C 178.695 178.695 177.863 0.832 RESID 83 (E): CA 58.977 58.977 57.413 1.564 RESID 83 (E): CB 29.837 29.837 30.059 -0.222 RESID 83 (E): H 8.296 8.296 8.449 -0.153 RESID 84 (R): N 113.818 113.818 119.013 -5.195 RESID 84 (R): C 175.877 175.877 175.185 0.692 RESID 84 (R): CA 53.731 53.731 55.486 -1.755 RESID 84 (R): CB 31.295 31.295 29.590 1.705 RESID 84 (R): H 8.342 8.342 7.897 0.445 RESID 85 (K): N 119.354 119.354 121.769 -2.415 RESID 85 (K): C 174.516 174.516 174.266 0.250 RESID 85 (K): CA 54.740 54.740 55.643 -0.903 RESID 85 (K): CB 34.844 34.844 34.777 0.067 RESID 85 (K): H 6.822 6.822 7.725 -0.903 RESID 86 (C): N 125.928 125.928 123.678 2.250 RESID 86 (C): C 171.600 171.600 173.454 -1.854 RESID 86 (C): CA 55.627 55.627 57.894 -2.267 RESID 86 (C): CB 30.344 30.344 30.460 -0.116 RESID 86 (C): H 9.084 9.084 9.492 -0.408 RESID 87 (V): N 126.612 126.612 125.604 1.008 RESID 87 (V): C 174.431 174.431 174.586 -0.155 RESID 87 (V): CA 61.317 61.317 61.587 -0.270 RESID 87 (V): CB 33.196 33.196 32.540 0.656 RESID 87 (V): H 8.705 8.705 8.799 -0.094 RESID 88 (L): N 127.748 127.748 123.179 4.569 RESID 88 (L): C 175.227 175.227 174.447 0.780 RESID 88 (L): CA 52.520 52.520 52.691 -0.172 RESID 88 (L): CB 44.605 44.605 46.084 -1.479 RESID 88 (L): H 9.417 9.417 8.751 0.666 RESID 89 (F): N 120.981 120.981 118.516 2.465 RESID 89 (F): C 176.906 176.906 176.070 0.836 RESID 89 (F): CA 55.587 55.587 56.182 -0.595 RESID 89 (F): CB 38.901 38.901 41.822 -2.921 RESID 89 (F): H 8.937 8.937 8.529 0.408 RESID 90 (I): N 119.928 119.928 118.075 1.853 RESID 90 (I): C 173.781 173.781 174.974 -1.193 RESID 90 (I): CA 58.654 58.654 59.807 -1.153 RESID 90 (I): CB 40.612 40.612 39.874 0.738 RESID 90 (I): H 9.230 9.230 9.169 0.061 RESID 91 (E): N 124.339 124.339 124.572 -0.233 RESID 91 (E): C 175.607 175.607 175.333 0.274 RESID 91 (E): CA 54.619 54.619 54.717 -0.097 RESID 91 (E): CB 29.837 29.837 33.316 -3.478 RESID 91 (E): H 8.175 8.175 9.043 -0.868 RESID 92 (W): N 127.516 127.516 124.938 2.578 RESID 92 (W): C 175.203 175.203 176.372 -1.169 RESID 92 (W): CA 56.233 56.233 55.019 1.214 RESID 92 (W): CB 30.661 30.661 29.354 1.307 RESID 92 (W): H 9.306 9.306 8.576 0.730 RESID 93 (E): N 127.834 127.834 126.287 1.547 RESID 93 (E): C 175.668 175.668 176.139 -0.471 RESID 93 (E): CA 56.878 56.878 57.685 -0.807 RESID 93 (E): CB 26.034 26.034 27.750 -1.716 RESID 93 (E): H 8.796 8.796 9.191 -0.395 RESID 94 (K): N 108.931 108.931 112.792 -3.861 RESID 94 (K): C 175.423 175.423 175.949 -0.526 RESID 94 (K): CA 57.443 57.443 57.714 -0.271 RESID 94 (K): CB 28.633 28.633 31.407 -2.774 RESID 94 (K): H 8.498 8.498 8.729 -0.232 RESID 95 (K): N 121.737 121.737 120.727 1.010 RESID 95 (K): C 174.443 174.443 175.157 -0.714 RESID 95 (K): CA 54.417 54.417 56.604 -2.187 RESID 95 (K): CB 34.464 34.464 34.250 0.214 RESID 95 (K): H 7.761 7.761 7.745 0.016 RESID 96 (T): N 116.067 116.067 115.737 0.330 RESID 96 (T): C 174.296 174.296 173.633 0.663 RESID 96 (T): CA 61.115 61.115 61.425 -0.310 RESID 96 (T): CB 69.450 69.450 71.598 -2.148 RESID 96 (T): H 7.761 7.761 8.368 -0.607 RESID 97 (Y): N 124.229 124.229 125.356 -1.127 RESID 97 (Y): C 173.536 173.536 173.690 -0.154 RESID 97 (Y): CA 55.950 55.950 56.367 -0.417 RESID 97 (Y): CB 41.182 41.182 42.872 -1.690 RESID 97 (Y): H 9.018 9.018 9.458 -0.440 RESID 98 (Q): N 123.435 123.435 123.876 -0.441 RESID 98 (Q): C 173.266 173.266 173.673 -0.407 RESID 98 (Q): CA 55.143 55.143 55.445 -0.302 RESID 98 (Q): CB 29.013 29.013 29.842 -0.829 RESID 98 (Q): H 8.781 8.781 8.893 -0.112 RESID 99 (L): N 130.119 130.119 127.847 2.272 RESID 99 (L): C 173.867 173.867 173.981 -0.114 RESID 99 (L): CA 52.520 52.520 53.228 -0.708 RESID 99 (L): CB 44.605 44.605 45.403 -0.798 RESID 99 (L): H 9.104 9.104 8.724 0.380 RESID 100 (D): N 125.182 125.182 127.375 -2.193 RESID 100 (D): C 172.837 172.837 174.703 -1.866 RESID 100 (D): CA 51.754 51.754 53.336 -1.582 RESID 100 (D): CB 39.344 39.344 43.525 -4.181 RESID 100 (D): H 9.089 9.089 8.798 0.291 RESID 101 (L): N 121.174 121.174 122.020 -0.846 RESID 101 (L): C 174.529 174.529 174.885 -0.356 RESID 101 (L): CA 51.915 51.915 53.115 -1.200 RESID 101 (L): CB 43.908 43.908 45.710 -1.802 RESID 101 (L): H 8.458 8.458 9.127 -0.669 RESID 102 (F): N 119.464 119.464 120.254 -0.790 RESID 102 (F): C 176.293 176.293 175.283 1.010 RESID 102 (F): CA 54.054 54.054 55.258 -1.204 RESID 102 (F): CB 41.880 41.880 42.661 -0.781 RESID 102 (F): H 8.281 8.281 9.284 -1.003 RESID 103 (T): N 108.576 108.576 117.098 -8.522 RESID 103 (T): C 174.933 174.933 173.544 1.389 RESID 103 (T): CA 57.726 57.726 60.282 -2.556 RESID 103 (T): CB 71.288 71.288 69.321 1.967 RESID 103 (T): H 7.872 7.872 8.378 -0.506 RESID 104 (A): N 122.885 122.885 128.616 -5.731 RESID 104 (A): C 175.754 175.754 175.206 0.548 RESID 104 (A): CA 50.018 50.018 49.393 0.625 RESID 104 (A): CB 22.485 22.485 22.066 0.419 RESID 104 (A): H 8.660 8.660 9.195 -0.535 RESID 105 (L): N 120.881 120.881 119.175 1.706 RESID 105 (L): C 179.504 179.504 178.638 0.866 RESID 105 (L): CA 53.247 53.247 54.499 -1.252 RESID 105 (L): CB 41.753 41.753 43.603 -1.850 RESID 105 (L): H 8.226 8.226 8.340 -0.114 RESID 106 (A): N 124.901 124.901 123.962 0.939 RESID 106 (A): C 181.269 181.269 179.152 2.117 RESID 106 (A): CA 56.313 56.313 54.645 1.668 RESID 106 (A): CB 17.224 17.224 19.033 -1.809 RESID 106 (A): H 8.392 8.392 8.568 -0.176 RESID 107 (E): N 116.409 116.409 116.675 -0.266 RESID 107 (E): C 177.764 177.764 176.946 0.818 RESID 107 (E): CA 58.533 58.533 57.994 0.539 RESID 107 (E): CB 27.936 27.936 29.594 -1.658 RESID 107 (E): H 9.664 9.664 8.665 0.999 RESID 108 (E): N 116.189 116.189 117.152 -0.963 RESID 108 (E): CA 55.143 55.143 56.240 -1.097 RESID 108 (E): CB 29.837 29.837 28.194 1.643 RESID 108 (E): H 7.589 7.589 7.750 -0.161 RESID 109 (K): N 119.928 119.928 121.565 -1.637 RESID 109 (K): CA 62.851 62.851 61.010 1.841 RESID 109 (K): CB 30.471 30.471 30.646 -0.175 RESID 109 (K): H 7.514 7.514 7.698 -0.184 RESID 111 (Y): N 114.930 114.930 118.944 -4.014 RESID 111 (Y): C 179.504 179.504 177.644 1.860 RESID 111 (Y): CA 59.017 59.017 61.924 -2.907 RESID 111 (Y): CB 35.668 35.668 37.760 -2.092 RESID 111 (Y): H 6.393 6.393 8.527 -2.134 RESID 112 (A): N 124.901 124.901 121.952 2.949 RESID 112 (A): C 179.173 179.173 179.461 -0.288 RESID 112 (A): CA 54.901 54.901 55.450 -0.549 RESID 112 (A): CB 18.112 18.112 18.315 -0.203 RESID 112 (A): H 8.554 8.554 8.001 0.553 RESID 113 (I): N 119.464 119.464 120.114 -0.650 RESID 113 (I): C 178.499 178.499 177.648 0.851 RESID 113 (I): CA 66.281 66.281 63.926 2.355 RESID 113 (I): CB 37.316 37.316 37.790 -0.474 RESID 113 (I): H 8.680 8.680 7.579 1.101 RESID 114 (F): N 122.922 122.922 121.970 0.952 RESID 114 (F): C 178.217 178.217 178.077 0.140 RESID 114 (F): CA 61.559 61.559 60.329 1.230 RESID 114 (F): CB 39.471 39.471 38.490 0.981 RESID 114 (F): H 7.721 7.721 8.560 -0.839 RESID 115 (H): N 118.560 118.560 119.084 -0.524 RESID 115 (H): C 177.286 177.286 177.029 0.257 RESID 115 (H): CA 59.380 59.380 59.728 -0.348 RESID 115 (H): CB 31.865 31.865 30.263 1.602 RESID 115 (H): H 8.155 8.155 8.444 -0.289 RESID 116 (F): N 111.472 111.472 116.938 -5.466 RESID 116 (F): C 179.026 179.026 177.856 1.170 RESID 116 (F): CA 59.461 59.461 60.140 -0.679 RESID 116 (F): CB 37.189 37.189 38.816 -1.627 RESID 116 (F): H 8.564 8.564 8.018 0.546 RESID 117 (T): N 119.012 119.012 112.114 6.898 RESID 117 (T): C 172.935 172.935 175.690 -2.755 RESID 117 (T): CA 67.088 67.088 65.012 2.076 RESID 117 (T): CB 37.126 37.126 68.963 -31.837 RESID 117 (T): H 7.620 7.620 8.427 -0.807 RESID 118 (G): N 107.917 107.917 109.993 -2.076 RESID 118 (G): CA 44.167 44.167 42.392 1.775 RESID 118 (G): H 6.666 6.666 7.703 -1.037 RESID 121 (S): N 113.354 113.354 118.522 -5.168 RESID 121 (S): C 176.061 176.061 176.053 0.008 RESID 121 (S): CA 61.035 61.035 62.407 -1.372 RESID 121 (S): H 8.322 8.322 8.202 0.120 RESID 122 (Y): N 124.681 124.681 122.432 2.249 RESID 122 (Y): C 176.293 176.293 177.151 -0.858 RESID 122 (Y): CA 59.057 59.057 61.489 -2.432 RESID 122 (Y): CB 38.711 38.711 38.412 0.299 RESID 122 (Y): H 6.514 6.514 8.446 -1.932 RESID 123 (L): N 117.997 117.997 119.653 -1.656 RESID 123 (L): C 179.774 179.774 178.992 0.782 RESID 123 (L): CA 56.878 56.878 56.987 -0.109 RESID 123 (L): CB 39.978 39.978 40.843 -0.865 RESID 123 (L): H 7.428 7.428 7.806 -0.378 RESID 124 (I): N 119.012 119.012 120.907 -1.895 RESID 124 (I): C 178.830 178.830 177.996 0.834 RESID 124 (I): CA 65.151 65.151 65.305 -0.154 RESID 124 (I): CB 37.063 37.063 37.236 -0.173 RESID 124 (I): H 8.453 8.453 8.409 0.044 RESID 125 (R): N 121.174 121.174 119.237 1.937 RESID 125 (R): C 179.762 179.762 178.988 0.774 RESID 125 (R): CA 59.057 59.057 58.210 0.847 RESID 125 (R): CB 28.950 28.950 29.315 -0.365 RESID 125 (R): H 7.004 7.004 8.020 -1.016 RESID 126 (I): N 122.299 122.299 120.129 2.170 RESID 126 (I): C 178.352 178.352 177.438 0.914 RESID 126 (I): CA 62.205 62.205 64.565 -2.360 RESID 126 (I): CB 35.415 35.415 37.086 -1.671 RESID 126 (I): H 7.579 7.579 7.954 -0.375 RESID 127 (R): N 119.354 119.354 120.763 -1.409 RESID 127 (R): C 179.786 179.786 178.608 1.178 RESID 127 (R): CA 59.986 59.986 59.638 0.348 RESID 127 (R): CB 29.330 29.330 30.113 -0.784 RESID 127 (R): H 8.715 8.715 7.980 0.735 RESID 128 (A): N 122.873 122.873 120.672 2.201 RESID 128 (A): C 180.325 180.325 179.386 0.939 RESID 128 (A): CA 54.740 54.740 54.598 0.142 RESID 128 (A): CB 17.161 17.161 18.237 -1.076 RESID 128 (A): H 7.978 7.978 8.225 -0.247 RESID 129 (A): N 121.846 121.846 121.683 0.163 RESID 129 (A): C 181.539 181.539 179.840 1.699 RESID 129 (A): CA 54.498 54.498 54.767 -0.269 RESID 129 (A): CB 17.478 17.478 18.587 -1.109 RESID 129 (A): H 7.519 7.519 7.988 -0.469 RESID 130 (L): N 119.134 119.134 118.200 0.934 RESID 130 (L): C 179.909 179.909 179.035 0.874 RESID 130 (L): CA 56.999 56.999 56.934 0.064 RESID 130 (L): CB 40.422 40.422 41.792 -1.370 RESID 130 (L): H 8.296 8.296 8.495 -0.199 RESID 131 (K): N 122.299 122.299 120.383 1.916 RESID 131 (K): C 180.289 180.289 179.481 0.808 RESID 131 (K): CA 59.017 59.017 59.699 -0.682 RESID 131 (K): CB 31.232 31.232 32.145 -0.913 RESID 131 (K): H 8.281 8.281 7.787 0.494 RESID 132 (K): N 118.743 118.743 118.490 0.253 RESID 132 (K): C 177.482 177.482 177.748 -0.266 RESID 132 (K): CA 58.492 58.492 58.403 0.089 RESID 132 (K): CB 31.232 31.232 32.199 -0.967 RESID 132 (K): H 7.317 7.317 7.703 -0.386 RESID 133 (K): N 117.093 117.093 117.158 -0.065 RESID 133 (K): C 174.614 174.614 176.068 -1.454 RESID 133 (K): CA 54.780 54.780 55.853 -1.073 RESID 133 (K): CB 32.182 32.182 32.929 -0.747 RESID 133 (K): H 7.327 7.327 7.666 -0.339 RESID 134 (N): N 113.012 113.012 115.678 -2.666 RESID 134 (N): C 173.965 173.965 173.399 0.566 RESID 134 (N): CA 54.296 54.296 54.567 -0.271 RESID 134 (N): CB 36.175 36.175 37.381 -1.206 RESID 134 (N): H 7.938 7.938 7.958 -0.020 RESID 135 (Y): N 115.725 115.725 119.654 -3.929 RESID 135 (Y): C 176.342 176.342 174.856 1.486 RESID 135 (Y): CA 55.668 55.668 57.223 -1.555 RESID 135 (Y): CB 41.563 41.563 40.124 1.439 RESID 135 (Y): H 7.741 7.741 8.307 -0.566 RESID 136 (K): N 122.641 122.641 125.132 -2.491 RESID 136 (K): C 173.475 173.475 174.513 -1.038 RESID 136 (K): CA 54.901 54.901 54.609 0.292 RESID 136 (K): CB 34.718 34.718 36.747 -2.029 RESID 136 (K): H 9.296 9.296 9.113 0.183 RESID 137 (L): N 127.284 127.284 123.174 4.110 RESID 137 (L): C 175.423 175.423 176.105 -0.682 RESID 137 (L): CA 53.126 53.126 53.079 0.047 RESID 137 (L): CB 45.746 45.746 42.530 3.216 RESID 137 (L): H 8.776 8.776 8.575 0.201 RESID 138 (N): N 125.818 125.818 119.578 6.240 RESID 138 (N): C 174.933 174.933 175.207 -0.274 RESID 138 (N): CA 52.117 52.117 52.511 -0.394 RESID 138 (N): CB 37.506 37.506 42.445 -4.939 RESID 138 (N): H 8.811 8.811 8.271 0.540 RESID 139 (Q): N 116.861 116.861 118.824 -1.963 RESID 139 (Q): CA 56.838 56.838 58.195 -1.357 RESID 139 (Q): CB 25.717 25.717 28.397 -2.680 RESID 139 (Q): H 9.220 9.220 8.875 0.345 RESID 140 (Y): N 120.600 120.600 119.696 0.904 RESID 140 (Y): CA 56.757 56.757 57.792 -1.035 RESID 140 (Y): CB 37.570 37.570 38.071 -0.501 RESID 140 (Y): H 8.549 8.549 8.439 0.110 RESID 141 (G): N 105.986 105.986 107.882 -1.896 RESID 141 (G): CA 43.844 43.844 44.376 -0.532 RESID 141 (G): H 7.186 7.186 7.803 -0.617 RESID 142 (L): N 120.038 120.038 116.430 3.608 RESID 142 (L): C 173.340 173.340 175.935 -2.595 RESID 142 (L): CA 52.520 52.520 53.309 -0.788 RESID 142 (L): CB 44.351 44.351 43.451 0.900 RESID 142 (L): H 7.539 7.539 8.263 -0.724 RESID 143 (F): N 124.229 124.229 119.223 5.006 RESID 143 (F): C 173.977 173.977 175.051 -1.074 RESID 143 (F): CA 52.641 52.641 55.174 -2.533 RESID 143 (F): CB 44.668 44.668 40.743 3.925 RESID 143 (F): H 9.084 9.084 9.057 0.027 RESID 144 (K): N 127.858 127.858 122.607 5.251 RESID 144 (K): C 175.092 175.092 176.727 -1.635 RESID 144 (K): CA 58.856 58.856 54.411 4.445 RESID 144 (K): CB 38.584 38.584 35.101 3.483 RESID 144 (K): H 9.281 9.281 8.964 0.317 RESID 145 (N): N 128.188 128.188 125.875 2.313 RESID 145 (N): C 175.779 175.779 174.979 0.800 RESID 145 (N): CA 57.726 57.726 54.387 3.339 RESID 145 (N): CB 34.654 34.654 37.735 -3.081 RESID 145 (N): H 9.205 9.205 9.320 -0.115 RESID 146 (Q): N 129.655 129.655 112.813 16.842 RESID 146 (Q): C 175.399 175.399 174.144 1.255 RESID 146 (Q): CA 58.815 58.815 57.237 1.578 RESID 146 (Q): CB 32.626 32.626 28.117 4.509 RESID 146 (Q): H 8.983 8.983 8.632 0.351 RESID 147 (T): N 117.936 117.936 115.037 2.899 RESID 147 (T): C 173.254 173.254 173.299 -0.045 RESID 147 (T): CA 61.721 61.721 61.207 0.514 RESID 147 (T): CB 70.274 70.274 69.751 0.523 RESID 147 (T): H 8.029 8.029 7.777 0.252 RESID 148 (L): N 130.681 130.681 130.914 -0.233 RESID 148 (L): CA 55.466 55.466 55.445 0.021 RESID 148 (L): CB 41.689 41.689 42.593 -0.904 RESID 148 (L): H 8.635 8.635 8.910 -0.275 RESID 149 (V): N 130.803 130.803 124.364 6.439 RESID 149 (V): CA 59.178 59.178 58.099 1.079 RESID 149 (V): CB 31.675 31.675 33.767 -2.092 RESID 149 (V): H 8.968 8.968 9.179 -0.211 RESID 151 (L): N 124.290 124.290 117.539 6.751 RESID 151 (L): CA 54.013 54.013 53.772 0.241 RESID 151 (L): CB 44.098 44.098 39.381 4.717 RESID 151 (L): H 7.872 7.872 8.496 -0.624 RESID 153 (I): N 114.943 114.943 118.276 -3.333 RESID 153 (I): C 175.877 175.877 174.821 1.056 RESID 153 (I): CA 58.694 58.694 58.858 -0.164 RESID 153 (I): CB 41.689 41.689 39.170 2.519 RESID 153 (I): H 7.125 7.125 7.586 -0.461 RESID 154 (T): N 111.766 111.766 112.892 -1.126 RESID 154 (T): C 174.945 174.945 173.995 0.950 RESID 154 (T): CA 62.124 62.124 62.843 -0.719 RESID 154 (T): CB 70.718 70.718 69.676 1.042 RESID 154 (T): H 9.286 9.286 8.295 0.991 RESID 155 (T): N 111.766 111.766 113.601 -1.835 RESID 155 (T): CA 58.936 58.936 60.151 -1.215 RESID 155 (T): CB 72.683 72.683 71.618 1.065 RESID 155 (T): H 7.645 7.645 7.403 0.242 RESID 157 (K): N 119.464 119.464 117.869 1.595 RESID 157 (K): C 178.781 178.781 178.554 0.227 RESID 157 (K): CA 60.026 60.026 59.715 0.311 RESID 157 (K): CB 31.422 31.422 31.422 0.000 RESID 157 (K): H 8.175 8.175 8.304 -0.129 RESID 158 (E): N 118.340 118.340 118.397 -0.057 RESID 158 (E): C 178.867 178.867 178.881 -0.014 RESID 158 (E): CA 58.492 58.492 58.960 -0.468 RESID 158 (E): CB 29.330 29.330 28.894 0.436 RESID 158 (E): H 7.519 7.519 8.214 -0.695 RESID 159 (L): N 120.710 120.710 121.290 -0.580 RESID 159 (L): C 176.526 176.526 178.556 -2.030 RESID 159 (L): CA 58.170 58.170 58.235 -0.065 RESID 159 (L): CB 39.915 39.915 41.574 -1.659 RESID 159 (L): H 7.524 7.524 8.004 -0.480 RESID 160 (I): N 118.217 118.217 118.775 -0.558 RESID 160 (I): C 177.213 177.213 178.015 -0.802 RESID 160 (I): CA 65.030 65.030 65.489 -0.459 RESID 160 (I): CB 37.506 37.506 37.239 0.267 RESID 160 (I): H 7.741 7.741 7.801 -0.060 RESID 161 (K): N 118.450 118.450 119.938 -1.488 RESID 161 (K): C 180.999 180.999 179.846 1.153 RESID 161 (K): CA 58.815 58.815 59.454 -0.639 RESID 161 (K): CB 30.978 30.978 32.194 -1.216 RESID 161 (K): H 7.382 7.382 7.970 -0.588 RESID 162 (E): N 121.846 121.846 121.160 0.686 RESID 162 (E): C 178.818 178.818 178.455 0.363 RESID 162 (E): CA 58.049 58.049 58.873 -0.824 RESID 162 (E): CB 27.936 27.936 29.334 -1.398 RESID 162 (E): H 8.210 8.210 7.903 0.307 RESID 163 (L): N 116.751 116.751 114.920 1.831 RESID 163 (L): C 176.784 176.784 177.164 -0.380 RESID 163 (L): CA 55.022 55.022 55.272 -0.250 RESID 163 (L): CB 41.309 41.309 42.031 -0.722 RESID 163 (L): H 7.796 7.796 7.509 0.287 RESID 164 (G): N 104.849 104.849 105.323 -0.474 RESID 164 (G): C 174.492 174.492 174.227 0.265 RESID 164 (G): CA 44.732 44.732 45.368 -0.636 RESID 164 (G): H 7.589 7.589 7.584 0.005 RESID 165 (F): N 118.902 118.902 119.894 -0.992 RESID 165 (F): CA 55.668 55.668 56.164 -0.496 RESID 165 (F): CB 40.485 40.485 42.486 -2.001 RESID 165 (F): H 7.251 7.251 7.742 -0.491 RESID 166 (T): N 117.093 117.093 116.371 0.722 RESID 166 (T): CA 62.245 62.245 61.147 1.099 RESID 166 (T): CB 69.323 69.323 69.393 -0.070 RESID 166 (T): H 8.407 8.407 8.199 0.208 RESID 168 (R): N 127.431 127.431 120.173 7.258 RESID 168 (R): CA 52.238 52.238 54.350 -2.112 RESID 168 (R): CB 31.992 31.992 32.825 -0.833 RESID 168 (R): H 7.160 7.160 8.578 -1.418 RESID 171 (K): N 113.574 113.574 114.862 -1.288 RESID 171 (K): C 176.416 176.416 177.333 -0.917 RESID 171 (K): CA 57.605 57.605 57.297 0.308 RESID 171 (K): CB 31.929 31.929 30.928 1.001 RESID 171 (K): H 8.210 8.210 8.183 0.027 RESID 172 (K): N 117.313 117.313 117.893 -0.580 RESID 172 (K): C 175.717 175.717 176.735 -1.018 RESID 172 (K): CA 54.175 54.175 55.811 -1.636 RESID 172 (K): CB 31.612 31.612 32.935 -1.323 RESID 172 (K): H 7.761 7.761 7.633 0.128 RESID 173 (R): N 122.056 122.056 120.013 2.043 RESID 173 (R): C 172.850 172.850 174.896 -2.046 RESID 173 (R): CA 56.878 56.878 56.612 0.266 RESID 173 (R): CB 28.506 28.506 28.809 -0.303 RESID 173 (R): H 6.885 6.885 7.633 -0.748 N HA C CA CB H RESID 3 (T): -0.749 ----- 0.113 -0.075 0.647 0.300 RESID 4 (L): -1.055 ----- -0.091 -0.447 -2.459 -0.313 RESID 5 (I): -1.315 ----- 0.951 -1.145 -0.557 -0.524 RESID 6 (Q): 2.341 ----- 0.549 -0.596 0.752 -0.405 RESID 7 (G): 0.705 ----- -1.459 -0.257 ----- 0.520 RESID 8 (K): -1.101 ----- 0.684 0.637 -0.427 0.847 RESID 9 (K): 1.000 ----- 0.681 0.534 -0.814 -0.392 RESID 10 (I): 0.937 ----- -0.400 -1.470 -1.923 -0.383 RESID 11 (V): 0.314 ----- -0.342 0.005 -1.110 -0.540 RESID 12 (N): -0.307 ----- -0.072 -0.555 -1.065 -0.558 RESID 13 (H): 0.610 ----- 0.107 0.636 0.747 -0.628 RESID 14 (L): -3.419 ----- 0.925 -1.551 -0.581 -0.255 RESID 15 (R): 1.247 ----- -1.721 1.301 -1.260 -0.489 RESID 16 (S): -6.208 ----- 0.916 -2.516 -0.040 -0.683 RESID 17 (R): 0.971 ----- 0.619 1.212 1.159 -0.440 RESID 18 (L): -3.379 ----- 2.151 0.565 -3.213 0.813 RESID 19 (A): -0.908 ----- -1.007 -0.762 0.318 -0.422 RESID 20 (F): -4.395 ----- -1.208 0.654 -1.106 -0.273 RESID 21 (E): 0.198 ----- -0.421 0.098 -0.456 -1.301 RESID 22 (Y): -0.514 ----- 0.127 -0.912 -0.905 -0.340 RESID 23 (N): 2.132 ----- 0.306 -0.568 -1.278 -0.226 RESID 24 (G): 2.111 ----- -0.106 -0.030 ----- 0.362 RESID 25 (Q): 0.392 ----- -1.205 -0.967 0.375 -0.293 RESID 26 (L): -0.428 ----- -0.228 -0.464 -1.482 -0.238 RESID 27 (I): 3.370 ----- 0.912 -0.336 -2.326 -0.038 RESID 28 (K): -1.425 ----- 1.104 2.019 -1.447 -0.164 RESID 29 (I): 4.241 ----- 1.547 -0.258 -2.414 -0.746 RESID 30 (L): 6.880 ----- 0.711 1.270 -4.646 0.612 RESID 31 (S): 2.062 ----- 1.822 0.428 -1.144 -0.207 RESID 32 (K): -2.477 ----- -0.790 -0.698 -2.019 -0.191 RESID 33 (N): 3.853 ----- -1.957 -1.067 -3.050 0.044 RESID 34 (I): 0.021 ----- 1.379 0.050 -2.564 -0.452 RESID 35 (V): 3.624 ----- 1.005 -0.216 -1.346 0.806 RESID 36 (A): 0.691 ----- 0.972 0.620 -0.846 0.170 RESID 37 (V): -3.572 ----- -1.183 0.614 -1.120 -0.210 RESID 38 (G): -0.363 ----- -2.227 -0.091 ----- -0.715 RESID 39 (S): 1.404 ----- -0.946 0.346 -0.862 0.767 RESID 40 (L): -0.214 ----- 2.134 -0.113 -0.133 0.913 RESID 41 (R): 4.698 ----- -0.568 0.569 -1.558 -0.472 RESID 42 (R): -1.928 ----- -2.960 0.274 -1.837 -0.582 RESID 43 (E): -4.133 ----- 0.498 -0.831 -2.078 -0.394 RESID 44 (E): -1.944 ----- -1.190 -0.028 -1.359 -1.288 RESID 45 (K): -0.940 ----- 1.768 2.571 -2.006 -0.402 RESID 46 (M): -2.439 ----- ----- -1.078 -1.725 -0.116 RESID 47 (L): -1.870 ----- ----- -1.007 -0.627 0.106 RESID 49 (D): -1.342 ----- -0.954 -1.654 -2.138 0.076 RESID 50 (V): 0.567 ----- -0.712 1.583 -0.969 -0.368 RESID 51 (D): 1.375 ----- -0.823 -0.674 -0.930 -0.006 RESID 52 (L): 1.653 ----- -0.481 -0.757 -2.914 0.028 RESID 53 (L): -0.342 ----- ----- 1.937 -2.424 0.290 RESID 54 (I): -5.532 ----- ----- -4.073 -7.342 -0.269 RESID 58 (E): -1.918 ----- ----- -1.267 -1.795 -0.951 RESID 61 (L): -3.845 ----- -0.013 -2.562 -0.784 -0.489 RESID 62 (L): 0.476 ----- -0.955 0.405 -1.242 -0.755 RESID 63 (K): -0.861 ----- -2.300 -1.123 -1.939 0.195 RESID 64 (H): -0.909 ----- ----- 0.495 1.964 -0.112 RESID 65 (V): 0.171 ----- ----- 3.204 -2.235 -0.352 RESID 68 (N): -6.356 ----- 1.042 -1.333 1.087 -1.302 RESID 69 (I): -0.420 ----- -0.935 -1.685 -0.294 -0.980 RESID 70 (R): -0.974 ----- 0.107 -1.160 -2.393 -0.292 RESID 71 (I): -0.491 ----- -0.199 -0.003 -2.582 -1.351 RESID 72 (K): 2.591 ----- 1.708 1.927 0.619 -0.006 RESID 73 (G): 3.815 ----- 0.847 0.645 ----- 0.525 RESID 74 (L): 2.045 ----- 2.380 -0.761 -0.906 0.130 RESID 75 (S): 4.552 ----- 0.065 0.295 -1.873 0.797 RESID 76 (F): 1.585 ----- 0.042 -0.500 0.139 -0.420 RESID 77 (S): -0.994 ----- 1.146 -1.049 -0.734 0.146 RESID 78 (V): 0.034 ----- ----- 1.690 -1.959 0.624 RESID 79 (K): 0.876 ----- ----- 2.012 -2.430 0.397 RESID 82 (G): 3.070 ----- -2.837 -2.698 ----- -0.432 RESID 83 (E): -3.102 ----- 0.832 1.564 -0.222 -0.153 RESID 84 (R): -5.195 ----- 0.692 -1.755 1.705 0.445 RESID 85 (K): -2.415 ----- 0.250 -0.903 0.067 -0.903 RESID 86 (C): 2.250 ----- -1.854 -2.267 -0.116 -0.408 RESID 87 (V): 1.008 ----- -0.155 -0.270 0.656 -0.094 RESID 88 (L): 4.569 ----- 0.780 -0.172 -1.479 0.666 RESID 89 (F): 2.465 ----- 0.836 -0.595 -2.921 0.408 RESID 90 (I): 1.853 ----- -1.193 -1.153 0.738 0.061 RESID 91 (E): -0.233 ----- 0.274 -0.097 -3.478 -0.868 RESID 92 (W): 2.578 ----- -1.169 1.214 1.307 0.730 RESID 93 (E): 1.547 ----- -0.471 -0.807 -1.716 -0.395 RESID 94 (K): -3.861 ----- -0.526 -0.271 -2.774 -0.232 RESID 95 (K): 1.010 ----- -0.714 -2.187 0.214 0.016 RESID 96 (T): 0.330 ----- 0.663 -0.310 -2.148 -0.607 RESID 97 (Y): -1.127 ----- -0.154 -0.417 -1.690 -0.440 RESID 98 (Q): -0.441 ----- -0.407 -0.302 -0.829 -0.112 RESID 99 (L): 2.272 ----- -0.114 -0.708 -0.798 0.380 RESID 100 (D): -2.193 ----- -1.866 -1.582 -4.181 0.291 RESID 101 (L): -0.846 ----- -0.356 -1.200 -1.802 -0.669 RESID 102 (F): -0.790 ----- 1.010 -1.204 -0.781 -1.003 RESID 103 (T): -8.522 ----- 1.389 -2.556 1.967 -0.506 RESID 104 (A): -5.731 ----- 0.548 0.625 0.419 -0.535 RESID 105 (L): 1.706 ----- 0.866 -1.252 -1.850 -0.114 RESID 106 (A): 0.939 ----- 2.117 1.668 -1.809 -0.176 RESID 107 (E): -0.266 ----- 0.818 0.539 -1.658 0.999 RESID 108 (E): -0.963 ----- ----- -1.097 1.643 -0.161 RESID 109 (K): -1.637 ----- ----- 1.841 -0.175 -0.184 RESID 111 (Y): -4.014 ----- 1.860 -2.907 -2.092 -2.134 RESID 112 (A): 2.949 ----- -0.288 -0.549 -0.203 0.553 RESID 113 (I): -0.650 ----- 0.851 2.355 -0.474 1.101 RESID 114 (F): 0.952 ----- 0.140 1.230 0.981 -0.839 RESID 115 (H): -0.524 ----- 0.257 -0.348 1.602 -0.289 RESID 116 (F): -5.466 ----- 1.170 -0.679 -1.627 0.546 RESID 117 (T): 6.898 ----- -2.755 2.076 -31.837 -0.807 RESID 118 (G): -2.076 ----- ----- 1.775 ----- -1.037 RESID 121 (S): -5.168 ----- 0.008 -1.372 ----- 0.120 RESID 122 (Y): 2.249 ----- -0.858 -2.432 0.299 -1.932 RESID 123 (L): -1.656 ----- 0.782 -0.109 -0.865 -0.378 RESID 124 (I): -1.895 ----- 0.834 -0.154 -0.173 0.044 RESID 125 (R): 1.937 ----- 0.774 0.847 -0.365 -1.016 RESID 126 (I): 2.170 ----- 0.914 -2.360 -1.671 -0.375 RESID 127 (R): -1.409 ----- 1.178 0.348 -0.784 0.735 RESID 128 (A): 2.201 ----- 0.939 0.142 -1.076 -0.247 RESID 129 (A): 0.163 ----- 1.699 -0.269 -1.109 -0.469 RESID 130 (L): 0.934 ----- 0.874 0.064 -1.370 -0.199 RESID 131 (K): 1.916 ----- 0.808 -0.682 -0.913 0.494 RESID 132 (K): 0.253 ----- -0.266 0.089 -0.967 -0.386 RESID 133 (K): -0.065 ----- -1.454 -1.073 -0.747 -0.339 RESID 134 (N): -2.666 ----- 0.566 -0.271 -1.206 -0.020 RESID 135 (Y): -3.929 ----- 1.486 -1.555 1.439 -0.566 RESID 136 (K): -2.491 ----- -1.038 0.292 -2.029 0.183 RESID 137 (L): 4.110 ----- -0.682 0.047 3.216 0.201 RESID 138 (N): 6.240 ----- -0.274 -0.394 -4.939 0.540 RESID 139 (Q): -1.963 ----- ----- -1.357 -2.680 0.345 RESID 140 (Y): 0.904 ----- ----- -1.035 -0.501 0.110 RESID 141 (G): -1.896 ----- ----- -0.532 ----- -0.617 RESID 142 (L): 3.608 ----- -2.595 -0.788 0.900 -0.724 RESID 143 (F): 5.006 ----- -1.074 -2.533 3.925 0.027 RESID 144 (K): 5.251 ----- -1.635 4.445 3.483 0.317 RESID 145 (N): 2.313 ----- 0.800 3.339 -3.081 -0.115 RESID 146 (Q): 16.842 ----- 1.255 1.578 4.509 0.351 RESID 147 (T): 2.899 ----- -0.045 0.514 0.523 0.252 RESID 148 (L): -0.233 ----- ----- 0.021 -0.904 -0.275 RESID 149 (V): 6.439 ----- ----- 1.079 -2.092 -0.211 RESID 151 (L): 6.751 ----- ----- 0.241 4.717 -0.624 RESID 153 (I): -3.333 ----- 1.056 -0.164 2.519 -0.461 RESID 154 (T): -1.126 ----- 0.950 -0.719 1.042 0.991 RESID 155 (T): -1.835 ----- ----- -1.215 1.065 0.242 RESID 157 (K): 1.595 ----- 0.227 0.311 0.000 -0.129 RESID 158 (E): -0.057 ----- -0.014 -0.468 0.436 -0.695 RESID 159 (L): -0.580 ----- -2.030 -0.065 -1.659 -0.480 RESID 160 (I): -0.558 ----- -0.802 -0.459 0.267 -0.060 RESID 161 (K): -1.488 ----- 1.153 -0.639 -1.216 -0.588 RESID 162 (E): 0.686 ----- 0.363 -0.824 -1.398 0.307 RESID 163 (L): 1.831 ----- -0.380 -0.250 -0.722 0.287 RESID 164 (G): -0.474 ----- 0.265 -0.636 ----- 0.005 RESID 165 (F): -0.992 ----- ----- -0.496 -2.001 -0.491 RESID 166 (T): 0.722 ----- ----- 1.099 -0.070 0.208 RESID 168 (R): 7.258 ----- ----- -2.112 -0.833 -1.418 RESID 171 (K): -1.288 ----- -0.917 0.308 1.001 0.027 RESID 172 (K): -0.580 ----- -1.018 -1.636 -1.323 0.128 RESID 173 (R): 2.043 ----- -2.046 0.266 -0.303 -0.748 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 153 Average Difference: -0.212 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 131 Average Difference: -0.014 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 153 Average Difference: 0.213 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 3.247 ppm Count: 144 Average Difference: 1.030 +/- 3.090 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 153 Average Difference: 0.177 +/- 0.561 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 122.596 0.216 RESID 2 (L): C 175.742 175.742 176.225 -0.483 RESID 2 (L): CA 54.134 54.134 53.116 1.018 RESID 2 (L): CB 42.842 42.842 45.697 -2.855 RESID 2 (L): H 8.756 8.756 8.708 0.048 RESID 3 (T): N 113.000 113.000 112.072 0.928 RESID 3 (T): C 175.938 175.938 175.307 0.631 RESID 3 (T): CA 60.550 60.550 60.084 0.466 RESID 3 (T): CB 70.781 70.781 70.877 -0.096 RESID 3 (T): H 8.428 8.428 8.007 0.421 RESID 4 (L): N 122.531 122.531 122.821 -0.290 RESID 4 (L): C 178.463 178.463 178.466 -0.003 RESID 4 (L): CA 58.129 58.129 58.337 -0.208 RESID 4 (L): CB 39.534 39.534 42.053 -2.519 RESID 4 (L): H 7.731 7.731 8.091 -0.360 RESID 5 (I): N 115.505 115.505 116.172 -0.667 RESID 5 (I): C 178.573 178.573 177.942 0.631 RESID 5 (I): CA 63.738 63.738 64.463 -0.725 RESID 5 (I): CB 36.872 36.872 37.321 -0.449 RESID 5 (I): H 7.645 7.645 7.930 -0.285 RESID 6 (Q): N 121.626 121.626 119.568 2.058 RESID 6 (Q): C 179.014 179.014 178.718 0.296 RESID 6 (Q): CA 58.331 58.331 59.267 -0.936 RESID 6 (Q): CB 28.189 28.189 27.881 0.308 RESID 6 (Q): H 7.645 7.645 7.683 -0.038 RESID 7 (G): N 107.684 107.684 106.586 1.098 RESID 7 (G): C 174.749 174.749 176.282 -1.533 RESID 7 (G): CA 46.790 46.790 46.930 -0.140 RESID 7 (G): H 8.660 8.660 8.002 0.658 RESID 8 (K): N 120.942 120.942 122.231 -1.289 RESID 8 (K): C 179.455 179.455 178.857 0.598 RESID 8 (K): CA 59.905 59.905 59.278 0.627 RESID 8 (K): CB 31.422 31.422 32.045 -0.623 RESID 8 (K): H 8.518 8.518 7.467 1.051 RESID 9 (K): N 120.710 120.710 119.712 0.998 RESID 9 (K): C 179.823 179.823 179.323 0.500 RESID 9 (K): CA 59.622 59.622 59.899 -0.277 RESID 9 (K): CB 31.295 31.295 32.505 -1.210 RESID 9 (K): H 7.731 7.731 8.244 -0.513 RESID 10 (I): N 121.345 121.345 120.794 0.551 RESID 10 (I): C 177.789 177.789 178.225 -0.436 RESID 10 (I): CA 64.465 64.465 65.652 -1.187 RESID 10 (I): CB 36.365 36.365 38.204 -1.839 RESID 10 (I): H 7.711 7.711 8.291 -0.580 RESID 11 (V): N 120.258 120.258 119.899 0.359 RESID 11 (V): C 177.372 177.372 177.693 -0.321 RESID 11 (V): CA 67.451 67.451 67.067 0.384 RESID 11 (V): CB 30.534 30.534 31.597 -1.063 RESID 11 (V): H 7.918 7.918 8.290 -0.372 RESID 12 (N): N 116.971 116.971 117.771 -0.800 RESID 12 (N): C 177.445 177.445 177.340 0.105 RESID 12 (N): CA 56.112 56.112 56.432 -0.320 RESID 12 (N): CB 37.633 37.633 38.544 -0.911 RESID 12 (N): H 7.993 7.993 8.563 -0.570 RESID 13 (H): N 120.258 120.258 119.531 0.727 RESID 13 (H): C 177.862 177.862 177.816 0.046 RESID 13 (H): CA 59.098 59.098 59.534 -0.436 RESID 13 (H): CB 31.232 31.232 30.358 0.874 RESID 13 (H): H 7.741 7.741 8.253 -0.512 RESID 14 (L): N 116.641 116.641 119.919 -3.278 RESID 14 (L): C 179.186 179.186 178.299 0.887 RESID 14 (L): CA 56.757 56.757 58.357 -1.600 RESID 14 (L): CB 41.119 41.119 41.477 -0.358 RESID 14 (L): H 8.221 8.221 8.502 -0.281 RESID 15 (R): N 115.957 115.957 114.584 1.373 RESID 15 (R): C 176.330 176.330 178.285 -1.955 RESID 15 (R): CA 59.703 59.703 58.590 1.113 RESID 15 (R): CB 29.077 29.077 30.403 -1.326 RESID 15 (R): H 7.968 7.968 8.336 -0.368 RESID 16 (S): N 109.395 109.395 115.934 -6.539 RESID 16 (S): C 176.024 176.024 175.039 0.985 RESID 16 (S): CA 57.282 57.282 60.399 -3.117 RESID 16 (S): CB 63.683 63.683 63.465 0.218 RESID 16 (S): H 6.963 6.963 7.427 -0.464 RESID 17 (R): N 122.775 122.775 121.735 1.040 RESID 17 (R): C 174.590 174.590 173.985 0.605 RESID 17 (R): CA 56.273 56.273 54.945 1.328 RESID 17 (R): CB 31.802 31.802 30.444 1.358 RESID 17 (R): H 7.781 7.781 8.344 -0.563 RESID 18 (L): N 122.421 122.421 125.871 -3.450 RESID 18 (L): C 176.281 176.281 174.019 2.262 RESID 18 (L): CA 54.780 54.780 54.437 0.343 RESID 18 (L): CB 43.211 43.211 46.974 -3.763 RESID 18 (L): H 8.650 8.650 7.750 0.900 RESID 19 (A): N 126.441 126.441 126.618 -0.177 RESID 19 (A): C 173.904 173.904 174.873 -0.969 RESID 19 (A): CA 50.866 50.866 51.592 -0.726 RESID 19 (A): CB 22.865 22.865 22.284 0.581 RESID 19 (A): H 8.609 8.609 8.915 -0.306 RESID 20 (F): N 114.600 114.600 119.090 -4.490 RESID 20 (F): C 172.592 172.592 173.956 -1.364 RESID 20 (F): CA 55.789 55.789 54.925 0.864 RESID 20 (F): CB 41.689 41.689 42.552 -0.863 RESID 20 (F): H 8.801 8.801 9.062 -0.261 RESID 21 (E): N 122.873 122.873 123.608 -0.735 RESID 21 (E): C 174.872 174.872 175.230 -0.358 RESID 21 (E): CA 55.062 55.062 55.048 0.014 RESID 21 (E): CB 30.725 30.725 31.082 -0.357 RESID 21 (E): H 7.847 7.847 9.173 -1.326 RESID 22 (Y): N 126.270 126.270 125.798 0.472 RESID 22 (Y): C 174.872 174.872 174.724 0.148 RESID 22 (Y): CA 55.748 55.748 56.197 -0.449 RESID 22 (Y): CB 40.105 40.105 40.984 -0.879 RESID 22 (Y): H 8.806 8.806 9.081 -0.275 RESID 23 (N): N 128.420 128.420 126.242 2.178 RESID 23 (N): C 175.435 175.435 175.073 0.362 RESID 23 (N): CA 53.005 53.005 53.320 -0.315 RESID 23 (N): CB 36.365 36.365 37.680 -1.315 RESID 23 (N): H 8.943 8.943 9.185 -0.242 RESID 24 (G): N 104.067 104.067 103.470 0.597 RESID 24 (G): C 173.707 173.707 173.789 -0.082 RESID 24 (G): CA 44.934 44.934 44.915 0.019 RESID 24 (G): H 8.534 8.534 8.231 0.303 RESID 25 (Q): N 120.038 120.038 119.726 0.312 RESID 25 (Q): C 173.744 173.744 174.881 -1.137 RESID 25 (Q): CA 53.327 53.327 54.402 -1.075 RESID 25 (Q): CB 30.661 30.661 30.309 0.352 RESID 25 (Q): H 7.595 7.595 7.818 -0.223 RESID 26 (L): N 124.681 124.681 124.957 -0.276 RESID 26 (L): C 175.987 175.987 176.253 -0.266 RESID 26 (L): CA 54.013 54.013 54.470 -0.457 RESID 26 (L): CB 40.865 40.865 42.419 -1.554 RESID 26 (L): H 8.382 8.382 8.605 -0.223 RESID 27 (I): N 130.779 130.779 127.359 3.420 RESID 27 (I): C 175.215 175.215 174.379 0.836 RESID 27 (I): CA 59.259 59.259 59.706 -0.447 RESID 27 (I): CB 35.732 35.732 37.962 -2.230 RESID 27 (I): H 8.882 8.882 8.925 -0.043 RESID 28 (K): N 126.160 126.160 127.580 -1.420 RESID 28 (K): C 176.771 176.771 175.802 0.969 RESID 28 (K): CA 56.838 56.838 54.911 1.927 RESID 28 (K): CB 31.739 31.739 32.996 -1.257 RESID 28 (K): H 8.165 8.165 8.351 -0.186 RESID 29 (I): N 126.380 126.380 121.953 4.427 RESID 29 (I): C 175.877 175.877 174.304 1.573 RESID 29 (I): CA 60.308 60.308 60.470 -0.162 RESID 29 (I): CB 37.063 37.063 39.655 -2.592 RESID 29 (I): H 8.019 8.019 8.721 -0.702 RESID 30 (L): N 129.215 129.215 122.273 6.942 RESID 30 (L): C 178.867 178.867 178.111 0.756 RESID 30 (L): CA 54.619 54.619 53.364 1.255 RESID 30 (L): CB 40.865 40.865 45.770 -4.905 RESID 30 (L): H 8.917 8.917 8.306 0.611 RESID 31 (S): N 117.997 117.997 116.193 1.804 RESID 31 (S): C 177.396 177.396 175.720 1.676 RESID 31 (S): CA 61.236 61.236 60.953 0.283 RESID 31 (S): CB 62.035 62.035 63.301 -1.266 RESID 31 (S): H 8.594 8.594 8.899 -0.305 RESID 32 (K): N 116.189 116.189 118.981 -2.792 RESID 32 (K): C 176.244 176.244 177.337 -1.093 RESID 32 (K): CA 57.403 57.403 57.946 -0.543 RESID 32 (K): CB 30.281 30.281 32.383 -2.102 RESID 32 (K): H 8.029 8.029 8.344 -0.315 RESID 33 (N): N 119.061 119.061 115.424 3.637 RESID 33 (N): C 172.384 172.384 174.308 -1.924 RESID 33 (N): CA 52.157 52.157 54.035 -1.879 RESID 33 (N): CB 38.267 38.267 40.991 -2.724 RESID 33 (N): H 7.902 7.902 7.838 0.064 RESID 34 (I): N 120.038 120.038 119.370 0.668 RESID 34 (I): C 175.607 175.607 174.250 1.357 RESID 34 (I): CA 60.550 60.550 60.217 0.333 RESID 34 (I): CB 38.964 38.964 41.761 -2.797 RESID 34 (I): H 7.443 7.443 7.887 -0.444 RESID 35 (V): N 129.435 129.435 126.441 2.994 RESID 35 (V): C 175.386 175.386 174.619 0.767 RESID 35 (V): CA 60.026 60.026 59.833 0.193 RESID 35 (V): CB 34.781 34.781 35.400 -0.619 RESID 35 (V): H 9.533 9.533 9.083 0.450 RESID 36 (A): N 130.571 130.571 130.166 0.405 RESID 36 (A): C 177.347 177.347 176.250 1.097 RESID 36 (A): CA 52.399 52.399 51.743 0.656 RESID 36 (A): CB 17.858 17.858 18.908 -1.050 RESID 36 (A): H 8.665 8.665 8.513 0.152 RESID 37 (V): N 115.395 115.395 120.424 -5.029 RESID 37 (V): C 174.455 174.455 176.186 -1.731 RESID 37 (V): CA 59.380 59.380 59.306 0.074 RESID 37 (V): CB 32.943 32.943 35.028 -2.085 RESID 37 (V): H 8.079 8.079 8.267 -0.188 RESID 38 (G): N 107.672 107.672 107.899 -0.227 RESID 38 (G): C 173.364 173.364 175.649 -2.285 RESID 38 (G): CA 46.185 46.185 46.110 0.075 RESID 38 (G): H 7.579 7.579 8.225 -0.646 RESID 39 (S): N 121.052 121.052 119.536 1.516 RESID 39 (S): C 175.570 175.570 176.480 -0.910 RESID 39 (S): CA 61.801 61.801 61.412 0.389 RESID 39 (S): CB 62.478 62.478 63.381 -0.903 RESID 39 (S): H 8.953 8.953 8.090 0.863 RESID 40 (L): N 121.553 121.553 121.951 -0.398 RESID 40 (L): C 180.203 180.203 177.767 2.436 RESID 40 (L): CA 58.129 58.129 58.056 0.073 RESID 40 (L): CB 41.753 41.753 41.917 -0.164 RESID 40 (L): H 8.195 8.195 7.359 0.836 RESID 41 (R): N 121.956 121.956 116.992 4.964 RESID 41 (R): C 177.323 177.323 178.158 -0.835 RESID 41 (R): CA 58.331 58.331 57.752 0.579 RESID 41 (R): CB 28.443 28.443 29.871 -1.428 RESID 41 (R): H 6.873 6.873 7.381 -0.508 RESID 42 (R): N 114.600 114.600 117.034 -2.434 RESID 42 (R): C 172.911 172.911 176.338 -3.427 RESID 42 (R): CA 57.242 57.242 56.995 0.247 RESID 42 (R): CB 29.140 29.140 30.930 -1.790 RESID 42 (R): H 7.438 7.438 8.017 -0.579 RESID 43 (E): N 113.354 113.354 117.214 -3.860 RESID 43 (E): C 175.999 175.999 175.538 0.461 RESID 43 (E): CA 56.556 56.556 57.225 -0.669 RESID 43 (E): CB 25.337 25.337 27.276 -1.939 RESID 43 (E): H 7.564 7.564 7.966 -0.402 RESID 44 (E): N 119.696 119.696 121.200 -1.504 RESID 44 (E): C 175.423 175.423 176.441 -1.018 RESID 44 (E): CA 56.838 56.838 57.069 -0.231 RESID 44 (E): CB 28.696 28.696 30.079 -1.383 RESID 44 (E): H 7.261 7.261 8.581 -1.320 RESID 45 (K): N 117.435 117.435 118.536 -1.101 RESID 45 (K): C 177.715 177.715 175.876 1.839 RESID 45 (K): CA 59.219 59.219 56.597 2.622 RESID 45 (K): CB 32.119 32.119 34.091 -1.972 RESID 45 (K): H 7.938 7.938 8.297 -0.359 RESID 46 (M): N 115.847 115.847 118.095 -2.248 RESID 46 (M): CA 52.520 52.520 53.750 -1.230 RESID 46 (M): CB 33.450 33.450 35.325 -1.875 RESID 46 (M): H 7.595 7.595 7.683 -0.088 RESID 47 (L): N 121.627 121.627 122.832 -1.205 RESID 47 (L): CA 53.126 53.126 54.064 -0.938 RESID 47 (L): CB 43.070 43.070 43.140 -0.070 RESID 47 (L): H 9.220 9.220 8.906 0.314 RESID 49 (D): N 117.093 117.093 117.265 -0.172 RESID 49 (D): C 173.340 173.340 174.387 -1.047 RESID 49 (D): CA 51.794 51.794 53.429 -1.635 RESID 49 (D): CB 43.006 43.006 44.879 -1.873 RESID 49 (D): H 7.761 7.761 7.559 0.202 RESID 50 (V): N 119.012 119.012 116.012 3.000 RESID 50 (V): C 173.070 173.070 173.811 -0.741 RESID 50 (V): CA 61.842 61.842 60.220 1.622 RESID 50 (V): CB 32.563 32.563 33.368 -0.805 RESID 50 (V): H 8.089 8.089 8.615 -0.526 RESID 51 (D): N 127.064 127.064 124.963 2.101 RESID 51 (D): C 174.565 174.565 175.374 -0.809 RESID 51 (D): CA 52.157 52.157 52.732 -0.575 RESID 51 (D): CB 42.640 42.640 43.553 -0.913 RESID 51 (D): H 8.069 8.069 8.121 -0.052 RESID 52 (L): N 121.627 121.627 119.955 1.672 RESID 52 (L): C 174.063 174.063 174.712 -0.649 RESID 52 (L): CA 52.682 52.682 53.521 -0.839 RESID 52 (L): CB 44.351 44.351 47.334 -2.983 RESID 52 (L): H 8.852 8.852 9.064 -0.212 RESID 53 (L): N 123.093 123.093 123.229 -0.136 RESID 53 (L): CA 55.991 55.991 54.150 1.841 RESID 53 (L): CB 42.133 42.133 44.697 -2.564 RESID 53 (L): H 9.362 9.362 9.144 0.218 RESID 54 (I): N 123.777 123.777 129.309 -5.532 RESID 54 (I): CA 55.062 55.062 59.179 -4.117 RESID 54 (I): CB 33.070 33.070 40.381 -7.311 RESID 54 (I): H 8.907 8.907 9.281 -0.374 RESID 58 (E): N 114.710 114.710 117.370 -2.660 RESID 58 (E): CA 54.377 54.377 54.920 -0.543 RESID 58 (E): CB 31.422 31.422 32.611 -1.189 RESID 58 (E): H 6.716 6.716 7.418 -0.702 RESID 61 (L): N 115.957 115.957 120.283 -4.326 RESID 61 (L): C 178.512 178.512 178.496 0.016 RESID 61 (L): CA 54.780 54.780 57.395 -2.615 RESID 61 (L): CB 41.119 41.119 41.822 -0.702 RESID 61 (L): H 7.307 7.307 7.671 -0.364 RESID 62 (L): N 120.038 120.038 119.256 0.782 RESID 62 (L): C 177.874 177.874 178.780 -0.906 RESID 62 (L): CA 58.936 58.936 58.454 0.482 RESID 62 (L): CB 40.739 40.739 41.958 -1.219 RESID 62 (L): H 7.327 7.327 8.185 -0.858 RESID 63 (K): N 114.600 114.600 115.782 -1.182 RESID 63 (K): C 175.460 175.460 177.693 -2.233 RESID 63 (K): CA 57.564 57.564 58.720 -1.156 RESID 63 (K): CB 30.725 30.725 32.481 -1.756 RESID 63 (K): H 7.973 7.973 7.729 0.244 RESID 64 (H): N 115.273 115.273 115.784 -0.511 RESID 64 (H): CA 56.112 56.112 54.695 1.417 RESID 64 (H): CB 32.436 32.436 30.299 2.137 RESID 64 (H): H 7.544 7.544 7.490 0.054 RESID 65 (V): N 118.682 118.682 118.296 0.386 RESID 65 (V): CA 66.038 66.038 62.740 3.298 RESID 65 (V): CB 30.027 30.027 32.148 -2.121 RESID 65 (V): H 6.787 6.787 7.055 -0.268 RESID 68 (N): N 112.108 112.108 117.979 -5.871 RESID 68 (N): C 174.884 174.884 173.936 0.948 RESID 68 (N): CA 51.027 51.027 52.381 -1.354 RESID 68 (N): CB 40.232 40.232 39.391 0.841 RESID 68 (N): H 7.009 7.009 8.297 -1.288 RESID 69 (I): N 123.325 123.325 123.324 0.001 RESID 69 (I): C 174.394 174.394 175.439 -1.045 RESID 69 (I): CA 60.107 60.107 61.691 -1.584 RESID 69 (I): CB 38.267 38.267 38.445 -0.178 RESID 69 (I): H 7.150 7.150 8.204 -1.054 RESID 70 (R): N 126.722 126.722 128.112 -1.390 RESID 70 (R): C 174.590 174.590 174.169 0.421 RESID 70 (R): CA 53.247 53.247 54.708 -1.461 RESID 70 (R): CB 32.372 32.372 35.122 -2.750 RESID 70 (R): H 8.902 8.902 9.182 -0.280 RESID 71 (I): N 119.978 119.978 119.783 0.195 RESID 71 (I): C 175.583 175.583 175.501 0.082 RESID 71 (I): CA 59.824 59.824 59.453 0.371 RESID 71 (I): CB 37.760 37.760 40.435 -2.675 RESID 71 (I): H 7.491 7.491 8.754 -1.263 RESID 72 (K): N 128.530 128.530 123.762 4.768 RESID 72 (K): C 177.703 177.703 176.947 0.756 RESID 72 (K): CA 57.201 57.201 55.641 1.560 RESID 72 (K): CB 31.485 31.485 31.077 0.408 RESID 72 (K): H 8.523 8.523 8.550 -0.027 RESID 73 (G): N 113.806 113.806 112.110 1.696 RESID 73 (G): C 173.781 173.781 173.243 0.538 RESID 73 (G): CA 45.822 45.822 45.558 0.264 RESID 73 (G): H 8.791 8.791 8.745 0.046 RESID 74 (L): N 120.490 120.490 118.223 2.267 RESID 74 (L): C 175.840 175.840 173.961 1.879 RESID 74 (L): CA 53.691 53.691 53.894 -0.203 RESID 74 (L): CB 44.161 44.161 45.043 -0.882 RESID 74 (L): H 7.393 7.393 7.184 0.209 RESID 75 (S): N 120.038 120.038 115.956 4.082 RESID 75 (S): C 173.205 173.205 173.048 0.157 RESID 75 (S): CA 57.887 57.887 57.604 0.283 RESID 75 (S): CB 63.049 63.049 64.922 -1.873 RESID 75 (S): H 8.917 8.917 8.183 0.734 RESID 76 (F): N 119.586 119.586 118.425 1.161 RESID 76 (F): C 173.536 173.536 173.672 -0.136 RESID 76 (F): CA 55.426 55.426 55.872 -0.446 RESID 76 (F): CB 42.006 42.006 42.316 -0.310 RESID 76 (F): H 8.003 8.003 8.377 -0.374 RESID 77 (S): N 114.943 114.943 116.601 -1.658 RESID 77 (S): C 173.438 173.438 172.778 0.660 RESID 77 (S): CA 56.152 56.152 57.090 -0.938 RESID 77 (S): CB 65.204 65.204 65.395 -0.191 RESID 77 (S): H 8.907 8.907 8.779 0.128 RESID 78 (V): N 124.791 124.791 123.736 1.055 RESID 78 (V): CA 62.044 62.044 61.256 0.788 RESID 78 (V): CB 32.182 32.182 33.918 -1.736 RESID 78 (V): H 8.892 8.892 8.419 0.473 RESID 79 (K): N 129.667 129.667 129.491 0.176 RESID 79 (K): CA 56.192 56.192 54.815 1.377 RESID 79 (K): CB 32.372 32.372 35.260 -2.888 RESID 79 (K): H 9.049 9.049 8.502 0.547 RESID 82 (G): N 117.263 117.263 113.618 3.645 RESID 82 (G): C 171.710 171.710 174.379 -2.669 RESID 82 (G): CA 43.925 43.925 46.858 -2.933 RESID 82 (G): H 8.044 8.044 8.425 -0.381 RESID 83 (E): N 117.203 117.203 121.210 -4.007 RESID 83 (E): C 178.695 178.695 177.773 0.922 RESID 83 (E): CA 58.977 58.977 57.596 1.381 RESID 83 (E): CB 29.837 29.837 29.761 0.076 RESID 83 (E): H 8.296 8.296 8.586 -0.290 RESID 84 (R): N 113.818 113.818 120.448 -6.630 RESID 84 (R): C 175.877 175.877 175.258 0.619 RESID 84 (R): CA 53.731 53.731 55.055 -1.324 RESID 84 (R): CB 31.295 31.295 29.128 2.167 RESID 84 (R): H 8.342 8.342 7.932 0.410 RESID 85 (K): N 119.354 119.354 120.390 -1.036 RESID 85 (K): C 174.516 174.516 174.208 0.308 RESID 85 (K): CA 54.740 54.740 55.261 -0.521 RESID 85 (K): CB 34.844 34.844 35.031 -0.187 RESID 85 (K): H 6.822 6.822 7.661 -0.839 RESID 86 (C): N 125.928 125.928 125.455 0.473 RESID 86 (C): C 171.600 171.600 172.593 -0.993 RESID 86 (C): CA 55.627 55.627 56.805 -1.178 RESID 86 (C): CB 30.344 30.344 29.977 0.367 RESID 86 (C): H 9.084 9.084 9.194 -0.110 RESID 87 (V): N 126.612 126.612 128.670 -2.058 RESID 87 (V): C 174.431 174.431 174.567 -0.136 RESID 87 (V): CA 61.317 61.317 61.145 0.172 RESID 87 (V): CB 33.196 33.196 32.081 1.115 RESID 87 (V): H 8.705 8.705 8.922 -0.217 RESID 88 (L): N 127.748 127.748 122.910 4.838 RESID 88 (L): C 175.227 175.227 174.551 0.676 RESID 88 (L): CA 52.520 52.520 52.877 -0.357 RESID 88 (L): CB 44.605 44.605 46.203 -1.598 RESID 88 (L): H 9.417 9.417 8.583 0.834 RESID 89 (F): N 120.981 120.981 118.564 2.417 RESID 89 (F): C 176.906 176.906 176.097 0.809 RESID 89 (F): CA 55.587 55.587 56.085 -0.498 RESID 89 (F): CB 38.901 38.901 41.714 -2.813 RESID 89 (F): H 8.937 8.937 8.461 0.476 RESID 90 (I): N 119.928 119.928 118.257 1.671 RESID 90 (I): C 173.781 173.781 174.880 -1.099 RESID 90 (I): CA 58.654 58.654 59.802 -1.148 RESID 90 (I): CB 40.612 40.612 39.767 0.845 RESID 90 (I): H 9.230 9.230 9.096 0.134 RESID 91 (E): N 124.339 124.339 124.715 -0.376 RESID 91 (E): C 175.607 175.607 175.349 0.258 RESID 91 (E): CA 54.619 54.619 54.523 0.096 RESID 91 (E): CB 29.837 29.837 33.175 -3.338 RESID 91 (E): H 8.175 8.175 9.076 -0.901 RESID 92 (W): N 127.516 127.516 125.304 2.212 RESID 92 (W): C 175.203 175.203 175.527 -0.324 RESID 92 (W): CA 56.233 56.233 54.419 1.814 RESID 92 (W): CB 30.661 30.661 29.879 0.782 RESID 92 (W): H 9.306 9.306 8.605 0.701 RESID 93 (E): N 127.834 127.834 124.010 3.824 RESID 93 (E): C 175.668 175.668 176.787 -1.119 RESID 93 (E): CA 56.878 56.878 57.305 -0.427 RESID 93 (E): CB 26.034 26.034 29.471 -3.437 RESID 93 (E): H 8.796 8.796 9.007 -0.211 RESID 94 (K): N 108.931 108.931 113.043 -4.112 RESID 94 (K): C 175.423 175.423 175.550 -0.127 RESID 94 (K): CA 57.443 57.443 58.001 -0.558 RESID 94 (K): CB 28.633 28.633 31.656 -3.023 RESID 94 (K): H 8.498 8.498 8.644 -0.146 RESID 95 (K): N 121.737 121.737 120.238 1.499 RESID 95 (K): C 174.443 174.443 174.890 -0.447 RESID 95 (K): CA 54.417 54.417 56.375 -1.958 RESID 95 (K): CB 34.464 34.464 34.003 0.461 RESID 95 (K): H 7.761 7.761 7.497 0.264 RESID 96 (T): N 116.067 116.067 116.684 -0.617 RESID 96 (T): C 174.296 174.296 173.752 0.544 RESID 96 (T): CA 61.115 61.115 60.977 0.138 RESID 96 (T): CB 69.450 69.450 71.347 -1.897 RESID 96 (T): H 7.761 7.761 8.151 -0.390 RESID 97 (Y): N 124.229 124.229 124.412 -0.183 RESID 97 (Y): C 173.536 173.536 175.057 -1.521 RESID 97 (Y): CA 55.950 55.950 56.303 -0.353 RESID 97 (Y): CB 41.182 41.182 42.072 -0.890 RESID 97 (Y): H 9.018 9.018 9.150 -0.132 RESID 98 (Q): N 123.435 123.435 122.403 1.032 RESID 98 (Q): C 173.266 173.266 174.553 -1.287 RESID 98 (Q): CA 55.143 55.143 56.305 -1.162 RESID 98 (Q): CB 29.013 29.013 29.157 -0.144 RESID 98 (Q): H 8.781 8.781 9.070 -0.289 RESID 99 (L): N 130.119 130.119 127.608 2.511 RESID 99 (L): C 173.867 173.867 174.299 -0.432 RESID 99 (L): CA 52.520 52.520 53.464 -0.944 RESID 99 (L): CB 44.605 44.605 45.626 -1.021 RESID 99 (L): H 9.104 9.104 8.762 0.342 RESID 100 (D): N 125.182 125.182 127.304 -2.122 RESID 100 (D): C 172.837 172.837 174.480 -1.643 RESID 100 (D): CA 51.754 51.754 53.606 -1.853 RESID 100 (D): CB 39.344 39.344 43.107 -3.763 RESID 100 (D): H 9.089 9.089 8.833 0.256 RESID 101 (L): N 121.174 121.174 127.220 -6.046 RESID 101 (L): C 174.529 174.529 174.810 -0.281 RESID 101 (L): CA 51.915 51.915 53.662 -1.747 RESID 101 (L): CB 43.908 43.908 46.153 -2.244 RESID 101 (L): H 8.458 8.458 9.167 -0.709 RESID 102 (F): N 119.464 119.464 124.289 -4.825 RESID 102 (F): C 176.293 176.293 174.447 1.846 RESID 102 (F): CA 54.054 54.054 55.757 -1.703 RESID 102 (F): CB 41.880 41.880 43.051 -1.171 RESID 102 (F): H 8.281 8.281 9.175 -0.894 RESID 103 (T): N 108.576 108.576 118.363 -9.787 RESID 103 (T): C 174.933 174.933 173.144 1.789 RESID 103 (T): CA 57.726 57.726 60.246 -2.520 RESID 103 (T): CB 71.288 71.288 69.263 2.025 RESID 103 (T): H 7.872 7.872 8.204 -0.332 RESID 104 (A): N 122.885 122.885 129.137 -6.252 RESID 104 (A): C 175.754 175.754 174.901 0.853 RESID 104 (A): CA 50.018 50.018 49.856 0.162 RESID 104 (A): CB 22.485 22.485 23.081 -0.596 RESID 104 (A): H 8.660 8.660 9.216 -0.556 RESID 105 (L): N 120.881 120.881 119.898 0.983 RESID 105 (L): C 179.504 179.504 177.611 1.893 RESID 105 (L): CA 53.247 53.247 53.902 -0.655 RESID 105 (L): CB 41.753 41.753 44.109 -2.356 RESID 105 (L): H 8.226 8.226 9.020 -0.794 RESID 106 (A): N 124.901 124.901 123.307 1.594 RESID 106 (A): C 181.269 181.269 179.180 2.089 RESID 106 (A): CA 56.313 56.313 54.778 1.535 RESID 106 (A): CB 17.224 17.224 18.942 -1.718 RESID 106 (A): H 8.392 8.392 8.366 0.026 RESID 107 (E): N 116.409 116.409 118.886 -2.477 RESID 107 (E): C 177.764 177.764 177.409 0.355 RESID 107 (E): CA 58.533 58.533 58.529 0.004 RESID 107 (E): CB 27.936 27.936 29.675 -1.739 RESID 107 (E): H 9.664 9.664 8.780 0.884 RESID 108 (E): N 116.189 116.189 116.701 -0.512 RESID 108 (E): CA 55.143 55.143 56.998 -1.855 RESID 108 (E): CB 29.837 29.837 28.620 1.217 RESID 108 (E): H 7.589 7.589 8.547 -0.958 RESID 109 (K): N 119.928 119.928 121.664 -1.736 RESID 109 (K): CA 62.851 62.851 61.289 1.562 RESID 109 (K): CB 30.471 30.471 30.437 0.034 RESID 109 (K): H 7.514 7.514 7.569 -0.055 RESID 111 (Y): N 114.930 114.930 118.941 -4.011 RESID 111 (Y): C 179.504 179.504 177.804 1.700 RESID 111 (Y): CA 59.017 59.017 61.233 -2.216 RESID 111 (Y): CB 35.668 35.668 37.519 -1.851 RESID 111 (Y): H 6.393 6.393 8.475 -2.082 RESID 112 (A): N 124.901 124.901 122.585 2.316 RESID 112 (A): C 179.173 179.173 179.327 -0.154 RESID 112 (A): CA 54.901 54.901 55.545 -0.644 RESID 112 (A): CB 18.112 18.112 18.307 -0.195 RESID 112 (A): H 8.554 8.554 8.464 0.090 RESID 113 (I): N 119.464 119.464 119.667 -0.203 RESID 113 (I): C 178.499 178.499 177.773 0.726 RESID 113 (I): CA 66.281 66.281 64.029 2.252 RESID 113 (I): CB 37.316 37.316 37.885 -0.568 RESID 113 (I): H 8.680 8.680 7.650 1.030 RESID 114 (F): N 122.922 122.922 121.170 1.752 RESID 114 (F): C 178.217 178.217 177.670 0.547 RESID 114 (F): CA 61.559 61.559 61.797 -0.238 RESID 114 (F): CB 39.471 39.471 38.703 0.768 RESID 114 (F): H 7.721 7.721 8.451 -0.730 RESID 115 (H): N 118.560 118.560 118.023 0.537 RESID 115 (H): C 177.286 177.286 176.402 0.884 RESID 115 (H): CA 59.380 59.380 59.317 0.063 RESID 115 (H): CB 31.865 31.865 30.239 1.626 RESID 115 (H): H 8.155 8.155 8.283 -0.128 RESID 116 (F): N 111.472 111.472 116.688 -5.216 RESID 116 (F): C 179.026 179.026 177.002 2.024 RESID 116 (F): CA 59.461 59.461 60.084 -0.623 RESID 116 (F): CB 37.189 37.189 38.940 -1.751 RESID 116 (F): H 8.564 8.564 7.868 0.696 RESID 117 (T): N 119.012 119.012 112.306 6.706 RESID 117 (T): C 172.935 172.935 175.040 -2.105 RESID 117 (T): CA 67.088 67.088 64.894 2.193 RESID 117 (T): CB 37.126 37.126 68.923 -31.797 RESID 117 (T): H 7.620 7.620 8.051 -0.431 RESID 118 (G): N 107.917 107.917 109.166 -1.249 RESID 118 (G): CA 44.167 44.167 42.180 1.987 RESID 118 (G): H 6.666 6.666 7.399 -0.733 RESID 121 (S): N 113.354 113.354 118.355 -5.001 RESID 121 (S): C 176.061 176.061 175.980 0.081 RESID 121 (S): CA 61.035 61.035 62.375 -1.340 RESID 121 (S): H 8.322 8.322 8.246 0.076 RESID 122 (Y): N 124.681 124.681 121.514 3.167 RESID 122 (Y): C 176.293 176.293 177.094 -0.801 RESID 122 (Y): CA 59.057 59.057 61.157 -2.099 RESID 122 (Y): CB 38.711 38.711 38.381 0.330 RESID 122 (Y): H 6.514 6.514 8.387 -1.873 RESID 123 (L): N 117.997 117.997 120.030 -2.033 RESID 123 (L): C 179.774 179.774 178.892 0.882 RESID 123 (L): CA 56.878 56.878 56.909 -0.031 RESID 123 (L): CB 39.978 39.978 41.092 -1.114 RESID 123 (L): H 7.428 7.428 7.364 0.064 RESID 124 (I): N 119.012 119.012 120.810 -1.798 RESID 124 (I): C 178.830 178.830 178.136 0.694 RESID 124 (I): CA 65.151 65.151 65.282 -0.132 RESID 124 (I): CB 37.063 37.063 37.215 -0.152 RESID 124 (I): H 8.453 8.453 8.477 -0.024 RESID 125 (R): N 121.174 121.174 119.178 1.996 RESID 125 (R): C 179.762 179.762 178.920 0.842 RESID 125 (R): CA 59.057 59.057 57.934 1.123 RESID 125 (R): CB 28.950 28.950 29.271 -0.321 RESID 125 (R): H 7.004 7.004 8.054 -1.050 RESID 126 (I): N 122.299 122.299 120.498 1.801 RESID 126 (I): C 178.352 178.352 177.683 0.669 RESID 126 (I): CA 62.205 62.205 64.791 -2.586 RESID 126 (I): CB 35.415 35.415 37.135 -1.720 RESID 126 (I): H 7.579 7.579 7.983 -0.404 RESID 127 (R): N 119.354 119.354 120.181 -0.827 RESID 127 (R): C 179.786 179.786 178.687 1.099 RESID 127 (R): CA 59.986 59.986 59.612 0.374 RESID 127 (R): CB 29.330 29.330 30.097 -0.767 RESID 127 (R): H 8.715 8.715 8.148 0.567 RESID 128 (A): N 122.873 122.873 120.743 2.130 RESID 128 (A): C 180.325 180.325 179.369 0.956 RESID 128 (A): CA 54.740 54.740 54.606 0.134 RESID 128 (A): CB 17.161 17.161 18.294 -1.133 RESID 128 (A): H 7.978 7.978 8.127 -0.149 RESID 129 (A): N 121.846 121.846 121.697 0.149 RESID 129 (A): C 181.539 181.539 179.855 1.684 RESID 129 (A): CA 54.498 54.498 54.737 -0.239 RESID 129 (A): CB 17.478 17.478 18.677 -1.199 RESID 129 (A): H 7.519 7.519 8.160 -0.641 RESID 130 (L): N 119.134 119.134 118.278 0.856 RESID 130 (L): C 179.909 179.909 178.936 0.973 RESID 130 (L): CA 56.999 56.999 57.030 -0.031 RESID 130 (L): CB 40.422 40.422 41.675 -1.253 RESID 130 (L): H 8.296 8.296 8.649 -0.353 RESID 131 (K): N 122.299 122.299 120.585 1.714 RESID 131 (K): C 180.289 180.289 179.496 0.793 RESID 131 (K): CA 59.017 59.017 59.932 -0.916 RESID 131 (K): CB 31.232 31.232 32.125 -0.893 RESID 131 (K): H 8.281 8.281 7.760 0.521 RESID 132 (K): N 118.743 118.743 118.338 0.405 RESID 132 (K): C 177.482 177.482 177.731 -0.249 RESID 132 (K): CA 58.492 58.492 58.393 0.099 RESID 132 (K): CB 31.232 31.232 32.128 -0.896 RESID 132 (K): H 7.317 7.317 7.780 -0.463 RESID 133 (K): N 117.093 117.093 117.287 -0.194 RESID 133 (K): C 174.614 174.614 176.067 -1.453 RESID 133 (K): CA 54.780 54.780 55.931 -1.151 RESID 133 (K): CB 32.182 32.182 32.732 -0.550 RESID 133 (K): H 7.327 7.327 7.575 -0.248 RESID 134 (N): N 113.012 113.012 115.110 -2.098 RESID 134 (N): C 173.965 173.965 173.319 0.646 RESID 134 (N): CA 54.296 54.296 54.038 0.258 RESID 134 (N): CB 36.175 36.175 37.748 -1.573 RESID 134 (N): H 7.938 7.938 7.886 0.052 RESID 135 (Y): N 115.725 115.725 118.716 -2.991 RESID 135 (Y): C 176.342 176.342 174.935 1.407 RESID 135 (Y): CA 55.668 55.668 57.364 -1.696 RESID 135 (Y): CB 41.563 41.563 40.467 1.096 RESID 135 (Y): H 7.741 7.741 8.455 -0.714 RESID 136 (K): N 122.641 122.641 124.817 -2.176 RESID 136 (K): C 173.475 173.475 174.504 -1.029 RESID 136 (K): CA 54.901 54.901 54.642 0.259 RESID 136 (K): CB 34.718 34.718 36.375 -1.657 RESID 136 (K): H 9.296 9.296 8.700 0.596 RESID 137 (L): N 127.284 127.284 122.847 4.437 RESID 137 (L): C 175.423 175.423 175.351 0.072 RESID 137 (L): CA 53.126 53.126 53.242 -0.116 RESID 137 (L): CB 45.746 45.746 43.020 2.726 RESID 137 (L): H 8.776 8.776 8.528 0.248 RESID 138 (N): N 125.818 125.818 118.902 6.916 RESID 138 (N): C 174.933 174.933 175.563 -0.630 RESID 138 (N): CA 52.117 52.117 52.240 -0.123 RESID 138 (N): CB 37.506 37.506 42.245 -4.739 RESID 138 (N): H 8.811 8.811 8.076 0.735 RESID 139 (Q): N 116.861 116.861 119.671 -2.810 RESID 139 (Q): CA 56.838 56.838 58.593 -1.755 RESID 139 (Q): CB 25.717 25.717 28.664 -2.947 RESID 139 (Q): H 9.220 9.220 8.894 0.326 RESID 140 (Y): N 120.600 120.600 119.626 0.974 RESID 140 (Y): CA 56.757 56.757 57.375 -0.618 RESID 140 (Y): CB 37.570 37.570 37.880 -0.311 RESID 140 (Y): H 8.549 8.549 7.750 0.799 RESID 141 (G): N 105.986 105.986 108.283 -2.297 RESID 141 (G): CA 43.844 43.844 44.398 -0.554 RESID 141 (G): H 7.186 7.186 7.846 -0.660 RESID 142 (L): N 120.038 120.038 116.632 3.406 RESID 142 (L): C 173.340 173.340 175.756 -2.416 RESID 142 (L): CA 52.520 52.520 53.091 -0.571 RESID 142 (L): CB 44.351 44.351 43.535 0.816 RESID 142 (L): H 7.539 7.539 8.486 -0.947 RESID 143 (F): N 124.229 124.229 118.723 5.506 RESID 143 (F): C 173.977 173.977 175.026 -1.049 RESID 143 (F): CA 52.641 52.641 55.289 -2.648 RESID 143 (F): CB 44.668 44.668 40.559 4.109 RESID 143 (F): H 9.084 9.084 8.991 0.093 RESID 144 (K): N 127.858 127.858 123.142 4.716 RESID 144 (K): C 175.092 175.092 176.894 -1.802 RESID 144 (K): CA 58.856 58.856 54.228 4.628 RESID 144 (K): CB 38.584 38.584 34.713 3.871 RESID 144 (K): H 9.281 9.281 8.869 0.412 RESID 145 (N): N 128.188 128.188 126.477 1.711 RESID 145 (N): C 175.779 175.779 174.821 0.958 RESID 145 (N): CA 57.726 57.726 54.475 3.251 RESID 145 (N): CB 34.654 34.654 38.194 -3.540 RESID 145 (N): H 9.205 9.205 8.988 0.217 RESID 146 (Q): N 129.655 129.655 110.048 19.607 RESID 146 (Q): C 175.399 175.399 174.895 0.504 RESID 146 (Q): CA 58.815 58.815 57.407 1.408 RESID 146 (Q): CB 32.626 32.626 27.018 5.608 RESID 146 (Q): H 8.983 8.983 8.869 0.114 RESID 147 (T): N 117.936 117.936 115.580 2.356 RESID 147 (T): C 173.254 173.254 173.459 -0.205 RESID 147 (T): CA 61.721 61.721 61.739 -0.018 RESID 147 (T): CB 70.274 70.274 69.544 0.730 RESID 147 (T): H 8.029 8.029 7.931 0.098 RESID 148 (L): N 130.681 130.681 130.935 -0.254 RESID 148 (L): CA 55.466 55.466 55.288 0.179 RESID 148 (L): CB 41.689 41.689 42.806 -1.117 RESID 148 (L): H 8.635 8.635 8.866 -0.231 RESID 149 (V): N 130.803 130.803 128.587 2.216 RESID 149 (V): CA 59.178 59.178 58.094 1.084 RESID 149 (V): CB 31.675 31.675 35.527 -3.852 RESID 149 (V): H 8.968 8.968 9.299 -0.331 RESID 151 (L): N 124.290 124.290 120.265 4.025 RESID 151 (L): CA 54.013 54.013 56.505 -2.492 RESID 151 (L): CB 44.098 44.098 40.909 3.189 RESID 151 (L): H 7.872 7.872 8.196 -0.324 RESID 153 (I): N 114.943 114.943 113.816 1.127 RESID 153 (I): C 175.877 175.877 175.276 0.601 RESID 153 (I): CA 58.694 58.694 59.111 -0.417 RESID 153 (I): CB 41.689 41.689 39.875 1.814 RESID 153 (I): H 7.125 7.125 7.614 -0.489 RESID 154 (T): N 111.766 111.766 109.186 2.580 RESID 154 (T): C 174.945 174.945 174.157 0.788 RESID 154 (T): CA 62.124 62.124 62.435 -0.311 RESID 154 (T): CB 70.718 70.718 69.913 0.805 RESID 154 (T): H 9.286 9.286 8.356 0.930 RESID 155 (T): N 111.766 111.766 112.218 -0.452 RESID 155 (T): CA 58.936 58.936 59.692 -0.756 RESID 155 (T): CB 72.683 72.683 71.713 0.970 RESID 155 (T): H 7.645 7.645 7.424 0.221 RESID 157 (K): N 119.464 119.464 118.806 0.658 RESID 157 (K): C 178.781 178.781 178.237 0.544 RESID 157 (K): CA 60.026 60.026 60.150 -0.124 RESID 157 (K): CB 31.422 31.422 32.009 -0.587 RESID 157 (K): H 8.175 8.175 8.495 -0.320 RESID 158 (E): N 118.340 118.340 118.203 0.137 RESID 158 (E): C 178.867 178.867 179.190 -0.323 RESID 158 (E): CA 58.492 58.492 58.964 -0.472 RESID 158 (E): CB 29.330 29.330 28.983 0.347 RESID 158 (E): H 7.519 7.519 8.129 -0.610 RESID 159 (L): N 120.710 120.710 120.353 0.357 RESID 159 (L): C 176.526 176.526 178.639 -2.113 RESID 159 (L): CA 58.170 58.170 58.392 -0.222 RESID 159 (L): CB 39.915 39.915 41.349 -1.434 RESID 159 (L): H 7.524 7.524 7.971 -0.447 RESID 160 (I): N 118.217 118.217 118.959 -0.742 RESID 160 (I): C 177.213 177.213 178.007 -0.794 RESID 160 (I): CA 65.030 65.030 65.416 -0.386 RESID 160 (I): CB 37.506 37.506 37.104 0.402 RESID 160 (I): H 7.741 7.741 8.389 -0.647 RESID 161 (K): N 118.450 118.450 121.116 -2.666 RESID 161 (K): C 180.999 180.999 179.578 1.421 RESID 161 (K): CA 58.815 58.815 59.645 -0.830 RESID 161 (K): CB 30.978 30.978 32.181 -1.203 RESID 161 (K): H 7.382 7.382 8.252 -0.870 RESID 162 (E): N 121.846 121.846 119.847 1.999 RESID 162 (E): C 178.818 178.818 178.134 0.684 RESID 162 (E): CA 58.049 58.049 58.263 -0.214 RESID 162 (E): CB 27.936 27.936 29.361 -1.425 RESID 162 (E): H 8.210 8.210 7.881 0.329 RESID 163 (L): N 116.751 116.751 115.502 1.249 RESID 163 (L): C 176.784 176.784 177.391 -0.607 RESID 163 (L): CA 55.022 55.022 55.030 -0.008 RESID 163 (L): CB 41.309 41.309 41.961 -0.652 RESID 163 (L): H 7.796 7.796 7.476 0.320 RESID 164 (G): N 104.849 104.849 105.740 -0.891 RESID 164 (G): C 174.492 174.492 173.895 0.597 RESID 164 (G): CA 44.732 44.732 45.476 -0.744 RESID 164 (G): H 7.589 7.589 7.454 0.135 RESID 165 (F): N 118.902 118.902 118.778 0.124 RESID 165 (F): CA 55.668 55.668 56.489 -0.821 RESID 165 (F): CB 40.485 40.485 42.676 -2.191 RESID 165 (F): H 7.251 7.251 7.927 -0.676 RESID 166 (T): N 117.093 117.093 116.981 0.112 RESID 166 (T): CA 62.245 62.245 60.883 1.361 RESID 166 (T): CB 69.323 69.323 69.322 0.001 RESID 166 (T): H 8.407 8.407 8.136 0.271 RESID 168 (R): N 127.431 127.431 122.427 5.004 RESID 168 (R): CA 52.238 52.238 54.344 -2.106 RESID 168 (R): CB 31.992 31.992 33.538 -1.546 RESID 168 (R): H 7.160 7.160 8.314 -1.154 RESID 171 (K): N 113.574 113.574 117.293 -3.719 RESID 171 (K): C 176.416 176.416 177.684 -1.268 RESID 171 (K): CA 57.605 57.605 58.329 -0.724 RESID 171 (K): CB 31.929 31.929 31.266 0.663 RESID 171 (K): H 8.210 8.210 8.256 -0.046 RESID 172 (K): N 117.313 117.313 118.949 -1.636 RESID 172 (K): C 175.717 175.717 175.636 0.081 RESID 172 (K): CA 54.175 54.175 55.879 -1.704 RESID 172 (K): CB 31.612 31.612 32.701 -1.089 RESID 172 (K): H 7.761 7.761 7.412 0.349 RESID 173 (R): N 122.056 122.056 116.835 5.221 RESID 173 (R): C 172.850 172.850 175.537 -2.687 RESID 173 (R): CA 56.878 56.878 56.249 0.628 RESID 173 (R): CB 28.506 28.506 27.707 0.799 RESID 173 (R): H 6.885 6.885 7.424 -0.539 N HA C CA CB H RESID 3 (T): 0.928 ----- 0.631 0.466 -0.096 0.421 RESID 4 (L): -0.290 ----- -0.003 -0.208 -2.519 -0.360 RESID 5 (I): -0.667 ----- 0.631 -0.725 -0.449 -0.285 RESID 6 (Q): 2.058 ----- 0.296 -0.936 0.308 -0.038 RESID 7 (G): 1.098 ----- -1.533 -0.140 ----- 0.658 RESID 8 (K): -1.289 ----- 0.598 0.627 -0.623 1.051 RESID 9 (K): 0.998 ----- 0.500 -0.277 -1.210 -0.513 RESID 10 (I): 0.551 ----- -0.436 -1.187 -1.839 -0.580 RESID 11 (V): 0.359 ----- -0.321 0.384 -1.063 -0.372 RESID 12 (N): -0.800 ----- 0.105 -0.320 -0.911 -0.570 RESID 13 (H): 0.727 ----- 0.046 -0.436 0.874 -0.512 RESID 14 (L): -3.278 ----- 0.887 -1.600 -0.358 -0.281 RESID 15 (R): 1.373 ----- -1.955 1.113 -1.326 -0.368 RESID 16 (S): -6.539 ----- 0.985 -3.117 0.218 -0.464 RESID 17 (R): 1.040 ----- 0.605 1.328 1.358 -0.563 RESID 18 (L): -3.450 ----- 2.262 0.343 -3.763 0.900 RESID 19 (A): -0.177 ----- -0.969 -0.726 0.581 -0.306 RESID 20 (F): -4.490 ----- -1.364 0.864 -0.863 -0.261 RESID 21 (E): -0.735 ----- -0.358 0.014 -0.357 -1.326 RESID 22 (Y): 0.472 ----- 0.148 -0.449 -0.879 -0.275 RESID 23 (N): 2.178 ----- 0.362 -0.315 -1.315 -0.242 RESID 24 (G): 0.597 ----- -0.082 0.019 ----- 0.303 RESID 25 (Q): 0.312 ----- -1.137 -1.075 0.352 -0.223 RESID 26 (L): -0.276 ----- -0.266 -0.457 -1.554 -0.223 RESID 27 (I): 3.420 ----- 0.836 -0.447 -2.230 -0.043 RESID 28 (K): -1.420 ----- 0.969 1.927 -1.257 -0.186 RESID 29 (I): 4.427 ----- 1.573 -0.162 -2.592 -0.702 RESID 30 (L): 6.942 ----- 0.756 1.255 -4.905 0.611 RESID 31 (S): 1.804 ----- 1.676 0.283 -1.266 -0.305 RESID 32 (K): -2.792 ----- -1.093 -0.543 -2.102 -0.315 RESID 33 (N): 3.637 ----- -1.924 -1.879 -2.724 0.064 RESID 34 (I): 0.668 ----- 1.357 0.333 -2.797 -0.444 RESID 35 (V): 2.994 ----- 0.767 0.193 -0.619 0.450 RESID 36 (A): 0.405 ----- 1.097 0.656 -1.050 0.152 RESID 37 (V): -5.029 ----- -1.731 0.074 -2.085 -0.188 RESID 38 (G): -0.227 ----- -2.285 0.075 ----- -0.646 RESID 39 (S): 1.516 ----- -0.910 0.389 -0.903 0.863 RESID 40 (L): -0.398 ----- 2.436 0.073 -0.164 0.836 RESID 41 (R): 4.964 ----- -0.835 0.579 -1.428 -0.508 RESID 42 (R): -2.434 ----- -3.427 0.247 -1.790 -0.579 RESID 43 (E): -3.860 ----- 0.461 -0.669 -1.939 -0.402 RESID 44 (E): -1.504 ----- -1.018 -0.231 -1.383 -1.320 RESID 45 (K): -1.101 ----- 1.839 2.622 -1.972 -0.359 RESID 46 (M): -2.248 ----- ----- -1.230 -1.875 -0.088 RESID 47 (L): -1.205 ----- ----- -0.938 -0.070 0.314 RESID 49 (D): -0.172 ----- -1.047 -1.635 -1.873 0.202 RESID 50 (V): 3.000 ----- -0.741 1.622 -0.805 -0.526 RESID 51 (D): 2.101 ----- -0.809 -0.575 -0.913 -0.052 RESID 52 (L): 1.672 ----- -0.649 -0.839 -2.983 -0.212 RESID 53 (L): -0.136 ----- ----- 1.841 -2.564 0.218 RESID 54 (I): -5.532 ----- ----- -4.117 -7.311 -0.374 RESID 58 (E): -2.660 ----- ----- -0.543 -1.189 -0.702 RESID 61 (L): -4.326 ----- 0.016 -2.615 -0.702 -0.364 RESID 62 (L): 0.782 ----- -0.906 0.482 -1.219 -0.858 RESID 63 (K): -1.182 ----- -2.233 -1.156 -1.756 0.244 RESID 64 (H): -0.511 ----- ----- 1.417 2.137 0.054 RESID 65 (V): 0.386 ----- ----- 3.298 -2.121 -0.268 RESID 68 (N): -5.871 ----- 0.948 -1.354 0.841 -1.288 RESID 69 (I): 0.001 ----- -1.045 -1.584 -0.178 -1.054 RESID 70 (R): -1.390 ----- 0.421 -1.461 -2.750 -0.280 RESID 71 (I): 0.195 ----- 0.082 0.371 -2.675 -1.263 RESID 72 (K): 4.768 ----- 0.756 1.560 0.408 -0.027 RESID 73 (G): 1.696 ----- 0.538 0.264 ----- 0.046 RESID 74 (L): 2.267 ----- 1.879 -0.203 -0.882 0.209 RESID 75 (S): 4.082 ----- 0.157 0.283 -1.873 0.734 RESID 76 (F): 1.161 ----- -0.136 -0.446 -0.310 -0.374 RESID 77 (S): -1.658 ----- 0.660 -0.938 -0.191 0.128 RESID 78 (V): 1.055 ----- ----- 0.788 -1.736 0.473 RESID 79 (K): 0.176 ----- ----- 1.377 -2.888 0.547 RESID 82 (G): 3.645 ----- -2.669 -2.933 ----- -0.381 RESID 83 (E): -4.007 ----- 0.922 1.381 0.076 -0.290 RESID 84 (R): -6.630 ----- 0.619 -1.324 2.167 0.410 RESID 85 (K): -1.036 ----- 0.308 -0.521 -0.187 -0.839 RESID 86 (C): 0.473 ----- -0.993 -1.178 0.367 -0.110 RESID 87 (V): -2.058 ----- -0.136 0.172 1.115 -0.217 RESID 88 (L): 4.838 ----- 0.676 -0.357 -1.598 0.834 RESID 89 (F): 2.417 ----- 0.809 -0.498 -2.813 0.476 RESID 90 (I): 1.671 ----- -1.099 -1.148 0.845 0.134 RESID 91 (E): -0.376 ----- 0.258 0.096 -3.338 -0.901 RESID 92 (W): 2.212 ----- -0.324 1.814 0.782 0.701 RESID 93 (E): 3.824 ----- -1.119 -0.427 -3.437 -0.211 RESID 94 (K): -4.112 ----- -0.127 -0.558 -3.023 -0.146 RESID 95 (K): 1.499 ----- -0.447 -1.958 0.461 0.264 RESID 96 (T): -0.617 ----- 0.544 0.138 -1.897 -0.390 RESID 97 (Y): -0.183 ----- -1.521 -0.353 -0.890 -0.132 RESID 98 (Q): 1.032 ----- -1.287 -1.162 -0.144 -0.289 RESID 99 (L): 2.511 ----- -0.432 -0.944 -1.021 0.342 RESID 100 (D): -2.122 ----- -1.643 -1.853 -3.763 0.256 RESID 101 (L): -6.046 ----- -0.281 -1.747 -2.244 -0.709 RESID 102 (F): -4.825 ----- 1.846 -1.703 -1.171 -0.894 RESID 103 (T): -9.787 ----- 1.789 -2.520 2.025 -0.332 RESID 104 (A): -6.252 ----- 0.853 0.162 -0.596 -0.556 RESID 105 (L): 0.983 ----- 1.893 -0.655 -2.356 -0.794 RESID 106 (A): 1.594 ----- 2.089 1.535 -1.718 0.026 RESID 107 (E): -2.477 ----- 0.355 0.004 -1.739 0.884 RESID 108 (E): -0.512 ----- ----- -1.855 1.217 -0.958 RESID 109 (K): -1.736 ----- ----- 1.562 0.034 -0.055 RESID 111 (Y): -4.011 ----- 1.700 -2.216 -1.851 -2.082 RESID 112 (A): 2.316 ----- -0.154 -0.644 -0.195 0.090 RESID 113 (I): -0.203 ----- 0.726 2.252 -0.568 1.030 RESID 114 (F): 1.752 ----- 0.547 -0.238 0.768 -0.730 RESID 115 (H): 0.537 ----- 0.884 0.063 1.626 -0.128 RESID 116 (F): -5.216 ----- 2.024 -0.623 -1.751 0.696 RESID 117 (T): 6.706 ----- -2.105 2.193 -31.797 -0.431 RESID 118 (G): -1.249 ----- ----- 1.987 ----- -0.733 RESID 121 (S): -5.001 ----- 0.081 -1.340 ----- 0.076 RESID 122 (Y): 3.167 ----- -0.801 -2.099 0.330 -1.873 RESID 123 (L): -2.033 ----- 0.882 -0.031 -1.114 0.064 RESID 124 (I): -1.798 ----- 0.694 -0.132 -0.152 -0.024 RESID 125 (R): 1.996 ----- 0.842 1.123 -0.321 -1.050 RESID 126 (I): 1.801 ----- 0.669 -2.586 -1.720 -0.404 RESID 127 (R): -0.827 ----- 1.099 0.374 -0.767 0.567 RESID 128 (A): 2.130 ----- 0.956 0.134 -1.133 -0.149 RESID 129 (A): 0.149 ----- 1.684 -0.239 -1.199 -0.641 RESID 130 (L): 0.856 ----- 0.973 -0.031 -1.253 -0.353 RESID 131 (K): 1.714 ----- 0.793 -0.916 -0.893 0.521 RESID 132 (K): 0.405 ----- -0.249 0.099 -0.896 -0.463 RESID 133 (K): -0.194 ----- -1.453 -1.151 -0.550 -0.248 RESID 134 (N): -2.098 ----- 0.646 0.258 -1.573 0.052 RESID 135 (Y): -2.991 ----- 1.407 -1.696 1.096 -0.714 RESID 136 (K): -2.176 ----- -1.029 0.259 -1.657 0.596 RESID 137 (L): 4.437 ----- 0.072 -0.116 2.726 0.248 RESID 138 (N): 6.916 ----- -0.630 -0.123 -4.739 0.735 RESID 139 (Q): -2.810 ----- ----- -1.755 -2.947 0.326 RESID 140 (Y): 0.974 ----- ----- -0.618 -0.311 0.799 RESID 141 (G): -2.297 ----- ----- -0.554 ----- -0.660 RESID 142 (L): 3.406 ----- -2.416 -0.571 0.816 -0.947 RESID 143 (F): 5.506 ----- -1.049 -2.648 4.109 0.093 RESID 144 (K): 4.716 ----- -1.802 4.628 3.871 0.412 RESID 145 (N): 1.711 ----- 0.958 3.251 -3.540 0.217 RESID 146 (Q): 19.607 ----- 0.504 1.408 5.608 0.114 RESID 147 (T): 2.356 ----- -0.205 -0.018 0.730 0.098 RESID 148 (L): -0.254 ----- ----- 0.179 -1.117 -0.231 RESID 149 (V): 2.216 ----- ----- 1.084 -3.852 -0.331 RESID 151 (L): 4.025 ----- ----- -2.492 3.189 -0.324 RESID 153 (I): 1.127 ----- 0.601 -0.417 1.814 -0.489 RESID 154 (T): 2.580 ----- 0.788 -0.311 0.805 0.930 RESID 155 (T): -0.452 ----- ----- -0.756 0.970 0.221 RESID 157 (K): 0.658 ----- 0.544 -0.124 -0.587 -0.320 RESID 158 (E): 0.137 ----- -0.323 -0.472 0.347 -0.610 RESID 159 (L): 0.357 ----- -2.113 -0.222 -1.434 -0.447 RESID 160 (I): -0.742 ----- -0.794 -0.386 0.402 -0.647 RESID 161 (K): -2.666 ----- 1.421 -0.830 -1.203 -0.870 RESID 162 (E): 1.999 ----- 0.684 -0.214 -1.425 0.329 RESID 163 (L): 1.249 ----- -0.607 -0.008 -0.652 0.320 RESID 164 (G): -0.891 ----- 0.597 -0.744 ----- 0.135 RESID 165 (F): 0.124 ----- ----- -0.821 -2.191 -0.676 RESID 166 (T): 0.112 ----- ----- 1.361 0.001 0.271 RESID 168 (R): 5.004 ----- ----- -2.106 -1.546 -1.154 RESID 171 (K): -3.719 ----- -1.268 -0.724 0.663 -0.046 RESID 172 (K): -1.636 ----- 0.081 -1.704 -1.089 0.349 RESID 173 (R): 5.221 ----- -2.687 0.628 0.799 -0.539 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 153 Average Difference: -0.183 +/- 3.305 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 131 Average Difference: -0.013 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 153 Average Difference: 0.232 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 3.277 ppm Count: 144 Average Difference: 1.078 +/- 3.106 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 153 Average Difference: 0.163 +/- 0.561 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 120.640 2.172 RESID 2 (L): C 175.742 175.742 175.677 0.065 RESID 2 (L): CA 54.134 54.134 53.949 0.185 RESID 2 (L): CB 42.842 42.842 44.430 -1.588 RESID 2 (L): H 8.756 8.756 7.905 0.851 RESID 3 (T): N 113.000 113.000 115.479 -2.479 RESID 3 (T): C 175.938 175.938 175.275 0.663 RESID 3 (T): CA 60.550 60.550 60.880 -0.330 RESID 3 (T): CB 70.781 70.781 70.287 0.494 RESID 3 (T): H 8.428 8.428 8.239 0.189 RESID 4 (L): N 122.531 122.531 123.622 -1.091 RESID 4 (L): C 178.463 178.463 178.532 -0.069 RESID 4 (L): CA 58.129 58.129 58.651 -0.522 RESID 4 (L): CB 39.534 39.534 42.043 -2.509 RESID 4 (L): H 7.731 7.731 7.900 -0.169 RESID 5 (I): N 115.505 115.505 117.066 -1.561 RESID 5 (I): C 178.573 178.573 177.696 0.877 RESID 5 (I): CA 63.738 63.738 64.985 -1.247 RESID 5 (I): CB 36.872 36.872 37.386 -0.514 RESID 5 (I): H 7.645 7.645 8.194 -0.549 RESID 6 (Q): N 121.626 121.626 119.281 2.345 RESID 6 (Q): C 179.014 179.014 178.760 0.254 RESID 6 (Q): CA 58.331 58.331 59.012 -0.681 RESID 6 (Q): CB 28.189 28.189 27.517 0.672 RESID 6 (Q): H 7.645 7.645 8.019 -0.374 RESID 7 (G): N 107.684 107.684 106.980 0.704 RESID 7 (G): C 174.749 174.749 176.157 -1.408 RESID 7 (G): CA 46.790 46.790 46.753 0.037 RESID 7 (G): H 8.660 8.660 8.102 0.558 RESID 8 (K): N 120.942 120.942 122.693 -1.751 RESID 8 (K): C 179.455 179.455 178.618 0.837 RESID 8 (K): CA 59.905 59.905 59.243 0.662 RESID 8 (K): CB 31.422 31.422 32.224 -0.802 RESID 8 (K): H 8.518 8.518 7.725 0.793 RESID 9 (K): N 120.710 120.710 119.202 1.508 RESID 9 (K): C 179.823 179.823 178.990 0.833 RESID 9 (K): CA 59.622 59.622 58.905 0.717 RESID 9 (K): CB 31.295 31.295 32.041 -0.746 RESID 9 (K): H 7.731 7.731 8.090 -0.359 RESID 10 (I): N 121.345 121.345 121.007 0.338 RESID 10 (I): C 177.789 177.789 178.056 -0.267 RESID 10 (I): CA 64.465 64.465 65.941 -1.476 RESID 10 (I): CB 36.365 36.365 38.143 -1.778 RESID 10 (I): H 7.711 7.711 8.403 -0.692 RESID 11 (V): N 120.258 120.258 120.292 -0.034 RESID 11 (V): C 177.372 177.372 178.097 -0.725 RESID 11 (V): CA 67.451 67.451 67.017 0.434 RESID 11 (V): CB 30.534 30.534 31.102 -0.568 RESID 11 (V): H 7.918 7.918 8.548 -0.630 RESID 12 (N): N 116.971 116.971 118.267 -1.296 RESID 12 (N): C 177.445 177.445 178.180 -0.735 RESID 12 (N): CA 56.112 56.112 56.303 -0.191 RESID 12 (N): CB 37.633 37.633 38.516 -0.883 RESID 12 (N): H 7.993 7.993 8.753 -0.760 RESID 13 (H): N 120.258 120.258 119.747 0.511 RESID 13 (H): C 177.862 177.862 177.803 0.059 RESID 13 (H): CA 59.098 59.098 58.703 0.395 RESID 13 (H): CB 31.232 31.232 30.633 0.599 RESID 13 (H): H 7.741 7.741 8.455 -0.714 RESID 14 (L): N 116.641 116.641 119.500 -2.859 RESID 14 (L): C 179.186 179.186 178.309 0.877 RESID 14 (L): CA 56.757 56.757 58.341 -1.584 RESID 14 (L): CB 41.119 41.119 41.614 -0.495 RESID 14 (L): H 8.221 8.221 8.567 -0.346 RESID 15 (R): N 115.957 115.957 114.253 1.704 RESID 15 (R): C 176.330 176.330 178.147 -1.817 RESID 15 (R): CA 59.703 59.703 58.332 1.371 RESID 15 (R): CB 29.077 29.077 30.471 -1.394 RESID 15 (R): H 7.968 7.968 8.404 -0.436 RESID 16 (S): N 109.395 109.395 116.071 -6.676 RESID 16 (S): C 176.024 176.024 175.063 0.961 RESID 16 (S): CA 57.282 57.282 60.392 -3.110 RESID 16 (S): CB 63.683 63.683 63.923 -0.240 RESID 16 (S): H 6.963 6.963 7.539 -0.576 RESID 17 (R): N 122.775 122.775 121.838 0.937 RESID 17 (R): C 174.590 174.590 173.990 0.600 RESID 17 (R): CA 56.273 56.273 54.965 1.308 RESID 17 (R): CB 31.802 31.802 30.426 1.376 RESID 17 (R): H 7.781 7.781 8.270 -0.489 RESID 18 (L): N 122.421 122.421 125.955 -3.534 RESID 18 (L): C 176.281 176.281 174.051 2.230 RESID 18 (L): CA 54.780 54.780 54.451 0.329 RESID 18 (L): CB 43.211 43.211 46.953 -3.741 RESID 18 (L): H 8.650 8.650 7.735 0.915 RESID 19 (A): N 126.441 126.441 126.821 -0.380 RESID 19 (A): C 173.904 173.904 174.862 -0.958 RESID 19 (A): CA 50.866 50.866 51.570 -0.704 RESID 19 (A): CB 22.865 22.865 22.301 0.564 RESID 19 (A): H 8.609 8.609 8.854 -0.245 RESID 20 (F): N 114.600 114.600 119.463 -4.863 RESID 20 (F): C 172.592 172.592 173.900 -1.308 RESID 20 (F): CA 55.789 55.789 55.041 0.749 RESID 20 (F): CB 41.689 41.689 42.582 -0.893 RESID 20 (F): H 8.801 8.801 9.201 -0.400 RESID 21 (E): N 122.873 122.873 124.142 -1.269 RESID 21 (E): C 174.872 174.872 175.237 -0.365 RESID 21 (E): CA 55.062 55.062 54.969 0.093 RESID 21 (E): CB 30.725 30.725 31.180 -0.455 RESID 21 (E): H 7.847 7.847 9.117 -1.270 RESID 22 (Y): N 126.270 126.270 126.703 -0.433 RESID 22 (Y): C 174.872 174.872 174.728 0.144 RESID 22 (Y): CA 55.748 55.748 56.779 -1.031 RESID 22 (Y): CB 40.105 40.105 41.105 -1.000 RESID 22 (Y): H 8.806 8.806 9.174 -0.368 RESID 23 (N): N 128.420 128.420 126.491 1.929 RESID 23 (N): C 175.435 175.435 175.140 0.295 RESID 23 (N): CA 53.005 53.005 53.651 -0.646 RESID 23 (N): CB 36.365 36.365 37.513 -1.148 RESID 23 (N): H 8.943 8.943 9.215 -0.272 RESID 24 (G): N 104.067 104.067 102.818 1.249 RESID 24 (G): C 173.707 173.707 173.631 0.076 RESID 24 (G): CA 44.934 44.934 44.945 -0.011 RESID 24 (G): H 8.534 8.534 8.244 0.290 RESID 25 (Q): N 120.038 120.038 119.530 0.508 RESID 25 (Q): C 173.744 173.744 174.831 -1.087 RESID 25 (Q): CA 53.327 53.327 54.092 -0.765 RESID 25 (Q): CB 30.661 30.661 30.416 0.245 RESID 25 (Q): H 7.595 7.595 7.793 -0.198 RESID 26 (L): N 124.681 124.681 125.362 -0.681 RESID 26 (L): C 175.987 175.987 175.836 0.151 RESID 26 (L): CA 54.013 54.013 54.369 -0.356 RESID 26 (L): CB 40.865 40.865 42.454 -1.589 RESID 26 (L): H 8.382 8.382 8.739 -0.357 RESID 27 (I): N 130.779 130.779 127.137 3.642 RESID 27 (I): C 175.215 175.215 174.408 0.807 RESID 27 (I): CA 59.259 59.259 59.969 -0.710 RESID 27 (I): CB 35.732 35.732 37.749 -2.017 RESID 27 (I): H 8.882 8.882 8.921 -0.039 RESID 28 (K): N 126.160 126.160 127.830 -1.670 RESID 28 (K): C 176.771 176.771 175.649 1.122 RESID 28 (K): CA 56.838 56.838 54.677 2.161 RESID 28 (K): CB 31.739 31.739 33.118 -1.379 RESID 28 (K): H 8.165 8.165 8.356 -0.191 RESID 29 (I): N 126.380 126.380 122.586 3.794 RESID 29 (I): C 175.877 175.877 174.317 1.560 RESID 29 (I): CA 60.308 60.308 60.502 -0.194 RESID 29 (I): CB 37.063 37.063 39.603 -2.540 RESID 29 (I): H 8.019 8.019 8.725 -0.706 RESID 30 (L): N 129.215 129.215 122.270 6.945 RESID 30 (L): C 178.867 178.867 178.110 0.757 RESID 30 (L): CA 54.619 54.619 53.323 1.296 RESID 30 (L): CB 40.865 40.865 45.762 -4.897 RESID 30 (L): H 8.917 8.917 8.303 0.614 RESID 31 (S): N 117.997 117.997 116.179 1.818 RESID 31 (S): C 177.396 177.396 175.718 1.678 RESID 31 (S): CA 61.236 61.236 60.927 0.309 RESID 31 (S): CB 62.035 62.035 63.206 -1.171 RESID 31 (S): H 8.594 8.594 8.879 -0.285 RESID 32 (K): N 116.189 116.189 119.067 -2.878 RESID 32 (K): C 176.244 176.244 176.994 -0.750 RESID 32 (K): CA 57.403 57.403 57.972 -0.569 RESID 32 (K): CB 30.281 30.281 32.410 -2.130 RESID 32 (K): H 8.029 8.029 8.019 0.010 RESID 33 (N): N 119.061 119.061 116.225 2.836 RESID 33 (N): C 172.384 172.384 173.924 -1.540 RESID 33 (N): CA 52.157 52.157 53.648 -1.491 RESID 33 (N): CB 38.267 38.267 41.224 -2.958 RESID 33 (N): H 7.902 7.902 7.842 0.060 RESID 34 (I): N 120.038 120.038 119.852 0.186 RESID 34 (I): C 175.607 175.607 174.215 1.392 RESID 34 (I): CA 60.550 60.550 60.366 0.184 RESID 34 (I): CB 38.964 38.964 41.839 -2.875 RESID 34 (I): H 7.443 7.443 7.775 -0.332 RESID 35 (V): N 129.435 129.435 125.584 3.851 RESID 35 (V): C 175.386 175.386 174.566 0.820 RESID 35 (V): CA 60.026 60.026 60.164 -0.138 RESID 35 (V): CB 34.781 34.781 35.601 -0.820 RESID 35 (V): H 9.533 9.533 8.923 0.610 RESID 36 (A): N 130.571 130.571 129.109 1.462 RESID 36 (A): C 177.347 177.347 176.166 1.181 RESID 36 (A): CA 52.399 52.399 51.752 0.647 RESID 36 (A): CB 17.858 17.858 18.750 -0.892 RESID 36 (A): H 8.665 8.665 8.491 0.174 RESID 37 (V): N 115.395 115.395 119.930 -4.535 RESID 37 (V): C 174.455 174.455 175.843 -1.388 RESID 37 (V): CA 59.380 59.380 59.326 0.054 RESID 37 (V): CB 32.943 32.943 33.879 -0.936 RESID 37 (V): H 8.079 8.079 8.282 -0.203 RESID 38 (G): N 107.672 107.672 108.332 -0.660 RESID 38 (G): C 173.364 173.364 175.992 -2.628 RESID 38 (G): CA 46.185 46.185 46.335 -0.150 RESID 38 (G): H 7.579 7.579 8.178 -0.599 RESID 39 (S): N 121.052 121.052 119.962 1.090 RESID 39 (S): C 175.570 175.570 176.403 -0.833 RESID 39 (S): CA 61.801 61.801 61.849 -0.049 RESID 39 (S): CB 62.478 62.478 63.134 -0.656 RESID 39 (S): H 8.953 8.953 8.096 0.857 RESID 40 (L): N 121.553 121.553 121.357 0.196 RESID 40 (L): C 180.203 180.203 178.378 1.825 RESID 40 (L): CA 58.129 58.129 58.069 0.060 RESID 40 (L): CB 41.753 41.753 41.688 0.065 RESID 40 (L): H 8.195 8.195 7.247 0.948 RESID 41 (R): N 121.956 121.956 116.953 5.003 RESID 41 (R): C 177.323 177.323 177.529 -0.206 RESID 41 (R): CA 58.331 58.331 57.968 0.363 RESID 41 (R): CB 28.443 28.443 29.963 -1.520 RESID 41 (R): H 6.873 6.873 7.974 -1.101 RESID 42 (R): N 114.600 114.600 116.661 -2.061 RESID 42 (R): C 172.911 172.911 175.909 -2.998 RESID 42 (R): CA 57.242 57.242 57.041 0.201 RESID 42 (R): CB 29.140 29.140 30.991 -1.851 RESID 42 (R): H 7.438 7.438 8.023 -0.585 RESID 43 (E): N 113.354 113.354 117.380 -4.026 RESID 43 (E): C 175.999 175.999 175.186 0.813 RESID 43 (E): CA 56.556 56.556 57.387 -0.831 RESID 43 (E): CB 25.337 25.337 27.522 -2.185 RESID 43 (E): H 7.564 7.564 8.456 -0.892 RESID 44 (E): N 119.696 119.696 123.647 -3.951 RESID 44 (E): C 175.423 175.423 176.951 -1.528 RESID 44 (E): CA 56.838 56.838 57.313 -0.475 RESID 44 (E): CB 28.696 28.696 30.724 -2.028 RESID 44 (E): H 7.261 7.261 8.641 -1.380 RESID 45 (K): N 117.435 117.435 117.657 -0.222 RESID 45 (K): C 177.715 177.715 174.900 2.815 RESID 45 (K): CA 59.219 59.219 57.192 2.027 RESID 45 (K): CB 32.119 32.119 33.690 -1.571 RESID 45 (K): H 7.938 7.938 8.321 -0.383 RESID 46 (M): N 115.847 115.847 118.381 -2.534 RESID 46 (M): CA 52.520 52.520 54.027 -1.507 RESID 46 (M): CB 33.450 33.450 35.274 -1.824 RESID 46 (M): H 7.595 7.595 7.781 -0.186 RESID 47 (L): N 121.627 121.627 122.755 -1.128 RESID 47 (L): CA 53.126 53.126 54.179 -1.054 RESID 47 (L): CB 43.070 43.070 43.115 -0.046 RESID 47 (L): H 9.220 9.220 8.982 0.239 RESID 49 (D): N 117.093 117.093 116.437 0.656 RESID 49 (D): C 173.340 173.340 174.839 -1.499 RESID 49 (D): CA 51.794 51.794 53.135 -1.341 RESID 49 (D): CB 43.006 43.006 44.501 -1.495 RESID 49 (D): H 7.761 7.761 7.726 0.035 RESID 50 (V): N 119.012 119.012 116.164 2.848 RESID 50 (V): C 173.070 173.070 174.345 -1.275 RESID 50 (V): CA 61.842 61.842 59.373 2.469 RESID 50 (V): CB 32.563 32.563 33.881 -1.318 RESID 50 (V): H 8.089 8.089 8.387 -0.298 RESID 51 (D): N 127.064 127.064 124.286 2.778 RESID 51 (D): C 174.565 174.565 174.987 -0.422 RESID 51 (D): CA 52.157 52.157 52.784 -0.627 RESID 51 (D): CB 42.640 42.640 44.359 -1.719 RESID 51 (D): H 8.069 8.069 8.072 -0.003 RESID 52 (L): N 121.627 121.627 119.899 1.728 RESID 52 (L): C 174.063 174.063 174.612 -0.549 RESID 52 (L): CA 52.682 52.682 53.392 -0.710 RESID 52 (L): CB 44.351 44.351 47.188 -2.837 RESID 52 (L): H 8.852 8.852 8.963 -0.111 RESID 53 (L): N 123.093 123.093 123.364 -0.271 RESID 53 (L): CA 55.991 55.991 54.143 1.848 RESID 53 (L): CB 42.133 42.133 44.657 -2.524 RESID 53 (L): H 9.362 9.362 9.097 0.265 RESID 54 (I): N 123.777 123.777 129.323 -5.546 RESID 54 (I): CA 55.062 55.062 59.226 -4.164 RESID 54 (I): CB 33.070 33.070 40.350 -7.280 RESID 54 (I): H 8.907 8.907 9.314 -0.407 RESID 58 (E): N 114.710 114.710 116.798 -2.088 RESID 58 (E): CA 54.377 54.377 55.127 -0.750 RESID 58 (E): CB 31.422 31.422 32.591 -1.169 RESID 58 (E): H 6.716 6.716 7.380 -0.664 RESID 61 (L): N 115.957 115.957 119.719 -3.762 RESID 61 (L): C 178.512 178.512 178.399 0.113 RESID 61 (L): CA 54.780 54.780 57.221 -2.441 RESID 61 (L): CB 41.119 41.119 41.701 -0.582 RESID 61 (L): H 7.307 7.307 7.792 -0.485 RESID 62 (L): N 120.038 120.038 119.309 0.729 RESID 62 (L): C 177.874 177.874 178.754 -0.880 RESID 62 (L): CA 58.936 58.936 58.555 0.381 RESID 62 (L): CB 40.739 40.739 42.036 -1.297 RESID 62 (L): H 7.327 7.327 8.032 -0.705 RESID 63 (K): N 114.600 114.600 115.621 -1.021 RESID 63 (K): C 175.460 175.460 177.539 -2.079 RESID 63 (K): CA 57.564 57.564 58.672 -1.108 RESID 63 (K): CB 30.725 30.725 32.571 -1.846 RESID 63 (K): H 7.973 7.973 7.802 0.171 RESID 64 (H): N 115.273 115.273 115.936 -0.663 RESID 64 (H): CA 56.112 56.112 55.544 0.569 RESID 64 (H): CB 32.436 32.436 30.064 2.372 RESID 64 (H): H 7.544 7.544 7.643 -0.099 RESID 65 (V): N 118.682 118.682 118.142 0.540 RESID 65 (V): CA 66.038 66.038 62.608 3.430 RESID 65 (V): CB 30.027 30.027 32.277 -2.250 RESID 65 (V): H 6.787 6.787 7.103 -0.316 RESID 68 (N): N 112.108 112.108 117.283 -5.175 RESID 68 (N): C 174.884 174.884 173.674 1.210 RESID 68 (N): CA 51.027 51.027 52.326 -1.299 RESID 68 (N): CB 40.232 40.232 39.482 0.750 RESID 68 (N): H 7.009 7.009 8.330 -1.321 RESID 69 (I): N 123.325 123.325 123.721 -0.396 RESID 69 (I): C 174.394 174.394 175.374 -0.980 RESID 69 (I): CA 60.107 60.107 61.657 -1.550 RESID 69 (I): CB 38.267 38.267 38.413 -0.146 RESID 69 (I): H 7.150 7.150 8.347 -1.197 RESID 70 (R): N 126.722 126.722 128.004 -1.282 RESID 70 (R): C 174.590 174.590 174.429 0.161 RESID 70 (R): CA 53.247 53.247 54.763 -1.516 RESID 70 (R): CB 32.372 32.372 34.994 -2.622 RESID 70 (R): H 8.902 8.902 9.294 -0.392 RESID 71 (I): N 119.978 119.978 120.307 -0.329 RESID 71 (I): C 175.583 175.583 175.683 -0.100 RESID 71 (I): CA 59.824 59.824 59.805 0.019 RESID 71 (I): CB 37.760 37.760 40.245 -2.485 RESID 71 (I): H 7.491 7.491 8.871 -1.380 RESID 72 (K): N 128.530 128.530 125.941 2.589 RESID 72 (K): C 177.703 177.703 176.263 1.440 RESID 72 (K): CA 57.201 57.201 55.660 1.541 RESID 72 (K): CB 31.485 31.485 30.733 0.752 RESID 72 (K): H 8.523 8.523 8.608 -0.085 RESID 73 (G): N 113.806 113.806 110.386 3.420 RESID 73 (G): C 173.781 173.781 173.114 0.667 RESID 73 (G): CA 45.822 45.822 45.207 0.615 RESID 73 (G): H 8.791 8.791 8.315 0.476 RESID 74 (L): N 120.490 120.490 118.812 1.678 RESID 74 (L): C 175.840 175.840 173.613 2.227 RESID 74 (L): CA 53.691 53.691 54.274 -0.583 RESID 74 (L): CB 44.161 44.161 45.188 -1.027 RESID 74 (L): H 7.393 7.393 7.253 0.140 RESID 75 (S): N 120.038 120.038 115.512 4.526 RESID 75 (S): C 173.205 173.205 173.067 0.138 RESID 75 (S): CA 57.887 57.887 57.479 0.408 RESID 75 (S): CB 63.049 63.049 64.970 -1.921 RESID 75 (S): H 8.917 8.917 8.142 0.775 RESID 76 (F): N 119.586 119.586 117.676 1.910 RESID 76 (F): C 173.536 173.536 173.746 -0.210 RESID 76 (F): CA 55.426 55.426 55.748 -0.322 RESID 76 (F): CB 42.006 42.006 42.280 -0.274 RESID 76 (F): H 8.003 8.003 8.496 -0.493 RESID 77 (S): N 114.943 114.943 115.880 -0.937 RESID 77 (S): C 173.438 173.438 172.517 0.921 RESID 77 (S): CA 56.152 56.152 57.243 -1.091 RESID 77 (S): CB 65.204 65.204 66.232 -1.028 RESID 77 (S): H 8.907 8.907 8.701 0.206 RESID 78 (V): N 124.791 124.791 124.075 0.716 RESID 78 (V): CA 62.044 62.044 60.144 1.900 RESID 78 (V): CB 32.182 32.182 34.182 -2.000 RESID 78 (V): H 8.892 8.892 8.339 0.553 RESID 79 (K): N 129.667 129.667 129.136 0.531 RESID 79 (K): CA 56.192 56.192 53.529 2.663 RESID 79 (K): CB 32.372 32.372 33.492 -1.120 RESID 79 (K): H 9.049 9.049 8.845 0.204 RESID 82 (G): N 117.263 117.263 113.450 3.813 RESID 82 (G): C 171.710 171.710 174.871 -3.161 RESID 82 (G): CA 43.925 43.925 46.445 -2.520 RESID 82 (G): H 8.044 8.044 8.431 -0.387 RESID 83 (E): N 117.203 117.203 121.146 -3.943 RESID 83 (E): C 178.695 178.695 178.083 0.612 RESID 83 (E): CA 58.977 58.977 57.728 1.249 RESID 83 (E): CB 29.837 29.837 29.881 -0.044 RESID 83 (E): H 8.296 8.296 8.431 -0.135 RESID 84 (R): N 113.818 113.818 119.843 -6.025 RESID 84 (R): C 175.877 175.877 175.659 0.218 RESID 84 (R): CA 53.731 53.731 55.380 -1.649 RESID 84 (R): CB 31.295 31.295 29.570 1.725 RESID 84 (R): H 8.342 8.342 8.026 0.316 RESID 85 (K): N 119.354 119.354 121.073 -1.719 RESID 85 (K): C 174.516 174.516 174.042 0.474 RESID 85 (K): CA 54.740 54.740 55.582 -0.842 RESID 85 (K): CB 34.844 34.844 35.304 -0.460 RESID 85 (K): H 6.822 6.822 7.600 -0.778 RESID 86 (C): N 125.928 125.928 124.380 1.548 RESID 86 (C): C 171.600 171.600 173.308 -1.708 RESID 86 (C): CA 55.627 55.627 57.968 -2.341 RESID 86 (C): CB 30.344 30.344 30.286 0.058 RESID 86 (C): H 9.084 9.084 9.350 -0.266 RESID 87 (V): N 126.612 126.612 126.217 0.395 RESID 87 (V): C 174.431 174.431 174.558 -0.127 RESID 87 (V): CA 61.317 61.317 61.745 -0.428 RESID 87 (V): CB 33.196 33.196 32.274 0.922 RESID 87 (V): H 8.705 8.705 9.038 -0.333 RESID 88 (L): N 127.748 127.748 123.247 4.501 RESID 88 (L): C 175.227 175.227 174.667 0.560 RESID 88 (L): CA 52.520 52.520 52.522 -0.002 RESID 88 (L): CB 44.605 44.605 46.007 -1.401 RESID 88 (L): H 9.417 9.417 8.662 0.755 RESID 89 (F): N 120.981 120.981 118.903 2.078 RESID 89 (F): C 176.906 176.906 176.045 0.861 RESID 89 (F): CA 55.587 55.587 56.050 -0.463 RESID 89 (F): CB 38.901 38.901 41.523 -2.622 RESID 89 (F): H 8.937 8.937 8.628 0.309 RESID 90 (I): N 119.928 119.928 118.222 1.706 RESID 90 (I): C 173.781 173.781 174.972 -1.191 RESID 90 (I): CA 58.654 58.654 59.786 -1.132 RESID 90 (I): CB 40.612 40.612 39.768 0.844 RESID 90 (I): H 9.230 9.230 9.075 0.155 RESID 91 (E): N 124.339 124.339 124.774 -0.435 RESID 91 (E): C 175.607 175.607 175.350 0.257 RESID 91 (E): CA 54.619 54.619 54.762 -0.143 RESID 91 (E): CB 29.837 29.837 33.107 -3.270 RESID 91 (E): H 8.175 8.175 9.054 -0.879 RESID 92 (W): N 127.516 127.516 124.917 2.599 RESID 92 (W): C 175.203 175.203 176.346 -1.143 RESID 92 (W): CA 56.233 56.233 54.698 1.535 RESID 92 (W): CB 30.661 30.661 29.749 0.912 RESID 92 (W): H 9.306 9.306 8.638 0.668 RESID 93 (E): N 127.834 127.834 126.232 1.602 RESID 93 (E): C 175.668 175.668 176.205 -0.537 RESID 93 (E): CA 56.878 56.878 57.782 -0.904 RESID 93 (E): CB 26.034 26.034 28.170 -2.136 RESID 93 (E): H 8.796 8.796 9.214 -0.418 RESID 94 (K): N 108.931 108.931 113.126 -4.195 RESID 94 (K): C 175.423 175.423 176.029 -0.606 RESID 94 (K): CA 57.443 57.443 57.487 -0.044 RESID 94 (K): CB 28.633 28.633 31.100 -2.467 RESID 94 (K): H 8.498 8.498 8.625 -0.127 RESID 95 (K): N 121.737 121.737 120.760 0.977 RESID 95 (K): C 174.443 174.443 175.228 -0.785 RESID 95 (K): CA 54.417 54.417 56.255 -1.838 RESID 95 (K): CB 34.464 34.464 34.540 -0.076 RESID 95 (K): H 7.761 7.761 7.787 -0.026 RESID 96 (T): N 116.067 116.067 115.742 0.325 RESID 96 (T): C 174.296 174.296 173.572 0.724 RESID 96 (T): CA 61.115 61.115 60.981 0.134 RESID 96 (T): CB 69.450 69.450 71.957 -2.507 RESID 96 (T): H 7.761 7.761 8.343 -0.582 RESID 97 (Y): N 124.229 124.229 124.369 -0.140 RESID 97 (Y): C 173.536 173.536 173.455 0.081 RESID 97 (Y): CA 55.950 55.950 56.600 -0.650 RESID 97 (Y): CB 41.182 41.182 43.244 -2.062 RESID 97 (Y): H 9.018 9.018 9.382 -0.364 RESID 98 (Q): N 123.435 123.435 126.133 -2.698 RESID 98 (Q): C 173.266 173.266 173.549 -0.283 RESID 98 (Q): CA 55.143 55.143 55.314 -0.171 RESID 98 (Q): CB 29.013 29.013 29.304 -0.291 RESID 98 (Q): H 8.781 8.781 8.842 -0.061 RESID 99 (L): N 130.119 130.119 129.084 1.035 RESID 99 (L): C 173.867 173.867 174.008 -0.141 RESID 99 (L): CA 52.520 52.520 53.392 -0.872 RESID 99 (L): CB 44.605 44.605 45.784 -1.179 RESID 99 (L): H 9.104 9.104 8.836 0.268 RESID 100 (D): N 125.182 125.182 127.585 -2.403 RESID 100 (D): C 172.837 172.837 174.247 -1.410 RESID 100 (D): CA 51.754 51.754 53.984 -2.230 RESID 100 (D): CB 39.344 39.344 43.620 -4.276 RESID 100 (D): H 9.089 9.089 8.804 0.285 RESID 101 (L): N 121.174 121.174 128.004 -6.830 RESID 101 (L): C 174.529 174.529 174.548 -0.019 RESID 101 (L): CA 51.915 51.915 53.659 -1.744 RESID 101 (L): CB 43.908 43.908 45.330 -1.422 RESID 101 (L): H 8.458 8.458 9.191 -0.733 RESID 102 (F): N 119.464 119.464 126.403 -6.939 RESID 102 (F): C 176.293 176.293 174.874 1.419 RESID 102 (F): CA 54.054 54.054 55.307 -1.253 RESID 102 (F): CB 41.880 41.880 42.412 -0.532 RESID 102 (F): H 8.281 8.281 9.442 -1.161 RESID 103 (T): N 108.576 108.576 118.004 -9.428 RESID 103 (T): C 174.933 174.933 173.243 1.690 RESID 103 (T): CA 57.726 57.726 60.240 -2.514 RESID 103 (T): CB 71.288 71.288 69.233 2.055 RESID 103 (T): H 7.872 7.872 8.365 -0.493 RESID 104 (A): N 122.885 122.885 129.390 -6.505 RESID 104 (A): C 175.754 175.754 174.807 0.947 RESID 104 (A): CA 50.018 50.018 50.026 -0.008 RESID 104 (A): CB 22.485 22.485 22.727 -0.242 RESID 104 (A): H 8.660 8.660 9.250 -0.590 RESID 105 (L): N 120.881 120.881 119.929 0.952 RESID 105 (L): C 179.504 179.504 178.781 0.723 RESID 105 (L): CA 53.247 53.247 54.122 -0.875 RESID 105 (L): CB 41.753 41.753 42.970 -1.217 RESID 105 (L): H 8.226 8.226 8.178 0.048 RESID 106 (A): N 124.901 124.901 123.772 1.129 RESID 106 (A): C 181.269 181.269 179.130 2.139 RESID 106 (A): CA 56.313 56.313 54.667 1.646 RESID 106 (A): CB 17.224 17.224 18.954 -1.730 RESID 106 (A): H 8.392 8.392 8.631 -0.239 RESID 107 (E): N 116.409 116.409 116.749 -0.340 RESID 107 (E): C 177.764 177.764 177.166 0.598 RESID 107 (E): CA 58.533 58.533 58.396 0.137 RESID 107 (E): CB 27.936 27.936 29.637 -1.701 RESID 107 (E): H 9.664 9.664 8.690 0.974 RESID 108 (E): N 116.189 116.189 117.946 -1.757 RESID 108 (E): CA 55.143 55.143 57.043 -1.900 RESID 108 (E): CB 29.837 29.837 28.404 1.433 RESID 108 (E): H 7.589 7.589 7.499 0.090 RESID 109 (K): N 119.928 119.928 121.038 -1.110 RESID 109 (K): CA 62.851 62.851 61.553 1.298 RESID 109 (K): CB 30.471 30.471 30.767 -0.296 RESID 109 (K): H 7.514 7.514 7.607 -0.093 RESID 111 (Y): N 114.930 114.930 118.838 -3.908 RESID 111 (Y): C 179.504 179.504 177.780 1.724 RESID 111 (Y): CA 59.017 59.017 61.639 -2.622 RESID 111 (Y): CB 35.668 35.668 37.618 -1.950 RESID 111 (Y): H 6.393 6.393 8.455 -2.062 RESID 112 (A): N 124.901 124.901 122.919 1.982 RESID 112 (A): C 179.173 179.173 179.407 -0.234 RESID 112 (A): CA 54.901 54.901 55.500 -0.599 RESID 112 (A): CB 18.112 18.112 18.382 -0.270 RESID 112 (A): H 8.554 8.554 8.178 0.376 RESID 113 (I): N 119.464 119.464 119.382 0.082 RESID 113 (I): C 178.499 178.499 177.639 0.860 RESID 113 (I): CA 66.281 66.281 64.388 1.893 RESID 113 (I): CB 37.316 37.316 37.773 -0.457 RESID 113 (I): H 8.680 8.680 7.611 1.069 RESID 114 (F): N 122.922 122.922 121.951 0.971 RESID 114 (F): C 178.217 178.217 177.731 0.486 RESID 114 (F): CA 61.559 61.559 61.557 0.002 RESID 114 (F): CB 39.471 39.471 38.632 0.839 RESID 114 (F): H 7.721 7.721 8.727 -1.006 RESID 115 (H): N 118.560 118.560 118.210 0.350 RESID 115 (H): C 177.286 177.286 176.606 0.680 RESID 115 (H): CA 59.380 59.380 59.500 -0.120 RESID 115 (H): CB 31.865 31.865 30.210 1.655 RESID 115 (H): H 8.155 8.155 8.277 -0.122 RESID 116 (F): N 111.472 111.472 116.608 -5.136 RESID 116 (F): C 179.026 179.026 177.279 1.747 RESID 116 (F): CA 59.461 59.461 60.230 -0.769 RESID 116 (F): CB 37.189 37.189 38.916 -1.727 RESID 116 (F): H 8.564 8.564 7.915 0.649 RESID 117 (T): N 119.012 119.012 111.064 7.948 RESID 117 (T): C 172.935 172.935 175.537 -2.602 RESID 117 (T): CA 67.088 67.088 64.684 2.404 RESID 117 (T): CB 37.126 37.126 69.046 -31.921 RESID 117 (T): H 7.620 7.620 8.286 -0.666 RESID 118 (G): N 107.917 107.917 110.149 -2.232 RESID 118 (G): CA 44.167 44.167 42.270 1.897 RESID 118 (G): H 6.666 6.666 7.491 -0.825 RESID 121 (S): N 113.354 113.354 118.359 -5.005 RESID 121 (S): C 176.061 176.061 175.826 0.235 RESID 121 (S): CA 61.035 61.035 62.493 -1.458 RESID 121 (S): H 8.322 8.322 8.288 0.034 RESID 122 (Y): N 124.681 124.681 121.071 3.610 RESID 122 (Y): C 176.293 176.293 176.865 -0.572 RESID 122 (Y): CA 59.057 59.057 60.806 -1.748 RESID 122 (Y): CB 38.711 38.711 38.028 0.683 RESID 122 (Y): H 6.514 6.514 8.159 -1.645 RESID 123 (L): N 117.997 117.997 119.762 -1.765 RESID 123 (L): C 179.774 179.774 179.004 0.770 RESID 123 (L): CA 56.878 56.878 56.711 0.167 RESID 123 (L): CB 39.978 39.978 41.016 -1.038 RESID 123 (L): H 7.428 7.428 7.250 0.178 RESID 124 (I): N 119.012 119.012 120.266 -1.254 RESID 124 (I): C 178.830 178.830 177.867 0.963 RESID 124 (I): CA 65.151 65.151 65.399 -0.248 RESID 124 (I): CB 37.063 37.063 37.372 -0.309 RESID 124 (I): H 8.453 8.453 8.427 0.026 RESID 125 (R): N 121.174 121.174 119.808 1.366 RESID 125 (R): C 179.762 179.762 178.702 1.060 RESID 125 (R): CA 59.057 59.057 59.000 0.057 RESID 125 (R): CB 28.950 28.950 29.458 -0.508 RESID 125 (R): H 7.004 7.004 8.172 -1.168 RESID 126 (I): N 122.299 122.299 120.991 1.308 RESID 126 (I): C 178.352 178.352 177.624 0.728 RESID 126 (I): CA 62.205 62.205 64.670 -2.465 RESID 126 (I): CB 35.415 35.415 37.172 -1.757 RESID 126 (I): H 7.579 7.579 7.906 -0.327 RESID 127 (R): N 119.354 119.354 120.630 -1.276 RESID 127 (R): C 179.786 179.786 178.744 1.042 RESID 127 (R): CA 59.986 59.986 59.718 0.268 RESID 127 (R): CB 29.330 29.330 30.174 -0.844 RESID 127 (R): H 8.715 8.715 8.150 0.565 RESID 128 (A): N 122.873 122.873 120.437 2.436 RESID 128 (A): C 180.325 180.325 179.318 1.007 RESID 128 (A): CA 54.740 54.740 54.620 0.120 RESID 128 (A): CB 17.161 17.161 18.251 -1.090 RESID 128 (A): H 7.978 7.978 8.155 -0.177 RESID 129 (A): N 121.846 121.846 121.855 -0.009 RESID 129 (A): C 181.539 181.539 179.897 1.642 RESID 129 (A): CA 54.498 54.498 54.777 -0.279 RESID 129 (A): CB 17.478 17.478 18.601 -1.123 RESID 129 (A): H 7.519 7.519 7.856 -0.337 RESID 130 (L): N 119.134 119.134 118.251 0.883 RESID 130 (L): C 179.909 179.909 178.984 0.925 RESID 130 (L): CA 56.999 56.999 57.075 -0.076 RESID 130 (L): CB 40.422 40.422 41.690 -1.268 RESID 130 (L): H 8.296 8.296 8.705 -0.409 RESID 131 (K): N 122.299 122.299 120.316 1.983 RESID 131 (K): C 180.289 180.289 179.522 0.767 RESID 131 (K): CA 59.017 59.017 59.883 -0.866 RESID 131 (K): CB 31.232 31.232 32.121 -0.889 RESID 131 (K): H 8.281 8.281 7.897 0.384 RESID 132 (K): N 118.743 118.743 118.378 0.365 RESID 132 (K): C 177.482 177.482 177.736 -0.254 RESID 132 (K): CA 58.492 58.492 58.404 0.088 RESID 132 (K): CB 31.232 31.232 32.217 -0.985 RESID 132 (K): H 7.317 7.317 7.683 -0.366 RESID 133 (K): N 117.093 117.093 117.688 -0.595 RESID 133 (K): C 174.614 174.614 175.807 -1.193 RESID 133 (K): CA 54.780 54.780 55.848 -1.068 RESID 133 (K): CB 32.182 32.182 32.961 -0.779 RESID 133 (K): H 7.327 7.327 7.708 -0.381 RESID 134 (N): N 113.012 113.012 115.042 -2.030 RESID 134 (N): C 173.965 173.965 173.434 0.531 RESID 134 (N): CA 54.296 54.296 54.195 0.101 RESID 134 (N): CB 36.175 36.175 37.358 -1.183 RESID 134 (N): H 7.938 7.938 7.814 0.124 RESID 135 (Y): N 115.725 115.725 119.366 -3.641 RESID 135 (Y): C 176.342 176.342 175.276 1.066 RESID 135 (Y): CA 55.668 55.668 56.766 -1.098 RESID 135 (Y): CB 41.563 41.563 39.876 1.688 RESID 135 (Y): H 7.741 7.741 8.349 -0.608 RESID 136 (K): N 122.641 122.641 125.660 -3.019 RESID 136 (K): C 173.475 173.475 174.710 -1.235 RESID 136 (K): CA 54.901 54.901 54.653 0.248 RESID 136 (K): CB 34.718 34.718 36.381 -1.663 RESID 136 (K): H 9.296 9.296 8.892 0.404 RESID 137 (L): N 127.284 127.284 123.551 3.733 RESID 137 (L): C 175.423 175.423 176.264 -0.841 RESID 137 (L): CA 53.126 53.126 53.077 0.049 RESID 137 (L): CB 45.746 45.746 41.916 3.830 RESID 137 (L): H 8.776 8.776 8.482 0.294 RESID 138 (N): N 125.818 125.818 120.052 5.766 RESID 138 (N): C 174.933 174.933 175.252 -0.319 RESID 138 (N): CA 52.117 52.117 51.972 0.145 RESID 138 (N): CB 37.506 37.506 42.286 -4.780 RESID 138 (N): H 8.811 8.811 8.205 0.606 RESID 139 (Q): N 116.861 116.861 119.111 -2.250 RESID 139 (Q): CA 56.838 56.838 58.429 -1.591 RESID 139 (Q): CB 25.717 25.717 28.667 -2.950 RESID 139 (Q): H 9.220 9.220 8.956 0.264 RESID 140 (Y): N 120.600 120.600 120.372 0.228 RESID 140 (Y): CA 56.757 56.757 57.663 -0.906 RESID 140 (Y): CB 37.570 37.570 38.276 -0.706 RESID 140 (Y): H 8.549 8.549 8.333 0.216 RESID 141 (G): N 105.986 105.986 108.430 -2.444 RESID 141 (G): CA 43.844 43.844 44.406 -0.562 RESID 141 (G): H 7.186 7.186 7.738 -0.552 RESID 142 (L): N 120.038 120.038 116.899 3.139 RESID 142 (L): C 173.340 173.340 175.748 -2.408 RESID 142 (L): CA 52.520 52.520 53.121 -0.601 RESID 142 (L): CB 44.351 44.351 43.460 0.891 RESID 142 (L): H 7.539 7.539 8.397 -0.858 RESID 143 (F): N 124.229 124.229 119.141 5.088 RESID 143 (F): C 173.977 173.977 175.153 -1.176 RESID 143 (F): CA 52.641 52.641 55.284 -2.643 RESID 143 (F): CB 44.668 44.668 40.418 4.250 RESID 143 (F): H 9.084 9.084 9.014 0.070 RESID 144 (K): N 127.858 127.858 123.063 4.795 RESID 144 (K): C 175.092 175.092 176.713 -1.621 RESID 144 (K): CA 58.856 58.856 54.536 4.320 RESID 144 (K): CB 38.584 38.584 34.879 3.705 RESID 144 (K): H 9.281 9.281 8.892 0.389 RESID 145 (N): N 128.188 128.188 126.136 2.052 RESID 145 (N): C 175.779 175.779 174.776 1.003 RESID 145 (N): CA 57.726 57.726 54.516 3.210 RESID 145 (N): CB 34.654 34.654 37.497 -2.843 RESID 145 (N): H 9.205 9.205 9.214 -0.009 RESID 146 (Q): N 129.655 129.655 112.317 17.338 RESID 146 (Q): C 175.399 175.399 173.942 1.457 RESID 146 (Q): CA 58.815 58.815 57.260 1.555 RESID 146 (Q): CB 32.626 32.626 28.283 4.343 RESID 146 (Q): H 8.983 8.983 8.751 0.232 RESID 147 (T): N 117.936 117.936 114.879 3.057 RESID 147 (T): C 173.254 173.254 173.434 -0.180 RESID 147 (T): CA 61.721 61.721 61.123 0.598 RESID 147 (T): CB 70.274 70.274 69.576 0.698 RESID 147 (T): H 8.029 8.029 7.799 0.230 RESID 148 (L): N 130.681 130.681 130.806 -0.125 RESID 148 (L): CA 55.466 55.466 55.486 -0.020 RESID 148 (L): CB 41.689 41.689 42.760 -1.071 RESID 148 (L): H 8.635 8.635 8.925 -0.290 RESID 149 (V): N 130.803 130.803 128.748 2.055 RESID 149 (V): CA 59.178 59.178 58.017 1.161 RESID 149 (V): CB 31.675 31.675 35.425 -3.751 RESID 149 (V): H 8.968 8.968 9.190 -0.222 RESID 151 (L): N 124.290 124.290 121.688 2.602 RESID 151 (L): CA 54.013 54.013 56.407 -2.394 RESID 151 (L): CB 44.098 44.098 40.963 3.135 RESID 151 (L): H 7.872 7.872 8.165 -0.293 RESID 153 (I): N 114.943 114.943 113.831 1.112 RESID 153 (I): C 175.877 175.877 175.290 0.587 RESID 153 (I): CA 58.694 58.694 58.697 -0.003 RESID 153 (I): CB 41.689 41.689 40.408 1.281 RESID 153 (I): H 7.125 7.125 7.768 -0.643 RESID 154 (T): N 111.766 111.766 110.487 1.279 RESID 154 (T): C 174.945 174.945 174.368 0.577 RESID 154 (T): CA 62.124 62.124 62.908 -0.784 RESID 154 (T): CB 70.718 70.718 69.664 1.054 RESID 154 (T): H 9.286 9.286 8.212 1.074 RESID 155 (T): N 111.766 111.766 113.360 -1.594 RESID 155 (T): CA 58.936 58.936 59.671 -0.735 RESID 155 (T): CB 72.683 72.683 72.398 0.285 RESID 155 (T): H 7.645 7.645 7.359 0.286 RESID 157 (K): N 119.464 119.464 119.479 -0.015 RESID 157 (K): C 178.781 178.781 178.566 0.215 RESID 157 (K): CA 60.026 60.026 59.916 0.110 RESID 157 (K): CB 31.422 31.422 31.735 -0.313 RESID 157 (K): H 8.175 8.175 8.233 -0.058 RESID 158 (E): N 118.340 118.340 117.691 0.649 RESID 158 (E): C 178.867 178.867 178.811 0.056 RESID 158 (E): CA 58.492 58.492 59.599 -1.107 RESID 158 (E): CB 29.330 29.330 28.947 0.383 RESID 158 (E): H 7.519 7.519 8.432 -0.913 RESID 159 (L): N 120.710 120.710 121.168 -0.458 RESID 159 (L): C 176.526 176.526 178.244 -1.718 RESID 159 (L): CA 58.170 58.170 58.352 -0.182 RESID 159 (L): CB 39.915 39.915 41.574 -1.659 RESID 159 (L): H 7.524 7.524 7.816 -0.292 RESID 160 (I): N 118.217 118.217 119.293 -1.076 RESID 160 (I): C 177.213 177.213 177.946 -0.733 RESID 160 (I): CA 65.030 65.030 65.633 -0.603 RESID 160 (I): CB 37.506 37.506 37.440 0.066 RESID 160 (I): H 7.741 7.741 8.387 -0.646 RESID 161 (K): N 118.450 118.450 119.765 -1.315 RESID 161 (K): C 180.999 180.999 179.052 1.947 RESID 161 (K): CA 58.815 58.815 59.432 -0.617 RESID 161 (K): CB 30.978 30.978 32.309 -1.331 RESID 161 (K): H 7.382 7.382 8.067 -0.685 RESID 162 (E): N 121.846 121.846 119.794 2.052 RESID 162 (E): C 178.818 178.818 178.763 0.055 RESID 162 (E): CA 58.049 58.049 58.578 -0.529 RESID 162 (E): CB 27.936 27.936 29.233 -1.298 RESID 162 (E): H 8.210 8.210 7.724 0.486 RESID 163 (L): N 116.751 116.751 115.108 1.643 RESID 163 (L): C 176.784 176.784 177.287 -0.503 RESID 163 (L): CA 55.022 55.022 55.276 -0.254 RESID 163 (L): CB 41.309 41.309 42.017 -0.708 RESID 163 (L): H 7.796 7.796 7.477 0.319 RESID 164 (G): N 104.849 104.849 105.502 -0.653 RESID 164 (G): C 174.492 174.492 174.032 0.460 RESID 164 (G): CA 44.732 44.732 45.465 -0.733 RESID 164 (G): H 7.589 7.589 7.478 0.111 RESID 165 (F): N 118.902 118.902 118.733 0.169 RESID 165 (F): CA 55.668 55.668 56.581 -0.913 RESID 165 (F): CB 40.485 40.485 42.159 -1.674 RESID 165 (F): H 7.251 7.251 7.937 -0.686 RESID 166 (T): N 117.093 117.093 115.670 1.423 RESID 166 (T): CA 62.245 62.245 60.775 1.470 RESID 166 (T): CB 69.323 69.323 69.649 -0.326 RESID 166 (T): H 8.407 8.407 8.351 0.056 RESID 168 (R): N 127.431 127.431 121.926 5.505 RESID 168 (R): CA 52.238 52.238 54.620 -2.382 RESID 168 (R): CB 31.992 31.992 32.252 -0.260 RESID 168 (R): H 7.160 7.160 8.327 -1.167 RESID 171 (K): N 113.574 113.574 115.978 -2.404 RESID 171 (K): C 176.416 176.416 177.185 -0.769 RESID 171 (K): CA 57.605 57.605 57.738 -0.133 RESID 171 (K): CB 31.929 31.929 31.430 0.499 RESID 171 (K): H 8.210 8.210 8.301 -0.091 RESID 172 (K): N 117.313 117.313 117.148 0.165 RESID 172 (K): C 175.717 175.717 176.285 -0.568 RESID 172 (K): CA 54.175 54.175 56.532 -2.357 RESID 172 (K): CB 31.612 31.612 33.056 -1.444 RESID 172 (K): H 7.761 7.761 7.475 0.286 RESID 173 (R): N 122.056 122.056 117.444 4.612 RESID 173 (R): C 172.850 172.850 175.603 -2.753 RESID 173 (R): CA 56.878 56.878 56.220 0.658 RESID 173 (R): CB 28.506 28.506 27.371 1.135 RESID 173 (R): H 6.885 6.885 7.540 -0.655 N HA C CA CB H RESID 3 (T): -2.479 ----- 0.663 -0.330 0.494 0.189 RESID 4 (L): -1.091 ----- -0.069 -0.522 -2.509 -0.169 RESID 5 (I): -1.561 ----- 0.877 -1.247 -0.514 -0.549 RESID 6 (Q): 2.345 ----- 0.254 -0.681 0.672 -0.374 RESID 7 (G): 0.704 ----- -1.408 0.037 ----- 0.558 RESID 8 (K): -1.751 ----- 0.837 0.662 -0.802 0.793 RESID 9 (K): 1.508 ----- 0.833 0.717 -0.746 -0.359 RESID 10 (I): 0.338 ----- -0.267 -1.476 -1.778 -0.692 RESID 11 (V): -0.034 ----- -0.725 0.434 -0.568 -0.630 RESID 12 (N): -1.296 ----- -0.735 -0.191 -0.883 -0.760 RESID 13 (H): 0.511 ----- 0.059 0.395 0.599 -0.714 RESID 14 (L): -2.859 ----- 0.877 -1.584 -0.495 -0.346 RESID 15 (R): 1.704 ----- -1.817 1.371 -1.394 -0.436 RESID 16 (S): -6.676 ----- 0.961 -3.110 -0.240 -0.576 RESID 17 (R): 0.937 ----- 0.600 1.308 1.376 -0.489 RESID 18 (L): -3.534 ----- 2.230 0.329 -3.741 0.915 RESID 19 (A): -0.380 ----- -0.958 -0.704 0.564 -0.245 RESID 20 (F): -4.863 ----- -1.308 0.749 -0.893 -0.400 RESID 21 (E): -1.269 ----- -0.365 0.093 -0.455 -1.270 RESID 22 (Y): -0.433 ----- 0.144 -1.031 -1.000 -0.368 RESID 23 (N): 1.929 ----- 0.295 -0.646 -1.148 -0.272 RESID 24 (G): 1.249 ----- 0.076 -0.011 ----- 0.290 RESID 25 (Q): 0.508 ----- -1.087 -0.765 0.245 -0.198 RESID 26 (L): -0.681 ----- 0.151 -0.356 -1.589 -0.357 RESID 27 (I): 3.642 ----- 0.807 -0.710 -2.017 -0.039 RESID 28 (K): -1.670 ----- 1.122 2.161 -1.379 -0.191 RESID 29 (I): 3.794 ----- 1.560 -0.194 -2.540 -0.706 RESID 30 (L): 6.945 ----- 0.757 1.296 -4.897 0.614 RESID 31 (S): 1.818 ----- 1.678 0.309 -1.171 -0.285 RESID 32 (K): -2.878 ----- -0.750 -0.569 -2.130 0.010 RESID 33 (N): 2.836 ----- -1.540 -1.491 -2.958 0.060 RESID 34 (I): 0.186 ----- 1.392 0.184 -2.875 -0.332 RESID 35 (V): 3.851 ----- 0.820 -0.138 -0.820 0.610 RESID 36 (A): 1.462 ----- 1.181 0.647 -0.892 0.174 RESID 37 (V): -4.535 ----- -1.388 0.054 -0.936 -0.203 RESID 38 (G): -0.660 ----- -2.628 -0.150 ----- -0.599 RESID 39 (S): 1.090 ----- -0.833 -0.049 -0.656 0.857 RESID 40 (L): 0.196 ----- 1.825 0.060 0.065 0.948 RESID 41 (R): 5.003 ----- -0.206 0.363 -1.520 -1.101 RESID 42 (R): -2.061 ----- -2.998 0.201 -1.851 -0.585 RESID 43 (E): -4.026 ----- 0.813 -0.831 -2.185 -0.892 RESID 44 (E): -3.951 ----- -1.528 -0.475 -2.028 -1.380 RESID 45 (K): -0.222 ----- 2.815 2.027 -1.571 -0.383 RESID 46 (M): -2.534 ----- ----- -1.507 -1.824 -0.186 RESID 47 (L): -1.128 ----- ----- -1.054 -0.046 0.239 RESID 49 (D): 0.656 ----- -1.499 -1.341 -1.495 0.035 RESID 50 (V): 2.848 ----- -1.275 2.469 -1.318 -0.298 RESID 51 (D): 2.778 ----- -0.422 -0.627 -1.719 -0.003 RESID 52 (L): 1.728 ----- -0.549 -0.710 -2.837 -0.111 RESID 53 (L): -0.271 ----- ----- 1.848 -2.524 0.265 RESID 54 (I): -5.546 ----- ----- -4.164 -7.280 -0.407 RESID 58 (E): -2.088 ----- ----- -0.750 -1.169 -0.664 RESID 61 (L): -3.762 ----- 0.113 -2.441 -0.582 -0.485 RESID 62 (L): 0.729 ----- -0.880 0.381 -1.297 -0.705 RESID 63 (K): -1.021 ----- -2.079 -1.108 -1.846 0.171 RESID 64 (H): -0.663 ----- ----- 0.569 2.372 -0.099 RESID 65 (V): 0.540 ----- ----- 3.430 -2.250 -0.316 RESID 68 (N): -5.175 ----- 1.210 -1.299 0.750 -1.321 RESID 69 (I): -0.396 ----- -0.980 -1.550 -0.146 -1.197 RESID 70 (R): -1.282 ----- 0.161 -1.516 -2.622 -0.392 RESID 71 (I): -0.329 ----- -0.100 0.019 -2.485 -1.380 RESID 72 (K): 2.589 ----- 1.440 1.541 0.752 -0.085 RESID 73 (G): 3.420 ----- 0.667 0.615 ----- 0.476 RESID 74 (L): 1.678 ----- 2.227 -0.583 -1.027 0.140 RESID 75 (S): 4.526 ----- 0.138 0.408 -1.921 0.775 RESID 76 (F): 1.910 ----- -0.210 -0.322 -0.274 -0.493 RESID 77 (S): -0.937 ----- 0.921 -1.091 -1.028 0.206 RESID 78 (V): 0.716 ----- ----- 1.900 -2.000 0.553 RESID 79 (K): 0.531 ----- ----- 2.663 -1.120 0.204 RESID 82 (G): 3.813 ----- -3.161 -2.520 ----- -0.387 RESID 83 (E): -3.943 ----- 0.612 1.249 -0.044 -0.135 RESID 84 (R): -6.025 ----- 0.218 -1.649 1.725 0.316 RESID 85 (K): -1.719 ----- 0.474 -0.842 -0.460 -0.778 RESID 86 (C): 1.548 ----- -1.708 -2.341 0.058 -0.266 RESID 87 (V): 0.395 ----- -0.127 -0.428 0.922 -0.333 RESID 88 (L): 4.501 ----- 0.560 -0.002 -1.401 0.755 RESID 89 (F): 2.078 ----- 0.861 -0.463 -2.622 0.309 RESID 90 (I): 1.706 ----- -1.191 -1.132 0.844 0.155 RESID 91 (E): -0.435 ----- 0.257 -0.143 -3.270 -0.879 RESID 92 (W): 2.599 ----- -1.143 1.535 0.912 0.668 RESID 93 (E): 1.602 ----- -0.537 -0.904 -2.136 -0.418 RESID 94 (K): -4.195 ----- -0.606 -0.044 -2.467 -0.127 RESID 95 (K): 0.977 ----- -0.785 -1.838 -0.076 -0.026 RESID 96 (T): 0.325 ----- 0.724 0.134 -2.507 -0.582 RESID 97 (Y): -0.140 ----- 0.081 -0.650 -2.062 -0.364 RESID 98 (Q): -2.698 ----- -0.283 -0.171 -0.291 -0.061 RESID 99 (L): 1.035 ----- -0.141 -0.872 -1.179 0.268 RESID 100 (D): -2.403 ----- -1.410 -2.230 -4.276 0.285 RESID 101 (L): -6.830 ----- -0.019 -1.744 -1.422 -0.733 RESID 102 (F): -6.939 ----- 1.419 -1.253 -0.532 -1.161 RESID 103 (T): -9.428 ----- 1.690 -2.514 2.055 -0.493 RESID 104 (A): -6.505 ----- 0.947 -0.008 -0.242 -0.590 RESID 105 (L): 0.952 ----- 0.723 -0.875 -1.217 0.048 RESID 106 (A): 1.129 ----- 2.139 1.646 -1.730 -0.239 RESID 107 (E): -0.340 ----- 0.598 0.137 -1.701 0.974 RESID 108 (E): -1.757 ----- ----- -1.900 1.433 0.090 RESID 109 (K): -1.110 ----- ----- 1.298 -0.296 -0.093 RESID 111 (Y): -3.908 ----- 1.724 -2.622 -1.950 -2.062 RESID 112 (A): 1.982 ----- -0.234 -0.599 -0.270 0.376 RESID 113 (I): 0.082 ----- 0.860 1.893 -0.457 1.069 RESID 114 (F): 0.971 ----- 0.486 0.002 0.839 -1.006 RESID 115 (H): 0.350 ----- 0.680 -0.120 1.655 -0.122 RESID 116 (F): -5.136 ----- 1.747 -0.769 -1.727 0.649 RESID 117 (T): 7.948 ----- -2.602 2.404 -31.921 -0.666 RESID 118 (G): -2.232 ----- ----- 1.897 ----- -0.825 RESID 121 (S): -5.005 ----- 0.235 -1.458 ----- 0.034 RESID 122 (Y): 3.610 ----- -0.572 -1.748 0.683 -1.645 RESID 123 (L): -1.765 ----- 0.770 0.167 -1.038 0.178 RESID 124 (I): -1.254 ----- 0.963 -0.248 -0.309 0.026 RESID 125 (R): 1.366 ----- 1.060 0.057 -0.508 -1.168 RESID 126 (I): 1.308 ----- 0.728 -2.465 -1.757 -0.327 RESID 127 (R): -1.276 ----- 1.042 0.268 -0.844 0.565 RESID 128 (A): 2.436 ----- 1.007 0.120 -1.090 -0.177 RESID 129 (A): -0.009 ----- 1.642 -0.279 -1.123 -0.337 RESID 130 (L): 0.883 ----- 0.925 -0.076 -1.268 -0.409 RESID 131 (K): 1.983 ----- 0.767 -0.866 -0.889 0.384 RESID 132 (K): 0.365 ----- -0.254 0.088 -0.985 -0.366 RESID 133 (K): -0.595 ----- -1.193 -1.068 -0.779 -0.381 RESID 134 (N): -2.030 ----- 0.531 0.101 -1.183 0.124 RESID 135 (Y): -3.641 ----- 1.066 -1.098 1.688 -0.608 RESID 136 (K): -3.019 ----- -1.235 0.248 -1.663 0.404 RESID 137 (L): 3.733 ----- -0.841 0.049 3.830 0.294 RESID 138 (N): 5.766 ----- -0.319 0.145 -4.780 0.606 RESID 139 (Q): -2.250 ----- ----- -1.591 -2.950 0.264 RESID 140 (Y): 0.228 ----- ----- -0.906 -0.706 0.216 RESID 141 (G): -2.444 ----- ----- -0.562 ----- -0.552 RESID 142 (L): 3.139 ----- -2.408 -0.601 0.891 -0.858 RESID 143 (F): 5.088 ----- -1.176 -2.643 4.250 0.070 RESID 144 (K): 4.795 ----- -1.621 4.320 3.705 0.389 RESID 145 (N): 2.052 ----- 1.003 3.210 -2.843 -0.009 RESID 146 (Q): 17.338 ----- 1.457 1.555 4.343 0.232 RESID 147 (T): 3.057 ----- -0.180 0.598 0.698 0.230 RESID 148 (L): -0.125 ----- ----- -0.020 -1.071 -0.290 RESID 149 (V): 2.055 ----- ----- 1.161 -3.751 -0.222 RESID 151 (L): 2.602 ----- ----- -2.394 3.135 -0.293 RESID 153 (I): 1.112 ----- 0.587 -0.003 1.281 -0.643 RESID 154 (T): 1.279 ----- 0.577 -0.784 1.054 1.074 RESID 155 (T): -1.594 ----- ----- -0.735 0.285 0.286 RESID 157 (K): -0.015 ----- 0.215 0.110 -0.313 -0.058 RESID 158 (E): 0.649 ----- 0.056 -1.107 0.383 -0.913 RESID 159 (L): -0.458 ----- -1.718 -0.182 -1.659 -0.292 RESID 160 (I): -1.076 ----- -0.733 -0.603 0.066 -0.646 RESID 161 (K): -1.315 ----- 1.947 -0.617 -1.331 -0.685 RESID 162 (E): 2.052 ----- 0.055 -0.529 -1.298 0.486 RESID 163 (L): 1.643 ----- -0.503 -0.254 -0.708 0.319 RESID 164 (G): -0.653 ----- 0.460 -0.733 ----- 0.111 RESID 165 (F): 0.169 ----- ----- -0.913 -1.674 -0.686 RESID 166 (T): 1.423 ----- ----- 1.470 -0.326 0.056 RESID 168 (R): 5.505 ----- ----- -2.382 -0.260 -1.167 RESID 171 (K): -2.404 ----- -0.769 -0.133 0.499 -0.091 RESID 172 (K): 0.165 ----- -0.568 -2.357 -1.444 0.286 RESID 173 (R): 4.612 ----- -2.753 0.658 1.135 -0.655 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 153 Average Difference: -0.085 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 131 Average Difference: -0.039 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 153 Average Difference: 0.257 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 3.247 ppm Count: 144 Average Difference: 1.043 +/- 3.086 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 153 Average Difference: 0.179 +/- 0.569 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 120.653 2.159 RESID 2 (L): C 175.742 175.742 175.885 -0.143 RESID 2 (L): CA 54.134 54.134 53.429 0.705 RESID 2 (L): CB 42.842 42.842 44.804 -1.962 RESID 2 (L): H 8.756 8.756 8.345 0.411 RESID 3 (T): N 113.000 113.000 114.783 -1.783 RESID 3 (T): C 175.938 175.938 175.531 0.407 RESID 3 (T): CA 60.550 60.550 60.162 0.388 RESID 3 (T): CB 70.781 70.781 70.710 0.071 RESID 3 (T): H 8.428 8.428 8.027 0.401 RESID 4 (L): N 122.531 122.531 123.733 -1.202 RESID 4 (L): C 178.463 178.463 178.520 -0.057 RESID 4 (L): CA 58.129 58.129 58.810 -0.681 RESID 4 (L): CB 39.534 39.534 42.025 -2.490 RESID 4 (L): H 7.731 7.731 8.374 -0.643 RESID 5 (I): N 115.505 115.505 117.765 -2.260 RESID 5 (I): C 178.573 178.573 178.047 0.526 RESID 5 (I): CA 63.738 63.738 64.479 -0.741 RESID 5 (I): CB 36.872 36.872 37.313 -0.441 RESID 5 (I): H 7.645 7.645 7.927 -0.282 RESID 6 (Q): N 121.626 121.626 119.346 2.280 RESID 6 (Q): C 179.014 179.014 178.803 0.211 RESID 6 (Q): CA 58.331 58.331 59.091 -0.760 RESID 6 (Q): CB 28.189 28.189 27.633 0.556 RESID 6 (Q): H 7.645 7.645 8.078 -0.433 RESID 7 (G): N 107.684 107.684 106.963 0.721 RESID 7 (G): C 174.749 174.749 176.247 -1.498 RESID 7 (G): CA 46.790 46.790 46.734 0.056 RESID 7 (G): H 8.660 8.660 8.155 0.505 RESID 8 (K): N 120.942 120.942 122.622 -1.680 RESID 8 (K): C 179.455 179.455 178.750 0.705 RESID 8 (K): CA 59.905 59.905 59.300 0.605 RESID 8 (K): CB 31.422 31.422 32.300 -0.878 RESID 8 (K): H 8.518 8.518 7.950 0.568 RESID 9 (K): N 120.710 120.710 119.611 1.099 RESID 9 (K): C 179.823 179.823 179.299 0.524 RESID 9 (K): CA 59.622 59.622 59.121 0.501 RESID 9 (K): CB 31.295 31.295 32.419 -1.124 RESID 9 (K): H 7.731 7.731 8.097 -0.366 RESID 10 (I): N 121.345 121.345 121.064 0.281 RESID 10 (I): C 177.789 177.789 178.283 -0.494 RESID 10 (I): CA 64.465 64.465 65.668 -1.203 RESID 10 (I): CB 36.365 36.365 38.264 -1.899 RESID 10 (I): H 7.711 7.711 8.281 -0.570 RESID 11 (V): N 120.258 120.258 120.123 0.135 RESID 11 (V): C 177.372 177.372 177.728 -0.356 RESID 11 (V): CA 67.451 67.451 67.316 0.135 RESID 11 (V): CB 30.534 30.534 31.613 -1.079 RESID 11 (V): H 7.918 7.918 8.551 -0.633 RESID 12 (N): N 116.971 116.971 117.951 -0.980 RESID 12 (N): C 177.445 177.445 177.428 0.017 RESID 12 (N): CA 56.112 56.112 56.323 -0.211 RESID 12 (N): CB 37.633 37.633 38.492 -0.859 RESID 12 (N): H 7.993 7.993 8.453 -0.460 RESID 13 (H): N 120.258 120.258 119.610 0.648 RESID 13 (H): C 177.862 177.862 178.294 -0.432 RESID 13 (H): CA 59.098 59.098 58.725 0.373 RESID 13 (H): CB 31.232 31.232 30.168 1.064 RESID 13 (H): H 7.741 7.741 8.333 -0.592 RESID 14 (L): N 116.641 116.641 120.363 -3.722 RESID 14 (L): C 179.186 179.186 178.175 1.011 RESID 14 (L): CA 56.757 56.757 58.236 -1.479 RESID 14 (L): CB 41.119 41.119 41.558 -0.439 RESID 14 (L): H 8.221 8.221 8.537 -0.316 RESID 15 (R): N 115.957 115.957 116.031 -0.074 RESID 15 (R): C 176.330 176.330 178.091 -1.761 RESID 15 (R): CA 59.703 59.703 58.699 1.004 RESID 15 (R): CB 29.077 29.077 30.381 -1.304 RESID 15 (R): H 7.968 7.968 8.389 -0.421 RESID 16 (S): N 109.395 109.395 115.545 -6.150 RESID 16 (S): C 176.024 176.024 174.833 1.191 RESID 16 (S): CA 57.282 57.282 59.589 -2.307 RESID 16 (S): CB 63.683 63.683 63.338 0.345 RESID 16 (S): H 6.963 6.963 8.085 -1.122 RESID 17 (R): N 122.775 122.775 121.644 1.131 RESID 17 (R): C 174.590 174.590 173.964 0.626 RESID 17 (R): CA 56.273 56.273 54.904 1.369 RESID 17 (R): CB 31.802 31.802 30.319 1.483 RESID 17 (R): H 7.781 7.781 8.201 -0.420 RESID 18 (L): N 122.421 122.421 125.923 -3.502 RESID 18 (L): C 176.281 176.281 173.984 2.297 RESID 18 (L): CA 54.780 54.780 54.453 0.327 RESID 18 (L): CB 43.211 43.211 46.839 -3.628 RESID 18 (L): H 8.650 8.650 7.752 0.898 RESID 19 (A): N 126.441 126.441 127.084 -0.643 RESID 19 (A): C 173.904 173.904 174.856 -0.952 RESID 19 (A): CA 50.866 50.866 51.496 -0.630 RESID 19 (A): CB 22.865 22.865 22.291 0.574 RESID 19 (A): H 8.609 8.609 8.904 -0.295 RESID 20 (F): N 114.600 114.600 119.055 -4.455 RESID 20 (F): C 172.592 172.592 173.960 -1.368 RESID 20 (F): CA 55.789 55.789 54.858 0.931 RESID 20 (F): CB 41.689 41.689 42.542 -0.853 RESID 20 (F): H 8.801 8.801 9.080 -0.279 RESID 21 (E): N 122.873 122.873 123.528 -0.655 RESID 21 (E): C 174.872 174.872 175.250 -0.378 RESID 21 (E): CA 55.062 55.062 54.965 0.097 RESID 21 (E): CB 30.725 30.725 31.209 -0.484 RESID 21 (E): H 7.847 7.847 9.158 -1.311 RESID 22 (Y): N 126.270 126.270 126.477 -0.207 RESID 22 (Y): C 174.872 174.872 174.760 0.112 RESID 22 (Y): CA 55.748 55.748 56.560 -0.812 RESID 22 (Y): CB 40.105 40.105 40.978 -0.873 RESID 22 (Y): H 8.806 8.806 9.134 -0.328 RESID 23 (N): N 128.420 128.420 125.704 2.716 RESID 23 (N): C 175.435 175.435 175.045 0.390 RESID 23 (N): CA 53.005 53.005 53.592 -0.587 RESID 23 (N): CB 36.365 36.365 37.759 -1.394 RESID 23 (N): H 8.943 8.943 9.086 -0.143 RESID 24 (G): N 104.067 104.067 102.007 2.060 RESID 24 (G): C 173.707 173.707 173.833 -0.126 RESID 24 (G): CA 44.934 44.934 44.928 0.005 RESID 24 (G): H 8.534 8.534 8.134 0.400 RESID 25 (Q): N 120.038 120.038 119.790 0.248 RESID 25 (Q): C 173.744 173.744 174.919 -1.175 RESID 25 (Q): CA 53.327 53.327 54.386 -1.058 RESID 25 (Q): CB 30.661 30.661 30.267 0.394 RESID 25 (Q): H 7.595 7.595 7.811 -0.216 RESID 26 (L): N 124.681 124.681 124.954 -0.273 RESID 26 (L): C 175.987 175.987 176.165 -0.178 RESID 26 (L): CA 54.013 54.013 54.511 -0.498 RESID 26 (L): CB 40.865 40.865 42.324 -1.459 RESID 26 (L): H 8.382 8.382 8.588 -0.206 RESID 27 (I): N 130.779 130.779 127.301 3.478 RESID 27 (I): C 175.215 175.215 174.268 0.947 RESID 27 (I): CA 59.259 59.259 59.717 -0.458 RESID 27 (I): CB 35.732 35.732 38.109 -2.377 RESID 27 (I): H 8.882 8.882 8.915 -0.033 RESID 28 (K): N 126.160 126.160 127.355 -1.195 RESID 28 (K): C 176.771 176.771 175.679 1.092 RESID 28 (K): CA 56.838 56.838 54.746 2.092 RESID 28 (K): CB 31.739 31.739 33.352 -1.613 RESID 28 (K): H 8.165 8.165 8.316 -0.151 RESID 29 (I): N 126.380 126.380 121.175 5.205 RESID 29 (I): C 175.877 175.877 173.938 1.939 RESID 29 (I): CA 60.308 60.308 60.393 -0.085 RESID 29 (I): CB 37.063 37.063 39.603 -2.540 RESID 29 (I): H 8.019 8.019 8.729 -0.710 RESID 30 (L): N 129.215 129.215 122.283 6.932 RESID 30 (L): C 178.867 178.867 178.155 0.712 RESID 30 (L): CA 54.619 54.619 53.341 1.278 RESID 30 (L): CB 40.865 40.865 45.585 -4.720 RESID 30 (L): H 8.917 8.917 8.289 0.628 RESID 31 (S): N 117.997 117.997 116.264 1.733 RESID 31 (S): C 177.396 177.396 175.668 1.728 RESID 31 (S): CA 61.236 61.236 61.005 0.231 RESID 31 (S): CB 62.035 62.035 63.262 -1.227 RESID 31 (S): H 8.594 8.594 8.865 -0.271 RESID 32 (K): N 116.189 116.189 119.362 -3.173 RESID 32 (K): C 176.244 176.244 176.896 -0.652 RESID 32 (K): CA 57.403 57.403 57.891 -0.488 RESID 32 (K): CB 30.281 30.281 32.469 -2.188 RESID 32 (K): H 8.029 8.029 8.159 -0.130 RESID 33 (N): N 119.061 119.061 116.364 2.697 RESID 33 (N): C 172.384 172.384 173.681 -1.297 RESID 33 (N): CA 52.157 52.157 53.865 -1.708 RESID 33 (N): CB 38.267 38.267 40.927 -2.660 RESID 33 (N): H 7.902 7.902 7.770 0.132 RESID 34 (I): N 120.038 120.038 119.466 0.572 RESID 34 (I): C 175.607 175.607 174.339 1.268 RESID 34 (I): CA 60.550 60.550 60.242 0.308 RESID 34 (I): CB 38.964 38.964 41.873 -2.909 RESID 34 (I): H 7.443 7.443 7.769 -0.326 RESID 35 (V): N 129.435 129.435 126.191 3.244 RESID 35 (V): C 175.386 175.386 174.524 0.862 RESID 35 (V): CA 60.026 60.026 60.183 -0.157 RESID 35 (V): CB 34.781 34.781 35.577 -0.796 RESID 35 (V): H 9.533 9.533 8.893 0.640 RESID 36 (A): N 130.571 130.571 129.930 0.641 RESID 36 (A): C 177.347 177.347 176.281 1.066 RESID 36 (A): CA 52.399 52.399 51.996 0.403 RESID 36 (A): CB 17.858 17.858 18.756 -0.898 RESID 36 (A): H 8.665 8.665 8.403 0.262 RESID 37 (V): N 115.395 115.395 120.975 -5.580 RESID 37 (V): C 174.455 174.455 176.182 -1.727 RESID 37 (V): CA 59.380 59.380 59.568 -0.188 RESID 37 (V): CB 32.943 32.943 34.661 -1.718 RESID 37 (V): H 8.079 8.079 8.234 -0.155 RESID 38 (G): N 107.672 107.672 108.205 -0.533 RESID 38 (G): C 173.364 173.364 175.594 -2.230 RESID 38 (G): CA 46.185 46.185 46.127 0.058 RESID 38 (G): H 7.579 7.579 8.332 -0.753 RESID 39 (S): N 121.052 121.052 120.130 0.922 RESID 39 (S): C 175.570 175.570 176.194 -0.624 RESID 39 (S): CA 61.801 61.801 61.914 -0.113 RESID 39 (S): CB 62.478 62.478 63.273 -0.795 RESID 39 (S): H 8.953 8.953 8.154 0.799 RESID 40 (L): N 121.553 121.553 122.135 -0.582 RESID 40 (L): C 180.203 180.203 178.285 1.918 RESID 40 (L): CA 58.129 58.129 58.728 -0.599 RESID 40 (L): CB 41.753 41.753 41.764 -0.011 RESID 40 (L): H 8.195 8.195 7.231 0.964 RESID 41 (R): N 121.956 121.956 117.930 4.026 RESID 41 (R): C 177.323 177.323 178.099 -0.776 RESID 41 (R): CA 58.331 58.331 58.083 0.248 RESID 41 (R): CB 28.443 28.443 29.797 -1.354 RESID 41 (R): H 6.873 6.873 8.113 -1.240 RESID 42 (R): N 114.600 114.600 116.660 -2.060 RESID 42 (R): C 172.911 172.911 175.658 -2.747 RESID 42 (R): CA 57.242 57.242 57.056 0.186 RESID 42 (R): CB 29.140 29.140 31.038 -1.899 RESID 42 (R): H 7.438 7.438 8.095 -0.657 RESID 43 (E): N 113.354 113.354 113.739 -0.385 RESID 43 (E): C 175.999 175.999 174.971 1.028 RESID 43 (E): CA 56.556 56.556 57.004 -0.448 RESID 43 (E): CB 25.337 25.337 26.826 -1.489 RESID 43 (E): H 7.564 7.564 7.940 -0.376 RESID 44 (E): N 119.696 119.696 120.289 -0.593 RESID 44 (E): C 175.423 175.423 175.953 -0.530 RESID 44 (E): CA 56.838 56.838 53.957 2.881 RESID 44 (E): CB 28.696 28.696 28.614 0.082 RESID 44 (E): H 7.261 7.261 7.588 -0.327 RESID 45 (K): N 117.435 117.435 121.751 -4.316 RESID 45 (K): C 177.715 177.715 176.973 0.742 RESID 45 (K): CA 59.219 59.219 58.821 0.398 RESID 45 (K): CB 32.119 32.119 32.685 -0.566 RESID 45 (K): H 7.938 7.938 7.731 0.207 RESID 46 (M): N 115.847 115.847 117.485 -1.638 RESID 46 (M): CA 52.520 52.520 53.830 -1.310 RESID 46 (M): CB 33.450 33.450 31.581 1.869 RESID 46 (M): H 7.595 7.595 7.752 -0.157 RESID 47 (L): N 121.627 121.627 125.480 -3.853 RESID 47 (L): CA 53.126 53.126 54.981 -1.855 RESID 47 (L): CB 43.070 43.070 42.916 0.154 RESID 47 (L): H 9.220 9.220 8.881 0.339 RESID 49 (D): N 117.093 117.093 118.469 -1.376 RESID 49 (D): C 173.340 173.340 174.341 -1.001 RESID 49 (D): CA 51.794 51.794 53.274 -1.480 RESID 49 (D): CB 43.006 43.006 44.779 -1.773 RESID 49 (D): H 7.761 7.761 7.612 0.149 RESID 50 (V): N 119.012 119.012 117.492 1.520 RESID 50 (V): C 173.070 173.070 173.595 -0.525 RESID 50 (V): CA 61.842 61.842 59.673 2.169 RESID 50 (V): CB 32.563 32.563 33.314 -0.751 RESID 50 (V): H 8.089 8.089 8.379 -0.290 RESID 51 (D): N 127.064 127.064 126.019 1.045 RESID 51 (D): C 174.565 174.565 175.290 -0.725 RESID 51 (D): CA 52.157 52.157 52.365 -0.208 RESID 51 (D): CB 42.640 42.640 43.734 -1.094 RESID 51 (D): H 8.069 8.069 8.134 -0.065 RESID 52 (L): N 121.627 121.627 119.631 1.996 RESID 52 (L): C 174.063 174.063 174.664 -0.601 RESID 52 (L): CA 52.682 52.682 53.474 -0.791 RESID 52 (L): CB 44.351 44.351 47.168 -2.817 RESID 52 (L): H 8.852 8.852 8.813 0.039 RESID 53 (L): N 123.093 123.093 123.173 -0.080 RESID 53 (L): CA 55.991 55.991 53.922 2.069 RESID 53 (L): CB 42.133 42.133 44.745 -2.612 RESID 53 (L): H 9.362 9.362 9.025 0.337 RESID 54 (I): N 123.777 123.777 127.769 -3.992 RESID 54 (I): CA 55.062 55.062 60.082 -5.020 RESID 54 (I): CB 33.070 33.070 38.337 -5.266 RESID 54 (I): H 8.907 8.907 9.421 -0.514 RESID 58 (E): N 114.710 114.710 117.324 -2.614 RESID 58 (E): CA 54.377 54.377 55.114 -0.737 RESID 58 (E): CB 31.422 31.422 32.483 -1.061 RESID 58 (E): H 6.716 6.716 7.341 -0.625 RESID 61 (L): N 115.957 115.957 120.578 -4.621 RESID 61 (L): C 178.512 178.512 178.253 0.259 RESID 61 (L): CA 54.780 54.780 57.160 -2.380 RESID 61 (L): CB 41.119 41.119 41.602 -0.483 RESID 61 (L): H 7.307 7.307 7.911 -0.604 RESID 62 (L): N 120.038 120.038 119.439 0.599 RESID 62 (L): C 177.874 177.874 178.708 -0.834 RESID 62 (L): CA 58.936 58.936 58.464 0.472 RESID 62 (L): CB 40.739 40.739 41.946 -1.207 RESID 62 (L): H 7.327 7.327 8.147 -0.820 RESID 63 (K): N 114.600 114.600 115.782 -1.182 RESID 63 (K): C 175.460 175.460 177.796 -2.336 RESID 63 (K): CA 57.564 57.564 58.661 -1.097 RESID 63 (K): CB 30.725 30.725 32.442 -1.717 RESID 63 (K): H 7.973 7.973 7.670 0.303 RESID 64 (H): N 115.273 115.273 115.909 -0.636 RESID 64 (H): CA 56.112 56.112 54.887 1.225 RESID 64 (H): CB 32.436 32.436 29.853 2.583 RESID 64 (H): H 7.544 7.544 7.451 0.093 RESID 65 (V): N 118.682 118.682 118.885 -0.203 RESID 65 (V): CA 66.038 66.038 62.605 3.433 RESID 65 (V): CB 30.027 30.027 32.432 -2.405 RESID 65 (V): H 6.787 6.787 7.106 -0.319 RESID 68 (N): N 112.108 112.108 118.010 -5.902 RESID 68 (N): C 174.884 174.884 173.972 0.912 RESID 68 (N): CA 51.027 51.027 52.380 -1.353 RESID 68 (N): CB 40.232 40.232 39.420 0.812 RESID 68 (N): H 7.009 7.009 8.304 -1.295 RESID 69 (I): N 123.325 123.325 123.259 0.066 RESID 69 (I): C 174.394 174.394 175.524 -1.130 RESID 69 (I): CA 60.107 60.107 61.622 -1.515 RESID 69 (I): CB 38.267 38.267 38.636 -0.369 RESID 69 (I): H 7.150 7.150 8.270 -1.120 RESID 70 (R): N 126.722 126.722 128.274 -1.552 RESID 70 (R): C 174.590 174.590 174.092 0.498 RESID 70 (R): CA 53.247 53.247 54.712 -1.465 RESID 70 (R): CB 32.372 32.372 34.968 -2.595 RESID 70 (R): H 8.902 8.902 9.158 -0.256 RESID 71 (I): N 119.978 119.978 120.898 -0.920 RESID 71 (I): C 175.583 175.583 175.759 -0.176 RESID 71 (I): CA 59.824 59.824 59.751 0.073 RESID 71 (I): CB 37.760 37.760 40.246 -2.486 RESID 71 (I): H 7.491 7.491 8.827 -1.336 RESID 72 (K): N 128.530 128.530 124.660 3.870 RESID 72 (K): C 177.703 177.703 176.314 1.389 RESID 72 (K): CA 57.201 57.201 54.749 2.451 RESID 72 (K): CB 31.485 31.485 31.018 0.467 RESID 72 (K): H 8.523 8.523 8.569 -0.046 RESID 73 (G): N 113.806 113.806 110.249 3.557 RESID 73 (G): C 173.781 173.781 172.976 0.805 RESID 73 (G): CA 45.822 45.822 45.220 0.602 RESID 73 (G): H 8.791 8.791 8.374 0.417 RESID 74 (L): N 120.490 120.490 118.385 2.105 RESID 74 (L): C 175.840 175.840 173.550 2.290 RESID 74 (L): CA 53.691 53.691 54.408 -0.717 RESID 74 (L): CB 44.161 44.161 45.177 -1.016 RESID 74 (L): H 7.393 7.393 7.318 0.075 RESID 75 (S): N 120.038 120.038 115.816 4.222 RESID 75 (S): C 173.205 173.205 173.156 0.049 RESID 75 (S): CA 57.887 57.887 57.828 0.059 RESID 75 (S): CB 63.049 63.049 64.809 -1.760 RESID 75 (S): H 8.917 8.917 8.128 0.789 RESID 76 (F): N 119.586 119.586 118.344 1.242 RESID 76 (F): C 173.536 173.536 173.752 -0.216 RESID 76 (F): CA 55.426 55.426 56.025 -0.599 RESID 76 (F): CB 42.006 42.006 42.617 -0.611 RESID 76 (F): H 8.003 8.003 8.307 -0.304 RESID 77 (S): N 114.943 114.943 116.262 -1.319 RESID 77 (S): C 173.438 173.438 172.723 0.715 RESID 77 (S): CA 56.152 56.152 57.048 -0.896 RESID 77 (S): CB 65.204 65.204 65.418 -0.214 RESID 77 (S): H 8.907 8.907 8.856 0.051 RESID 78 (V): N 124.791 124.791 123.758 1.033 RESID 78 (V): CA 62.044 62.044 60.138 1.906 RESID 78 (V): CB 32.182 32.182 34.282 -2.100 RESID 78 (V): H 8.892 8.892 8.450 0.442 RESID 79 (K): N 129.667 129.667 128.907 0.760 RESID 79 (K): CA 56.192 56.192 54.538 1.654 RESID 79 (K): CB 32.372 32.372 34.642 -2.270 RESID 79 (K): H 9.049 9.049 9.051 -0.002 RESID 82 (G): N 117.263 117.263 112.817 4.446 RESID 82 (G): C 171.710 171.710 174.962 -3.252 RESID 82 (G): CA 43.925 43.925 46.466 -2.541 RESID 82 (G): H 8.044 8.044 8.403 -0.359 RESID 83 (E): N 117.203 117.203 122.164 -4.961 RESID 83 (E): C 178.695 178.695 177.978 0.717 RESID 83 (E): CA 58.977 58.977 57.839 1.138 RESID 83 (E): CB 29.837 29.837 29.780 0.057 RESID 83 (E): H 8.296 8.296 8.552 -0.256 RESID 84 (R): N 113.818 113.818 119.114 -5.296 RESID 84 (R): C 175.877 175.877 175.209 0.668 RESID 84 (R): CA 53.731 53.731 55.105 -1.374 RESID 84 (R): CB 31.295 31.295 29.087 2.208 RESID 84 (R): H 8.342 8.342 8.009 0.333 RESID 85 (K): N 119.354 119.354 121.396 -2.042 RESID 85 (K): C 174.516 174.516 174.235 0.281 RESID 85 (K): CA 54.740 54.740 55.458 -0.718 RESID 85 (K): CB 34.844 34.844 35.283 -0.439 RESID 85 (K): H 6.822 6.822 7.603 -0.781 RESID 86 (C): N 125.928 125.928 124.684 1.244 RESID 86 (C): C 171.600 171.600 173.098 -1.498 RESID 86 (C): CA 55.627 55.627 58.099 -2.471 RESID 86 (C): CB 30.344 30.344 30.236 0.108 RESID 86 (C): H 9.084 9.084 9.128 -0.044 RESID 87 (V): N 126.612 126.612 126.333 0.279 RESID 87 (V): C 174.431 174.431 174.574 -0.143 RESID 87 (V): CA 61.317 61.317 62.004 -0.687 RESID 87 (V): CB 33.196 33.196 32.635 0.561 RESID 87 (V): H 8.705 8.705 9.011 -0.306 RESID 88 (L): N 127.748 127.748 123.341 4.407 RESID 88 (L): C 175.227 175.227 174.354 0.873 RESID 88 (L): CA 52.520 52.520 53.087 -0.567 RESID 88 (L): CB 44.605 44.605 46.630 -2.025 RESID 88 (L): H 9.417 9.417 8.582 0.835 RESID 89 (F): N 120.981 120.981 118.413 2.568 RESID 89 (F): C 176.906 176.906 176.081 0.825 RESID 89 (F): CA 55.587 55.587 56.115 -0.528 RESID 89 (F): CB 38.901 38.901 42.020 -3.119 RESID 89 (F): H 8.937 8.937 8.564 0.373 RESID 90 (I): N 119.928 119.928 118.423 1.505 RESID 90 (I): C 173.781 173.781 175.089 -1.308 RESID 90 (I): CA 58.654 58.654 59.896 -1.242 RESID 90 (I): CB 40.612 40.612 39.471 1.141 RESID 90 (I): H 9.230 9.230 9.060 0.170 RESID 91 (E): N 124.339 124.339 124.875 -0.536 RESID 91 (E): C 175.607 175.607 175.181 0.426 RESID 91 (E): CA 54.619 54.619 54.891 -0.272 RESID 91 (E): CB 29.837 29.837 32.800 -2.963 RESID 91 (E): H 8.175 8.175 8.974 -0.799 RESID 92 (W): N 127.516 127.516 124.869 2.647 RESID 92 (W): C 175.203 175.203 176.154 -0.951 RESID 92 (W): CA 56.233 56.233 55.122 1.111 RESID 92 (W): CB 30.661 30.661 29.206 1.455 RESID 92 (W): H 9.306 9.306 8.025 1.281 RESID 93 (E): N 127.834 127.834 123.313 4.521 RESID 93 (E): C 175.668 175.668 176.404 -0.736 RESID 93 (E): CA 56.878 56.878 57.489 -0.611 RESID 93 (E): CB 26.034 26.034 29.397 -3.363 RESID 93 (E): H 8.796 8.796 8.794 0.002 RESID 94 (K): N 108.931 108.931 114.839 -5.908 RESID 94 (K): C 175.423 175.423 175.820 -0.397 RESID 94 (K): CA 57.443 57.443 57.681 -0.237 RESID 94 (K): CB 28.633 28.633 31.762 -3.129 RESID 94 (K): H 8.498 8.498 8.543 -0.045 RESID 95 (K): N 121.737 121.737 119.239 2.498 RESID 95 (K): C 174.443 174.443 175.340 -0.897 RESID 95 (K): CA 54.417 54.417 56.010 -1.593 RESID 95 (K): CB 34.464 34.464 34.505 -0.041 RESID 95 (K): H 7.761 7.761 7.462 0.299 RESID 96 (T): N 116.067 116.067 115.934 0.133 RESID 96 (T): C 174.296 174.296 173.407 0.889 RESID 96 (T): CA 61.115 61.115 61.048 0.067 RESID 96 (T): CB 69.450 69.450 71.150 -1.700 RESID 96 (T): H 7.761 7.761 8.329 -0.568 RESID 97 (Y): N 124.229 124.229 125.155 -0.926 RESID 97 (Y): C 173.536 173.536 173.714 -0.178 RESID 97 (Y): CA 55.950 55.950 56.535 -0.584 RESID 97 (Y): CB 41.182 41.182 42.746 -1.564 RESID 97 (Y): H 9.018 9.018 9.292 -0.274 RESID 98 (Q): N 123.435 123.435 124.185 -0.750 RESID 98 (Q): C 173.266 173.266 173.633 -0.367 RESID 98 (Q): CA 55.143 55.143 55.639 -0.496 RESID 98 (Q): CB 29.013 29.013 29.322 -0.309 RESID 98 (Q): H 8.781 8.781 8.943 -0.162 RESID 99 (L): N 130.119 130.119 128.566 1.553 RESID 99 (L): C 173.867 173.867 174.152 -0.285 RESID 99 (L): CA 52.520 52.520 53.309 -0.790 RESID 99 (L): CB 44.605 44.605 44.965 -0.360 RESID 99 (L): H 9.104 9.104 8.421 0.683 RESID 100 (D): N 125.182 125.182 127.848 -2.666 RESID 100 (D): C 172.837 172.837 175.080 -2.243 RESID 100 (D): CA 51.754 51.754 53.022 -1.268 RESID 100 (D): CB 39.344 39.344 43.330 -3.986 RESID 100 (D): H 9.089 9.089 8.623 0.466 RESID 101 (L): N 121.174 121.174 123.472 -2.298 RESID 101 (L): C 174.529 174.529 176.104 -1.575 RESID 101 (L): CA 51.915 51.915 53.343 -1.428 RESID 101 (L): CB 43.908 43.908 45.080 -1.172 RESID 101 (L): H 8.458 8.458 9.195 -0.737 RESID 102 (F): N 119.464 119.464 120.167 -0.703 RESID 102 (F): C 176.293 176.293 174.708 1.585 RESID 102 (F): CA 54.054 54.054 56.227 -2.173 RESID 102 (F): CB 41.880 41.880 43.107 -1.227 RESID 102 (F): H 8.281 8.281 9.183 -0.902 RESID 103 (T): N 108.576 108.576 117.630 -9.054 RESID 103 (T): C 174.933 174.933 173.341 1.592 RESID 103 (T): CA 57.726 57.726 60.221 -2.495 RESID 103 (T): CB 71.288 71.288 69.886 1.402 RESID 103 (T): H 7.872 7.872 8.246 -0.374 RESID 104 (A): N 122.885 122.885 128.923 -6.038 RESID 104 (A): C 175.754 175.754 174.816 0.938 RESID 104 (A): CA 50.018 50.018 49.849 0.169 RESID 104 (A): CB 22.485 22.485 22.692 -0.207 RESID 104 (A): H 8.660 8.660 9.353 -0.693 RESID 105 (L): N 120.881 120.881 119.632 1.249 RESID 105 (L): C 179.504 179.504 179.237 0.267 RESID 105 (L): CA 53.247 53.247 54.096 -0.849 RESID 105 (L): CB 41.753 41.753 42.989 -1.236 RESID 105 (L): H 8.226 8.226 8.332 -0.106 RESID 106 (A): N 124.901 124.901 124.499 0.402 RESID 106 (A): C 181.269 181.269 179.071 2.198 RESID 106 (A): CA 56.313 56.313 54.859 1.454 RESID 106 (A): CB 17.224 17.224 18.861 -1.637 RESID 106 (A): H 8.392 8.392 8.613 -0.221 RESID 107 (E): N 116.409 116.409 115.676 0.733 RESID 107 (E): C 177.764 177.764 177.283 0.481 RESID 107 (E): CA 58.533 58.533 57.997 0.536 RESID 107 (E): CB 27.936 27.936 29.357 -1.421 RESID 107 (E): H 9.664 9.664 8.691 0.973 RESID 108 (E): N 116.189 116.189 118.868 -2.679 RESID 108 (E): CA 55.143 55.143 56.664 -1.521 RESID 108 (E): CB 29.837 29.837 29.094 0.743 RESID 108 (E): H 7.589 7.589 7.808 -0.219 RESID 109 (K): N 119.928 119.928 121.154 -1.226 RESID 109 (K): CA 62.851 62.851 61.425 1.427 RESID 109 (K): CB 30.471 30.471 30.810 -0.339 RESID 109 (K): H 7.514 7.514 7.575 -0.061 RESID 111 (Y): N 114.930 114.930 118.876 -3.946 RESID 111 (Y): C 179.504 179.504 177.845 1.659 RESID 111 (Y): CA 59.017 59.017 61.093 -2.075 RESID 111 (Y): CB 35.668 35.668 37.484 -1.816 RESID 111 (Y): H 6.393 6.393 8.416 -2.023 RESID 112 (A): N 124.901 124.901 122.211 2.690 RESID 112 (A): C 179.173 179.173 179.232 -0.059 RESID 112 (A): CA 54.901 54.901 55.538 -0.637 RESID 112 (A): CB 18.112 18.112 18.333 -0.221 RESID 112 (A): H 8.554 8.554 8.487 0.067 RESID 113 (I): N 119.464 119.464 119.309 0.155 RESID 113 (I): C 178.499 178.499 177.965 0.534 RESID 113 (I): CA 66.281 66.281 64.153 2.128 RESID 113 (I): CB 37.316 37.316 37.903 -0.587 RESID 113 (I): H 8.680 8.680 7.624 1.056 RESID 114 (F): N 122.922 122.922 121.449 1.473 RESID 114 (F): C 178.217 178.217 177.722 0.495 RESID 114 (F): CA 61.559 61.559 61.941 -0.382 RESID 114 (F): CB 39.471 39.471 38.743 0.728 RESID 114 (F): H 7.721 7.721 8.521 -0.800 RESID 115 (H): N 118.560 118.560 118.347 0.213 RESID 115 (H): C 177.286 177.286 176.624 0.662 RESID 115 (H): CA 59.380 59.380 59.355 0.025 RESID 115 (H): CB 31.865 31.865 30.307 1.558 RESID 115 (H): H 8.155 8.155 8.377 -0.222 RESID 116 (F): N 111.472 111.472 116.818 -5.346 RESID 116 (F): C 179.026 179.026 177.168 1.858 RESID 116 (F): CA 59.461 59.461 60.188 -0.727 RESID 116 (F): CB 37.189 37.189 38.972 -1.783 RESID 116 (F): H 8.564 8.564 7.872 0.692 RESID 117 (T): N 119.012 119.012 111.066 7.946 RESID 117 (T): C 172.935 172.935 174.895 -1.960 RESID 117 (T): CA 67.088 67.088 64.936 2.152 RESID 117 (T): CB 37.126 37.126 69.382 -32.256 RESID 117 (T): H 7.620 7.620 8.085 -0.465 RESID 118 (G): N 107.917 107.917 109.593 -1.676 RESID 118 (G): CA 44.167 44.167 41.974 2.193 RESID 118 (G): H 6.666 6.666 7.479 -0.813 RESID 121 (S): N 113.354 113.354 118.191 -4.837 RESID 121 (S): C 176.061 176.061 175.971 0.090 RESID 121 (S): CA 61.035 61.035 62.507 -1.472 RESID 121 (S): H 8.322 8.322 8.358 -0.036 RESID 122 (Y): N 124.681 124.681 121.445 3.236 RESID 122 (Y): C 176.293 176.293 177.246 -0.953 RESID 122 (Y): CA 59.057 59.057 60.669 -1.612 RESID 122 (Y): CB 38.711 38.711 38.223 0.488 RESID 122 (Y): H 6.514 6.514 8.118 -1.604 RESID 123 (L): N 117.997 117.997 119.710 -1.713 RESID 123 (L): C 179.774 179.774 179.040 0.734 RESID 123 (L): CA 56.878 56.878 56.822 0.056 RESID 123 (L): CB 39.978 39.978 41.033 -1.056 RESID 123 (L): H 7.428 7.428 7.175 0.253 RESID 124 (I): N 119.012 119.012 120.251 -1.239 RESID 124 (I): C 178.830 178.830 177.821 1.009 RESID 124 (I): CA 65.151 65.151 65.338 -0.187 RESID 124 (I): CB 37.063 37.063 37.350 -0.287 RESID 124 (I): H 8.453 8.453 8.442 0.011 RESID 125 (R): N 121.174 121.174 120.009 1.165 RESID 125 (R): C 179.762 179.762 178.698 1.064 RESID 125 (R): CA 59.057 59.057 58.972 0.085 RESID 125 (R): CB 28.950 28.950 29.418 -0.467 RESID 125 (R): H 7.004 7.004 8.108 -1.105 RESID 126 (I): N 122.299 122.299 120.779 1.520 RESID 126 (I): C 178.352 178.352 177.193 1.159 RESID 126 (I): CA 62.205 62.205 64.752 -2.547 RESID 126 (I): CB 35.415 35.415 37.348 -1.933 RESID 126 (I): H 7.579 7.579 7.853 -0.274 RESID 127 (R): N 119.354 119.354 121.039 -1.685 RESID 127 (R): C 179.786 179.786 178.622 1.164 RESID 127 (R): CA 59.986 59.986 59.475 0.511 RESID 127 (R): CB 29.330 29.330 30.099 -0.769 RESID 127 (R): H 8.715 8.715 8.029 0.686 RESID 128 (A): N 122.873 122.873 120.260 2.613 RESID 128 (A): C 180.325 180.325 179.394 0.931 RESID 128 (A): CA 54.740 54.740 54.587 0.153 RESID 128 (A): CB 17.161 17.161 18.298 -1.137 RESID 128 (A): H 7.978 7.978 8.300 -0.322 RESID 129 (A): N 121.846 121.846 121.755 0.091 RESID 129 (A): C 181.539 181.539 179.852 1.687 RESID 129 (A): CA 54.498 54.498 54.693 -0.195 RESID 129 (A): CB 17.478 17.478 18.766 -1.288 RESID 129 (A): H 7.519 7.519 7.791 -0.272 RESID 130 (L): N 119.134 119.134 118.620 0.514 RESID 130 (L): C 179.909 179.909 178.928 0.981 RESID 130 (L): CA 56.999 56.999 57.126 -0.127 RESID 130 (L): CB 40.422 40.422 41.705 -1.283 RESID 130 (L): H 8.296 8.296 8.657 -0.361 RESID 131 (K): N 122.299 122.299 120.519 1.780 RESID 131 (K): C 180.289 180.289 179.427 0.862 RESID 131 (K): CA 59.017 59.017 59.832 -0.815 RESID 131 (K): CB 31.232 31.232 32.121 -0.889 RESID 131 (K): H 8.281 8.281 7.998 0.283 RESID 132 (K): N 118.743 118.743 118.463 0.280 RESID 132 (K): C 177.482 177.482 177.867 -0.385 RESID 132 (K): CA 58.492 58.492 58.438 0.054 RESID 132 (K): CB 31.232 31.232 32.102 -0.870 RESID 132 (K): H 7.317 7.317 7.718 -0.401 RESID 133 (K): N 117.093 117.093 117.778 -0.685 RESID 133 (K): C 174.614 174.614 175.811 -1.197 RESID 133 (K): CA 54.780 54.780 55.537 -0.757 RESID 133 (K): CB 32.182 32.182 33.002 -0.820 RESID 133 (K): H 7.327 7.327 7.743 -0.416 RESID 134 (N): N 113.012 113.012 115.983 -2.971 RESID 134 (N): C 173.965 173.965 173.331 0.634 RESID 134 (N): CA 54.296 54.296 54.505 -0.209 RESID 134 (N): CB 36.175 36.175 37.597 -1.423 RESID 134 (N): H 7.938 7.938 8.117 -0.179 RESID 135 (Y): N 115.725 115.725 119.528 -3.803 RESID 135 (Y): C 176.342 176.342 175.243 1.099 RESID 135 (Y): CA 55.668 55.668 57.204 -1.536 RESID 135 (Y): CB 41.563 41.563 39.588 1.975 RESID 135 (Y): H 7.741 7.741 8.349 -0.608 RESID 136 (K): N 122.641 122.641 125.723 -3.082 RESID 136 (K): C 173.475 173.475 174.658 -1.183 RESID 136 (K): CA 54.901 54.901 54.619 0.282 RESID 136 (K): CB 34.718 34.718 36.363 -1.645 RESID 136 (K): H 9.296 9.296 8.820 0.476 RESID 137 (L): N 127.284 127.284 123.866 3.418 RESID 137 (L): C 175.423 175.423 176.444 -1.021 RESID 137 (L): CA 53.126 53.126 53.247 -0.121 RESID 137 (L): CB 45.746 45.746 41.777 3.969 RESID 137 (L): H 8.776 8.776 8.512 0.264 RESID 138 (N): N 125.818 125.818 119.498 6.320 RESID 138 (N): C 174.933 174.933 175.119 -0.186 RESID 138 (N): CA 52.117 52.117 52.281 -0.164 RESID 138 (N): CB 37.506 37.506 42.335 -4.829 RESID 138 (N): H 8.811 8.811 8.271 0.540 RESID 139 (Q): N 116.861 116.861 118.622 -1.761 RESID 139 (Q): CA 56.838 56.838 58.433 -1.595 RESID 139 (Q): CB 25.717 25.717 28.615 -2.898 RESID 139 (Q): H 9.220 9.220 8.937 0.283 RESID 140 (Y): N 120.600 120.600 120.741 -0.141 RESID 140 (Y): CA 56.757 56.757 57.943 -1.185 RESID 140 (Y): CB 37.570 37.570 38.101 -0.531 RESID 140 (Y): H 8.549 8.549 7.778 0.771 RESID 141 (G): N 105.986 105.986 108.534 -2.548 RESID 141 (G): CA 43.844 43.844 44.400 -0.556 RESID 141 (G): H 7.186 7.186 7.799 -0.613 RESID 142 (L): N 120.038 120.038 116.677 3.361 RESID 142 (L): C 173.340 173.340 176.033 -2.693 RESID 142 (L): CA 52.520 52.520 53.342 -0.822 RESID 142 (L): CB 44.351 44.351 43.237 1.114 RESID 142 (L): H 7.539 7.539 8.270 -0.731 RESID 143 (F): N 124.229 124.229 120.058 4.171 RESID 143 (F): C 173.977 173.977 175.377 -1.400 RESID 143 (F): CA 52.641 52.641 55.217 -2.576 RESID 143 (F): CB 44.668 44.668 40.443 4.225 RESID 143 (F): H 9.084 9.084 9.025 0.059 RESID 144 (K): N 127.858 127.858 123.235 4.623 RESID 144 (K): C 175.092 175.092 176.963 -1.871 RESID 144 (K): CA 58.856 58.856 54.311 4.545 RESID 144 (K): CB 38.584 38.584 35.061 3.523 RESID 144 (K): H 9.281 9.281 8.914 0.367 RESID 145 (N): N 128.188 128.188 125.910 2.278 RESID 145 (N): C 175.779 175.779 175.305 0.474 RESID 145 (N): CA 57.726 57.726 54.576 3.150 RESID 145 (N): CB 34.654 34.654 37.612 -2.958 RESID 145 (N): H 9.205 9.205 9.514 -0.308 RESID 146 (Q): N 129.655 129.655 112.406 17.249 RESID 146 (Q): C 175.399 175.399 174.457 0.942 RESID 146 (Q): CA 58.815 58.815 57.316 1.499 RESID 146 (Q): CB 32.626 32.626 28.127 4.499 RESID 146 (Q): H 8.983 8.983 8.730 0.253 RESID 147 (T): N 117.936 117.936 115.850 2.086 RESID 147 (T): C 173.254 173.254 173.337 -0.083 RESID 147 (T): CA 61.721 61.721 62.271 -0.550 RESID 147 (T): CB 70.274 70.274 69.627 0.647 RESID 147 (T): H 8.029 8.029 7.834 0.195 RESID 148 (L): N 130.681 130.681 131.031 -0.350 RESID 148 (L): CA 55.466 55.466 55.309 0.157 RESID 148 (L): CB 41.689 41.689 42.891 -1.202 RESID 148 (L): H 8.635 8.635 8.898 -0.263 RESID 149 (V): N 130.803 130.803 128.904 1.899 RESID 149 (V): CA 59.178 59.178 57.971 1.208 RESID 149 (V): CB 31.675 31.675 35.300 -3.625 RESID 149 (V): H 8.968 8.968 9.198 -0.230 RESID 151 (L): N 124.290 124.290 120.666 3.624 RESID 151 (L): CA 54.013 54.013 56.264 -2.251 RESID 151 (L): CB 44.098 44.098 41.004 3.094 RESID 151 (L): H 7.872 7.872 8.099 -0.227 RESID 153 (I): N 114.943 114.943 114.008 0.935 RESID 153 (I): C 175.877 175.877 174.582 1.295 RESID 153 (I): CA 58.694 58.694 58.521 0.173 RESID 153 (I): CB 41.689 41.689 40.275 1.414 RESID 153 (I): H 7.125 7.125 7.675 -0.550 RESID 154 (T): N 111.766 111.766 113.491 -1.725 RESID 154 (T): C 174.945 174.945 174.149 0.796 RESID 154 (T): CA 62.124 62.124 62.959 -0.835 RESID 154 (T): CB 70.718 70.718 69.666 1.052 RESID 154 (T): H 9.286 9.286 8.376 0.910 RESID 155 (T): N 111.766 111.766 111.875 -0.109 RESID 155 (T): CA 58.936 58.936 60.155 -1.219 RESID 155 (T): CB 72.683 72.683 71.283 1.400 RESID 155 (T): H 7.645 7.645 7.255 0.390 RESID 157 (K): N 119.464 119.464 119.701 -0.237 RESID 157 (K): C 178.781 178.781 178.107 0.674 RESID 157 (K): CA 60.026 60.026 60.282 -0.256 RESID 157 (K): CB 31.422 31.422 31.765 -0.343 RESID 157 (K): H 8.175 8.175 8.504 -0.329 RESID 158 (E): N 118.340 118.340 117.275 1.065 RESID 158 (E): C 178.867 178.867 178.941 -0.074 RESID 158 (E): CA 58.492 58.492 59.011 -0.519 RESID 158 (E): CB 29.330 29.330 28.928 0.402 RESID 158 (E): H 7.519 7.519 8.428 -0.909 RESID 159 (L): N 120.710 120.710 120.713 -0.003 RESID 159 (L): C 176.526 176.526 178.537 -2.011 RESID 159 (L): CA 58.170 58.170 58.315 -0.145 RESID 159 (L): CB 39.915 39.915 41.406 -1.491 RESID 159 (L): H 7.524 7.524 7.968 -0.444 RESID 160 (I): N 118.217 118.217 119.050 -0.833 RESID 160 (I): C 177.213 177.213 178.113 -0.900 RESID 160 (I): CA 65.030 65.030 65.322 -0.292 RESID 160 (I): CB 37.506 37.506 37.177 0.329 RESID 160 (I): H 7.741 7.741 8.267 -0.526 RESID 161 (K): N 118.450 118.450 120.281 -1.831 RESID 161 (K): C 180.999 180.999 179.829 1.170 RESID 161 (K): CA 58.815 58.815 59.631 -0.816 RESID 161 (K): CB 30.978 30.978 32.146 -1.168 RESID 161 (K): H 7.382 7.382 8.018 -0.636 RESID 162 (E): N 121.846 121.846 121.137 0.709 RESID 162 (E): C 178.818 178.818 178.460 0.358 RESID 162 (E): CA 58.049 58.049 58.730 -0.681 RESID 162 (E): CB 27.936 27.936 29.182 -1.246 RESID 162 (E): H 8.210 8.210 7.909 0.301 RESID 163 (L): N 116.751 116.751 114.891 1.860 RESID 163 (L): C 176.784 176.784 177.203 -0.419 RESID 163 (L): CA 55.022 55.022 55.087 -0.065 RESID 163 (L): CB 41.309 41.309 41.874 -0.565 RESID 163 (L): H 7.796 7.796 7.368 0.428 RESID 164 (G): N 104.849 104.849 105.851 -1.002 RESID 164 (G): C 174.492 174.492 174.249 0.243 RESID 164 (G): CA 44.732 44.732 45.647 -0.915 RESID 164 (G): H 7.589 7.589 7.661 -0.072 RESID 165 (F): N 118.902 118.902 120.049 -1.147 RESID 165 (F): CA 55.668 55.668 56.579 -0.911 RESID 165 (F): CB 40.485 40.485 41.796 -1.311 RESID 165 (F): H 7.251 7.251 7.827 -0.576 RESID 166 (T): N 117.093 117.093 117.364 -0.271 RESID 166 (T): CA 62.245 62.245 61.962 0.283 RESID 166 (T): CB 69.323 69.323 68.654 0.669 RESID 166 (T): H 8.407 8.407 8.488 -0.081 RESID 168 (R): N 127.431 127.431 121.252 6.179 RESID 168 (R): CA 52.238 52.238 54.698 -2.460 RESID 168 (R): CB 31.992 31.992 33.089 -1.097 RESID 168 (R): H 7.160 7.160 8.596 -1.436 RESID 171 (K): N 113.574 113.574 120.054 -6.480 RESID 171 (K): C 176.416 176.416 178.389 -1.973 RESID 171 (K): CA 57.605 57.605 58.737 -1.132 RESID 171 (K): CB 31.929 31.929 31.520 0.409 RESID 171 (K): H 8.210 8.210 8.548 -0.338 RESID 172 (K): N 117.313 117.313 117.858 -0.545 RESID 172 (K): C 175.717 175.717 176.492 -0.775 RESID 172 (K): CA 54.175 54.175 57.861 -3.687 RESID 172 (K): CB 31.612 31.612 32.519 -0.907 RESID 172 (K): H 7.761 7.761 7.393 0.368 RESID 173 (R): N 122.056 122.056 118.898 3.158 RESID 173 (R): C 172.850 172.850 174.788 -1.938 RESID 173 (R): CA 56.878 56.878 56.697 0.180 RESID 173 (R): CB 28.506 28.506 28.713 -0.207 RESID 173 (R): H 6.885 6.885 7.622 -0.737 N HA C CA CB H RESID 3 (T): -1.783 ----- 0.407 0.388 0.071 0.401 RESID 4 (L): -1.202 ----- -0.057 -0.681 -2.490 -0.643 RESID 5 (I): -2.260 ----- 0.526 -0.741 -0.441 -0.282 RESID 6 (Q): 2.280 ----- 0.211 -0.760 0.556 -0.433 RESID 7 (G): 0.721 ----- -1.498 0.056 ----- 0.505 RESID 8 (K): -1.680 ----- 0.705 0.605 -0.878 0.568 RESID 9 (K): 1.099 ----- 0.524 0.501 -1.124 -0.366 RESID 10 (I): 0.281 ----- -0.494 -1.203 -1.899 -0.570 RESID 11 (V): 0.135 ----- -0.356 0.135 -1.079 -0.633 RESID 12 (N): -0.980 ----- 0.017 -0.211 -0.859 -0.460 RESID 13 (H): 0.648 ----- -0.432 0.373 1.064 -0.592 RESID 14 (L): -3.722 ----- 1.011 -1.479 -0.439 -0.316 RESID 15 (R): -0.074 ----- -1.761 1.004 -1.304 -0.421 RESID 16 (S): -6.150 ----- 1.191 -2.307 0.345 -1.122 RESID 17 (R): 1.131 ----- 0.626 1.369 1.483 -0.420 RESID 18 (L): -3.502 ----- 2.297 0.327 -3.628 0.898 RESID 19 (A): -0.643 ----- -0.952 -0.630 0.574 -0.295 RESID 20 (F): -4.455 ----- -1.368 0.931 -0.853 -0.279 RESID 21 (E): -0.655 ----- -0.378 0.097 -0.484 -1.311 RESID 22 (Y): -0.207 ----- 0.112 -0.812 -0.873 -0.328 RESID 23 (N): 2.716 ----- 0.390 -0.587 -1.394 -0.143 RESID 24 (G): 2.060 ----- -0.126 0.005 ----- 0.400 RESID 25 (Q): 0.248 ----- -1.175 -1.058 0.394 -0.216 RESID 26 (L): -0.273 ----- -0.178 -0.498 -1.459 -0.206 RESID 27 (I): 3.478 ----- 0.947 -0.458 -2.377 -0.033 RESID 28 (K): -1.195 ----- 1.092 2.092 -1.613 -0.151 RESID 29 (I): 5.205 ----- 1.939 -0.085 -2.540 -0.710 RESID 30 (L): 6.932 ----- 0.712 1.278 -4.720 0.628 RESID 31 (S): 1.733 ----- 1.728 0.231 -1.227 -0.271 RESID 32 (K): -3.173 ----- -0.652 -0.488 -2.188 -0.130 RESID 33 (N): 2.697 ----- -1.297 -1.708 -2.660 0.132 RESID 34 (I): 0.572 ----- 1.268 0.308 -2.909 -0.326 RESID 35 (V): 3.244 ----- 0.862 -0.157 -0.796 0.640 RESID 36 (A): 0.641 ----- 1.066 0.403 -0.898 0.262 RESID 37 (V): -5.580 ----- -1.727 -0.188 -1.718 -0.155 RESID 38 (G): -0.533 ----- -2.230 0.058 ----- -0.753 RESID 39 (S): 0.922 ----- -0.624 -0.113 -0.795 0.799 RESID 40 (L): -0.582 ----- 1.918 -0.599 -0.011 0.964 RESID 41 (R): 4.026 ----- -0.776 0.248 -1.354 -1.240 RESID 42 (R): -2.060 ----- -2.747 0.186 -1.899 -0.657 RESID 43 (E): -0.385 ----- 1.028 -0.448 -1.489 -0.376 RESID 44 (E): -0.593 ----- -0.530 2.881 0.082 -0.327 RESID 45 (K): -4.316 ----- 0.742 0.398 -0.566 0.207 RESID 46 (M): -1.638 ----- ----- -1.310 1.869 -0.157 RESID 47 (L): -3.853 ----- ----- -1.855 0.154 0.339 RESID 49 (D): -1.376 ----- -1.001 -1.480 -1.773 0.149 RESID 50 (V): 1.520 ----- -0.525 2.169 -0.751 -0.290 RESID 51 (D): 1.045 ----- -0.725 -0.208 -1.094 -0.065 RESID 52 (L): 1.996 ----- -0.601 -0.791 -2.817 0.039 RESID 53 (L): -0.080 ----- ----- 2.069 -2.612 0.337 RESID 54 (I): -3.992 ----- ----- -5.020 -5.266 -0.514 RESID 58 (E): -2.614 ----- ----- -0.737 -1.061 -0.625 RESID 61 (L): -4.621 ----- 0.259 -2.380 -0.483 -0.604 RESID 62 (L): 0.599 ----- -0.834 0.472 -1.207 -0.820 RESID 63 (K): -1.182 ----- -2.336 -1.097 -1.717 0.303 RESID 64 (H): -0.636 ----- ----- 1.225 2.583 0.093 RESID 65 (V): -0.203 ----- ----- 3.433 -2.405 -0.319 RESID 68 (N): -5.902 ----- 0.912 -1.353 0.812 -1.295 RESID 69 (I): 0.066 ----- -1.130 -1.515 -0.369 -1.120 RESID 70 (R): -1.552 ----- 0.498 -1.465 -2.595 -0.256 RESID 71 (I): -0.920 ----- -0.176 0.073 -2.486 -1.336 RESID 72 (K): 3.870 ----- 1.389 2.451 0.467 -0.046 RESID 73 (G): 3.557 ----- 0.805 0.602 ----- 0.417 RESID 74 (L): 2.105 ----- 2.290 -0.717 -1.016 0.075 RESID 75 (S): 4.222 ----- 0.049 0.059 -1.760 0.789 RESID 76 (F): 1.242 ----- -0.216 -0.599 -0.611 -0.304 RESID 77 (S): -1.319 ----- 0.715 -0.896 -0.214 0.051 RESID 78 (V): 1.033 ----- ----- 1.906 -2.100 0.442 RESID 79 (K): 0.760 ----- ----- 1.654 -2.270 -0.002 RESID 82 (G): 4.446 ----- -3.252 -2.541 ----- -0.359 RESID 83 (E): -4.961 ----- 0.717 1.138 0.057 -0.256 RESID 84 (R): -5.296 ----- 0.668 -1.374 2.208 0.333 RESID 85 (K): -2.042 ----- 0.281 -0.718 -0.439 -0.781 RESID 86 (C): 1.244 ----- -1.498 -2.471 0.108 -0.044 RESID 87 (V): 0.279 ----- -0.143 -0.687 0.561 -0.306 RESID 88 (L): 4.407 ----- 0.873 -0.567 -2.025 0.835 RESID 89 (F): 2.568 ----- 0.825 -0.528 -3.119 0.373 RESID 90 (I): 1.505 ----- -1.308 -1.242 1.141 0.170 RESID 91 (E): -0.536 ----- 0.426 -0.272 -2.963 -0.799 RESID 92 (W): 2.647 ----- -0.951 1.111 1.455 1.281 RESID 93 (E): 4.521 ----- -0.736 -0.611 -3.363 0.002 RESID 94 (K): -5.908 ----- -0.397 -0.237 -3.129 -0.045 RESID 95 (K): 2.498 ----- -0.897 -1.593 -0.041 0.299 RESID 96 (T): 0.133 ----- 0.889 0.067 -1.700 -0.568 RESID 97 (Y): -0.926 ----- -0.178 -0.584 -1.564 -0.274 RESID 98 (Q): -0.750 ----- -0.367 -0.496 -0.309 -0.162 RESID 99 (L): 1.553 ----- -0.285 -0.790 -0.360 0.683 RESID 100 (D): -2.666 ----- -2.243 -1.268 -3.986 0.466 RESID 101 (L): -2.298 ----- -1.575 -1.428 -1.172 -0.737 RESID 102 (F): -0.703 ----- 1.585 -2.173 -1.227 -0.902 RESID 103 (T): -9.054 ----- 1.592 -2.495 1.402 -0.374 RESID 104 (A): -6.038 ----- 0.938 0.169 -0.207 -0.693 RESID 105 (L): 1.249 ----- 0.267 -0.849 -1.236 -0.106 RESID 106 (A): 0.402 ----- 2.198 1.454 -1.637 -0.221 RESID 107 (E): 0.733 ----- 0.481 0.536 -1.421 0.973 RESID 108 (E): -2.679 ----- ----- -1.521 0.743 -0.219 RESID 109 (K): -1.226 ----- ----- 1.427 -0.339 -0.061 RESID 111 (Y): -3.946 ----- 1.659 -2.075 -1.816 -2.023 RESID 112 (A): 2.690 ----- -0.059 -0.637 -0.221 0.067 RESID 113 (I): 0.155 ----- 0.534 2.128 -0.587 1.056 RESID 114 (F): 1.473 ----- 0.495 -0.382 0.728 -0.800 RESID 115 (H): 0.213 ----- 0.662 0.025 1.558 -0.222 RESID 116 (F): -5.346 ----- 1.858 -0.727 -1.783 0.692 RESID 117 (T): 7.946 ----- -1.960 2.152 -32.256 -0.465 RESID 118 (G): -1.676 ----- ----- 2.193 ----- -0.813 RESID 121 (S): -4.837 ----- 0.090 -1.472 ----- -0.036 RESID 122 (Y): 3.236 ----- -0.953 -1.612 0.488 -1.604 RESID 123 (L): -1.713 ----- 0.734 0.056 -1.056 0.253 RESID 124 (I): -1.239 ----- 1.009 -0.187 -0.287 0.011 RESID 125 (R): 1.165 ----- 1.064 0.085 -0.467 -1.105 RESID 126 (I): 1.520 ----- 1.159 -2.547 -1.933 -0.274 RESID 127 (R): -1.685 ----- 1.164 0.511 -0.769 0.686 RESID 128 (A): 2.613 ----- 0.931 0.153 -1.137 -0.322 RESID 129 (A): 0.091 ----- 1.687 -0.195 -1.288 -0.272 RESID 130 (L): 0.514 ----- 0.981 -0.127 -1.283 -0.361 RESID 131 (K): 1.780 ----- 0.862 -0.815 -0.889 0.283 RESID 132 (K): 0.280 ----- -0.385 0.054 -0.870 -0.401 RESID 133 (K): -0.685 ----- -1.197 -0.757 -0.820 -0.416 RESID 134 (N): -2.971 ----- 0.634 -0.209 -1.423 -0.179 RESID 135 (Y): -3.803 ----- 1.099 -1.536 1.975 -0.608 RESID 136 (K): -3.082 ----- -1.183 0.282 -1.645 0.476 RESID 137 (L): 3.418 ----- -1.021 -0.121 3.969 0.264 RESID 138 (N): 6.320 ----- -0.186 -0.164 -4.829 0.540 RESID 139 (Q): -1.761 ----- ----- -1.595 -2.898 0.283 RESID 140 (Y): -0.141 ----- ----- -1.185 -0.531 0.771 RESID 141 (G): -2.548 ----- ----- -0.556 ----- -0.613 RESID 142 (L): 3.361 ----- -2.693 -0.822 1.114 -0.731 RESID 143 (F): 4.171 ----- -1.400 -2.576 4.225 0.059 RESID 144 (K): 4.623 ----- -1.871 4.545 3.523 0.367 RESID 145 (N): 2.278 ----- 0.474 3.150 -2.958 -0.308 RESID 146 (Q): 17.249 ----- 0.942 1.499 4.499 0.253 RESID 147 (T): 2.086 ----- -0.083 -0.550 0.647 0.195 RESID 148 (L): -0.350 ----- ----- 0.157 -1.202 -0.263 RESID 149 (V): 1.899 ----- ----- 1.208 -3.625 -0.230 RESID 151 (L): 3.624 ----- ----- -2.251 3.094 -0.227 RESID 153 (I): 0.935 ----- 1.295 0.173 1.414 -0.550 RESID 154 (T): -1.725 ----- 0.796 -0.835 1.052 0.910 RESID 155 (T): -0.109 ----- ----- -1.219 1.400 0.390 RESID 157 (K): -0.237 ----- 0.674 -0.256 -0.343 -0.329 RESID 158 (E): 1.065 ----- -0.074 -0.519 0.402 -0.909 RESID 159 (L): -0.003 ----- -2.011 -0.145 -1.491 -0.444 RESID 160 (I): -0.833 ----- -0.900 -0.292 0.329 -0.526 RESID 161 (K): -1.831 ----- 1.170 -0.816 -1.168 -0.636 RESID 162 (E): 0.709 ----- 0.358 -0.681 -1.246 0.301 RESID 163 (L): 1.860 ----- -0.419 -0.065 -0.565 0.428 RESID 164 (G): -1.002 ----- 0.243 -0.915 ----- -0.072 RESID 165 (F): -1.147 ----- ----- -0.911 -1.311 -0.576 RESID 166 (T): -0.271 ----- ----- 0.283 0.669 -0.081 RESID 168 (R): 6.179 ----- ----- -2.460 -1.097 -1.436 RESID 171 (K): -6.480 ----- -1.973 -1.132 0.409 -0.338 RESID 172 (K): -0.545 ----- -0.775 -3.687 -0.907 0.368 RESID 173 (R): 3.158 ----- -1.938 0.180 -0.207 -0.737 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 153 Average Difference: -0.058 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 131 Average Difference: -0.005 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 153 Average Difference: 0.279 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 3.246 ppm Count: 144 Average Difference: 0.980 +/- 3.106 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 153 Average Difference: 0.156 +/- 0.566 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 123.201 -0.389 RESID 2 (L): C 175.742 175.742 177.037 -1.295 RESID 2 (L): CA 54.134 54.134 54.045 0.089 RESID 2 (L): CB 42.842 42.842 43.591 -0.749 RESID 2 (L): H 8.756 8.756 7.970 0.786 RESID 3 (T): N 113.000 113.000 112.564 0.436 RESID 3 (T): C 175.938 175.938 175.388 0.550 RESID 3 (T): CA 60.550 60.550 60.441 0.110 RESID 3 (T): CB 70.781 70.781 70.589 0.192 RESID 3 (T): H 8.428 8.428 7.893 0.535 RESID 4 (L): N 122.531 122.531 123.141 -0.610 RESID 4 (L): C 178.463 178.463 178.284 0.179 RESID 4 (L): CA 58.129 58.129 58.688 -0.559 RESID 4 (L): CB 39.534 39.534 42.050 -2.516 RESID 4 (L): H 7.731 7.731 7.898 -0.167 RESID 5 (I): N 115.505 115.505 116.747 -1.242 RESID 5 (I): C 178.573 178.573 177.941 0.632 RESID 5 (I): CA 63.738 63.738 64.664 -0.926 RESID 5 (I): CB 36.872 36.872 37.309 -0.437 RESID 5 (I): H 7.645 7.645 7.970 -0.325 RESID 6 (Q): N 121.626 121.626 119.449 2.177 RESID 6 (Q): C 179.014 179.014 178.713 0.301 RESID 6 (Q): CA 58.331 58.331 59.112 -0.781 RESID 6 (Q): CB 28.189 28.189 27.672 0.517 RESID 6 (Q): H 7.645 7.645 7.828 -0.183 RESID 7 (G): N 107.684 107.684 107.026 0.658 RESID 7 (G): C 174.749 174.749 176.228 -1.479 RESID 7 (G): CA 46.790 46.790 47.007 -0.217 RESID 7 (G): H 8.660 8.660 8.055 0.605 RESID 8 (K): N 120.942 120.942 122.255 -1.313 RESID 8 (K): C 179.455 179.455 178.891 0.564 RESID 8 (K): CA 59.905 59.905 58.922 0.983 RESID 8 (K): CB 31.422 31.422 31.925 -0.503 RESID 8 (K): H 8.518 8.518 7.542 0.976 RESID 9 (K): N 120.710 120.710 119.962 0.748 RESID 9 (K): C 179.823 179.823 179.263 0.560 RESID 9 (K): CA 59.622 59.622 60.020 -0.398 RESID 9 (K): CB 31.295 31.295 32.441 -1.146 RESID 9 (K): H 7.731 7.731 8.291 -0.560 RESID 10 (I): N 121.345 121.345 120.951 0.394 RESID 10 (I): C 177.789 177.789 178.138 -0.349 RESID 10 (I): CA 64.465 64.465 65.645 -1.180 RESID 10 (I): CB 36.365 36.365 38.115 -1.750 RESID 10 (I): H 7.711 7.711 8.380 -0.669 RESID 11 (V): N 120.258 120.258 120.219 0.039 RESID 11 (V): C 177.372 177.372 178.065 -0.693 RESID 11 (V): CA 67.451 67.451 67.002 0.449 RESID 11 (V): CB 30.534 30.534 31.075 -0.541 RESID 11 (V): H 7.918 7.918 8.429 -0.511 RESID 12 (N): N 116.971 116.971 118.392 -1.421 RESID 12 (N): C 177.445 177.445 177.962 -0.517 RESID 12 (N): CA 56.112 56.112 56.276 -0.164 RESID 12 (N): CB 37.633 37.633 38.389 -0.756 RESID 12 (N): H 7.993 7.993 8.676 -0.683 RESID 13 (H): N 120.258 120.258 119.809 0.449 RESID 13 (H): C 177.862 177.862 177.899 -0.037 RESID 13 (H): CA 59.098 59.098 59.786 -0.688 RESID 13 (H): CB 31.232 31.232 30.360 0.872 RESID 13 (H): H 7.741 7.741 8.295 -0.554 RESID 14 (L): N 116.641 116.641 119.568 -2.927 RESID 14 (L): C 179.186 179.186 178.402 0.784 RESID 14 (L): CA 56.757 56.757 58.305 -1.548 RESID 14 (L): CB 41.119 41.119 41.458 -0.339 RESID 14 (L): H 8.221 8.221 8.579 -0.358 RESID 15 (R): N 115.957 115.957 114.519 1.438 RESID 15 (R): C 176.330 176.330 178.144 -1.814 RESID 15 (R): CA 59.703 59.703 58.473 1.230 RESID 15 (R): CB 29.077 29.077 30.441 -1.364 RESID 15 (R): H 7.968 7.968 8.376 -0.408 RESID 16 (S): N 109.395 109.395 115.853 -6.458 RESID 16 (S): C 176.024 176.024 175.095 0.929 RESID 16 (S): CA 57.282 57.282 60.280 -2.998 RESID 16 (S): CB 63.683 63.683 63.796 -0.113 RESID 16 (S): H 6.963 6.963 7.459 -0.496 RESID 17 (R): N 122.775 122.775 121.850 0.925 RESID 17 (R): C 174.590 174.590 174.028 0.562 RESID 17 (R): CA 56.273 56.273 54.961 1.312 RESID 17 (R): CB 31.802 31.802 30.557 1.245 RESID 17 (R): H 7.781 7.781 8.322 -0.541 RESID 18 (L): N 122.421 122.421 125.894 -3.473 RESID 18 (L): C 176.281 176.281 174.045 2.236 RESID 18 (L): CA 54.780 54.780 54.474 0.306 RESID 18 (L): CB 43.211 43.211 46.918 -3.707 RESID 18 (L): H 8.650 8.650 7.813 0.837 RESID 19 (A): N 126.441 126.441 126.917 -0.476 RESID 19 (A): C 173.904 173.904 174.884 -0.980 RESID 19 (A): CA 50.866 50.866 51.541 -0.674 RESID 19 (A): CB 22.865 22.865 22.268 0.597 RESID 19 (A): H 8.609 8.609 8.917 -0.308 RESID 20 (F): N 114.600 114.600 119.041 -4.441 RESID 20 (F): C 172.592 172.592 173.844 -1.252 RESID 20 (F): CA 55.789 55.789 55.068 0.721 RESID 20 (F): CB 41.689 41.689 42.699 -1.010 RESID 20 (F): H 8.801 8.801 9.116 -0.315 RESID 21 (E): N 122.873 122.873 122.902 -0.029 RESID 21 (E): C 174.872 174.872 175.182 -0.310 RESID 21 (E): CA 55.062 55.062 54.983 0.079 RESID 21 (E): CB 30.725 30.725 31.344 -0.619 RESID 21 (E): H 7.847 7.847 9.263 -1.416 RESID 22 (Y): N 126.270 126.270 126.386 -0.116 RESID 22 (Y): C 174.872 174.872 174.703 0.169 RESID 22 (Y): CA 55.748 55.748 56.617 -0.869 RESID 22 (Y): CB 40.105 40.105 41.176 -1.071 RESID 22 (Y): H 8.806 8.806 9.167 -0.361 RESID 23 (N): N 128.420 128.420 125.578 2.842 RESID 23 (N): C 175.435 175.435 175.070 0.365 RESID 23 (N): CA 53.005 53.005 53.491 -0.486 RESID 23 (N): CB 36.365 36.365 37.775 -1.410 RESID 23 (N): H 8.943 8.943 9.057 -0.114 RESID 24 (G): N 104.067 104.067 102.053 2.014 RESID 24 (G): C 173.707 173.707 173.863 -0.156 RESID 24 (G): CA 44.934 44.934 44.997 -0.063 RESID 24 (G): H 8.534 8.534 8.151 0.383 RESID 25 (Q): N 120.038 120.038 119.595 0.443 RESID 25 (Q): C 173.744 173.744 174.995 -1.251 RESID 25 (Q): CA 53.327 53.327 54.338 -1.011 RESID 25 (Q): CB 30.661 30.661 30.213 0.448 RESID 25 (Q): H 7.595 7.595 7.776 -0.181 RESID 26 (L): N 124.681 124.681 124.558 0.123 RESID 26 (L): C 175.987 175.987 176.294 -0.307 RESID 26 (L): CA 54.013 54.013 54.562 -0.549 RESID 26 (L): CB 40.865 40.865 42.501 -1.636 RESID 26 (L): H 8.382 8.382 8.556 -0.174 RESID 27 (I): N 130.779 130.779 127.257 3.522 RESID 27 (I): C 175.215 175.215 174.295 0.920 RESID 27 (I): CA 59.259 59.259 59.663 -0.404 RESID 27 (I): CB 35.732 35.732 38.437 -2.705 RESID 27 (I): H 8.882 8.882 8.954 -0.072 RESID 28 (K): N 126.160 126.160 127.510 -1.350 RESID 28 (K): C 176.771 176.771 175.716 1.055 RESID 28 (K): CA 56.838 56.838 54.980 1.858 RESID 28 (K): CB 31.739 31.739 33.074 -1.335 RESID 28 (K): H 8.165 8.165 8.388 -0.223 RESID 29 (I): N 126.380 126.380 122.135 4.245 RESID 29 (I): C 175.877 175.877 174.342 1.535 RESID 29 (I): CA 60.308 60.308 60.561 -0.253 RESID 29 (I): CB 37.063 37.063 39.532 -2.469 RESID 29 (I): H 8.019 8.019 8.726 -0.707 RESID 30 (L): N 129.215 129.215 122.203 7.012 RESID 30 (L): C 178.867 178.867 178.179 0.688 RESID 30 (L): CA 54.619 54.619 53.326 1.293 RESID 30 (L): CB 40.865 40.865 45.463 -4.598 RESID 30 (L): H 8.917 8.917 8.316 0.601 RESID 31 (S): N 117.997 117.997 116.393 1.604 RESID 31 (S): C 177.396 177.396 175.699 1.697 RESID 31 (S): CA 61.236 61.236 60.810 0.426 RESID 31 (S): CB 62.035 62.035 63.185 -1.150 RESID 31 (S): H 8.594 8.594 8.851 -0.257 RESID 32 (K): N 116.189 116.189 119.521 -3.332 RESID 32 (K): C 176.244 176.244 176.966 -0.722 RESID 32 (K): CA 57.403 57.403 57.859 -0.456 RESID 32 (K): CB 30.281 30.281 32.528 -2.247 RESID 32 (K): H 8.029 8.029 8.137 -0.108 RESID 33 (N): N 119.061 119.061 116.334 2.727 RESID 33 (N): C 172.384 172.384 173.716 -1.332 RESID 33 (N): CA 52.157 52.157 54.007 -1.850 RESID 33 (N): CB 38.267 38.267 41.108 -2.841 RESID 33 (N): H 7.902 7.902 7.832 0.070 RESID 34 (I): N 120.038 120.038 119.766 0.272 RESID 34 (I): C 175.607 175.607 174.239 1.368 RESID 34 (I): CA 60.550 60.550 60.136 0.414 RESID 34 (I): CB 38.964 38.964 41.629 -2.665 RESID 34 (I): H 7.443 7.443 7.873 -0.430 RESID 35 (V): N 129.435 129.435 126.108 3.327 RESID 35 (V): C 175.386 175.386 174.689 0.697 RESID 35 (V): CA 60.026 60.026 59.706 0.320 RESID 35 (V): CB 34.781 34.781 35.122 -0.341 RESID 35 (V): H 9.533 9.533 8.889 0.644 RESID 36 (A): N 130.571 130.571 129.873 0.698 RESID 36 (A): C 177.347 177.347 176.417 0.930 RESID 36 (A): CA 52.399 52.399 51.671 0.728 RESID 36 (A): CB 17.858 17.858 18.766 -0.908 RESID 36 (A): H 8.665 8.665 8.519 0.146 RESID 37 (V): N 115.395 115.395 121.342 -5.947 RESID 37 (V): C 174.455 174.455 176.362 -1.907 RESID 37 (V): CA 59.380 59.380 59.492 -0.112 RESID 37 (V): CB 32.943 32.943 34.903 -1.960 RESID 37 (V): H 8.079 8.079 8.285 -0.206 RESID 38 (G): N 107.672 107.672 108.151 -0.479 RESID 38 (G): C 173.364 173.364 175.679 -2.315 RESID 38 (G): CA 46.185 46.185 46.197 -0.012 RESID 38 (G): H 7.579 7.579 8.286 -0.707 RESID 39 (S): N 121.052 121.052 119.825 1.227 RESID 39 (S): C 175.570 175.570 176.422 -0.852 RESID 39 (S): CA 61.801 61.801 62.054 -0.253 RESID 39 (S): CB 62.478 62.478 63.310 -0.832 RESID 39 (S): H 8.953 8.953 8.057 0.896 RESID 40 (L): N 121.553 121.553 119.632 1.921 RESID 40 (L): C 180.203 180.203 177.697 2.506 RESID 40 (L): CA 58.129 58.129 57.725 0.404 RESID 40 (L): CB 41.753 41.753 41.989 -0.235 RESID 40 (L): H 8.195 8.195 7.304 0.891 RESID 41 (R): N 121.956 121.956 116.546 5.410 RESID 41 (R): C 177.323 177.323 177.753 -0.430 RESID 41 (R): CA 58.331 58.331 57.865 0.466 RESID 41 (R): CB 28.443 28.443 29.912 -1.469 RESID 41 (R): H 6.873 6.873 7.914 -1.041 RESID 42 (R): N 114.600 114.600 116.869 -2.269 RESID 42 (R): C 172.911 172.911 175.786 -2.875 RESID 42 (R): CA 57.242 57.242 56.796 0.446 RESID 42 (R): CB 29.140 29.140 30.794 -1.654 RESID 42 (R): H 7.438 7.438 7.973 -0.535 RESID 43 (E): N 113.354 113.354 116.755 -3.401 RESID 43 (E): C 175.999 175.999 175.622 0.377 RESID 43 (E): CA 56.556 56.556 57.094 -0.538 RESID 43 (E): CB 25.337 25.337 27.345 -2.007 RESID 43 (E): H 7.564 7.564 7.966 -0.402 RESID 44 (E): N 119.696 119.696 123.528 -3.832 RESID 44 (E): C 175.423 175.423 176.969 -1.546 RESID 44 (E): CA 56.838 56.838 58.120 -1.282 RESID 44 (E): CB 28.696 28.696 30.436 -1.740 RESID 44 (E): H 7.261 7.261 8.778 -1.517 RESID 45 (K): N 117.435 117.435 116.864 0.571 RESID 45 (K): C 177.715 177.715 175.915 1.800 RESID 45 (K): CA 59.219 59.219 56.977 2.242 RESID 45 (K): CB 32.119 32.119 34.482 -2.363 RESID 45 (K): H 7.938 7.938 8.190 -0.252 RESID 46 (M): N 115.847 115.847 118.287 -2.440 RESID 46 (M): CA 52.520 52.520 53.927 -1.407 RESID 46 (M): CB 33.450 33.450 35.307 -1.857 RESID 46 (M): H 7.595 7.595 8.111 -0.516 RESID 47 (L): N 121.627 121.627 121.823 -0.196 RESID 47 (L): CA 53.126 53.126 54.051 -0.925 RESID 47 (L): CB 43.070 43.070 43.530 -0.460 RESID 47 (L): H 9.220 9.220 8.839 0.381 RESID 49 (D): N 117.093 117.093 118.102 -1.009 RESID 49 (D): C 173.340 173.340 174.361 -1.021 RESID 49 (D): CA 51.794 51.794 53.598 -1.804 RESID 49 (D): CB 43.006 43.006 44.514 -1.508 RESID 49 (D): H 7.761 7.761 7.501 0.260 RESID 50 (V): N 119.012 119.012 118.454 0.558 RESID 50 (V): C 173.070 173.070 174.052 -0.982 RESID 50 (V): CA 61.842 61.842 60.473 1.369 RESID 50 (V): CB 32.563 32.563 33.231 -0.668 RESID 50 (V): H 8.089 8.089 8.647 -0.558 RESID 51 (D): N 127.064 127.064 125.813 1.251 RESID 51 (D): C 174.565 174.565 175.367 -0.802 RESID 51 (D): CA 52.157 52.157 52.960 -0.803 RESID 51 (D): CB 42.640 42.640 43.574 -0.934 RESID 51 (D): H 8.069 8.069 8.118 -0.049 RESID 52 (L): N 121.627 121.627 120.153 1.474 RESID 52 (L): C 174.063 174.063 174.799 -0.736 RESID 52 (L): CA 52.682 52.682 53.496 -0.814 RESID 52 (L): CB 44.351 44.351 47.302 -2.951 RESID 52 (L): H 8.852 8.852 9.117 -0.265 RESID 53 (L): N 123.093 123.093 122.613 0.480 RESID 53 (L): CA 55.991 55.991 53.924 2.067 RESID 53 (L): CB 42.133 42.133 44.586 -2.453 RESID 53 (L): H 9.362 9.362 9.032 0.330 RESID 54 (I): N 123.777 123.777 128.795 -5.018 RESID 54 (I): CA 55.062 55.062 59.104 -4.042 RESID 54 (I): CB 33.070 33.070 39.877 -6.807 RESID 54 (I): H 8.907 8.907 9.231 -0.324 RESID 58 (E): N 114.710 114.710 116.748 -2.038 RESID 58 (E): CA 54.377 54.377 55.272 -0.895 RESID 58 (E): CB 31.422 31.422 32.580 -1.157 RESID 58 (E): H 6.716 6.716 7.384 -0.668 RESID 61 (L): N 115.957 115.957 120.323 -4.366 RESID 61 (L): C 178.512 178.512 178.220 0.292 RESID 61 (L): CA 54.780 54.780 57.207 -2.427 RESID 61 (L): CB 41.119 41.119 41.598 -0.479 RESID 61 (L): H 7.307 7.307 7.886 -0.579 RESID 62 (L): N 120.038 120.038 119.510 0.528 RESID 62 (L): C 177.874 177.874 178.753 -0.879 RESID 62 (L): CA 58.936 58.936 58.548 0.388 RESID 62 (L): CB 40.739 40.739 41.909 -1.170 RESID 62 (L): H 7.327 7.327 8.172 -0.845 RESID 63 (K): N 114.600 114.600 115.991 -1.391 RESID 63 (K): C 175.460 175.460 177.810 -2.350 RESID 63 (K): CA 57.564 57.564 58.772 -1.208 RESID 63 (K): CB 30.725 30.725 32.502 -1.777 RESID 63 (K): H 7.973 7.973 7.684 0.289 RESID 64 (H): N 115.273 115.273 115.656 -0.383 RESID 64 (H): CA 56.112 56.112 54.927 1.185 RESID 64 (H): CB 32.436 32.436 30.092 2.344 RESID 64 (H): H 7.544 7.544 7.466 0.078 RESID 65 (V): N 118.682 118.682 119.094 -0.412 RESID 65 (V): CA 66.038 66.038 62.843 3.195 RESID 65 (V): CB 30.027 30.027 32.517 -2.490 RESID 65 (V): H 6.787 6.787 7.165 -0.378 RESID 68 (N): N 112.108 112.108 118.049 -5.941 RESID 68 (N): C 174.884 174.884 173.873 1.011 RESID 68 (N): CA 51.027 51.027 52.398 -1.371 RESID 68 (N): CB 40.232 40.232 39.561 0.671 RESID 68 (N): H 7.009 7.009 8.307 -1.298 RESID 69 (I): N 123.325 123.325 123.319 0.006 RESID 69 (I): C 174.394 174.394 175.488 -1.094 RESID 69 (I): CA 60.107 60.107 61.658 -1.551 RESID 69 (I): CB 38.267 38.267 38.565 -0.298 RESID 69 (I): H 7.150 7.150 8.246 -1.096 RESID 70 (R): N 126.722 126.722 127.848 -1.126 RESID 70 (R): C 174.590 174.590 174.317 0.273 RESID 70 (R): CA 53.247 53.247 54.629 -1.382 RESID 70 (R): CB 32.372 32.372 34.689 -2.317 RESID 70 (R): H 8.902 8.902 9.221 -0.319 RESID 71 (I): N 119.978 119.978 120.146 -0.168 RESID 71 (I): C 175.583 175.583 175.701 -0.118 RESID 71 (I): CA 59.824 59.824 59.965 -0.141 RESID 71 (I): CB 37.760 37.760 40.255 -2.495 RESID 71 (I): H 7.491 7.491 8.818 -1.327 RESID 72 (K): N 128.530 128.530 125.469 3.061 RESID 72 (K): C 177.703 177.703 176.217 1.486 RESID 72 (K): CA 57.201 57.201 55.003 2.198 RESID 72 (K): CB 31.485 31.485 31.248 0.237 RESID 72 (K): H 8.523 8.523 8.644 -0.121 RESID 73 (G): N 113.806 113.806 110.161 3.645 RESID 73 (G): C 173.781 173.781 172.703 1.078 RESID 73 (G): CA 45.822 45.822 45.171 0.651 RESID 73 (G): H 8.791 8.791 8.352 0.439 RESID 74 (L): N 120.490 120.490 118.037 2.453 RESID 74 (L): C 175.840 175.840 173.579 2.261 RESID 74 (L): CA 53.691 53.691 54.410 -0.719 RESID 74 (L): CB 44.161 44.161 45.230 -1.069 RESID 74 (L): H 7.393 7.393 7.253 0.140 RESID 75 (S): N 120.038 120.038 115.658 4.380 RESID 75 (S): C 173.205 173.205 173.373 -0.168 RESID 75 (S): CA 57.887 57.887 57.044 0.843 RESID 75 (S): CB 63.049 63.049 65.016 -1.967 RESID 75 (S): H 8.917 8.917 8.139 0.778 RESID 76 (F): N 119.586 119.586 117.443 2.143 RESID 76 (F): C 173.536 173.536 174.105 -0.569 RESID 76 (F): CA 55.426 55.426 56.456 -1.030 RESID 76 (F): CB 42.006 42.006 42.571 -0.565 RESID 76 (F): H 8.003 8.003 8.318 -0.315 RESID 77 (S): N 114.943 114.943 116.558 -1.615 RESID 77 (S): C 173.438 173.438 172.709 0.729 RESID 77 (S): CA 56.152 56.152 57.396 -1.244 RESID 77 (S): CB 65.204 65.204 65.569 -0.365 RESID 77 (S): H 8.907 8.907 8.725 0.182 RESID 78 (V): N 124.791 124.791 123.695 1.096 RESID 78 (V): CA 62.044 62.044 60.495 1.549 RESID 78 (V): CB 32.182 32.182 33.422 -1.240 RESID 78 (V): H 8.892 8.892 8.476 0.416 RESID 79 (K): N 129.667 129.667 129.195 0.472 RESID 79 (K): CA 56.192 56.192 54.453 1.740 RESID 79 (K): CB 32.372 32.372 34.354 -1.982 RESID 79 (K): H 9.049 9.049 8.944 0.105 RESID 82 (G): N 117.263 117.263 113.629 3.634 RESID 82 (G): C 171.710 171.710 174.312 -2.602 RESID 82 (G): CA 43.925 43.925 46.141 -2.216 RESID 82 (G): H 8.044 8.044 8.466 -0.422 RESID 83 (E): N 117.203 117.203 120.210 -3.007 RESID 83 (E): C 178.695 178.695 178.173 0.522 RESID 83 (E): CA 58.977 58.977 57.371 1.606 RESID 83 (E): CB 29.837 29.837 30.096 -0.259 RESID 83 (E): H 8.296 8.296 8.373 -0.077 RESID 84 (R): N 113.818 113.818 120.079 -6.261 RESID 84 (R): C 175.877 175.877 175.400 0.477 RESID 84 (R): CA 53.731 53.731 55.105 -1.374 RESID 84 (R): CB 31.295 31.295 29.315 1.980 RESID 84 (R): H 8.342 8.342 8.014 0.328 RESID 85 (K): N 119.354 119.354 120.096 -0.742 RESID 85 (K): C 174.516 174.516 174.366 0.150 RESID 85 (K): CA 54.740 54.740 55.557 -0.817 RESID 85 (K): CB 34.844 34.844 35.520 -0.676 RESID 85 (K): H 6.822 6.822 7.696 -0.874 RESID 86 (C): N 125.928 125.928 124.121 1.807 RESID 86 (C): C 171.600 171.600 173.007 -1.407 RESID 86 (C): CA 55.627 55.627 57.967 -2.340 RESID 86 (C): CB 30.344 30.344 30.167 0.177 RESID 86 (C): H 9.084 9.084 9.439 -0.355 RESID 87 (V): N 126.612 126.612 126.462 0.150 RESID 87 (V): C 174.431 174.431 173.631 0.800 RESID 87 (V): CA 61.317 61.317 60.482 0.835 RESID 87 (V): CB 33.196 33.196 34.253 -1.057 RESID 87 (V): H 8.705 8.705 9.053 -0.348 RESID 88 (L): N 127.748 127.748 124.049 3.699 RESID 88 (L): C 175.227 175.227 174.449 0.778 RESID 88 (L): CA 52.520 52.520 52.671 -0.151 RESID 88 (L): CB 44.605 44.605 46.032 -1.427 RESID 88 (L): H 9.417 9.417 8.775 0.642 RESID 89 (F): N 120.981 120.981 119.312 1.669 RESID 89 (F): C 176.906 176.906 176.019 0.887 RESID 89 (F): CA 55.587 55.587 55.869 -0.282 RESID 89 (F): CB 38.901 38.901 41.392 -2.491 RESID 89 (F): H 8.937 8.937 8.548 0.389 RESID 90 (I): N 119.928 119.928 118.587 1.341 RESID 90 (I): C 173.781 173.781 175.088 -1.307 RESID 90 (I): CA 58.654 58.654 59.666 -1.012 RESID 90 (I): CB 40.612 40.612 39.032 1.580 RESID 90 (I): H 9.230 9.230 9.109 0.121 RESID 91 (E): N 124.339 124.339 125.614 -1.275 RESID 91 (E): C 175.607 175.607 175.416 0.191 RESID 91 (E): CA 54.619 54.619 54.721 -0.102 RESID 91 (E): CB 29.837 29.837 32.825 -2.988 RESID 91 (E): H 8.175 8.175 8.946 -0.771 RESID 92 (W): N 127.516 127.516 124.516 3.000 RESID 92 (W): C 175.203 175.203 176.123 -0.920 RESID 92 (W): CA 56.233 56.233 54.098 2.135 RESID 92 (W): CB 30.661 30.661 29.677 0.984 RESID 92 (W): H 9.306 9.306 8.844 0.462 RESID 93 (E): N 127.834 127.834 126.364 1.470 RESID 93 (E): C 175.668 175.668 175.974 -0.306 RESID 93 (E): CA 56.878 56.878 57.426 -0.548 RESID 93 (E): CB 26.034 26.034 28.595 -2.561 RESID 93 (E): H 8.796 8.796 9.064 -0.268 RESID 94 (K): N 108.931 108.931 113.227 -4.296 RESID 94 (K): C 175.423 175.423 175.374 0.049 RESID 94 (K): CA 57.443 57.443 57.761 -0.318 RESID 94 (K): CB 28.633 28.633 31.313 -2.680 RESID 94 (K): H 8.498 8.498 8.579 -0.081 RESID 95 (K): N 121.737 121.737 120.258 1.479 RESID 95 (K): C 174.443 174.443 175.051 -0.608 RESID 95 (K): CA 54.417 54.417 55.829 -1.412 RESID 95 (K): CB 34.464 34.464 34.457 0.007 RESID 95 (K): H 7.761 7.761 7.323 0.438 RESID 96 (T): N 116.067 116.067 116.973 -0.906 RESID 96 (T): C 174.296 174.296 173.610 0.686 RESID 96 (T): CA 61.115 61.115 60.983 0.132 RESID 96 (T): CB 69.450 69.450 71.236 -1.786 RESID 96 (T): H 7.761 7.761 8.139 -0.378 RESID 97 (Y): N 124.229 124.229 124.137 0.092 RESID 97 (Y): C 173.536 173.536 174.847 -1.311 RESID 97 (Y): CA 55.950 55.950 56.623 -0.673 RESID 97 (Y): CB 41.182 41.182 42.918 -1.736 RESID 97 (Y): H 9.018 9.018 9.097 -0.079 RESID 98 (Q): N 123.435 123.435 124.021 -0.586 RESID 98 (Q): C 173.266 173.266 174.095 -0.829 RESID 98 (Q): CA 55.143 55.143 56.118 -0.975 RESID 98 (Q): CB 29.013 29.013 29.994 -0.981 RESID 98 (Q): H 8.781 8.781 9.049 -0.268 RESID 99 (L): N 130.119 130.119 129.814 0.305 RESID 99 (L): C 173.867 173.867 174.065 -0.198 RESID 99 (L): CA 52.520 52.520 53.515 -0.995 RESID 99 (L): CB 44.605 44.605 45.718 -1.113 RESID 99 (L): H 9.104 9.104 8.933 0.171 RESID 100 (D): N 125.182 125.182 128.018 -2.836 RESID 100 (D): C 172.837 172.837 174.212 -1.375 RESID 100 (D): CA 51.754 51.754 53.560 -1.806 RESID 100 (D): CB 39.344 39.344 43.440 -4.096 RESID 100 (D): H 9.089 9.089 8.945 0.144 RESID 101 (L): N 121.174 121.174 127.525 -6.351 RESID 101 (L): C 174.529 174.529 174.651 -0.122 RESID 101 (L): CA 51.915 51.915 53.724 -1.809 RESID 101 (L): CB 43.908 43.908 45.858 -1.950 RESID 101 (L): H 8.458 8.458 9.099 -0.641 RESID 102 (F): N 119.464 119.464 125.002 -5.538 RESID 102 (F): C 176.293 176.293 174.905 1.388 RESID 102 (F): CA 54.054 54.054 55.329 -1.275 RESID 102 (F): CB 41.880 41.880 42.251 -0.371 RESID 102 (F): H 8.281 8.281 9.151 -0.870 RESID 103 (T): N 108.576 108.576 116.685 -8.109 RESID 103 (T): C 174.933 174.933 173.415 1.518 RESID 103 (T): CA 57.726 57.726 60.221 -2.495 RESID 103 (T): CB 71.288 71.288 69.647 1.641 RESID 103 (T): H 7.872 7.872 8.341 -0.469 RESID 104 (A): N 122.885 122.885 128.990 -6.105 RESID 104 (A): C 175.754 175.754 175.015 0.739 RESID 104 (A): CA 50.018 50.018 49.623 0.395 RESID 104 (A): CB 22.485 22.485 22.804 -0.319 RESID 104 (A): H 8.660 8.660 9.175 -0.515 RESID 105 (L): N 120.881 120.881 119.531 1.350 RESID 105 (L): C 179.504 179.504 178.540 0.964 RESID 105 (L): CA 53.247 53.247 53.826 -0.579 RESID 105 (L): CB 41.753 41.753 43.068 -1.315 RESID 105 (L): H 8.226 8.226 8.412 -0.186 RESID 106 (A): N 124.901 124.901 124.189 0.712 RESID 106 (A): C 181.269 181.269 179.104 2.165 RESID 106 (A): CA 56.313 56.313 54.621 1.692 RESID 106 (A): CB 17.224 17.224 19.033 -1.809 RESID 106 (A): H 8.392 8.392 8.645 -0.253 RESID 107 (E): N 116.409 116.409 116.990 -0.581 RESID 107 (E): C 177.764 177.764 176.740 1.024 RESID 107 (E): CA 58.533 58.533 58.231 0.302 RESID 107 (E): CB 27.936 27.936 29.804 -1.868 RESID 107 (E): H 9.664 9.664 8.683 0.981 RESID 108 (E): N 116.189 116.189 117.122 -0.933 RESID 108 (E): CA 55.143 55.143 56.693 -1.550 RESID 108 (E): CB 29.837 29.837 28.785 1.052 RESID 108 (E): H 7.589 7.589 7.610 -0.021 RESID 109 (K): N 119.928 119.928 121.608 -1.680 RESID 109 (K): CA 62.851 62.851 61.056 1.795 RESID 109 (K): CB 30.471 30.471 30.374 0.097 RESID 109 (K): H 7.514 7.514 7.562 -0.048 RESID 111 (Y): N 114.930 114.930 119.216 -4.286 RESID 111 (Y): C 179.504 179.504 177.725 1.779 RESID 111 (Y): CA 59.017 59.017 61.212 -2.195 RESID 111 (Y): CB 35.668 35.668 37.581 -1.913 RESID 111 (Y): H 6.393 6.393 8.432 -2.039 RESID 112 (A): N 124.901 124.901 122.039 2.862 RESID 112 (A): C 179.173 179.173 179.809 -0.636 RESID 112 (A): CA 54.901 54.901 55.539 -0.638 RESID 112 (A): CB 18.112 18.112 18.059 0.053 RESID 112 (A): H 8.554 8.554 8.224 0.330 RESID 113 (I): N 119.464 119.464 119.202 0.262 RESID 113 (I): C 178.499 178.499 177.963 0.536 RESID 113 (I): CA 66.281 66.281 63.907 2.374 RESID 113 (I): CB 37.316 37.316 37.879 -0.563 RESID 113 (I): H 8.680 8.680 7.711 0.969 RESID 114 (F): N 122.922 122.922 122.252 0.670 RESID 114 (F): C 178.217 178.217 176.783 1.434 RESID 114 (F): CA 61.559 61.559 61.690 -0.131 RESID 114 (F): CB 39.471 39.471 39.022 0.449 RESID 114 (F): H 7.721 7.721 8.595 -0.874 RESID 115 (H): N 118.560 118.560 117.759 0.801 RESID 115 (H): C 177.286 177.286 176.618 0.668 RESID 115 (H): CA 59.380 59.380 59.006 0.374 RESID 115 (H): CB 31.865 31.865 30.388 1.477 RESID 115 (H): H 8.155 8.155 8.465 -0.310 RESID 116 (F): N 111.472 111.472 116.961 -5.489 RESID 116 (F): C 179.026 179.026 177.206 1.820 RESID 116 (F): CA 59.461 59.461 59.964 -0.503 RESID 116 (F): CB 37.189 37.189 38.929 -1.740 RESID 116 (F): H 8.564 8.564 8.034 0.530 RESID 117 (T): N 119.012 119.012 111.916 7.096 RESID 117 (T): C 172.935 172.935 175.132 -2.197 RESID 117 (T): CA 67.088 67.088 64.013 3.075 RESID 117 (T): CB 37.126 37.126 68.917 -31.791 RESID 117 (T): H 7.620 7.620 8.172 -0.552 RESID 118 (G): N 107.917 107.917 109.967 -2.050 RESID 118 (G): CA 44.167 44.167 42.322 1.845 RESID 118 (G): H 6.666 6.666 7.387 -0.721 RESID 121 (S): N 113.354 113.354 118.126 -4.772 RESID 121 (S): C 176.061 176.061 175.885 0.176 RESID 121 (S): CA 61.035 61.035 61.515 -0.480 RESID 121 (S): H 8.322 8.322 8.239 0.083 RESID 122 (Y): N 124.681 124.681 121.004 3.677 RESID 122 (Y): C 176.293 176.293 177.370 -1.077 RESID 122 (Y): CA 59.057 59.057 60.668 -1.611 RESID 122 (Y): CB 38.711 38.711 37.889 0.822 RESID 122 (Y): H 6.514 6.514 8.232 -1.718 RESID 123 (L): N 117.997 117.997 119.840 -1.843 RESID 123 (L): C 179.774 179.774 179.070 0.704 RESID 123 (L): CA 56.878 56.878 56.770 0.108 RESID 123 (L): CB 39.978 39.978 41.003 -1.025 RESID 123 (L): H 7.428 7.428 7.298 0.130 RESID 124 (I): N 119.012 119.012 120.116 -1.104 RESID 124 (I): C 178.830 178.830 177.856 0.974 RESID 124 (I): CA 65.151 65.151 65.405 -0.254 RESID 124 (I): CB 37.063 37.063 37.371 -0.308 RESID 124 (I): H 8.453 8.453 8.444 0.009 RESID 125 (R): N 121.174 121.174 120.026 1.148 RESID 125 (R): C 179.762 179.762 178.685 1.077 RESID 125 (R): CA 59.057 59.057 59.044 0.013 RESID 125 (R): CB 28.950 28.950 29.557 -0.607 RESID 125 (R): H 7.004 7.004 8.189 -1.185 RESID 126 (I): N 122.299 122.299 120.739 1.560 RESID 126 (I): C 178.352 178.352 177.266 1.086 RESID 126 (I): CA 62.205 62.205 64.674 -2.469 RESID 126 (I): CB 35.415 35.415 37.394 -1.979 RESID 126 (I): H 7.579 7.579 7.909 -0.330 RESID 127 (R): N 119.354 119.354 120.416 -1.062 RESID 127 (R): C 179.786 179.786 178.811 0.975 RESID 127 (R): CA 59.986 59.986 59.804 0.182 RESID 127 (R): CB 29.330 29.330 30.212 -0.882 RESID 127 (R): H 8.715 8.715 8.090 0.625 RESID 128 (A): N 122.873 122.873 120.266 2.607 RESID 128 (A): C 180.325 180.325 179.300 1.025 RESID 128 (A): CA 54.740 54.740 54.631 0.109 RESID 128 (A): CB 17.161 17.161 18.236 -1.075 RESID 128 (A): H 7.978 7.978 8.166 -0.188 RESID 129 (A): N 121.846 121.846 121.821 0.025 RESID 129 (A): C 181.539 181.539 179.853 1.686 RESID 129 (A): CA 54.498 54.498 54.695 -0.197 RESID 129 (A): CB 17.478 17.478 18.656 -1.178 RESID 129 (A): H 7.519 7.519 7.706 -0.187 RESID 130 (L): N 119.134 119.134 118.449 0.685 RESID 130 (L): C 179.909 179.909 178.916 0.993 RESID 130 (L): CA 56.999 56.999 57.040 -0.041 RESID 130 (L): CB 40.422 40.422 41.657 -1.235 RESID 130 (L): H 8.296 8.296 8.619 -0.323 RESID 131 (K): N 122.299 122.299 120.585 1.714 RESID 131 (K): C 180.289 180.289 179.444 0.845 RESID 131 (K): CA 59.017 59.017 59.764 -0.747 RESID 131 (K): CB 31.232 31.232 32.099 -0.867 RESID 131 (K): H 8.281 8.281 7.953 0.328 RESID 132 (K): N 118.743 118.743 118.348 0.395 RESID 132 (K): C 177.482 177.482 177.840 -0.358 RESID 132 (K): CA 58.492 58.492 58.600 -0.108 RESID 132 (K): CB 31.232 31.232 32.222 -0.990 RESID 132 (K): H 7.317 7.317 7.715 -0.398 RESID 133 (K): N 117.093 117.093 117.145 -0.052 RESID 133 (K): C 174.614 174.614 176.238 -1.624 RESID 133 (K): CA 54.780 54.780 55.984 -1.204 RESID 133 (K): CB 32.182 32.182 33.071 -0.889 RESID 133 (K): H 7.327 7.327 7.659 -0.332 RESID 134 (N): N 113.012 113.012 115.449 -2.437 RESID 134 (N): C 173.965 173.965 173.550 0.415 RESID 134 (N): CA 54.296 54.296 54.430 -0.134 RESID 134 (N): CB 36.175 36.175 36.862 -0.687 RESID 134 (N): H 7.938 7.938 8.075 -0.137 RESID 135 (Y): N 115.725 115.725 119.594 -3.869 RESID 135 (Y): C 176.342 176.342 175.091 1.251 RESID 135 (Y): CA 55.668 55.668 57.615 -1.947 RESID 135 (Y): CB 41.563 41.563 39.839 1.724 RESID 135 (Y): H 7.741 7.741 8.426 -0.685 RESID 136 (K): N 122.641 122.641 124.830 -2.189 RESID 136 (K): C 173.475 173.475 174.528 -1.053 RESID 136 (K): CA 54.901 54.901 54.597 0.304 RESID 136 (K): CB 34.718 34.718 36.374 -1.656 RESID 136 (K): H 9.296 9.296 8.806 0.490 RESID 137 (L): N 127.284 127.284 124.032 3.252 RESID 137 (L): C 175.423 175.423 176.075 -0.652 RESID 137 (L): CA 53.126 53.126 53.309 -0.183 RESID 137 (L): CB 45.746 45.746 42.039 3.707 RESID 137 (L): H 8.776 8.776 8.605 0.171 RESID 138 (N): N 125.818 125.818 119.686 6.132 RESID 138 (N): C 174.933 174.933 175.226 -0.293 RESID 138 (N): CA 52.117 52.117 52.720 -0.603 RESID 138 (N): CB 37.506 37.506 42.386 -4.880 RESID 138 (N): H 8.811 8.811 8.244 0.567 RESID 139 (Q): N 116.861 116.861 118.656 -1.795 RESID 139 (Q): CA 56.838 56.838 58.210 -1.372 RESID 139 (Q): CB 25.717 25.717 28.389 -2.672 RESID 139 (Q): H 9.220 9.220 8.909 0.311 RESID 140 (Y): N 120.600 120.600 119.721 0.879 RESID 140 (Y): CA 56.757 56.757 57.947 -1.190 RESID 140 (Y): CB 37.570 37.570 38.259 -0.689 RESID 140 (Y): H 8.549 8.549 8.474 0.075 RESID 141 (G): N 105.986 105.986 108.031 -2.045 RESID 141 (G): CA 43.844 43.844 44.425 -0.581 RESID 141 (G): H 7.186 7.186 8.004 -0.818 RESID 142 (L): N 120.038 120.038 116.964 3.074 RESID 142 (L): C 173.340 173.340 176.105 -2.765 RESID 142 (L): CA 52.520 52.520 53.252 -0.732 RESID 142 (L): CB 44.351 44.351 43.327 1.024 RESID 142 (L): H 7.539 7.539 8.207 -0.668 RESID 143 (F): N 124.229 124.229 119.421 4.808 RESID 143 (F): C 173.977 173.977 175.161 -1.184 RESID 143 (F): CA 52.641 52.641 55.094 -2.453 RESID 143 (F): CB 44.668 44.668 40.527 4.141 RESID 143 (F): H 9.084 9.084 8.980 0.104 RESID 144 (K): N 127.858 127.858 123.227 4.631 RESID 144 (K): C 175.092 175.092 176.964 -1.872 RESID 144 (K): CA 58.856 58.856 54.240 4.616 RESID 144 (K): CB 38.584 38.584 34.365 4.219 RESID 144 (K): H 9.281 9.281 8.848 0.433 RESID 145 (N): N 128.188 128.188 126.513 1.675 RESID 145 (N): C 175.779 175.779 174.940 0.839 RESID 145 (N): CA 57.726 57.726 54.419 3.308 RESID 145 (N): CB 34.654 34.654 38.050 -3.396 RESID 145 (N): H 9.205 9.205 9.124 0.081 RESID 146 (Q): N 129.655 129.655 111.504 18.151 RESID 146 (Q): C 175.399 175.399 174.371 1.028 RESID 146 (Q): CA 58.815 58.815 57.174 1.641 RESID 146 (Q): CB 32.626 32.626 27.789 4.837 RESID 146 (Q): H 8.983 8.983 8.731 0.252 RESID 147 (T): N 117.936 117.936 116.119 1.817 RESID 147 (T): C 173.254 173.254 173.511 -0.257 RESID 147 (T): CA 61.721 61.721 61.633 0.088 RESID 147 (T): CB 70.274 70.274 69.550 0.724 RESID 147 (T): H 8.029 8.029 7.893 0.136 RESID 148 (L): N 130.681 130.681 131.584 -0.903 RESID 148 (L): CA 55.466 55.466 55.381 0.085 RESID 148 (L): CB 41.689 41.689 42.511 -0.822 RESID 148 (L): H 8.635 8.635 8.893 -0.258 RESID 149 (V): N 130.803 130.803 123.799 7.004 RESID 149 (V): CA 59.178 59.178 57.962 1.216 RESID 149 (V): CB 31.675 31.675 33.278 -1.603 RESID 149 (V): H 8.968 8.968 9.328 -0.360 RESID 151 (L): N 124.290 124.290 118.656 5.634 RESID 151 (L): CA 54.013 54.013 54.095 -0.082 RESID 151 (L): CB 44.098 44.098 39.073 5.025 RESID 151 (L): H 7.872 7.872 8.325 -0.453 RESID 153 (I): N 114.943 114.943 120.012 -5.069 RESID 153 (I): C 175.877 175.877 175.404 0.473 RESID 153 (I): CA 58.694 58.694 58.694 0.000 RESID 153 (I): CB 41.689 41.689 39.771 1.918 RESID 153 (I): H 7.125 7.125 7.539 -0.414 RESID 154 (T): N 111.766 111.766 111.427 0.339 RESID 154 (T): C 174.945 174.945 174.920 0.025 RESID 154 (T): CA 62.124 62.124 63.591 -1.467 RESID 154 (T): CB 70.718 70.718 69.536 1.182 RESID 154 (T): H 9.286 9.286 8.180 1.106 RESID 155 (T): N 111.766 111.766 113.654 -1.888 RESID 155 (T): CA 58.936 58.936 59.614 -0.678 RESID 155 (T): CB 72.683 72.683 70.852 1.831 RESID 155 (T): H 7.645 7.645 7.510 0.136 RESID 157 (K): N 119.464 119.464 118.934 0.530 RESID 157 (K): C 178.781 178.781 178.553 0.228 RESID 157 (K): CA 60.026 60.026 60.410 -0.383 RESID 157 (K): CB 31.422 31.422 31.902 -0.480 RESID 157 (K): H 8.175 8.175 8.448 -0.273 RESID 158 (E): N 118.340 118.340 118.210 0.130 RESID 158 (E): C 178.867 178.867 179.146 -0.279 RESID 158 (E): CA 58.492 58.492 59.054 -0.562 RESID 158 (E): CB 29.330 29.330 28.723 0.607 RESID 158 (E): H 7.519 7.519 8.127 -0.608 RESID 159 (L): N 120.710 120.710 121.776 -1.066 RESID 159 (L): C 176.526 176.526 178.319 -1.793 RESID 159 (L): CA 58.170 58.170 58.323 -0.153 RESID 159 (L): CB 39.915 39.915 41.758 -1.843 RESID 159 (L): H 7.524 7.524 8.090 -0.566 RESID 160 (I): N 118.217 118.217 118.519 -0.302 RESID 160 (I): C 177.213 177.213 178.023 -0.810 RESID 160 (I): CA 65.030 65.030 65.611 -0.581 RESID 160 (I): CB 37.506 37.506 37.353 0.153 RESID 160 (I): H 7.741 7.741 8.335 -0.594 RESID 161 (K): N 118.450 118.450 119.696 -1.246 RESID 161 (K): C 180.999 180.999 179.003 1.996 RESID 161 (K): CA 58.815 58.815 59.432 -0.617 RESID 161 (K): CB 30.978 30.978 32.255 -1.277 RESID 161 (K): H 7.382 7.382 7.909 -0.527 RESID 162 (E): N 121.846 121.846 119.809 2.037 RESID 162 (E): C 178.818 178.818 178.731 0.087 RESID 162 (E): CA 58.049 58.049 58.437 -0.388 RESID 162 (E): CB 27.936 27.936 29.250 -1.314 RESID 162 (E): H 8.210 8.210 7.687 0.523 RESID 163 (L): N 116.751 116.751 115.112 1.639 RESID 163 (L): C 176.784 176.784 177.129 -0.345 RESID 163 (L): CA 55.022 55.022 55.577 -0.555 RESID 163 (L): CB 41.309 41.309 41.900 -0.591 RESID 163 (L): H 7.796 7.796 7.595 0.201 RESID 164 (G): N 104.849 104.849 105.574 -0.725 RESID 164 (G): C 174.492 174.492 174.086 0.406 RESID 164 (G): CA 44.732 44.732 45.233 -0.501 RESID 164 (G): H 7.589 7.589 7.420 0.169 RESID 165 (F): N 118.902 118.902 119.475 -0.573 RESID 165 (F): CA 55.668 55.668 56.223 -0.555 RESID 165 (F): CB 40.485 40.485 42.261 -1.776 RESID 165 (F): H 7.251 7.251 8.061 -0.810 RESID 166 (T): N 117.093 117.093 116.603 0.490 RESID 166 (T): CA 62.245 62.245 61.889 0.356 RESID 166 (T): CB 69.323 69.323 68.926 0.397 RESID 166 (T): H 8.407 8.407 8.155 0.252 RESID 168 (R): N 127.431 127.431 122.436 4.995 RESID 168 (R): CA 52.238 52.238 54.577 -2.338 RESID 168 (R): CB 31.992 31.992 33.229 -1.237 RESID 168 (R): H 7.160 7.160 8.798 -1.638 RESID 171 (K): N 113.574 113.574 119.407 -5.833 RESID 171 (K): C 176.416 176.416 177.803 -1.387 RESID 171 (K): CA 57.605 57.605 59.073 -1.468 RESID 171 (K): CB 31.929 31.929 31.702 0.227 RESID 171 (K): H 8.210 8.210 8.358 -0.148 RESID 172 (K): N 117.313 117.313 119.257 -1.944 RESID 172 (K): C 175.717 175.717 176.099 -0.382 RESID 172 (K): CA 54.175 54.175 56.258 -2.083 RESID 172 (K): CB 31.612 31.612 32.548 -0.936 RESID 172 (K): H 7.761 7.761 7.438 0.323 RESID 173 (R): N 122.056 122.056 116.581 5.475 RESID 173 (R): C 172.850 172.850 174.869 -2.019 RESID 173 (R): CA 56.878 56.878 57.095 -0.217 RESID 173 (R): CB 28.506 28.506 27.821 0.685 RESID 173 (R): H 6.885 6.885 7.630 -0.745 N HA C CA CB H RESID 3 (T): 0.436 ----- 0.550 0.110 0.192 0.535 RESID 4 (L): -0.610 ----- 0.179 -0.559 -2.516 -0.167 RESID 5 (I): -1.242 ----- 0.632 -0.926 -0.437 -0.325 RESID 6 (Q): 2.177 ----- 0.301 -0.781 0.517 -0.183 RESID 7 (G): 0.658 ----- -1.479 -0.217 ----- 0.605 RESID 8 (K): -1.313 ----- 0.564 0.983 -0.503 0.976 RESID 9 (K): 0.748 ----- 0.560 -0.398 -1.146 -0.560 RESID 10 (I): 0.394 ----- -0.349 -1.180 -1.750 -0.669 RESID 11 (V): 0.039 ----- -0.693 0.449 -0.541 -0.511 RESID 12 (N): -1.421 ----- -0.517 -0.164 -0.756 -0.683 RESID 13 (H): 0.449 ----- -0.037 -0.688 0.872 -0.554 RESID 14 (L): -2.927 ----- 0.784 -1.548 -0.339 -0.358 RESID 15 (R): 1.438 ----- -1.814 1.230 -1.364 -0.408 RESID 16 (S): -6.458 ----- 0.929 -2.998 -0.113 -0.496 RESID 17 (R): 0.925 ----- 0.562 1.312 1.245 -0.541 RESID 18 (L): -3.473 ----- 2.236 0.306 -3.707 0.837 RESID 19 (A): -0.476 ----- -0.980 -0.674 0.597 -0.308 RESID 20 (F): -4.441 ----- -1.252 0.721 -1.010 -0.315 RESID 21 (E): -0.029 ----- -0.310 0.079 -0.619 -1.416 RESID 22 (Y): -0.116 ----- 0.169 -0.869 -1.071 -0.361 RESID 23 (N): 2.842 ----- 0.365 -0.486 -1.410 -0.114 RESID 24 (G): 2.014 ----- -0.156 -0.063 ----- 0.383 RESID 25 (Q): 0.443 ----- -1.251 -1.011 0.448 -0.181 RESID 26 (L): 0.123 ----- -0.307 -0.549 -1.636 -0.174 RESID 27 (I): 3.522 ----- 0.920 -0.404 -2.705 -0.072 RESID 28 (K): -1.350 ----- 1.055 1.858 -1.335 -0.223 RESID 29 (I): 4.245 ----- 1.535 -0.253 -2.469 -0.707 RESID 30 (L): 7.012 ----- 0.688 1.293 -4.598 0.601 RESID 31 (S): 1.604 ----- 1.697 0.426 -1.150 -0.257 RESID 32 (K): -3.332 ----- -0.722 -0.456 -2.247 -0.108 RESID 33 (N): 2.727 ----- -1.332 -1.850 -2.841 0.070 RESID 34 (I): 0.272 ----- 1.368 0.414 -2.665 -0.430 RESID 35 (V): 3.327 ----- 0.697 0.320 -0.341 0.644 RESID 36 (A): 0.698 ----- 0.930 0.728 -0.908 0.146 RESID 37 (V): -5.947 ----- -1.907 -0.112 -1.960 -0.206 RESID 38 (G): -0.479 ----- -2.315 -0.012 ----- -0.707 RESID 39 (S): 1.227 ----- -0.852 -0.253 -0.832 0.896 RESID 40 (L): 1.921 ----- 2.506 0.404 -0.235 0.891 RESID 41 (R): 5.410 ----- -0.430 0.466 -1.469 -1.041 RESID 42 (R): -2.269 ----- -2.875 0.446 -1.654 -0.535 RESID 43 (E): -3.401 ----- 0.377 -0.538 -2.007 -0.402 RESID 44 (E): -3.832 ----- -1.546 -1.282 -1.740 -1.517 RESID 45 (K): 0.571 ----- 1.800 2.242 -2.363 -0.252 RESID 46 (M): -2.440 ----- ----- -1.407 -1.857 -0.516 RESID 47 (L): -0.196 ----- ----- -0.925 -0.460 0.381 RESID 49 (D): -1.009 ----- -1.021 -1.804 -1.508 0.260 RESID 50 (V): 0.558 ----- -0.982 1.369 -0.668 -0.558 RESID 51 (D): 1.251 ----- -0.802 -0.803 -0.934 -0.049 RESID 52 (L): 1.474 ----- -0.736 -0.814 -2.951 -0.265 RESID 53 (L): 0.480 ----- ----- 2.067 -2.453 0.330 RESID 54 (I): -5.018 ----- ----- -4.042 -6.807 -0.324 RESID 58 (E): -2.038 ----- ----- -0.895 -1.157 -0.668 RESID 61 (L): -4.366 ----- 0.292 -2.427 -0.479 -0.579 RESID 62 (L): 0.528 ----- -0.879 0.388 -1.170 -0.845 RESID 63 (K): -1.391 ----- -2.350 -1.208 -1.777 0.289 RESID 64 (H): -0.383 ----- ----- 1.185 2.344 0.078 RESID 65 (V): -0.412 ----- ----- 3.195 -2.490 -0.378 RESID 68 (N): -5.941 ----- 1.011 -1.371 0.671 -1.298 RESID 69 (I): 0.006 ----- -1.094 -1.551 -0.298 -1.096 RESID 70 (R): -1.126 ----- 0.273 -1.382 -2.317 -0.319 RESID 71 (I): -0.168 ----- -0.118 -0.141 -2.495 -1.327 RESID 72 (K): 3.061 ----- 1.486 2.198 0.237 -0.121 RESID 73 (G): 3.645 ----- 1.078 0.651 ----- 0.439 RESID 74 (L): 2.453 ----- 2.261 -0.719 -1.069 0.140 RESID 75 (S): 4.380 ----- -0.168 0.843 -1.967 0.778 RESID 76 (F): 2.143 ----- -0.569 -1.030 -0.565 -0.315 RESID 77 (S): -1.615 ----- 0.729 -1.244 -0.365 0.182 RESID 78 (V): 1.096 ----- ----- 1.549 -1.240 0.416 RESID 79 (K): 0.472 ----- ----- 1.740 -1.982 0.105 RESID 82 (G): 3.634 ----- -2.602 -2.216 ----- -0.422 RESID 83 (E): -3.007 ----- 0.522 1.606 -0.259 -0.077 RESID 84 (R): -6.261 ----- 0.477 -1.374 1.980 0.328 RESID 85 (K): -0.742 ----- 0.150 -0.817 -0.676 -0.874 RESID 86 (C): 1.807 ----- -1.407 -2.340 0.177 -0.355 RESID 87 (V): 0.150 ----- 0.800 0.835 -1.057 -0.348 RESID 88 (L): 3.699 ----- 0.778 -0.151 -1.427 0.642 RESID 89 (F): 1.669 ----- 0.887 -0.282 -2.491 0.389 RESID 90 (I): 1.341 ----- -1.307 -1.012 1.580 0.121 RESID 91 (E): -1.275 ----- 0.191 -0.102 -2.988 -0.771 RESID 92 (W): 3.000 ----- -0.920 2.135 0.984 0.462 RESID 93 (E): 1.470 ----- -0.306 -0.548 -2.561 -0.268 RESID 94 (K): -4.296 ----- 0.049 -0.318 -2.680 -0.081 RESID 95 (K): 1.479 ----- -0.608 -1.412 0.007 0.438 RESID 96 (T): -0.906 ----- 0.686 0.132 -1.786 -0.378 RESID 97 (Y): 0.092 ----- -1.311 -0.673 -1.736 -0.079 RESID 98 (Q): -0.586 ----- -0.829 -0.975 -0.981 -0.268 RESID 99 (L): 0.305 ----- -0.198 -0.995 -1.113 0.171 RESID 100 (D): -2.836 ----- -1.375 -1.806 -4.096 0.144 RESID 101 (L): -6.351 ----- -0.122 -1.809 -1.950 -0.641 RESID 102 (F): -5.538 ----- 1.388 -1.275 -0.371 -0.870 RESID 103 (T): -8.109 ----- 1.518 -2.495 1.641 -0.469 RESID 104 (A): -6.105 ----- 0.739 0.395 -0.319 -0.515 RESID 105 (L): 1.350 ----- 0.964 -0.579 -1.315 -0.186 RESID 106 (A): 0.712 ----- 2.165 1.692 -1.809 -0.253 RESID 107 (E): -0.581 ----- 1.024 0.302 -1.868 0.981 RESID 108 (E): -0.933 ----- ----- -1.550 1.052 -0.021 RESID 109 (K): -1.680 ----- ----- 1.795 0.097 -0.048 RESID 111 (Y): -4.286 ----- 1.779 -2.195 -1.913 -2.039 RESID 112 (A): 2.862 ----- -0.636 -0.638 0.053 0.330 RESID 113 (I): 0.262 ----- 0.536 2.374 -0.563 0.969 RESID 114 (F): 0.670 ----- 1.434 -0.131 0.449 -0.874 RESID 115 (H): 0.801 ----- 0.668 0.374 1.477 -0.310 RESID 116 (F): -5.489 ----- 1.820 -0.503 -1.740 0.530 RESID 117 (T): 7.096 ----- -2.197 3.075 -31.791 -0.552 RESID 118 (G): -2.050 ----- ----- 1.845 ----- -0.721 RESID 121 (S): -4.772 ----- 0.176 -0.480 ----- 0.083 RESID 122 (Y): 3.677 ----- -1.077 -1.611 0.822 -1.718 RESID 123 (L): -1.843 ----- 0.704 0.108 -1.025 0.130 RESID 124 (I): -1.104 ----- 0.974 -0.254 -0.308 0.009 RESID 125 (R): 1.148 ----- 1.077 0.013 -0.607 -1.185 RESID 126 (I): 1.560 ----- 1.086 -2.469 -1.979 -0.330 RESID 127 (R): -1.062 ----- 0.975 0.182 -0.882 0.625 RESID 128 (A): 2.607 ----- 1.025 0.109 -1.075 -0.188 RESID 129 (A): 0.025 ----- 1.686 -0.197 -1.178 -0.187 RESID 130 (L): 0.685 ----- 0.993 -0.041 -1.235 -0.323 RESID 131 (K): 1.714 ----- 0.845 -0.747 -0.867 0.328 RESID 132 (K): 0.395 ----- -0.358 -0.108 -0.990 -0.398 RESID 133 (K): -0.052 ----- -1.624 -1.204 -0.889 -0.332 RESID 134 (N): -2.437 ----- 0.415 -0.134 -0.687 -0.137 RESID 135 (Y): -3.869 ----- 1.251 -1.947 1.724 -0.685 RESID 136 (K): -2.189 ----- -1.053 0.304 -1.656 0.490 RESID 137 (L): 3.252 ----- -0.652 -0.183 3.707 0.171 RESID 138 (N): 6.132 ----- -0.293 -0.603 -4.880 0.567 RESID 139 (Q): -1.795 ----- ----- -1.372 -2.672 0.311 RESID 140 (Y): 0.879 ----- ----- -1.190 -0.689 0.075 RESID 141 (G): -2.045 ----- ----- -0.581 ----- -0.818 RESID 142 (L): 3.074 ----- -2.765 -0.732 1.024 -0.668 RESID 143 (F): 4.808 ----- -1.184 -2.453 4.141 0.104 RESID 144 (K): 4.631 ----- -1.872 4.616 4.219 0.433 RESID 145 (N): 1.675 ----- 0.839 3.308 -3.396 0.081 RESID 146 (Q): 18.151 ----- 1.028 1.641 4.837 0.252 RESID 147 (T): 1.817 ----- -0.257 0.088 0.724 0.136 RESID 148 (L): -0.903 ----- ----- 0.085 -0.822 -0.258 RESID 149 (V): 7.004 ----- ----- 1.216 -1.603 -0.360 RESID 151 (L): 5.634 ----- ----- -0.082 5.025 -0.453 RESID 153 (I): -5.069 ----- 0.473 0.000 1.918 -0.414 RESID 154 (T): 0.339 ----- 0.025 -1.467 1.182 1.106 RESID 155 (T): -1.888 ----- ----- -0.678 1.831 0.136 RESID 157 (K): 0.530 ----- 0.228 -0.383 -0.480 -0.273 RESID 158 (E): 0.130 ----- -0.279 -0.562 0.607 -0.608 RESID 159 (L): -1.066 ----- -1.793 -0.153 -1.843 -0.566 RESID 160 (I): -0.302 ----- -0.810 -0.581 0.153 -0.594 RESID 161 (K): -1.246 ----- 1.996 -0.617 -1.277 -0.527 RESID 162 (E): 2.037 ----- 0.087 -0.388 -1.314 0.523 RESID 163 (L): 1.639 ----- -0.345 -0.555 -0.591 0.201 RESID 164 (G): -0.725 ----- 0.406 -0.501 ----- 0.169 RESID 165 (F): -0.573 ----- ----- -0.555 -1.776 -0.810 RESID 166 (T): 0.490 ----- ----- 0.356 0.397 0.252 RESID 168 (R): 4.995 ----- ----- -2.338 -1.237 -1.638 RESID 171 (K): -5.833 ----- -1.387 -1.468 0.227 -0.148 RESID 172 (K): -1.944 ----- -0.382 -2.083 -0.936 0.323 RESID 173 (R): 5.475 ----- -2.019 -0.217 0.685 -0.745 DATA CS_STAT_INFO N RMS: 3.276 ppm Count: 153 Average Difference: -0.080 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 131 Average Difference: -0.002 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 153 Average Difference: 0.245 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 3.246 ppm Count: 144 Average Difference: 1.005 +/- 3.098 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 153 Average Difference: 0.173 +/- 0.567 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 125.693 -2.881 RESID 2 (L): C 175.742 175.742 176.422 -0.680 RESID 2 (L): CA 54.134 54.134 53.725 0.409 RESID 2 (L): CB 42.842 42.842 44.998 -2.156 RESID 2 (L): H 8.756 8.756 8.608 0.148 RESID 3 (T): N 113.000 113.000 114.233 -1.233 RESID 3 (T): C 175.938 175.938 175.237 0.701 RESID 3 (T): CA 60.550 60.550 60.692 -0.142 RESID 3 (T): CB 70.781 70.781 70.462 0.319 RESID 3 (T): H 8.428 8.428 8.170 0.258 RESID 4 (L): N 122.531 122.531 123.416 -0.885 RESID 4 (L): C 178.463 178.463 178.579 -0.116 RESID 4 (L): CA 58.129 58.129 58.590 -0.461 RESID 4 (L): CB 39.534 39.534 42.027 -2.493 RESID 4 (L): H 7.731 7.731 7.942 -0.211 RESID 5 (I): N 115.505 115.505 117.597 -2.092 RESID 5 (I): C 178.573 178.573 177.844 0.729 RESID 5 (I): CA 63.738 63.738 64.370 -0.632 RESID 5 (I): CB 36.872 36.872 37.343 -0.471 RESID 5 (I): H 7.645 7.645 8.000 -0.355 RESID 6 (Q): N 121.626 121.626 119.410 2.216 RESID 6 (Q): C 179.014 179.014 178.575 0.439 RESID 6 (Q): CA 58.331 58.331 59.035 -0.704 RESID 6 (Q): CB 28.189 28.189 27.534 0.655 RESID 6 (Q): H 7.645 7.645 8.063 -0.418 RESID 7 (G): N 107.684 107.684 106.798 0.886 RESID 7 (G): C 174.749 174.749 176.218 -1.469 RESID 7 (G): CA 46.790 46.790 46.843 -0.053 RESID 7 (G): H 8.660 8.660 8.147 0.513 RESID 8 (K): N 120.942 120.942 122.488 -1.546 RESID 8 (K): C 179.455 179.455 178.638 0.817 RESID 8 (K): CA 59.905 59.905 59.953 -0.049 RESID 8 (K): CB 31.422 31.422 32.404 -0.982 RESID 8 (K): H 8.518 8.518 7.568 0.950 RESID 9 (K): N 120.710 120.710 119.705 1.005 RESID 9 (K): C 179.823 179.823 179.334 0.489 RESID 9 (K): CA 59.622 59.622 59.495 0.127 RESID 9 (K): CB 31.295 31.295 32.447 -1.151 RESID 9 (K): H 7.731 7.731 8.104 -0.373 RESID 10 (I): N 121.345 121.345 120.515 0.830 RESID 10 (I): C 177.789 177.789 178.300 -0.511 RESID 10 (I): CA 64.465 64.465 65.896 -1.431 RESID 10 (I): CB 36.365 36.365 38.281 -1.916 RESID 10 (I): H 7.711 7.711 8.285 -0.574 RESID 11 (V): N 120.258 120.258 120.237 0.021 RESID 11 (V): C 177.372 177.372 177.836 -0.464 RESID 11 (V): CA 67.451 67.451 67.228 0.223 RESID 11 (V): CB 30.534 30.534 31.558 -1.024 RESID 11 (V): H 7.918 7.918 8.421 -0.503 RESID 12 (N): N 116.971 116.971 117.780 -0.809 RESID 12 (N): C 177.445 177.445 177.770 -0.325 RESID 12 (N): CA 56.112 56.112 56.184 -0.072 RESID 12 (N): CB 37.633 37.633 38.512 -0.879 RESID 12 (N): H 7.993 7.993 8.630 -0.637 RESID 13 (H): N 120.258 120.258 119.506 0.752 RESID 13 (H): C 177.862 177.862 178.160 -0.298 RESID 13 (H): CA 59.098 59.098 58.065 1.033 RESID 13 (H): CB 31.232 31.232 30.571 0.661 RESID 13 (H): H 7.741 7.741 8.180 -0.439 RESID 14 (L): N 116.641 116.641 120.125 -3.484 RESID 14 (L): C 179.186 179.186 178.194 0.992 RESID 14 (L): CA 56.757 56.757 58.176 -1.419 RESID 14 (L): CB 41.119 41.119 41.661 -0.542 RESID 14 (L): H 8.221 8.221 8.512 -0.291 RESID 15 (R): N 115.957 115.957 114.895 1.062 RESID 15 (R): C 176.330 176.330 178.214 -1.884 RESID 15 (R): CA 59.703 59.703 58.685 1.018 RESID 15 (R): CB 29.077 29.077 30.330 -1.253 RESID 15 (R): H 7.968 7.968 8.389 -0.421 RESID 16 (S): N 109.395 109.395 115.605 -6.210 RESID 16 (S): C 176.024 176.024 175.047 0.977 RESID 16 (S): CA 57.282 57.282 60.370 -3.088 RESID 16 (S): CB 63.683 63.683 63.724 -0.041 RESID 16 (S): H 6.963 6.963 7.466 -0.503 RESID 17 (R): N 122.775 122.775 121.760 1.015 RESID 17 (R): C 174.590 174.590 174.011 0.579 RESID 17 (R): CA 56.273 56.273 54.982 1.291 RESID 17 (R): CB 31.802 31.802 30.311 1.491 RESID 17 (R): H 7.781 7.781 8.306 -0.525 RESID 18 (L): N 122.421 122.421 125.838 -3.417 RESID 18 (L): C 176.281 176.281 174.047 2.234 RESID 18 (L): CA 54.780 54.780 54.429 0.351 RESID 18 (L): CB 43.211 43.211 46.869 -3.658 RESID 18 (L): H 8.650 8.650 7.780 0.870 RESID 19 (A): N 126.441 126.441 126.965 -0.524 RESID 19 (A): C 173.904 173.904 174.850 -0.946 RESID 19 (A): CA 50.866 50.866 51.615 -0.749 RESID 19 (A): CB 22.865 22.865 22.287 0.578 RESID 19 (A): H 8.609 8.609 8.859 -0.250 RESID 20 (F): N 114.600 114.600 118.970 -4.370 RESID 20 (F): C 172.592 172.592 173.888 -1.296 RESID 20 (F): CA 55.789 55.789 54.966 0.823 RESID 20 (F): CB 41.689 41.689 42.664 -0.975 RESID 20 (F): H 8.801 8.801 9.147 -0.346 RESID 21 (E): N 122.873 122.873 123.075 -0.202 RESID 21 (E): C 174.872 174.872 175.264 -0.392 RESID 21 (E): CA 55.062 55.062 54.921 0.141 RESID 21 (E): CB 30.725 30.725 31.194 -0.469 RESID 21 (E): H 7.847 7.847 9.198 -1.351 RESID 22 (Y): N 126.270 126.270 126.572 -0.302 RESID 22 (Y): C 174.872 174.872 174.731 0.141 RESID 22 (Y): CA 55.748 55.748 56.488 -0.740 RESID 22 (Y): CB 40.105 40.105 40.800 -0.695 RESID 22 (Y): H 8.806 8.806 9.174 -0.368 RESID 23 (N): N 128.420 128.420 125.636 2.784 RESID 23 (N): C 175.435 175.435 175.065 0.370 RESID 23 (N): CA 53.005 53.005 53.680 -0.675 RESID 23 (N): CB 36.365 36.365 37.880 -1.515 RESID 23 (N): H 8.943 8.943 9.197 -0.254 RESID 24 (G): N 104.067 104.067 102.221 1.846 RESID 24 (G): C 173.707 173.707 173.859 -0.152 RESID 24 (G): CA 44.934 44.934 44.907 0.027 RESID 24 (G): H 8.534 8.534 8.121 0.413 RESID 25 (Q): N 120.038 120.038 120.050 -0.012 RESID 25 (Q): C 173.744 173.744 174.945 -1.201 RESID 25 (Q): CA 53.327 53.327 54.612 -1.285 RESID 25 (Q): CB 30.661 30.661 30.072 0.589 RESID 25 (Q): H 7.595 7.595 7.798 -0.203 RESID 26 (L): N 124.681 124.681 124.986 -0.305 RESID 26 (L): C 175.987 175.987 176.258 -0.271 RESID 26 (L): CA 54.013 54.013 54.402 -0.389 RESID 26 (L): CB 40.865 40.865 42.595 -1.730 RESID 26 (L): H 8.382 8.382 8.552 -0.170 RESID 27 (I): N 130.779 130.779 127.165 3.614 RESID 27 (I): C 175.215 175.215 174.281 0.934 RESID 27 (I): CA 59.259 59.259 59.686 -0.427 RESID 27 (I): CB 35.732 35.732 38.360 -2.628 RESID 27 (I): H 8.882 8.882 8.922 -0.040 RESID 28 (K): N 126.160 126.160 127.488 -1.328 RESID 28 (K): C 176.771 176.771 175.681 1.090 RESID 28 (K): CA 56.838 56.838 54.847 1.991 RESID 28 (K): CB 31.739 31.739 33.313 -1.575 RESID 28 (K): H 8.165 8.165 8.380 -0.215 RESID 29 (I): N 126.380 126.380 121.464 4.916 RESID 29 (I): C 175.877 175.877 173.922 1.955 RESID 29 (I): CA 60.308 60.308 60.447 -0.139 RESID 29 (I): CB 37.063 37.063 39.512 -2.449 RESID 29 (I): H 8.019 8.019 8.751 -0.732 RESID 30 (L): N 129.215 129.215 122.463 6.752 RESID 30 (L): C 178.867 178.867 178.083 0.784 RESID 30 (L): CA 54.619 54.619 53.361 1.258 RESID 30 (L): CB 40.865 40.865 45.729 -4.864 RESID 30 (L): H 8.917 8.917 8.316 0.601 RESID 31 (S): N 117.997 117.997 116.209 1.788 RESID 31 (S): C 177.396 177.396 175.648 1.748 RESID 31 (S): CA 61.236 61.236 60.865 0.371 RESID 31 (S): CB 62.035 62.035 63.217 -1.182 RESID 31 (S): H 8.594 8.594 8.884 -0.290 RESID 32 (K): N 116.189 116.189 119.452 -3.263 RESID 32 (K): C 176.244 176.244 176.971 -0.727 RESID 32 (K): CA 57.403 57.403 57.988 -0.585 RESID 32 (K): CB 30.281 30.281 32.484 -2.203 RESID 32 (K): H 8.029 8.029 8.166 -0.137 RESID 33 (N): N 119.061 119.061 116.396 2.665 RESID 33 (N): C 172.384 172.384 173.697 -1.313 RESID 33 (N): CA 52.157 52.157 53.853 -1.696 RESID 33 (N): CB 38.267 38.267 40.891 -2.623 RESID 33 (N): H 7.902 7.902 7.797 0.105 RESID 34 (I): N 120.038 120.038 119.926 0.112 RESID 34 (I): C 175.607 175.607 174.515 1.092 RESID 34 (I): CA 60.550 60.550 60.080 0.471 RESID 34 (I): CB 38.964 38.964 41.439 -2.475 RESID 34 (I): H 7.443 7.443 7.795 -0.352 RESID 35 (V): N 129.435 129.435 125.873 3.562 RESID 35 (V): C 175.386 175.386 174.483 0.903 RESID 35 (V): CA 60.026 60.026 60.261 -0.235 RESID 35 (V): CB 34.781 34.781 35.860 -1.079 RESID 35 (V): H 9.533 9.533 8.825 0.708 RESID 36 (A): N 130.571 130.571 129.571 1.000 RESID 36 (A): C 177.347 177.347 176.582 0.765 RESID 36 (A): CA 52.399 52.399 51.407 0.991 RESID 36 (A): CB 17.858 17.858 18.970 -1.112 RESID 36 (A): H 8.665 8.665 8.573 0.092 RESID 37 (V): N 115.395 115.395 121.867 -6.472 RESID 37 (V): C 174.455 174.455 176.380 -1.925 RESID 37 (V): CA 59.380 59.380 59.318 0.062 RESID 37 (V): CB 32.943 32.943 35.042 -2.099 RESID 37 (V): H 8.079 8.079 8.278 -0.199 RESID 38 (G): N 107.672 107.672 108.245 -0.573 RESID 38 (G): C 173.364 173.364 175.731 -2.367 RESID 38 (G): CA 46.185 46.185 46.235 -0.050 RESID 38 (G): H 7.579 7.579 8.276 -0.697 RESID 39 (S): N 121.052 121.052 119.821 1.231 RESID 39 (S): C 175.570 175.570 176.579 -1.009 RESID 39 (S): CA 61.801 61.801 61.959 -0.158 RESID 39 (S): CB 62.478 62.478 63.398 -0.920 RESID 39 (S): H 8.953 8.953 8.092 0.861 RESID 40 (L): N 121.553 121.553 121.082 0.471 RESID 40 (L): C 180.203 180.203 177.705 2.498 RESID 40 (L): CA 58.129 58.129 57.859 0.270 RESID 40 (L): CB 41.753 41.753 42.099 -0.346 RESID 40 (L): H 8.195 8.195 7.298 0.897 RESID 41 (R): N 121.956 121.956 116.605 5.351 RESID 41 (R): C 177.323 177.323 177.961 -0.638 RESID 41 (R): CA 58.331 58.331 57.934 0.397 RESID 41 (R): CB 28.443 28.443 30.036 -1.593 RESID 41 (R): H 6.873 6.873 7.363 -0.490 RESID 42 (R): N 114.600 114.600 116.536 -1.936 RESID 42 (R): C 172.911 172.911 175.812 -2.901 RESID 42 (R): CA 57.242 57.242 56.941 0.301 RESID 42 (R): CB 29.140 29.140 30.965 -1.825 RESID 42 (R): H 7.438 7.438 8.174 -0.736 RESID 43 (E): N 113.354 113.354 116.158 -2.804 RESID 43 (E): C 175.999 175.999 175.856 0.143 RESID 43 (E): CA 56.556 56.556 57.057 -0.501 RESID 43 (E): CB 25.337 25.337 27.589 -2.252 RESID 43 (E): H 7.564 7.564 8.164 -0.600 RESID 44 (E): N 119.696 119.696 122.607 -2.911 RESID 44 (E): C 175.423 175.423 177.621 -2.198 RESID 44 (E): CA 56.838 56.838 58.075 -1.237 RESID 44 (E): CB 28.696 28.696 30.326 -1.630 RESID 44 (E): H 7.261 7.261 8.660 -1.399 RESID 45 (K): N 117.435 117.435 116.488 0.947 RESID 45 (K): C 177.715 177.715 175.647 2.068 RESID 45 (K): CA 59.219 59.219 57.418 1.801 RESID 45 (K): CB 32.119 32.119 33.776 -1.657 RESID 45 (K): H 7.938 7.938 8.225 -0.287 RESID 46 (M): N 115.847 115.847 117.832 -1.985 RESID 46 (M): CA 52.520 52.520 53.782 -1.262 RESID 46 (M): CB 33.450 33.450 34.926 -1.476 RESID 46 (M): H 7.595 7.595 7.674 -0.079 RESID 47 (L): N 121.627 121.627 121.767 -0.140 RESID 47 (L): CA 53.126 53.126 54.313 -1.187 RESID 47 (L): CB 43.070 43.070 43.281 -0.211 RESID 47 (L): H 9.220 9.220 8.921 0.299 RESID 49 (D): N 117.093 117.093 118.203 -1.110 RESID 49 (D): C 173.340 173.340 174.245 -0.905 RESID 49 (D): CA 51.794 51.794 53.632 -1.838 RESID 49 (D): CB 43.006 43.006 44.450 -1.444 RESID 49 (D): H 7.761 7.761 7.533 0.228 RESID 50 (V): N 119.012 119.012 119.300 -0.288 RESID 50 (V): C 173.070 173.070 174.024 -0.954 RESID 50 (V): CA 61.842 61.842 60.442 1.400 RESID 50 (V): CB 32.563 32.563 32.860 -0.297 RESID 50 (V): H 8.089 8.089 8.352 -0.263 RESID 51 (D): N 127.064 127.064 125.966 1.098 RESID 51 (D): C 174.565 174.565 175.428 -0.863 RESID 51 (D): CA 52.157 52.157 52.840 -0.683 RESID 51 (D): CB 42.640 42.640 43.353 -0.713 RESID 51 (D): H 8.069 8.069 8.056 0.013 RESID 52 (L): N 121.627 121.627 120.032 1.595 RESID 52 (L): C 174.063 174.063 174.733 -0.670 RESID 52 (L): CA 52.682 52.682 53.501 -0.819 RESID 52 (L): CB 44.351 44.351 47.327 -2.976 RESID 52 (L): H 8.852 8.852 9.040 -0.188 RESID 53 (L): N 123.093 123.093 122.508 0.585 RESID 53 (L): CA 55.991 55.991 53.765 2.226 RESID 53 (L): CB 42.133 42.133 44.514 -2.381 RESID 53 (L): H 9.362 9.362 9.087 0.275 RESID 54 (I): N 123.777 123.777 126.560 -2.783 RESID 54 (I): CA 55.062 55.062 60.233 -5.171 RESID 54 (I): CB 33.070 33.070 37.851 -4.781 RESID 54 (I): H 8.907 8.907 9.450 -0.543 RESID 58 (E): N 114.710 114.710 117.575 -2.865 RESID 58 (E): CA 54.377 54.377 55.538 -1.161 RESID 58 (E): CB 31.422 31.422 33.125 -1.703 RESID 58 (E): H 6.716 6.716 7.421 -0.705 RESID 61 (L): N 115.957 115.957 120.360 -4.403 RESID 61 (L): C 178.512 178.512 178.091 0.421 RESID 61 (L): CA 54.780 54.780 57.144 -2.364 RESID 61 (L): CB 41.119 41.119 41.506 -0.387 RESID 61 (L): H 7.307 7.307 7.925 -0.618 RESID 62 (L): N 120.038 120.038 119.315 0.723 RESID 62 (L): C 177.874 177.874 178.785 -0.911 RESID 62 (L): CA 58.936 58.936 58.480 0.456 RESID 62 (L): CB 40.739 40.739 42.004 -1.265 RESID 62 (L): H 7.327 7.327 8.059 -0.732 RESID 63 (K): N 114.600 114.600 115.461 -0.861 RESID 63 (K): C 175.460 175.460 177.488 -2.028 RESID 63 (K): CA 57.564 57.564 58.608 -1.044 RESID 63 (K): CB 30.725 30.725 32.595 -1.870 RESID 63 (K): H 7.973 7.973 7.801 0.172 RESID 64 (H): N 115.273 115.273 116.092 -0.819 RESID 64 (H): CA 56.112 56.112 55.518 0.594 RESID 64 (H): CB 32.436 32.436 30.279 2.157 RESID 64 (H): H 7.544 7.544 7.578 -0.034 RESID 65 (V): N 118.682 118.682 118.285 0.397 RESID 65 (V): CA 66.038 66.038 62.591 3.447 RESID 65 (V): CB 30.027 30.027 32.249 -2.222 RESID 65 (V): H 6.787 6.787 7.104 -0.317 RESID 68 (N): N 112.108 112.108 118.185 -6.077 RESID 68 (N): C 174.884 174.884 173.937 0.947 RESID 68 (N): CA 51.027 51.027 52.394 -1.367 RESID 68 (N): CB 40.232 40.232 39.351 0.881 RESID 68 (N): H 7.009 7.009 8.322 -1.313 RESID 69 (I): N 123.325 123.325 123.515 -0.190 RESID 69 (I): C 174.394 174.394 175.523 -1.129 RESID 69 (I): CA 60.107 60.107 61.613 -1.506 RESID 69 (I): CB 38.267 38.267 38.589 -0.322 RESID 69 (I): H 7.150 7.150 8.238 -1.088 RESID 70 (R): N 126.722 126.722 127.710 -0.988 RESID 70 (R): C 174.590 174.590 174.428 0.162 RESID 70 (R): CA 53.247 53.247 54.629 -1.382 RESID 70 (R): CB 32.372 32.372 34.951 -2.579 RESID 70 (R): H 8.902 8.902 9.236 -0.334 RESID 71 (I): N 119.978 119.978 120.357 -0.379 RESID 71 (I): C 175.583 175.583 175.850 -0.267 RESID 71 (I): CA 59.824 59.824 59.793 0.031 RESID 71 (I): CB 37.760 37.760 40.048 -2.288 RESID 71 (I): H 7.491 7.491 8.757 -1.266 RESID 72 (K): N 128.530 128.530 125.139 3.391 RESID 72 (K): C 177.703 177.703 176.166 1.537 RESID 72 (K): CA 57.201 57.201 54.572 2.628 RESID 72 (K): CB 31.485 31.485 30.929 0.556 RESID 72 (K): H 8.523 8.523 8.508 0.015 RESID 73 (G): N 113.806 113.806 110.007 3.799 RESID 73 (G): C 173.781 173.781 172.883 0.898 RESID 73 (G): CA 45.822 45.822 45.176 0.646 RESID 73 (G): H 8.791 8.791 8.286 0.505 RESID 74 (L): N 120.490 120.490 118.194 2.296 RESID 74 (L): C 175.840 175.840 173.533 2.307 RESID 74 (L): CA 53.691 53.691 54.438 -0.747 RESID 74 (L): CB 44.161 44.161 45.264 -1.103 RESID 74 (L): H 7.393 7.393 7.234 0.159 RESID 75 (S): N 120.038 120.038 115.750 4.288 RESID 75 (S): C 173.205 173.205 173.355 -0.150 RESID 75 (S): CA 57.887 57.887 57.650 0.237 RESID 75 (S): CB 63.049 63.049 64.817 -1.768 RESID 75 (S): H 8.917 8.917 8.106 0.811 RESID 76 (F): N 119.586 119.586 117.533 2.053 RESID 76 (F): C 173.536 173.536 173.788 -0.252 RESID 76 (F): CA 55.426 55.426 56.335 -0.909 RESID 76 (F): CB 42.006 42.006 42.292 -0.286 RESID 76 (F): H 8.003 8.003 8.461 -0.458 RESID 77 (S): N 114.943 114.943 115.787 -0.844 RESID 77 (S): C 173.438 173.438 172.308 1.130 RESID 77 (S): CA 56.152 56.152 56.942 -0.790 RESID 77 (S): CB 65.204 65.204 65.822 -0.618 RESID 77 (S): H 8.907 8.907 8.724 0.183 RESID 78 (V): N 124.791 124.791 124.615 0.176 RESID 78 (V): CA 62.044 62.044 60.346 1.698 RESID 78 (V): CB 32.182 32.182 34.557 -2.375 RESID 78 (V): H 8.892 8.892 8.253 0.639 RESID 79 (K): N 129.667 129.667 128.917 0.750 RESID 79 (K): CA 56.192 56.192 53.914 2.278 RESID 79 (K): CB 32.372 32.372 35.056 -2.684 RESID 79 (K): H 9.049 9.049 8.848 0.201 RESID 82 (G): N 117.263 117.263 112.866 4.397 RESID 82 (G): C 171.710 171.710 174.289 -2.579 RESID 82 (G): CA 43.925 43.925 46.032 -2.107 RESID 82 (G): H 8.044 8.044 8.483 -0.439 RESID 83 (E): N 117.203 117.203 121.714 -4.511 RESID 83 (E): C 178.695 178.695 177.880 0.815 RESID 83 (E): CA 58.977 58.977 57.565 1.412 RESID 83 (E): CB 29.837 29.837 29.836 0.001 RESID 83 (E): H 8.296 8.296 8.422 -0.126 RESID 84 (R): N 113.818 113.818 119.038 -5.220 RESID 84 (R): C 175.877 175.877 175.146 0.731 RESID 84 (R): CA 53.731 53.731 55.035 -1.304 RESID 84 (R): CB 31.295 31.295 29.178 2.117 RESID 84 (R): H 8.342 8.342 7.890 0.452 RESID 85 (K): N 119.354 119.354 121.456 -2.102 RESID 85 (K): C 174.516 174.516 174.129 0.387 RESID 85 (K): CA 54.740 54.740 55.685 -0.945 RESID 85 (K): CB 34.844 34.844 34.981 -0.137 RESID 85 (K): H 6.822 6.822 7.607 -0.785 RESID 86 (C): N 125.928 125.928 124.117 1.811 RESID 86 (C): C 171.600 171.600 173.117 -1.517 RESID 86 (C): CA 55.627 55.627 58.026 -2.399 RESID 86 (C): CB 30.344 30.344 30.730 -0.386 RESID 86 (C): H 9.084 9.084 9.337 -0.253 RESID 87 (V): N 126.612 126.612 126.473 0.139 RESID 87 (V): C 174.431 174.431 173.660 0.771 RESID 87 (V): CA 61.317 61.317 59.992 1.325 RESID 87 (V): CB 33.196 33.196 33.519 -0.323 RESID 87 (V): H 8.705 8.705 9.026 -0.321 RESID 88 (L): N 127.748 127.748 124.180 3.568 RESID 88 (L): C 175.227 175.227 174.879 0.348 RESID 88 (L): CA 52.520 52.520 52.557 -0.037 RESID 88 (L): CB 44.605 44.605 45.611 -1.006 RESID 88 (L): H 9.417 9.417 8.777 0.640 RESID 89 (F): N 120.981 120.981 119.224 1.757 RESID 89 (F): C 176.906 176.906 176.091 0.815 RESID 89 (F): CA 55.587 55.587 56.279 -0.692 RESID 89 (F): CB 38.901 38.901 41.644 -2.743 RESID 89 (F): H 8.937 8.937 8.767 0.170 RESID 90 (I): N 119.928 119.928 118.375 1.553 RESID 90 (I): C 173.781 173.781 174.864 -1.083 RESID 90 (I): CA 58.654 58.654 59.883 -1.230 RESID 90 (I): CB 40.612 40.612 39.908 0.704 RESID 90 (I): H 9.230 9.230 9.019 0.211 RESID 91 (E): N 124.339 124.339 124.689 -0.350 RESID 91 (E): C 175.607 175.607 175.385 0.222 RESID 91 (E): CA 54.619 54.619 54.605 0.014 RESID 91 (E): CB 29.837 29.837 33.577 -3.740 RESID 91 (E): H 8.175 8.175 9.000 -0.825 RESID 92 (W): N 127.516 127.516 124.846 2.670 RESID 92 (W): C 175.203 175.203 176.354 -1.151 RESID 92 (W): CA 56.233 56.233 54.769 1.464 RESID 92 (W): CB 30.661 30.661 29.370 1.291 RESID 92 (W): H 9.306 9.306 8.695 0.611 RESID 93 (E): N 127.834 127.834 126.881 0.953 RESID 93 (E): C 175.668 175.668 176.376 -0.708 RESID 93 (E): CA 56.878 56.878 57.573 -0.695 RESID 93 (E): CB 26.034 26.034 28.370 -2.336 RESID 93 (E): H 8.796 8.796 9.287 -0.491 RESID 94 (K): N 108.931 108.931 112.309 -3.378 RESID 94 (K): C 175.423 175.423 175.757 -0.334 RESID 94 (K): CA 57.443 57.443 57.953 -0.510 RESID 94 (K): CB 28.633 28.633 31.159 -2.526 RESID 94 (K): H 8.498 8.498 8.628 -0.130 RESID 95 (K): N 121.737 121.737 120.658 1.079 RESID 95 (K): C 174.443 174.443 175.276 -0.833 RESID 95 (K): CA 54.417 54.417 56.582 -2.165 RESID 95 (K): CB 34.464 34.464 34.263 0.201 RESID 95 (K): H 7.761 7.761 7.781 -0.020 RESID 96 (T): N 116.067 116.067 116.156 -0.089 RESID 96 (T): C 174.296 174.296 173.750 0.546 RESID 96 (T): CA 61.115 61.115 61.228 -0.113 RESID 96 (T): CB 69.450 69.450 71.896 -2.446 RESID 96 (T): H 7.761 7.761 8.393 -0.632 RESID 97 (Y): N 124.229 124.229 124.342 -0.113 RESID 97 (Y): C 173.536 173.536 173.710 -0.174 RESID 97 (Y): CA 55.950 55.950 56.268 -0.318 RESID 97 (Y): CB 41.182 41.182 42.888 -1.706 RESID 97 (Y): H 9.018 9.018 9.324 -0.306 RESID 98 (Q): N 123.435 123.435 124.440 -1.005 RESID 98 (Q): C 173.266 173.266 174.220 -0.954 RESID 98 (Q): CA 55.143 55.143 55.946 -0.803 RESID 98 (Q): CB 29.013 29.013 28.756 0.257 RESID 98 (Q): H 8.781 8.781 9.215 -0.434 RESID 99 (L): N 130.119 130.119 127.269 2.850 RESID 99 (L): C 173.867 173.867 174.588 -0.721 RESID 99 (L): CA 52.520 52.520 53.384 -0.864 RESID 99 (L): CB 44.605 44.605 44.523 0.082 RESID 99 (L): H 9.104 9.104 8.718 0.386 RESID 100 (D): N 125.182 125.182 126.504 -1.322 RESID 100 (D): C 172.837 172.837 174.425 -1.588 RESID 100 (D): CA 51.754 51.754 53.817 -2.063 RESID 100 (D): CB 39.344 39.344 43.074 -3.730 RESID 100 (D): H 9.089 9.089 8.849 0.240 RESID 101 (L): N 121.174 121.174 126.926 -5.752 RESID 101 (L): C 174.529 174.529 175.544 -1.015 RESID 101 (L): CA 51.915 51.915 54.091 -2.176 RESID 101 (L): CB 43.908 43.908 44.984 -1.076 RESID 101 (L): H 8.458 8.458 9.313 -0.855 RESID 102 (F): N 119.464 119.464 124.285 -4.821 RESID 102 (F): C 176.293 176.293 174.996 1.297 RESID 102 (F): CA 54.054 54.054 55.273 -1.218 RESID 102 (F): CB 41.880 41.880 42.127 -0.247 RESID 102 (F): H 8.281 8.281 9.479 -1.198 RESID 103 (T): N 108.576 108.576 118.066 -9.490 RESID 103 (T): C 174.933 174.933 173.207 1.726 RESID 103 (T): CA 57.726 57.726 60.035 -2.309 RESID 103 (T): CB 71.288 71.288 69.159 2.130 RESID 103 (T): H 7.872 7.872 8.349 -0.477 RESID 104 (A): N 122.885 122.885 128.839 -5.954 RESID 104 (A): C 175.754 175.754 174.814 0.940 RESID 104 (A): CA 50.018 50.018 49.849 0.169 RESID 104 (A): CB 22.485 22.485 22.521 -0.036 RESID 104 (A): H 8.660 8.660 9.226 -0.566 RESID 105 (L): N 120.881 120.881 120.108 0.773 RESID 105 (L): C 179.504 179.504 178.103 1.401 RESID 105 (L): CA 53.247 53.247 54.521 -1.274 RESID 105 (L): CB 41.753 41.753 43.188 -1.435 RESID 105 (L): H 8.226 8.226 8.451 -0.225 RESID 106 (A): N 124.901 124.901 122.677 2.224 RESID 106 (A): C 181.269 181.269 179.577 1.692 RESID 106 (A): CA 56.313 56.313 54.748 1.565 RESID 106 (A): CB 17.224 17.224 19.129 -1.905 RESID 106 (A): H 8.392 8.392 8.454 -0.062 RESID 107 (E): N 116.409 116.409 117.673 -1.264 RESID 107 (E): C 177.764 177.764 177.505 0.259 RESID 107 (E): CA 58.533 58.533 58.947 -0.414 RESID 107 (E): CB 27.936 27.936 29.648 -1.712 RESID 107 (E): H 9.664 9.664 8.649 1.015 RESID 108 (E): N 116.189 116.189 116.248 -0.059 RESID 108 (E): CA 55.143 55.143 57.516 -2.373 RESID 108 (E): CB 29.837 29.837 29.120 0.716 RESID 108 (E): H 7.589 7.589 8.420 -0.831 RESID 109 (K): N 119.928 119.928 120.846 -0.918 RESID 109 (K): CA 62.851 62.851 61.383 1.468 RESID 109 (K): CB 30.471 30.471 30.837 -0.365 RESID 109 (K): H 7.514 7.514 7.554 -0.040 RESID 111 (Y): N 114.930 114.930 119.092 -4.162 RESID 111 (Y): C 179.504 179.504 177.823 1.681 RESID 111 (Y): CA 59.017 59.017 61.050 -2.034 RESID 111 (Y): CB 35.668 35.668 37.516 -1.848 RESID 111 (Y): H 6.393 6.393 8.499 -2.106 RESID 112 (A): N 124.901 124.901 121.890 3.011 RESID 112 (A): C 179.173 179.173 179.494 -0.321 RESID 112 (A): CA 54.901 54.901 55.550 -0.649 RESID 112 (A): CB 18.112 18.112 18.327 -0.215 RESID 112 (A): H 8.554 8.554 8.202 0.352 RESID 113 (I): N 119.464 119.464 119.927 -0.463 RESID 113 (I): C 178.499 178.499 177.681 0.818 RESID 113 (I): CA 66.281 66.281 64.079 2.203 RESID 113 (I): CB 37.316 37.316 37.893 -0.577 RESID 113 (I): H 8.680 8.680 7.617 1.063 RESID 114 (F): N 122.922 122.922 121.987 0.935 RESID 114 (F): C 178.217 178.217 178.187 0.030 RESID 114 (F): CA 61.559 61.559 59.619 1.940 RESID 114 (F): CB 39.471 39.471 38.552 0.919 RESID 114 (F): H 7.721 7.721 8.663 -0.942 RESID 115 (H): N 118.560 118.560 118.596 -0.036 RESID 115 (H): C 177.286 177.286 176.675 0.611 RESID 115 (H): CA 59.380 59.380 59.548 -0.168 RESID 115 (H): CB 31.865 31.865 30.309 1.556 RESID 115 (H): H 8.155 8.155 8.394 -0.239 RESID 116 (F): N 111.472 111.472 116.636 -5.164 RESID 116 (F): C 179.026 179.026 177.203 1.823 RESID 116 (F): CA 59.461 59.461 59.836 -0.375 RESID 116 (F): CB 37.189 37.189 38.909 -1.720 RESID 116 (F): H 8.564 8.564 7.954 0.610 RESID 117 (T): N 119.012 119.012 111.546 7.466 RESID 117 (T): C 172.935 172.935 175.426 -2.491 RESID 117 (T): CA 67.088 67.088 64.472 2.616 RESID 117 (T): CB 37.126 37.126 69.119 -31.993 RESID 117 (T): H 7.620 7.620 8.349 -0.729 RESID 118 (G): N 107.917 107.917 110.136 -2.219 RESID 118 (G): CA 44.167 44.167 42.407 1.760 RESID 118 (G): H 6.666 6.666 7.552 -0.886 RESID 121 (S): N 113.354 113.354 117.977 -4.623 RESID 121 (S): C 176.061 176.061 175.926 0.135 RESID 121 (S): CA 61.035 61.035 61.403 -0.368 RESID 121 (S): H 8.322 8.322 8.363 -0.041 RESID 122 (Y): N 124.681 124.681 121.844 2.837 RESID 122 (Y): C 176.293 176.293 177.217 -0.924 RESID 122 (Y): CA 59.057 59.057 59.894 -0.837 RESID 122 (Y): CB 38.711 38.711 37.834 0.877 RESID 122 (Y): H 6.514 6.514 8.375 -1.861 RESID 123 (L): N 117.997 117.997 120.161 -2.164 RESID 123 (L): C 179.774 179.774 178.998 0.776 RESID 123 (L): CA 56.878 56.878 56.547 0.331 RESID 123 (L): CB 39.978 39.978 40.886 -0.908 RESID 123 (L): H 7.428 7.428 7.357 0.071 RESID 124 (I): N 119.012 119.012 120.741 -1.729 RESID 124 (I): C 178.830 178.830 178.110 0.720 RESID 124 (I): CA 65.151 65.151 65.305 -0.154 RESID 124 (I): CB 37.063 37.063 37.222 -0.159 RESID 124 (I): H 8.453 8.453 8.453 -0.000 RESID 125 (R): N 121.174 121.174 119.261 1.913 RESID 125 (R): C 179.762 179.762 179.029 0.733 RESID 125 (R): CA 59.057 59.057 58.057 1.000 RESID 125 (R): CB 28.950 28.950 29.429 -0.479 RESID 125 (R): H 7.004 7.004 8.117 -1.113 RESID 126 (I): N 122.299 122.299 120.717 1.582 RESID 126 (I): C 178.352 178.352 177.751 0.601 RESID 126 (I): CA 62.205 62.205 64.708 -2.503 RESID 126 (I): CB 35.415 35.415 36.987 -1.572 RESID 126 (I): H 7.579 7.579 8.055 -0.476 RESID 127 (R): N 119.354 119.354 119.916 -0.562 RESID 127 (R): C 179.786 179.786 178.905 0.881 RESID 127 (R): CA 59.986 59.986 59.900 0.086 RESID 127 (R): CB 29.330 29.330 30.108 -0.778 RESID 127 (R): H 8.715 8.715 8.055 0.660 RESID 128 (A): N 122.873 122.873 120.720 2.153 RESID 128 (A): C 180.325 180.325 179.386 0.939 RESID 128 (A): CA 54.740 54.740 54.616 0.124 RESID 128 (A): CB 17.161 17.161 18.262 -1.101 RESID 128 (A): H 7.978 7.978 8.090 -0.112 RESID 129 (A): N 121.846 121.846 121.933 -0.087 RESID 129 (A): C 181.539 181.539 179.885 1.654 RESID 129 (A): CA 54.498 54.498 54.824 -0.326 RESID 129 (A): CB 17.478 17.478 18.664 -1.186 RESID 129 (A): H 7.519 7.519 8.111 -0.592 RESID 130 (L): N 119.134 119.134 118.358 0.776 RESID 130 (L): C 179.909 179.909 178.948 0.961 RESID 130 (L): CA 56.999 56.999 57.147 -0.147 RESID 130 (L): CB 40.422 40.422 41.685 -1.263 RESID 130 (L): H 8.296 8.296 8.697 -0.401 RESID 131 (K): N 122.299 122.299 120.231 2.068 RESID 131 (K): C 180.289 180.289 179.518 0.771 RESID 131 (K): CA 59.017 59.017 59.604 -0.587 RESID 131 (K): CB 31.232 31.232 32.089 -0.857 RESID 131 (K): H 8.281 8.281 7.911 0.370 RESID 132 (K): N 118.743 118.743 118.555 0.188 RESID 132 (K): C 177.482 177.482 177.852 -0.370 RESID 132 (K): CA 58.492 58.492 58.568 -0.076 RESID 132 (K): CB 31.232 31.232 32.375 -1.143 RESID 132 (K): H 7.317 7.317 7.622 -0.305 RESID 133 (K): N 117.093 117.093 117.007 0.086 RESID 133 (K): C 174.614 174.614 176.111 -1.497 RESID 133 (K): CA 54.780 54.780 55.930 -1.150 RESID 133 (K): CB 32.182 32.182 32.840 -0.658 RESID 133 (K): H 7.327 7.327 7.626 -0.299 RESID 134 (N): N 113.012 113.012 115.254 -2.242 RESID 134 (N): C 173.965 173.965 173.348 0.617 RESID 134 (N): CA 54.296 54.296 54.002 0.294 RESID 134 (N): CB 36.175 36.175 37.777 -1.602 RESID 134 (N): H 7.938 7.938 7.905 0.033 RESID 135 (Y): N 115.725 115.725 118.977 -3.252 RESID 135 (Y): C 176.342 176.342 174.788 1.554 RESID 135 (Y): CA 55.668 55.668 57.267 -1.599 RESID 135 (Y): CB 41.563 41.563 40.901 0.662 RESID 135 (Y): H 7.741 7.741 8.379 -0.638 RESID 136 (K): N 122.641 122.641 124.106 -1.465 RESID 136 (K): C 173.475 173.475 174.439 -0.964 RESID 136 (K): CA 54.901 54.901 54.465 0.437 RESID 136 (K): CB 34.718 34.718 36.887 -2.169 RESID 136 (K): H 9.296 9.296 8.827 0.469 RESID 137 (L): N 127.284 127.284 122.933 4.351 RESID 137 (L): C 175.423 175.423 176.499 -1.076 RESID 137 (L): CA 53.126 53.126 53.183 -0.057 RESID 137 (L): CB 45.746 45.746 42.114 3.632 RESID 137 (L): H 8.776 8.776 8.544 0.232 RESID 138 (N): N 125.818 125.818 119.759 6.059 RESID 138 (N): C 174.933 174.933 175.697 -0.764 RESID 138 (N): CA 52.117 52.117 52.508 -0.391 RESID 138 (N): CB 37.506 37.506 41.759 -4.253 RESID 138 (N): H 8.811 8.811 8.158 0.653 RESID 139 (Q): N 116.861 116.861 119.743 -2.882 RESID 139 (Q): CA 56.838 56.838 58.594 -1.756 RESID 139 (Q): CB 25.717 25.717 28.727 -3.010 RESID 139 (Q): H 9.220 9.220 8.811 0.409 RESID 140 (Y): N 120.600 120.600 117.857 2.743 RESID 140 (Y): CA 56.757 56.757 57.135 -0.377 RESID 140 (Y): CB 37.570 37.570 38.015 -0.445 RESID 140 (Y): H 8.549 8.549 7.636 0.913 RESID 141 (G): N 105.986 105.986 108.408 -2.422 RESID 141 (G): CA 43.844 43.844 44.469 -0.625 RESID 141 (G): H 7.186 7.186 8.044 -0.858 RESID 142 (L): N 120.038 120.038 116.869 3.169 RESID 142 (L): C 173.340 173.340 176.199 -2.859 RESID 142 (L): CA 52.520 52.520 53.479 -0.959 RESID 142 (L): CB 44.351 44.351 43.201 1.150 RESID 142 (L): H 7.539 7.539 8.291 -0.752 RESID 143 (F): N 124.229 124.229 120.379 3.850 RESID 143 (F): C 173.977 173.977 175.155 -1.178 RESID 143 (F): CA 52.641 52.641 54.876 -2.235 RESID 143 (F): CB 44.668 44.668 40.286 4.382 RESID 143 (F): H 9.084 9.084 9.051 0.033 RESID 144 (K): N 127.858 127.858 122.696 5.162 RESID 144 (K): C 175.092 175.092 176.676 -1.584 RESID 144 (K): CA 58.856 58.856 54.367 4.489 RESID 144 (K): CB 38.584 38.584 34.484 4.100 RESID 144 (K): H 9.281 9.281 8.801 0.480 RESID 145 (N): N 128.188 128.188 126.343 1.845 RESID 145 (N): C 175.779 175.779 174.667 1.112 RESID 145 (N): CA 57.726 57.726 54.454 3.272 RESID 145 (N): CB 34.654 34.654 37.792 -3.138 RESID 145 (N): H 9.205 9.205 9.032 0.173 RESID 146 (Q): N 129.655 129.655 112.306 17.349 RESID 146 (Q): C 175.399 175.399 174.461 0.938 RESID 146 (Q): CA 58.815 58.815 57.263 1.552 RESID 146 (Q): CB 32.626 32.626 27.888 4.738 RESID 146 (Q): H 8.983 8.983 8.781 0.202 RESID 147 (T): N 117.936 117.936 115.328 2.608 RESID 147 (T): C 173.254 173.254 173.354 -0.100 RESID 147 (T): CA 61.721 61.721 61.373 0.348 RESID 147 (T): CB 70.274 70.274 69.717 0.557 RESID 147 (T): H 8.029 8.029 7.901 0.128 RESID 148 (L): N 130.681 130.681 131.421 -0.740 RESID 148 (L): CA 55.466 55.466 55.298 0.168 RESID 148 (L): CB 41.689 41.689 42.704 -1.015 RESID 148 (L): H 8.635 8.635 8.835 -0.200 RESID 149 (V): N 130.803 130.803 128.679 2.124 RESID 149 (V): CA 59.178 59.178 58.136 1.042 RESID 149 (V): CB 31.675 31.675 35.318 -3.643 RESID 149 (V): H 8.968 8.968 9.337 -0.369 RESID 151 (L): N 124.290 124.290 118.018 6.272 RESID 151 (L): CA 54.013 54.013 53.958 0.055 RESID 151 (L): CB 44.098 44.098 39.135 4.963 RESID 151 (L): H 7.872 7.872 8.354 -0.482 RESID 153 (I): N 114.943 114.943 119.056 -4.113 RESID 153 (I): C 175.877 175.877 174.940 0.937 RESID 153 (I): CA 58.694 58.694 58.757 -0.063 RESID 153 (I): CB 41.689 41.689 40.245 1.444 RESID 153 (I): H 7.125 7.125 7.490 -0.365 RESID 154 (T): N 111.766 111.766 109.141 2.625 RESID 154 (T): C 174.945 174.945 174.415 0.530 RESID 154 (T): CA 62.124 62.124 63.151 -1.027 RESID 154 (T): CB 70.718 70.718 69.613 1.105 RESID 154 (T): H 9.286 9.286 8.202 1.084 RESID 155 (T): N 111.766 111.766 114.235 -2.469 RESID 155 (T): CA 58.936 58.936 59.860 -0.924 RESID 155 (T): CB 72.683 72.683 72.349 0.334 RESID 155 (T): H 7.645 7.645 7.610 0.035 RESID 157 (K): N 119.464 119.464 118.878 0.586 RESID 157 (K): C 178.781 178.781 178.768 0.013 RESID 157 (K): CA 60.026 60.026 59.951 0.075 RESID 157 (K): CB 31.422 31.422 31.935 -0.513 RESID 157 (K): H 8.175 8.175 8.219 -0.044 RESID 158 (E): N 118.340 118.340 118.828 -0.488 RESID 158 (E): C 178.867 178.867 179.102 -0.235 RESID 158 (E): CA 58.492 58.492 59.285 -0.793 RESID 158 (E): CB 29.330 29.330 28.680 0.650 RESID 158 (E): H 7.519 7.519 8.115 -0.596 RESID 159 (L): N 120.710 120.710 121.475 -0.765 RESID 159 (L): C 176.526 176.526 178.259 -1.733 RESID 159 (L): CA 58.170 58.170 58.325 -0.155 RESID 159 (L): CB 39.915 39.915 41.748 -1.833 RESID 159 (L): H 7.524 7.524 7.907 -0.383 RESID 160 (I): N 118.217 118.217 118.351 -0.134 RESID 160 (I): C 177.213 177.213 178.121 -0.908 RESID 160 (I): CA 65.030 65.030 65.519 -0.489 RESID 160 (I): CB 37.506 37.506 37.222 0.284 RESID 160 (I): H 7.741 7.741 7.976 -0.235 RESID 161 (K): N 118.450 118.450 119.775 -1.325 RESID 161 (K): C 180.999 180.999 179.893 1.106 RESID 161 (K): CA 58.815 58.815 59.270 -0.455 RESID 161 (K): CB 30.978 30.978 32.210 -1.232 RESID 161 (K): H 7.382 7.382 7.952 -0.570 RESID 162 (E): N 121.846 121.846 121.655 0.191 RESID 162 (E): C 178.818 178.818 178.363 0.455 RESID 162 (E): CA 58.049 58.049 58.993 -0.944 RESID 162 (E): CB 27.936 27.936 29.515 -1.579 RESID 162 (E): H 8.210 8.210 7.996 0.214 RESID 163 (L): N 116.751 116.751 113.117 3.634 RESID 163 (L): C 176.784 176.784 176.993 -0.209 RESID 163 (L): CA 55.022 55.022 54.722 0.300 RESID 163 (L): CB 41.309 41.309 41.277 0.032 RESID 163 (L): H 7.796 7.796 7.593 0.203 RESID 164 (G): N 104.849 104.849 106.462 -1.613 RESID 164 (G): C 174.492 174.492 173.906 0.586 RESID 164 (G): CA 44.732 44.732 45.171 -0.439 RESID 164 (G): H 7.589 7.589 7.505 0.084 RESID 165 (F): N 118.902 118.902 118.677 0.225 RESID 165 (F): CA 55.668 55.668 56.117 -0.449 RESID 165 (F): CB 40.485 40.485 42.703 -2.218 RESID 165 (F): H 7.251 7.251 8.041 -0.790 RESID 166 (T): N 117.093 117.093 116.250 0.843 RESID 166 (T): CA 62.245 62.245 60.148 2.097 RESID 166 (T): CB 69.323 69.323 69.845 -0.522 RESID 166 (T): H 8.407 8.407 8.371 0.036 RESID 168 (R): N 127.431 127.431 120.391 7.040 RESID 168 (R): CA 52.238 52.238 54.010 -1.772 RESID 168 (R): CB 31.992 31.992 33.775 -1.783 RESID 168 (R): H 7.160 7.160 8.327 -1.167 RESID 171 (K): N 113.574 113.574 118.144 -4.570 RESID 171 (K): C 176.416 176.416 177.907 -1.491 RESID 171 (K): CA 57.605 57.605 59.051 -1.446 RESID 171 (K): CB 31.929 31.929 31.946 -0.017 RESID 171 (K): H 8.210 8.210 8.469 -0.259 RESID 172 (K): N 117.313 117.313 117.795 -0.482 RESID 172 (K): C 175.717 175.717 176.366 -0.649 RESID 172 (K): CA 54.175 54.175 56.631 -2.456 RESID 172 (K): CB 31.612 31.612 32.579 -0.967 RESID 172 (K): H 7.761 7.761 7.570 0.191 RESID 173 (R): N 122.056 122.056 115.220 6.836 RESID 173 (R): C 172.850 172.850 175.415 -2.565 RESID 173 (R): CA 56.878 56.878 57.300 -0.422 RESID 173 (R): CB 28.506 28.506 28.609 -0.103 RESID 173 (R): H 6.885 6.885 7.241 -0.356 N HA C CA CB H RESID 3 (T): -1.233 ----- 0.701 -0.142 0.319 0.258 RESID 4 (L): -0.885 ----- -0.116 -0.461 -2.493 -0.211 RESID 5 (I): -2.092 ----- 0.729 -0.632 -0.471 -0.355 RESID 6 (Q): 2.216 ----- 0.439 -0.704 0.655 -0.418 RESID 7 (G): 0.886 ----- -1.469 -0.053 ----- 0.513 RESID 8 (K): -1.546 ----- 0.817 -0.049 -0.982 0.950 RESID 9 (K): 1.005 ----- 0.489 0.127 -1.151 -0.373 RESID 10 (I): 0.830 ----- -0.511 -1.431 -1.916 -0.574 RESID 11 (V): 0.021 ----- -0.464 0.223 -1.024 -0.503 RESID 12 (N): -0.809 ----- -0.325 -0.072 -0.879 -0.637 RESID 13 (H): 0.752 ----- -0.298 1.033 0.661 -0.439 RESID 14 (L): -3.484 ----- 0.992 -1.419 -0.542 -0.291 RESID 15 (R): 1.062 ----- -1.884 1.018 -1.253 -0.421 RESID 16 (S): -6.210 ----- 0.977 -3.088 -0.041 -0.503 RESID 17 (R): 1.015 ----- 0.579 1.291 1.491 -0.525 RESID 18 (L): -3.417 ----- 2.234 0.351 -3.658 0.870 RESID 19 (A): -0.524 ----- -0.946 -0.749 0.578 -0.250 RESID 20 (F): -4.370 ----- -1.296 0.823 -0.975 -0.346 RESID 21 (E): -0.202 ----- -0.392 0.141 -0.469 -1.351 RESID 22 (Y): -0.302 ----- 0.141 -0.740 -0.695 -0.368 RESID 23 (N): 2.784 ----- 0.370 -0.675 -1.515 -0.254 RESID 24 (G): 1.846 ----- -0.152 0.027 ----- 0.413 RESID 25 (Q): -0.012 ----- -1.201 -1.285 0.589 -0.203 RESID 26 (L): -0.305 ----- -0.271 -0.389 -1.730 -0.170 RESID 27 (I): 3.614 ----- 0.934 -0.427 -2.628 -0.040 RESID 28 (K): -1.328 ----- 1.090 1.991 -1.575 -0.215 RESID 29 (I): 4.916 ----- 1.955 -0.139 -2.449 -0.732 RESID 30 (L): 6.752 ----- 0.784 1.258 -4.864 0.601 RESID 31 (S): 1.788 ----- 1.748 0.371 -1.182 -0.290 RESID 32 (K): -3.263 ----- -0.727 -0.585 -2.203 -0.137 RESID 33 (N): 2.665 ----- -1.313 -1.696 -2.623 0.105 RESID 34 (I): 0.112 ----- 1.092 0.471 -2.475 -0.352 RESID 35 (V): 3.562 ----- 0.903 -0.235 -1.079 0.708 RESID 36 (A): 1.000 ----- 0.765 0.991 -1.112 0.092 RESID 37 (V): -6.472 ----- -1.925 0.062 -2.099 -0.199 RESID 38 (G): -0.573 ----- -2.367 -0.050 ----- -0.697 RESID 39 (S): 1.231 ----- -1.009 -0.158 -0.920 0.861 RESID 40 (L): 0.471 ----- 2.498 0.270 -0.346 0.897 RESID 41 (R): 5.351 ----- -0.638 0.397 -1.593 -0.490 RESID 42 (R): -1.936 ----- -2.901 0.301 -1.825 -0.736 RESID 43 (E): -2.804 ----- 0.143 -0.501 -2.252 -0.600 RESID 44 (E): -2.911 ----- -2.198 -1.237 -1.630 -1.399 RESID 45 (K): 0.947 ----- 2.068 1.801 -1.657 -0.287 RESID 46 (M): -1.985 ----- ----- -1.262 -1.476 -0.079 RESID 47 (L): -0.140 ----- ----- -1.187 -0.211 0.299 RESID 49 (D): -1.110 ----- -0.905 -1.838 -1.444 0.228 RESID 50 (V): -0.288 ----- -0.954 1.400 -0.297 -0.263 RESID 51 (D): 1.098 ----- -0.863 -0.683 -0.713 0.013 RESID 52 (L): 1.595 ----- -0.670 -0.819 -2.976 -0.188 RESID 53 (L): 0.585 ----- ----- 2.226 -2.381 0.275 RESID 54 (I): -2.783 ----- ----- -5.171 -4.781 -0.543 RESID 58 (E): -2.865 ----- ----- -1.161 -1.703 -0.705 RESID 61 (L): -4.403 ----- 0.421 -2.364 -0.387 -0.618 RESID 62 (L): 0.723 ----- -0.911 0.456 -1.265 -0.732 RESID 63 (K): -0.861 ----- -2.028 -1.044 -1.870 0.172 RESID 64 (H): -0.819 ----- ----- 0.594 2.157 -0.034 RESID 65 (V): 0.397 ----- ----- 3.447 -2.222 -0.317 RESID 68 (N): -6.077 ----- 0.947 -1.367 0.881 -1.313 RESID 69 (I): -0.190 ----- -1.129 -1.506 -0.322 -1.088 RESID 70 (R): -0.988 ----- 0.162 -1.382 -2.579 -0.334 RESID 71 (I): -0.379 ----- -0.267 0.031 -2.288 -1.266 RESID 72 (K): 3.391 ----- 1.537 2.628 0.556 0.015 RESID 73 (G): 3.799 ----- 0.898 0.646 ----- 0.505 RESID 74 (L): 2.296 ----- 2.307 -0.747 -1.103 0.159 RESID 75 (S): 4.288 ----- -0.150 0.237 -1.768 0.811 RESID 76 (F): 2.053 ----- -0.252 -0.909 -0.286 -0.458 RESID 77 (S): -0.844 ----- 1.130 -0.790 -0.618 0.183 RESID 78 (V): 0.176 ----- ----- 1.698 -2.375 0.639 RESID 79 (K): 0.750 ----- ----- 2.278 -2.684 0.201 RESID 82 (G): 4.397 ----- -2.579 -2.107 ----- -0.439 RESID 83 (E): -4.511 ----- 0.815 1.412 0.001 -0.126 RESID 84 (R): -5.220 ----- 0.731 -1.304 2.117 0.452 RESID 85 (K): -2.102 ----- 0.387 -0.945 -0.137 -0.785 RESID 86 (C): 1.811 ----- -1.517 -2.399 -0.386 -0.253 RESID 87 (V): 0.139 ----- 0.771 1.325 -0.323 -0.321 RESID 88 (L): 3.568 ----- 0.348 -0.037 -1.006 0.640 RESID 89 (F): 1.757 ----- 0.815 -0.692 -2.743 0.170 RESID 90 (I): 1.553 ----- -1.083 -1.230 0.704 0.211 RESID 91 (E): -0.350 ----- 0.222 0.014 -3.740 -0.825 RESID 92 (W): 2.670 ----- -1.151 1.464 1.291 0.611 RESID 93 (E): 0.953 ----- -0.708 -0.695 -2.336 -0.491 RESID 94 (K): -3.378 ----- -0.334 -0.510 -2.526 -0.130 RESID 95 (K): 1.079 ----- -0.833 -2.165 0.201 -0.020 RESID 96 (T): -0.089 ----- 0.546 -0.113 -2.446 -0.632 RESID 97 (Y): -0.113 ----- -0.174 -0.318 -1.706 -0.306 RESID 98 (Q): -1.005 ----- -0.954 -0.803 0.257 -0.434 RESID 99 (L): 2.850 ----- -0.721 -0.864 0.082 0.386 RESID 100 (D): -1.322 ----- -1.588 -2.063 -3.730 0.240 RESID 101 (L): -5.752 ----- -1.015 -2.176 -1.076 -0.855 RESID 102 (F): -4.821 ----- 1.297 -1.218 -0.247 -1.198 RESID 103 (T): -9.490 ----- 1.726 -2.309 2.130 -0.477 RESID 104 (A): -5.954 ----- 0.940 0.169 -0.036 -0.566 RESID 105 (L): 0.773 ----- 1.401 -1.274 -1.435 -0.225 RESID 106 (A): 2.224 ----- 1.692 1.565 -1.905 -0.062 RESID 107 (E): -1.264 ----- 0.259 -0.414 -1.712 1.015 RESID 108 (E): -0.059 ----- ----- -2.373 0.716 -0.831 RESID 109 (K): -0.918 ----- ----- 1.468 -0.365 -0.040 RESID 111 (Y): -4.162 ----- 1.681 -2.034 -1.848 -2.106 RESID 112 (A): 3.011 ----- -0.321 -0.649 -0.215 0.352 RESID 113 (I): -0.463 ----- 0.818 2.203 -0.577 1.063 RESID 114 (F): 0.935 ----- 0.030 1.940 0.919 -0.942 RESID 115 (H): -0.036 ----- 0.611 -0.168 1.556 -0.239 RESID 116 (F): -5.164 ----- 1.823 -0.375 -1.720 0.610 RESID 117 (T): 7.466 ----- -2.491 2.616 -31.993 -0.729 RESID 118 (G): -2.219 ----- ----- 1.760 ----- -0.886 RESID 121 (S): -4.623 ----- 0.135 -0.368 ----- -0.041 RESID 122 (Y): 2.837 ----- -0.924 -0.837 0.877 -1.861 RESID 123 (L): -2.164 ----- 0.776 0.331 -0.908 0.071 RESID 124 (I): -1.729 ----- 0.720 -0.154 -0.159 -0.000 RESID 125 (R): 1.913 ----- 0.733 1.000 -0.479 -1.113 RESID 126 (I): 1.582 ----- 0.601 -2.503 -1.572 -0.476 RESID 127 (R): -0.562 ----- 0.881 0.086 -0.778 0.660 RESID 128 (A): 2.153 ----- 0.939 0.124 -1.101 -0.112 RESID 129 (A): -0.087 ----- 1.654 -0.326 -1.186 -0.592 RESID 130 (L): 0.776 ----- 0.961 -0.147 -1.263 -0.401 RESID 131 (K): 2.068 ----- 0.771 -0.587 -0.857 0.370 RESID 132 (K): 0.188 ----- -0.370 -0.076 -1.143 -0.305 RESID 133 (K): 0.086 ----- -1.497 -1.150 -0.658 -0.299 RESID 134 (N): -2.242 ----- 0.617 0.294 -1.602 0.033 RESID 135 (Y): -3.252 ----- 1.554 -1.599 0.662 -0.638 RESID 136 (K): -1.465 ----- -0.964 0.437 -2.169 0.469 RESID 137 (L): 4.351 ----- -1.076 -0.057 3.632 0.232 RESID 138 (N): 6.059 ----- -0.764 -0.391 -4.253 0.653 RESID 139 (Q): -2.882 ----- ----- -1.756 -3.010 0.409 RESID 140 (Y): 2.743 ----- ----- -0.377 -0.445 0.913 RESID 141 (G): -2.422 ----- ----- -0.625 ----- -0.858 RESID 142 (L): 3.169 ----- -2.859 -0.959 1.150 -0.752 RESID 143 (F): 3.850 ----- -1.178 -2.235 4.382 0.033 RESID 144 (K): 5.162 ----- -1.584 4.489 4.100 0.480 RESID 145 (N): 1.845 ----- 1.112 3.272 -3.138 0.173 RESID 146 (Q): 17.349 ----- 0.938 1.552 4.738 0.202 RESID 147 (T): 2.608 ----- -0.100 0.348 0.557 0.128 RESID 148 (L): -0.740 ----- ----- 0.168 -1.015 -0.200 RESID 149 (V): 2.124 ----- ----- 1.042 -3.643 -0.369 RESID 151 (L): 6.272 ----- ----- 0.055 4.963 -0.482 RESID 153 (I): -4.113 ----- 0.937 -0.063 1.444 -0.365 RESID 154 (T): 2.625 ----- 0.530 -1.027 1.105 1.084 RESID 155 (T): -2.469 ----- ----- -0.924 0.334 0.035 RESID 157 (K): 0.586 ----- 0.013 0.075 -0.513 -0.044 RESID 158 (E): -0.488 ----- -0.235 -0.793 0.650 -0.596 RESID 159 (L): -0.765 ----- -1.733 -0.155 -1.833 -0.383 RESID 160 (I): -0.134 ----- -0.908 -0.489 0.284 -0.235 RESID 161 (K): -1.325 ----- 1.106 -0.455 -1.232 -0.570 RESID 162 (E): 0.191 ----- 0.455 -0.944 -1.579 0.214 RESID 163 (L): 3.634 ----- -0.209 0.300 0.032 0.203 RESID 164 (G): -1.613 ----- 0.586 -0.439 ----- 0.084 RESID 165 (F): 0.225 ----- ----- -0.449 -2.218 -0.790 RESID 166 (T): 0.843 ----- ----- 2.097 -0.522 0.036 RESID 168 (R): 7.040 ----- ----- -1.772 -1.783 -1.167 RESID 171 (K): -4.570 ----- -1.491 -1.446 -0.017 -0.259 RESID 172 (K): -0.482 ----- -0.649 -2.456 -0.967 0.191 RESID 173 (R): 6.836 ----- -2.565 -0.422 -0.103 -0.356 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 153 Average Difference: -0.147 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 131 Average Difference: 0.023 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 153 Average Difference: 0.221 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 3.249 ppm Count: 144 Average Difference: 1.040 +/- 3.089 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 153 Average Difference: 0.177 +/- 0.568 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 121.300 1.512 RESID 2 (L): C 175.742 175.742 175.786 -0.044 RESID 2 (L): CA 54.134 54.134 54.243 -0.109 RESID 2 (L): CB 42.842 42.842 44.656 -1.814 RESID 2 (L): H 8.756 8.756 8.442 0.314 RESID 3 (T): N 113.000 113.000 112.202 0.798 RESID 3 (T): C 175.938 175.938 175.662 0.276 RESID 3 (T): CA 60.550 60.550 60.496 0.054 RESID 3 (T): CB 70.781 70.781 69.944 0.838 RESID 3 (T): H 8.428 8.428 8.115 0.313 RESID 4 (L): N 122.531 122.531 122.968 -0.437 RESID 4 (L): C 178.463 178.463 178.437 0.026 RESID 4 (L): CA 58.129 58.129 58.855 -0.725 RESID 4 (L): CB 39.534 39.534 42.001 -2.467 RESID 4 (L): H 7.731 7.731 8.066 -0.335 RESID 5 (I): N 115.505 115.505 116.785 -1.280 RESID 5 (I): C 178.573 178.573 177.896 0.677 RESID 5 (I): CA 63.738 63.738 64.675 -0.937 RESID 5 (I): CB 36.872 36.872 37.331 -0.459 RESID 5 (I): H 7.645 7.645 7.978 -0.333 RESID 6 (Q): N 121.626 121.626 119.455 2.171 RESID 6 (Q): C 179.014 179.014 178.799 0.215 RESID 6 (Q): CA 58.331 58.331 58.977 -0.645 RESID 6 (Q): CB 28.189 28.189 27.720 0.469 RESID 6 (Q): H 7.645 7.645 7.736 -0.091 RESID 7 (G): N 107.684 107.684 106.804 0.880 RESID 7 (G): C 174.749 174.749 176.294 -1.545 RESID 7 (G): CA 46.790 46.790 47.006 -0.216 RESID 7 (G): H 8.660 8.660 8.062 0.598 RESID 8 (K): N 120.942 120.942 122.456 -1.514 RESID 8 (K): C 179.455 179.455 178.863 0.592 RESID 8 (K): CA 59.905 59.905 59.378 0.527 RESID 8 (K): CB 31.422 31.422 32.059 -0.637 RESID 8 (K): H 8.518 8.518 7.601 0.917 RESID 9 (K): N 120.710 120.710 119.315 1.395 RESID 9 (K): C 179.823 179.823 179.169 0.654 RESID 9 (K): CA 59.622 59.622 58.796 0.826 RESID 9 (K): CB 31.295 31.295 32.219 -0.924 RESID 9 (K): H 7.731 7.731 8.226 -0.495 RESID 10 (I): N 121.345 121.345 120.783 0.562 RESID 10 (I): C 177.789 177.789 178.129 -0.340 RESID 10 (I): CA 64.465 64.465 65.965 -1.500 RESID 10 (I): CB 36.365 36.365 38.158 -1.793 RESID 10 (I): H 7.711 7.711 8.325 -0.614 RESID 11 (V): N 120.258 120.258 120.319 -0.061 RESID 11 (V): C 177.372 177.372 177.815 -0.443 RESID 11 (V): CA 67.451 67.451 67.283 0.168 RESID 11 (V): CB 30.534 30.534 31.550 -1.016 RESID 11 (V): H 7.918 7.918 8.473 -0.555 RESID 12 (N): N 116.971 116.971 117.836 -0.865 RESID 12 (N): C 177.445 177.445 178.030 -0.585 RESID 12 (N): CA 56.112 56.112 56.260 -0.148 RESID 12 (N): CB 37.633 37.633 38.493 -0.860 RESID 12 (N): H 7.993 7.993 8.615 -0.622 RESID 13 (H): N 120.258 120.258 119.448 0.810 RESID 13 (H): C 177.862 177.862 178.231 -0.369 RESID 13 (H): CA 59.098 59.098 59.170 -0.072 RESID 13 (H): CB 31.232 31.232 30.710 0.522 RESID 13 (H): H 7.741 7.741 8.439 -0.698 RESID 14 (L): N 116.641 116.641 120.297 -3.656 RESID 14 (L): C 179.186 179.186 178.259 0.927 RESID 14 (L): CA 56.757 56.757 58.248 -1.491 RESID 14 (L): CB 41.119 41.119 41.484 -0.365 RESID 14 (L): H 8.221 8.221 8.525 -0.304 RESID 15 (R): N 115.957 115.957 114.561 1.396 RESID 15 (R): C 176.330 176.330 178.125 -1.795 RESID 15 (R): CA 59.703 59.703 58.496 1.207 RESID 15 (R): CB 29.077 29.077 30.360 -1.283 RESID 15 (R): H 7.968 7.968 8.456 -0.488 RESID 16 (S): N 109.395 109.395 115.935 -6.540 RESID 16 (S): C 176.024 176.024 175.060 0.964 RESID 16 (S): CA 57.282 57.282 60.279 -2.997 RESID 16 (S): CB 63.683 63.683 63.817 -0.134 RESID 16 (S): H 6.963 6.963 7.468 -0.505 RESID 17 (R): N 122.775 122.775 121.713 1.062 RESID 17 (R): C 174.590 174.590 173.965 0.625 RESID 17 (R): CA 56.273 56.273 54.907 1.366 RESID 17 (R): CB 31.802 31.802 30.415 1.387 RESID 17 (R): H 7.781 7.781 8.314 -0.533 RESID 18 (L): N 122.421 122.421 125.806 -3.385 RESID 18 (L): C 176.281 176.281 174.040 2.241 RESID 18 (L): CA 54.780 54.780 54.422 0.357 RESID 18 (L): CB 43.211 43.211 47.006 -3.795 RESID 18 (L): H 8.650 8.650 7.734 0.916 RESID 19 (A): N 126.441 126.441 126.507 -0.066 RESID 19 (A): C 173.904 173.904 174.826 -0.922 RESID 19 (A): CA 50.866 50.866 51.610 -0.744 RESID 19 (A): CB 22.865 22.865 22.259 0.606 RESID 19 (A): H 8.609 8.609 8.906 -0.297 RESID 20 (F): N 114.600 114.600 119.617 -5.017 RESID 20 (F): C 172.592 172.592 173.932 -1.340 RESID 20 (F): CA 55.789 55.789 54.976 0.813 RESID 20 (F): CB 41.689 41.689 42.510 -0.821 RESID 20 (F): H 8.801 8.801 9.097 -0.296 RESID 21 (E): N 122.873 122.873 124.354 -1.481 RESID 21 (E): C 174.872 174.872 175.198 -0.326 RESID 21 (E): CA 55.062 55.062 54.968 0.094 RESID 21 (E): CB 30.725 30.725 31.226 -0.501 RESID 21 (E): H 7.847 7.847 9.208 -1.361 RESID 22 (Y): N 126.270 126.270 126.884 -0.614 RESID 22 (Y): C 174.872 174.872 174.978 -0.106 RESID 22 (Y): CA 55.748 55.748 57.029 -1.281 RESID 22 (Y): CB 40.105 40.105 41.740 -1.635 RESID 22 (Y): H 8.806 8.806 9.070 -0.264 RESID 23 (N): N 128.420 128.420 126.104 2.316 RESID 23 (N): C 175.435 175.435 175.060 0.375 RESID 23 (N): CA 53.005 53.005 53.451 -0.446 RESID 23 (N): CB 36.365 36.365 37.615 -1.250 RESID 23 (N): H 8.943 8.943 9.102 -0.159 RESID 24 (G): N 104.067 104.067 101.959 2.108 RESID 24 (G): C 173.707 173.707 173.704 0.003 RESID 24 (G): CA 44.934 44.934 44.947 -0.013 RESID 24 (G): H 8.534 8.534 8.181 0.353 RESID 25 (Q): N 120.038 120.038 119.520 0.518 RESID 25 (Q): C 173.744 173.744 174.771 -1.027 RESID 25 (Q): CA 53.327 53.327 54.087 -0.761 RESID 25 (Q): CB 30.661 30.661 30.480 0.181 RESID 25 (Q): H 7.595 7.595 7.771 -0.176 RESID 26 (L): N 124.681 124.681 125.173 -0.492 RESID 26 (L): C 175.987 175.987 176.137 -0.150 RESID 26 (L): CA 54.013 54.013 54.514 -0.501 RESID 26 (L): CB 40.865 40.865 42.394 -1.529 RESID 26 (L): H 8.382 8.382 8.634 -0.252 RESID 27 (I): N 130.779 130.779 127.379 3.400 RESID 27 (I): C 175.215 175.215 174.505 0.710 RESID 27 (I): CA 59.259 59.259 59.735 -0.476 RESID 27 (I): CB 35.732 35.732 37.679 -1.947 RESID 27 (I): H 8.882 8.882 8.882 0.000 RESID 28 (K): N 126.160 126.160 127.643 -1.483 RESID 28 (K): C 176.771 176.771 175.723 1.048 RESID 28 (K): CA 56.838 56.838 55.021 1.817 RESID 28 (K): CB 31.739 31.739 33.013 -1.274 RESID 28 (K): H 8.165 8.165 8.304 -0.139 RESID 29 (I): N 126.380 126.380 122.208 4.172 RESID 29 (I): C 175.877 175.877 174.318 1.559 RESID 29 (I): CA 60.308 60.308 60.518 -0.210 RESID 29 (I): CB 37.063 37.063 39.565 -2.502 RESID 29 (I): H 8.019 8.019 8.689 -0.670 RESID 30 (L): N 129.215 129.215 122.432 6.783 RESID 30 (L): C 178.867 178.867 178.223 0.644 RESID 30 (L): CA 54.619 54.619 53.248 1.371 RESID 30 (L): CB 40.865 40.865 45.542 -4.677 RESID 30 (L): H 8.917 8.917 8.367 0.550 RESID 31 (S): N 117.997 117.997 116.538 1.459 RESID 31 (S): C 177.396 177.396 175.554 1.842 RESID 31 (S): CA 61.236 61.236 60.787 0.449 RESID 31 (S): CB 62.035 62.035 63.163 -1.127 RESID 31 (S): H 8.594 8.594 8.871 -0.277 RESID 32 (K): N 116.189 116.189 119.199 -3.010 RESID 32 (K): C 176.244 176.244 177.078 -0.834 RESID 32 (K): CA 57.403 57.403 58.100 -0.697 RESID 32 (K): CB 30.281 30.281 32.423 -2.142 RESID 32 (K): H 8.029 8.029 8.257 -0.228 RESID 33 (N): N 119.061 119.061 115.541 3.520 RESID 33 (N): C 172.384 172.384 174.324 -1.940 RESID 33 (N): CA 52.157 52.157 53.299 -1.142 RESID 33 (N): CB 38.267 38.267 41.186 -2.919 RESID 33 (N): H 7.902 7.902 7.815 0.087 RESID 34 (I): N 120.038 120.038 119.586 0.452 RESID 34 (I): C 175.607 175.607 174.302 1.305 RESID 34 (I): CA 60.550 60.550 60.356 0.194 RESID 34 (I): CB 38.964 38.964 41.846 -2.882 RESID 34 (I): H 7.443 7.443 7.855 -0.412 RESID 35 (V): N 129.435 129.435 125.191 4.244 RESID 35 (V): C 175.386 175.386 174.323 1.063 RESID 35 (V): CA 60.026 60.026 60.234 -0.208 RESID 35 (V): CB 34.781 34.781 36.507 -1.726 RESID 35 (V): H 9.533 9.533 8.784 0.749 RESID 36 (A): N 130.571 130.571 129.560 1.011 RESID 36 (A): C 177.347 177.347 176.327 1.020 RESID 36 (A): CA 52.399 52.399 51.739 0.660 RESID 36 (A): CB 17.858 17.858 18.819 -0.961 RESID 36 (A): H 8.665 8.665 8.551 0.114 RESID 37 (V): N 115.395 115.395 120.135 -4.740 RESID 37 (V): C 174.455 174.455 175.849 -1.394 RESID 37 (V): CA 59.380 59.380 59.343 0.038 RESID 37 (V): CB 32.943 32.943 33.865 -0.923 RESID 37 (V): H 8.079 8.079 8.309 -0.230 RESID 38 (G): N 107.672 107.672 107.888 -0.216 RESID 38 (G): C 173.364 173.364 175.799 -2.435 RESID 38 (G): CA 46.185 46.185 46.497 -0.312 RESID 38 (G): H 7.579 7.579 8.171 -0.593 RESID 39 (S): N 121.052 121.052 119.765 1.287 RESID 39 (S): C 175.570 175.570 176.550 -0.980 RESID 39 (S): CA 61.801 61.801 61.993 -0.192 RESID 39 (S): CB 62.478 62.478 63.365 -0.887 RESID 39 (S): H 8.953 8.953 8.064 0.889 RESID 40 (L): N 121.553 121.553 121.205 0.348 RESID 40 (L): C 180.203 180.203 178.418 1.785 RESID 40 (L): CA 58.129 58.129 58.206 -0.077 RESID 40 (L): CB 41.753 41.753 41.961 -0.208 RESID 40 (L): H 8.195 8.195 7.355 0.840 RESID 41 (R): N 121.956 121.956 118.045 3.911 RESID 41 (R): C 177.323 177.323 177.878 -0.555 RESID 41 (R): CA 58.331 58.331 58.384 -0.053 RESID 41 (R): CB 28.443 28.443 29.989 -1.546 RESID 41 (R): H 6.873 6.873 7.336 -0.463 RESID 42 (R): N 114.600 114.600 116.347 -1.747 RESID 42 (R): C 172.911 172.911 176.332 -3.421 RESID 42 (R): CA 57.242 57.242 57.361 -0.119 RESID 42 (R): CB 29.140 29.140 30.792 -1.652 RESID 42 (R): H 7.438 7.438 8.125 -0.687 RESID 43 (E): N 113.354 113.354 117.277 -3.923 RESID 43 (E): C 175.999 175.999 175.460 0.539 RESID 43 (E): CA 56.556 56.556 57.365 -0.809 RESID 43 (E): CB 25.337 25.337 27.342 -2.005 RESID 43 (E): H 7.564 7.564 8.050 -0.486 RESID 44 (E): N 119.696 119.696 122.655 -2.959 RESID 44 (E): C 175.423 175.423 176.429 -1.006 RESID 44 (E): CA 56.838 56.838 56.925 -0.087 RESID 44 (E): CB 28.696 28.696 30.181 -1.485 RESID 44 (E): H 7.261 7.261 8.649 -1.388 RESID 45 (K): N 117.435 117.435 118.081 -0.646 RESID 45 (K): C 177.715 177.715 175.456 2.259 RESID 45 (K): CA 59.219 59.219 56.611 2.608 RESID 45 (K): CB 32.119 32.119 33.968 -1.849 RESID 45 (K): H 7.938 7.938 8.199 -0.261 RESID 46 (M): N 115.847 115.847 117.605 -1.758 RESID 46 (M): CA 52.520 52.520 53.307 -0.787 RESID 46 (M): CB 33.450 33.450 35.453 -2.003 RESID 46 (M): H 7.595 7.595 7.673 -0.078 RESID 47 (L): N 121.627 121.627 122.008 -0.381 RESID 47 (L): CA 53.126 53.126 54.140 -1.014 RESID 47 (L): CB 43.070 43.070 44.168 -1.098 RESID 47 (L): H 9.220 9.220 9.038 0.182 RESID 49 (D): N 117.093 117.093 117.356 -0.263 RESID 49 (D): C 173.340 173.340 174.178 -0.838 RESID 49 (D): CA 51.794 51.794 53.035 -1.240 RESID 49 (D): CB 43.006 43.006 44.751 -1.744 RESID 49 (D): H 7.761 7.761 7.600 0.161 RESID 50 (V): N 119.012 119.012 116.343 2.669 RESID 50 (V): C 173.070 173.070 173.751 -0.681 RESID 50 (V): CA 61.842 61.842 60.261 1.581 RESID 50 (V): CB 32.563 32.563 33.775 -1.212 RESID 50 (V): H 8.089 8.089 8.343 -0.254 RESID 51 (D): N 127.064 127.064 124.925 2.139 RESID 51 (D): C 174.565 174.565 175.221 -0.656 RESID 51 (D): CA 52.157 52.157 52.969 -0.812 RESID 51 (D): CB 42.640 42.640 43.630 -0.990 RESID 51 (D): H 8.069 8.069 8.046 0.023 RESID 52 (L): N 121.627 121.627 120.036 1.591 RESID 52 (L): C 174.063 174.063 174.676 -0.613 RESID 52 (L): CA 52.682 52.682 53.447 -0.765 RESID 52 (L): CB 44.351 44.351 47.332 -2.981 RESID 52 (L): H 8.852 8.852 8.960 -0.108 RESID 53 (L): N 123.093 123.093 123.186 -0.093 RESID 53 (L): CA 55.991 55.991 54.225 1.766 RESID 53 (L): CB 42.133 42.133 44.759 -2.626 RESID 53 (L): H 9.362 9.362 9.061 0.301 RESID 54 (I): N 123.777 123.777 129.147 -5.370 RESID 54 (I): CA 55.062 55.062 59.186 -4.124 RESID 54 (I): CB 33.070 33.070 40.399 -7.329 RESID 54 (I): H 8.907 8.907 9.287 -0.380 RESID 58 (E): N 114.710 114.710 116.453 -1.743 RESID 58 (E): CA 54.377 54.377 55.625 -1.248 RESID 58 (E): CB 31.422 31.422 32.888 -1.466 RESID 58 (E): H 6.716 6.716 7.433 -0.717 RESID 61 (L): N 115.957 115.957 119.805 -3.848 RESID 61 (L): C 178.512 178.512 178.361 0.151 RESID 61 (L): CA 54.780 54.780 57.380 -2.600 RESID 61 (L): CB 41.119 41.119 41.703 -0.584 RESID 61 (L): H 7.307 7.307 7.723 -0.416 RESID 62 (L): N 120.038 120.038 119.355 0.683 RESID 62 (L): C 177.874 177.874 178.775 -0.901 RESID 62 (L): CA 58.936 58.936 58.498 0.438 RESID 62 (L): CB 40.739 40.739 41.985 -1.246 RESID 62 (L): H 7.327 7.327 7.998 -0.671 RESID 63 (K): N 114.600 114.600 116.180 -1.580 RESID 63 (K): C 175.460 175.460 177.686 -2.226 RESID 63 (K): CA 57.564 57.564 58.856 -1.292 RESID 63 (K): CB 30.725 30.725 32.505 -1.780 RESID 63 (K): H 7.973 7.973 7.813 0.160 RESID 64 (H): N 115.273 115.273 115.615 -0.342 RESID 64 (H): CA 56.112 56.112 55.365 0.747 RESID 64 (H): CB 32.436 32.436 30.268 2.168 RESID 64 (H): H 7.544 7.544 7.549 -0.005 RESID 65 (V): N 118.682 118.682 119.444 -0.762 RESID 65 (V): CA 66.038 66.038 62.771 3.267 RESID 65 (V): CB 30.027 30.027 32.204 -2.177 RESID 65 (V): H 6.787 6.787 7.277 -0.490 RESID 68 (N): N 112.108 112.108 117.862 -5.754 RESID 68 (N): C 174.884 174.884 173.947 0.937 RESID 68 (N): CA 51.027 51.027 52.417 -1.390 RESID 68 (N): CB 40.232 40.232 39.540 0.692 RESID 68 (N): H 7.009 7.009 8.356 -1.347 RESID 69 (I): N 123.325 123.325 123.431 -0.106 RESID 69 (I): C 174.394 174.394 175.516 -1.122 RESID 69 (I): CA 60.107 60.107 61.590 -1.482 RESID 69 (I): CB 38.267 38.267 38.469 -0.202 RESID 69 (I): H 7.150 7.150 8.245 -1.095 RESID 70 (R): N 126.722 126.722 128.023 -1.301 RESID 70 (R): C 174.590 174.590 174.386 0.204 RESID 70 (R): CA 53.247 53.247 54.619 -1.372 RESID 70 (R): CB 32.372 32.372 34.744 -2.372 RESID 70 (R): H 8.902 8.902 9.254 -0.352 RESID 71 (I): N 119.978 119.978 120.191 -0.213 RESID 71 (I): C 175.583 175.583 175.989 -0.406 RESID 71 (I): CA 59.824 59.824 59.903 -0.079 RESID 71 (I): CB 37.760 37.760 40.239 -2.479 RESID 71 (I): H 7.491 7.491 8.847 -1.356 RESID 72 (K): N 128.530 128.530 124.866 3.664 RESID 72 (K): C 177.703 177.703 176.374 1.329 RESID 72 (K): CA 57.201 57.201 55.575 1.627 RESID 72 (K): CB 31.485 31.485 31.559 -0.074 RESID 72 (K): H 8.523 8.523 8.494 0.029 RESID 73 (G): N 113.806 113.806 110.105 3.701 RESID 73 (G): C 173.781 173.781 173.067 0.714 RESID 73 (G): CA 45.822 45.822 45.149 0.673 RESID 73 (G): H 8.791 8.791 8.363 0.428 RESID 74 (L): N 120.490 120.490 118.361 2.129 RESID 74 (L): C 175.840 175.840 173.523 2.317 RESID 74 (L): CA 53.691 53.691 54.316 -0.625 RESID 74 (L): CB 44.161 44.161 45.212 -1.051 RESID 74 (L): H 7.393 7.393 7.299 0.094 RESID 75 (S): N 120.038 120.038 115.581 4.457 RESID 75 (S): C 173.205 173.205 173.091 0.114 RESID 75 (S): CA 57.887 57.887 57.547 0.340 RESID 75 (S): CB 63.049 63.049 64.841 -1.792 RESID 75 (S): H 8.917 8.917 8.123 0.794 RESID 76 (F): N 119.586 119.586 118.153 1.433 RESID 76 (F): C 173.536 173.536 173.591 -0.055 RESID 76 (F): CA 55.426 55.426 55.974 -0.548 RESID 76 (F): CB 42.006 42.006 41.699 0.307 RESID 76 (F): H 8.003 8.003 8.429 -0.426 RESID 77 (S): N 114.943 114.943 115.941 -0.998 RESID 77 (S): C 173.438 173.438 172.359 1.079 RESID 77 (S): CA 56.152 56.152 57.240 -1.088 RESID 77 (S): CB 65.204 65.204 65.372 -0.168 RESID 77 (S): H 8.907 8.907 8.664 0.243 RESID 78 (V): N 124.791 124.791 124.435 0.356 RESID 78 (V): CA 62.044 62.044 60.190 1.854 RESID 78 (V): CB 32.182 32.182 34.631 -2.449 RESID 78 (V): H 8.892 8.892 8.190 0.702 RESID 79 (K): N 129.667 129.667 128.898 0.769 RESID 79 (K): CA 56.192 56.192 54.754 1.438 RESID 79 (K): CB 32.372 32.372 35.175 -2.803 RESID 79 (K): H 9.049 9.049 8.715 0.334 RESID 82 (G): N 117.263 117.263 114.801 2.462 RESID 82 (G): C 171.710 171.710 174.471 -2.761 RESID 82 (G): CA 43.925 43.925 46.717 -2.792 RESID 82 (G): H 8.044 8.044 8.496 -0.452 RESID 83 (E): N 117.203 117.203 120.441 -3.238 RESID 83 (E): C 178.695 178.695 178.104 0.591 RESID 83 (E): CA 58.977 58.977 57.466 1.511 RESID 83 (E): CB 29.837 29.837 29.612 0.225 RESID 83 (E): H 8.296 8.296 8.518 -0.222 RESID 84 (R): N 113.818 113.818 120.569 -6.751 RESID 84 (R): C 175.877 175.877 174.903 0.974 RESID 84 (R): CA 53.731 53.731 55.405 -1.674 RESID 84 (R): CB 31.295 31.295 29.251 2.044 RESID 84 (R): H 8.342 8.342 7.968 0.374 RESID 85 (K): N 119.354 119.354 120.941 -1.587 RESID 85 (K): C 174.516 174.516 174.365 0.151 RESID 85 (K): CA 54.740 54.740 55.581 -0.841 RESID 85 (K): CB 34.844 34.844 35.161 -0.317 RESID 85 (K): H 6.822 6.822 7.563 -0.741 RESID 86 (C): N 125.928 125.928 124.773 1.155 RESID 86 (C): C 171.600 171.600 173.126 -1.526 RESID 86 (C): CA 55.627 55.627 58.043 -2.416 RESID 86 (C): CB 30.344 30.344 30.671 -0.327 RESID 86 (C): H 9.084 9.084 9.410 -0.326 RESID 87 (V): N 126.612 126.612 126.024 0.588 RESID 87 (V): C 174.431 174.431 175.009 -0.578 RESID 87 (V): CA 61.317 61.317 61.804 -0.487 RESID 87 (V): CB 33.196 33.196 32.172 1.024 RESID 87 (V): H 8.705 8.705 9.181 -0.476 RESID 88 (L): N 127.748 127.748 123.719 4.029 RESID 88 (L): C 175.227 175.227 174.867 0.360 RESID 88 (L): CA 52.520 52.520 53.044 -0.524 RESID 88 (L): CB 44.605 44.605 46.353 -1.748 RESID 88 (L): H 9.417 9.417 8.736 0.681 RESID 89 (F): N 120.981 120.981 119.772 1.209 RESID 89 (F): C 176.906 176.906 176.031 0.875 RESID 89 (F): CA 55.587 55.587 56.286 -0.699 RESID 89 (F): CB 38.901 38.901 42.098 -3.197 RESID 89 (F): H 8.937 8.937 8.792 0.145 RESID 90 (I): N 119.928 119.928 118.505 1.423 RESID 90 (I): C 173.781 173.781 174.860 -1.079 RESID 90 (I): CA 58.654 58.654 59.871 -1.218 RESID 90 (I): CB 40.612 40.612 39.886 0.726 RESID 90 (I): H 9.230 9.230 9.074 0.156 RESID 91 (E): N 124.339 124.339 124.868 -0.529 RESID 91 (E): C 175.607 175.607 175.453 0.154 RESID 91 (E): CA 54.619 54.619 54.542 0.077 RESID 91 (E): CB 29.837 29.837 33.337 -3.500 RESID 91 (E): H 8.175 8.175 9.038 -0.863 RESID 92 (W): N 127.516 127.516 125.141 2.375 RESID 92 (W): C 175.203 175.203 176.348 -1.145 RESID 92 (W): CA 56.233 56.233 54.735 1.498 RESID 92 (W): CB 30.661 30.661 29.316 1.345 RESID 92 (W): H 9.306 9.306 8.752 0.554 RESID 93 (E): N 127.834 127.834 125.907 1.927 RESID 93 (E): C 175.668 175.668 176.221 -0.553 RESID 93 (E): CA 56.878 56.878 57.646 -0.768 RESID 93 (E): CB 26.034 26.034 28.480 -2.446 RESID 93 (E): H 8.796 8.796 9.312 -0.516 RESID 94 (K): N 108.931 108.931 113.253 -4.322 RESID 94 (K): C 175.423 175.423 176.278 -0.855 RESID 94 (K): CA 57.443 57.443 57.948 -0.505 RESID 94 (K): CB 28.633 28.633 31.446 -2.813 RESID 94 (K): H 8.498 8.498 8.251 0.247 RESID 95 (K): N 121.737 121.737 120.773 0.964 RESID 95 (K): C 174.443 174.443 175.619 -1.176 RESID 95 (K): CA 54.417 54.417 56.647 -2.230 RESID 95 (K): CB 34.464 34.464 33.800 0.664 RESID 95 (K): H 7.761 7.761 7.740 0.021 RESID 96 (T): N 116.067 116.067 117.505 -1.438 RESID 96 (T): C 174.296 174.296 173.756 0.540 RESID 96 (T): CA 61.115 61.115 60.921 0.194 RESID 96 (T): CB 69.450 69.450 71.508 -2.058 RESID 96 (T): H 7.761 7.761 8.433 -0.672 RESID 97 (Y): N 124.229 124.229 125.494 -1.265 RESID 97 (Y): C 173.536 173.536 173.273 0.263 RESID 97 (Y): CA 55.950 55.950 56.513 -0.562 RESID 97 (Y): CB 41.182 41.182 42.965 -1.783 RESID 97 (Y): H 9.018 9.018 9.260 -0.242 RESID 98 (Q): N 123.435 123.435 125.906 -2.471 RESID 98 (Q): C 173.266 173.266 173.140 0.126 RESID 98 (Q): CA 55.143 55.143 55.191 -0.049 RESID 98 (Q): CB 29.013 29.013 29.505 -0.492 RESID 98 (Q): H 8.781 8.781 8.751 0.030 RESID 99 (L): N 130.119 130.119 129.806 0.313 RESID 99 (L): C 173.867 173.867 174.077 -0.210 RESID 99 (L): CA 52.520 52.520 53.135 -0.615 RESID 99 (L): CB 44.605 44.605 45.161 -0.556 RESID 99 (L): H 9.104 9.104 8.559 0.545 RESID 100 (D): N 125.182 125.182 128.171 -2.989 RESID 100 (D): C 172.837 172.837 174.398 -1.561 RESID 100 (D): CA 51.754 51.754 53.951 -2.197 RESID 100 (D): CB 39.344 39.344 42.879 -3.535 RESID 100 (D): H 9.089 9.089 8.788 0.301 RESID 101 (L): N 121.174 121.174 127.448 -6.274 RESID 101 (L): C 174.529 174.529 174.703 -0.174 RESID 101 (L): CA 51.915 51.915 53.846 -1.931 RESID 101 (L): CB 43.908 43.908 45.631 -1.723 RESID 101 (L): H 8.458 8.458 9.146 -0.688 RESID 102 (F): N 119.464 119.464 125.547 -6.083 RESID 102 (F): C 176.293 176.293 174.892 1.401 RESID 102 (F): CA 54.054 54.054 55.065 -1.011 RESID 102 (F): CB 41.880 41.880 42.757 -0.877 RESID 102 (F): H 8.281 8.281 9.217 -0.936 RESID 103 (T): N 108.576 108.576 117.662 -9.086 RESID 103 (T): C 174.933 174.933 173.289 1.644 RESID 103 (T): CA 57.726 57.726 60.294 -2.568 RESID 103 (T): CB 71.288 71.288 69.328 1.960 RESID 103 (T): H 7.872 7.872 8.318 -0.446 RESID 104 (A): N 122.885 122.885 128.767 -5.882 RESID 104 (A): C 175.754 175.754 175.039 0.715 RESID 104 (A): CA 50.018 50.018 49.997 0.021 RESID 104 (A): CB 22.485 22.485 22.486 -0.001 RESID 104 (A): H 8.660 8.660 9.270 -0.610 RESID 105 (L): N 120.881 120.881 119.135 1.746 RESID 105 (L): C 179.504 179.504 179.023 0.481 RESID 105 (L): CA 53.247 53.247 54.145 -0.897 RESID 105 (L): CB 41.753 41.753 43.637 -1.884 RESID 105 (L): H 8.226 8.226 8.361 -0.135 RESID 106 (A): N 124.901 124.901 124.419 0.482 RESID 106 (A): C 181.269 181.269 179.352 1.917 RESID 106 (A): CA 56.313 56.313 55.159 1.154 RESID 106 (A): CB 17.224 17.224 18.651 -1.427 RESID 106 (A): H 8.392 8.392 8.682 -0.290 RESID 107 (E): N 116.409 116.409 116.332 0.077 RESID 107 (E): C 177.764 177.764 176.744 1.020 RESID 107 (E): CA 58.533 58.533 57.739 0.794 RESID 107 (E): CB 27.936 27.936 29.694 -1.758 RESID 107 (E): H 9.664 9.664 8.555 1.109 RESID 108 (E): N 116.189 116.189 118.149 -1.960 RESID 108 (E): CA 55.143 55.143 56.356 -1.213 RESID 108 (E): CB 29.837 29.837 29.781 0.056 RESID 108 (E): H 7.589 7.589 7.709 -0.120 RESID 109 (K): N 119.928 119.928 121.332 -1.404 RESID 109 (K): CA 62.851 62.851 60.504 2.347 RESID 109 (K): CB 30.471 30.471 30.531 -0.060 RESID 109 (K): H 7.514 7.514 7.535 -0.021 RESID 111 (Y): N 114.930 114.930 119.248 -4.318 RESID 111 (Y): C 179.504 179.504 177.827 1.677 RESID 111 (Y): CA 59.017 59.017 60.693 -1.676 RESID 111 (Y): CB 35.668 35.668 37.508 -1.840 RESID 111 (Y): H 6.393 6.393 8.449 -2.056 RESID 112 (A): N 124.901 124.901 122.092 2.809 RESID 112 (A): C 179.173 179.173 179.732 -0.559 RESID 112 (A): CA 54.901 54.901 55.447 -0.546 RESID 112 (A): CB 18.112 18.112 18.274 -0.162 RESID 112 (A): H 8.554 8.554 8.216 0.338 RESID 113 (I): N 119.464 119.464 119.962 -0.498 RESID 113 (I): C 178.499 178.499 177.708 0.791 RESID 113 (I): CA 66.281 66.281 63.915 2.366 RESID 113 (I): CB 37.316 37.316 37.868 -0.552 RESID 113 (I): H 8.680 8.680 7.521 1.159 RESID 114 (F): N 122.922 122.922 122.242 0.680 RESID 114 (F): C 178.217 178.217 177.980 0.237 RESID 114 (F): CA 61.559 61.559 60.340 1.219 RESID 114 (F): CB 39.471 39.471 38.755 0.716 RESID 114 (F): H 7.721 7.721 8.827 -1.106 RESID 115 (H): N 118.560 118.560 119.268 -0.708 RESID 115 (H): C 177.286 177.286 176.943 0.343 RESID 115 (H): CA 59.380 59.380 59.534 -0.154 RESID 115 (H): CB 31.865 31.865 30.282 1.583 RESID 115 (H): H 8.155 8.155 8.444 -0.289 RESID 116 (F): N 111.472 111.472 117.680 -6.208 RESID 116 (F): C 179.026 179.026 177.233 1.793 RESID 116 (F): CA 59.461 59.461 59.708 -0.247 RESID 116 (F): CB 37.189 37.189 38.873 -1.684 RESID 116 (F): H 8.564 8.564 8.113 0.451 RESID 117 (T): N 119.012 119.012 112.071 6.941 RESID 117 (T): C 172.935 172.935 176.029 -3.094 RESID 117 (T): CA 67.088 67.088 65.250 1.838 RESID 117 (T): CB 37.126 37.126 68.994 -31.868 RESID 117 (T): H 7.620 7.620 8.403 -0.783 RESID 118 (G): N 107.917 107.917 109.720 -1.803 RESID 118 (G): CA 44.167 44.167 42.357 1.810 RESID 118 (G): H 6.666 6.666 7.581 -0.915 RESID 121 (S): N 113.354 113.354 118.151 -4.797 RESID 121 (S): C 176.061 176.061 175.940 0.121 RESID 121 (S): CA 61.035 61.035 62.699 -1.663 RESID 121 (S): H 8.322 8.322 8.281 0.041 RESID 122 (Y): N 124.681 124.681 121.094 3.587 RESID 122 (Y): C 176.293 176.293 176.744 -0.451 RESID 122 (Y): CA 59.057 59.057 60.826 -1.769 RESID 122 (Y): CB 38.711 38.711 38.062 0.649 RESID 122 (Y): H 6.514 6.514 8.159 -1.645 RESID 123 (L): N 117.997 117.997 119.676 -1.679 RESID 123 (L): C 179.774 179.774 178.974 0.800 RESID 123 (L): CA 56.878 56.878 56.627 0.251 RESID 123 (L): CB 39.978 39.978 40.856 -0.878 RESID 123 (L): H 7.428 7.428 7.187 0.241 RESID 124 (I): N 119.012 119.012 120.819 -1.807 RESID 124 (I): C 178.830 178.830 178.049 0.781 RESID 124 (I): CA 65.151 65.151 65.242 -0.091 RESID 124 (I): CB 37.063 37.063 37.194 -0.131 RESID 124 (I): H 8.453 8.453 8.405 0.048 RESID 125 (R): N 121.174 121.174 119.302 1.872 RESID 125 (R): C 179.762 179.762 178.946 0.816 RESID 125 (R): CA 59.057 59.057 58.117 0.940 RESID 125 (R): CB 28.950 28.950 29.309 -0.359 RESID 125 (R): H 7.004 7.004 8.082 -1.078 RESID 126 (I): N 122.299 122.299 120.399 1.900 RESID 126 (I): C 178.352 178.352 177.533 0.819 RESID 126 (I): CA 62.205 62.205 64.671 -2.466 RESID 126 (I): CB 35.415 35.415 36.969 -1.554 RESID 126 (I): H 7.579 7.579 7.909 -0.330 RESID 127 (R): N 119.354 119.354 120.519 -1.165 RESID 127 (R): C 179.786 179.786 178.700 1.086 RESID 127 (R): CA 59.986 59.986 59.635 0.351 RESID 127 (R): CB 29.330 29.330 30.132 -0.802 RESID 127 (R): H 8.715 8.715 8.084 0.631 RESID 128 (A): N 122.873 122.873 120.573 2.300 RESID 128 (A): C 180.325 180.325 179.361 0.964 RESID 128 (A): CA 54.740 54.740 54.587 0.153 RESID 128 (A): CB 17.161 17.161 18.274 -1.113 RESID 128 (A): H 7.978 7.978 8.147 -0.169 RESID 129 (A): N 121.846 121.846 121.879 -0.033 RESID 129 (A): C 181.539 181.539 179.884 1.655 RESID 129 (A): CA 54.498 54.498 54.829 -0.331 RESID 129 (A): CB 17.478 17.478 18.630 -1.152 RESID 129 (A): H 7.519 7.519 8.063 -0.544 RESID 130 (L): N 119.134 119.134 118.363 0.771 RESID 130 (L): C 179.909 179.909 178.910 0.999 RESID 130 (L): CA 56.999 56.999 57.182 -0.183 RESID 130 (L): CB 40.422 40.422 41.674 -1.252 RESID 130 (L): H 8.296 8.296 8.667 -0.371 RESID 131 (K): N 122.299 122.299 120.393 1.906 RESID 131 (K): C 180.289 180.289 179.471 0.818 RESID 131 (K): CA 59.017 59.017 59.795 -0.778 RESID 131 (K): CB 31.232 31.232 32.132 -0.900 RESID 131 (K): H 8.281 8.281 7.801 0.480 RESID 132 (K): N 118.743 118.743 118.557 0.186 RESID 132 (K): C 177.482 177.482 177.860 -0.378 RESID 132 (K): CA 58.492 58.492 58.500 -0.008 RESID 132 (K): CB 31.232 31.232 32.122 -0.890 RESID 132 (K): H 7.317 7.317 7.695 -0.378 RESID 133 (K): N 117.093 117.093 117.053 0.040 RESID 133 (K): C 174.614 174.614 176.121 -1.507 RESID 133 (K): CA 54.780 54.780 56.010 -1.230 RESID 133 (K): CB 32.182 32.182 32.749 -0.567 RESID 133 (K): H 7.327 7.327 7.510 -0.183 RESID 134 (N): N 113.012 113.012 115.651 -2.639 RESID 134 (N): C 173.965 173.965 173.402 0.563 RESID 134 (N): CA 54.296 54.296 54.405 -0.109 RESID 134 (N): CB 36.175 36.175 37.016 -0.841 RESID 134 (N): H 7.938 7.938 7.928 0.010 RESID 135 (Y): N 115.725 115.725 119.225 -3.500 RESID 135 (Y): C 176.342 176.342 174.851 1.491 RESID 135 (Y): CA 55.668 55.668 57.013 -1.345 RESID 135 (Y): CB 41.563 41.563 40.588 0.975 RESID 135 (Y): H 7.741 7.741 8.439 -0.698 RESID 136 (K): N 122.641 122.641 124.583 -1.942 RESID 136 (K): C 173.475 173.475 174.533 -1.058 RESID 136 (K): CA 54.901 54.901 54.538 0.362 RESID 136 (K): CB 34.718 34.718 36.720 -2.002 RESID 136 (K): H 9.296 9.296 8.802 0.494 RESID 137 (L): N 127.284 127.284 123.416 3.868 RESID 137 (L): C 175.423 175.423 176.003 -0.580 RESID 137 (L): CA 53.126 53.126 53.255 -0.129 RESID 137 (L): CB 45.746 45.746 41.942 3.804 RESID 137 (L): H 8.776 8.776 8.488 0.288 RESID 138 (N): N 125.818 125.818 118.756 7.062 RESID 138 (N): C 174.933 174.933 175.526 -0.593 RESID 138 (N): CA 52.117 52.117 52.917 -0.800 RESID 138 (N): CB 37.506 37.506 42.144 -4.638 RESID 138 (N): H 8.811 8.811 8.219 0.592 RESID 139 (Q): N 116.861 116.861 118.855 -1.994 RESID 139 (Q): CA 56.838 56.838 58.211 -1.373 RESID 139 (Q): CB 25.717 25.717 29.035 -3.318 RESID 139 (Q): H 9.220 9.220 8.967 0.253 RESID 140 (Y): N 120.600 120.600 120.162 0.438 RESID 140 (Y): CA 56.757 56.757 57.843 -1.086 RESID 140 (Y): CB 37.570 37.570 37.782 -0.212 RESID 140 (Y): H 8.549 8.549 8.099 0.450 RESID 141 (G): N 105.986 105.986 107.933 -1.947 RESID 141 (G): CA 43.844 43.844 44.624 -0.780 RESID 141 (G): H 7.186 7.186 7.878 -0.692 RESID 142 (L): N 120.038 120.038 117.314 2.724 RESID 142 (L): C 173.340 173.340 176.336 -2.996 RESID 142 (L): CA 52.520 52.520 53.560 -1.040 RESID 142 (L): CB 44.351 44.351 43.084 1.267 RESID 142 (L): H 7.539 7.539 8.347 -0.808 RESID 143 (F): N 124.229 124.229 120.407 3.822 RESID 143 (F): C 173.977 173.977 175.309 -1.332 RESID 143 (F): CA 52.641 52.641 54.867 -2.226 RESID 143 (F): CB 44.668 44.668 40.144 4.524 RESID 143 (F): H 9.084 9.084 9.056 0.028 RESID 144 (K): N 127.858 127.858 123.470 4.388 RESID 144 (K): C 175.092 175.092 176.264 -1.172 RESID 144 (K): CA 58.856 58.856 54.269 4.587 RESID 144 (K): CB 38.584 38.584 34.530 4.054 RESID 144 (K): H 9.281 9.281 8.897 0.384 RESID 145 (N): N 128.188 128.188 126.672 1.516 RESID 145 (N): C 175.779 175.779 174.614 1.165 RESID 145 (N): CA 57.726 57.726 54.455 3.271 RESID 145 (N): CB 34.654 34.654 37.788 -3.134 RESID 145 (N): H 9.205 9.205 9.169 0.036 RESID 146 (Q): N 129.655 129.655 111.889 17.766 RESID 146 (Q): C 175.399 175.399 174.491 0.908 RESID 146 (Q): CA 58.815 58.815 57.318 1.497 RESID 146 (Q): CB 32.626 32.626 28.202 4.424 RESID 146 (Q): H 8.983 8.983 8.714 0.269 RESID 147 (T): N 117.936 117.936 115.292 2.644 RESID 147 (T): C 173.254 173.254 173.416 -0.162 RESID 147 (T): CA 61.721 61.721 61.348 0.373 RESID 147 (T): CB 70.274 70.274 69.719 0.555 RESID 147 (T): H 8.029 8.029 7.794 0.235 RESID 148 (L): N 130.681 130.681 131.378 -0.697 RESID 148 (L): CA 55.466 55.466 55.421 0.045 RESID 148 (L): CB 41.689 41.689 42.672 -0.983 RESID 148 (L): H 8.635 8.635 8.921 -0.286 RESID 149 (V): N 130.803 130.803 124.676 6.127 RESID 149 (V): CA 59.178 59.178 58.205 0.974 RESID 149 (V): CB 31.675 31.675 33.564 -1.889 RESID 149 (V): H 8.968 8.968 9.234 -0.266 RESID 151 (L): N 124.290 124.290 121.321 2.969 RESID 151 (L): CA 54.013 54.013 56.519 -2.506 RESID 151 (L): CB 44.098 44.098 41.163 2.935 RESID 151 (L): H 7.872 7.872 8.294 -0.422 RESID 153 (I): N 114.943 114.943 112.266 2.677 RESID 153 (I): C 175.877 175.877 173.901 1.976 RESID 153 (I): CA 58.694 58.694 58.932 -0.238 RESID 153 (I): CB 41.689 41.689 40.280 1.409 RESID 153 (I): H 7.125 7.125 7.323 -0.198 RESID 154 (T): N 111.766 111.766 114.207 -2.441 RESID 154 (T): C 174.945 174.945 174.144 0.801 RESID 154 (T): CA 62.124 62.124 61.560 0.564 RESID 154 (T): CB 70.718 70.718 70.843 -0.125 RESID 154 (T): H 9.286 9.286 9.218 0.068 RESID 155 (T): N 111.766 111.766 114.436 -2.670 RESID 155 (T): CA 58.936 58.936 59.720 -0.784 RESID 155 (T): CB 72.683 72.683 72.229 0.454 RESID 155 (T): H 7.645 7.645 7.809 -0.164 RESID 157 (K): N 119.464 119.464 118.217 1.247 RESID 157 (K): C 178.781 178.781 178.714 0.067 RESID 157 (K): CA 60.026 60.026 60.277 -0.251 RESID 157 (K): CB 31.422 31.422 31.597 -0.175 RESID 157 (K): H 8.175 8.175 8.361 -0.186 RESID 158 (E): N 118.340 118.340 118.501 -0.161 RESID 158 (E): C 178.867 178.867 178.862 0.005 RESID 158 (E): CA 58.492 58.492 59.212 -0.721 RESID 158 (E): CB 29.330 29.330 29.193 0.137 RESID 158 (E): H 7.519 7.519 8.243 -0.724 RESID 159 (L): N 120.710 120.710 121.483 -0.773 RESID 159 (L): C 176.526 176.526 178.183 -1.657 RESID 159 (L): CA 58.170 58.170 58.198 -0.028 RESID 159 (L): CB 39.915 39.915 41.864 -1.949 RESID 159 (L): H 7.524 7.524 7.942 -0.418 RESID 160 (I): N 118.217 118.217 118.350 -0.133 RESID 160 (I): C 177.213 177.213 178.017 -0.804 RESID 160 (I): CA 65.030 65.030 65.549 -0.519 RESID 160 (I): CB 37.506 37.506 37.312 0.194 RESID 160 (I): H 7.741 7.741 7.822 -0.081 RESID 161 (K): N 118.450 118.450 119.905 -1.455 RESID 161 (K): C 180.999 180.999 179.920 1.079 RESID 161 (K): CA 58.815 58.815 59.387 -0.572 RESID 161 (K): CB 30.978 30.978 32.164 -1.186 RESID 161 (K): H 7.382 7.382 8.091 -0.709 RESID 162 (E): N 121.846 121.846 120.909 0.937 RESID 162 (E): C 178.818 178.818 178.261 0.557 RESID 162 (E): CA 58.049 58.049 58.413 -0.365 RESID 162 (E): CB 27.936 27.936 29.315 -1.379 RESID 162 (E): H 8.210 8.210 7.840 0.370 RESID 163 (L): N 116.751 116.751 114.975 1.776 RESID 163 (L): C 176.784 176.784 177.086 -0.302 RESID 163 (L): CA 55.022 55.022 55.361 -0.339 RESID 163 (L): CB 41.309 41.309 42.008 -0.699 RESID 163 (L): H 7.796 7.796 7.635 0.161 RESID 164 (G): N 104.849 104.849 105.663 -0.814 RESID 164 (G): C 174.492 174.492 173.995 0.497 RESID 164 (G): CA 44.732 44.732 45.410 -0.678 RESID 164 (G): H 7.589 7.589 7.463 0.126 RESID 165 (F): N 118.902 118.902 118.826 0.076 RESID 165 (F): CA 55.668 55.668 56.600 -0.932 RESID 165 (F): CB 40.485 40.485 42.335 -1.850 RESID 165 (F): H 7.251 7.251 7.810 -0.559 RESID 166 (T): N 117.093 117.093 116.258 0.835 RESID 166 (T): CA 62.245 62.245 60.472 1.773 RESID 166 (T): CB 69.323 69.323 69.358 -0.035 RESID 166 (T): H 8.407 8.407 8.273 0.134 RESID 168 (R): N 127.431 127.431 121.343 6.088 RESID 168 (R): CA 52.238 52.238 54.265 -2.027 RESID 168 (R): CB 31.992 31.992 33.457 -1.465 RESID 168 (R): H 7.160 7.160 8.347 -1.187 RESID 171 (K): N 113.574 113.574 115.368 -1.794 RESID 171 (K): C 176.416 176.416 177.384 -0.968 RESID 171 (K): CA 57.605 57.605 57.235 0.370 RESID 171 (K): CB 31.929 31.929 30.991 0.938 RESID 171 (K): H 8.210 8.210 8.179 0.031 RESID 172 (K): N 117.313 117.313 118.979 -1.666 RESID 172 (K): C 175.717 175.717 176.763 -1.046 RESID 172 (K): CA 54.175 54.175 56.636 -2.462 RESID 172 (K): CB 31.612 31.612 32.617 -1.005 RESID 172 (K): H 7.761 7.761 7.881 -0.120 RESID 173 (R): N 122.056 122.056 118.525 3.531 RESID 173 (R): C 172.850 172.850 175.190 -2.340 RESID 173 (R): CA 56.878 56.878 56.578 0.300 RESID 173 (R): CB 28.506 28.506 28.028 0.478 RESID 173 (R): H 6.885 6.885 7.679 -0.794 N HA C CA CB H RESID 3 (T): 0.798 ----- 0.276 0.054 0.838 0.313 RESID 4 (L): -0.437 ----- 0.026 -0.725 -2.467 -0.335 RESID 5 (I): -1.280 ----- 0.677 -0.937 -0.459 -0.333 RESID 6 (Q): 2.171 ----- 0.215 -0.645 0.469 -0.091 RESID 7 (G): 0.880 ----- -1.545 -0.216 ----- 0.598 RESID 8 (K): -1.514 ----- 0.592 0.527 -0.637 0.917 RESID 9 (K): 1.395 ----- 0.654 0.826 -0.924 -0.495 RESID 10 (I): 0.562 ----- -0.340 -1.500 -1.793 -0.614 RESID 11 (V): -0.061 ----- -0.443 0.168 -1.016 -0.555 RESID 12 (N): -0.865 ----- -0.585 -0.148 -0.860 -0.622 RESID 13 (H): 0.810 ----- -0.369 -0.072 0.522 -0.698 RESID 14 (L): -3.656 ----- 0.927 -1.491 -0.365 -0.304 RESID 15 (R): 1.396 ----- -1.795 1.207 -1.283 -0.488 RESID 16 (S): -6.540 ----- 0.964 -2.997 -0.134 -0.505 RESID 17 (R): 1.062 ----- 0.625 1.366 1.387 -0.533 RESID 18 (L): -3.385 ----- 2.241 0.357 -3.795 0.916 RESID 19 (A): -0.066 ----- -0.922 -0.744 0.606 -0.297 RESID 20 (F): -5.017 ----- -1.340 0.813 -0.821 -0.296 RESID 21 (E): -1.481 ----- -0.326 0.094 -0.501 -1.361 RESID 22 (Y): -0.614 ----- -0.106 -1.281 -1.635 -0.264 RESID 23 (N): 2.316 ----- 0.375 -0.446 -1.250 -0.159 RESID 24 (G): 2.108 ----- 0.003 -0.013 ----- 0.353 RESID 25 (Q): 0.518 ----- -1.027 -0.761 0.181 -0.176 RESID 26 (L): -0.492 ----- -0.150 -0.501 -1.529 -0.252 RESID 27 (I): 3.400 ----- 0.710 -0.476 -1.947 0.000 RESID 28 (K): -1.483 ----- 1.048 1.817 -1.274 -0.139 RESID 29 (I): 4.172 ----- 1.559 -0.210 -2.502 -0.670 RESID 30 (L): 6.783 ----- 0.644 1.371 -4.677 0.550 RESID 31 (S): 1.459 ----- 1.842 0.449 -1.127 -0.277 RESID 32 (K): -3.010 ----- -0.834 -0.697 -2.142 -0.228 RESID 33 (N): 3.520 ----- -1.940 -1.142 -2.919 0.087 RESID 34 (I): 0.452 ----- 1.305 0.194 -2.882 -0.412 RESID 35 (V): 4.244 ----- 1.063 -0.208 -1.726 0.749 RESID 36 (A): 1.011 ----- 1.020 0.660 -0.961 0.114 RESID 37 (V): -4.740 ----- -1.394 0.038 -0.923 -0.230 RESID 38 (G): -0.216 ----- -2.435 -0.312 ----- -0.593 RESID 39 (S): 1.287 ----- -0.980 -0.192 -0.887 0.889 RESID 40 (L): 0.348 ----- 1.785 -0.077 -0.208 0.840 RESID 41 (R): 3.911 ----- -0.555 -0.053 -1.546 -0.463 RESID 42 (R): -1.747 ----- -3.421 -0.119 -1.652 -0.687 RESID 43 (E): -3.923 ----- 0.539 -0.809 -2.005 -0.486 RESID 44 (E): -2.959 ----- -1.006 -0.087 -1.485 -1.388 RESID 45 (K): -0.646 ----- 2.259 2.608 -1.849 -0.261 RESID 46 (M): -1.758 ----- ----- -0.787 -2.003 -0.078 RESID 47 (L): -0.381 ----- ----- -1.014 -1.098 0.182 RESID 49 (D): -0.263 ----- -0.838 -1.240 -1.744 0.161 RESID 50 (V): 2.669 ----- -0.681 1.581 -1.212 -0.254 RESID 51 (D): 2.139 ----- -0.656 -0.812 -0.990 0.023 RESID 52 (L): 1.591 ----- -0.613 -0.765 -2.981 -0.108 RESID 53 (L): -0.093 ----- ----- 1.766 -2.626 0.301 RESID 54 (I): -5.370 ----- ----- -4.124 -7.329 -0.380 RESID 58 (E): -1.743 ----- ----- -1.248 -1.466 -0.717 RESID 61 (L): -3.848 ----- 0.151 -2.600 -0.584 -0.416 RESID 62 (L): 0.683 ----- -0.901 0.438 -1.246 -0.671 RESID 63 (K): -1.580 ----- -2.226 -1.292 -1.780 0.160 RESID 64 (H): -0.342 ----- ----- 0.747 2.168 -0.005 RESID 65 (V): -0.762 ----- ----- 3.267 -2.177 -0.490 RESID 68 (N): -5.754 ----- 0.937 -1.390 0.692 -1.347 RESID 69 (I): -0.106 ----- -1.122 -1.482 -0.202 -1.095 RESID 70 (R): -1.301 ----- 0.204 -1.372 -2.372 -0.352 RESID 71 (I): -0.213 ----- -0.406 -0.079 -2.479 -1.356 RESID 72 (K): 3.664 ----- 1.329 1.627 -0.074 0.029 RESID 73 (G): 3.701 ----- 0.714 0.673 ----- 0.428 RESID 74 (L): 2.129 ----- 2.317 -0.625 -1.051 0.094 RESID 75 (S): 4.457 ----- 0.114 0.340 -1.792 0.794 RESID 76 (F): 1.433 ----- -0.055 -0.548 0.307 -0.426 RESID 77 (S): -0.998 ----- 1.079 -1.088 -0.168 0.243 RESID 78 (V): 0.356 ----- ----- 1.854 -2.449 0.702 RESID 79 (K): 0.769 ----- ----- 1.438 -2.803 0.334 RESID 82 (G): 2.462 ----- -2.761 -2.792 ----- -0.452 RESID 83 (E): -3.238 ----- 0.591 1.511 0.225 -0.222 RESID 84 (R): -6.751 ----- 0.974 -1.674 2.044 0.374 RESID 85 (K): -1.587 ----- 0.151 -0.841 -0.317 -0.741 RESID 86 (C): 1.155 ----- -1.526 -2.416 -0.327 -0.326 RESID 87 (V): 0.588 ----- -0.578 -0.487 1.024 -0.476 RESID 88 (L): 4.029 ----- 0.360 -0.524 -1.748 0.681 RESID 89 (F): 1.209 ----- 0.875 -0.699 -3.197 0.145 RESID 90 (I): 1.423 ----- -1.079 -1.218 0.726 0.156 RESID 91 (E): -0.529 ----- 0.154 0.077 -3.500 -0.863 RESID 92 (W): 2.375 ----- -1.145 1.498 1.345 0.554 RESID 93 (E): 1.927 ----- -0.553 -0.768 -2.446 -0.516 RESID 94 (K): -4.322 ----- -0.855 -0.505 -2.813 0.247 RESID 95 (K): 0.964 ----- -1.176 -2.230 0.664 0.021 RESID 96 (T): -1.438 ----- 0.540 0.194 -2.058 -0.672 RESID 97 (Y): -1.265 ----- 0.263 -0.562 -1.783 -0.242 RESID 98 (Q): -2.471 ----- 0.126 -0.049 -0.492 0.030 RESID 99 (L): 0.313 ----- -0.210 -0.615 -0.556 0.545 RESID 100 (D): -2.989 ----- -1.561 -2.197 -3.535 0.301 RESID 101 (L): -6.274 ----- -0.174 -1.931 -1.723 -0.688 RESID 102 (F): -6.083 ----- 1.401 -1.011 -0.877 -0.936 RESID 103 (T): -9.086 ----- 1.644 -2.568 1.960 -0.446 RESID 104 (A): -5.882 ----- 0.715 0.021 -0.001 -0.610 RESID 105 (L): 1.746 ----- 0.481 -0.897 -1.884 -0.135 RESID 106 (A): 0.482 ----- 1.917 1.154 -1.427 -0.290 RESID 107 (E): 0.077 ----- 1.020 0.794 -1.758 1.109 RESID 108 (E): -1.960 ----- ----- -1.213 0.056 -0.120 RESID 109 (K): -1.404 ----- ----- 2.347 -0.060 -0.021 RESID 111 (Y): -4.318 ----- 1.677 -1.676 -1.840 -2.056 RESID 112 (A): 2.809 ----- -0.559 -0.546 -0.162 0.338 RESID 113 (I): -0.498 ----- 0.791 2.366 -0.552 1.159 RESID 114 (F): 0.680 ----- 0.237 1.219 0.716 -1.106 RESID 115 (H): -0.708 ----- 0.343 -0.154 1.583 -0.289 RESID 116 (F): -6.208 ----- 1.793 -0.247 -1.684 0.451 RESID 117 (T): 6.941 ----- -3.094 1.838 -31.868 -0.783 RESID 118 (G): -1.803 ----- ----- 1.810 ----- -0.915 RESID 121 (S): -4.797 ----- 0.121 -1.663 ----- 0.041 RESID 122 (Y): 3.587 ----- -0.451 -1.769 0.649 -1.645 RESID 123 (L): -1.679 ----- 0.800 0.251 -0.878 0.241 RESID 124 (I): -1.807 ----- 0.781 -0.091 -0.131 0.048 RESID 125 (R): 1.872 ----- 0.816 0.940 -0.359 -1.078 RESID 126 (I): 1.900 ----- 0.819 -2.466 -1.554 -0.330 RESID 127 (R): -1.165 ----- 1.086 0.351 -0.802 0.631 RESID 128 (A): 2.300 ----- 0.964 0.153 -1.113 -0.169 RESID 129 (A): -0.033 ----- 1.655 -0.331 -1.152 -0.544 RESID 130 (L): 0.771 ----- 0.999 -0.183 -1.252 -0.371 RESID 131 (K): 1.906 ----- 0.818 -0.778 -0.900 0.480 RESID 132 (K): 0.186 ----- -0.378 -0.008 -0.890 -0.378 RESID 133 (K): 0.040 ----- -1.507 -1.230 -0.567 -0.183 RESID 134 (N): -2.639 ----- 0.563 -0.109 -0.841 0.010 RESID 135 (Y): -3.500 ----- 1.491 -1.345 0.975 -0.698 RESID 136 (K): -1.942 ----- -1.058 0.362 -2.002 0.494 RESID 137 (L): 3.868 ----- -0.580 -0.129 3.804 0.288 RESID 138 (N): 7.062 ----- -0.593 -0.800 -4.638 0.592 RESID 139 (Q): -1.994 ----- ----- -1.373 -3.318 0.253 RESID 140 (Y): 0.438 ----- ----- -1.086 -0.212 0.450 RESID 141 (G): -1.947 ----- ----- -0.780 ----- -0.692 RESID 142 (L): 2.724 ----- -2.996 -1.040 1.267 -0.808 RESID 143 (F): 3.822 ----- -1.332 -2.226 4.524 0.028 RESID 144 (K): 4.388 ----- -1.172 4.587 4.054 0.384 RESID 145 (N): 1.516 ----- 1.165 3.271 -3.134 0.036 RESID 146 (Q): 17.766 ----- 0.908 1.497 4.424 0.269 RESID 147 (T): 2.644 ----- -0.162 0.373 0.555 0.235 RESID 148 (L): -0.697 ----- ----- 0.045 -0.983 -0.286 RESID 149 (V): 6.127 ----- ----- 0.974 -1.889 -0.266 RESID 151 (L): 2.969 ----- ----- -2.506 2.935 -0.422 RESID 153 (I): 2.677 ----- 1.976 -0.238 1.409 -0.198 RESID 154 (T): -2.441 ----- 0.801 0.564 -0.125 0.068 RESID 155 (T): -2.670 ----- ----- -0.784 0.454 -0.164 RESID 157 (K): 1.247 ----- 0.067 -0.251 -0.175 -0.186 RESID 158 (E): -0.161 ----- 0.005 -0.721 0.137 -0.724 RESID 159 (L): -0.773 ----- -1.657 -0.028 -1.949 -0.418 RESID 160 (I): -0.133 ----- -0.804 -0.519 0.194 -0.081 RESID 161 (K): -1.455 ----- 1.079 -0.572 -1.186 -0.709 RESID 162 (E): 0.937 ----- 0.557 -0.365 -1.379 0.370 RESID 163 (L): 1.776 ----- -0.302 -0.339 -0.699 0.161 RESID 164 (G): -0.814 ----- 0.497 -0.678 ----- 0.126 RESID 165 (F): 0.076 ----- ----- -0.932 -1.850 -0.559 RESID 166 (T): 0.835 ----- ----- 1.773 -0.035 0.134 RESID 168 (R): 6.088 ----- ----- -2.027 -1.465 -1.187 RESID 171 (K): -1.794 ----- -0.968 0.370 0.938 0.031 RESID 172 (K): -1.666 ----- -1.046 -2.462 -1.005 -0.120 RESID 173 (R): 3.531 ----- -2.340 0.300 0.478 -0.794 DATA CS_STAT_INFO N RMS: 3.212 ppm Count: 153 Average Difference: -0.068 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 131 Average Difference: -0.004 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 153 Average Difference: 0.249 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 3.248 ppm Count: 144 Average Difference: 1.065 +/- 3.079 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 153 Average Difference: 0.172 +/- 0.551 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 120.095 2.717 RESID 2 (L): C 175.742 175.742 175.844 -0.102 RESID 2 (L): CA 54.134 54.134 53.775 0.359 RESID 2 (L): CB 42.842 42.842 44.152 -1.310 RESID 2 (L): H 8.756 8.756 7.967 0.789 RESID 3 (T): N 113.000 113.000 112.673 0.327 RESID 3 (T): C 175.938 175.938 175.462 0.476 RESID 3 (T): CA 60.550 60.550 60.104 0.446 RESID 3 (T): CB 70.781 70.781 70.732 0.049 RESID 3 (T): H 8.428 8.428 8.017 0.411 RESID 4 (L): N 122.531 122.531 122.838 -0.307 RESID 4 (L): C 178.463 178.463 178.344 0.119 RESID 4 (L): CA 58.129 58.129 58.437 -0.307 RESID 4 (L): CB 39.534 39.534 42.052 -2.518 RESID 4 (L): H 7.731 7.731 8.012 -0.281 RESID 5 (I): N 115.505 115.505 116.730 -1.225 RESID 5 (I): C 178.573 178.573 177.887 0.686 RESID 5 (I): CA 63.738 63.738 64.595 -0.857 RESID 5 (I): CB 36.872 36.872 37.319 -0.447 RESID 5 (I): H 7.645 7.645 7.949 -0.304 RESID 6 (Q): N 121.626 121.626 119.406 2.220 RESID 6 (Q): C 179.014 179.014 178.651 0.363 RESID 6 (Q): CA 58.331 58.331 59.151 -0.820 RESID 6 (Q): CB 28.189 28.189 27.757 0.432 RESID 6 (Q): H 7.645 7.645 7.702 -0.057 RESID 7 (G): N 107.684 107.684 106.946 0.738 RESID 7 (G): C 174.749 174.749 176.236 -1.487 RESID 7 (G): CA 46.790 46.790 46.797 -0.007 RESID 7 (G): H 8.660 8.660 7.988 0.672 RESID 8 (K): N 120.942 120.942 122.418 -1.476 RESID 8 (K): C 179.455 179.455 178.682 0.773 RESID 8 (K): CA 59.905 59.905 59.507 0.398 RESID 8 (K): CB 31.422 31.422 32.247 -0.825 RESID 8 (K): H 8.518 8.518 7.557 0.961 RESID 9 (K): N 120.710 120.710 119.534 1.176 RESID 9 (K): C 179.823 179.823 178.932 0.891 RESID 9 (K): CA 59.622 59.622 59.280 0.342 RESID 9 (K): CB 31.295 31.295 32.179 -0.884 RESID 9 (K): H 7.731 7.731 8.133 -0.402 RESID 10 (I): N 121.345 121.345 120.482 0.863 RESID 10 (I): C 177.789 177.789 178.023 -0.234 RESID 10 (I): CA 64.465 64.465 65.841 -1.376 RESID 10 (I): CB 36.365 36.365 38.074 -1.709 RESID 10 (I): H 7.711 7.711 8.408 -0.697 RESID 11 (V): N 120.258 120.258 120.285 -0.027 RESID 11 (V): C 177.372 177.372 178.099 -0.727 RESID 11 (V): CA 67.451 67.451 67.117 0.334 RESID 11 (V): CB 30.534 30.534 31.099 -0.565 RESID 11 (V): H 7.918 7.918 8.448 -0.530 RESID 12 (N): N 116.971 116.971 118.181 -1.210 RESID 12 (N): C 177.445 177.445 178.272 -0.827 RESID 12 (N): CA 56.112 56.112 56.287 -0.175 RESID 12 (N): CB 37.633 37.633 38.454 -0.821 RESID 12 (N): H 7.993 7.993 8.722 -0.729 RESID 13 (H): N 120.258 120.258 120.325 -0.067 RESID 13 (H): C 177.862 177.862 177.768 0.094 RESID 13 (H): CA 59.098 59.098 59.010 0.088 RESID 13 (H): CB 31.232 31.232 30.690 0.542 RESID 13 (H): H 7.741 7.741 8.369 -0.628 RESID 14 (L): N 116.641 116.641 119.619 -2.978 RESID 14 (L): C 179.186 179.186 178.315 0.871 RESID 14 (L): CA 56.757 56.757 58.234 -1.477 RESID 14 (L): CB 41.119 41.119 41.600 -0.481 RESID 14 (L): H 8.221 8.221 8.509 -0.288 RESID 15 (R): N 115.957 115.957 114.688 1.269 RESID 15 (R): C 176.330 176.330 178.155 -1.825 RESID 15 (R): CA 59.703 59.703 58.561 1.142 RESID 15 (R): CB 29.077 29.077 30.528 -1.451 RESID 15 (R): H 7.968 7.968 8.331 -0.363 RESID 16 (S): N 109.395 109.395 115.227 -5.832 RESID 16 (S): C 176.024 176.024 174.995 1.029 RESID 16 (S): CA 57.282 57.282 60.114 -2.832 RESID 16 (S): CB 63.683 63.683 63.647 0.036 RESID 16 (S): H 6.963 6.963 7.452 -0.488 RESID 17 (R): N 122.775 122.775 121.724 1.051 RESID 17 (R): C 174.590 174.590 173.899 0.691 RESID 17 (R): CA 56.273 56.273 54.953 1.320 RESID 17 (R): CB 31.802 31.802 30.587 1.215 RESID 17 (R): H 7.781 7.781 8.208 -0.427 RESID 18 (L): N 122.421 122.421 125.920 -3.499 RESID 18 (L): C 176.281 176.281 174.042 2.239 RESID 18 (L): CA 54.780 54.780 54.497 0.283 RESID 18 (L): CB 43.211 43.211 46.932 -3.721 RESID 18 (L): H 8.650 8.650 7.733 0.917 RESID 19 (A): N 126.441 126.441 126.533 -0.092 RESID 19 (A): C 173.904 173.904 174.867 -0.963 RESID 19 (A): CA 50.866 50.866 51.682 -0.816 RESID 19 (A): CB 22.865 22.865 22.226 0.639 RESID 19 (A): H 8.609 8.609 8.887 -0.278 RESID 20 (F): N 114.600 114.600 118.902 -4.302 RESID 20 (F): C 172.592 172.592 173.944 -1.352 RESID 20 (F): CA 55.789 55.789 54.948 0.841 RESID 20 (F): CB 41.689 41.689 42.648 -0.959 RESID 20 (F): H 8.801 8.801 9.046 -0.245 RESID 21 (E): N 122.873 122.873 122.881 -0.008 RESID 21 (E): C 174.872 174.872 175.268 -0.396 RESID 21 (E): CA 55.062 55.062 54.952 0.110 RESID 21 (E): CB 30.725 30.725 31.146 -0.421 RESID 21 (E): H 7.847 7.847 9.150 -1.303 RESID 22 (Y): N 126.270 126.270 126.783 -0.513 RESID 22 (Y): C 174.872 174.872 174.697 0.175 RESID 22 (Y): CA 55.748 55.748 56.733 -0.985 RESID 22 (Y): CB 40.105 40.105 40.979 -0.874 RESID 22 (Y): H 8.806 8.806 9.190 -0.384 RESID 23 (N): N 128.420 128.420 126.169 2.251 RESID 23 (N): C 175.435 175.435 175.147 0.288 RESID 23 (N): CA 53.005 53.005 53.556 -0.551 RESID 23 (N): CB 36.365 36.365 37.636 -1.271 RESID 23 (N): H 8.943 8.943 9.094 -0.151 RESID 24 (G): N 104.067 104.067 102.065 2.002 RESID 24 (G): C 173.707 173.707 173.804 -0.097 RESID 24 (G): CA 44.934 44.934 44.972 -0.038 RESID 24 (G): H 8.534 8.534 8.200 0.334 RESID 25 (Q): N 120.038 120.038 119.921 0.117 RESID 25 (Q): C 173.744 173.744 174.783 -1.039 RESID 25 (Q): CA 53.327 53.327 54.618 -1.291 RESID 25 (Q): CB 30.661 30.661 30.224 0.437 RESID 25 (Q): H 7.595 7.595 7.852 -0.257 RESID 26 (L): N 124.681 124.681 124.711 -0.030 RESID 26 (L): C 175.987 175.987 176.248 -0.261 RESID 26 (L): CA 54.013 54.013 54.390 -0.377 RESID 26 (L): CB 40.865 40.865 42.577 -1.712 RESID 26 (L): H 8.382 8.382 8.568 -0.186 RESID 27 (I): N 130.779 130.779 127.243 3.536 RESID 27 (I): C 175.215 175.215 174.347 0.868 RESID 27 (I): CA 59.259 59.259 59.636 -0.377 RESID 27 (I): CB 35.732 35.732 38.119 -2.387 RESID 27 (I): H 8.882 8.882 8.950 -0.068 RESID 28 (K): N 126.160 126.160 127.427 -1.267 RESID 28 (K): C 176.771 176.771 175.727 1.044 RESID 28 (K): CA 56.838 56.838 54.996 1.842 RESID 28 (K): CB 31.739 31.739 33.101 -1.362 RESID 28 (K): H 8.165 8.165 8.352 -0.187 RESID 29 (I): N 126.380 126.380 121.239 5.141 RESID 29 (I): C 175.877 175.877 174.077 1.800 RESID 29 (I): CA 60.308 60.308 60.435 -0.127 RESID 29 (I): CB 37.063 37.063 39.687 -2.624 RESID 29 (I): H 8.019 8.019 8.707 -0.688 RESID 30 (L): N 129.215 129.215 122.322 6.893 RESID 30 (L): C 178.867 178.867 178.118 0.749 RESID 30 (L): CA 54.619 54.619 53.350 1.269 RESID 30 (L): CB 40.865 40.865 45.535 -4.670 RESID 30 (L): H 8.917 8.917 8.332 0.585 RESID 31 (S): N 117.997 117.997 116.287 1.710 RESID 31 (S): C 177.396 177.396 175.646 1.750 RESID 31 (S): CA 61.236 61.236 60.713 0.523 RESID 31 (S): CB 62.035 62.035 63.186 -1.151 RESID 31 (S): H 8.594 8.594 8.843 -0.249 RESID 32 (K): N 116.189 116.189 119.252 -3.063 RESID 32 (K): C 176.244 176.244 177.227 -0.983 RESID 32 (K): CA 57.403 57.403 58.038 -0.635 RESID 32 (K): CB 30.281 30.281 32.456 -2.175 RESID 32 (K): H 8.029 8.029 8.376 -0.347 RESID 33 (N): N 119.061 119.061 115.084 3.977 RESID 33 (N): C 172.384 172.384 174.352 -1.968 RESID 33 (N): CA 52.157 52.157 53.888 -1.731 RESID 33 (N): CB 38.267 38.267 41.116 -2.849 RESID 33 (N): H 7.902 7.902 7.860 0.042 RESID 34 (I): N 120.038 120.038 119.273 0.765 RESID 34 (I): C 175.607 175.607 174.207 1.400 RESID 34 (I): CA 60.550 60.550 60.399 0.151 RESID 34 (I): CB 38.964 38.964 41.770 -2.806 RESID 34 (I): H 7.443 7.443 7.717 -0.274 RESID 35 (V): N 129.435 129.435 125.359 4.076 RESID 35 (V): C 175.386 175.386 174.535 0.851 RESID 35 (V): CA 60.026 60.026 60.124 -0.098 RESID 35 (V): CB 34.781 34.781 35.715 -0.934 RESID 35 (V): H 9.533 9.533 8.843 0.690 RESID 36 (A): N 130.571 130.571 128.339 2.232 RESID 36 (A): C 177.347 177.347 176.397 0.950 RESID 36 (A): CA 52.399 52.399 51.622 0.777 RESID 36 (A): CB 17.858 17.858 18.751 -0.893 RESID 36 (A): H 8.665 8.665 8.337 0.328 RESID 37 (V): N 115.395 115.395 119.305 -3.910 RESID 37 (V): C 174.455 174.455 175.556 -1.101 RESID 37 (V): CA 59.380 59.380 58.825 0.555 RESID 37 (V): CB 32.943 32.943 34.105 -1.162 RESID 37 (V): H 8.079 8.079 8.282 -0.203 RESID 38 (G): N 107.672 107.672 108.020 -0.348 RESID 38 (G): C 173.364 173.364 175.485 -2.121 RESID 38 (G): CA 46.185 46.185 46.269 -0.084 RESID 38 (G): H 7.579 7.579 8.488 -0.909 RESID 39 (S): N 121.052 121.052 120.349 0.703 RESID 39 (S): C 175.570 175.570 176.133 -0.563 RESID 39 (S): CA 61.801 61.801 61.591 0.210 RESID 39 (S): CB 62.478 62.478 62.976 -0.498 RESID 39 (S): H 8.953 8.953 8.431 0.522 RESID 40 (L): N 121.553 121.553 121.467 0.086 RESID 40 (L): C 180.203 180.203 178.475 1.728 RESID 40 (L): CA 58.129 58.129 58.198 -0.069 RESID 40 (L): CB 41.753 41.753 41.835 -0.082 RESID 40 (L): H 8.195 8.195 7.270 0.925 RESID 41 (R): N 121.956 121.956 118.028 3.928 RESID 41 (R): C 177.323 177.323 177.961 -0.638 RESID 41 (R): CA 58.331 58.331 57.858 0.473 RESID 41 (R): CB 28.443 28.443 29.930 -1.487 RESID 41 (R): H 6.873 6.873 7.383 -0.510 RESID 42 (R): N 114.600 114.600 116.355 -1.755 RESID 42 (R): C 172.911 172.911 175.814 -2.903 RESID 42 (R): CA 57.242 57.242 57.001 0.241 RESID 42 (R): CB 29.140 29.140 30.837 -1.697 RESID 42 (R): H 7.438 7.438 8.075 -0.637 RESID 43 (E): N 113.354 113.354 114.783 -1.429 RESID 43 (E): C 175.999 175.999 175.482 0.517 RESID 43 (E): CA 56.556 56.556 56.977 -0.421 RESID 43 (E): CB 25.337 25.337 26.809 -1.472 RESID 43 (E): H 7.564 7.564 7.742 -0.178 RESID 44 (E): N 119.696 119.696 120.889 -1.193 RESID 44 (E): C 175.423 175.423 176.073 -0.650 RESID 44 (E): CA 56.838 56.838 54.402 2.436 RESID 44 (E): CB 28.696 28.696 28.410 0.286 RESID 44 (E): H 7.261 7.261 7.671 -0.410 RESID 45 (K): N 117.435 117.435 121.690 -4.255 RESID 45 (K): C 177.715 177.715 176.791 0.924 RESID 45 (K): CA 59.219 59.219 58.742 0.477 RESID 45 (K): CB 32.119 32.119 32.682 -0.563 RESID 45 (K): H 7.938 7.938 7.711 0.227 RESID 46 (M): N 115.847 115.847 116.953 -1.106 RESID 46 (M): CA 52.520 52.520 53.429 -0.909 RESID 46 (M): CB 33.450 33.450 31.983 1.467 RESID 46 (M): H 7.595 7.595 7.703 -0.108 RESID 47 (L): N 121.627 121.627 124.667 -3.040 RESID 47 (L): CA 53.126 53.126 54.897 -1.771 RESID 47 (L): CB 43.070 43.070 43.018 0.052 RESID 47 (L): H 9.220 9.220 8.639 0.581 RESID 49 (D): N 117.093 117.093 118.097 -1.004 RESID 49 (D): C 173.340 173.340 174.348 -1.008 RESID 49 (D): CA 51.794 51.794 53.241 -1.447 RESID 49 (D): CB 43.006 43.006 44.778 -1.772 RESID 49 (D): H 7.761 7.761 7.710 0.051 RESID 50 (V): N 119.012 119.012 116.406 2.606 RESID 50 (V): C 173.070 173.070 173.675 -0.605 RESID 50 (V): CA 61.842 61.842 59.757 2.086 RESID 50 (V): CB 32.563 32.563 33.712 -1.149 RESID 50 (V): H 8.089 8.089 8.611 -0.522 RESID 51 (D): N 127.064 127.064 125.000 2.064 RESID 51 (D): C 174.565 174.565 175.080 -0.515 RESID 51 (D): CA 52.157 52.157 52.561 -0.404 RESID 51 (D): CB 42.640 42.640 43.817 -1.177 RESID 51 (D): H 8.069 8.069 8.065 0.004 RESID 52 (L): N 121.627 121.627 119.520 2.107 RESID 52 (L): C 174.063 174.063 174.713 -0.650 RESID 52 (L): CA 52.682 52.682 53.347 -0.665 RESID 52 (L): CB 44.351 44.351 47.157 -2.806 RESID 52 (L): H 8.852 8.852 8.895 -0.043 RESID 53 (L): N 123.093 123.093 123.161 -0.068 RESID 53 (L): CA 55.991 55.991 54.249 1.742 RESID 53 (L): CB 42.133 42.133 44.699 -2.566 RESID 53 (L): H 9.362 9.362 9.055 0.307 RESID 54 (I): N 123.777 123.777 129.261 -5.484 RESID 54 (I): CA 55.062 55.062 59.120 -4.058 RESID 54 (I): CB 33.070 33.070 40.418 -7.348 RESID 54 (I): H 8.907 8.907 9.318 -0.411 RESID 58 (E): N 114.710 114.710 117.102 -2.392 RESID 58 (E): CA 54.377 54.377 55.602 -1.224 RESID 58 (E): CB 31.422 31.422 33.017 -1.595 RESID 58 (E): H 6.716 6.716 7.410 -0.694 RESID 61 (L): N 115.957 115.957 119.759 -3.802 RESID 61 (L): C 178.512 178.512 178.670 -0.158 RESID 61 (L): CA 54.780 54.780 57.341 -2.561 RESID 61 (L): CB 41.119 41.119 41.874 -0.755 RESID 61 (L): H 7.307 7.307 7.770 -0.463 RESID 62 (L): N 120.038 120.038 119.540 0.498 RESID 62 (L): C 177.874 177.874 178.696 -0.822 RESID 62 (L): CA 58.936 58.936 58.602 0.334 RESID 62 (L): CB 40.739 40.739 41.992 -1.253 RESID 62 (L): H 7.327 7.327 8.108 -0.781 RESID 63 (K): N 114.600 114.600 115.843 -1.243 RESID 63 (K): C 175.460 175.460 177.946 -2.486 RESID 63 (K): CA 57.564 57.564 58.863 -1.299 RESID 63 (K): CB 30.725 30.725 32.566 -1.841 RESID 63 (K): H 7.973 7.973 7.696 0.277 RESID 64 (H): N 115.273 115.273 115.383 -0.110 RESID 64 (H): CA 56.112 56.112 54.680 1.432 RESID 64 (H): CB 32.436 32.436 29.998 2.438 RESID 64 (H): H 7.544 7.544 7.484 0.060 RESID 65 (V): N 118.682 118.682 118.990 -0.308 RESID 65 (V): CA 66.038 66.038 62.700 3.338 RESID 65 (V): CB 30.027 30.027 32.248 -2.221 RESID 65 (V): H 6.787 6.787 7.159 -0.372 RESID 68 (N): N 112.108 112.108 117.821 -5.713 RESID 68 (N): C 174.884 174.884 173.953 0.931 RESID 68 (N): CA 51.027 51.027 52.424 -1.397 RESID 68 (N): CB 40.232 40.232 39.547 0.685 RESID 68 (N): H 7.009 7.009 8.306 -1.297 RESID 69 (I): N 123.325 123.325 123.492 -0.167 RESID 69 (I): C 174.394 174.394 175.449 -1.055 RESID 69 (I): CA 60.107 60.107 61.609 -1.502 RESID 69 (I): CB 38.267 38.267 38.469 -0.202 RESID 69 (I): H 7.150 7.150 8.229 -1.079 RESID 70 (R): N 126.722 126.722 127.941 -1.219 RESID 70 (R): C 174.590 174.590 174.354 0.236 RESID 70 (R): CA 53.247 53.247 54.057 -0.810 RESID 70 (R): CB 32.372 32.372 34.760 -2.388 RESID 70 (R): H 8.902 8.902 9.226 -0.324 RESID 71 (I): N 119.978 119.978 119.860 0.118 RESID 71 (I): C 175.583 175.583 175.854 -0.271 RESID 71 (I): CA 59.824 59.824 59.715 0.109 RESID 71 (I): CB 37.760 37.760 40.179 -2.419 RESID 71 (I): H 7.491 7.491 8.742 -1.252 RESID 72 (K): N 128.530 128.530 124.494 4.036 RESID 72 (K): C 177.703 177.703 176.325 1.378 RESID 72 (K): CA 57.201 57.201 54.815 2.386 RESID 72 (K): CB 31.485 31.485 31.105 0.380 RESID 72 (K): H 8.523 8.523 8.597 -0.074 RESID 73 (G): N 113.806 113.806 110.376 3.430 RESID 73 (G): C 173.781 173.781 172.775 1.006 RESID 73 (G): CA 45.822 45.822 45.219 0.603 RESID 73 (G): H 8.791 8.791 8.378 0.413 RESID 74 (L): N 120.490 120.490 117.946 2.544 RESID 74 (L): C 175.840 175.840 173.462 2.378 RESID 74 (L): CA 53.691 53.691 54.517 -0.826 RESID 74 (L): CB 44.161 44.161 45.163 -1.002 RESID 74 (L): H 7.393 7.393 7.290 0.103 RESID 75 (S): N 120.038 120.038 115.611 4.427 RESID 75 (S): C 173.205 173.205 173.193 0.012 RESID 75 (S): CA 57.887 57.887 57.985 -0.098 RESID 75 (S): CB 63.049 63.049 64.820 -1.772 RESID 75 (S): H 8.917 8.917 8.090 0.827 RESID 76 (F): N 119.586 119.586 117.703 1.883 RESID 76 (F): C 173.536 173.536 173.747 -0.211 RESID 76 (F): CA 55.426 55.426 56.443 -1.016 RESID 76 (F): CB 42.006 42.006 42.173 -0.167 RESID 76 (F): H 8.003 8.003 8.526 -0.523 RESID 77 (S): N 114.943 114.943 116.028 -1.085 RESID 77 (S): C 173.438 173.438 172.176 1.262 RESID 77 (S): CA 56.152 56.152 57.250 -1.098 RESID 77 (S): CB 65.204 65.204 65.928 -0.724 RESID 77 (S): H 8.907 8.907 8.793 0.114 RESID 78 (V): N 124.791 124.791 124.769 0.022 RESID 78 (V): CA 62.044 62.044 60.046 1.998 RESID 78 (V): CB 32.182 32.182 34.986 -2.804 RESID 78 (V): H 8.892 8.892 8.233 0.659 RESID 79 (K): N 129.667 129.667 129.164 0.503 RESID 79 (K): CA 56.192 56.192 53.492 2.700 RESID 79 (K): CB 32.372 32.372 33.423 -1.051 RESID 79 (K): H 9.049 9.049 8.864 0.185 RESID 82 (G): N 117.263 117.263 113.465 3.798 RESID 82 (G): C 171.710 171.710 174.545 -2.835 RESID 82 (G): CA 43.925 43.925 46.583 -2.658 RESID 82 (G): H 8.044 8.044 8.471 -0.427 RESID 83 (E): N 117.203 117.203 122.392 -5.189 RESID 83 (E): C 178.695 178.695 178.143 0.552 RESID 83 (E): CA 58.977 58.977 57.850 1.127 RESID 83 (E): CB 29.837 29.837 30.207 -0.370 RESID 83 (E): H 8.296 8.296 8.621 -0.325 RESID 84 (R): N 113.818 113.818 119.373 -5.555 RESID 84 (R): C 175.877 175.877 175.266 0.611 RESID 84 (R): CA 53.731 53.731 55.190 -1.459 RESID 84 (R): CB 31.295 31.295 28.988 2.307 RESID 84 (R): H 8.342 8.342 8.018 0.324 RESID 85 (K): N 119.354 119.354 121.357 -2.003 RESID 85 (K): C 174.516 174.516 174.347 0.169 RESID 85 (K): CA 54.740 54.740 55.666 -0.926 RESID 85 (K): CB 34.844 34.844 34.915 -0.071 RESID 85 (K): H 6.822 6.822 7.726 -0.904 RESID 86 (C): N 125.928 125.928 124.218 1.710 RESID 86 (C): C 171.600 171.600 173.425 -1.825 RESID 86 (C): CA 55.627 55.627 57.922 -2.295 RESID 86 (C): CB 30.344 30.344 30.508 -0.164 RESID 86 (C): H 9.084 9.084 9.519 -0.435 RESID 87 (V): N 126.612 126.612 126.066 0.546 RESID 87 (V): C 174.431 174.431 174.544 -0.113 RESID 87 (V): CA 61.317 61.317 61.869 -0.552 RESID 87 (V): CB 33.196 33.196 32.251 0.945 RESID 87 (V): H 8.705 8.705 8.775 -0.070 RESID 88 (L): N 127.748 127.748 123.307 4.441 RESID 88 (L): C 175.227 175.227 174.493 0.734 RESID 88 (L): CA 52.520 52.520 52.583 -0.063 RESID 88 (L): CB 44.605 44.605 46.170 -1.565 RESID 88 (L): H 9.417 9.417 8.688 0.729 RESID 89 (F): N 120.981 120.981 118.622 2.359 RESID 89 (F): C 176.906 176.906 175.983 0.923 RESID 89 (F): CA 55.587 55.587 55.738 -0.151 RESID 89 (F): CB 38.901 38.901 41.686 -2.785 RESID 89 (F): H 8.937 8.937 8.530 0.407 RESID 90 (I): N 119.928 119.928 118.478 1.450 RESID 90 (I): C 173.781 173.781 175.172 -1.391 RESID 90 (I): CA 58.654 58.654 59.635 -0.981 RESID 90 (I): CB 40.612 40.612 39.019 1.593 RESID 90 (I): H 9.230 9.230 9.122 0.108 RESID 91 (E): N 124.339 124.339 125.419 -1.080 RESID 91 (E): C 175.607 175.607 175.383 0.224 RESID 91 (E): CA 54.619 54.619 54.708 -0.089 RESID 91 (E): CB 29.837 29.837 32.514 -2.677 RESID 91 (E): H 8.175 8.175 8.940 -0.765 RESID 92 (W): N 127.516 127.516 124.976 2.540 RESID 92 (W): C 175.203 175.203 176.255 -1.052 RESID 92 (W): CA 56.233 56.233 54.538 1.695 RESID 92 (W): CB 30.661 30.661 29.434 1.227 RESID 92 (W): H 9.306 9.306 8.610 0.696 RESID 93 (E): N 127.834 127.834 125.402 2.432 RESID 93 (E): C 175.668 175.668 176.043 -0.375 RESID 93 (E): CA 56.878 56.878 57.798 -0.920 RESID 93 (E): CB 26.034 26.034 27.951 -1.917 RESID 93 (E): H 8.796 8.796 9.210 -0.414 RESID 94 (K): N 108.931 108.931 112.594 -3.663 RESID 94 (K): C 175.423 175.423 175.707 -0.284 RESID 94 (K): CA 57.443 57.443 57.520 -0.077 RESID 94 (K): CB 28.633 28.633 31.045 -2.412 RESID 94 (K): H 8.498 8.498 8.481 0.017 RESID 95 (K): N 121.737 121.737 120.575 1.162 RESID 95 (K): C 174.443 174.443 174.771 -0.328 RESID 95 (K): CA 54.417 54.417 56.185 -1.768 RESID 95 (K): CB 34.464 34.464 34.278 0.186 RESID 95 (K): H 7.761 7.761 7.623 0.138 RESID 96 (T): N 116.067 116.067 116.101 -0.034 RESID 96 (T): C 174.296 174.296 173.600 0.696 RESID 96 (T): CA 61.115 61.115 61.061 0.054 RESID 96 (T): CB 69.450 69.450 71.340 -1.890 RESID 96 (T): H 7.761 7.761 8.084 -0.323 RESID 97 (Y): N 124.229 124.229 124.255 -0.026 RESID 97 (Y): C 173.536 173.536 174.140 -0.604 RESID 97 (Y): CA 55.950 55.950 56.318 -0.368 RESID 97 (Y): CB 41.182 41.182 42.382 -1.200 RESID 97 (Y): H 9.018 9.018 9.150 -0.132 RESID 98 (Q): N 123.435 123.435 122.768 0.667 RESID 98 (Q): C 173.266 173.266 173.955 -0.689 RESID 98 (Q): CA 55.143 55.143 55.572 -0.429 RESID 98 (Q): CB 29.013 29.013 30.591 -1.578 RESID 98 (Q): H 8.781 8.781 9.192 -0.411 RESID 99 (L): N 130.119 130.119 129.180 0.939 RESID 99 (L): C 173.867 173.867 174.047 -0.180 RESID 99 (L): CA 52.520 52.520 53.313 -0.793 RESID 99 (L): CB 44.605 44.605 46.245 -1.640 RESID 99 (L): H 9.104 9.104 9.145 -0.041 RESID 100 (D): N 125.182 125.182 127.465 -2.283 RESID 100 (D): C 172.837 172.837 174.256 -1.419 RESID 100 (D): CA 51.754 51.754 53.775 -2.021 RESID 100 (D): CB 39.344 39.344 42.996 -3.652 RESID 100 (D): H 9.089 9.089 8.660 0.429 RESID 101 (L): N 121.174 121.174 127.917 -6.743 RESID 101 (L): C 174.529 174.529 174.606 -0.077 RESID 101 (L): CA 51.915 51.915 53.701 -1.786 RESID 101 (L): CB 43.908 43.908 45.294 -1.386 RESID 101 (L): H 8.458 8.458 9.163 -0.705 RESID 102 (F): N 119.464 119.464 126.440 -6.976 RESID 102 (F): C 176.293 176.293 174.971 1.322 RESID 102 (F): CA 54.054 54.054 54.838 -0.784 RESID 102 (F): CB 41.880 41.880 42.271 -0.391 RESID 102 (F): H 8.281 8.281 9.336 -1.055 RESID 103 (T): N 108.576 108.576 117.535 -8.959 RESID 103 (T): C 174.933 174.933 173.289 1.644 RESID 103 (T): CA 57.726 57.726 60.373 -2.647 RESID 103 (T): CB 71.288 71.288 69.124 2.164 RESID 103 (T): H 7.872 7.872 8.440 -0.568 RESID 104 (A): N 122.885 122.885 129.306 -6.421 RESID 104 (A): C 175.754 175.754 174.835 0.919 RESID 104 (A): CA 50.018 50.018 49.785 0.233 RESID 104 (A): CB 22.485 22.485 22.611 -0.126 RESID 104 (A): H 8.660 8.660 9.350 -0.690 RESID 105 (L): N 120.881 120.881 120.148 0.733 RESID 105 (L): C 179.504 179.504 178.556 0.948 RESID 105 (L): CA 53.247 53.247 54.112 -0.865 RESID 105 (L): CB 41.753 41.753 42.905 -1.152 RESID 105 (L): H 8.226 8.226 8.085 0.141 RESID 106 (A): N 124.901 124.901 124.055 0.846 RESID 106 (A): C 181.269 181.269 179.109 2.160 RESID 106 (A): CA 56.313 56.313 54.630 1.683 RESID 106 (A): CB 17.224 17.224 19.081 -1.857 RESID 106 (A): H 8.392 8.392 8.590 -0.198 RESID 107 (E): N 116.409 116.409 116.927 -0.518 RESID 107 (E): C 177.764 177.764 177.164 0.600 RESID 107 (E): CA 58.533 58.533 58.154 0.380 RESID 107 (E): CB 27.936 27.936 29.567 -1.631 RESID 107 (E): H 9.664 9.664 8.718 0.946 RESID 108 (E): N 116.189 116.189 117.314 -1.125 RESID 108 (E): CA 55.143 55.143 56.533 -1.390 RESID 108 (E): CB 29.837 29.837 28.676 1.161 RESID 108 (E): H 7.589 7.589 7.522 0.067 RESID 109 (K): N 119.928 119.928 121.527 -1.599 RESID 109 (K): CA 62.851 62.851 61.210 1.641 RESID 109 (K): CB 30.471 30.471 30.564 -0.093 RESID 109 (K): H 7.514 7.514 7.603 -0.089 RESID 111 (Y): N 114.930 114.930 119.048 -4.118 RESID 111 (Y): C 179.504 179.504 177.695 1.809 RESID 111 (Y): CA 59.017 59.017 61.709 -2.692 RESID 111 (Y): CB 35.668 35.668 37.680 -2.012 RESID 111 (Y): H 6.393 6.393 8.528 -2.135 RESID 112 (A): N 124.901 124.901 122.066 2.835 RESID 112 (A): C 179.173 179.173 179.463 -0.290 RESID 112 (A): CA 54.901 54.901 55.448 -0.547 RESID 112 (A): CB 18.112 18.112 18.304 -0.192 RESID 112 (A): H 8.554 8.554 8.063 0.491 RESID 113 (I): N 119.464 119.464 119.936 -0.472 RESID 113 (I): C 178.499 178.499 177.664 0.835 RESID 113 (I): CA 66.281 66.281 64.077 2.204 RESID 113 (I): CB 37.316 37.316 37.831 -0.515 RESID 113 (I): H 8.680 8.680 7.697 0.983 RESID 114 (F): N 122.922 122.922 122.152 0.770 RESID 114 (F): C 178.217 178.217 178.005 0.212 RESID 114 (F): CA 61.559 61.559 60.168 1.391 RESID 114 (F): CB 39.471 39.471 38.536 0.935 RESID 114 (F): H 7.721 7.721 8.459 -0.738 RESID 115 (H): N 118.560 118.560 119.009 -0.449 RESID 115 (H): C 177.286 177.286 176.848 0.438 RESID 115 (H): CA 59.380 59.380 59.698 -0.318 RESID 115 (H): CB 31.865 31.865 30.242 1.623 RESID 115 (H): H 8.155 8.155 8.419 -0.264 RESID 116 (F): N 111.472 111.472 116.663 -5.191 RESID 116 (F): C 179.026 179.026 177.920 1.106 RESID 116 (F): CA 59.461 59.461 59.761 -0.300 RESID 116 (F): CB 37.189 37.189 38.951 -1.762 RESID 116 (F): H 8.564 8.564 8.025 0.539 RESID 117 (T): N 119.012 119.012 112.409 6.603 RESID 117 (T): C 172.935 172.935 175.746 -2.811 RESID 117 (T): CA 67.088 67.088 65.253 1.835 RESID 117 (T): CB 37.126 37.126 69.073 -31.947 RESID 117 (T): H 7.620 7.620 8.379 -0.759 RESID 118 (G): N 107.917 107.917 110.230 -2.313 RESID 118 (G): CA 44.167 44.167 42.415 1.752 RESID 118 (G): H 6.666 6.666 7.711 -1.045 RESID 121 (S): N 113.354 113.354 118.356 -5.002 RESID 121 (S): C 176.061 176.061 175.920 0.141 RESID 121 (S): CA 61.035 61.035 62.491 -1.456 RESID 121 (S): H 8.322 8.322 8.432 -0.110 RESID 122 (Y): N 124.681 124.681 121.192 3.489 RESID 122 (Y): C 176.293 176.293 176.932 -0.639 RESID 122 (Y): CA 59.057 59.057 60.817 -1.760 RESID 122 (Y): CB 38.711 38.711 38.052 0.659 RESID 122 (Y): H 6.514 6.514 8.171 -1.657 RESID 123 (L): N 117.997 117.997 119.588 -1.591 RESID 123 (L): C 179.774 179.774 179.047 0.727 RESID 123 (L): CA 56.878 56.878 56.632 0.246 RESID 123 (L): CB 39.978 39.978 40.896 -0.918 RESID 123 (L): H 7.428 7.428 7.198 0.230 RESID 124 (I): N 119.012 119.012 120.957 -1.945 RESID 124 (I): C 178.830 178.830 178.078 0.752 RESID 124 (I): CA 65.151 65.151 65.299 -0.148 RESID 124 (I): CB 37.063 37.063 37.272 -0.209 RESID 124 (I): H 8.453 8.453 8.413 0.040 RESID 125 (R): N 121.174 121.174 119.135 2.039 RESID 125 (R): C 179.762 179.762 178.964 0.798 RESID 125 (R): CA 59.057 59.057 57.775 1.282 RESID 125 (R): CB 28.950 28.950 29.223 -0.273 RESID 125 (R): H 7.004 7.004 8.114 -1.110 RESID 126 (I): N 122.299 122.299 120.552 1.747 RESID 126 (I): C 178.352 178.352 177.596 0.756 RESID 126 (I): CA 62.205 62.205 64.813 -2.608 RESID 126 (I): CB 35.415 35.415 37.071 -1.656 RESID 126 (I): H 7.579 7.579 8.055 -0.476 RESID 127 (R): N 119.354 119.354 120.404 -1.050 RESID 127 (R): C 179.786 179.786 178.617 1.169 RESID 127 (R): CA 59.986 59.986 59.615 0.371 RESID 127 (R): CB 29.330 29.330 30.000 -0.670 RESID 127 (R): H 8.715 8.715 8.060 0.655 RESID 128 (A): N 122.873 122.873 120.608 2.265 RESID 128 (A): C 180.325 180.325 179.431 0.894 RESID 128 (A): CA 54.740 54.740 54.611 0.129 RESID 128 (A): CB 17.161 17.161 18.269 -1.108 RESID 128 (A): H 7.978 7.978 8.055 -0.077 RESID 129 (A): N 121.846 121.846 121.866 -0.020 RESID 129 (A): C 181.539 181.539 179.913 1.626 RESID 129 (A): CA 54.498 54.498 54.800 -0.302 RESID 129 (A): CB 17.478 17.478 18.655 -1.177 RESID 129 (A): H 7.519 7.519 8.138 -0.619 RESID 130 (L): N 119.134 119.134 118.405 0.729 RESID 130 (L): C 179.909 179.909 178.877 1.032 RESID 130 (L): CA 56.999 56.999 57.124 -0.126 RESID 130 (L): CB 40.422 40.422 41.738 -1.316 RESID 130 (L): H 8.296 8.296 8.707 -0.411 RESID 131 (K): N 122.299 122.299 120.251 2.048 RESID 131 (K): C 180.289 180.289 179.455 0.834 RESID 131 (K): CA 59.017 59.017 59.669 -0.652 RESID 131 (K): CB 31.232 31.232 32.086 -0.854 RESID 131 (K): H 8.281 8.281 7.851 0.430 RESID 132 (K): N 118.743 118.743 118.617 0.126 RESID 132 (K): C 177.482 177.482 177.796 -0.314 RESID 132 (K): CA 58.492 58.492 58.480 0.013 RESID 132 (K): CB 31.232 31.232 32.263 -1.031 RESID 132 (K): H 7.317 7.317 7.622 -0.305 RESID 133 (K): N 117.093 117.093 117.081 0.012 RESID 133 (K): C 174.614 174.614 175.996 -1.382 RESID 133 (K): CA 54.780 54.780 55.788 -1.008 RESID 133 (K): CB 32.182 32.182 32.850 -0.668 RESID 133 (K): H 7.327 7.327 7.660 -0.333 RESID 134 (N): N 113.012 113.012 115.933 -2.921 RESID 134 (N): C 173.965 173.965 173.345 0.620 RESID 134 (N): CA 54.296 54.296 54.149 0.147 RESID 134 (N): CB 36.175 36.175 37.740 -1.565 RESID 134 (N): H 7.938 7.938 8.023 -0.085 RESID 135 (Y): N 115.725 115.725 119.222 -3.497 RESID 135 (Y): C 176.342 176.342 174.921 1.421 RESID 135 (Y): CA 55.668 55.668 57.655 -1.987 RESID 135 (Y): CB 41.563 41.563 40.020 1.543 RESID 135 (Y): H 7.741 7.741 8.363 -0.622 RESID 136 (K): N 122.641 122.641 124.901 -2.260 RESID 136 (K): C 173.475 173.475 174.594 -1.119 RESID 136 (K): CA 54.901 54.901 54.608 0.293 RESID 136 (K): CB 34.718 34.718 36.500 -1.782 RESID 136 (K): H 9.296 9.296 8.847 0.449 RESID 137 (L): N 127.284 127.284 123.233 4.051 RESID 137 (L): C 175.423 175.423 176.111 -0.688 RESID 137 (L): CA 53.126 53.126 53.153 -0.027 RESID 137 (L): CB 45.746 45.746 42.488 3.258 RESID 137 (L): H 8.776 8.776 8.583 0.193 RESID 138 (N): N 125.818 125.818 119.265 6.553 RESID 138 (N): C 174.933 174.933 175.409 -0.476 RESID 138 (N): CA 52.117 52.117 52.442 -0.325 RESID 138 (N): CB 37.506 37.506 42.367 -4.861 RESID 138 (N): H 8.811 8.811 8.146 0.665 RESID 139 (Q): N 116.861 116.861 119.592 -2.731 RESID 139 (Q): CA 56.838 56.838 58.429 -1.591 RESID 139 (Q): CB 25.717 25.717 28.524 -2.807 RESID 139 (Q): H 9.220 9.220 8.937 0.283 RESID 140 (Y): N 120.600 120.600 120.466 0.134 RESID 140 (Y): CA 56.757 56.757 57.679 -0.923 RESID 140 (Y): CB 37.570 37.570 37.962 -0.391 RESID 140 (Y): H 8.549 8.549 8.546 0.003 RESID 141 (G): N 105.986 105.986 108.175 -2.189 RESID 141 (G): CA 43.844 43.844 44.475 -0.631 RESID 141 (G): H 7.186 7.186 7.794 -0.608 RESID 142 (L): N 120.038 120.038 117.173 2.865 RESID 142 (L): C 173.340 173.340 175.840 -2.500 RESID 142 (L): CA 52.520 52.520 53.230 -0.710 RESID 142 (L): CB 44.351 44.351 43.429 0.922 RESID 142 (L): H 7.539 7.539 8.475 -0.936 RESID 143 (F): N 124.229 124.229 120.030 4.199 RESID 143 (F): C 173.977 173.977 175.127 -1.150 RESID 143 (F): CA 52.641 52.641 55.177 -2.536 RESID 143 (F): CB 44.668 44.668 40.305 4.363 RESID 143 (F): H 9.084 9.084 8.953 0.131 RESID 144 (K): N 127.858 127.858 122.915 4.943 RESID 144 (K): C 175.092 175.092 176.680 -1.588 RESID 144 (K): CA 58.856 58.856 54.469 4.387 RESID 144 (K): CB 38.584 38.584 34.664 3.920 RESID 144 (K): H 9.281 9.281 8.817 0.464 RESID 145 (N): N 128.188 128.188 125.808 2.380 RESID 145 (N): C 175.779 175.779 174.935 0.844 RESID 145 (N): CA 57.726 57.726 54.425 3.301 RESID 145 (N): CB 34.654 34.654 37.385 -2.731 RESID 145 (N): H 9.205 9.205 9.072 0.133 RESID 146 (Q): N 129.655 129.655 111.766 17.889 RESID 146 (Q): C 175.399 175.399 174.463 0.936 RESID 146 (Q): CA 58.815 58.815 57.289 1.526 RESID 146 (Q): CB 32.626 32.626 28.290 4.336 RESID 146 (Q): H 8.983 8.983 8.795 0.188 RESID 147 (T): N 117.936 117.936 115.603 2.333 RESID 147 (T): C 173.254 173.254 173.536 -0.282 RESID 147 (T): CA 61.721 61.721 61.472 0.249 RESID 147 (T): CB 70.274 70.274 69.295 0.979 RESID 147 (T): H 8.029 8.029 7.809 0.220 RESID 148 (L): N 130.681 130.681 131.113 -0.432 RESID 148 (L): CA 55.466 55.466 55.490 -0.024 RESID 148 (L): CB 41.689 41.689 42.638 -0.949 RESID 148 (L): H 8.635 8.635 8.877 -0.242 RESID 149 (V): N 130.803 130.803 128.696 2.107 RESID 149 (V): CA 59.178 59.178 58.075 1.103 RESID 149 (V): CB 31.675 31.675 35.506 -3.831 RESID 149 (V): H 8.968 8.968 9.329 -0.361 RESID 151 (L): N 124.290 124.290 118.339 5.951 RESID 151 (L): CA 54.013 54.013 54.167 -0.154 RESID 151 (L): CB 44.098 44.098 39.608 4.490 RESID 151 (L): H 7.872 7.872 8.359 -0.487 RESID 153 (I): N 114.943 114.943 119.784 -4.841 RESID 153 (I): C 175.877 175.877 174.981 0.896 RESID 153 (I): CA 58.694 58.694 58.635 0.059 RESID 153 (I): CB 41.689 41.689 40.052 1.637 RESID 153 (I): H 7.125 7.125 7.662 -0.537 RESID 154 (T): N 111.766 111.766 109.498 2.268 RESID 154 (T): C 174.945 174.945 173.959 0.986 RESID 154 (T): CA 62.124 62.124 63.243 -1.119 RESID 154 (T): CB 70.718 70.718 69.737 0.981 RESID 154 (T): H 9.286 9.286 8.377 0.909 RESID 155 (T): N 111.766 111.766 112.314 -0.548 RESID 155 (T): CA 58.936 58.936 59.940 -1.004 RESID 155 (T): CB 72.683 72.683 71.466 1.216 RESID 155 (T): H 7.645 7.645 7.391 0.254 RESID 157 (K): N 119.464 119.464 119.050 0.414 RESID 157 (K): C 178.781 178.781 178.545 0.236 RESID 157 (K): CA 60.026 60.026 59.507 0.519 RESID 157 (K): CB 31.422 31.422 31.753 -0.331 RESID 157 (K): H 8.175 8.175 8.166 0.009 RESID 158 (E): N 118.340 118.340 118.531 -0.191 RESID 158 (E): C 178.867 178.867 179.181 -0.314 RESID 158 (E): CA 58.492 58.492 58.973 -0.481 RESID 158 (E): CB 29.330 29.330 28.676 0.654 RESID 158 (E): H 7.519 7.519 8.145 -0.626 RESID 159 (L): N 120.710 120.710 121.572 -0.862 RESID 159 (L): C 176.526 176.526 178.486 -1.960 RESID 159 (L): CA 58.170 58.170 58.120 0.050 RESID 159 (L): CB 39.915 39.915 41.620 -1.704 RESID 159 (L): H 7.524 7.524 7.889 -0.365 RESID 160 (I): N 118.217 118.217 118.926 -0.709 RESID 160 (I): C 177.213 177.213 177.930 -0.717 RESID 160 (I): CA 65.030 65.030 65.584 -0.554 RESID 160 (I): CB 37.506 37.506 37.241 0.265 RESID 160 (I): H 7.741 7.741 7.894 -0.153 RESID 161 (K): N 118.450 118.450 119.763 -1.313 RESID 161 (K): C 180.999 180.999 179.810 1.189 RESID 161 (K): CA 58.815 58.815 59.472 -0.657 RESID 161 (K): CB 30.978 30.978 32.224 -1.246 RESID 161 (K): H 7.382 7.382 7.960 -0.578 RESID 162 (E): N 121.846 121.846 121.065 0.781 RESID 162 (E): C 178.818 178.818 178.250 0.568 RESID 162 (E): CA 58.049 58.049 58.757 -0.708 RESID 162 (E): CB 27.936 27.936 29.336 -1.400 RESID 162 (E): H 8.210 8.210 7.848 0.362 RESID 163 (L): N 116.751 116.751 115.178 1.573 RESID 163 (L): C 176.784 176.784 177.315 -0.531 RESID 163 (L): CA 55.022 55.022 55.142 -0.120 RESID 163 (L): CB 41.309 41.309 41.918 -0.609 RESID 163 (L): H 7.796 7.796 7.477 0.319 RESID 164 (G): N 104.849 104.849 105.764 -0.915 RESID 164 (G): C 174.492 174.492 174.206 0.286 RESID 164 (G): CA 44.732 44.732 45.415 -0.683 RESID 164 (G): H 7.589 7.589 7.581 0.008 RESID 165 (F): N 118.902 118.902 118.886 0.016 RESID 165 (F): CA 55.668 55.668 56.429 -0.761 RESID 165 (F): CB 40.485 40.485 42.365 -1.880 RESID 165 (F): H 7.251 7.251 7.731 -0.480 RESID 166 (T): N 117.093 117.093 115.287 1.806 RESID 166 (T): CA 62.245 62.245 60.555 1.690 RESID 166 (T): CB 69.323 69.323 69.681 -0.358 RESID 166 (T): H 8.407 8.407 8.276 0.131 RESID 168 (R): N 127.431 127.431 120.983 6.448 RESID 168 (R): CA 52.238 52.238 54.357 -2.119 RESID 168 (R): CB 31.992 31.992 32.872 -0.880 RESID 168 (R): H 7.160 7.160 8.434 -1.274 RESID 171 (K): N 113.574 113.574 116.232 -2.658 RESID 171 (K): C 176.416 176.416 177.657 -1.241 RESID 171 (K): CA 57.605 57.605 58.199 -0.594 RESID 171 (K): CB 31.929 31.929 31.096 0.833 RESID 171 (K): H 8.210 8.210 8.253 -0.043 RESID 172 (K): N 117.313 117.313 118.857 -1.544 RESID 172 (K): C 175.717 175.717 176.101 -0.384 RESID 172 (K): CA 54.175 54.175 55.952 -1.777 RESID 172 (K): CB 31.612 31.612 32.886 -1.274 RESID 172 (K): H 7.761 7.761 7.727 0.034 RESID 173 (R): N 122.056 122.056 119.052 3.004 RESID 173 (R): C 172.850 172.850 174.781 -1.931 RESID 173 (R): CA 56.878 56.878 56.214 0.664 RESID 173 (R): CB 28.506 28.506 28.067 0.439 RESID 173 (R): H 6.885 6.885 7.464 -0.579 N HA C CA CB H RESID 3 (T): 0.327 ----- 0.476 0.446 0.049 0.411 RESID 4 (L): -0.307 ----- 0.119 -0.307 -2.518 -0.281 RESID 5 (I): -1.225 ----- 0.686 -0.857 -0.447 -0.304 RESID 6 (Q): 2.220 ----- 0.363 -0.820 0.432 -0.057 RESID 7 (G): 0.738 ----- -1.487 -0.007 ----- 0.672 RESID 8 (K): -1.476 ----- 0.773 0.398 -0.825 0.961 RESID 9 (K): 1.176 ----- 0.891 0.342 -0.884 -0.402 RESID 10 (I): 0.863 ----- -0.234 -1.376 -1.709 -0.697 RESID 11 (V): -0.027 ----- -0.727 0.334 -0.565 -0.530 RESID 12 (N): -1.210 ----- -0.827 -0.175 -0.821 -0.729 RESID 13 (H): -0.067 ----- 0.094 0.088 0.542 -0.628 RESID 14 (L): -2.978 ----- 0.871 -1.477 -0.481 -0.288 RESID 15 (R): 1.269 ----- -1.825 1.142 -1.451 -0.363 RESID 16 (S): -5.832 ----- 1.029 -2.832 0.036 -0.488 RESID 17 (R): 1.051 ----- 0.691 1.320 1.215 -0.427 RESID 18 (L): -3.499 ----- 2.239 0.283 -3.721 0.917 RESID 19 (A): -0.092 ----- -0.963 -0.816 0.639 -0.278 RESID 20 (F): -4.302 ----- -1.352 0.841 -0.959 -0.245 RESID 21 (E): -0.008 ----- -0.396 0.110 -0.421 -1.303 RESID 22 (Y): -0.513 ----- 0.175 -0.985 -0.874 -0.384 RESID 23 (N): 2.251 ----- 0.288 -0.551 -1.271 -0.151 RESID 24 (G): 2.002 ----- -0.097 -0.038 ----- 0.334 RESID 25 (Q): 0.117 ----- -1.039 -1.291 0.437 -0.257 RESID 26 (L): -0.030 ----- -0.261 -0.377 -1.712 -0.186 RESID 27 (I): 3.536 ----- 0.868 -0.377 -2.387 -0.068 RESID 28 (K): -1.267 ----- 1.044 1.842 -1.362 -0.187 RESID 29 (I): 5.141 ----- 1.800 -0.127 -2.624 -0.688 RESID 30 (L): 6.893 ----- 0.749 1.269 -4.670 0.585 RESID 31 (S): 1.710 ----- 1.750 0.523 -1.151 -0.249 RESID 32 (K): -3.063 ----- -0.983 -0.635 -2.175 -0.347 RESID 33 (N): 3.977 ----- -1.968 -1.731 -2.849 0.042 RESID 34 (I): 0.765 ----- 1.400 0.151 -2.806 -0.274 RESID 35 (V): 4.076 ----- 0.851 -0.098 -0.934 0.690 RESID 36 (A): 2.232 ----- 0.950 0.777 -0.893 0.328 RESID 37 (V): -3.910 ----- -1.101 0.555 -1.162 -0.203 RESID 38 (G): -0.348 ----- -2.121 -0.084 ----- -0.909 RESID 39 (S): 0.703 ----- -0.563 0.210 -0.498 0.522 RESID 40 (L): 0.086 ----- 1.728 -0.069 -0.082 0.925 RESID 41 (R): 3.928 ----- -0.638 0.473 -1.487 -0.510 RESID 42 (R): -1.755 ----- -2.903 0.241 -1.697 -0.637 RESID 43 (E): -1.429 ----- 0.517 -0.421 -1.472 -0.178 RESID 44 (E): -1.193 ----- -0.650 2.436 0.286 -0.410 RESID 45 (K): -4.255 ----- 0.924 0.477 -0.563 0.227 RESID 46 (M): -1.106 ----- ----- -0.909 1.467 -0.108 RESID 47 (L): -3.040 ----- ----- -1.771 0.052 0.581 RESID 49 (D): -1.004 ----- -1.008 -1.447 -1.772 0.051 RESID 50 (V): 2.606 ----- -0.605 2.086 -1.149 -0.522 RESID 51 (D): 2.064 ----- -0.515 -0.404 -1.177 0.004 RESID 52 (L): 2.107 ----- -0.650 -0.665 -2.806 -0.043 RESID 53 (L): -0.068 ----- ----- 1.742 -2.566 0.307 RESID 54 (I): -5.484 ----- ----- -4.058 -7.348 -0.411 RESID 58 (E): -2.392 ----- ----- -1.224 -1.595 -0.694 RESID 61 (L): -3.802 ----- -0.158 -2.561 -0.755 -0.463 RESID 62 (L): 0.498 ----- -0.822 0.334 -1.253 -0.781 RESID 63 (K): -1.243 ----- -2.486 -1.299 -1.841 0.277 RESID 64 (H): -0.110 ----- ----- 1.432 2.438 0.060 RESID 65 (V): -0.308 ----- ----- 3.338 -2.221 -0.372 RESID 68 (N): -5.713 ----- 0.931 -1.397 0.685 -1.297 RESID 69 (I): -0.167 ----- -1.055 -1.502 -0.202 -1.079 RESID 70 (R): -1.219 ----- 0.236 -0.810 -2.388 -0.324 RESID 71 (I): 0.118 ----- -0.271 0.109 -2.419 -1.252 RESID 72 (K): 4.036 ----- 1.378 2.386 0.380 -0.074 RESID 73 (G): 3.430 ----- 1.006 0.603 ----- 0.413 RESID 74 (L): 2.544 ----- 2.378 -0.826 -1.002 0.103 RESID 75 (S): 4.427 ----- 0.012 -0.098 -1.772 0.827 RESID 76 (F): 1.883 ----- -0.211 -1.016 -0.167 -0.523 RESID 77 (S): -1.085 ----- 1.262 -1.098 -0.724 0.114 RESID 78 (V): 0.022 ----- ----- 1.998 -2.804 0.659 RESID 79 (K): 0.503 ----- ----- 2.700 -1.051 0.185 RESID 82 (G): 3.798 ----- -2.835 -2.658 ----- -0.427 RESID 83 (E): -5.189 ----- 0.552 1.127 -0.370 -0.325 RESID 84 (R): -5.555 ----- 0.611 -1.459 2.307 0.324 RESID 85 (K): -2.003 ----- 0.169 -0.926 -0.071 -0.904 RESID 86 (C): 1.710 ----- -1.825 -2.295 -0.164 -0.435 RESID 87 (V): 0.546 ----- -0.113 -0.552 0.945 -0.070 RESID 88 (L): 4.441 ----- 0.734 -0.063 -1.565 0.729 RESID 89 (F): 2.359 ----- 0.923 -0.151 -2.785 0.407 RESID 90 (I): 1.450 ----- -1.391 -0.981 1.593 0.108 RESID 91 (E): -1.080 ----- 0.224 -0.089 -2.677 -0.765 RESID 92 (W): 2.540 ----- -1.052 1.695 1.227 0.696 RESID 93 (E): 2.432 ----- -0.375 -0.920 -1.917 -0.414 RESID 94 (K): -3.663 ----- -0.284 -0.077 -2.412 0.017 RESID 95 (K): 1.162 ----- -0.328 -1.768 0.186 0.138 RESID 96 (T): -0.034 ----- 0.696 0.054 -1.890 -0.323 RESID 97 (Y): -0.026 ----- -0.604 -0.368 -1.200 -0.132 RESID 98 (Q): 0.667 ----- -0.689 -0.429 -1.578 -0.411 RESID 99 (L): 0.939 ----- -0.180 -0.793 -1.640 -0.041 RESID 100 (D): -2.283 ----- -1.419 -2.021 -3.652 0.429 RESID 101 (L): -6.743 ----- -0.077 -1.786 -1.386 -0.705 RESID 102 (F): -6.976 ----- 1.322 -0.784 -0.391 -1.055 RESID 103 (T): -8.959 ----- 1.644 -2.647 2.164 -0.568 RESID 104 (A): -6.421 ----- 0.919 0.233 -0.126 -0.690 RESID 105 (L): 0.733 ----- 0.948 -0.865 -1.152 0.141 RESID 106 (A): 0.846 ----- 2.160 1.683 -1.857 -0.198 RESID 107 (E): -0.518 ----- 0.600 0.380 -1.631 0.946 RESID 108 (E): -1.125 ----- ----- -1.390 1.161 0.067 RESID 109 (K): -1.599 ----- ----- 1.641 -0.093 -0.089 RESID 111 (Y): -4.118 ----- 1.809 -2.692 -2.012 -2.135 RESID 112 (A): 2.835 ----- -0.290 -0.547 -0.192 0.491 RESID 113 (I): -0.472 ----- 0.835 2.204 -0.515 0.983 RESID 114 (F): 0.770 ----- 0.212 1.391 0.935 -0.738 RESID 115 (H): -0.449 ----- 0.438 -0.318 1.623 -0.264 RESID 116 (F): -5.191 ----- 1.106 -0.300 -1.762 0.539 RESID 117 (T): 6.603 ----- -2.811 1.835 -31.947 -0.759 RESID 118 (G): -2.313 ----- ----- 1.752 ----- -1.045 RESID 121 (S): -5.002 ----- 0.141 -1.456 ----- -0.110 RESID 122 (Y): 3.489 ----- -0.639 -1.760 0.659 -1.657 RESID 123 (L): -1.591 ----- 0.727 0.246 -0.918 0.230 RESID 124 (I): -1.945 ----- 0.752 -0.148 -0.209 0.040 RESID 125 (R): 2.039 ----- 0.798 1.282 -0.273 -1.110 RESID 126 (I): 1.747 ----- 0.756 -2.608 -1.656 -0.476 RESID 127 (R): -1.050 ----- 1.169 0.371 -0.670 0.655 RESID 128 (A): 2.265 ----- 0.894 0.129 -1.108 -0.077 RESID 129 (A): -0.020 ----- 1.626 -0.302 -1.177 -0.619 RESID 130 (L): 0.729 ----- 1.032 -0.126 -1.316 -0.411 RESID 131 (K): 2.048 ----- 0.834 -0.652 -0.854 0.430 RESID 132 (K): 0.126 ----- -0.314 0.013 -1.031 -0.305 RESID 133 (K): 0.012 ----- -1.382 -1.008 -0.668 -0.333 RESID 134 (N): -2.921 ----- 0.620 0.147 -1.565 -0.085 RESID 135 (Y): -3.497 ----- 1.421 -1.987 1.543 -0.622 RESID 136 (K): -2.260 ----- -1.119 0.293 -1.782 0.449 RESID 137 (L): 4.051 ----- -0.688 -0.027 3.258 0.193 RESID 138 (N): 6.553 ----- -0.476 -0.325 -4.861 0.665 RESID 139 (Q): -2.731 ----- ----- -1.591 -2.807 0.283 RESID 140 (Y): 0.134 ----- ----- -0.923 -0.391 0.003 RESID 141 (G): -2.189 ----- ----- -0.631 ----- -0.608 RESID 142 (L): 2.865 ----- -2.500 -0.710 0.922 -0.936 RESID 143 (F): 4.199 ----- -1.150 -2.536 4.363 0.131 RESID 144 (K): 4.943 ----- -1.588 4.387 3.920 0.464 RESID 145 (N): 2.380 ----- 0.844 3.301 -2.731 0.133 RESID 146 (Q): 17.889 ----- 0.936 1.526 4.336 0.188 RESID 147 (T): 2.333 ----- -0.282 0.249 0.979 0.220 RESID 148 (L): -0.432 ----- ----- -0.024 -0.949 -0.242 RESID 149 (V): 2.107 ----- ----- 1.103 -3.831 -0.361 RESID 151 (L): 5.951 ----- ----- -0.154 4.490 -0.487 RESID 153 (I): -4.841 ----- 0.896 0.059 1.637 -0.537 RESID 154 (T): 2.268 ----- 0.986 -1.119 0.981 0.909 RESID 155 (T): -0.548 ----- ----- -1.004 1.216 0.254 RESID 157 (K): 0.414 ----- 0.236 0.519 -0.331 0.009 RESID 158 (E): -0.191 ----- -0.314 -0.481 0.654 -0.626 RESID 159 (L): -0.862 ----- -1.960 0.050 -1.704 -0.365 RESID 160 (I): -0.709 ----- -0.717 -0.554 0.265 -0.153 RESID 161 (K): -1.313 ----- 1.189 -0.657 -1.246 -0.578 RESID 162 (E): 0.781 ----- 0.568 -0.708 -1.400 0.362 RESID 163 (L): 1.573 ----- -0.531 -0.120 -0.609 0.319 RESID 164 (G): -0.915 ----- 0.286 -0.683 ----- 0.008 RESID 165 (F): 0.016 ----- ----- -0.761 -1.880 -0.480 RESID 166 (T): 1.806 ----- ----- 1.690 -0.358 0.131 RESID 168 (R): 6.448 ----- ----- -2.119 -0.880 -1.274 RESID 171 (K): -2.658 ----- -1.241 -0.594 0.833 -0.043 RESID 172 (K): -1.544 ----- -0.384 -1.777 -1.274 0.034 RESID 173 (R): 3.004 ----- -1.931 0.664 0.439 -0.579 DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 153 Average Difference: -0.134 +/- 3.259 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 131 Average Difference: -0.012 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 153 Average Difference: 0.193 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 3.245 ppm Count: 144 Average Difference: 0.958 +/- 3.111 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 153 Average Difference: 0.151 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 120.709 2.103 RESID 2 (L): C 175.742 175.742 176.002 -0.260 RESID 2 (L): CA 54.134 54.134 53.565 0.569 RESID 2 (L): CB 42.842 42.842 44.437 -1.595 RESID 2 (L): H 8.756 8.756 8.058 0.698 RESID 3 (T): N 113.000 113.000 113.484 -0.484 RESID 3 (T): C 175.938 175.938 175.463 0.475 RESID 3 (T): CA 60.550 60.550 60.277 0.273 RESID 3 (T): CB 70.781 70.781 70.581 0.201 RESID 3 (T): H 8.428 8.428 8.047 0.381 RESID 4 (L): N 122.531 122.531 123.229 -0.698 RESID 4 (L): C 178.463 178.463 178.313 0.150 RESID 4 (L): CA 58.129 58.129 58.685 -0.556 RESID 4 (L): CB 39.534 39.534 42.052 -2.518 RESID 4 (L): H 7.731 7.731 8.154 -0.423 RESID 5 (I): N 115.505 115.505 117.797 -2.292 RESID 5 (I): C 178.573 178.573 177.891 0.682 RESID 5 (I): CA 63.738 63.738 64.443 -0.705 RESID 5 (I): CB 36.872 36.872 37.339 -0.467 RESID 5 (I): H 7.645 7.645 7.956 -0.311 RESID 6 (Q): N 121.626 121.626 119.381 2.245 RESID 6 (Q): C 179.014 179.014 178.733 0.281 RESID 6 (Q): CA 58.331 58.331 59.042 -0.711 RESID 6 (Q): CB 28.189 28.189 27.562 0.626 RESID 6 (Q): H 7.645 7.645 8.050 -0.405 RESID 7 (G): N 107.684 107.684 106.941 0.743 RESID 7 (G): C 174.749 174.749 176.133 -1.384 RESID 7 (G): CA 46.790 46.790 46.703 0.087 RESID 7 (G): H 8.660 8.660 8.139 0.521 RESID 8 (K): N 120.942 120.942 122.515 -1.573 RESID 8 (K): C 179.455 179.455 178.621 0.834 RESID 8 (K): CA 59.905 59.905 59.172 0.733 RESID 8 (K): CB 31.422 31.422 32.221 -0.799 RESID 8 (K): H 8.518 8.518 7.664 0.854 RESID 9 (K): N 120.710 120.710 119.651 1.059 RESID 9 (K): C 179.823 179.823 179.345 0.478 RESID 9 (K): CA 59.622 59.622 59.373 0.249 RESID 9 (K): CB 31.295 31.295 32.462 -1.167 RESID 9 (K): H 7.731 7.731 8.138 -0.407 RESID 10 (I): N 121.345 121.345 120.861 0.484 RESID 10 (I): C 177.789 177.789 178.121 -0.332 RESID 10 (I): CA 64.465 64.465 65.853 -1.387 RESID 10 (I): CB 36.365 36.365 38.156 -1.791 RESID 10 (I): H 7.711 7.711 8.392 -0.681 RESID 11 (V): N 120.258 120.258 120.140 0.118 RESID 11 (V): C 177.372 177.372 178.061 -0.689 RESID 11 (V): CA 67.451 67.451 67.060 0.391 RESID 11 (V): CB 30.534 30.534 31.133 -0.599 RESID 11 (V): H 7.918 7.918 8.424 -0.506 RESID 12 (N): N 116.971 116.971 118.296 -1.325 RESID 12 (N): C 177.445 177.445 177.597 -0.152 RESID 12 (N): CA 56.112 56.112 56.272 -0.160 RESID 12 (N): CB 37.633 37.633 38.465 -0.832 RESID 12 (N): H 7.993 7.993 8.660 -0.667 RESID 13 (H): N 120.258 120.258 120.063 0.195 RESID 13 (H): C 177.862 177.862 177.913 -0.051 RESID 13 (H): CA 59.098 59.098 59.474 -0.376 RESID 13 (H): CB 31.232 31.232 30.304 0.928 RESID 13 (H): H 7.741 7.741 8.278 -0.537 RESID 14 (L): N 116.641 116.641 119.733 -3.092 RESID 14 (L): C 179.186 179.186 178.169 1.017 RESID 14 (L): CA 56.757 56.757 58.239 -1.482 RESID 14 (L): CB 41.119 41.119 41.718 -0.599 RESID 14 (L): H 8.221 8.221 8.429 -0.208 RESID 15 (R): N 115.957 115.957 114.445 1.512 RESID 15 (R): C 176.330 176.330 178.060 -1.730 RESID 15 (R): CA 59.703 59.703 58.238 1.465 RESID 15 (R): CB 29.077 29.077 30.364 -1.287 RESID 15 (R): H 7.968 7.968 8.427 -0.459 RESID 16 (S): N 109.395 109.395 115.729 -6.334 RESID 16 (S): C 176.024 176.024 175.102 0.922 RESID 16 (S): CA 57.282 57.282 59.668 -2.386 RESID 16 (S): CB 63.683 63.683 63.680 0.003 RESID 16 (S): H 6.963 6.963 7.662 -0.699 RESID 17 (R): N 122.775 122.775 121.755 1.020 RESID 17 (R): C 174.590 174.590 173.957 0.633 RESID 17 (R): CA 56.273 56.273 55.039 1.234 RESID 17 (R): CB 31.802 31.802 30.721 1.081 RESID 17 (R): H 7.781 7.781 8.249 -0.468 RESID 18 (L): N 122.421 122.421 125.830 -3.409 RESID 18 (L): C 176.281 176.281 174.087 2.194 RESID 18 (L): CA 54.780 54.780 54.458 0.322 RESID 18 (L): CB 43.211 43.211 46.968 -3.757 RESID 18 (L): H 8.650 8.650 7.814 0.837 RESID 19 (A): N 126.441 126.441 126.666 -0.225 RESID 19 (A): C 173.904 173.904 174.875 -0.971 RESID 19 (A): CA 50.866 50.866 51.600 -0.734 RESID 19 (A): CB 22.865 22.865 22.250 0.615 RESID 19 (A): H 8.609 8.609 8.935 -0.326 RESID 20 (F): N 114.600 114.600 119.284 -4.684 RESID 20 (F): C 172.592 172.592 173.889 -1.297 RESID 20 (F): CA 55.789 55.789 55.021 0.768 RESID 20 (F): CB 41.689 41.689 42.679 -0.990 RESID 20 (F): H 8.801 8.801 9.178 -0.377 RESID 21 (E): N 122.873 122.873 123.419 -0.546 RESID 21 (E): C 174.872 174.872 175.201 -0.329 RESID 21 (E): CA 55.062 55.062 55.102 -0.040 RESID 21 (E): CB 30.725 30.725 31.266 -0.541 RESID 21 (E): H 7.847 7.847 9.191 -1.344 RESID 22 (Y): N 126.270 126.270 126.417 -0.147 RESID 22 (Y): C 174.872 174.872 174.792 0.080 RESID 22 (Y): CA 55.748 55.748 56.686 -0.938 RESID 22 (Y): CB 40.105 40.105 41.351 -1.246 RESID 22 (Y): H 8.806 8.806 9.151 -0.345 RESID 23 (N): N 128.420 128.420 125.489 2.931 RESID 23 (N): C 175.435 175.435 175.079 0.356 RESID 23 (N): CA 53.005 53.005 53.604 -0.599 RESID 23 (N): CB 36.365 36.365 37.855 -1.490 RESID 23 (N): H 8.943 8.943 9.158 -0.215 RESID 24 (G): N 104.067 104.067 102.031 2.036 RESID 24 (G): C 173.707 173.707 173.767 -0.060 RESID 24 (G): CA 44.934 44.934 44.971 -0.037 RESID 24 (G): H 8.534 8.534 8.168 0.366 RESID 25 (Q): N 120.038 120.038 119.741 0.297 RESID 25 (Q): C 173.744 173.744 174.772 -1.028 RESID 25 (Q): CA 53.327 53.327 54.307 -0.980 RESID 25 (Q): CB 30.661 30.661 30.523 0.137 RESID 25 (Q): H 7.595 7.595 7.946 -0.351 RESID 26 (L): N 124.681 124.681 124.612 0.069 RESID 26 (L): C 175.987 175.987 176.208 -0.221 RESID 26 (L): CA 54.013 54.013 54.585 -0.572 RESID 26 (L): CB 40.865 40.865 42.380 -1.515 RESID 26 (L): H 8.382 8.382 8.581 -0.199 RESID 27 (I): N 130.779 130.779 127.241 3.538 RESID 27 (I): C 175.215 175.215 174.295 0.920 RESID 27 (I): CA 59.259 59.259 59.729 -0.470 RESID 27 (I): CB 35.732 35.732 38.481 -2.749 RESID 27 (I): H 8.882 8.882 8.932 -0.050 RESID 28 (K): N 126.160 126.160 127.438 -1.278 RESID 28 (K): C 176.771 176.771 175.686 1.085 RESID 28 (K): CA 56.838 56.838 54.750 2.088 RESID 28 (K): CB 31.739 31.739 33.176 -1.437 RESID 28 (K): H 8.165 8.165 8.389 -0.224 RESID 29 (I): N 126.380 126.380 122.000 4.380 RESID 29 (I): C 175.877 175.877 174.346 1.531 RESID 29 (I): CA 60.308 60.308 60.529 -0.221 RESID 29 (I): CB 37.063 37.063 39.668 -2.605 RESID 29 (I): H 8.019 8.019 8.635 -0.616 RESID 30 (L): N 129.215 129.215 121.998 7.217 RESID 30 (L): C 178.867 178.867 178.155 0.712 RESID 30 (L): CA 54.619 54.619 53.361 1.258 RESID 30 (L): CB 40.865 40.865 45.594 -4.729 RESID 30 (L): H 8.917 8.917 8.296 0.621 RESID 31 (S): N 117.997 117.997 116.316 1.681 RESID 31 (S): C 177.396 177.396 175.707 1.689 RESID 31 (S): CA 61.236 61.236 60.913 0.323 RESID 31 (S): CB 62.035 62.035 63.254 -1.218 RESID 31 (S): H 8.594 8.594 8.854 -0.260 RESID 32 (K): N 116.189 116.189 119.124 -2.935 RESID 32 (K): C 176.244 176.244 177.251 -1.007 RESID 32 (K): CA 57.403 57.403 58.090 -0.687 RESID 32 (K): CB 30.281 30.281 32.383 -2.102 RESID 32 (K): H 8.029 8.029 8.372 -0.343 RESID 33 (N): N 119.061 119.061 114.969 4.092 RESID 33 (N): C 172.384 172.384 174.241 -1.857 RESID 33 (N): CA 52.157 52.157 53.802 -1.645 RESID 33 (N): CB 38.267 38.267 41.065 -2.798 RESID 33 (N): H 7.902 7.902 7.809 0.092 RESID 34 (I): N 120.038 120.038 119.297 0.741 RESID 34 (I): C 175.607 175.607 174.288 1.319 RESID 34 (I): CA 60.550 60.550 60.388 0.162 RESID 34 (I): CB 38.964 38.964 41.835 -2.871 RESID 34 (I): H 7.443 7.443 7.713 -0.270 RESID 35 (V): N 129.435 129.435 126.209 3.226 RESID 35 (V): C 175.386 175.386 174.545 0.841 RESID 35 (V): CA 60.026 60.026 60.241 -0.215 RESID 35 (V): CB 34.781 34.781 35.557 -0.777 RESID 35 (V): H 9.533 9.533 8.903 0.630 RESID 36 (A): N 130.571 130.571 129.468 1.103 RESID 36 (A): C 177.347 177.347 176.426 0.921 RESID 36 (A): CA 52.399 52.399 51.979 0.420 RESID 36 (A): CB 17.858 17.858 18.624 -0.766 RESID 36 (A): H 8.665 8.665 8.405 0.260 RESID 37 (V): N 115.395 115.395 121.217 -5.822 RESID 37 (V): C 174.455 174.455 175.571 -1.116 RESID 37 (V): CA 59.380 59.380 59.436 -0.056 RESID 37 (V): CB 32.943 32.943 34.705 -1.762 RESID 37 (V): H 8.079 8.079 8.245 -0.166 RESID 38 (G): N 107.672 107.672 107.789 -0.117 RESID 38 (G): C 173.364 173.364 175.480 -2.116 RESID 38 (G): CA 46.185 46.185 46.217 -0.032 RESID 38 (G): H 7.579 7.579 8.226 -0.647 RESID 39 (S): N 121.052 121.052 119.855 1.197 RESID 39 (S): C 175.570 175.570 176.211 -0.641 RESID 39 (S): CA 61.801 61.801 61.673 0.128 RESID 39 (S): CB 62.478 62.478 63.235 -0.757 RESID 39 (S): H 8.953 8.953 8.148 0.805 RESID 40 (L): N 121.553 121.553 121.490 0.063 RESID 40 (L): C 180.203 180.203 178.257 1.946 RESID 40 (L): CA 58.129 58.129 58.079 0.050 RESID 40 (L): CB 41.753 41.753 41.975 -0.222 RESID 40 (L): H 8.195 8.195 7.174 1.021 RESID 41 (R): N 121.956 121.956 116.977 4.979 RESID 41 (R): C 177.323 177.323 178.055 -0.732 RESID 41 (R): CA 58.331 58.331 57.767 0.565 RESID 41 (R): CB 28.443 28.443 29.990 -1.547 RESID 41 (R): H 6.873 6.873 7.383 -0.510 RESID 42 (R): N 114.600 114.600 116.765 -2.165 RESID 42 (R): C 172.911 172.911 175.926 -3.015 RESID 42 (R): CA 57.242 57.242 57.209 0.033 RESID 42 (R): CB 29.140 29.140 30.890 -1.750 RESID 42 (R): H 7.438 7.438 8.197 -0.759 RESID 43 (E): N 113.354 113.354 113.875 -0.521 RESID 43 (E): C 175.999 175.999 175.583 0.416 RESID 43 (E): CA 56.556 56.556 57.043 -0.487 RESID 43 (E): CB 25.337 25.337 26.546 -1.209 RESID 43 (E): H 7.564 7.564 7.972 -0.408 RESID 44 (E): N 119.696 119.696 120.348 -0.652 RESID 44 (E): C 175.423 175.423 176.096 -0.673 RESID 44 (E): CA 56.838 56.838 54.832 2.006 RESID 44 (E): CB 28.696 28.696 28.012 0.684 RESID 44 (E): H 7.261 7.261 7.830 -0.569 RESID 45 (K): N 117.435 117.435 121.182 -3.747 RESID 45 (K): C 177.715 177.715 176.216 1.499 RESID 45 (K): CA 59.219 59.219 59.060 0.159 RESID 45 (K): CB 32.119 32.119 32.643 -0.524 RESID 45 (K): H 7.938 7.938 7.834 0.104 RESID 46 (M): N 115.847 115.847 116.669 -0.822 RESID 46 (M): CA 52.520 52.520 53.849 -1.329 RESID 46 (M): CB 33.450 33.450 31.252 2.198 RESID 46 (M): H 7.595 7.595 7.795 -0.200 RESID 47 (L): N 121.627 121.627 124.473 -2.846 RESID 47 (L): CA 53.126 53.126 54.799 -1.673 RESID 47 (L): CB 43.070 43.070 43.143 -0.073 RESID 47 (L): H 9.220 9.220 8.574 0.646 RESID 49 (D): N 117.093 117.093 117.985 -0.892 RESID 49 (D): C 173.340 173.340 174.258 -0.918 RESID 49 (D): CA 51.794 51.794 53.442 -1.648 RESID 49 (D): CB 43.006 43.006 45.152 -2.146 RESID 49 (D): H 7.761 7.761 7.730 0.031 RESID 50 (V): N 119.012 119.012 117.706 1.306 RESID 50 (V): C 173.070 173.070 173.822 -0.752 RESID 50 (V): CA 61.842 61.842 60.334 1.508 RESID 50 (V): CB 32.563 32.563 33.755 -1.192 RESID 50 (V): H 8.089 8.089 8.579 -0.490 RESID 51 (D): N 127.064 127.064 124.990 2.074 RESID 51 (D): C 174.565 174.565 175.244 -0.679 RESID 51 (D): CA 52.157 52.157 52.964 -0.807 RESID 51 (D): CB 42.640 42.640 43.508 -0.868 RESID 51 (D): H 8.069 8.069 8.108 -0.039 RESID 52 (L): N 121.627 121.627 119.943 1.684 RESID 52 (L): C 174.063 174.063 174.686 -0.623 RESID 52 (L): CA 52.682 52.682 53.526 -0.844 RESID 52 (L): CB 44.351 44.351 47.370 -3.019 RESID 52 (L): H 8.852 8.852 9.068 -0.216 RESID 53 (L): N 123.093 123.093 123.517 -0.424 RESID 53 (L): CA 55.991 55.991 54.149 1.842 RESID 53 (L): CB 42.133 42.133 44.611 -2.478 RESID 53 (L): H 9.362 9.362 9.105 0.257 RESID 54 (I): N 123.777 123.777 129.219 -5.442 RESID 54 (I): CA 55.062 55.062 59.079 -4.017 RESID 54 (I): CB 33.070 33.070 40.633 -7.563 RESID 54 (I): H 8.907 8.907 9.315 -0.408 RESID 58 (E): N 114.710 114.710 117.199 -2.489 RESID 58 (E): CA 54.377 54.377 55.000 -0.623 RESID 58 (E): CB 31.422 31.422 32.594 -1.172 RESID 58 (E): H 6.716 6.716 7.375 -0.659 RESID 61 (L): N 115.957 115.957 120.281 -4.324 RESID 61 (L): C 178.512 178.512 178.383 0.129 RESID 61 (L): CA 54.780 54.780 57.077 -2.297 RESID 61 (L): CB 41.119 41.119 41.549 -0.430 RESID 61 (L): H 7.307 7.307 7.984 -0.677 RESID 62 (L): N 120.038 120.038 119.509 0.529 RESID 62 (L): C 177.874 177.874 178.800 -0.926 RESID 62 (L): CA 58.936 58.936 58.542 0.394 RESID 62 (L): CB 40.739 40.739 41.912 -1.173 RESID 62 (L): H 7.327 7.327 8.270 -0.943 RESID 63 (K): N 114.600 114.600 115.755 -1.155 RESID 63 (K): C 175.460 175.460 177.763 -2.303 RESID 63 (K): CA 57.564 57.564 58.888 -1.324 RESID 63 (K): CB 30.725 30.725 32.662 -1.937 RESID 63 (K): H 7.973 7.973 7.775 0.198 RESID 64 (H): N 115.273 115.273 115.886 -0.613 RESID 64 (H): CA 56.112 56.112 55.355 0.757 RESID 64 (H): CB 32.436 32.436 30.529 1.907 RESID 64 (H): H 7.544 7.544 7.586 -0.042 RESID 65 (V): N 118.682 118.682 118.376 0.306 RESID 65 (V): CA 66.038 66.038 62.721 3.317 RESID 65 (V): CB 30.027 30.027 32.360 -2.333 RESID 65 (V): H 6.787 6.787 7.193 -0.406 RESID 68 (N): N 112.108 112.108 118.011 -5.903 RESID 68 (N): C 174.884 174.884 173.886 0.998 RESID 68 (N): CA 51.027 51.027 52.348 -1.321 RESID 68 (N): CB 40.232 40.232 39.322 0.909 RESID 68 (N): H 7.009 7.009 8.305 -1.296 RESID 69 (I): N 123.325 123.325 123.927 -0.602 RESID 69 (I): C 174.394 174.394 175.351 -0.957 RESID 69 (I): CA 60.107 60.107 61.492 -1.385 RESID 69 (I): CB 38.267 38.267 38.472 -0.205 RESID 69 (I): H 7.150 7.150 8.231 -1.081 RESID 70 (R): N 126.722 126.722 127.513 -0.791 RESID 70 (R): C 174.590 174.590 174.466 0.124 RESID 70 (R): CA 53.247 53.247 54.146 -0.899 RESID 70 (R): CB 32.372 32.372 34.216 -1.844 RESID 70 (R): H 8.902 8.902 9.221 -0.319 RESID 71 (I): N 119.978 119.978 120.328 -0.350 RESID 71 (I): C 175.583 175.583 175.912 -0.329 RESID 71 (I): CA 59.824 59.824 59.791 0.033 RESID 71 (I): CB 37.760 37.760 40.224 -2.464 RESID 71 (I): H 7.491 7.491 8.851 -1.360 RESID 72 (K): N 128.530 128.530 124.884 3.646 RESID 72 (K): C 177.703 177.703 176.385 1.318 RESID 72 (K): CA 57.201 57.201 54.490 2.711 RESID 72 (K): CB 31.485 31.485 30.712 0.773 RESID 72 (K): H 8.523 8.523 8.515 0.008 RESID 73 (G): N 113.806 113.806 110.280 3.526 RESID 73 (G): C 173.781 173.781 172.838 0.943 RESID 73 (G): CA 45.822 45.822 45.273 0.549 RESID 73 (G): H 8.791 8.791 8.281 0.510 RESID 74 (L): N 120.490 120.490 118.049 2.441 RESID 74 (L): C 175.840 175.840 173.598 2.242 RESID 74 (L): CA 53.691 53.691 54.315 -0.624 RESID 74 (L): CB 44.161 44.161 45.283 -1.122 RESID 74 (L): H 7.393 7.393 7.249 0.144 RESID 75 (S): N 120.038 120.038 115.602 4.436 RESID 75 (S): C 173.205 173.205 173.377 -0.172 RESID 75 (S): CA 57.887 57.887 57.713 0.174 RESID 75 (S): CB 63.049 63.049 65.004 -1.955 RESID 75 (S): H 8.917 8.917 8.120 0.797 RESID 76 (F): N 119.586 119.586 118.190 1.396 RESID 76 (F): C 173.536 173.536 173.824 -0.288 RESID 76 (F): CA 55.426 55.426 55.971 -0.545 RESID 76 (F): CB 42.006 42.006 42.699 -0.693 RESID 76 (F): H 8.003 8.003 8.219 -0.216 RESID 77 (S): N 114.943 114.943 116.502 -1.559 RESID 77 (S): C 173.438 173.438 172.715 0.723 RESID 77 (S): CA 56.152 56.152 57.169 -1.017 RESID 77 (S): CB 65.204 65.204 66.012 -0.808 RESID 77 (S): H 8.907 8.907 8.752 0.155 RESID 78 (V): N 124.791 124.791 124.086 0.705 RESID 78 (V): CA 62.044 62.044 60.109 1.935 RESID 78 (V): CB 32.182 32.182 34.742 -2.560 RESID 78 (V): H 8.892 8.892 8.413 0.479 RESID 79 (K): N 129.667 129.667 129.569 0.098 RESID 79 (K): CA 56.192 56.192 54.645 1.547 RESID 79 (K): CB 32.372 32.372 34.814 -2.442 RESID 79 (K): H 9.049 9.049 9.015 0.034 RESID 82 (G): N 117.263 117.263 113.313 3.950 RESID 82 (G): C 171.710 171.710 174.906 -3.196 RESID 82 (G): CA 43.925 43.925 46.401 -2.476 RESID 82 (G): H 8.044 8.044 8.485 -0.441 RESID 83 (E): N 117.203 117.203 123.013 -5.810 RESID 83 (E): C 178.695 178.695 178.146 0.549 RESID 83 (E): CA 58.977 58.977 57.946 1.031 RESID 83 (E): CB 29.837 29.837 29.984 -0.147 RESID 83 (E): H 8.296 8.296 8.490 -0.194 RESID 84 (R): N 113.818 113.818 117.669 -3.851 RESID 84 (R): C 175.877 175.877 175.290 0.587 RESID 84 (R): CA 53.731 53.731 55.356 -1.625 RESID 84 (R): CB 31.295 31.295 28.938 2.357 RESID 84 (R): H 8.342 8.342 7.997 0.345 RESID 85 (K): N 119.354 119.354 121.490 -2.136 RESID 85 (K): C 174.516 174.516 174.161 0.355 RESID 85 (K): CA 54.740 54.740 55.644 -0.904 RESID 85 (K): CB 34.844 34.844 35.419 -0.575 RESID 85 (K): H 6.822 6.822 7.630 -0.808 RESID 86 (C): N 125.928 125.928 124.667 1.261 RESID 86 (C): C 171.600 171.600 173.115 -1.515 RESID 86 (C): CA 55.627 55.627 57.963 -2.336 RESID 86 (C): CB 30.344 30.344 30.710 -0.367 RESID 86 (C): H 9.084 9.084 9.393 -0.309 RESID 87 (V): N 126.612 126.612 125.801 0.811 RESID 87 (V): C 174.431 174.431 174.710 -0.279 RESID 87 (V): CA 61.317 61.317 61.822 -0.504 RESID 87 (V): CB 33.196 33.196 31.996 1.200 RESID 87 (V): H 8.705 8.705 9.114 -0.409 RESID 88 (L): N 127.748 127.748 124.001 3.747 RESID 88 (L): C 175.227 175.227 174.542 0.685 RESID 88 (L): CA 52.520 52.520 52.806 -0.286 RESID 88 (L): CB 44.605 44.605 46.398 -1.793 RESID 88 (L): H 9.417 9.417 8.616 0.801 RESID 89 (F): N 120.981 120.981 119.171 1.810 RESID 89 (F): C 176.906 176.906 176.170 0.736 RESID 89 (F): CA 55.587 55.587 56.011 -0.424 RESID 89 (F): CB 38.901 38.901 41.818 -2.917 RESID 89 (F): H 8.937 8.937 8.735 0.203 RESID 90 (I): N 119.928 119.928 118.573 1.355 RESID 90 (I): C 173.781 173.781 174.994 -1.213 RESID 90 (I): CA 58.654 58.654 59.939 -1.285 RESID 90 (I): CB 40.612 40.612 39.373 1.239 RESID 90 (I): H 9.230 9.230 9.070 0.160 RESID 91 (E): N 124.339 124.339 125.276 -0.937 RESID 91 (E): C 175.607 175.607 175.413 0.194 RESID 91 (E): CA 54.619 54.619 54.629 -0.010 RESID 91 (E): CB 29.837 29.837 32.899 -3.062 RESID 91 (E): H 8.175 8.175 9.004 -0.829 RESID 92 (W): N 127.516 127.516 124.534 2.982 RESID 92 (W): C 175.203 175.203 176.290 -1.087 RESID 92 (W): CA 56.233 56.233 54.469 1.764 RESID 92 (W): CB 30.661 30.661 29.495 1.166 RESID 92 (W): H 9.306 9.306 8.500 0.806 RESID 93 (E): N 127.834 127.834 125.768 2.066 RESID 93 (E): C 175.668 175.668 176.050 -0.382 RESID 93 (E): CA 56.878 56.878 57.398 -0.520 RESID 93 (E): CB 26.034 26.034 28.952 -2.918 RESID 93 (E): H 8.796 8.796 8.934 -0.138 RESID 94 (K): N 108.931 108.931 113.906 -4.975 RESID 94 (K): C 175.423 175.423 175.797 -0.374 RESID 94 (K): CA 57.443 57.443 57.578 -0.135 RESID 94 (K): CB 28.633 28.633 31.577 -2.944 RESID 94 (K): H 8.498 8.498 8.624 -0.126 RESID 95 (K): N 121.737 121.737 120.229 1.508 RESID 95 (K): C 174.443 174.443 174.944 -0.501 RESID 95 (K): CA 54.417 54.417 56.152 -1.735 RESID 95 (K): CB 34.464 34.464 34.259 0.205 RESID 95 (K): H 7.761 7.761 7.621 0.140 RESID 96 (T): N 116.067 116.067 116.105 -0.038 RESID 96 (T): C 174.296 174.296 173.550 0.746 RESID 96 (T): CA 61.115 61.115 61.001 0.115 RESID 96 (T): CB 69.450 69.450 71.454 -2.005 RESID 96 (T): H 7.761 7.761 8.100 -0.339 RESID 97 (Y): N 124.229 124.229 123.337 0.892 RESID 97 (Y): C 173.536 173.536 174.825 -1.289 RESID 97 (Y): CA 55.950 55.950 56.802 -0.852 RESID 97 (Y): CB 41.182 41.182 42.467 -1.284 RESID 97 (Y): H 9.018 9.018 9.202 -0.184 RESID 98 (Q): N 123.435 123.435 122.180 1.255 RESID 98 (Q): C 173.266 173.266 174.431 -1.165 RESID 98 (Q): CA 55.143 55.143 56.301 -1.158 RESID 98 (Q): CB 29.013 29.013 29.043 -0.030 RESID 98 (Q): H 8.781 8.781 9.076 -0.295 RESID 99 (L): N 130.119 130.119 127.483 2.636 RESID 99 (L): C 173.867 173.867 174.249 -0.382 RESID 99 (L): CA 52.520 52.520 53.625 -1.105 RESID 99 (L): CB 44.605 44.605 45.592 -0.987 RESID 99 (L): H 9.104 9.104 8.679 0.425 RESID 100 (D): N 125.182 125.182 128.228 -3.046 RESID 100 (D): C 172.837 172.837 174.274 -1.437 RESID 100 (D): CA 51.754 51.754 53.851 -2.097 RESID 100 (D): CB 39.344 39.344 43.232 -3.888 RESID 100 (D): H 9.089 9.089 8.849 0.240 RESID 101 (L): N 121.174 121.174 127.792 -6.618 RESID 101 (L): C 174.529 174.529 174.594 -0.065 RESID 101 (L): CA 51.915 51.915 53.759 -1.844 RESID 101 (L): CB 43.908 43.908 45.535 -1.627 RESID 101 (L): H 8.458 8.458 9.223 -0.765 RESID 102 (F): N 119.464 119.464 125.557 -6.093 RESID 102 (F): C 176.293 176.293 174.980 1.313 RESID 102 (F): CA 54.054 54.054 55.377 -1.323 RESID 102 (F): CB 41.880 41.880 42.253 -0.373 RESID 102 (F): H 8.281 8.281 9.319 -1.038 RESID 103 (T): N 108.576 108.576 116.915 -8.339 RESID 103 (T): C 174.933 174.933 173.317 1.616 RESID 103 (T): CA 57.726 57.726 60.272 -2.546 RESID 103 (T): CB 71.288 71.288 69.773 1.515 RESID 103 (T): H 7.872 7.872 8.315 -0.443 RESID 104 (A): N 122.885 122.885 127.681 -4.796 RESID 104 (A): C 175.754 175.754 174.685 1.069 RESID 104 (A): CA 50.018 50.018 49.782 0.236 RESID 104 (A): CB 22.485 22.485 22.012 0.473 RESID 104 (A): H 8.660 8.660 9.082 -0.422 RESID 105 (L): N 120.881 120.881 118.983 1.898 RESID 105 (L): C 179.504 179.504 178.784 0.720 RESID 105 (L): CA 53.247 53.247 54.340 -1.093 RESID 105 (L): CB 41.753 41.753 44.181 -2.428 RESID 105 (L): H 8.226 8.226 8.217 0.009 RESID 106 (A): N 124.901 124.901 124.238 0.663 RESID 106 (A): C 181.269 181.269 179.116 2.153 RESID 106 (A): CA 56.313 56.313 54.752 1.561 RESID 106 (A): CB 17.224 17.224 18.896 -1.672 RESID 106 (A): H 8.392 8.392 8.617 -0.225 RESID 107 (E): N 116.409 116.409 115.382 1.027 RESID 107 (E): C 177.764 177.764 176.654 1.110 RESID 107 (E): CA 58.533 58.533 58.227 0.306 RESID 107 (E): CB 27.936 27.936 29.690 -1.754 RESID 107 (E): H 9.664 9.664 8.576 1.088 RESID 108 (E): N 116.189 116.189 118.068 -1.879 RESID 108 (E): CA 55.143 55.143 56.462 -1.319 RESID 108 (E): CB 29.837 29.837 29.303 0.534 RESID 108 (E): H 7.589 7.589 7.476 0.113 RESID 109 (K): N 119.928 119.928 121.395 -1.467 RESID 109 (K): CA 62.851 62.851 61.424 1.427 RESID 109 (K): CB 30.471 30.471 30.772 -0.301 RESID 109 (K): H 7.514 7.514 7.604 -0.090 RESID 111 (Y): N 114.930 114.930 119.228 -4.298 RESID 111 (Y): C 179.504 179.504 177.847 1.657 RESID 111 (Y): CA 59.017 59.017 60.455 -1.438 RESID 111 (Y): CB 35.668 35.668 37.466 -1.798 RESID 111 (Y): H 6.393 6.393 8.430 -2.037 RESID 112 (A): N 124.901 124.901 121.739 3.162 RESID 112 (A): C 179.173 179.173 179.602 -0.429 RESID 112 (A): CA 54.901 54.901 55.525 -0.624 RESID 112 (A): CB 18.112 18.112 18.306 -0.194 RESID 112 (A): H 8.554 8.554 8.150 0.404 RESID 113 (I): N 119.464 119.464 119.313 0.151 RESID 113 (I): C 178.499 178.499 177.644 0.855 RESID 113 (I): CA 66.281 66.281 64.607 1.674 RESID 113 (I): CB 37.316 37.316 38.139 -0.823 RESID 113 (I): H 8.680 8.680 7.629 1.051 RESID 114 (F): N 122.922 122.922 122.656 0.266 RESID 114 (F): C 178.217 178.217 177.114 1.103 RESID 114 (F): CA 61.559 61.559 59.647 1.912 RESID 114 (F): CB 39.471 39.471 38.864 0.607 RESID 114 (F): H 7.721 7.721 8.661 -0.940 RESID 115 (H): N 118.560 118.560 118.000 0.560 RESID 115 (H): C 177.286 177.286 176.788 0.498 RESID 115 (H): CA 59.380 59.380 58.987 0.393 RESID 115 (H): CB 31.865 31.865 30.460 1.405 RESID 115 (H): H 8.155 8.155 8.208 -0.053 RESID 116 (F): N 111.472 111.472 116.831 -5.359 RESID 116 (F): C 179.026 179.026 177.137 1.889 RESID 116 (F): CA 59.461 59.461 60.022 -0.561 RESID 116 (F): CB 37.189 37.189 38.969 -1.780 RESID 116 (F): H 8.564 8.564 7.918 0.646 RESID 117 (T): N 119.012 119.012 111.196 7.816 RESID 117 (T): C 172.935 172.935 175.151 -2.216 RESID 117 (T): CA 67.088 67.088 64.852 2.236 RESID 117 (T): CB 37.126 37.126 69.286 -32.160 RESID 117 (T): H 7.620 7.620 8.200 -0.580 RESID 118 (G): N 107.917 107.917 110.090 -2.173 RESID 118 (G): CA 44.167 44.167 42.160 2.007 RESID 118 (G): H 6.666 6.666 7.453 -0.787 RESID 121 (S): N 113.354 113.354 117.437 -4.083 RESID 121 (S): C 176.061 176.061 175.871 0.190 RESID 121 (S): CA 61.035 61.035 61.430 -0.395 RESID 121 (S): H 8.322 8.322 8.223 0.099 RESID 122 (Y): N 124.681 124.681 121.244 3.437 RESID 122 (Y): C 176.293 176.293 177.392 -1.099 RESID 122 (Y): CA 59.057 59.057 61.321 -2.264 RESID 122 (Y): CB 38.711 38.711 37.950 0.761 RESID 122 (Y): H 6.514 6.514 8.245 -1.731 RESID 123 (L): N 117.997 117.997 119.929 -1.932 RESID 123 (L): C 179.774 179.774 178.930 0.844 RESID 123 (L): CA 56.878 56.878 56.666 0.212 RESID 123 (L): CB 39.978 39.978 40.928 -0.950 RESID 123 (L): H 7.428 7.428 7.262 0.166 RESID 124 (I): N 119.012 119.012 120.166 -1.154 RESID 124 (I): C 178.830 178.830 177.888 0.942 RESID 124 (I): CA 65.151 65.151 65.309 -0.158 RESID 124 (I): CB 37.063 37.063 37.363 -0.300 RESID 124 (I): H 8.453 8.453 8.443 0.010 RESID 125 (R): N 121.174 121.174 120.192 0.982 RESID 125 (R): C 179.762 179.762 178.547 1.215 RESID 125 (R): CA 59.057 59.057 58.885 0.172 RESID 125 (R): CB 28.950 28.950 29.328 -0.377 RESID 125 (R): H 7.004 7.004 8.146 -1.142 RESID 126 (I): N 122.299 122.299 120.961 1.338 RESID 126 (I): C 178.352 178.352 177.734 0.618 RESID 126 (I): CA 62.205 62.205 64.669 -2.464 RESID 126 (I): CB 35.415 35.415 37.171 -1.756 RESID 126 (I): H 7.579 7.579 7.933 -0.354 RESID 127 (R): N 119.354 119.354 120.625 -1.271 RESID 127 (R): C 179.786 179.786 178.659 1.127 RESID 127 (R): CA 59.986 59.986 59.646 0.340 RESID 127 (R): CB 29.330 29.330 30.024 -0.694 RESID 127 (R): H 8.715 8.715 8.191 0.524 RESID 128 (A): N 122.873 122.873 120.557 2.316 RESID 128 (A): C 180.325 180.325 179.365 0.960 RESID 128 (A): CA 54.740 54.740 54.625 0.115 RESID 128 (A): CB 17.161 17.161 18.256 -1.095 RESID 128 (A): H 7.978 7.978 8.098 -0.120 RESID 129 (A): N 121.846 121.846 121.927 -0.081 RESID 129 (A): C 181.539 181.539 179.927 1.612 RESID 129 (A): CA 54.498 54.498 54.834 -0.336 RESID 129 (A): CB 17.478 17.478 18.648 -1.170 RESID 129 (A): H 7.519 7.519 7.891 -0.372 RESID 130 (L): N 119.134 119.134 118.215 0.919 RESID 130 (L): C 179.909 179.909 179.036 0.873 RESID 130 (L): CA 56.999 56.999 57.175 -0.176 RESID 130 (L): CB 40.422 40.422 41.686 -1.264 RESID 130 (L): H 8.296 8.296 8.817 -0.521 RESID 131 (K): N 122.299 122.299 120.082 2.217 RESID 131 (K): C 180.289 180.289 178.793 1.496 RESID 131 (K): CA 59.017 59.017 59.656 -0.639 RESID 131 (K): CB 31.232 31.232 32.144 -0.912 RESID 131 (K): H 8.281 8.281 7.859 0.422 RESID 132 (K): N 118.743 118.743 117.793 0.950 RESID 132 (K): C 177.482 177.482 178.209 -0.727 RESID 132 (K): CA 58.492 58.492 58.415 0.077 RESID 132 (K): CB 31.232 31.232 32.234 -1.002 RESID 132 (K): H 7.317 7.317 7.564 -0.247 RESID 133 (K): N 117.093 117.093 117.143 -0.050 RESID 133 (K): C 174.614 174.614 176.108 -1.494 RESID 133 (K): CA 54.780 54.780 56.023 -1.243 RESID 133 (K): CB 32.182 32.182 32.758 -0.576 RESID 133 (K): H 7.327 7.327 7.506 -0.179 RESID 134 (N): N 113.012 113.012 115.546 -2.534 RESID 134 (N): C 173.965 173.965 173.453 0.512 RESID 134 (N): CA 54.296 54.296 54.580 -0.284 RESID 134 (N): CB 36.175 36.175 37.382 -1.207 RESID 134 (N): H 7.938 7.938 7.888 0.050 RESID 135 (Y): N 115.725 115.725 119.301 -3.576 RESID 135 (Y): C 176.342 176.342 174.981 1.361 RESID 135 (Y): CA 55.668 55.668 57.519 -1.851 RESID 135 (Y): CB 41.563 41.563 40.337 1.226 RESID 135 (Y): H 7.741 7.741 8.538 -0.797 RESID 136 (K): N 122.641 122.641 124.521 -1.880 RESID 136 (K): C 173.475 173.475 174.560 -1.085 RESID 136 (K): CA 54.901 54.901 54.615 0.286 RESID 136 (K): CB 34.718 34.718 36.531 -1.813 RESID 136 (K): H 9.296 9.296 8.855 0.441 RESID 137 (L): N 127.284 127.284 123.906 3.378 RESID 137 (L): C 175.423 175.423 176.187 -0.764 RESID 137 (L): CA 53.126 53.126 53.399 -0.273 RESID 137 (L): CB 45.746 45.746 41.854 3.892 RESID 137 (L): H 8.776 8.776 8.600 0.176 RESID 138 (N): N 125.818 125.818 119.987 5.831 RESID 138 (N): C 174.933 174.933 175.281 -0.348 RESID 138 (N): CA 52.117 52.117 52.791 -0.674 RESID 138 (N): CB 37.506 37.506 42.599 -5.093 RESID 138 (N): H 8.811 8.811 8.341 0.470 RESID 139 (Q): N 116.861 116.861 119.276 -2.415 RESID 139 (Q): CA 56.838 56.838 58.347 -1.509 RESID 139 (Q): CB 25.717 25.717 28.568 -2.851 RESID 139 (Q): H 9.220 9.220 8.902 0.318 RESID 140 (Y): N 120.600 120.600 122.233 -1.633 RESID 140 (Y): CA 56.757 56.757 58.088 -1.331 RESID 140 (Y): CB 37.570 37.570 37.896 -0.326 RESID 140 (Y): H 8.549 8.549 8.434 0.115 RESID 141 (G): N 105.986 105.986 108.688 -2.702 RESID 141 (G): CA 43.844 43.844 44.598 -0.754 RESID 141 (G): H 7.186 7.186 7.967 -0.781 RESID 142 (L): N 120.038 120.038 117.079 2.959 RESID 142 (L): C 173.340 173.340 176.238 -2.898 RESID 142 (L): CA 52.520 52.520 53.422 -0.902 RESID 142 (L): CB 44.351 44.351 43.291 1.060 RESID 142 (L): H 7.539 7.539 8.316 -0.777 RESID 143 (F): N 124.229 124.229 119.732 4.497 RESID 143 (F): C 173.977 173.977 175.187 -1.210 RESID 143 (F): CA 52.641 52.641 55.231 -2.590 RESID 143 (F): CB 44.668 44.668 40.264 4.404 RESID 143 (F): H 9.084 9.084 9.035 0.049 RESID 144 (K): N 127.858 127.858 123.805 4.053 RESID 144 (K): C 175.092 175.092 176.417 -1.325 RESID 144 (K): CA 58.856 58.856 54.102 4.754 RESID 144 (K): CB 38.584 38.584 33.940 4.644 RESID 144 (K): H 9.281 9.281 8.804 0.477 RESID 145 (N): N 128.188 128.188 127.054 1.134 RESID 145 (N): C 175.779 175.779 174.646 1.133 RESID 145 (N): CA 57.726 57.726 54.659 3.067 RESID 145 (N): CB 34.654 34.654 37.363 -2.709 RESID 145 (N): H 9.205 9.205 9.058 0.147 RESID 146 (Q): N 129.655 129.655 109.905 19.750 RESID 146 (Q): C 175.399 175.399 174.697 0.702 RESID 146 (Q): CA 58.815 58.815 57.473 1.342 RESID 146 (Q): CB 32.626 32.626 27.792 4.834 RESID 146 (Q): H 8.983 8.983 8.739 0.244 RESID 147 (T): N 117.936 117.936 116.418 1.518 RESID 147 (T): C 173.254 173.254 173.635 -0.381 RESID 147 (T): CA 61.721 61.721 62.285 -0.564 RESID 147 (T): CB 70.274 70.274 69.247 1.027 RESID 147 (T): H 8.029 8.029 7.869 0.160 RESID 148 (L): N 130.681 130.681 131.309 -0.628 RESID 148 (L): CA 55.466 55.466 55.654 -0.188 RESID 148 (L): CB 41.689 41.689 42.871 -1.182 RESID 148 (L): H 8.635 8.635 8.905 -0.270 RESID 149 (V): N 130.803 130.803 127.688 3.115 RESID 149 (V): CA 59.178 59.178 58.479 0.699 RESID 149 (V): CB 31.675 31.675 35.349 -3.674 RESID 149 (V): H 8.968 8.968 9.333 -0.365 RESID 151 (L): N 124.290 124.290 121.003 3.287 RESID 151 (L): CA 54.013 54.013 56.703 -2.690 RESID 151 (L): CB 44.098 44.098 40.763 3.336 RESID 151 (L): H 7.872 7.872 8.193 -0.321 RESID 153 (I): N 114.943 114.943 113.288 1.655 RESID 153 (I): C 175.877 175.877 175.163 0.714 RESID 153 (I): CA 58.694 58.694 58.870 -0.176 RESID 153 (I): CB 41.689 41.689 40.612 1.077 RESID 153 (I): H 7.125 7.125 7.715 -0.590 RESID 154 (T): N 111.766 111.766 109.556 2.210 RESID 154 (T): C 174.945 174.945 174.367 0.578 RESID 154 (T): CA 62.124 62.124 62.195 -0.071 RESID 154 (T): CB 70.718 70.718 69.733 0.985 RESID 154 (T): H 9.286 9.286 8.184 1.102 RESID 155 (T): N 111.766 111.766 112.832 -1.066 RESID 155 (T): CA 58.936 58.936 59.595 -0.659 RESID 155 (T): CB 72.683 72.683 72.383 0.299 RESID 155 (T): H 7.645 7.645 7.400 0.245 RESID 157 (K): N 119.464 119.464 118.804 0.660 RESID 157 (K): C 178.781 178.781 178.589 0.192 RESID 157 (K): CA 60.026 60.026 59.815 0.211 RESID 157 (K): CB 31.422 31.422 31.953 -0.530 RESID 157 (K): H 8.175 8.175 8.261 -0.086 RESID 158 (E): N 118.340 118.340 118.374 -0.034 RESID 158 (E): C 178.867 178.867 179.196 -0.329 RESID 158 (E): CA 58.492 58.492 58.777 -0.285 RESID 158 (E): CB 29.330 29.330 28.535 0.795 RESID 158 (E): H 7.519 7.519 8.139 -0.620 RESID 159 (L): N 120.710 120.710 122.071 -1.361 RESID 159 (L): C 176.526 176.526 178.244 -1.718 RESID 159 (L): CA 58.170 58.170 58.173 -0.004 RESID 159 (L): CB 39.915 39.915 41.706 -1.791 RESID 159 (L): H 7.524 7.524 7.981 -0.457 RESID 160 (I): N 118.217 118.217 118.210 0.007 RESID 160 (I): C 177.213 177.213 178.132 -0.919 RESID 160 (I): CA 65.030 65.030 65.463 -0.433 RESID 160 (I): CB 37.506 37.506 37.369 0.137 RESID 160 (I): H 7.741 7.741 7.982 -0.241 RESID 161 (K): N 118.450 118.450 119.949 -1.499 RESID 161 (K): C 180.999 180.999 179.793 1.206 RESID 161 (K): CA 58.815 58.815 59.379 -0.564 RESID 161 (K): CB 30.978 30.978 32.167 -1.189 RESID 161 (K): H 7.382 7.382 8.006 -0.624 RESID 162 (E): N 121.846 121.846 120.767 1.079 RESID 162 (E): C 178.818 178.818 178.456 0.362 RESID 162 (E): CA 58.049 58.049 58.802 -0.753 RESID 162 (E): CB 27.936 27.936 29.508 -1.571 RESID 162 (E): H 8.210 8.210 7.901 0.309 RESID 163 (L): N 116.751 116.751 112.915 3.836 RESID 163 (L): C 176.784 176.784 177.317 -0.533 RESID 163 (L): CA 55.022 55.022 54.476 0.546 RESID 163 (L): CB 41.309 41.309 40.931 0.378 RESID 163 (L): H 7.796 7.796 7.320 0.476 RESID 164 (G): N 104.849 104.849 106.384 -1.535 RESID 164 (G): C 174.492 174.492 173.672 0.820 RESID 164 (G): CA 44.732 44.732 45.646 -0.914 RESID 164 (G): H 7.589 7.589 7.634 -0.045 RESID 165 (F): N 118.902 118.902 118.647 0.255 RESID 165 (F): CA 55.668 55.668 56.531 -0.863 RESID 165 (F): CB 40.485 40.485 42.702 -2.217 RESID 165 (F): H 7.251 7.251 7.823 -0.572 RESID 166 (T): N 117.093 117.093 116.582 0.511 RESID 166 (T): CA 62.245 62.245 60.531 1.714 RESID 166 (T): CB 69.323 69.323 69.528 -0.205 RESID 166 (T): H 8.407 8.407 8.378 0.029 RESID 168 (R): N 127.431 127.431 121.719 5.712 RESID 168 (R): CA 52.238 52.238 54.023 -1.785 RESID 168 (R): CB 31.992 31.992 33.414 -1.422 RESID 168 (R): H 7.160 7.160 8.197 -1.037 RESID 171 (K): N 113.574 113.574 117.726 -4.152 RESID 171 (K): C 176.416 176.416 177.684 -1.268 RESID 171 (K): CA 57.605 57.605 58.273 -0.668 RESID 171 (K): CB 31.929 31.929 31.359 0.570 RESID 171 (K): H 8.210 8.210 8.330 -0.120 RESID 172 (K): N 117.313 117.313 116.922 0.391 RESID 172 (K): C 175.717 175.717 176.297 -0.580 RESID 172 (K): CA 54.175 54.175 56.933 -2.758 RESID 172 (K): CB 31.612 31.612 32.801 -1.189 RESID 172 (K): H 7.761 7.761 7.561 0.200 RESID 173 (R): N 122.056 122.056 117.037 5.019 RESID 173 (R): C 172.850 172.850 174.416 -1.566 RESID 173 (R): CA 56.878 56.878 56.805 0.073 RESID 173 (R): CB 28.506 28.506 28.223 0.283 RESID 173 (R): H 6.885 6.885 7.585 -0.700 N HA C CA CB H RESID 3 (T): -0.484 ----- 0.475 0.273 0.201 0.381 RESID 4 (L): -0.698 ----- 0.150 -0.556 -2.518 -0.423 RESID 5 (I): -2.292 ----- 0.682 -0.705 -0.467 -0.311 RESID 6 (Q): 2.245 ----- 0.281 -0.711 0.626 -0.405 RESID 7 (G): 0.743 ----- -1.384 0.087 ----- 0.521 RESID 8 (K): -1.573 ----- 0.834 0.733 -0.799 0.854 RESID 9 (K): 1.059 ----- 0.478 0.249 -1.167 -0.407 RESID 10 (I): 0.484 ----- -0.332 -1.387 -1.791 -0.681 RESID 11 (V): 0.118 ----- -0.689 0.391 -0.599 -0.506 RESID 12 (N): -1.325 ----- -0.152 -0.160 -0.832 -0.667 RESID 13 (H): 0.195 ----- -0.051 -0.376 0.928 -0.537 RESID 14 (L): -3.092 ----- 1.017 -1.482 -0.599 -0.208 RESID 15 (R): 1.512 ----- -1.730 1.465 -1.287 -0.459 RESID 16 (S): -6.334 ----- 0.922 -2.386 0.003 -0.699 RESID 17 (R): 1.020 ----- 0.633 1.234 1.081 -0.468 RESID 18 (L): -3.409 ----- 2.194 0.322 -3.757 0.837 RESID 19 (A): -0.225 ----- -0.971 -0.734 0.615 -0.326 RESID 20 (F): -4.684 ----- -1.297 0.768 -0.990 -0.377 RESID 21 (E): -0.546 ----- -0.329 -0.040 -0.541 -1.344 RESID 22 (Y): -0.147 ----- 0.080 -0.938 -1.246 -0.345 RESID 23 (N): 2.931 ----- 0.356 -0.599 -1.490 -0.215 RESID 24 (G): 2.036 ----- -0.060 -0.037 ----- 0.366 RESID 25 (Q): 0.297 ----- -1.028 -0.980 0.137 -0.351 RESID 26 (L): 0.069 ----- -0.221 -0.572 -1.515 -0.199 RESID 27 (I): 3.538 ----- 0.920 -0.470 -2.749 -0.050 RESID 28 (K): -1.278 ----- 1.085 2.088 -1.437 -0.224 RESID 29 (I): 4.380 ----- 1.531 -0.221 -2.605 -0.616 RESID 30 (L): 7.217 ----- 0.712 1.258 -4.729 0.621 RESID 31 (S): 1.681 ----- 1.689 0.323 -1.218 -0.260 RESID 32 (K): -2.935 ----- -1.007 -0.687 -2.102 -0.343 RESID 33 (N): 4.092 ----- -1.857 -1.645 -2.798 0.092 RESID 34 (I): 0.741 ----- 1.319 0.162 -2.871 -0.270 RESID 35 (V): 3.226 ----- 0.841 -0.215 -0.777 0.630 RESID 36 (A): 1.103 ----- 0.921 0.420 -0.766 0.260 RESID 37 (V): -5.822 ----- -1.116 -0.056 -1.762 -0.166 RESID 38 (G): -0.117 ----- -2.116 -0.032 ----- -0.647 RESID 39 (S): 1.197 ----- -0.641 0.128 -0.757 0.805 RESID 40 (L): 0.063 ----- 1.946 0.050 -0.222 1.021 RESID 41 (R): 4.979 ----- -0.732 0.565 -1.547 -0.510 RESID 42 (R): -2.165 ----- -3.015 0.033 -1.750 -0.759 RESID 43 (E): -0.521 ----- 0.416 -0.487 -1.209 -0.408 RESID 44 (E): -0.652 ----- -0.673 2.006 0.684 -0.569 RESID 45 (K): -3.747 ----- 1.499 0.159 -0.524 0.104 RESID 46 (M): -0.822 ----- ----- -1.329 2.198 -0.200 RESID 47 (L): -2.846 ----- ----- -1.673 -0.073 0.646 RESID 49 (D): -0.892 ----- -0.918 -1.648 -2.146 0.031 RESID 50 (V): 1.306 ----- -0.752 1.508 -1.192 -0.490 RESID 51 (D): 2.074 ----- -0.679 -0.807 -0.868 -0.039 RESID 52 (L): 1.684 ----- -0.623 -0.844 -3.019 -0.216 RESID 53 (L): -0.424 ----- ----- 1.842 -2.478 0.257 RESID 54 (I): -5.442 ----- ----- -4.017 -7.563 -0.408 RESID 58 (E): -2.489 ----- ----- -0.623 -1.172 -0.659 RESID 61 (L): -4.324 ----- 0.129 -2.297 -0.430 -0.677 RESID 62 (L): 0.529 ----- -0.926 0.394 -1.173 -0.943 RESID 63 (K): -1.155 ----- -2.303 -1.324 -1.937 0.198 RESID 64 (H): -0.613 ----- ----- 0.757 1.907 -0.042 RESID 65 (V): 0.306 ----- ----- 3.317 -2.333 -0.406 RESID 68 (N): -5.903 ----- 0.998 -1.321 0.909 -1.296 RESID 69 (I): -0.602 ----- -0.957 -1.385 -0.205 -1.081 RESID 70 (R): -0.791 ----- 0.124 -0.899 -1.844 -0.319 RESID 71 (I): -0.350 ----- -0.329 0.033 -2.464 -1.360 RESID 72 (K): 3.646 ----- 1.318 2.711 0.773 0.008 RESID 73 (G): 3.526 ----- 0.943 0.549 ----- 0.510 RESID 74 (L): 2.441 ----- 2.242 -0.624 -1.122 0.144 RESID 75 (S): 4.436 ----- -0.172 0.174 -1.955 0.797 RESID 76 (F): 1.396 ----- -0.288 -0.545 -0.693 -0.216 RESID 77 (S): -1.559 ----- 0.723 -1.017 -0.808 0.155 RESID 78 (V): 0.705 ----- ----- 1.935 -2.560 0.479 RESID 79 (K): 0.098 ----- ----- 1.547 -2.442 0.034 RESID 82 (G): 3.950 ----- -3.196 -2.476 ----- -0.441 RESID 83 (E): -5.810 ----- 0.549 1.031 -0.147 -0.194 RESID 84 (R): -3.851 ----- 0.587 -1.625 2.357 0.345 RESID 85 (K): -2.136 ----- 0.355 -0.904 -0.575 -0.808 RESID 86 (C): 1.261 ----- -1.515 -2.336 -0.367 -0.309 RESID 87 (V): 0.811 ----- -0.279 -0.504 1.200 -0.409 RESID 88 (L): 3.747 ----- 0.685 -0.286 -1.793 0.801 RESID 89 (F): 1.810 ----- 0.736 -0.424 -2.917 0.203 RESID 90 (I): 1.355 ----- -1.213 -1.285 1.239 0.160 RESID 91 (E): -0.937 ----- 0.194 -0.010 -3.062 -0.829 RESID 92 (W): 2.982 ----- -1.087 1.764 1.166 0.806 RESID 93 (E): 2.066 ----- -0.382 -0.520 -2.918 -0.138 RESID 94 (K): -4.975 ----- -0.374 -0.135 -2.944 -0.126 RESID 95 (K): 1.508 ----- -0.501 -1.735 0.205 0.140 RESID 96 (T): -0.038 ----- 0.746 0.115 -2.005 -0.339 RESID 97 (Y): 0.892 ----- -1.289 -0.852 -1.284 -0.184 RESID 98 (Q): 1.255 ----- -1.165 -1.158 -0.030 -0.295 RESID 99 (L): 2.636 ----- -0.382 -1.105 -0.987 0.425 RESID 100 (D): -3.046 ----- -1.437 -2.097 -3.888 0.240 RESID 101 (L): -6.618 ----- -0.065 -1.844 -1.627 -0.765 RESID 102 (F): -6.093 ----- 1.313 -1.323 -0.373 -1.038 RESID 103 (T): -8.339 ----- 1.616 -2.546 1.515 -0.443 RESID 104 (A): -4.796 ----- 1.069 0.236 0.473 -0.422 RESID 105 (L): 1.898 ----- 0.720 -1.093 -2.428 0.009 RESID 106 (A): 0.663 ----- 2.153 1.561 -1.672 -0.225 RESID 107 (E): 1.027 ----- 1.110 0.306 -1.754 1.088 RESID 108 (E): -1.879 ----- ----- -1.319 0.534 0.113 RESID 109 (K): -1.467 ----- ----- 1.427 -0.301 -0.090 RESID 111 (Y): -4.298 ----- 1.657 -1.438 -1.798 -2.037 RESID 112 (A): 3.162 ----- -0.429 -0.624 -0.194 0.404 RESID 113 (I): 0.151 ----- 0.855 1.674 -0.823 1.051 RESID 114 (F): 0.266 ----- 1.103 1.912 0.607 -0.940 RESID 115 (H): 0.560 ----- 0.498 0.393 1.405 -0.053 RESID 116 (F): -5.359 ----- 1.889 -0.561 -1.780 0.646 RESID 117 (T): 7.816 ----- -2.216 2.236 -32.160 -0.580 RESID 118 (G): -2.173 ----- ----- 2.007 ----- -0.787 RESID 121 (S): -4.083 ----- 0.190 -0.395 ----- 0.099 RESID 122 (Y): 3.437 ----- -1.099 -2.264 0.761 -1.731 RESID 123 (L): -1.932 ----- 0.844 0.212 -0.950 0.166 RESID 124 (I): -1.154 ----- 0.942 -0.158 -0.300 0.010 RESID 125 (R): 0.982 ----- 1.215 0.172 -0.377 -1.142 RESID 126 (I): 1.338 ----- 0.618 -2.464 -1.756 -0.354 RESID 127 (R): -1.271 ----- 1.127 0.340 -0.694 0.524 RESID 128 (A): 2.316 ----- 0.960 0.115 -1.095 -0.120 RESID 129 (A): -0.081 ----- 1.612 -0.336 -1.170 -0.372 RESID 130 (L): 0.919 ----- 0.873 -0.176 -1.264 -0.521 RESID 131 (K): 2.217 ----- 1.496 -0.639 -0.912 0.422 RESID 132 (K): 0.950 ----- -0.727 0.077 -1.002 -0.247 RESID 133 (K): -0.050 ----- -1.494 -1.243 -0.576 -0.179 RESID 134 (N): -2.534 ----- 0.512 -0.284 -1.207 0.050 RESID 135 (Y): -3.576 ----- 1.361 -1.851 1.226 -0.797 RESID 136 (K): -1.880 ----- -1.085 0.286 -1.813 0.441 RESID 137 (L): 3.378 ----- -0.764 -0.273 3.892 0.176 RESID 138 (N): 5.831 ----- -0.348 -0.674 -5.093 0.470 RESID 139 (Q): -2.415 ----- ----- -1.509 -2.851 0.318 RESID 140 (Y): -1.633 ----- ----- -1.331 -0.326 0.115 RESID 141 (G): -2.702 ----- ----- -0.754 ----- -0.781 RESID 142 (L): 2.959 ----- -2.898 -0.902 1.060 -0.777 RESID 143 (F): 4.497 ----- -1.210 -2.590 4.404 0.049 RESID 144 (K): 4.053 ----- -1.325 4.754 4.644 0.477 RESID 145 (N): 1.134 ----- 1.133 3.067 -2.709 0.147 RESID 146 (Q): 19.750 ----- 0.702 1.342 4.834 0.244 RESID 147 (T): 1.518 ----- -0.381 -0.564 1.027 0.160 RESID 148 (L): -0.628 ----- ----- -0.188 -1.182 -0.270 RESID 149 (V): 3.115 ----- ----- 0.699 -3.674 -0.365 RESID 151 (L): 3.287 ----- ----- -2.690 3.336 -0.321 RESID 153 (I): 1.655 ----- 0.714 -0.176 1.077 -0.590 RESID 154 (T): 2.210 ----- 0.578 -0.071 0.985 1.102 RESID 155 (T): -1.066 ----- ----- -0.659 0.299 0.245 RESID 157 (K): 0.660 ----- 0.192 0.211 -0.530 -0.086 RESID 158 (E): -0.034 ----- -0.329 -0.285 0.795 -0.620 RESID 159 (L): -1.361 ----- -1.718 -0.004 -1.791 -0.457 RESID 160 (I): 0.007 ----- -0.919 -0.433 0.137 -0.241 RESID 161 (K): -1.499 ----- 1.206 -0.564 -1.189 -0.624 RESID 162 (E): 1.079 ----- 0.362 -0.753 -1.571 0.309 RESID 163 (L): 3.836 ----- -0.533 0.546 0.378 0.476 RESID 164 (G): -1.535 ----- 0.820 -0.914 ----- -0.045 RESID 165 (F): 0.255 ----- ----- -0.863 -2.217 -0.572 RESID 166 (T): 0.511 ----- ----- 1.714 -0.205 0.029 RESID 168 (R): 5.712 ----- ----- -1.785 -1.422 -1.037 RESID 171 (K): -4.152 ----- -1.268 -0.668 0.570 -0.120 RESID 172 (K): 0.391 ----- -0.580 -2.758 -1.189 0.200 RESID 173 (R): 5.019 ----- -1.566 0.073 0.283 -0.700 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 153 Average Difference: -0.172 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 131 Average Difference: -0.010 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 153 Average Difference: 0.254 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 3.294 ppm Count: 144 Average Difference: 1.013 +/- 3.145 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 153 Average Difference: 0.154 +/- 0.553 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 122.838 -0.026 RESID 2 (L): C 175.742 175.742 176.642 -0.900 RESID 2 (L): CA 54.134 54.134 52.935 1.199 RESID 2 (L): CB 42.842 42.842 44.820 -1.978 RESID 2 (L): H 8.756 8.756 8.996 -0.240 RESID 3 (T): N 113.000 113.000 115.051 -2.051 RESID 3 (T): C 175.938 175.938 175.281 0.657 RESID 3 (T): CA 60.550 60.550 60.831 -0.281 RESID 3 (T): CB 70.781 70.781 70.313 0.468 RESID 3 (T): H 8.428 8.428 8.151 0.277 RESID 4 (L): N 122.531 122.531 124.050 -1.519 RESID 4 (L): C 178.463 178.463 178.503 -0.040 RESID 4 (L): CA 58.129 58.129 58.695 -0.566 RESID 4 (L): CB 39.534 39.534 42.030 -2.496 RESID 4 (L): H 7.731 7.731 7.907 -0.176 RESID 5 (I): N 115.505 115.505 117.607 -2.102 RESID 5 (I): C 178.573 178.573 177.864 0.709 RESID 5 (I): CA 63.738 63.738 64.322 -0.584 RESID 5 (I): CB 36.872 36.872 37.344 -0.472 RESID 5 (I): H 7.645 7.645 7.977 -0.332 RESID 6 (Q): N 121.626 121.626 119.474 2.152 RESID 6 (Q): C 179.014 179.014 178.753 0.261 RESID 6 (Q): CA 58.331 58.331 59.048 -0.717 RESID 6 (Q): CB 28.189 28.189 27.545 0.644 RESID 6 (Q): H 7.645 7.645 8.023 -0.378 RESID 7 (G): N 107.684 107.684 106.761 0.923 RESID 7 (G): C 174.749 174.749 176.130 -1.381 RESID 7 (G): CA 46.790 46.790 46.684 0.106 RESID 7 (G): H 8.660 8.660 8.114 0.546 RESID 8 (K): N 120.942 120.942 122.473 -1.531 RESID 8 (K): C 179.455 179.455 178.668 0.787 RESID 8 (K): CA 59.905 59.905 59.211 0.694 RESID 8 (K): CB 31.422 31.422 32.244 -0.822 RESID 8 (K): H 8.518 8.518 7.529 0.989 RESID 9 (K): N 120.710 120.710 119.769 0.941 RESID 9 (K): C 179.823 179.823 179.355 0.468 RESID 9 (K): CA 59.622 59.622 59.514 0.108 RESID 9 (K): CB 31.295 31.295 32.525 -1.230 RESID 9 (K): H 7.731 7.731 8.182 -0.451 RESID 10 (I): N 121.345 121.345 121.208 0.137 RESID 10 (I): C 177.789 177.789 178.196 -0.407 RESID 10 (I): CA 64.465 64.465 66.058 -1.593 RESID 10 (I): CB 36.365 36.365 38.277 -1.912 RESID 10 (I): H 7.711 7.711 8.379 -0.668 RESID 11 (V): N 120.258 120.258 120.019 0.239 RESID 11 (V): C 177.372 177.372 177.616 -0.244 RESID 11 (V): CA 67.451 67.451 67.441 0.010 RESID 11 (V): CB 30.534 30.534 31.683 -1.149 RESID 11 (V): H 7.918 7.918 8.501 -0.583 RESID 12 (N): N 116.971 116.971 117.570 -0.599 RESID 12 (N): C 177.445 177.445 177.364 0.081 RESID 12 (N): CA 56.112 56.112 56.436 -0.324 RESID 12 (N): CB 37.633 37.633 38.508 -0.875 RESID 12 (N): H 7.993 7.993 8.615 -0.622 RESID 13 (H): N 120.258 120.258 119.672 0.586 RESID 13 (H): C 177.862 177.862 178.254 -0.392 RESID 13 (H): CA 59.098 59.098 59.304 -0.206 RESID 13 (H): CB 31.232 31.232 30.364 0.868 RESID 13 (H): H 7.741 7.741 8.266 -0.525 RESID 14 (L): N 116.641 116.641 120.300 -3.659 RESID 14 (L): C 179.186 179.186 178.121 1.065 RESID 14 (L): CA 56.757 56.757 58.287 -1.530 RESID 14 (L): CB 41.119 41.119 41.656 -0.537 RESID 14 (L): H 8.221 8.221 8.520 -0.299 RESID 15 (R): N 115.957 115.957 114.572 1.385 RESID 15 (R): C 176.330 176.330 178.233 -1.903 RESID 15 (R): CA 59.703 59.703 58.515 1.188 RESID 15 (R): CB 29.077 29.077 30.357 -1.280 RESID 15 (R): H 7.968 7.968 8.350 -0.382 RESID 16 (S): N 109.395 109.395 115.760 -6.365 RESID 16 (S): C 176.024 176.024 175.093 0.931 RESID 16 (S): CA 57.282 57.282 60.252 -2.970 RESID 16 (S): CB 63.683 63.683 63.691 -0.008 RESID 16 (S): H 6.963 6.963 7.459 -0.496 RESID 17 (R): N 122.775 122.775 121.867 0.908 RESID 17 (R): C 174.590 174.590 174.095 0.495 RESID 17 (R): CA 56.273 56.273 55.066 1.207 RESID 17 (R): CB 31.802 31.802 30.473 1.329 RESID 17 (R): H 7.781 7.781 8.351 -0.570 RESID 18 (L): N 122.421 122.421 125.726 -3.305 RESID 18 (L): C 176.281 176.281 174.156 2.125 RESID 18 (L): CA 54.780 54.780 54.163 0.617 RESID 18 (L): CB 43.211 43.211 46.507 -3.296 RESID 18 (L): H 8.650 8.650 7.777 0.873 RESID 19 (A): N 126.441 126.441 127.231 -0.790 RESID 19 (A): C 173.904 173.904 174.892 -0.988 RESID 19 (A): CA 50.866 50.866 51.618 -0.752 RESID 19 (A): CB 22.865 22.865 22.474 0.390 RESID 19 (A): H 8.609 8.609 9.002 -0.393 RESID 20 (F): N 114.600 114.600 118.911 -4.311 RESID 20 (F): C 172.592 172.592 173.782 -1.190 RESID 20 (F): CA 55.789 55.789 55.146 0.643 RESID 20 (F): CB 41.689 41.689 42.768 -1.079 RESID 20 (F): H 8.801 8.801 9.074 -0.273 RESID 21 (E): N 122.873 122.873 122.651 0.222 RESID 21 (E): C 174.872 174.872 175.217 -0.345 RESID 21 (E): CA 55.062 55.062 54.970 0.092 RESID 21 (E): CB 30.725 30.725 31.325 -0.600 RESID 21 (E): H 7.847 7.847 9.180 -1.333 RESID 22 (Y): N 126.270 126.270 126.444 -0.174 RESID 22 (Y): C 174.872 174.872 174.748 0.124 RESID 22 (Y): CA 55.748 55.748 56.618 -0.870 RESID 22 (Y): CB 40.105 40.105 41.203 -1.098 RESID 22 (Y): H 8.806 8.806 9.179 -0.373 RESID 23 (N): N 128.420 128.420 125.702 2.718 RESID 23 (N): C 175.435 175.435 175.109 0.326 RESID 23 (N): CA 53.005 53.005 53.581 -0.577 RESID 23 (N): CB 36.365 36.365 37.811 -1.446 RESID 23 (N): H 8.943 8.943 9.164 -0.221 RESID 24 (G): N 104.067 104.067 102.084 1.983 RESID 24 (G): C 173.707 173.707 173.892 -0.185 RESID 24 (G): CA 44.934 44.934 45.003 -0.069 RESID 24 (G): H 8.534 8.534 8.182 0.352 RESID 25 (Q): N 120.038 120.038 119.840 0.198 RESID 25 (Q): C 173.744 173.744 174.906 -1.162 RESID 25 (Q): CA 53.327 53.327 54.483 -1.156 RESID 25 (Q): CB 30.661 30.661 30.302 0.359 RESID 25 (Q): H 7.595 7.595 7.829 -0.234 RESID 26 (L): N 124.681 124.681 125.047 -0.366 RESID 26 (L): C 175.987 175.987 176.312 -0.325 RESID 26 (L): CA 54.013 54.013 54.605 -0.591 RESID 26 (L): CB 40.865 40.865 42.356 -1.491 RESID 26 (L): H 8.382 8.382 8.601 -0.219 RESID 27 (I): N 130.779 130.779 127.341 3.438 RESID 27 (I): C 175.215 175.215 174.356 0.859 RESID 27 (I): CA 59.259 59.259 59.741 -0.482 RESID 27 (I): CB 35.732 35.732 38.141 -2.409 RESID 27 (I): H 8.882 8.882 8.974 -0.092 RESID 28 (K): N 126.160 126.160 127.590 -1.430 RESID 28 (K): C 176.771 176.771 175.660 1.111 RESID 28 (K): CA 56.838 56.838 54.846 1.992 RESID 28 (K): CB 31.739 31.739 33.131 -1.392 RESID 28 (K): H 8.165 8.165 8.352 -0.187 RESID 29 (I): N 126.380 126.380 122.092 4.288 RESID 29 (I): C 175.877 175.877 174.364 1.513 RESID 29 (I): CA 60.308 60.308 60.518 -0.210 RESID 29 (I): CB 37.063 37.063 39.584 -2.521 RESID 29 (I): H 8.019 8.019 8.706 -0.687 RESID 30 (L): N 129.215 129.215 122.279 6.936 RESID 30 (L): C 178.867 178.867 178.109 0.758 RESID 30 (L): CA 54.619 54.619 53.389 1.230 RESID 30 (L): CB 40.865 40.865 45.642 -4.777 RESID 30 (L): H 8.917 8.917 8.293 0.624 RESID 31 (S): N 117.997 117.997 116.319 1.678 RESID 31 (S): C 177.396 177.396 175.736 1.660 RESID 31 (S): CA 61.236 61.236 61.079 0.157 RESID 31 (S): CB 62.035 62.035 63.241 -1.206 RESID 31 (S): H 8.594 8.594 8.847 -0.253 RESID 32 (K): N 116.189 116.189 118.654 -2.465 RESID 32 (K): C 176.244 176.244 177.054 -0.810 RESID 32 (K): CA 57.403 57.403 58.233 -0.830 RESID 32 (K): CB 30.281 30.281 32.254 -1.973 RESID 32 (K): H 8.029 8.029 8.293 -0.264 RESID 33 (N): N 119.061 119.061 115.194 3.867 RESID 33 (N): C 172.384 172.384 174.322 -1.938 RESID 33 (N): CA 52.157 52.157 53.348 -1.191 RESID 33 (N): CB 38.267 38.267 41.399 -3.132 RESID 33 (N): H 7.902 7.902 7.813 0.089 RESID 34 (I): N 120.038 120.038 119.985 0.053 RESID 34 (I): C 175.607 175.607 174.112 1.495 RESID 34 (I): CA 60.550 60.550 60.543 0.007 RESID 34 (I): CB 38.964 38.964 41.585 -2.621 RESID 34 (I): H 7.443 7.443 7.880 -0.437 RESID 35 (V): N 129.435 129.435 126.265 3.170 RESID 35 (V): C 175.386 175.386 174.529 0.857 RESID 35 (V): CA 60.026 60.026 60.228 -0.202 RESID 35 (V): CB 34.781 34.781 35.775 -0.994 RESID 35 (V): H 9.533 9.533 8.799 0.734 RESID 36 (A): N 130.571 130.571 128.731 1.840 RESID 36 (A): C 177.347 177.347 176.309 1.038 RESID 36 (A): CA 52.399 52.399 51.936 0.463 RESID 36 (A): CB 17.858 17.858 18.721 -0.863 RESID 36 (A): H 8.665 8.665 8.371 0.294 RESID 37 (V): N 115.395 115.395 120.191 -4.796 RESID 37 (V): C 174.455 174.455 175.717 -1.262 RESID 37 (V): CA 59.380 59.380 59.253 0.127 RESID 37 (V): CB 32.943 32.943 33.945 -1.002 RESID 37 (V): H 8.079 8.079 8.330 -0.251 RESID 38 (G): N 107.672 107.672 107.796 -0.124 RESID 38 (G): C 173.364 173.364 175.788 -2.424 RESID 38 (G): CA 46.185 46.185 46.471 -0.286 RESID 38 (G): H 7.579 7.579 8.179 -0.600 RESID 39 (S): N 121.052 121.052 119.654 1.398 RESID 39 (S): C 175.570 175.570 176.615 -1.045 RESID 39 (S): CA 61.801 61.801 61.549 0.252 RESID 39 (S): CB 62.478 62.478 63.410 -0.932 RESID 39 (S): H 8.953 8.953 8.068 0.885 RESID 40 (L): N 121.553 121.553 121.596 -0.043 RESID 40 (L): C 180.203 180.203 178.351 1.852 RESID 40 (L): CA 58.129 58.129 58.312 -0.183 RESID 40 (L): CB 41.753 41.753 41.863 -0.110 RESID 40 (L): H 8.195 8.195 7.335 0.860 RESID 41 (R): N 121.956 121.956 118.425 3.531 RESID 41 (R): C 177.323 177.323 178.251 -0.928 RESID 41 (R): CA 58.331 58.331 57.928 0.403 RESID 41 (R): CB 28.443 28.443 29.811 -1.368 RESID 41 (R): H 6.873 6.873 7.402 -0.529 RESID 42 (R): N 114.600 114.600 117.367 -2.767 RESID 42 (R): C 172.911 172.911 176.052 -3.141 RESID 42 (R): CA 57.242 57.242 57.463 -0.221 RESID 42 (R): CB 29.140 29.140 30.685 -1.545 RESID 42 (R): H 7.438 7.438 8.163 -0.725 RESID 43 (E): N 113.354 113.354 116.896 -3.542 RESID 43 (E): C 175.999 175.999 175.564 0.435 RESID 43 (E): CA 56.556 56.556 57.189 -0.633 RESID 43 (E): CB 25.337 25.337 26.922 -1.585 RESID 43 (E): H 7.564 7.564 7.990 -0.426 RESID 44 (E): N 119.696 119.696 122.575 -2.879 RESID 44 (E): C 175.423 175.423 176.721 -1.298 RESID 44 (E): CA 56.838 56.838 57.074 -0.236 RESID 44 (E): CB 28.696 28.696 30.083 -1.387 RESID 44 (E): H 7.261 7.261 8.606 -1.345 RESID 45 (K): N 117.435 117.435 117.985 -0.550 RESID 45 (K): C 177.715 177.715 175.750 1.965 RESID 45 (K): CA 59.219 59.219 56.581 2.638 RESID 45 (K): CB 32.119 32.119 34.240 -2.121 RESID 45 (K): H 7.938 7.938 8.272 -0.334 RESID 46 (M): N 115.847 115.847 118.068 -2.221 RESID 46 (M): CA 52.520 52.520 53.689 -1.169 RESID 46 (M): CB 33.450 33.450 34.810 -1.360 RESID 46 (M): H 7.595 7.595 7.693 -0.098 RESID 47 (L): N 121.627 121.627 121.438 0.189 RESID 47 (L): CA 53.126 53.126 54.017 -0.891 RESID 47 (L): CB 43.070 43.070 45.083 -2.013 RESID 47 (L): H 9.220 9.220 8.858 0.362 RESID 49 (D): N 117.093 117.093 119.083 -1.990 RESID 49 (D): C 173.340 173.340 174.667 -1.327 RESID 49 (D): CA 51.794 51.794 53.482 -1.688 RESID 49 (D): CB 43.006 43.006 44.511 -1.505 RESID 49 (D): H 7.761 7.761 7.801 -0.040 RESID 50 (V): N 119.012 119.012 118.010 1.002 RESID 50 (V): C 173.070 173.070 173.763 -0.693 RESID 50 (V): CA 61.842 61.842 60.162 1.680 RESID 50 (V): CB 32.563 32.563 33.494 -0.931 RESID 50 (V): H 8.089 8.089 8.730 -0.641 RESID 51 (D): N 127.064 127.064 125.091 1.973 RESID 51 (D): C 174.565 174.565 175.276 -0.711 RESID 51 (D): CA 52.157 52.157 52.964 -0.807 RESID 51 (D): CB 42.640 42.640 43.338 -0.698 RESID 51 (D): H 8.069 8.069 8.066 0.003 RESID 52 (L): N 121.627 121.627 119.872 1.755 RESID 52 (L): C 174.063 174.063 174.775 -0.712 RESID 52 (L): CA 52.682 52.682 53.336 -0.654 RESID 52 (L): CB 44.351 44.351 47.281 -2.930 RESID 52 (L): H 8.852 8.852 9.021 -0.169 RESID 53 (L): N 123.093 123.093 123.266 -0.173 RESID 53 (L): CA 55.991 55.991 54.274 1.717 RESID 53 (L): CB 42.133 42.133 44.592 -2.458 RESID 53 (L): H 9.362 9.362 9.044 0.318 RESID 54 (I): N 123.777 123.777 129.283 -5.506 RESID 54 (I): CA 55.062 55.062 59.168 -4.106 RESID 54 (I): CB 33.070 33.070 40.449 -7.379 RESID 54 (I): H 8.907 8.907 9.293 -0.386 RESID 58 (E): N 114.710 114.710 118.329 -3.619 RESID 58 (E): CA 54.377 54.377 55.629 -1.252 RESID 58 (E): CB 31.422 31.422 33.263 -1.841 RESID 58 (E): H 6.716 6.716 7.845 -1.129 RESID 61 (L): N 115.957 115.957 119.856 -3.899 RESID 61 (L): C 178.512 178.512 178.211 0.301 RESID 61 (L): CA 54.780 54.780 56.967 -2.187 RESID 61 (L): CB 41.119 41.119 41.645 -0.526 RESID 61 (L): H 7.307 7.307 7.771 -0.464 RESID 62 (L): N 120.038 120.038 119.522 0.516 RESID 62 (L): C 177.874 177.874 178.827 -0.953 RESID 62 (L): CA 58.936 58.936 58.462 0.474 RESID 62 (L): CB 40.739 40.739 41.973 -1.234 RESID 62 (L): H 7.327 7.327 8.147 -0.820 RESID 63 (K): N 114.600 114.600 115.747 -1.147 RESID 63 (K): C 175.460 175.460 177.598 -2.138 RESID 63 (K): CA 57.564 57.564 58.864 -1.300 RESID 63 (K): CB 30.725 30.725 32.624 -1.899 RESID 63 (K): H 7.973 7.973 7.801 0.172 RESID 64 (H): N 115.273 115.273 116.018 -0.745 RESID 64 (H): CA 56.112 56.112 55.415 0.697 RESID 64 (H): CB 32.436 32.436 30.456 1.980 RESID 64 (H): H 7.544 7.544 7.625 -0.080 RESID 65 (V): N 118.682 118.682 119.203 -0.521 RESID 65 (V): CA 66.038 66.038 62.740 3.298 RESID 65 (V): CB 30.027 30.027 32.332 -2.305 RESID 65 (V): H 6.787 6.787 7.194 -0.407 RESID 68 (N): N 112.108 112.108 118.207 -6.099 RESID 68 (N): C 174.884 174.884 173.925 0.959 RESID 68 (N): CA 51.027 51.027 52.410 -1.383 RESID 68 (N): CB 40.232 40.232 39.202 1.030 RESID 68 (N): H 7.009 7.009 8.318 -1.309 RESID 69 (I): N 123.325 123.325 123.136 0.189 RESID 69 (I): C 174.394 174.394 175.424 -1.030 RESID 69 (I): CA 60.107 60.107 61.955 -1.848 RESID 69 (I): CB 38.267 38.267 38.573 -0.306 RESID 69 (I): H 7.150 7.150 8.130 -0.980 RESID 70 (R): N 126.722 126.722 128.186 -1.464 RESID 70 (R): C 174.590 174.590 174.001 0.589 RESID 70 (R): CA 53.247 53.247 54.942 -1.695 RESID 70 (R): CB 32.372 32.372 34.860 -2.488 RESID 70 (R): H 8.902 8.902 9.097 -0.195 RESID 71 (I): N 119.978 119.978 120.978 -1.000 RESID 71 (I): C 175.583 175.583 175.498 0.085 RESID 71 (I): CA 59.824 59.824 59.881 -0.057 RESID 71 (I): CB 37.760 37.760 40.219 -2.459 RESID 71 (I): H 7.491 7.491 8.797 -1.306 RESID 72 (K): N 128.530 128.530 125.473 3.057 RESID 72 (K): C 177.703 177.703 176.112 1.591 RESID 72 (K): CA 57.201 57.201 55.061 2.140 RESID 72 (K): CB 31.485 31.485 30.860 0.625 RESID 72 (K): H 8.523 8.523 8.555 -0.032 RESID 73 (G): N 113.806 113.806 110.332 3.474 RESID 73 (G): C 173.781 173.781 172.689 1.092 RESID 73 (G): CA 45.822 45.822 45.206 0.616 RESID 73 (G): H 8.791 8.791 8.351 0.440 RESID 74 (L): N 120.490 120.490 118.136 2.354 RESID 74 (L): C 175.840 175.840 173.478 2.362 RESID 74 (L): CA 53.691 53.691 54.404 -0.713 RESID 74 (L): CB 44.161 44.161 45.076 -0.915 RESID 74 (L): H 7.393 7.393 7.287 0.106 RESID 75 (S): N 120.038 120.038 115.918 4.120 RESID 75 (S): C 173.205 173.205 173.126 0.079 RESID 75 (S): CA 57.887 57.887 57.565 0.322 RESID 75 (S): CB 63.049 63.049 64.751 -1.702 RESID 75 (S): H 8.917 8.917 8.154 0.763 RESID 76 (F): N 119.586 119.586 118.060 1.526 RESID 76 (F): C 173.536 173.536 173.710 -0.174 RESID 76 (F): CA 55.426 55.426 56.423 -0.997 RESID 76 (F): CB 42.006 42.006 41.938 0.068 RESID 76 (F): H 8.003 8.003 8.453 -0.450 RESID 77 (S): N 114.943 114.943 115.732 -0.789 RESID 77 (S): C 173.438 173.438 172.423 1.015 RESID 77 (S): CA 56.152 56.152 56.659 -0.507 RESID 77 (S): CB 65.204 65.204 65.855 -0.651 RESID 77 (S): H 8.907 8.907 8.725 0.182 RESID 78 (V): N 124.791 124.791 124.195 0.596 RESID 78 (V): CA 62.044 62.044 60.667 1.377 RESID 78 (V): CB 32.182 32.182 34.200 -2.018 RESID 78 (V): H 8.892 8.892 8.266 0.626 RESID 79 (K): N 129.667 129.667 129.919 -0.252 RESID 79 (K): CA 56.192 56.192 54.469 1.723 RESID 79 (K): CB 32.372 32.372 34.392 -2.020 RESID 79 (K): H 9.049 9.049 8.535 0.514 RESID 82 (G): N 117.263 117.263 113.891 3.372 RESID 82 (G): C 171.710 171.710 174.278 -2.568 RESID 82 (G): CA 43.925 43.925 46.141 -2.216 RESID 82 (G): H 8.044 8.044 8.452 -0.408 RESID 83 (E): N 117.203 117.203 121.472 -4.269 RESID 83 (E): C 178.695 178.695 177.840 0.855 RESID 83 (E): CA 58.977 58.977 57.055 1.922 RESID 83 (E): CB 29.837 29.837 30.274 -0.437 RESID 83 (E): H 8.296 8.296 8.475 -0.179 RESID 84 (R): N 113.818 113.818 118.564 -4.746 RESID 84 (R): C 175.877 175.877 175.009 0.868 RESID 84 (R): CA 53.731 53.731 55.088 -1.357 RESID 84 (R): CB 31.295 31.295 29.187 2.108 RESID 84 (R): H 8.342 8.342 7.926 0.416 RESID 85 (K): N 119.354 119.354 121.478 -2.124 RESID 85 (K): C 174.516 174.516 174.126 0.390 RESID 85 (K): CA 54.740 54.740 55.582 -0.842 RESID 85 (K): CB 34.844 34.844 34.839 0.005 RESID 85 (K): H 6.822 6.822 7.637 -0.815 RESID 86 (C): N 125.928 125.928 124.528 1.400 RESID 86 (C): C 171.600 171.600 173.067 -1.467 RESID 86 (C): CA 55.627 55.627 57.979 -2.352 RESID 86 (C): CB 30.344 30.344 30.644 -0.300 RESID 86 (C): H 9.084 9.084 9.296 -0.212 RESID 87 (V): N 126.612 126.612 126.087 0.525 RESID 87 (V): C 174.431 174.431 174.744 -0.313 RESID 87 (V): CA 61.317 61.317 61.872 -0.555 RESID 87 (V): CB 33.196 33.196 31.702 1.494 RESID 87 (V): H 8.705 8.705 9.035 -0.330 RESID 88 (L): N 127.748 127.748 124.215 3.533 RESID 88 (L): C 175.227 175.227 174.510 0.717 RESID 88 (L): CA 52.520 52.520 52.759 -0.239 RESID 88 (L): CB 44.605 44.605 46.022 -1.417 RESID 88 (L): H 9.417 9.417 8.665 0.752 RESID 89 (F): N 120.981 120.981 118.821 2.160 RESID 89 (F): C 176.906 176.906 175.933 0.973 RESID 89 (F): CA 55.587 55.587 56.012 -0.425 RESID 89 (F): CB 38.901 38.901 41.791 -2.890 RESID 89 (F): H 8.937 8.937 8.579 0.358 RESID 90 (I): N 119.928 119.928 117.661 2.267 RESID 90 (I): C 173.781 173.781 174.949 -1.168 RESID 90 (I): CA 58.654 58.654 59.723 -1.069 RESID 90 (I): CB 40.612 40.612 39.908 0.704 RESID 90 (I): H 9.230 9.230 9.056 0.174 RESID 91 (E): N 124.339 124.339 124.478 -0.139 RESID 91 (E): C 175.607 175.607 175.346 0.261 RESID 91 (E): CA 54.619 54.619 54.605 0.014 RESID 91 (E): CB 29.837 29.837 33.365 -3.528 RESID 91 (E): H 8.175 8.175 8.967 -0.792 RESID 92 (W): N 127.516 127.516 124.356 3.160 RESID 92 (W): C 175.203 175.203 176.216 -1.013 RESID 92 (W): CA 56.233 56.233 54.534 1.699 RESID 92 (W): CB 30.661 30.661 29.609 1.052 RESID 92 (W): H 9.306 9.306 9.143 0.163 RESID 93 (E): N 127.834 127.834 125.797 2.037 RESID 93 (E): C 175.668 175.668 175.960 -0.292 RESID 93 (E): CA 56.878 56.878 57.312 -0.434 RESID 93 (E): CB 26.034 26.034 28.442 -2.408 RESID 93 (E): H 8.796 8.796 9.135 -0.339 RESID 94 (K): N 108.931 108.931 112.552 -3.621 RESID 94 (K): C 175.423 175.423 176.412 -0.989 RESID 94 (K): CA 57.443 57.443 57.526 -0.083 RESID 94 (K): CB 28.633 28.633 31.046 -2.413 RESID 94 (K): H 8.498 8.498 8.550 -0.052 RESID 95 (K): N 121.737 121.737 120.910 0.827 RESID 95 (K): C 174.443 174.443 175.023 -0.580 RESID 95 (K): CA 54.417 54.417 56.376 -1.959 RESID 95 (K): CB 34.464 34.464 34.121 0.343 RESID 95 (K): H 7.761 7.761 7.550 0.211 RESID 96 (T): N 116.067 116.067 117.795 -1.728 RESID 96 (T): C 174.296 174.296 173.701 0.595 RESID 96 (T): CA 61.115 61.115 60.844 0.271 RESID 96 (T): CB 69.450 69.450 71.341 -1.891 RESID 96 (T): H 7.761 7.761 8.149 -0.388 RESID 97 (Y): N 124.229 124.229 123.436 0.793 RESID 97 (Y): C 173.536 173.536 174.489 -0.953 RESID 97 (Y): CA 55.950 55.950 56.542 -0.592 RESID 97 (Y): CB 41.182 41.182 42.099 -0.916 RESID 97 (Y): H 9.018 9.018 9.285 -0.267 RESID 98 (Q): N 123.435 123.435 121.415 2.020 RESID 98 (Q): C 173.266 173.266 174.547 -1.281 RESID 98 (Q): CA 55.143 55.143 56.116 -0.973 RESID 98 (Q): CB 29.013 29.013 29.536 -0.523 RESID 98 (Q): H 8.781 8.781 9.418 -0.637 RESID 99 (L): N 130.119 130.119 127.351 2.768 RESID 99 (L): C 173.867 173.867 174.354 -0.487 RESID 99 (L): CA 52.520 52.520 53.509 -0.989 RESID 99 (L): CB 44.605 44.605 45.960 -1.355 RESID 99 (L): H 9.104 9.104 8.970 0.134 RESID 100 (D): N 125.182 125.182 127.558 -2.376 RESID 100 (D): C 172.837 172.837 174.466 -1.629 RESID 100 (D): CA 51.754 51.754 54.556 -2.802 RESID 100 (D): CB 39.344 39.344 43.098 -3.754 RESID 100 (D): H 9.089 9.089 8.766 0.323 RESID 101 (L): N 121.174 121.174 127.583 -6.409 RESID 101 (L): C 174.529 174.529 174.674 -0.145 RESID 101 (L): CA 51.915 51.915 53.959 -2.044 RESID 101 (L): CB 43.908 43.908 44.975 -1.067 RESID 101 (L): H 8.458 8.458 9.133 -0.675 RESID 102 (F): N 119.464 119.464 126.834 -7.370 RESID 102 (F): C 176.293 176.293 175.068 1.225 RESID 102 (F): CA 54.054 54.054 55.488 -1.434 RESID 102 (F): CB 41.880 41.880 42.204 -0.324 RESID 102 (F): H 8.281 8.281 9.303 -1.022 RESID 103 (T): N 108.576 108.576 117.758 -9.182 RESID 103 (T): C 174.933 174.933 173.524 1.409 RESID 103 (T): CA 57.726 57.726 60.143 -2.417 RESID 103 (T): CB 71.288 71.288 69.325 1.963 RESID 103 (T): H 7.872 7.872 8.337 -0.465 RESID 104 (A): N 122.885 122.885 128.794 -5.909 RESID 104 (A): C 175.754 175.754 174.609 1.145 RESID 104 (A): CA 50.018 50.018 49.905 0.113 RESID 104 (A): CB 22.485 22.485 22.570 -0.085 RESID 104 (A): H 8.660 8.660 9.185 -0.525 RESID 105 (L): N 120.881 120.881 119.595 1.286 RESID 105 (L): C 179.504 179.504 179.005 0.499 RESID 105 (L): CA 53.247 53.247 53.682 -0.435 RESID 105 (L): CB 41.753 41.753 44.174 -2.421 RESID 105 (L): H 8.226 8.226 8.103 0.123 RESID 106 (A): N 124.901 124.901 125.074 -0.173 RESID 106 (A): C 181.269 181.269 178.976 2.293 RESID 106 (A): CA 56.313 56.313 55.111 1.202 RESID 106 (A): CB 17.224 17.224 18.520 -1.296 RESID 106 (A): H 8.392 8.392 8.641 -0.249 RESID 107 (E): N 116.409 116.409 116.156 0.253 RESID 107 (E): C 177.764 177.764 176.935 0.829 RESID 107 (E): CA 58.533 58.533 57.704 0.829 RESID 107 (E): CB 27.936 27.936 29.787 -1.851 RESID 107 (E): H 9.664 9.664 8.699 0.965 RESID 108 (E): N 116.189 116.189 117.939 -1.750 RESID 108 (E): CA 55.143 55.143 56.596 -1.453 RESID 108 (E): CB 29.837 29.837 29.534 0.303 RESID 108 (E): H 7.589 7.589 7.776 -0.187 RESID 109 (K): N 119.928 119.928 121.522 -1.594 RESID 109 (K): CA 62.851 62.851 60.770 2.081 RESID 109 (K): CB 30.471 30.471 30.523 -0.052 RESID 109 (K): H 7.514 7.514 7.639 -0.125 RESID 111 (Y): N 114.930 114.930 119.042 -4.112 RESID 111 (Y): C 179.504 179.504 177.741 1.763 RESID 111 (Y): CA 59.017 59.017 61.503 -2.486 RESID 111 (Y): CB 35.668 35.668 37.687 -2.019 RESID 111 (Y): H 6.393 6.393 8.456 -2.063 RESID 112 (A): N 124.901 124.901 122.493 2.408 RESID 112 (A): C 179.173 179.173 179.406 -0.233 RESID 112 (A): CA 54.901 54.901 55.579 -0.678 RESID 112 (A): CB 18.112 18.112 18.251 -0.139 RESID 112 (A): H 8.554 8.554 8.391 0.163 RESID 113 (I): N 119.464 119.464 119.885 -0.421 RESID 113 (I): C 178.499 178.499 177.722 0.777 RESID 113 (I): CA 66.281 66.281 64.002 2.279 RESID 113 (I): CB 37.316 37.316 37.813 -0.497 RESID 113 (I): H 8.680 8.680 7.544 1.136 RESID 114 (F): N 122.922 122.922 121.988 0.934 RESID 114 (F): C 178.217 178.217 178.048 0.169 RESID 114 (F): CA 61.559 61.559 60.257 1.302 RESID 114 (F): CB 39.471 39.471 38.544 0.927 RESID 114 (F): H 7.721 7.721 8.384 -0.663 RESID 115 (H): N 118.560 118.560 118.953 -0.393 RESID 115 (H): C 177.286 177.286 176.614 0.672 RESID 115 (H): CA 59.380 59.380 59.629 -0.249 RESID 115 (H): CB 31.865 31.865 30.167 1.698 RESID 115 (H): H 8.155 8.155 8.419 -0.264 RESID 116 (F): N 111.472 111.472 116.316 -4.844 RESID 116 (F): C 179.026 179.026 177.883 1.143 RESID 116 (F): CA 59.461 59.461 59.819 -0.358 RESID 116 (F): CB 37.189 37.189 39.024 -1.835 RESID 116 (F): H 8.564 8.564 7.878 0.686 RESID 117 (T): N 119.012 119.012 112.751 6.261 RESID 117 (T): C 172.935 172.935 175.772 -2.837 RESID 117 (T): CA 67.088 67.088 65.140 1.948 RESID 117 (T): CB 37.126 37.126 69.061 -31.935 RESID 117 (T): H 7.620 7.620 8.367 -0.747 RESID 118 (G): N 107.917 107.917 109.381 -1.464 RESID 118 (G): CA 44.167 44.167 42.279 1.888 RESID 118 (G): H 6.666 6.666 7.633 -0.967 RESID 121 (S): N 113.354 113.354 118.324 -4.970 RESID 121 (S): C 176.061 176.061 175.826 0.235 RESID 121 (S): CA 61.035 61.035 62.464 -1.429 RESID 121 (S): H 8.322 8.322 8.283 0.039 RESID 122 (Y): N 124.681 124.681 120.983 3.698 RESID 122 (Y): C 176.293 176.293 176.816 -0.523 RESID 122 (Y): CA 59.057 59.057 60.570 -1.513 RESID 122 (Y): CB 38.711 38.711 38.032 0.679 RESID 122 (Y): H 6.514 6.514 8.169 -1.655 RESID 123 (L): N 117.997 117.997 119.932 -1.935 RESID 123 (L): C 179.774 179.774 178.988 0.786 RESID 123 (L): CA 56.878 56.878 56.680 0.198 RESID 123 (L): CB 39.978 39.978 40.947 -0.968 RESID 123 (L): H 7.428 7.428 7.248 0.180 RESID 124 (I): N 119.012 119.012 120.064 -1.052 RESID 124 (I): C 178.830 178.830 177.897 0.933 RESID 124 (I): CA 65.151 65.151 65.314 -0.163 RESID 124 (I): CB 37.063 37.063 37.346 -0.283 RESID 124 (I): H 8.453 8.453 8.416 0.037 RESID 125 (R): N 121.174 121.174 120.019 1.155 RESID 125 (R): C 179.762 179.762 178.611 1.151 RESID 125 (R): CA 59.057 59.057 59.062 -0.005 RESID 125 (R): CB 28.950 28.950 29.500 -0.550 RESID 125 (R): H 7.004 7.004 8.150 -1.146 RESID 126 (I): N 122.299 122.299 120.822 1.477 RESID 126 (I): C 178.352 178.352 177.313 1.039 RESID 126 (I): CA 62.205 62.205 64.766 -2.561 RESID 126 (I): CB 35.415 35.415 37.289 -1.875 RESID 126 (I): H 7.579 7.579 7.863 -0.284 RESID 127 (R): N 119.354 119.354 120.472 -1.118 RESID 127 (R): C 179.786 179.786 178.681 1.105 RESID 127 (R): CA 59.986 59.986 59.738 0.248 RESID 127 (R): CB 29.330 29.330 30.080 -0.750 RESID 127 (R): H 8.715 8.715 8.040 0.675 RESID 128 (A): N 122.873 122.873 120.564 2.309 RESID 128 (A): C 180.325 180.325 179.367 0.958 RESID 128 (A): CA 54.740 54.740 54.626 0.114 RESID 128 (A): CB 17.161 17.161 18.236 -1.075 RESID 128 (A): H 7.978 7.978 8.076 -0.098 RESID 129 (A): N 121.846 121.846 121.777 0.069 RESID 129 (A): C 181.539 181.539 179.890 1.649 RESID 129 (A): CA 54.498 54.498 54.792 -0.294 RESID 129 (A): CB 17.478 17.478 18.616 -1.137 RESID 129 (A): H 7.519 7.519 7.918 -0.399 RESID 130 (L): N 119.134 119.134 118.132 1.002 RESID 130 (L): C 179.909 179.909 179.053 0.856 RESID 130 (L): CA 56.999 56.999 57.035 -0.036 RESID 130 (L): CB 40.422 40.422 41.722 -1.300 RESID 130 (L): H 8.296 8.296 8.649 -0.353 RESID 131 (K): N 122.299 122.299 119.841 2.458 RESID 131 (K): C 180.289 180.289 179.469 0.820 RESID 131 (K): CA 59.017 59.017 59.565 -0.548 RESID 131 (K): CB 31.232 31.232 32.097 -0.865 RESID 131 (K): H 8.281 8.281 7.865 0.416 RESID 132 (K): N 118.743 118.743 118.761 -0.018 RESID 132 (K): C 177.482 177.482 177.910 -0.428 RESID 132 (K): CA 58.492 58.492 58.555 -0.063 RESID 132 (K): CB 31.232 31.232 32.297 -1.065 RESID 132 (K): H 7.317 7.317 7.495 -0.178 RESID 133 (K): N 117.093 117.093 117.042 0.051 RESID 133 (K): C 174.614 174.614 176.053 -1.439 RESID 133 (K): CA 54.780 54.780 55.774 -0.994 RESID 133 (K): CB 32.182 32.182 32.956 -0.774 RESID 133 (K): H 7.327 7.327 7.667 -0.340 RESID 134 (N): N 113.012 113.012 115.729 -2.717 RESID 134 (N): C 173.965 173.965 173.572 0.393 RESID 134 (N): CA 54.296 54.296 54.361 -0.065 RESID 134 (N): CB 36.175 36.175 36.934 -0.759 RESID 134 (N): H 7.938 7.938 7.880 0.058 RESID 135 (Y): N 115.725 115.725 119.324 -3.599 RESID 135 (Y): C 176.342 176.342 175.543 0.799 RESID 135 (Y): CA 55.668 55.668 58.293 -2.625 RESID 135 (Y): CB 41.563 41.563 39.780 1.783 RESID 135 (Y): H 7.741 7.741 8.254 -0.513 RESID 136 (K): N 122.641 122.641 125.188 -2.547 RESID 136 (K): C 173.475 173.475 174.772 -1.297 RESID 136 (K): CA 54.901 54.901 54.677 0.224 RESID 136 (K): CB 34.718 34.718 36.412 -1.694 RESID 136 (K): H 9.296 9.296 8.772 0.524 RESID 137 (L): N 127.284 127.284 122.844 4.440 RESID 137 (L): C 175.423 175.423 176.261 -0.838 RESID 137 (L): CA 53.126 53.126 53.187 -0.061 RESID 137 (L): CB 45.746 45.746 42.319 3.427 RESID 137 (L): H 8.776 8.776 8.518 0.258 RESID 138 (N): N 125.818 125.818 118.902 6.916 RESID 138 (N): C 174.933 174.933 175.317 -0.384 RESID 138 (N): CA 52.117 52.117 52.408 -0.291 RESID 138 (N): CB 37.506 37.506 42.349 -4.843 RESID 138 (N): H 8.811 8.811 8.131 0.680 RESID 139 (Q): N 116.861 116.861 119.831 -2.970 RESID 139 (Q): CA 56.838 56.838 57.963 -1.125 RESID 139 (Q): CB 25.717 25.717 28.246 -2.529 RESID 139 (Q): H 9.220 9.220 8.709 0.511 RESID 140 (Y): N 120.600 120.600 118.356 2.244 RESID 140 (Y): CA 56.757 56.757 56.802 -0.045 RESID 140 (Y): CB 37.570 37.570 37.422 0.148 RESID 140 (Y): H 8.549 8.549 7.519 1.030 RESID 141 (G): N 105.986 105.986 107.803 -1.817 RESID 141 (G): CA 43.844 43.844 44.370 -0.526 RESID 141 (G): H 7.186 7.186 7.831 -0.645 RESID 142 (L): N 120.038 120.038 116.811 3.227 RESID 142 (L): C 173.340 173.340 176.033 -2.693 RESID 142 (L): CA 52.520 52.520 53.359 -0.839 RESID 142 (L): CB 44.351 44.351 43.406 0.945 RESID 142 (L): H 7.539 7.539 8.237 -0.698 RESID 143 (F): N 124.229 124.229 119.519 4.710 RESID 143 (F): C 173.977 173.977 175.038 -1.061 RESID 143 (F): CA 52.641 52.641 55.061 -2.420 RESID 143 (F): CB 44.668 44.668 40.428 4.240 RESID 143 (F): H 9.084 9.084 8.937 0.147 RESID 144 (K): N 127.858 127.858 122.943 4.915 RESID 144 (K): C 175.092 175.092 176.700 -1.608 RESID 144 (K): CA 58.856 58.856 54.316 4.540 RESID 144 (K): CB 38.584 38.584 34.886 3.699 RESID 144 (K): H 9.281 9.281 8.914 0.367 RESID 145 (N): N 128.188 128.188 126.169 2.019 RESID 145 (N): C 175.779 175.779 174.668 1.111 RESID 145 (N): CA 57.726 57.726 54.667 3.059 RESID 145 (N): CB 34.654 34.654 37.618 -2.964 RESID 145 (N): H 9.205 9.205 8.922 0.283 RESID 146 (Q): N 129.655 129.655 112.659 16.996 RESID 146 (Q): C 175.399 175.399 173.977 1.422 RESID 146 (Q): CA 58.815 58.815 57.157 1.658 RESID 146 (Q): CB 32.626 32.626 28.283 4.343 RESID 146 (Q): H 8.983 8.983 8.641 0.342 RESID 147 (T): N 117.936 117.936 115.437 2.499 RESID 147 (T): C 173.254 173.254 173.324 -0.070 RESID 147 (T): CA 61.721 61.721 61.406 0.315 RESID 147 (T): CB 70.274 70.274 69.578 0.696 RESID 147 (T): H 8.029 8.029 7.827 0.202 RESID 148 (L): N 130.681 130.681 130.831 -0.150 RESID 148 (L): CA 55.466 55.466 55.314 0.152 RESID 148 (L): CB 41.689 41.689 42.713 -1.024 RESID 148 (L): H 8.635 8.635 8.922 -0.287 RESID 149 (V): N 130.803 130.803 128.729 2.074 RESID 149 (V): CA 59.178 59.178 58.023 1.155 RESID 149 (V): CB 31.675 31.675 34.900 -3.225 RESID 149 (V): H 8.968 8.968 9.182 -0.214 RESID 151 (L): N 124.290 124.290 121.003 3.287 RESID 151 (L): CA 54.013 54.013 56.595 -2.582 RESID 151 (L): CB 44.098 44.098 41.129 2.969 RESID 151 (L): H 7.872 7.872 8.381 -0.509 RESID 153 (I): N 114.943 114.943 114.087 0.856 RESID 153 (I): C 175.877 175.877 175.036 0.841 RESID 153 (I): CA 58.694 58.694 58.858 -0.164 RESID 153 (I): CB 41.689 41.689 40.227 1.462 RESID 153 (I): H 7.125 7.125 7.635 -0.510 RESID 154 (T): N 111.766 111.766 113.570 -1.804 RESID 154 (T): C 174.945 174.945 174.139 0.806 RESID 154 (T): CA 62.124 62.124 62.089 0.035 RESID 154 (T): CB 70.718 70.718 69.386 1.332 RESID 154 (T): H 9.286 9.286 8.356 0.930 RESID 155 (T): N 111.766 111.766 111.814 -0.048 RESID 155 (T): CA 58.936 58.936 59.392 -0.456 RESID 155 (T): CB 72.683 72.683 72.391 0.292 RESID 155 (T): H 7.645 7.645 7.509 0.136 RESID 157 (K): N 119.464 119.464 118.876 0.588 RESID 157 (K): C 178.781 178.781 178.287 0.494 RESID 157 (K): CA 60.026 60.026 59.993 0.033 RESID 157 (K): CB 31.422 31.422 31.619 -0.197 RESID 157 (K): H 8.175 8.175 8.324 -0.149 RESID 158 (E): N 118.340 118.340 117.475 0.865 RESID 158 (E): C 178.867 178.867 178.932 -0.065 RESID 158 (E): CA 58.492 58.492 58.957 -0.465 RESID 158 (E): CB 29.330 29.330 28.797 0.533 RESID 158 (E): H 7.519 7.519 8.377 -0.858 RESID 159 (L): N 120.710 120.710 120.909 -0.199 RESID 159 (L): C 176.526 176.526 178.520 -1.994 RESID 159 (L): CA 58.170 58.170 58.423 -0.254 RESID 159 (L): CB 39.915 39.915 41.529 -1.613 RESID 159 (L): H 7.524 7.524 7.889 -0.365 RESID 160 (I): N 118.217 118.217 119.114 -0.897 RESID 160 (I): C 177.213 177.213 177.909 -0.696 RESID 160 (I): CA 65.030 65.030 65.427 -0.397 RESID 160 (I): CB 37.506 37.506 37.201 0.305 RESID 160 (I): H 7.741 7.741 7.934 -0.193 RESID 161 (K): N 118.450 118.450 120.458 -2.008 RESID 161 (K): C 180.999 180.999 179.791 1.208 RESID 161 (K): CA 58.815 58.815 59.704 -0.889 RESID 161 (K): CB 30.978 30.978 32.145 -1.167 RESID 161 (K): H 7.382 7.382 8.186 -0.804 RESID 162 (E): N 121.846 121.846 120.063 1.783 RESID 162 (E): C 178.818 178.818 178.385 0.433 RESID 162 (E): CA 58.049 58.049 58.565 -0.516 RESID 162 (E): CB 27.936 27.936 29.284 -1.348 RESID 162 (E): H 8.210 8.210 7.878 0.332 RESID 163 (L): N 116.751 116.751 115.330 1.421 RESID 163 (L): C 176.784 176.784 177.038 -0.254 RESID 163 (L): CA 55.022 55.022 55.016 0.006 RESID 163 (L): CB 41.309 41.309 42.263 -0.954 RESID 163 (L): H 7.796 7.796 7.429 0.367 RESID 164 (G): N 104.849 104.849 105.359 -0.510 RESID 164 (G): C 174.492 174.492 174.314 0.178 RESID 164 (G): CA 44.732 44.732 45.394 -0.662 RESID 164 (G): H 7.589 7.589 7.446 0.143 RESID 165 (F): N 118.902 118.902 119.640 -0.738 RESID 165 (F): CA 55.668 55.668 56.454 -0.786 RESID 165 (F): CB 40.485 40.485 42.022 -1.537 RESID 165 (F): H 7.251 7.251 8.012 -0.761 RESID 166 (T): N 117.093 117.093 116.205 0.888 RESID 166 (T): CA 62.245 62.245 62.122 0.123 RESID 166 (T): CB 69.323 69.323 68.979 0.344 RESID 166 (T): H 8.407 8.407 8.338 0.069 RESID 168 (R): N 127.431 127.431 121.396 6.035 RESID 168 (R): CA 52.238 52.238 54.567 -2.329 RESID 168 (R): CB 31.992 31.992 33.130 -1.138 RESID 168 (R): H 7.160 7.160 8.637 -1.477 RESID 171 (K): N 113.574 113.574 116.175 -2.601 RESID 171 (K): C 176.416 176.416 177.108 -0.692 RESID 171 (K): CA 57.605 57.605 57.574 0.031 RESID 171 (K): CB 31.929 31.929 31.181 0.748 RESID 171 (K): H 8.210 8.210 8.133 0.077 RESID 172 (K): N 117.313 117.313 119.055 -1.742 RESID 172 (K): C 175.717 175.717 176.181 -0.464 RESID 172 (K): CA 54.175 54.175 56.468 -2.293 RESID 172 (K): CB 31.612 31.612 32.816 -1.204 RESID 172 (K): H 7.761 7.761 7.786 -0.025 RESID 173 (R): N 122.056 122.056 117.017 5.039 RESID 173 (R): C 172.850 172.850 175.365 -2.515 RESID 173 (R): CA 56.878 56.878 56.350 0.528 RESID 173 (R): CB 28.506 28.506 27.552 0.954 RESID 173 (R): H 6.885 6.885 7.571 -0.686 N HA C CA CB H RESID 3 (T): -2.051 ----- 0.657 -0.281 0.468 0.277 RESID 4 (L): -1.519 ----- -0.040 -0.566 -2.496 -0.176 RESID 5 (I): -2.102 ----- 0.709 -0.584 -0.472 -0.332 RESID 6 (Q): 2.152 ----- 0.261 -0.717 0.644 -0.378 RESID 7 (G): 0.923 ----- -1.381 0.106 ----- 0.546 RESID 8 (K): -1.531 ----- 0.787 0.694 -0.822 0.989 RESID 9 (K): 0.941 ----- 0.468 0.108 -1.230 -0.451 RESID 10 (I): 0.137 ----- -0.407 -1.593 -1.912 -0.668 RESID 11 (V): 0.239 ----- -0.244 0.010 -1.149 -0.583 RESID 12 (N): -0.599 ----- 0.081 -0.324 -0.875 -0.622 RESID 13 (H): 0.586 ----- -0.392 -0.206 0.868 -0.525 RESID 14 (L): -3.659 ----- 1.065 -1.530 -0.537 -0.299 RESID 15 (R): 1.385 ----- -1.903 1.188 -1.280 -0.382 RESID 16 (S): -6.365 ----- 0.931 -2.970 -0.008 -0.496 RESID 17 (R): 0.908 ----- 0.495 1.207 1.329 -0.570 RESID 18 (L): -3.305 ----- 2.125 0.617 -3.296 0.873 RESID 19 (A): -0.790 ----- -0.988 -0.752 0.390 -0.393 RESID 20 (F): -4.311 ----- -1.190 0.643 -1.079 -0.273 RESID 21 (E): 0.222 ----- -0.345 0.092 -0.600 -1.333 RESID 22 (Y): -0.174 ----- 0.124 -0.870 -1.098 -0.373 RESID 23 (N): 2.718 ----- 0.326 -0.577 -1.446 -0.221 RESID 24 (G): 1.983 ----- -0.185 -0.069 ----- 0.352 RESID 25 (Q): 0.198 ----- -1.162 -1.156 0.359 -0.234 RESID 26 (L): -0.366 ----- -0.325 -0.591 -1.491 -0.219 RESID 27 (I): 3.438 ----- 0.859 -0.482 -2.409 -0.092 RESID 28 (K): -1.430 ----- 1.111 1.992 -1.392 -0.187 RESID 29 (I): 4.288 ----- 1.513 -0.210 -2.521 -0.687 RESID 30 (L): 6.936 ----- 0.758 1.230 -4.777 0.624 RESID 31 (S): 1.678 ----- 1.660 0.157 -1.206 -0.253 RESID 32 (K): -2.465 ----- -0.810 -0.830 -1.973 -0.264 RESID 33 (N): 3.867 ----- -1.938 -1.191 -3.132 0.089 RESID 34 (I): 0.053 ----- 1.495 0.007 -2.621 -0.437 RESID 35 (V): 3.170 ----- 0.857 -0.202 -0.994 0.734 RESID 36 (A): 1.840 ----- 1.038 0.463 -0.863 0.294 RESID 37 (V): -4.796 ----- -1.262 0.127 -1.002 -0.251 RESID 38 (G): -0.124 ----- -2.424 -0.286 ----- -0.600 RESID 39 (S): 1.398 ----- -1.045 0.252 -0.932 0.885 RESID 40 (L): -0.043 ----- 1.852 -0.183 -0.110 0.860 RESID 41 (R): 3.531 ----- -0.928 0.403 -1.368 -0.529 RESID 42 (R): -2.767 ----- -3.141 -0.221 -1.545 -0.725 RESID 43 (E): -3.542 ----- 0.435 -0.633 -1.585 -0.426 RESID 44 (E): -2.879 ----- -1.298 -0.236 -1.387 -1.345 RESID 45 (K): -0.550 ----- 1.965 2.638 -2.121 -0.334 RESID 46 (M): -2.221 ----- ----- -1.169 -1.360 -0.098 RESID 47 (L): 0.189 ----- ----- -0.891 -2.013 0.362 RESID 49 (D): -1.990 ----- -1.327 -1.688 -1.505 -0.040 RESID 50 (V): 1.002 ----- -0.693 1.680 -0.931 -0.641 RESID 51 (D): 1.973 ----- -0.711 -0.807 -0.698 0.003 RESID 52 (L): 1.755 ----- -0.712 -0.654 -2.930 -0.169 RESID 53 (L): -0.173 ----- ----- 1.717 -2.458 0.318 RESID 54 (I): -5.506 ----- ----- -4.106 -7.379 -0.386 RESID 58 (E): -3.619 ----- ----- -1.252 -1.841 -1.129 RESID 61 (L): -3.899 ----- 0.301 -2.187 -0.526 -0.464 RESID 62 (L): 0.516 ----- -0.953 0.474 -1.234 -0.820 RESID 63 (K): -1.147 ----- -2.138 -1.300 -1.899 0.172 RESID 64 (H): -0.745 ----- ----- 0.697 1.980 -0.080 RESID 65 (V): -0.521 ----- ----- 3.298 -2.305 -0.407 RESID 68 (N): -6.099 ----- 0.959 -1.383 1.030 -1.309 RESID 69 (I): 0.189 ----- -1.030 -1.848 -0.306 -0.980 RESID 70 (R): -1.464 ----- 0.589 -1.695 -2.488 -0.195 RESID 71 (I): -1.000 ----- 0.085 -0.057 -2.459 -1.306 RESID 72 (K): 3.057 ----- 1.591 2.140 0.625 -0.032 RESID 73 (G): 3.474 ----- 1.092 0.616 ----- 0.440 RESID 74 (L): 2.354 ----- 2.362 -0.713 -0.915 0.106 RESID 75 (S): 4.120 ----- 0.079 0.322 -1.702 0.763 RESID 76 (F): 1.526 ----- -0.174 -0.997 0.068 -0.450 RESID 77 (S): -0.789 ----- 1.015 -0.507 -0.651 0.182 RESID 78 (V): 0.596 ----- ----- 1.377 -2.018 0.626 RESID 79 (K): -0.252 ----- ----- 1.723 -2.020 0.514 RESID 82 (G): 3.372 ----- -2.568 -2.216 ----- -0.408 RESID 83 (E): -4.269 ----- 0.855 1.922 -0.437 -0.179 RESID 84 (R): -4.746 ----- 0.868 -1.357 2.108 0.416 RESID 85 (K): -2.124 ----- 0.390 -0.842 0.005 -0.815 RESID 86 (C): 1.400 ----- -1.467 -2.352 -0.300 -0.212 RESID 87 (V): 0.525 ----- -0.313 -0.555 1.494 -0.330 RESID 88 (L): 3.533 ----- 0.717 -0.239 -1.417 0.752 RESID 89 (F): 2.160 ----- 0.973 -0.425 -2.890 0.358 RESID 90 (I): 2.267 ----- -1.168 -1.069 0.704 0.174 RESID 91 (E): -0.139 ----- 0.261 0.014 -3.528 -0.792 RESID 92 (W): 3.160 ----- -1.013 1.699 1.052 0.163 RESID 93 (E): 2.037 ----- -0.292 -0.434 -2.408 -0.339 RESID 94 (K): -3.621 ----- -0.989 -0.083 -2.413 -0.052 RESID 95 (K): 0.827 ----- -0.580 -1.959 0.343 0.211 RESID 96 (T): -1.728 ----- 0.595 0.271 -1.891 -0.388 RESID 97 (Y): 0.793 ----- -0.953 -0.592 -0.916 -0.267 RESID 98 (Q): 2.020 ----- -1.281 -0.973 -0.523 -0.637 RESID 99 (L): 2.768 ----- -0.487 -0.989 -1.355 0.134 RESID 100 (D): -2.376 ----- -1.629 -2.802 -3.754 0.323 RESID 101 (L): -6.409 ----- -0.145 -2.044 -1.067 -0.675 RESID 102 (F): -7.370 ----- 1.225 -1.434 -0.324 -1.022 RESID 103 (T): -9.182 ----- 1.409 -2.417 1.963 -0.465 RESID 104 (A): -5.909 ----- 1.145 0.113 -0.085 -0.525 RESID 105 (L): 1.286 ----- 0.499 -0.435 -2.421 0.123 RESID 106 (A): -0.173 ----- 2.293 1.202 -1.296 -0.249 RESID 107 (E): 0.253 ----- 0.829 0.829 -1.851 0.965 RESID 108 (E): -1.750 ----- ----- -1.453 0.303 -0.187 RESID 109 (K): -1.594 ----- ----- 2.081 -0.052 -0.125 RESID 111 (Y): -4.112 ----- 1.763 -2.486 -2.019 -2.063 RESID 112 (A): 2.408 ----- -0.233 -0.678 -0.139 0.163 RESID 113 (I): -0.421 ----- 0.777 2.279 -0.497 1.136 RESID 114 (F): 0.934 ----- 0.169 1.302 0.927 -0.663 RESID 115 (H): -0.393 ----- 0.672 -0.249 1.698 -0.264 RESID 116 (F): -4.844 ----- 1.143 -0.358 -1.835 0.686 RESID 117 (T): 6.261 ----- -2.837 1.948 -31.935 -0.747 RESID 118 (G): -1.464 ----- ----- 1.888 ----- -0.967 RESID 121 (S): -4.970 ----- 0.235 -1.429 ----- 0.039 RESID 122 (Y): 3.698 ----- -0.523 -1.513 0.679 -1.655 RESID 123 (L): -1.935 ----- 0.786 0.198 -0.968 0.180 RESID 124 (I): -1.052 ----- 0.933 -0.163 -0.283 0.037 RESID 125 (R): 1.155 ----- 1.151 -0.005 -0.550 -1.146 RESID 126 (I): 1.477 ----- 1.039 -2.561 -1.875 -0.284 RESID 127 (R): -1.118 ----- 1.105 0.248 -0.750 0.675 RESID 128 (A): 2.309 ----- 0.958 0.114 -1.075 -0.098 RESID 129 (A): 0.069 ----- 1.649 -0.294 -1.137 -0.399 RESID 130 (L): 1.002 ----- 0.856 -0.036 -1.300 -0.353 RESID 131 (K): 2.458 ----- 0.820 -0.548 -0.865 0.416 RESID 132 (K): -0.018 ----- -0.428 -0.063 -1.065 -0.178 RESID 133 (K): 0.051 ----- -1.439 -0.994 -0.774 -0.340 RESID 134 (N): -2.717 ----- 0.393 -0.065 -0.759 0.058 RESID 135 (Y): -3.599 ----- 0.799 -2.625 1.783 -0.513 RESID 136 (K): -2.547 ----- -1.297 0.224 -1.694 0.524 RESID 137 (L): 4.440 ----- -0.838 -0.061 3.427 0.258 RESID 138 (N): 6.916 ----- -0.384 -0.291 -4.843 0.680 RESID 139 (Q): -2.970 ----- ----- -1.125 -2.529 0.511 RESID 140 (Y): 2.244 ----- ----- -0.045 0.148 1.030 RESID 141 (G): -1.817 ----- ----- -0.526 ----- -0.645 RESID 142 (L): 3.227 ----- -2.693 -0.839 0.945 -0.698 RESID 143 (F): 4.710 ----- -1.061 -2.420 4.240 0.147 RESID 144 (K): 4.915 ----- -1.608 4.540 3.699 0.367 RESID 145 (N): 2.019 ----- 1.111 3.059 -2.964 0.283 RESID 146 (Q): 16.996 ----- 1.422 1.658 4.343 0.342 RESID 147 (T): 2.499 ----- -0.070 0.315 0.696 0.202 RESID 148 (L): -0.150 ----- ----- 0.152 -1.024 -0.287 RESID 149 (V): 2.074 ----- ----- 1.155 -3.225 -0.214 RESID 151 (L): 3.287 ----- ----- -2.582 2.969 -0.509 RESID 153 (I): 0.856 ----- 0.841 -0.164 1.462 -0.510 RESID 154 (T): -1.804 ----- 0.806 0.035 1.332 0.930 RESID 155 (T): -0.048 ----- ----- -0.456 0.292 0.136 RESID 157 (K): 0.588 ----- 0.494 0.033 -0.197 -0.149 RESID 158 (E): 0.865 ----- -0.065 -0.465 0.533 -0.858 RESID 159 (L): -0.199 ----- -1.994 -0.254 -1.613 -0.365 RESID 160 (I): -0.897 ----- -0.696 -0.397 0.305 -0.193 RESID 161 (K): -2.008 ----- 1.208 -0.889 -1.167 -0.804 RESID 162 (E): 1.783 ----- 0.433 -0.516 -1.348 0.332 RESID 163 (L): 1.421 ----- -0.254 0.006 -0.954 0.367 RESID 164 (G): -0.510 ----- 0.178 -0.662 ----- 0.143 RESID 165 (F): -0.738 ----- ----- -0.786 -1.537 -0.761 RESID 166 (T): 0.888 ----- ----- 0.123 0.344 0.069 RESID 168 (R): 6.035 ----- ----- -2.329 -1.138 -1.477 RESID 171 (K): -2.601 ----- -0.692 0.031 0.748 0.077 RESID 172 (K): -1.742 ----- -0.464 -2.293 -1.204 -0.025 RESID 173 (R): 5.039 ----- -2.515 0.528 0.954 -0.686 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 153 Average Difference: -0.075 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 131 Average Difference: -0.003 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 153 Average Difference: 0.256 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 3.239 ppm Count: 144 Average Difference: 1.030 +/- 3.082 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 153 Average Difference: 0.167 +/- 0.569 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 121.531 1.281 RESID 2 (L): C 175.742 175.742 175.897 -0.155 RESID 2 (L): CA 54.134 54.134 53.931 0.202 RESID 2 (L): CB 42.842 42.842 44.831 -1.988 RESID 2 (L): H 8.756 8.756 8.237 0.519 RESID 3 (T): N 113.000 113.000 111.698 1.302 RESID 3 (T): C 175.938 175.938 175.910 0.028 RESID 3 (T): CA 60.550 60.550 60.123 0.427 RESID 3 (T): CB 70.781 70.781 70.308 0.473 RESID 3 (T): H 8.428 8.428 8.120 0.308 RESID 4 (L): N 122.531 122.531 122.974 -0.443 RESID 4 (L): C 178.463 178.463 178.442 0.021 RESID 4 (L): CA 58.129 58.129 58.788 -0.659 RESID 4 (L): CB 39.534 39.534 42.065 -2.531 RESID 4 (L): H 7.731 7.731 8.108 -0.377 RESID 5 (I): N 115.505 115.505 116.777 -1.272 RESID 5 (I): C 178.573 178.573 178.022 0.551 RESID 5 (I): CA 63.738 63.738 64.742 -1.004 RESID 5 (I): CB 36.872 36.872 37.315 -0.443 RESID 5 (I): H 7.645 7.645 7.999 -0.354 RESID 6 (Q): N 121.626 121.626 119.466 2.160 RESID 6 (Q): C 179.014 179.014 178.783 0.231 RESID 6 (Q): CA 58.331 58.331 59.147 -0.816 RESID 6 (Q): CB 28.189 28.189 27.723 0.466 RESID 6 (Q): H 7.645 7.645 7.884 -0.239 RESID 7 (G): N 107.684 107.684 106.949 0.735 RESID 7 (G): C 174.749 174.749 176.249 -1.500 RESID 7 (G): CA 46.790 46.790 46.852 -0.062 RESID 7 (G): H 8.660 8.660 8.211 0.449 RESID 8 (K): N 120.942 120.942 122.476 -1.534 RESID 8 (K): C 179.455 179.455 178.761 0.694 RESID 8 (K): CA 59.905 59.905 59.209 0.696 RESID 8 (K): CB 31.422 31.422 32.290 -0.868 RESID 8 (K): H 8.518 8.518 7.761 0.757 RESID 9 (K): N 120.710 120.710 119.673 1.037 RESID 9 (K): C 179.823 179.823 179.014 0.809 RESID 9 (K): CA 59.622 59.622 60.004 -0.382 RESID 9 (K): CB 31.295 31.295 32.480 -1.185 RESID 9 (K): H 7.731 7.731 8.237 -0.506 RESID 10 (I): N 121.345 121.345 121.005 0.340 RESID 10 (I): C 177.789 177.789 177.870 -0.081 RESID 10 (I): CA 64.465 64.465 65.931 -1.466 RESID 10 (I): CB 36.365 36.365 38.188 -1.823 RESID 10 (I): H 7.711 7.711 8.396 -0.685 RESID 11 (V): N 120.258 120.258 120.281 -0.023 RESID 11 (V): C 177.372 177.372 178.099 -0.727 RESID 11 (V): CA 67.451 67.451 67.114 0.337 RESID 11 (V): CB 30.534 30.534 31.087 -0.553 RESID 11 (V): H 7.918 7.918 8.595 -0.677 RESID 12 (N): N 116.971 116.971 117.871 -0.900 RESID 12 (N): C 177.445 177.445 177.555 -0.110 RESID 12 (N): CA 56.112 56.112 56.292 -0.180 RESID 12 (N): CB 37.633 37.633 38.502 -0.869 RESID 12 (N): H 7.993 7.993 8.569 -0.576 RESID 13 (H): N 120.258 120.258 119.694 0.564 RESID 13 (H): C 177.862 177.862 177.793 0.069 RESID 13 (H): CA 59.098 59.098 59.621 -0.523 RESID 13 (H): CB 31.232 31.232 30.536 0.696 RESID 13 (H): H 7.741 7.741 8.303 -0.562 RESID 14 (L): N 116.641 116.641 119.862 -3.221 RESID 14 (L): C 179.186 179.186 178.347 0.839 RESID 14 (L): CA 56.757 56.757 58.432 -1.675 RESID 14 (L): CB 41.119 41.119 41.515 -0.396 RESID 14 (L): H 8.221 8.221 8.599 -0.378 RESID 15 (R): N 115.957 115.957 114.455 1.502 RESID 15 (R): C 176.330 176.330 178.254 -1.924 RESID 15 (R): CA 59.703 59.703 58.497 1.206 RESID 15 (R): CB 29.077 29.077 30.380 -1.303 RESID 15 (R): H 7.968 7.968 8.288 -0.320 RESID 16 (S): N 109.395 109.395 116.038 -6.643 RESID 16 (S): C 176.024 176.024 175.090 0.934 RESID 16 (S): CA 57.282 57.282 60.389 -3.107 RESID 16 (S): CB 63.683 63.683 63.674 0.009 RESID 16 (S): H 6.963 6.963 7.445 -0.482 RESID 17 (R): N 122.775 122.775 121.853 0.922 RESID 17 (R): C 174.590 174.590 174.015 0.575 RESID 17 (R): CA 56.273 56.273 54.947 1.326 RESID 17 (R): CB 31.802 31.802 30.424 1.378 RESID 17 (R): H 7.781 7.781 8.320 -0.539 RESID 18 (L): N 122.421 122.421 125.867 -3.446 RESID 18 (L): C 176.281 176.281 174.100 2.181 RESID 18 (L): CA 54.780 54.780 54.449 0.331 RESID 18 (L): CB 43.211 43.211 46.971 -3.760 RESID 18 (L): H 8.650 8.650 7.776 0.874 RESID 19 (A): N 126.441 126.441 126.527 -0.086 RESID 19 (A): C 173.904 173.904 174.811 -0.907 RESID 19 (A): CA 50.866 50.866 51.709 -0.843 RESID 19 (A): CB 22.865 22.865 22.247 0.618 RESID 19 (A): H 8.609 8.609 8.905 -0.296 RESID 20 (F): N 114.600 114.600 119.589 -4.989 RESID 20 (F): C 172.592 172.592 173.938 -1.346 RESID 20 (F): CA 55.789 55.789 54.957 0.832 RESID 20 (F): CB 41.689 41.689 42.471 -0.782 RESID 20 (F): H 8.801 8.801 9.093 -0.292 RESID 21 (E): N 122.873 122.873 124.329 -1.456 RESID 21 (E): C 174.872 174.872 175.205 -0.333 RESID 21 (E): CA 55.062 55.062 55.137 -0.075 RESID 21 (E): CB 30.725 30.725 31.078 -0.353 RESID 21 (E): H 7.847 7.847 9.273 -1.426 RESID 22 (Y): N 126.270 126.270 126.611 -0.341 RESID 22 (Y): C 174.872 174.872 174.746 0.126 RESID 22 (Y): CA 55.748 55.748 56.622 -0.874 RESID 22 (Y): CB 40.105 40.105 41.199 -1.094 RESID 22 (Y): H 8.806 8.806 9.190 -0.384 RESID 23 (N): N 128.420 128.420 125.855 2.565 RESID 23 (N): C 175.435 175.435 175.095 0.340 RESID 23 (N): CA 53.005 53.005 53.572 -0.567 RESID 23 (N): CB 36.365 36.365 37.745 -1.380 RESID 23 (N): H 8.943 8.943 9.153 -0.210 RESID 24 (G): N 104.067 104.067 102.003 2.064 RESID 24 (G): C 173.707 173.707 173.789 -0.082 RESID 24 (G): CA 44.934 44.934 44.966 -0.032 RESID 24 (G): H 8.534 8.534 8.176 0.358 RESID 25 (Q): N 120.038 120.038 119.777 0.261 RESID 25 (Q): C 173.744 173.744 174.726 -0.982 RESID 25 (Q): CA 53.327 53.327 54.271 -0.944 RESID 25 (Q): CB 30.661 30.661 30.544 0.117 RESID 25 (Q): H 7.595 7.595 7.800 -0.205 RESID 26 (L): N 124.681 124.681 125.043 -0.362 RESID 26 (L): C 175.987 175.987 176.320 -0.333 RESID 26 (L): CA 54.013 54.013 54.646 -0.633 RESID 26 (L): CB 40.865 40.865 42.485 -1.620 RESID 26 (L): H 8.382 8.382 8.619 -0.237 RESID 27 (I): N 130.779 130.779 127.370 3.409 RESID 27 (I): C 175.215 175.215 174.541 0.674 RESID 27 (I): CA 59.259 59.259 59.696 -0.437 RESID 27 (I): CB 35.732 35.732 37.666 -1.934 RESID 27 (I): H 8.882 8.882 8.920 -0.038 RESID 28 (K): N 126.160 126.160 127.612 -1.452 RESID 28 (K): C 176.771 176.771 175.707 1.064 RESID 28 (K): CA 56.838 56.838 55.073 1.765 RESID 28 (K): CB 31.739 31.739 33.004 -1.264 RESID 28 (K): H 8.165 8.165 8.316 -0.151 RESID 29 (I): N 126.380 126.380 122.296 4.084 RESID 29 (I): C 175.877 175.877 174.356 1.521 RESID 29 (I): CA 60.308 60.308 60.517 -0.209 RESID 29 (I): CB 37.063 37.063 39.656 -2.593 RESID 29 (I): H 8.019 8.019 8.616 -0.597 RESID 30 (L): N 129.215 129.215 122.051 7.164 RESID 30 (L): C 178.867 178.867 178.169 0.698 RESID 30 (L): CA 54.619 54.619 53.341 1.278 RESID 30 (L): CB 40.865 40.865 45.502 -4.637 RESID 30 (L): H 8.917 8.917 8.320 0.597 RESID 31 (S): N 117.997 117.997 116.419 1.578 RESID 31 (S): C 177.396 177.396 175.686 1.710 RESID 31 (S): CA 61.236 61.236 60.760 0.476 RESID 31 (S): CB 62.035 62.035 63.228 -1.193 RESID 31 (S): H 8.594 8.594 8.855 -0.261 RESID 32 (K): N 116.189 116.189 119.473 -3.284 RESID 32 (K): C 176.244 176.244 177.264 -1.020 RESID 32 (K): CA 57.403 57.403 58.179 -0.776 RESID 32 (K): CB 30.281 30.281 32.413 -2.131 RESID 32 (K): H 8.029 8.029 8.333 -0.304 RESID 33 (N): N 119.061 119.061 115.240 3.821 RESID 33 (N): C 172.384 172.384 174.307 -1.923 RESID 33 (N): CA 52.157 52.157 53.906 -1.749 RESID 33 (N): CB 38.267 38.267 41.073 -2.806 RESID 33 (N): H 7.902 7.902 7.763 0.139 RESID 34 (I): N 120.038 120.038 119.301 0.737 RESID 34 (I): C 175.607 175.607 174.292 1.315 RESID 34 (I): CA 60.550 60.550 60.183 0.367 RESID 34 (I): CB 38.964 38.964 41.818 -2.854 RESID 34 (I): H 7.443 7.443 7.774 -0.331 RESID 35 (V): N 129.435 129.435 125.892 3.543 RESID 35 (V): C 175.386 175.386 174.488 0.898 RESID 35 (V): CA 60.026 60.026 60.240 -0.214 RESID 35 (V): CB 34.781 34.781 35.963 -1.182 RESID 35 (V): H 9.533 9.533 8.795 0.738 RESID 36 (A): N 130.571 130.571 129.355 1.216 RESID 36 (A): C 177.347 177.347 176.377 0.970 RESID 36 (A): CA 52.399 52.399 51.884 0.515 RESID 36 (A): CB 17.858 17.858 18.679 -0.821 RESID 36 (A): H 8.665 8.665 8.460 0.205 RESID 37 (V): N 115.395 115.395 120.212 -4.817 RESID 37 (V): C 174.455 174.455 175.715 -1.260 RESID 37 (V): CA 59.380 59.380 59.204 0.176 RESID 37 (V): CB 32.943 32.943 33.793 -0.850 RESID 37 (V): H 8.079 8.079 8.268 -0.189 RESID 38 (G): N 107.672 107.672 108.075 -0.403 RESID 38 (G): C 173.364 173.364 175.816 -2.452 RESID 38 (G): CA 46.185 46.185 46.485 -0.300 RESID 38 (G): H 7.579 7.579 8.196 -0.617 RESID 39 (S): N 121.052 121.052 119.457 1.595 RESID 39 (S): C 175.570 175.570 176.338 -0.768 RESID 39 (S): CA 61.801 61.801 61.966 -0.165 RESID 39 (S): CB 62.478 62.478 63.197 -0.719 RESID 39 (S): H 8.953 8.953 8.111 0.842 RESID 40 (L): N 121.553 121.553 121.371 0.182 RESID 40 (L): C 180.203 180.203 178.503 1.700 RESID 40 (L): CA 58.129 58.129 58.452 -0.323 RESID 40 (L): CB 41.753 41.753 41.898 -0.145 RESID 40 (L): H 8.195 8.195 7.216 0.979 RESID 41 (R): N 121.956 121.956 117.810 4.146 RESID 41 (R): C 177.323 177.323 177.937 -0.614 RESID 41 (R): CA 58.331 58.331 57.853 0.478 RESID 41 (R): CB 28.443 28.443 29.883 -1.440 RESID 41 (R): H 6.873 6.873 7.525 -0.652 RESID 42 (R): N 114.600 114.600 116.759 -2.159 RESID 42 (R): C 172.911 172.911 175.754 -2.843 RESID 42 (R): CA 57.242 57.242 57.314 -0.072 RESID 42 (R): CB 29.140 29.140 30.958 -1.818 RESID 42 (R): H 7.438 7.438 8.219 -0.781 RESID 43 (E): N 113.354 113.354 113.867 -0.513 RESID 43 (E): C 175.999 175.999 175.071 0.928 RESID 43 (E): CA 56.556 56.556 57.046 -0.490 RESID 43 (E): CB 25.337 25.337 26.689 -1.352 RESID 43 (E): H 7.564 7.564 7.924 -0.360 RESID 44 (E): N 119.696 119.696 120.820 -1.124 RESID 44 (E): C 175.423 175.423 176.284 -0.861 RESID 44 (E): CA 56.838 56.838 54.066 2.772 RESID 44 (E): CB 28.696 28.696 28.707 -0.011 RESID 44 (E): H 7.261 7.261 7.641 -0.380 RESID 45 (K): N 117.435 117.435 121.463 -4.028 RESID 45 (K): C 177.715 177.715 176.406 1.309 RESID 45 (K): CA 59.219 59.219 59.159 0.060 RESID 45 (K): CB 32.119 32.119 32.533 -0.414 RESID 45 (K): H 7.938 7.938 7.790 0.148 RESID 46 (M): N 115.847 115.847 118.695 -2.848 RESID 46 (M): CA 52.520 52.520 53.709 -1.189 RESID 46 (M): CB 33.450 33.450 31.729 1.721 RESID 46 (M): H 7.595 7.595 7.776 -0.181 RESID 47 (L): N 121.627 121.627 126.382 -4.755 RESID 47 (L): CA 53.126 53.126 55.116 -1.990 RESID 47 (L): CB 43.070 43.070 43.053 0.017 RESID 47 (L): H 9.220 9.220 8.960 0.260 RESID 49 (D): N 117.093 117.093 118.608 -1.515 RESID 49 (D): C 173.340 173.340 174.453 -1.113 RESID 49 (D): CA 51.794 51.794 53.542 -1.748 RESID 49 (D): CB 43.006 43.006 44.483 -1.477 RESID 49 (D): H 7.761 7.761 7.804 -0.043 RESID 50 (V): N 119.012 119.012 117.835 1.177 RESID 50 (V): C 173.070 173.070 173.712 -0.642 RESID 50 (V): CA 61.842 61.842 59.744 2.098 RESID 50 (V): CB 32.563 32.563 33.293 -0.730 RESID 50 (V): H 8.089 8.089 8.329 -0.240 RESID 51 (D): N 127.064 127.064 125.901 1.163 RESID 51 (D): C 174.565 174.565 175.264 -0.699 RESID 51 (D): CA 52.157 52.157 52.890 -0.733 RESID 51 (D): CB 42.640 42.640 43.428 -0.788 RESID 51 (D): H 8.069 8.069 8.083 -0.014 RESID 52 (L): N 121.627 121.627 119.976 1.651 RESID 52 (L): C 174.063 174.063 174.619 -0.556 RESID 52 (L): CA 52.682 52.682 53.399 -0.717 RESID 52 (L): CB 44.351 44.351 47.278 -2.926 RESID 52 (L): H 8.852 8.852 8.915 -0.063 RESID 53 (L): N 123.093 123.093 123.398 -0.305 RESID 53 (L): CA 55.991 55.991 54.100 1.891 RESID 53 (L): CB 42.133 42.133 44.706 -2.573 RESID 53 (L): H 9.362 9.362 9.001 0.361 RESID 54 (I): N 123.777 123.777 129.295 -5.518 RESID 54 (I): CA 55.062 55.062 59.059 -3.997 RESID 54 (I): CB 33.070 33.070 40.357 -7.287 RESID 54 (I): H 8.907 8.907 9.249 -0.342 RESID 58 (E): N 114.710 114.710 116.827 -2.117 RESID 58 (E): CA 54.377 54.377 56.023 -1.646 RESID 58 (E): CB 31.422 31.422 33.084 -1.662 RESID 58 (E): H 6.716 6.716 7.632 -0.916 RESID 61 (L): N 115.957 115.957 120.167 -4.210 RESID 61 (L): C 178.512 178.512 178.277 0.235 RESID 61 (L): CA 54.780 54.780 57.077 -2.297 RESID 61 (L): CB 41.119 41.119 41.467 -0.348 RESID 61 (L): H 7.307 7.307 7.928 -0.621 RESID 62 (L): N 120.038 120.038 119.433 0.605 RESID 62 (L): C 177.874 177.874 178.813 -0.939 RESID 62 (L): CA 58.936 58.936 58.544 0.393 RESID 62 (L): CB 40.739 40.739 41.977 -1.238 RESID 62 (L): H 7.327 7.327 8.086 -0.759 RESID 63 (K): N 114.600 114.600 115.415 -0.815 RESID 63 (K): C 175.460 175.460 177.174 -1.714 RESID 63 (K): CA 57.564 57.564 58.774 -1.210 RESID 63 (K): CB 30.725 30.725 32.660 -1.935 RESID 63 (K): H 7.973 7.973 7.832 0.141 RESID 64 (H): N 115.273 115.273 115.388 -0.115 RESID 64 (H): CA 56.112 56.112 55.292 0.820 RESID 64 (H): CB 32.436 32.436 30.456 1.980 RESID 64 (H): H 7.544 7.544 7.572 -0.028 RESID 65 (V): N 118.682 118.682 119.529 -0.847 RESID 65 (V): CA 66.038 66.038 62.734 3.304 RESID 65 (V): CB 30.027 30.027 32.311 -2.284 RESID 65 (V): H 6.787 6.787 7.241 -0.454 RESID 68 (N): N 112.108 112.108 118.140 -6.032 RESID 68 (N): C 174.884 174.884 173.905 0.979 RESID 68 (N): CA 51.027 51.027 52.326 -1.299 RESID 68 (N): CB 40.232 40.232 39.280 0.952 RESID 68 (N): H 7.009 7.009 8.323 -1.314 RESID 69 (I): N 123.325 123.325 123.602 -0.277 RESID 69 (I): C 174.394 174.394 175.599 -1.205 RESID 69 (I): CA 60.107 60.107 61.660 -1.553 RESID 69 (I): CB 38.267 38.267 38.578 -0.311 RESID 69 (I): H 7.150 7.150 8.288 -1.138 RESID 70 (R): N 126.722 126.722 128.159 -1.437 RESID 70 (R): C 174.590 174.590 174.455 0.135 RESID 70 (R): CA 53.247 53.247 54.713 -1.466 RESID 70 (R): CB 32.372 32.372 35.115 -2.743 RESID 70 (R): H 8.902 8.902 9.345 -0.443 RESID 71 (I): N 119.978 119.978 120.478 -0.500 RESID 71 (I): C 175.583 175.583 175.737 -0.154 RESID 71 (I): CA 59.824 59.824 59.736 0.088 RESID 71 (I): CB 37.760 37.760 40.427 -2.667 RESID 71 (I): H 7.491 7.491 8.863 -1.371 RESID 72 (K): N 128.530 128.530 125.223 3.307 RESID 72 (K): C 177.703 177.703 176.381 1.322 RESID 72 (K): CA 57.201 57.201 54.727 2.474 RESID 72 (K): CB 31.485 31.485 30.959 0.526 RESID 72 (K): H 8.523 8.523 8.617 -0.094 RESID 73 (G): N 113.806 113.806 110.125 3.681 RESID 73 (G): C 173.781 173.781 172.874 0.907 RESID 73 (G): CA 45.822 45.822 45.220 0.602 RESID 73 (G): H 8.791 8.791 8.281 0.510 RESID 74 (L): N 120.490 120.490 118.385 2.105 RESID 74 (L): C 175.840 175.840 173.675 2.165 RESID 74 (L): CA 53.691 53.691 54.356 -0.665 RESID 74 (L): CB 44.161 44.161 45.421 -1.260 RESID 74 (L): H 7.393 7.393 7.253 0.140 RESID 75 (S): N 120.038 120.038 115.651 4.387 RESID 75 (S): C 173.205 173.205 173.477 -0.272 RESID 75 (S): CA 57.887 57.887 57.151 0.736 RESID 75 (S): CB 63.049 63.049 65.114 -2.064 RESID 75 (S): H 8.917 8.917 8.174 0.743 RESID 76 (F): N 119.586 119.586 117.873 1.713 RESID 76 (F): C 173.536 173.536 173.928 -0.392 RESID 76 (F): CA 55.426 55.426 55.877 -0.452 RESID 76 (F): CB 42.006 42.006 42.487 -0.481 RESID 76 (F): H 8.003 8.003 8.345 -0.342 RESID 77 (S): N 114.943 114.943 115.767 -0.824 RESID 77 (S): C 173.438 173.438 172.457 0.981 RESID 77 (S): CA 56.152 56.152 57.328 -1.176 RESID 77 (S): CB 65.204 65.204 66.201 -0.997 RESID 77 (S): H 8.907 8.907 8.647 0.260 RESID 78 (V): N 124.791 124.791 124.255 0.536 RESID 78 (V): CA 62.044 62.044 60.029 2.015 RESID 78 (V): CB 32.182 32.182 34.230 -2.048 RESID 78 (V): H 8.892 8.892 8.316 0.576 RESID 79 (K): N 129.667 129.667 129.380 0.287 RESID 79 (K): CA 56.192 56.192 53.782 2.410 RESID 79 (K): CB 32.372 32.372 33.649 -1.277 RESID 79 (K): H 9.049 9.049 8.817 0.232 RESID 82 (G): N 117.263 117.263 113.426 3.837 RESID 82 (G): C 171.710 171.710 174.301 -2.591 RESID 82 (G): CA 43.925 43.925 46.309 -2.384 RESID 82 (G): H 8.044 8.044 8.487 -0.443 RESID 83 (E): N 117.203 117.203 119.733 -2.530 RESID 83 (E): C 178.695 178.695 177.724 0.971 RESID 83 (E): CA 58.977 58.977 57.360 1.617 RESID 83 (E): CB 29.837 29.837 29.816 0.021 RESID 83 (E): H 8.296 8.296 8.496 -0.200 RESID 84 (R): N 113.818 113.818 119.201 -5.383 RESID 84 (R): C 175.877 175.877 175.131 0.746 RESID 84 (R): CA 53.731 53.731 55.548 -1.817 RESID 84 (R): CB 31.295 31.295 29.629 1.666 RESID 84 (R): H 8.342 8.342 7.959 0.383 RESID 85 (K): N 119.354 119.354 121.604 -2.250 RESID 85 (K): C 174.516 174.516 174.308 0.208 RESID 85 (K): CA 54.740 54.740 55.560 -0.820 RESID 85 (K): CB 34.844 34.844 34.418 0.426 RESID 85 (K): H 6.822 6.822 7.624 -0.802 RESID 86 (C): N 125.928 125.928 124.817 1.111 RESID 86 (C): C 171.600 171.600 173.023 -1.423 RESID 86 (C): CA 55.627 55.627 57.955 -2.328 RESID 86 (C): CB 30.344 30.344 30.556 -0.212 RESID 86 (C): H 9.084 9.084 9.363 -0.279 RESID 87 (V): N 126.612 126.612 125.755 0.857 RESID 87 (V): C 174.431 174.431 174.643 -0.212 RESID 87 (V): CA 61.317 61.317 61.660 -0.343 RESID 87 (V): CB 33.196 33.196 32.008 1.188 RESID 87 (V): H 8.705 8.705 8.831 -0.126 RESID 88 (L): N 127.748 127.748 123.374 4.374 RESID 88 (L): C 175.227 175.227 174.489 0.738 RESID 88 (L): CA 52.520 52.520 52.698 -0.178 RESID 88 (L): CB 44.605 44.605 46.004 -1.399 RESID 88 (L): H 9.417 9.417 8.560 0.857 RESID 89 (F): N 120.981 120.981 118.703 2.278 RESID 89 (F): C 176.906 176.906 176.094 0.812 RESID 89 (F): CA 55.587 55.587 55.866 -0.279 RESID 89 (F): CB 38.901 38.901 41.207 -2.306 RESID 89 (F): H 8.937 8.937 8.459 0.478 RESID 90 (I): N 119.928 119.928 118.128 1.800 RESID 90 (I): C 173.781 173.781 174.954 -1.173 RESID 90 (I): CA 58.654 58.654 59.754 -1.100 RESID 90 (I): CB 40.612 40.612 39.772 0.840 RESID 90 (I): H 9.230 9.230 8.971 0.259 RESID 91 (E): N 124.339 124.339 124.580 -0.241 RESID 91 (E): C 175.607 175.607 175.334 0.273 RESID 91 (E): CA 54.619 54.619 54.698 -0.079 RESID 91 (E): CB 29.837 29.837 33.258 -3.421 RESID 91 (E): H 8.175 8.175 9.046 -0.871 RESID 92 (W): N 127.516 127.516 124.822 2.694 RESID 92 (W): C 175.203 175.203 175.830 -0.627 RESID 92 (W): CA 56.233 56.233 54.564 1.669 RESID 92 (W): CB 30.661 30.661 29.814 0.847 RESID 92 (W): H 9.306 9.306 8.768 0.538 RESID 93 (E): N 127.834 127.834 126.227 1.607 RESID 93 (E): C 175.668 175.668 176.368 -0.700 RESID 93 (E): CA 56.878 56.878 57.432 -0.554 RESID 93 (E): CB 26.034 26.034 28.661 -2.627 RESID 93 (E): H 8.796 8.796 9.183 -0.387 RESID 94 (K): N 108.931 108.931 111.951 -3.020 RESID 94 (K): C 175.423 175.423 175.612 -0.189 RESID 94 (K): CA 57.443 57.443 57.842 -0.399 RESID 94 (K): CB 28.633 28.633 31.228 -2.595 RESID 94 (K): H 8.498 8.498 8.643 -0.145 RESID 95 (K): N 121.737 121.737 120.352 1.385 RESID 95 (K): C 174.443 174.443 175.088 -0.645 RESID 95 (K): CA 54.417 54.417 56.022 -1.605 RESID 95 (K): CB 34.464 34.464 34.809 -0.346 RESID 95 (K): H 7.761 7.761 7.663 0.098 RESID 96 (T): N 116.067 116.067 116.239 -0.172 RESID 96 (T): C 174.296 174.296 173.689 0.607 RESID 96 (T): CA 61.115 61.115 61.179 -0.064 RESID 96 (T): CB 69.450 69.450 71.722 -2.272 RESID 96 (T): H 7.761 7.761 8.405 -0.644 RESID 97 (Y): N 124.229 124.229 123.963 0.266 RESID 97 (Y): C 173.536 173.536 173.653 -0.117 RESID 97 (Y): CA 55.950 55.950 56.482 -0.532 RESID 97 (Y): CB 41.182 41.182 42.909 -1.727 RESID 97 (Y): H 9.018 9.018 9.383 -0.365 RESID 98 (Q): N 123.435 123.435 124.030 -0.595 RESID 98 (Q): C 173.266 173.266 174.011 -0.745 RESID 98 (Q): CA 55.143 55.143 55.823 -0.680 RESID 98 (Q): CB 29.013 29.013 29.214 -0.201 RESID 98 (Q): H 8.781 8.781 8.983 -0.202 RESID 99 (L): N 130.119 130.119 127.783 2.336 RESID 99 (L): C 173.867 173.867 174.270 -0.403 RESID 99 (L): CA 52.520 52.520 53.432 -0.912 RESID 99 (L): CB 44.605 44.605 45.643 -1.038 RESID 99 (L): H 9.104 9.104 8.693 0.411 RESID 100 (D): N 125.182 125.182 127.504 -2.322 RESID 100 (D): C 172.837 172.837 174.343 -1.506 RESID 100 (D): CA 51.754 51.754 54.430 -2.676 RESID 100 (D): CB 39.344 39.344 43.163 -3.819 RESID 100 (D): H 9.089 9.089 8.890 0.199 RESID 101 (L): N 121.174 121.174 127.292 -6.118 RESID 101 (L): C 174.529 174.529 174.680 -0.151 RESID 101 (L): CA 51.915 51.915 53.756 -1.841 RESID 101 (L): CB 43.908 43.908 45.648 -1.740 RESID 101 (L): H 8.458 8.458 9.076 -0.618 RESID 102 (F): N 119.464 119.464 124.679 -5.215 RESID 102 (F): C 176.293 176.293 175.049 1.244 RESID 102 (F): CA 54.054 54.054 55.251 -1.197 RESID 102 (F): CB 41.880 41.880 42.430 -0.550 RESID 102 (F): H 8.281 8.281 9.287 -1.006 RESID 103 (T): N 108.576 108.576 116.677 -8.101 RESID 103 (T): C 174.933 174.933 173.392 1.541 RESID 103 (T): CA 57.726 57.726 60.322 -2.596 RESID 103 (T): CB 71.288 71.288 69.802 1.486 RESID 103 (T): H 7.872 7.872 8.368 -0.496 RESID 104 (A): N 122.885 122.885 128.236 -5.351 RESID 104 (A): C 175.754 175.754 175.272 0.482 RESID 104 (A): CA 50.018 50.018 49.898 0.120 RESID 104 (A): CB 22.485 22.485 22.184 0.301 RESID 104 (A): H 8.660 8.660 9.270 -0.610 RESID 105 (L): N 120.881 120.881 119.029 1.852 RESID 105 (L): C 179.504 179.504 179.034 0.470 RESID 105 (L): CA 53.247 53.247 54.076 -0.829 RESID 105 (L): CB 41.753 41.753 43.860 -2.107 RESID 105 (L): H 8.226 8.226 8.374 -0.148 RESID 106 (A): N 124.901 124.901 124.541 0.360 RESID 106 (A): C 181.269 181.269 179.478 1.791 RESID 106 (A): CA 56.313 56.313 55.018 1.295 RESID 106 (A): CB 17.224 17.224 18.667 -1.443 RESID 106 (A): H 8.392 8.392 8.712 -0.320 RESID 107 (E): N 116.409 116.409 115.612 0.797 RESID 107 (E): C 177.764 177.764 176.980 0.784 RESID 107 (E): CA 58.533 58.533 57.977 0.556 RESID 107 (E): CB 27.936 27.936 29.643 -1.707 RESID 107 (E): H 9.664 9.664 8.637 1.027 RESID 108 (E): N 116.189 116.189 117.921 -1.732 RESID 108 (E): CA 55.143 55.143 56.398 -1.255 RESID 108 (E): CB 29.837 29.837 29.636 0.201 RESID 108 (E): H 7.589 7.589 7.757 -0.168 RESID 109 (K): N 119.928 119.928 121.520 -1.592 RESID 109 (K): CA 62.851 62.851 60.547 2.304 RESID 109 (K): CB 30.471 30.471 30.498 -0.028 RESID 109 (K): H 7.514 7.514 7.559 -0.045 RESID 111 (Y): N 114.930 114.930 119.276 -4.346 RESID 111 (Y): C 179.504 179.504 177.840 1.664 RESID 111 (Y): CA 59.017 59.017 60.710 -1.693 RESID 111 (Y): CB 35.668 35.668 37.529 -1.861 RESID 111 (Y): H 6.393 6.393 8.484 -2.091 RESID 112 (A): N 124.901 124.901 122.069 2.832 RESID 112 (A): C 179.173 179.173 179.560 -0.387 RESID 112 (A): CA 54.901 54.901 55.480 -0.579 RESID 112 (A): CB 18.112 18.112 18.364 -0.252 RESID 112 (A): H 8.554 8.554 8.307 0.247 RESID 113 (I): N 119.464 119.464 120.099 -0.635 RESID 113 (I): C 178.499 178.499 177.695 0.804 RESID 113 (I): CA 66.281 66.281 63.837 2.444 RESID 113 (I): CB 37.316 37.316 37.806 -0.490 RESID 113 (I): H 8.680 8.680 7.546 1.134 RESID 114 (F): N 122.922 122.922 122.014 0.908 RESID 114 (F): C 178.217 178.217 178.019 0.198 RESID 114 (F): CA 61.559 61.559 59.824 1.735 RESID 114 (F): CB 39.471 39.471 38.525 0.946 RESID 114 (F): H 7.721 7.721 8.810 -1.089 RESID 115 (H): N 118.560 118.560 118.909 -0.349 RESID 115 (H): C 177.286 177.286 176.892 0.394 RESID 115 (H): CA 59.380 59.380 59.554 -0.174 RESID 115 (H): CB 31.865 31.865 30.225 1.640 RESID 115 (H): H 8.155 8.155 8.249 -0.094 RESID 116 (F): N 111.472 111.472 117.688 -6.216 RESID 116 (F): C 179.026 179.026 177.173 1.853 RESID 116 (F): CA 59.461 59.461 59.983 -0.521 RESID 116 (F): CB 37.189 37.189 38.992 -1.803 RESID 116 (F): H 8.564 8.564 7.991 0.573 RESID 117 (T): N 119.012 119.012 111.234 7.778 RESID 117 (T): C 172.935 172.935 176.413 -3.478 RESID 117 (T): CA 67.088 67.088 65.133 1.955 RESID 117 (T): CB 37.126 37.126 69.055 -31.929 RESID 117 (T): H 7.620 7.620 8.361 -0.741 RESID 118 (G): N 107.917 107.917 110.049 -2.132 RESID 118 (G): CA 44.167 44.167 42.446 1.722 RESID 118 (G): H 6.666 6.666 7.649 -0.983 RESID 121 (S): N 113.354 113.354 118.539 -5.185 RESID 121 (S): C 176.061 176.061 176.048 0.013 RESID 121 (S): CA 61.035 61.035 62.464 -1.429 RESID 121 (S): H 8.322 8.322 8.242 0.080 RESID 122 (Y): N 124.681 124.681 122.446 2.235 RESID 122 (Y): C 176.293 176.293 177.174 -0.881 RESID 122 (Y): CA 59.057 59.057 61.453 -2.397 RESID 122 (Y): CB 38.711 38.711 38.415 0.296 RESID 122 (Y): H 6.514 6.514 8.504 -1.990 RESID 123 (L): N 117.997 117.997 119.777 -1.780 RESID 123 (L): C 179.774 179.774 178.958 0.816 RESID 123 (L): CA 56.878 56.878 56.838 0.040 RESID 123 (L): CB 39.978 39.978 40.738 -0.760 RESID 123 (L): H 7.428 7.428 7.757 -0.329 RESID 124 (I): N 119.012 119.012 120.109 -1.097 RESID 124 (I): C 178.830 178.830 177.860 0.970 RESID 124 (I): CA 65.151 65.151 65.371 -0.220 RESID 124 (I): CB 37.063 37.063 37.328 -0.265 RESID 124 (I): H 8.453 8.453 8.406 0.047 RESID 125 (R): N 121.174 121.174 120.240 0.934 RESID 125 (R): C 179.762 179.762 178.550 1.212 RESID 125 (R): CA 59.057 59.057 58.972 0.085 RESID 125 (R): CB 28.950 28.950 29.410 -0.460 RESID 125 (R): H 7.004 7.004 8.092 -1.088 RESID 126 (I): N 122.299 122.299 120.907 1.392 RESID 126 (I): C 178.352 178.352 177.932 0.420 RESID 126 (I): CA 62.205 62.205 64.529 -2.324 RESID 126 (I): CB 35.415 35.415 37.130 -1.715 RESID 126 (I): H 7.579 7.579 7.802 -0.223 RESID 127 (R): N 119.354 119.354 119.691 -0.337 RESID 127 (R): C 179.786 179.786 178.987 0.799 RESID 127 (R): CA 59.986 59.986 59.841 0.145 RESID 127 (R): CB 29.330 29.330 29.960 -0.630 RESID 127 (R): H 8.715 8.715 8.181 0.534 RESID 128 (A): N 122.873 122.873 120.907 1.966 RESID 128 (A): C 180.325 180.325 179.272 1.053 RESID 128 (A): CA 54.740 54.740 54.565 0.175 RESID 128 (A): CB 17.161 17.161 18.228 -1.067 RESID 128 (A): H 7.978 7.978 8.126 -0.147 RESID 129 (A): N 121.846 121.846 121.756 0.090 RESID 129 (A): C 181.539 181.539 179.912 1.627 RESID 129 (A): CA 54.498 54.498 54.771 -0.273 RESID 129 (A): CB 17.478 17.478 18.671 -1.193 RESID 129 (A): H 7.519 7.519 7.869 -0.350 RESID 130 (L): N 119.134 119.134 118.225 0.909 RESID 130 (L): C 179.909 179.909 178.912 0.997 RESID 130 (L): CA 56.999 56.999 56.978 0.021 RESID 130 (L): CB 40.422 40.422 41.835 -1.413 RESID 130 (L): H 8.296 8.296 8.694 -0.398 RESID 131 (K): N 122.299 122.299 120.226 2.073 RESID 131 (K): C 180.289 180.289 178.697 1.592 RESID 131 (K): CA 59.017 59.017 59.650 -0.633 RESID 131 (K): CB 31.232 31.232 32.188 -0.956 RESID 131 (K): H 8.281 8.281 7.748 0.533 RESID 132 (K): N 118.743 118.743 117.221 1.522 RESID 132 (K): C 177.482 177.482 178.023 -0.541 RESID 132 (K): CA 58.492 58.492 58.513 -0.021 RESID 132 (K): CB 31.232 31.232 32.381 -1.149 RESID 132 (K): H 7.317 7.317 7.706 -0.389 RESID 133 (K): N 117.093 117.093 116.961 0.132 RESID 133 (K): C 174.614 174.614 176.133 -1.519 RESID 133 (K): CA 54.780 54.780 56.111 -1.331 RESID 133 (K): CB 32.182 32.182 32.844 -0.662 RESID 133 (K): H 7.327 7.327 7.668 -0.341 RESID 134 (N): N 113.012 113.012 115.565 -2.553 RESID 134 (N): C 173.965 173.965 173.598 0.367 RESID 134 (N): CA 54.296 54.296 54.432 -0.136 RESID 134 (N): CB 36.175 36.175 37.089 -0.914 RESID 134 (N): H 7.938 7.938 7.812 0.126 RESID 135 (Y): N 115.725 115.725 119.434 -3.709 RESID 135 (Y): C 176.342 176.342 175.020 1.322 RESID 135 (Y): CA 55.668 55.668 58.005 -2.337 RESID 135 (Y): CB 41.563 41.563 39.895 1.668 RESID 135 (Y): H 7.741 7.741 8.464 -0.723 RESID 136 (K): N 122.641 122.641 124.652 -2.011 RESID 136 (K): C 173.475 173.475 174.697 -1.222 RESID 136 (K): CA 54.901 54.901 54.780 0.121 RESID 136 (K): CB 34.718 34.718 36.519 -1.801 RESID 136 (K): H 9.296 9.296 8.707 0.589 RESID 137 (L): N 127.284 127.284 123.524 3.760 RESID 137 (L): C 175.423 175.423 175.982 -0.559 RESID 137 (L): CA 53.126 53.126 53.335 -0.209 RESID 137 (L): CB 45.746 45.746 42.006 3.740 RESID 137 (L): H 8.776 8.776 8.512 0.264 RESID 138 (N): N 125.818 125.818 119.102 6.716 RESID 138 (N): C 174.933 174.933 175.623 -0.690 RESID 138 (N): CA 52.117 52.117 52.916 -0.799 RESID 138 (N): CB 37.506 37.506 42.216 -4.710 RESID 138 (N): H 8.811 8.811 8.295 0.516 RESID 139 (Q): N 116.861 116.861 119.162 -2.301 RESID 139 (Q): CA 56.838 56.838 58.444 -1.606 RESID 139 (Q): CB 25.717 25.717 29.029 -3.312 RESID 139 (Q): H 9.220 9.220 8.932 0.288 RESID 140 (Y): N 120.600 120.600 120.376 0.224 RESID 140 (Y): CA 56.757 56.757 57.525 -0.768 RESID 140 (Y): CB 37.570 37.570 37.598 -0.028 RESID 140 (Y): H 8.549 8.549 8.061 0.488 RESID 141 (G): N 105.986 105.986 108.276 -2.290 RESID 141 (G): CA 43.844 43.844 44.626 -0.782 RESID 141 (G): H 7.186 7.186 7.902 -0.716 RESID 142 (L): N 120.038 120.038 117.145 2.893 RESID 142 (L): C 173.340 173.340 176.105 -2.765 RESID 142 (L): CA 52.520 52.520 53.352 -0.832 RESID 142 (L): CB 44.351 44.351 43.413 0.938 RESID 142 (L): H 7.539 7.539 8.282 -0.743 RESID 143 (F): N 124.229 124.229 119.637 4.592 RESID 143 (F): C 173.977 173.977 175.189 -1.212 RESID 143 (F): CA 52.641 52.641 55.216 -2.575 RESID 143 (F): CB 44.668 44.668 40.426 4.242 RESID 143 (F): H 9.084 9.084 8.862 0.222 RESID 144 (K): N 127.858 127.858 122.868 4.990 RESID 144 (K): C 175.092 175.092 176.745 -1.653 RESID 144 (K): CA 58.856 58.856 54.459 4.397 RESID 144 (K): CB 38.584 38.584 34.835 3.749 RESID 144 (K): H 9.281 9.281 8.889 0.392 RESID 145 (N): N 128.188 128.188 126.082 2.106 RESID 145 (N): C 175.779 175.779 174.782 0.997 RESID 145 (N): CA 57.726 57.726 54.563 3.163 RESID 145 (N): CB 34.654 34.654 37.806 -3.152 RESID 145 (N): H 9.205 9.205 9.178 0.027 RESID 146 (Q): N 129.655 129.655 110.153 19.502 RESID 146 (Q): C 175.399 175.399 174.243 1.156 RESID 146 (Q): CA 58.815 58.815 57.128 1.687 RESID 146 (Q): CB 32.626 32.626 27.595 5.031 RESID 146 (Q): H 8.983 8.983 8.710 0.273 RESID 147 (T): N 117.936 117.936 115.259 2.677 RESID 147 (T): C 173.254 173.254 173.315 -0.061 RESID 147 (T): CA 61.721 61.721 61.594 0.127 RESID 147 (T): CB 70.274 70.274 70.057 0.217 RESID 147 (T): H 8.029 8.029 7.766 0.263 RESID 148 (L): N 130.681 130.681 130.723 -0.042 RESID 148 (L): CA 55.466 55.466 55.321 0.145 RESID 148 (L): CB 41.689 41.689 42.701 -1.012 RESID 148 (L): H 8.635 8.635 8.934 -0.299 RESID 149 (V): N 130.803 130.803 123.905 6.898 RESID 149 (V): CA 59.178 59.178 58.192 0.986 RESID 149 (V): CB 31.675 31.675 33.585 -1.910 RESID 149 (V): H 8.968 8.968 9.142 -0.174 RESID 151 (L): N 124.290 124.290 120.476 3.814 RESID 151 (L): CA 54.013 54.013 56.285 -2.272 RESID 151 (L): CB 44.098 44.098 40.836 3.262 RESID 151 (L): H 7.872 7.872 8.112 -0.240 RESID 153 (I): N 114.943 114.943 115.330 -0.387 RESID 153 (I): C 175.877 175.877 175.311 0.566 RESID 153 (I): CA 58.694 58.694 58.725 -0.031 RESID 153 (I): CB 41.689 41.689 40.336 1.353 RESID 153 (I): H 7.125 7.125 7.780 -0.655 RESID 154 (T): N 111.766 111.766 110.682 1.084 RESID 154 (T): C 174.945 174.945 174.565 0.380 RESID 154 (T): CA 62.124 62.124 62.784 -0.660 RESID 154 (T): CB 70.718 70.718 69.614 1.105 RESID 154 (T): H 9.286 9.286 8.374 0.912 RESID 155 (T): N 111.766 111.766 112.199 -0.433 RESID 155 (T): CA 58.936 58.936 59.913 -0.977 RESID 155 (T): CB 72.683 72.683 71.936 0.747 RESID 155 (T): H 7.645 7.645 7.326 0.319 RESID 157 (K): N 119.464 119.464 118.749 0.715 RESID 157 (K): C 178.781 178.781 178.730 0.051 RESID 157 (K): CA 60.026 60.026 59.742 0.284 RESID 157 (K): CB 31.422 31.422 31.830 -0.408 RESID 157 (K): H 8.175 8.175 8.176 -0.001 RESID 158 (E): N 118.340 118.340 118.226 0.114 RESID 158 (E): C 178.867 178.867 179.104 -0.237 RESID 158 (E): CA 58.492 58.492 59.109 -0.617 RESID 158 (E): CB 29.330 29.330 28.606 0.724 RESID 158 (E): H 7.519 7.519 8.170 -0.651 RESID 159 (L): N 120.710 120.710 122.170 -1.460 RESID 159 (L): C 176.526 176.526 178.102 -1.576 RESID 159 (L): CA 58.170 58.170 58.398 -0.228 RESID 159 (L): CB 39.915 39.915 41.835 -1.920 RESID 159 (L): H 7.524 7.524 7.753 -0.229 RESID 160 (I): N 118.217 118.217 118.294 -0.077 RESID 160 (I): C 177.213 177.213 177.893 -0.680 RESID 160 (I): CA 65.030 65.030 65.686 -0.656 RESID 160 (I): CB 37.506 37.506 37.260 0.246 RESID 160 (I): H 7.741 7.741 7.911 -0.170 RESID 161 (K): N 118.450 118.450 120.778 -2.328 RESID 161 (K): C 180.999 180.999 179.585 1.414 RESID 161 (K): CA 58.815 58.815 59.587 -0.772 RESID 161 (K): CB 30.978 30.978 32.232 -1.254 RESID 161 (K): H 7.382 7.382 8.088 -0.706 RESID 162 (E): N 121.846 121.846 120.525 1.321 RESID 162 (E): C 178.818 178.818 178.366 0.452 RESID 162 (E): CA 58.049 58.049 58.450 -0.401 RESID 162 (E): CB 27.936 27.936 29.297 -1.361 RESID 162 (E): H 8.210 8.210 7.811 0.399 RESID 163 (L): N 116.751 116.751 115.136 1.615 RESID 163 (L): C 176.784 176.784 177.343 -0.559 RESID 163 (L): CA 55.022 55.022 55.054 -0.032 RESID 163 (L): CB 41.309 41.309 41.674 -0.365 RESID 163 (L): H 7.796 7.796 7.389 0.407 RESID 164 (G): N 104.849 104.849 105.730 -0.881 RESID 164 (G): C 174.492 174.492 173.804 0.688 RESID 164 (G): CA 44.732 44.732 45.508 -0.776 RESID 164 (G): H 7.589 7.589 7.541 0.048 RESID 165 (F): N 118.902 118.902 119.235 -0.333 RESID 165 (F): CA 55.668 55.668 56.216 -0.548 RESID 165 (F): CB 40.485 40.485 42.747 -2.262 RESID 165 (F): H 7.251 7.251 7.863 -0.612 RESID 166 (T): N 117.093 117.093 116.640 0.453 RESID 166 (T): CA 62.245 62.245 61.373 0.872 RESID 166 (T): CB 69.323 69.323 69.051 0.272 RESID 166 (T): H 8.407 8.407 8.380 0.027 RESID 168 (R): N 127.431 127.431 120.378 7.053 RESID 168 (R): CA 52.238 52.238 54.630 -2.392 RESID 168 (R): CB 31.992 31.992 32.343 -0.351 RESID 168 (R): H 7.160 7.160 8.543 -1.383 RESID 171 (K): N 113.574 113.574 117.684 -4.110 RESID 171 (K): C 176.416 176.416 177.154 -0.738 RESID 171 (K): CA 57.605 57.605 57.634 -0.029 RESID 171 (K): CB 31.929 31.929 31.616 0.314 RESID 171 (K): H 8.210 8.210 8.277 -0.067 RESID 172 (K): N 117.313 117.313 118.507 -1.194 RESID 172 (K): C 175.717 175.717 176.291 -0.574 RESID 172 (K): CA 54.175 54.175 56.869 -2.694 RESID 172 (K): CB 31.612 31.612 32.631 -1.019 RESID 172 (K): H 7.761 7.761 7.497 0.264 RESID 173 (R): N 122.056 122.056 117.898 4.158 RESID 173 (R): C 172.850 172.850 175.271 -2.421 RESID 173 (R): CA 56.878 56.878 56.250 0.628 RESID 173 (R): CB 28.506 28.506 27.666 0.840 RESID 173 (R): H 6.885 6.885 7.470 -0.585 N HA C CA CB H RESID 3 (T): 1.302 ----- 0.028 0.427 0.473 0.308 RESID 4 (L): -0.443 ----- 0.021 -0.659 -2.531 -0.377 RESID 5 (I): -1.272 ----- 0.551 -1.004 -0.443 -0.354 RESID 6 (Q): 2.160 ----- 0.231 -0.816 0.466 -0.239 RESID 7 (G): 0.735 ----- -1.500 -0.062 ----- 0.449 RESID 8 (K): -1.534 ----- 0.694 0.696 -0.868 0.757 RESID 9 (K): 1.037 ----- 0.809 -0.382 -1.185 -0.506 RESID 10 (I): 0.340 ----- -0.081 -1.466 -1.823 -0.685 RESID 11 (V): -0.023 ----- -0.727 0.337 -0.553 -0.677 RESID 12 (N): -0.900 ----- -0.110 -0.180 -0.869 -0.576 RESID 13 (H): 0.564 ----- 0.069 -0.523 0.696 -0.562 RESID 14 (L): -3.221 ----- 0.839 -1.675 -0.396 -0.378 RESID 15 (R): 1.502 ----- -1.924 1.206 -1.303 -0.320 RESID 16 (S): -6.643 ----- 0.934 -3.107 0.009 -0.482 RESID 17 (R): 0.922 ----- 0.575 1.326 1.378 -0.539 RESID 18 (L): -3.446 ----- 2.181 0.331 -3.760 0.874 RESID 19 (A): -0.086 ----- -0.907 -0.843 0.618 -0.296 RESID 20 (F): -4.989 ----- -1.346 0.832 -0.782 -0.292 RESID 21 (E): -1.456 ----- -0.333 -0.075 -0.353 -1.426 RESID 22 (Y): -0.341 ----- 0.126 -0.874 -1.094 -0.384 RESID 23 (N): 2.565 ----- 0.340 -0.567 -1.380 -0.210 RESID 24 (G): 2.064 ----- -0.082 -0.032 ----- 0.358 RESID 25 (Q): 0.261 ----- -0.982 -0.944 0.117 -0.205 RESID 26 (L): -0.362 ----- -0.333 -0.633 -1.620 -0.237 RESID 27 (I): 3.409 ----- 0.674 -0.437 -1.934 -0.038 RESID 28 (K): -1.452 ----- 1.064 1.765 -1.264 -0.151 RESID 29 (I): 4.084 ----- 1.521 -0.209 -2.593 -0.597 RESID 30 (L): 7.164 ----- 0.698 1.278 -4.637 0.597 RESID 31 (S): 1.578 ----- 1.710 0.476 -1.193 -0.261 RESID 32 (K): -3.284 ----- -1.020 -0.776 -2.131 -0.304 RESID 33 (N): 3.821 ----- -1.923 -1.749 -2.806 0.139 RESID 34 (I): 0.737 ----- 1.315 0.367 -2.854 -0.331 RESID 35 (V): 3.543 ----- 0.898 -0.214 -1.182 0.738 RESID 36 (A): 1.216 ----- 0.970 0.515 -0.821 0.205 RESID 37 (V): -4.817 ----- -1.260 0.176 -0.850 -0.189 RESID 38 (G): -0.403 ----- -2.452 -0.300 ----- -0.617 RESID 39 (S): 1.595 ----- -0.768 -0.165 -0.719 0.842 RESID 40 (L): 0.182 ----- 1.700 -0.323 -0.145 0.979 RESID 41 (R): 4.146 ----- -0.614 0.478 -1.440 -0.652 RESID 42 (R): -2.159 ----- -2.843 -0.072 -1.818 -0.781 RESID 43 (E): -0.513 ----- 0.928 -0.490 -1.352 -0.360 RESID 44 (E): -1.124 ----- -0.861 2.772 -0.011 -0.380 RESID 45 (K): -4.028 ----- 1.309 0.060 -0.414 0.148 RESID 46 (M): -2.848 ----- ----- -1.189 1.721 -0.181 RESID 47 (L): -4.755 ----- ----- -1.990 0.017 0.260 RESID 49 (D): -1.515 ----- -1.113 -1.748 -1.477 -0.043 RESID 50 (V): 1.177 ----- -0.642 2.098 -0.730 -0.240 RESID 51 (D): 1.163 ----- -0.699 -0.733 -0.788 -0.014 RESID 52 (L): 1.651 ----- -0.556 -0.717 -2.926 -0.063 RESID 53 (L): -0.305 ----- ----- 1.891 -2.573 0.361 RESID 54 (I): -5.518 ----- ----- -3.997 -7.287 -0.342 RESID 58 (E): -2.117 ----- ----- -1.646 -1.662 -0.916 RESID 61 (L): -4.210 ----- 0.235 -2.297 -0.348 -0.621 RESID 62 (L): 0.605 ----- -0.939 0.393 -1.238 -0.759 RESID 63 (K): -0.815 ----- -1.714 -1.210 -1.935 0.141 RESID 64 (H): -0.115 ----- ----- 0.820 1.980 -0.028 RESID 65 (V): -0.847 ----- ----- 3.304 -2.284 -0.454 RESID 68 (N): -6.032 ----- 0.979 -1.299 0.952 -1.314 RESID 69 (I): -0.277 ----- -1.205 -1.553 -0.311 -1.138 RESID 70 (R): -1.437 ----- 0.135 -1.466 -2.743 -0.443 RESID 71 (I): -0.500 ----- -0.154 0.088 -2.667 -1.371 RESID 72 (K): 3.307 ----- 1.322 2.474 0.526 -0.094 RESID 73 (G): 3.681 ----- 0.907 0.602 ----- 0.510 RESID 74 (L): 2.105 ----- 2.165 -0.665 -1.260 0.140 RESID 75 (S): 4.387 ----- -0.272 0.736 -2.064 0.743 RESID 76 (F): 1.713 ----- -0.392 -0.452 -0.481 -0.342 RESID 77 (S): -0.824 ----- 0.981 -1.176 -0.997 0.260 RESID 78 (V): 0.536 ----- ----- 2.015 -2.048 0.576 RESID 79 (K): 0.287 ----- ----- 2.410 -1.277 0.232 RESID 82 (G): 3.837 ----- -2.591 -2.384 ----- -0.443 RESID 83 (E): -2.530 ----- 0.971 1.617 0.021 -0.200 RESID 84 (R): -5.383 ----- 0.746 -1.817 1.666 0.383 RESID 85 (K): -2.250 ----- 0.208 -0.820 0.426 -0.802 RESID 86 (C): 1.111 ----- -1.423 -2.328 -0.212 -0.279 RESID 87 (V): 0.857 ----- -0.212 -0.343 1.188 -0.126 RESID 88 (L): 4.374 ----- 0.738 -0.178 -1.399 0.857 RESID 89 (F): 2.278 ----- 0.812 -0.279 -2.306 0.478 RESID 90 (I): 1.800 ----- -1.173 -1.100 0.840 0.259 RESID 91 (E): -0.241 ----- 0.273 -0.079 -3.421 -0.871 RESID 92 (W): 2.694 ----- -0.627 1.669 0.847 0.538 RESID 93 (E): 1.607 ----- -0.700 -0.554 -2.627 -0.387 RESID 94 (K): -3.020 ----- -0.189 -0.399 -2.595 -0.145 RESID 95 (K): 1.385 ----- -0.645 -1.605 -0.346 0.098 RESID 96 (T): -0.172 ----- 0.607 -0.064 -2.272 -0.644 RESID 97 (Y): 0.266 ----- -0.117 -0.532 -1.727 -0.365 RESID 98 (Q): -0.595 ----- -0.745 -0.680 -0.201 -0.202 RESID 99 (L): 2.336 ----- -0.403 -0.912 -1.038 0.411 RESID 100 (D): -2.322 ----- -1.506 -2.676 -3.819 0.199 RESID 101 (L): -6.118 ----- -0.151 -1.841 -1.740 -0.618 RESID 102 (F): -5.215 ----- 1.244 -1.197 -0.550 -1.006 RESID 103 (T): -8.101 ----- 1.541 -2.596 1.486 -0.496 RESID 104 (A): -5.351 ----- 0.482 0.120 0.301 -0.610 RESID 105 (L): 1.852 ----- 0.470 -0.829 -2.107 -0.148 RESID 106 (A): 0.360 ----- 1.791 1.295 -1.443 -0.320 RESID 107 (E): 0.797 ----- 0.784 0.556 -1.707 1.027 RESID 108 (E): -1.732 ----- ----- -1.255 0.201 -0.168 RESID 109 (K): -1.592 ----- ----- 2.304 -0.028 -0.045 RESID 111 (Y): -4.346 ----- 1.664 -1.693 -1.861 -2.091 RESID 112 (A): 2.832 ----- -0.387 -0.579 -0.252 0.247 RESID 113 (I): -0.635 ----- 0.804 2.444 -0.490 1.134 RESID 114 (F): 0.908 ----- 0.198 1.735 0.946 -1.089 RESID 115 (H): -0.349 ----- 0.394 -0.174 1.640 -0.094 RESID 116 (F): -6.216 ----- 1.853 -0.521 -1.803 0.573 RESID 117 (T): 7.778 ----- -3.478 1.955 -31.929 -0.741 RESID 118 (G): -2.132 ----- ----- 1.722 ----- -0.983 RESID 121 (S): -5.185 ----- 0.013 -1.429 ----- 0.080 RESID 122 (Y): 2.235 ----- -0.881 -2.397 0.296 -1.990 RESID 123 (L): -1.780 ----- 0.816 0.040 -0.760 -0.329 RESID 124 (I): -1.097 ----- 0.970 -0.220 -0.265 0.047 RESID 125 (R): 0.934 ----- 1.212 0.085 -0.460 -1.088 RESID 126 (I): 1.392 ----- 0.420 -2.324 -1.715 -0.223 RESID 127 (R): -0.337 ----- 0.799 0.145 -0.630 0.534 RESID 128 (A): 1.966 ----- 1.053 0.175 -1.067 -0.147 RESID 129 (A): 0.090 ----- 1.627 -0.273 -1.193 -0.350 RESID 130 (L): 0.909 ----- 0.997 0.021 -1.413 -0.398 RESID 131 (K): 2.073 ----- 1.592 -0.633 -0.956 0.533 RESID 132 (K): 1.522 ----- -0.541 -0.021 -1.149 -0.389 RESID 133 (K): 0.132 ----- -1.519 -1.331 -0.662 -0.341 RESID 134 (N): -2.553 ----- 0.367 -0.136 -0.914 0.126 RESID 135 (Y): -3.709 ----- 1.322 -2.337 1.668 -0.723 RESID 136 (K): -2.011 ----- -1.222 0.121 -1.801 0.589 RESID 137 (L): 3.760 ----- -0.559 -0.209 3.740 0.264 RESID 138 (N): 6.716 ----- -0.690 -0.799 -4.710 0.516 RESID 139 (Q): -2.301 ----- ----- -1.606 -3.312 0.288 RESID 140 (Y): 0.224 ----- ----- -0.768 -0.028 0.488 RESID 141 (G): -2.290 ----- ----- -0.782 ----- -0.716 RESID 142 (L): 2.893 ----- -2.765 -0.832 0.938 -0.743 RESID 143 (F): 4.592 ----- -1.212 -2.575 4.242 0.222 RESID 144 (K): 4.990 ----- -1.653 4.397 3.749 0.392 RESID 145 (N): 2.106 ----- 0.997 3.163 -3.152 0.027 RESID 146 (Q): 19.502 ----- 1.156 1.687 5.031 0.273 RESID 147 (T): 2.677 ----- -0.061 0.127 0.217 0.263 RESID 148 (L): -0.042 ----- ----- 0.145 -1.012 -0.299 RESID 149 (V): 6.898 ----- ----- 0.986 -1.910 -0.174 RESID 151 (L): 3.814 ----- ----- -2.272 3.262 -0.240 RESID 153 (I): -0.387 ----- 0.566 -0.031 1.353 -0.655 RESID 154 (T): 1.084 ----- 0.380 -0.660 1.105 0.912 RESID 155 (T): -0.433 ----- ----- -0.977 0.747 0.319 RESID 157 (K): 0.715 ----- 0.051 0.284 -0.408 -0.001 RESID 158 (E): 0.114 ----- -0.237 -0.617 0.724 -0.651 RESID 159 (L): -1.460 ----- -1.576 -0.228 -1.920 -0.229 RESID 160 (I): -0.077 ----- -0.680 -0.656 0.246 -0.170 RESID 161 (K): -2.328 ----- 1.414 -0.772 -1.254 -0.706 RESID 162 (E): 1.321 ----- 0.452 -0.401 -1.361 0.399 RESID 163 (L): 1.615 ----- -0.559 -0.032 -0.365 0.407 RESID 164 (G): -0.881 ----- 0.688 -0.776 ----- 0.048 RESID 165 (F): -0.333 ----- ----- -0.548 -2.262 -0.612 RESID 166 (T): 0.453 ----- ----- 0.872 0.272 0.027 RESID 168 (R): 7.053 ----- ----- -2.392 -0.351 -1.383 RESID 171 (K): -4.110 ----- -0.738 -0.029 0.314 -0.067 RESID 172 (K): -1.194 ----- -0.574 -2.694 -1.019 0.264 RESID 173 (R): 4.158 ----- -2.421 0.628 0.840 -0.585 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 153 Average Difference: -0.160 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 131 Average Difference: 0.006 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 153 Average Difference: 0.271 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 3.233 ppm Count: 144 Average Difference: 0.978 +/- 3.092 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 153 Average Difference: 0.160 +/- 0.566 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 123.991 -1.179 RESID 2 (L): C 175.742 175.742 176.155 -0.413 RESID 2 (L): CA 54.134 54.134 53.999 0.135 RESID 2 (L): CB 42.842 42.842 45.356 -2.514 RESID 2 (L): H 8.756 8.756 8.547 0.209 RESID 3 (T): N 113.000 113.000 113.231 -0.231 RESID 3 (T): C 175.938 175.938 175.374 0.564 RESID 3 (T): CA 60.550 60.550 60.470 0.080 RESID 3 (T): CB 70.781 70.781 70.562 0.219 RESID 3 (T): H 8.428 8.428 8.068 0.360 RESID 4 (L): N 122.531 122.531 123.105 -0.574 RESID 4 (L): C 178.463 178.463 178.320 0.143 RESID 4 (L): CA 58.129 58.129 58.857 -0.728 RESID 4 (L): CB 39.534 39.534 42.065 -2.531 RESID 4 (L): H 7.731 7.731 7.879 -0.148 RESID 5 (I): N 115.505 115.505 117.109 -1.604 RESID 5 (I): C 178.573 178.573 177.691 0.882 RESID 5 (I): CA 63.738 63.738 65.008 -1.270 RESID 5 (I): CB 36.872 36.872 37.335 -0.463 RESID 5 (I): H 7.645 7.645 8.157 -0.512 RESID 6 (Q): N 121.626 121.626 119.361 2.265 RESID 6 (Q): C 179.014 179.014 178.763 0.251 RESID 6 (Q): CA 58.331 58.331 59.144 -0.813 RESID 6 (Q): CB 28.189 28.189 27.609 0.580 RESID 6 (Q): H 7.645 7.645 8.045 -0.400 RESID 7 (G): N 107.684 107.684 106.922 0.762 RESID 7 (G): C 174.749 174.749 176.332 -1.583 RESID 7 (G): CA 46.790 46.790 47.074 -0.284 RESID 7 (G): H 8.660 8.660 8.118 0.542 RESID 8 (K): N 120.942 120.942 122.428 -1.486 RESID 8 (K): C 179.455 179.455 178.754 0.701 RESID 8 (K): CA 59.905 59.905 59.113 0.792 RESID 8 (K): CB 31.422 31.422 31.923 -0.501 RESID 8 (K): H 8.518 8.518 7.638 0.880 RESID 9 (K): N 120.710 120.710 119.526 1.184 RESID 9 (K): C 179.823 179.823 179.192 0.631 RESID 9 (K): CA 59.622 59.622 59.334 0.288 RESID 9 (K): CB 31.295 31.295 32.249 -0.954 RESID 9 (K): H 7.731 7.731 8.172 -0.441 RESID 10 (I): N 121.345 121.345 120.285 1.060 RESID 10 (I): C 177.789 177.789 178.144 -0.355 RESID 10 (I): CA 64.465 64.465 65.896 -1.431 RESID 10 (I): CB 36.365 36.365 38.197 -1.832 RESID 10 (I): H 7.711 7.711 8.266 -0.555 RESID 11 (V): N 120.258 120.258 120.067 0.191 RESID 11 (V): C 177.372 177.372 177.847 -0.475 RESID 11 (V): CA 67.451 67.451 66.940 0.511 RESID 11 (V): CB 30.534 30.534 31.507 -0.973 RESID 11 (V): H 7.918 7.918 8.420 -0.502 RESID 12 (N): N 116.971 116.971 117.928 -0.957 RESID 12 (N): C 177.445 177.445 178.216 -0.771 RESID 12 (N): CA 56.112 56.112 56.303 -0.191 RESID 12 (N): CB 37.633 37.633 38.529 -0.896 RESID 12 (N): H 7.993 7.993 8.740 -0.747 RESID 13 (H): N 120.258 120.258 120.537 -0.279 RESID 13 (H): C 177.862 177.862 177.725 0.137 RESID 13 (H): CA 59.098 59.098 59.096 0.001 RESID 13 (H): CB 31.232 31.232 30.689 0.543 RESID 13 (H): H 7.741 7.741 8.339 -0.598 RESID 14 (L): N 116.641 116.641 119.645 -3.004 RESID 14 (L): C 179.186 179.186 178.332 0.854 RESID 14 (L): CA 56.757 56.757 58.302 -1.545 RESID 14 (L): CB 41.119 41.119 41.596 -0.477 RESID 14 (L): H 8.221 8.221 8.504 -0.283 RESID 15 (R): N 115.957 115.957 114.850 1.107 RESID 15 (R): C 176.330 176.330 178.164 -1.834 RESID 15 (R): CA 59.703 59.703 58.604 1.099 RESID 15 (R): CB 29.077 29.077 30.506 -1.429 RESID 15 (R): H 7.968 7.968 8.306 -0.338 RESID 16 (S): N 109.395 109.395 114.987 -5.592 RESID 16 (S): C 176.024 176.024 174.979 1.045 RESID 16 (S): CA 57.282 57.282 60.109 -2.827 RESID 16 (S): CB 63.683 63.683 63.640 0.043 RESID 16 (S): H 6.963 6.963 7.426 -0.463 RESID 17 (R): N 122.775 122.775 121.842 0.933 RESID 17 (R): C 174.590 174.590 173.897 0.693 RESID 17 (R): CA 56.273 56.273 55.038 1.235 RESID 17 (R): CB 31.802 31.802 30.408 1.394 RESID 17 (R): H 7.781 7.781 8.226 -0.445 RESID 18 (L): N 122.421 122.421 125.787 -3.366 RESID 18 (L): C 176.281 176.281 174.085 2.196 RESID 18 (L): CA 54.780 54.780 54.431 0.349 RESID 18 (L): CB 43.211 43.211 46.933 -3.722 RESID 18 (L): H 8.650 8.650 7.679 0.971 RESID 19 (A): N 126.441 126.441 126.719 -0.278 RESID 19 (A): C 173.904 173.904 174.880 -0.976 RESID 19 (A): CA 50.866 50.866 51.651 -0.785 RESID 19 (A): CB 22.865 22.865 22.223 0.642 RESID 19 (A): H 8.609 8.609 8.931 -0.322 RESID 20 (F): N 114.600 114.600 119.087 -4.487 RESID 20 (F): C 172.592 172.592 173.937 -1.345 RESID 20 (F): CA 55.789 55.789 54.976 0.813 RESID 20 (F): CB 41.689 41.689 42.575 -0.886 RESID 20 (F): H 8.801 8.801 9.050 -0.249 RESID 21 (E): N 122.873 122.873 123.223 -0.350 RESID 21 (E): C 174.872 174.872 175.193 -0.321 RESID 21 (E): CA 55.062 55.062 55.084 -0.022 RESID 21 (E): CB 30.725 30.725 31.343 -0.618 RESID 21 (E): H 7.847 7.847 9.146 -1.299 RESID 22 (Y): N 126.270 126.270 126.585 -0.315 RESID 22 (Y): C 174.872 174.872 174.705 0.167 RESID 22 (Y): CA 55.748 55.748 56.711 -0.963 RESID 22 (Y): CB 40.105 40.105 41.101 -0.996 RESID 22 (Y): H 8.806 8.806 9.206 -0.400 RESID 23 (N): N 128.420 128.420 126.179 2.241 RESID 23 (N): C 175.435 175.435 175.177 0.258 RESID 23 (N): CA 53.005 53.005 53.624 -0.619 RESID 23 (N): CB 36.365 36.365 37.558 -1.193 RESID 23 (N): H 8.943 8.943 9.096 -0.153 RESID 24 (G): N 104.067 104.067 102.995 1.072 RESID 24 (G): C 173.707 173.707 173.863 -0.156 RESID 24 (G): CA 44.934 44.934 44.939 -0.005 RESID 24 (G): H 8.534 8.534 8.187 0.347 RESID 25 (Q): N 120.038 120.038 120.173 -0.135 RESID 25 (Q): C 173.744 173.744 174.939 -1.195 RESID 25 (Q): CA 53.327 53.327 54.774 -1.447 RESID 25 (Q): CB 30.661 30.661 30.115 0.546 RESID 25 (Q): H 7.595 7.595 7.914 -0.319 RESID 26 (L): N 124.681 124.681 124.878 -0.197 RESID 26 (L): C 175.987 175.987 176.313 -0.326 RESID 26 (L): CA 54.013 54.013 54.613 -0.600 RESID 26 (L): CB 40.865 40.865 42.315 -1.450 RESID 26 (L): H 8.382 8.382 8.579 -0.197 RESID 27 (I): N 130.779 130.779 127.328 3.451 RESID 27 (I): C 175.215 175.215 174.394 0.821 RESID 27 (I): CA 59.259 59.259 59.726 -0.467 RESID 27 (I): CB 35.732 35.732 37.874 -2.142 RESID 27 (I): H 8.882 8.882 8.927 -0.045 RESID 28 (K): N 126.160 126.160 127.503 -1.343 RESID 28 (K): C 176.771 176.771 175.676 1.095 RESID 28 (K): CA 56.838 56.838 54.949 1.889 RESID 28 (K): CB 31.739 31.739 32.986 -1.247 RESID 28 (K): H 8.165 8.165 8.315 -0.150 RESID 29 (I): N 126.380 126.380 122.275 4.105 RESID 29 (I): C 175.877 175.877 174.381 1.496 RESID 29 (I): CA 60.308 60.308 60.575 -0.267 RESID 29 (I): CB 37.063 37.063 39.364 -2.301 RESID 29 (I): H 8.019 8.019 8.702 -0.683 RESID 30 (L): N 129.215 129.215 122.399 6.816 RESID 30 (L): C 178.867 178.867 178.148 0.719 RESID 30 (L): CA 54.619 54.619 53.407 1.212 RESID 30 (L): CB 40.865 40.865 45.432 -4.567 RESID 30 (L): H 8.917 8.917 8.337 0.580 RESID 31 (S): N 117.997 117.997 116.522 1.475 RESID 31 (S): C 177.396 177.396 175.624 1.772 RESID 31 (S): CA 61.236 61.236 60.653 0.583 RESID 31 (S): CB 62.035 62.035 63.172 -1.137 RESID 31 (S): H 8.594 8.594 8.834 -0.240 RESID 32 (K): N 116.189 116.189 119.704 -3.515 RESID 32 (K): C 176.244 176.244 176.914 -0.670 RESID 32 (K): CA 57.403 57.403 57.867 -0.464 RESID 32 (K): CB 30.281 30.281 32.528 -2.247 RESID 32 (K): H 8.029 8.029 8.154 -0.125 RESID 33 (N): N 119.061 119.061 116.273 2.788 RESID 33 (N): C 172.384 172.384 173.754 -1.370 RESID 33 (N): CA 52.157 52.157 54.082 -1.925 RESID 33 (N): CB 38.267 38.267 41.050 -2.783 RESID 33 (N): H 7.902 7.902 7.786 0.116 RESID 34 (I): N 120.038 120.038 119.566 0.472 RESID 34 (I): C 175.607 175.607 174.383 1.224 RESID 34 (I): CA 60.550 60.550 60.107 0.443 RESID 34 (I): CB 38.964 38.964 41.611 -2.647 RESID 34 (I): H 7.443 7.443 7.790 -0.347 RESID 35 (V): N 129.435 129.435 125.643 3.792 RESID 35 (V): C 175.386 175.386 174.529 0.857 RESID 35 (V): CA 60.026 60.026 60.234 -0.208 RESID 35 (V): CB 34.781 34.781 35.716 -0.935 RESID 35 (V): H 9.533 9.533 8.825 0.708 RESID 36 (A): N 130.571 130.571 129.232 1.339 RESID 36 (A): C 177.347 177.347 176.431 0.916 RESID 36 (A): CA 52.399 52.399 51.606 0.793 RESID 36 (A): CB 17.858 17.858 18.730 -0.872 RESID 36 (A): H 8.665 8.665 8.472 0.193 RESID 37 (V): N 115.395 115.395 120.940 -5.545 RESID 37 (V): C 174.455 174.455 175.522 -1.067 RESID 37 (V): CA 59.380 59.380 59.074 0.306 RESID 37 (V): CB 32.943 32.943 34.905 -1.962 RESID 37 (V): H 8.079 8.079 8.261 -0.182 RESID 38 (G): N 107.672 107.672 107.679 -0.007 RESID 38 (G): C 173.364 173.364 175.559 -2.195 RESID 38 (G): CA 46.185 46.185 46.162 0.023 RESID 38 (G): H 7.579 7.579 8.105 -0.526 RESID 39 (S): N 121.052 121.052 119.659 1.393 RESID 39 (S): C 175.570 175.570 176.537 -0.967 RESID 39 (S): CA 61.801 61.801 61.812 -0.011 RESID 39 (S): CB 62.478 62.478 63.388 -0.910 RESID 39 (S): H 8.953 8.953 8.058 0.895 RESID 40 (L): N 121.553 121.553 120.456 1.097 RESID 40 (L): C 180.203 180.203 177.670 2.533 RESID 40 (L): CA 58.129 58.129 57.736 0.393 RESID 40 (L): CB 41.753 41.753 42.048 -0.295 RESID 40 (L): H 8.195 8.195 7.235 0.960 RESID 41 (R): N 121.956 121.956 117.189 4.767 RESID 41 (R): C 177.323 177.323 177.620 -0.297 RESID 41 (R): CA 58.331 58.331 57.869 0.462 RESID 41 (R): CB 28.443 28.443 30.037 -1.594 RESID 41 (R): H 6.873 6.873 7.293 -0.420 RESID 42 (R): N 114.600 114.600 116.214 -1.614 RESID 42 (R): C 172.911 172.911 175.800 -2.889 RESID 42 (R): CA 57.242 57.242 56.971 0.271 RESID 42 (R): CB 29.140 29.140 30.909 -1.769 RESID 42 (R): H 7.438 7.438 7.968 -0.530 RESID 43 (E): N 113.354 113.354 116.963 -3.609 RESID 43 (E): C 175.999 175.999 175.360 0.639 RESID 43 (E): CA 56.556 56.556 57.548 -0.992 RESID 43 (E): CB 25.337 25.337 27.089 -1.752 RESID 43 (E): H 7.564 7.564 8.149 -0.585 RESID 44 (E): N 119.696 119.696 120.622 -0.926 RESID 44 (E): C 175.423 175.423 177.379 -1.956 RESID 44 (E): CA 56.838 56.838 57.230 -0.392 RESID 44 (E): CB 28.696 28.696 30.438 -1.742 RESID 44 (E): H 7.261 7.261 8.492 -1.231 RESID 45 (K): N 117.435 117.435 117.605 -0.170 RESID 45 (K): C 177.715 177.715 175.074 2.641 RESID 45 (K): CA 59.219 59.219 56.871 2.348 RESID 45 (K): CB 32.119 32.119 34.033 -1.914 RESID 45 (K): H 7.938 7.938 8.033 -0.095 RESID 46 (M): N 115.847 115.847 118.953 -3.106 RESID 46 (M): CA 52.520 52.520 53.825 -1.305 RESID 46 (M): CB 33.450 33.450 34.085 -0.635 RESID 46 (M): H 7.595 7.595 7.773 -0.178 RESID 47 (L): N 121.627 121.627 123.627 -2.000 RESID 47 (L): CA 53.126 53.126 54.229 -1.103 RESID 47 (L): CB 43.070 43.070 43.528 -0.458 RESID 47 (L): H 9.220 9.220 8.933 0.287 RESID 49 (D): N 117.093 117.093 118.418 -1.325 RESID 49 (D): C 173.340 173.340 174.317 -0.977 RESID 49 (D): CA 51.794 51.794 53.273 -1.478 RESID 49 (D): CB 43.006 43.006 44.882 -1.876 RESID 49 (D): H 7.761 7.761 7.596 0.165 RESID 50 (V): N 119.012 119.012 118.687 0.325 RESID 50 (V): C 173.070 173.070 173.696 -0.626 RESID 50 (V): CA 61.842 61.842 59.497 2.345 RESID 50 (V): CB 32.563 32.563 32.865 -0.302 RESID 50 (V): H 8.089 8.089 8.360 -0.271 RESID 51 (D): N 127.064 127.064 126.102 0.962 RESID 51 (D): C 174.565 174.565 175.337 -0.772 RESID 51 (D): CA 52.157 52.157 53.046 -0.889 RESID 51 (D): CB 42.640 42.640 43.292 -0.652 RESID 51 (D): H 8.069 8.069 8.063 0.006 RESID 52 (L): N 121.627 121.627 120.046 1.581 RESID 52 (L): C 174.063 174.063 174.823 -0.760 RESID 52 (L): CA 52.682 52.682 53.436 -0.754 RESID 52 (L): CB 44.351 44.351 47.241 -2.890 RESID 52 (L): H 8.852 8.852 9.117 -0.265 RESID 53 (L): N 123.093 123.093 122.676 0.417 RESID 53 (L): CA 55.991 55.991 53.924 2.067 RESID 53 (L): CB 42.133 42.133 44.339 -2.206 RESID 53 (L): H 9.362 9.362 9.051 0.311 RESID 54 (I): N 123.777 123.777 128.849 -5.072 RESID 54 (I): CA 55.062 55.062 59.138 -4.076 RESID 54 (I): CB 33.070 33.070 39.918 -6.848 RESID 54 (I): H 8.907 8.907 9.321 -0.414 RESID 58 (E): N 114.710 114.710 116.705 -1.995 RESID 58 (E): CA 54.377 54.377 55.655 -1.278 RESID 58 (E): CB 31.422 31.422 32.955 -1.533 RESID 58 (E): H 6.716 6.716 7.478 -0.762 RESID 61 (L): N 115.957 115.957 120.243 -4.286 RESID 61 (L): C 178.512 178.512 178.447 0.065 RESID 61 (L): CA 54.780 54.780 57.549 -2.769 RESID 61 (L): CB 41.119 41.119 41.939 -0.820 RESID 61 (L): H 7.307 7.307 7.717 -0.410 RESID 62 (L): N 120.038 120.038 119.613 0.425 RESID 62 (L): C 177.874 177.874 178.683 -0.809 RESID 62 (L): CA 58.936 58.936 58.602 0.334 RESID 62 (L): CB 40.739 40.739 41.933 -1.194 RESID 62 (L): H 7.327 7.327 8.213 -0.886 RESID 63 (K): N 114.600 114.600 116.190 -1.590 RESID 63 (K): C 175.460 175.460 177.790 -2.330 RESID 63 (K): CA 57.564 57.564 58.966 -1.402 RESID 63 (K): CB 30.725 30.725 32.443 -1.718 RESID 63 (K): H 7.973 7.973 7.738 0.235 RESID 64 (H): N 115.273 115.273 115.238 0.035 RESID 64 (H): CA 56.112 56.112 54.529 1.583 RESID 64 (H): CB 32.436 32.436 30.269 2.167 RESID 64 (H): H 7.544 7.544 7.425 0.119 RESID 65 (V): N 118.682 118.682 118.839 -0.157 RESID 65 (V): CA 66.038 66.038 63.193 2.845 RESID 65 (V): CB 30.027 30.027 32.257 -2.230 RESID 65 (V): H 6.787 6.787 7.267 -0.480 RESID 68 (N): N 112.108 112.108 117.627 -5.519 RESID 68 (N): C 174.884 174.884 174.296 0.588 RESID 68 (N): CA 51.027 51.027 52.396 -1.369 RESID 68 (N): CB 40.232 40.232 39.366 0.866 RESID 68 (N): H 7.009 7.009 8.268 -1.259 RESID 69 (I): N 123.325 123.325 123.088 0.237 RESID 69 (I): C 174.394 174.394 175.493 -1.099 RESID 69 (I): CA 60.107 60.107 61.587 -1.480 RESID 69 (I): CB 38.267 38.267 38.529 -0.262 RESID 69 (I): H 7.150 7.150 8.143 -0.993 RESID 70 (R): N 126.722 126.722 127.939 -1.217 RESID 70 (R): C 174.590 174.590 174.172 0.418 RESID 70 (R): CA 53.247 53.247 54.828 -1.581 RESID 70 (R): CB 32.372 32.372 34.880 -2.508 RESID 70 (R): H 8.902 8.902 9.224 -0.322 RESID 71 (I): N 119.978 119.978 120.846 -0.868 RESID 71 (I): C 175.583 175.583 175.740 -0.157 RESID 71 (I): CA 59.824 59.824 59.822 0.002 RESID 71 (I): CB 37.760 37.760 40.309 -2.549 RESID 71 (I): H 7.491 7.491 8.874 -1.383 RESID 72 (K): N 128.530 128.530 125.275 3.255 RESID 72 (K): C 177.703 177.703 176.267 1.436 RESID 72 (K): CA 57.201 57.201 54.731 2.470 RESID 72 (K): CB 31.485 31.485 30.902 0.583 RESID 72 (K): H 8.523 8.523 8.550 -0.027 RESID 73 (G): N 113.806 113.806 109.952 3.854 RESID 73 (G): C 173.781 173.781 172.846 0.935 RESID 73 (G): CA 45.822 45.822 45.136 0.685 RESID 73 (G): H 8.791 8.791 8.207 0.584 RESID 74 (L): N 120.490 120.490 118.574 1.916 RESID 74 (L): C 175.840 175.840 173.731 2.109 RESID 74 (L): CA 53.691 53.691 54.256 -0.565 RESID 74 (L): CB 44.161 44.161 45.389 -1.228 RESID 74 (L): H 7.393 7.393 7.259 0.134 RESID 75 (S): N 120.038 120.038 115.605 4.433 RESID 75 (S): C 173.205 173.205 173.374 -0.169 RESID 75 (S): CA 57.887 57.887 57.606 0.281 RESID 75 (S): CB 63.049 63.049 65.226 -2.177 RESID 75 (S): H 8.917 8.917 8.185 0.732 RESID 76 (F): N 119.586 119.586 118.006 1.580 RESID 76 (F): C 173.536 173.536 173.467 0.069 RESID 76 (F): CA 55.426 55.426 56.054 -0.628 RESID 76 (F): CB 42.006 42.006 42.065 -0.059 RESID 76 (F): H 8.003 8.003 8.283 -0.280 RESID 77 (S): N 114.943 114.943 115.977 -1.034 RESID 77 (S): C 173.438 173.438 172.277 1.161 RESID 77 (S): CA 56.152 56.152 56.911 -0.759 RESID 77 (S): CB 65.204 65.204 66.227 -1.023 RESID 77 (S): H 8.907 8.907 8.714 0.193 RESID 78 (V): N 124.791 124.791 124.426 0.365 RESID 78 (V): CA 62.044 62.044 60.317 1.727 RESID 78 (V): CB 32.182 32.182 34.976 -2.794 RESID 78 (V): H 8.892 8.892 8.285 0.607 RESID 79 (K): N 129.667 129.667 130.201 -0.534 RESID 79 (K): CA 56.192 56.192 54.713 1.479 RESID 79 (K): CB 32.372 32.372 33.648 -1.276 RESID 79 (K): H 9.049 9.049 8.742 0.307 RESID 82 (G): N 117.263 117.263 113.147 4.116 RESID 82 (G): C 171.710 171.710 174.534 -2.824 RESID 82 (G): CA 43.925 43.925 46.800 -2.875 RESID 82 (G): H 8.044 8.044 8.436 -0.392 RESID 83 (E): N 117.203 117.203 122.265 -5.062 RESID 83 (E): C 178.695 178.695 177.602 1.093 RESID 83 (E): CA 58.977 58.977 57.695 1.282 RESID 83 (E): CB 29.837 29.837 29.960 -0.123 RESID 83 (E): H 8.296 8.296 8.299 -0.003 RESID 84 (R): N 113.818 113.818 118.867 -5.049 RESID 84 (R): C 175.877 175.877 175.352 0.525 RESID 84 (R): CA 53.731 53.731 55.245 -1.514 RESID 84 (R): CB 31.295 31.295 29.100 2.195 RESID 84 (R): H 8.342 8.342 7.978 0.364 RESID 85 (K): N 119.354 119.354 121.637 -2.283 RESID 85 (K): C 174.516 174.516 174.058 0.458 RESID 85 (K): CA 54.740 54.740 55.730 -0.990 RESID 85 (K): CB 34.844 34.844 34.841 0.003 RESID 85 (K): H 6.822 6.822 7.735 -0.913 RESID 86 (C): N 125.928 125.928 124.435 1.493 RESID 86 (C): C 171.600 171.600 173.175 -1.575 RESID 86 (C): CA 55.627 55.627 57.855 -2.228 RESID 86 (C): CB 30.344 30.344 30.711 -0.367 RESID 86 (C): H 9.084 9.084 9.294 -0.210 RESID 87 (V): N 126.612 126.612 125.652 0.960 RESID 87 (V): C 174.431 174.431 174.925 -0.494 RESID 87 (V): CA 61.317 61.317 61.854 -0.537 RESID 87 (V): CB 33.196 33.196 32.220 0.976 RESID 87 (V): H 8.705 8.705 8.925 -0.220 RESID 88 (L): N 127.748 127.748 123.629 4.119 RESID 88 (L): C 175.227 175.227 174.610 0.617 RESID 88 (L): CA 52.520 52.520 53.004 -0.484 RESID 88 (L): CB 44.605 44.605 46.168 -1.563 RESID 88 (L): H 9.417 9.417 8.738 0.679 RESID 89 (F): N 120.981 120.981 119.608 1.373 RESID 89 (F): C 176.906 176.906 176.056 0.850 RESID 89 (F): CA 55.587 55.587 56.195 -0.608 RESID 89 (F): CB 38.901 38.901 41.686 -2.785 RESID 89 (F): H 8.937 8.937 8.703 0.234 RESID 90 (I): N 119.928 119.928 118.339 1.589 RESID 90 (I): C 173.781 173.781 174.952 -1.171 RESID 90 (I): CA 58.654 58.654 59.806 -1.152 RESID 90 (I): CB 40.612 40.612 39.858 0.754 RESID 90 (I): H 9.230 9.230 9.060 0.170 RESID 91 (E): N 124.339 124.339 124.214 0.125 RESID 91 (E): C 175.607 175.607 175.225 0.382 RESID 91 (E): CA 54.619 54.619 54.927 -0.308 RESID 91 (E): CB 29.837 29.837 33.132 -3.295 RESID 91 (E): H 8.175 8.175 8.972 -0.797 RESID 92 (W): N 127.516 127.516 124.761 2.755 RESID 92 (W): C 175.203 175.203 176.309 -1.106 RESID 92 (W): CA 56.233 56.233 55.088 1.145 RESID 92 (W): CB 30.661 30.661 29.482 1.179 RESID 92 (W): H 9.306 9.306 8.910 0.396 RESID 93 (E): N 127.834 127.834 125.737 2.097 RESID 93 (E): C 175.668 175.668 176.035 -0.367 RESID 93 (E): CA 56.878 56.878 57.412 -0.534 RESID 93 (E): CB 26.034 26.034 29.088 -3.054 RESID 93 (E): H 8.796 8.796 8.986 -0.190 RESID 94 (K): N 108.931 108.931 112.297 -3.366 RESID 94 (K): C 175.423 175.423 176.424 -1.001 RESID 94 (K): CA 57.443 57.443 57.611 -0.168 RESID 94 (K): CB 28.633 28.633 31.305 -2.672 RESID 94 (K): H 8.498 8.498 8.597 -0.099 RESID 95 (K): N 121.737 121.737 120.052 1.685 RESID 95 (K): C 174.443 174.443 175.546 -1.103 RESID 95 (K): CA 54.417 54.417 56.991 -2.574 RESID 95 (K): CB 34.464 34.464 34.174 0.290 RESID 95 (K): H 7.761 7.761 7.611 0.150 RESID 96 (T): N 116.067 116.067 115.434 0.633 RESID 96 (T): C 174.296 174.296 173.676 0.620 RESID 96 (T): CA 61.115 61.115 61.059 0.056 RESID 96 (T): CB 69.450 69.450 71.418 -1.968 RESID 96 (T): H 7.761 7.761 8.458 -0.697 RESID 97 (Y): N 124.229 124.229 125.173 -0.944 RESID 97 (Y): C 173.536 173.536 173.880 -0.344 RESID 97 (Y): CA 55.950 55.950 56.677 -0.727 RESID 97 (Y): CB 41.182 41.182 43.226 -2.044 RESID 97 (Y): H 9.018 9.018 9.244 -0.226 RESID 98 (Q): N 123.435 123.435 123.661 -0.226 RESID 98 (Q): C 173.266 173.266 173.605 -0.339 RESID 98 (Q): CA 55.143 55.143 55.236 -0.093 RESID 98 (Q): CB 29.013 29.013 29.728 -0.715 RESID 98 (Q): H 8.781 8.781 8.870 -0.089 RESID 99 (L): N 130.119 130.119 127.768 2.351 RESID 99 (L): C 173.867 173.867 174.131 -0.264 RESID 99 (L): CA 52.520 52.520 53.151 -0.631 RESID 99 (L): CB 44.605 44.605 46.022 -1.417 RESID 99 (L): H 9.104 9.104 8.630 0.474 RESID 100 (D): N 125.182 125.182 127.263 -2.081 RESID 100 (D): C 172.837 172.837 174.363 -1.526 RESID 100 (D): CA 51.754 51.754 54.539 -2.785 RESID 100 (D): CB 39.344 39.344 43.359 -4.015 RESID 100 (D): H 9.089 9.089 8.608 0.481 RESID 101 (L): N 121.174 121.174 127.389 -6.215 RESID 101 (L): C 174.529 174.529 174.641 -0.112 RESID 101 (L): CA 51.915 51.915 53.914 -1.999 RESID 101 (L): CB 43.908 43.908 45.188 -1.280 RESID 101 (L): H 8.458 8.458 9.164 -0.706 RESID 102 (F): N 119.464 119.464 126.506 -7.042 RESID 102 (F): C 176.293 176.293 175.033 1.260 RESID 102 (F): CA 54.054 54.054 55.174 -1.120 RESID 102 (F): CB 41.880 41.880 42.031 -0.151 RESID 102 (F): H 8.281 8.281 9.299 -1.018 RESID 103 (T): N 108.576 108.576 117.793 -9.217 RESID 103 (T): C 174.933 174.933 173.558 1.375 RESID 103 (T): CA 57.726 57.726 60.117 -2.392 RESID 103 (T): CB 71.288 71.288 69.287 2.001 RESID 103 (T): H 7.872 7.872 8.363 -0.491 RESID 104 (A): N 122.885 122.885 128.712 -5.827 RESID 104 (A): C 175.754 175.754 175.004 0.750 RESID 104 (A): CA 50.018 50.018 49.654 0.364 RESID 104 (A): CB 22.485 22.485 22.793 -0.308 RESID 104 (A): H 8.660 8.660 9.177 -0.517 RESID 105 (L): N 120.881 120.881 120.015 0.866 RESID 105 (L): C 179.504 179.504 178.145 1.359 RESID 105 (L): CA 53.247 53.247 53.808 -0.561 RESID 105 (L): CB 41.753 41.753 42.675 -0.922 RESID 105 (L): H 8.226 8.226 8.798 -0.572 RESID 106 (A): N 124.901 124.901 122.603 2.298 RESID 106 (A): C 181.269 181.269 179.215 2.054 RESID 106 (A): CA 56.313 56.313 54.674 1.639 RESID 106 (A): CB 17.224 17.224 18.955 -1.731 RESID 106 (A): H 8.392 8.392 8.404 -0.012 RESID 107 (E): N 116.409 116.409 117.295 -0.886 RESID 107 (E): C 177.764 177.764 176.818 0.946 RESID 107 (E): CA 58.533 58.533 57.943 0.591 RESID 107 (E): CB 27.936 27.936 29.747 -1.811 RESID 107 (E): H 9.664 9.664 8.726 0.938 RESID 108 (E): N 116.189 116.189 118.036 -1.847 RESID 108 (E): CA 55.143 55.143 57.218 -2.075 RESID 108 (E): CB 29.837 29.837 28.990 0.847 RESID 108 (E): H 7.589 7.589 7.346 0.243 RESID 109 (K): N 119.928 119.928 121.557 -1.629 RESID 109 (K): CA 62.851 62.851 60.912 1.939 RESID 109 (K): CB 30.471 30.471 30.735 -0.264 RESID 109 (K): H 7.514 7.514 7.899 -0.385 RESID 111 (Y): N 114.930 114.930 118.971 -4.041 RESID 111 (Y): C 179.504 179.504 177.696 1.808 RESID 111 (Y): CA 59.017 59.017 61.696 -2.679 RESID 111 (Y): CB 35.668 35.668 37.698 -2.030 RESID 111 (Y): H 6.393 6.393 8.498 -2.105 RESID 112 (A): N 124.901 124.901 122.306 2.595 RESID 112 (A): C 179.173 179.173 179.698 -0.525 RESID 112 (A): CA 54.901 54.901 55.539 -0.638 RESID 112 (A): CB 18.112 18.112 17.995 0.117 RESID 112 (A): H 8.554 8.554 8.029 0.525 RESID 113 (I): N 119.464 119.464 119.739 -0.275 RESID 113 (I): C 178.499 178.499 177.809 0.690 RESID 113 (I): CA 66.281 66.281 63.972 2.309 RESID 113 (I): CB 37.316 37.316 37.892 -0.576 RESID 113 (I): H 8.680 8.680 7.677 1.003 RESID 114 (F): N 122.922 122.922 121.456 1.466 RESID 114 (F): C 178.217 178.217 177.614 0.603 RESID 114 (F): CA 61.559 61.559 60.809 0.750 RESID 114 (F): CB 39.471 39.471 38.660 0.811 RESID 114 (F): H 7.721 7.721 8.446 -0.725 RESID 115 (H): N 118.560 118.560 118.542 0.018 RESID 115 (H): C 177.286 177.286 176.658 0.628 RESID 115 (H): CA 59.380 59.380 59.364 0.016 RESID 115 (H): CB 31.865 31.865 30.326 1.540 RESID 115 (H): H 8.155 8.155 8.457 -0.302 RESID 116 (F): N 111.472 111.472 116.649 -5.177 RESID 116 (F): C 179.026 179.026 177.234 1.792 RESID 116 (F): CA 59.461 59.461 60.075 -0.614 RESID 116 (F): CB 37.189 37.189 38.979 -1.790 RESID 116 (F): H 8.564 8.564 8.135 0.429 RESID 117 (T): N 119.012 119.012 111.246 7.766 RESID 117 (T): C 172.935 172.935 175.261 -2.326 RESID 117 (T): CA 67.088 67.088 64.659 2.429 RESID 117 (T): CB 37.126 37.126 69.195 -32.069 RESID 117 (T): H 7.620 7.620 8.071 -0.451 RESID 118 (G): N 107.917 107.917 110.205 -2.288 RESID 118 (G): CA 44.167 44.167 42.282 1.885 RESID 118 (G): H 6.666 6.666 7.483 -0.817 RESID 121 (S): N 113.354 113.354 118.085 -4.731 RESID 121 (S): C 176.061 176.061 175.826 0.235 RESID 121 (S): CA 61.035 61.035 62.372 -1.337 RESID 121 (S): H 8.322 8.322 8.219 0.103 RESID 122 (Y): N 124.681 124.681 122.145 2.536 RESID 122 (Y): C 176.293 176.293 177.195 -0.902 RESID 122 (Y): CA 59.057 59.057 61.138 -2.081 RESID 122 (Y): CB 38.711 38.711 38.334 0.377 RESID 122 (Y): H 6.514 6.514 8.435 -1.921 RESID 123 (L): N 117.997 117.997 119.688 -1.691 RESID 123 (L): C 179.774 179.774 179.017 0.757 RESID 123 (L): CA 56.878 56.878 56.999 -0.121 RESID 123 (L): CB 39.978 39.978 40.911 -0.933 RESID 123 (L): H 7.428 7.428 7.774 -0.346 RESID 124 (I): N 119.012 119.012 120.924 -1.912 RESID 124 (I): C 178.830 178.830 178.038 0.792 RESID 124 (I): CA 65.151 65.151 65.332 -0.181 RESID 124 (I): CB 37.063 37.063 37.252 -0.188 RESID 124 (I): H 8.453 8.453 8.421 0.032 RESID 125 (R): N 121.174 121.174 119.141 2.033 RESID 125 (R): C 179.762 179.762 178.964 0.798 RESID 125 (R): CA 59.057 59.057 58.067 0.990 RESID 125 (R): CB 28.950 28.950 29.314 -0.363 RESID 125 (R): H 7.004 7.004 8.074 -1.070 RESID 126 (I): N 122.299 122.299 120.394 1.905 RESID 126 (I): C 178.352 178.352 177.537 0.815 RESID 126 (I): CA 62.205 62.205 64.681 -2.476 RESID 126 (I): CB 35.415 35.415 37.115 -1.700 RESID 126 (I): H 7.579 7.579 7.982 -0.403 RESID 127 (R): N 119.354 119.354 120.521 -1.167 RESID 127 (R): C 179.786 179.786 178.706 1.080 RESID 127 (R): CA 59.986 59.986 59.693 0.293 RESID 127 (R): CB 29.330 29.330 30.144 -0.814 RESID 127 (R): H 8.715 8.715 8.043 0.672 RESID 128 (A): N 122.873 122.873 120.514 2.359 RESID 128 (A): C 180.325 180.325 179.367 0.958 RESID 128 (A): CA 54.740 54.740 54.581 0.159 RESID 128 (A): CB 17.161 17.161 18.254 -1.093 RESID 128 (A): H 7.978 7.978 8.237 -0.259 RESID 129 (A): N 121.846 121.846 121.844 0.002 RESID 129 (A): C 181.539 181.539 179.804 1.735 RESID 129 (A): CA 54.498 54.498 54.726 -0.228 RESID 129 (A): CB 17.478 17.478 18.575 -1.097 RESID 129 (A): H 7.519 7.519 7.967 -0.448 RESID 130 (L): N 119.134 119.134 118.287 0.847 RESID 130 (L): C 179.909 179.909 178.980 0.929 RESID 130 (L): CA 56.999 56.999 57.038 -0.039 RESID 130 (L): CB 40.422 40.422 41.697 -1.275 RESID 130 (L): H 8.296 8.296 8.587 -0.291 RESID 131 (K): N 122.299 122.299 120.285 2.014 RESID 131 (K): C 180.289 180.289 179.402 0.887 RESID 131 (K): CA 59.017 59.017 59.561 -0.544 RESID 131 (K): CB 31.232 31.232 32.068 -0.836 RESID 131 (K): H 8.281 8.281 7.877 0.404 RESID 132 (K): N 118.743 118.743 117.128 1.615 RESID 132 (K): C 177.482 177.482 178.017 -0.535 RESID 132 (K): CA 58.492 58.492 58.306 0.186 RESID 132 (K): CB 31.232 31.232 32.377 -1.145 RESID 132 (K): H 7.317 7.317 7.601 -0.284 RESID 133 (K): N 117.093 117.093 117.674 -0.581 RESID 133 (K): C 174.614 174.614 175.730 -1.116 RESID 133 (K): CA 54.780 54.780 55.610 -0.830 RESID 133 (K): CB 32.182 32.182 33.152 -0.970 RESID 133 (K): H 7.327 7.327 7.915 -0.588 RESID 134 (N): N 113.012 113.012 115.841 -2.829 RESID 134 (N): C 173.965 173.965 173.451 0.514 RESID 134 (N): CA 54.296 54.296 54.352 -0.056 RESID 134 (N): CB 36.175 36.175 37.200 -1.025 RESID 134 (N): H 7.938 7.938 8.119 -0.181 RESID 135 (Y): N 115.725 115.725 119.256 -3.531 RESID 135 (Y): C 176.342 176.342 174.985 1.357 RESID 135 (Y): CA 55.668 55.668 57.872 -2.204 RESID 135 (Y): CB 41.563 41.563 40.147 1.416 RESID 135 (Y): H 7.741 7.741 8.348 -0.607 RESID 136 (K): N 122.641 122.641 123.965 -1.324 RESID 136 (K): C 173.475 173.475 174.542 -1.067 RESID 136 (K): CA 54.901 54.901 54.547 0.354 RESID 136 (K): CB 34.718 34.718 36.793 -2.075 RESID 136 (K): H 9.296 9.296 8.761 0.535 RESID 137 (L): N 127.284 127.284 123.099 4.185 RESID 137 (L): C 175.423 175.423 176.087 -0.664 RESID 137 (L): CA 53.126 53.126 53.214 -0.088 RESID 137 (L): CB 45.746 45.746 42.260 3.486 RESID 137 (L): H 8.776 8.776 8.515 0.261 RESID 138 (N): N 125.818 125.818 119.094 6.724 RESID 138 (N): C 174.933 174.933 175.609 -0.676 RESID 138 (N): CA 52.117 52.117 52.432 -0.315 RESID 138 (N): CB 37.506 37.506 42.301 -4.795 RESID 138 (N): H 8.811 8.811 8.196 0.615 RESID 139 (Q): N 116.861 116.861 119.077 -2.216 RESID 139 (Q): CA 56.838 56.838 58.471 -1.633 RESID 139 (Q): CB 25.717 25.717 28.525 -2.808 RESID 139 (Q): H 9.220 9.220 8.870 0.350 RESID 140 (Y): N 120.600 120.600 120.496 0.104 RESID 140 (Y): CA 56.757 56.757 57.771 -1.014 RESID 140 (Y): CB 37.570 37.570 38.346 -0.776 RESID 140 (Y): H 8.549 8.549 8.470 0.079 RESID 141 (G): N 105.986 105.986 108.555 -2.569 RESID 141 (G): CA 43.844 43.844 44.427 -0.583 RESID 141 (G): H 7.186 7.186 7.754 -0.568 RESID 142 (L): N 120.038 120.038 116.992 3.046 RESID 142 (L): C 173.340 173.340 175.945 -2.605 RESID 142 (L): CA 52.520 52.520 53.389 -0.869 RESID 142 (L): CB 44.351 44.351 43.322 1.028 RESID 142 (L): H 7.539 7.539 8.404 -0.865 RESID 143 (F): N 124.229 124.229 119.747 4.482 RESID 143 (F): C 173.977 173.977 175.220 -1.243 RESID 143 (F): CA 52.641 52.641 55.055 -2.414 RESID 143 (F): CB 44.668 44.668 40.553 4.115 RESID 143 (F): H 9.084 9.084 9.022 0.062 RESID 144 (K): N 127.858 127.858 122.694 5.164 RESID 144 (K): C 175.092 175.092 176.758 -1.666 RESID 144 (K): CA 58.856 58.856 54.510 4.346 RESID 144 (K): CB 38.584 38.584 34.821 3.763 RESID 144 (K): H 9.281 9.281 8.911 0.370 RESID 145 (N): N 128.188 128.188 126.277 1.911 RESID 145 (N): C 175.779 175.779 174.673 1.106 RESID 145 (N): CA 57.726 57.726 54.475 3.251 RESID 145 (N): CB 34.654 34.654 37.784 -3.130 RESID 145 (N): H 9.205 9.205 9.235 -0.030 RESID 146 (Q): N 129.655 129.655 112.012 17.643 RESID 146 (Q): C 175.399 175.399 174.559 0.840 RESID 146 (Q): CA 58.815 58.815 57.074 1.741 RESID 146 (Q): CB 32.626 32.626 28.213 4.413 RESID 146 (Q): H 8.983 8.983 8.772 0.211 RESID 147 (T): N 117.936 117.936 115.962 1.974 RESID 147 (T): C 173.254 173.254 173.223 0.031 RESID 147 (T): CA 61.721 61.721 61.975 -0.254 RESID 147 (T): CB 70.274 70.274 69.716 0.559 RESID 147 (T): H 8.029 8.029 7.763 0.266 RESID 148 (L): N 130.681 130.681 131.193 -0.512 RESID 148 (L): CA 55.466 55.466 55.260 0.206 RESID 148 (L): CB 41.689 41.689 42.833 -1.144 RESID 148 (L): H 8.635 8.635 8.893 -0.258 RESID 149 (V): N 130.803 130.803 128.422 2.381 RESID 149 (V): CA 59.178 59.178 58.424 0.754 RESID 149 (V): CB 31.675 31.675 34.940 -3.265 RESID 149 (V): H 8.968 8.968 9.320 -0.352 RESID 151 (L): N 124.290 124.290 121.459 2.831 RESID 151 (L): CA 54.013 54.013 56.549 -2.536 RESID 151 (L): CB 44.098 44.098 41.208 2.890 RESID 151 (L): H 7.872 7.872 8.436 -0.564 RESID 153 (I): N 114.943 114.943 113.467 1.476 RESID 153 (I): C 175.877 175.877 175.108 0.769 RESID 153 (I): CA 58.694 58.694 58.828 -0.134 RESID 153 (I): CB 41.689 41.689 40.007 1.683 RESID 153 (I): H 7.125 7.125 7.639 -0.514 RESID 154 (T): N 111.766 111.766 114.172 -2.406 RESID 154 (T): C 174.945 174.945 174.556 0.389 RESID 154 (T): CA 62.124 62.124 63.412 -1.288 RESID 154 (T): CB 70.718 70.718 69.523 1.195 RESID 154 (T): H 9.286 9.286 8.316 0.970 RESID 155 (T): N 111.766 111.766 111.227 0.539 RESID 155 (T): CA 58.936 58.936 58.945 -0.009 RESID 155 (T): CB 72.683 72.683 70.640 2.043 RESID 155 (T): H 7.645 7.645 7.379 0.266 RESID 157 (K): N 119.464 119.464 119.195 0.269 RESID 157 (K): C 178.781 178.781 178.505 0.276 RESID 157 (K): CA 60.026 60.026 60.179 -0.153 RESID 157 (K): CB 31.422 31.422 31.459 -0.037 RESID 157 (K): H 8.175 8.175 8.433 -0.258 RESID 158 (E): N 118.340 118.340 117.475 0.865 RESID 158 (E): C 178.867 178.867 178.883 -0.016 RESID 158 (E): CA 58.492 58.492 58.938 -0.446 RESID 158 (E): CB 29.330 29.330 28.926 0.404 RESID 158 (E): H 7.519 7.519 8.359 -0.840 RESID 159 (L): N 120.710 120.710 121.904 -1.194 RESID 159 (L): C 176.526 176.526 178.291 -1.765 RESID 159 (L): CA 58.170 58.170 58.095 0.075 RESID 159 (L): CB 39.915 39.915 41.614 -1.699 RESID 159 (L): H 7.524 7.524 7.877 -0.353 RESID 160 (I): N 118.217 118.217 118.574 -0.357 RESID 160 (I): C 177.213 177.213 177.870 -0.657 RESID 160 (I): CA 65.030 65.030 65.506 -0.476 RESID 160 (I): CB 37.506 37.506 37.213 0.293 RESID 160 (I): H 7.741 7.741 7.924 -0.183 RESID 161 (K): N 118.450 118.450 119.690 -1.240 RESID 161 (K): C 180.999 180.999 179.903 1.096 RESID 161 (K): CA 58.815 58.815 59.304 -0.489 RESID 161 (K): CB 30.978 30.978 32.209 -1.231 RESID 161 (K): H 7.382 7.382 7.905 -0.523 RESID 162 (E): N 121.846 121.846 120.745 1.101 RESID 162 (E): C 178.818 178.818 177.896 0.922 RESID 162 (E): CA 58.049 58.049 58.440 -0.391 RESID 162 (E): CB 27.936 27.936 29.379 -1.443 RESID 162 (E): H 8.210 8.210 7.805 0.405 RESID 163 (L): N 116.751 116.751 115.791 0.960 RESID 163 (L): C 176.784 176.784 177.519 -0.735 RESID 163 (L): CA 55.022 55.022 55.397 -0.375 RESID 163 (L): CB 41.309 41.309 41.876 -0.567 RESID 163 (L): H 7.796 7.796 7.460 0.336 RESID 164 (G): N 104.849 104.849 105.358 -0.509 RESID 164 (G): C 174.492 174.492 174.175 0.317 RESID 164 (G): CA 44.732 44.732 45.383 -0.651 RESID 164 (G): H 7.589 7.589 7.470 0.119 RESID 165 (F): N 118.902 118.902 119.166 -0.264 RESID 165 (F): CA 55.668 55.668 56.520 -0.852 RESID 165 (F): CB 40.485 40.485 42.088 -1.603 RESID 165 (F): H 7.251 7.251 7.595 -0.344 RESID 166 (T): N 117.093 117.093 115.176 1.917 RESID 166 (T): CA 62.245 62.245 60.408 1.837 RESID 166 (T): CB 69.323 69.323 69.395 -0.072 RESID 166 (T): H 8.407 8.407 8.257 0.150 RESID 168 (R): N 127.431 127.431 120.365 7.066 RESID 168 (R): CA 52.238 52.238 54.525 -2.287 RESID 168 (R): CB 31.992 31.992 33.057 -1.065 RESID 168 (R): H 7.160 7.160 8.343 -1.183 RESID 171 (K): N 113.574 113.574 114.622 -1.048 RESID 171 (K): C 176.416 176.416 177.245 -0.829 RESID 171 (K): CA 57.605 57.605 57.802 -0.197 RESID 171 (K): CB 31.929 31.929 30.726 1.203 RESID 171 (K): H 8.210 8.210 8.273 -0.063 RESID 172 (K): N 117.313 117.313 117.699 -0.386 RESID 172 (K): C 175.717 175.717 176.159 -0.442 RESID 172 (K): CA 54.175 54.175 56.031 -1.856 RESID 172 (K): CB 31.612 31.612 33.126 -1.514 RESID 172 (K): H 7.761 7.761 7.588 0.173 RESID 173 (R): N 122.056 122.056 118.944 3.112 RESID 173 (R): C 172.850 172.850 175.103 -2.253 RESID 173 (R): CA 56.878 56.878 56.101 0.777 RESID 173 (R): CB 28.506 28.506 28.241 0.265 RESID 173 (R): H 6.885 6.885 7.423 -0.538 N HA C CA CB H RESID 3 (T): -0.231 ----- 0.564 0.080 0.219 0.360 RESID 4 (L): -0.574 ----- 0.143 -0.728 -2.531 -0.148 RESID 5 (I): -1.604 ----- 0.882 -1.270 -0.463 -0.512 RESID 6 (Q): 2.265 ----- 0.251 -0.813 0.580 -0.400 RESID 7 (G): 0.762 ----- -1.583 -0.284 ----- 0.542 RESID 8 (K): -1.486 ----- 0.701 0.792 -0.501 0.880 RESID 9 (K): 1.184 ----- 0.631 0.288 -0.954 -0.441 RESID 10 (I): 1.060 ----- -0.355 -1.431 -1.832 -0.555 RESID 11 (V): 0.191 ----- -0.475 0.511 -0.973 -0.502 RESID 12 (N): -0.957 ----- -0.771 -0.191 -0.896 -0.747 RESID 13 (H): -0.279 ----- 0.137 0.001 0.543 -0.598 RESID 14 (L): -3.004 ----- 0.854 -1.545 -0.477 -0.283 RESID 15 (R): 1.107 ----- -1.834 1.099 -1.429 -0.338 RESID 16 (S): -5.592 ----- 1.045 -2.827 0.043 -0.463 RESID 17 (R): 0.933 ----- 0.693 1.235 1.394 -0.445 RESID 18 (L): -3.366 ----- 2.196 0.349 -3.722 0.971 RESID 19 (A): -0.278 ----- -0.976 -0.785 0.642 -0.322 RESID 20 (F): -4.487 ----- -1.345 0.813 -0.886 -0.249 RESID 21 (E): -0.350 ----- -0.321 -0.022 -0.618 -1.299 RESID 22 (Y): -0.315 ----- 0.167 -0.963 -0.996 -0.400 RESID 23 (N): 2.241 ----- 0.258 -0.619 -1.193 -0.153 RESID 24 (G): 1.072 ----- -0.156 -0.005 ----- 0.347 RESID 25 (Q): -0.135 ----- -1.195 -1.447 0.546 -0.319 RESID 26 (L): -0.197 ----- -0.326 -0.600 -1.450 -0.197 RESID 27 (I): 3.451 ----- 0.821 -0.467 -2.142 -0.045 RESID 28 (K): -1.343 ----- 1.095 1.889 -1.247 -0.150 RESID 29 (I): 4.105 ----- 1.496 -0.267 -2.301 -0.683 RESID 30 (L): 6.816 ----- 0.719 1.212 -4.567 0.580 RESID 31 (S): 1.475 ----- 1.772 0.583 -1.137 -0.240 RESID 32 (K): -3.515 ----- -0.670 -0.464 -2.247 -0.125 RESID 33 (N): 2.788 ----- -1.370 -1.925 -2.783 0.116 RESID 34 (I): 0.472 ----- 1.224 0.443 -2.647 -0.347 RESID 35 (V): 3.792 ----- 0.857 -0.208 -0.935 0.708 RESID 36 (A): 1.339 ----- 0.916 0.793 -0.872 0.193 RESID 37 (V): -5.545 ----- -1.067 0.306 -1.962 -0.182 RESID 38 (G): -0.007 ----- -2.195 0.023 ----- -0.526 RESID 39 (S): 1.393 ----- -0.967 -0.011 -0.910 0.895 RESID 40 (L): 1.097 ----- 2.533 0.393 -0.295 0.960 RESID 41 (R): 4.767 ----- -0.297 0.462 -1.594 -0.420 RESID 42 (R): -1.614 ----- -2.889 0.271 -1.769 -0.530 RESID 43 (E): -3.609 ----- 0.639 -0.992 -1.752 -0.585 RESID 44 (E): -0.926 ----- -1.956 -0.392 -1.742 -1.231 RESID 45 (K): -0.170 ----- 2.641 2.348 -1.914 -0.095 RESID 46 (M): -3.106 ----- ----- -1.305 -0.635 -0.178 RESID 47 (L): -2.000 ----- ----- -1.103 -0.458 0.287 RESID 49 (D): -1.325 ----- -0.977 -1.478 -1.876 0.165 RESID 50 (V): 0.325 ----- -0.626 2.345 -0.302 -0.271 RESID 51 (D): 0.962 ----- -0.772 -0.889 -0.652 0.006 RESID 52 (L): 1.581 ----- -0.760 -0.754 -2.890 -0.265 RESID 53 (L): 0.417 ----- ----- 2.067 -2.206 0.311 RESID 54 (I): -5.072 ----- ----- -4.076 -6.848 -0.414 RESID 58 (E): -1.995 ----- ----- -1.278 -1.533 -0.762 RESID 61 (L): -4.286 ----- 0.065 -2.769 -0.820 -0.410 RESID 62 (L): 0.425 ----- -0.809 0.334 -1.194 -0.886 RESID 63 (K): -1.590 ----- -2.330 -1.402 -1.718 0.235 RESID 64 (H): 0.035 ----- ----- 1.583 2.167 0.119 RESID 65 (V): -0.157 ----- ----- 2.845 -2.230 -0.480 RESID 68 (N): -5.519 ----- 0.588 -1.369 0.866 -1.259 RESID 69 (I): 0.237 ----- -1.099 -1.480 -0.262 -0.993 RESID 70 (R): -1.217 ----- 0.418 -1.581 -2.508 -0.322 RESID 71 (I): -0.868 ----- -0.157 0.002 -2.549 -1.383 RESID 72 (K): 3.255 ----- 1.436 2.470 0.583 -0.027 RESID 73 (G): 3.854 ----- 0.935 0.685 ----- 0.584 RESID 74 (L): 1.916 ----- 2.109 -0.565 -1.228 0.134 RESID 75 (S): 4.433 ----- -0.169 0.281 -2.177 0.732 RESID 76 (F): 1.580 ----- 0.069 -0.628 -0.059 -0.280 RESID 77 (S): -1.034 ----- 1.161 -0.759 -1.023 0.193 RESID 78 (V): 0.365 ----- ----- 1.727 -2.794 0.607 RESID 79 (K): -0.534 ----- ----- 1.479 -1.276 0.307 RESID 82 (G): 4.116 ----- -2.824 -2.875 ----- -0.392 RESID 83 (E): -5.062 ----- 1.093 1.282 -0.123 -0.003 RESID 84 (R): -5.049 ----- 0.525 -1.514 2.195 0.364 RESID 85 (K): -2.283 ----- 0.458 -0.990 0.003 -0.913 RESID 86 (C): 1.493 ----- -1.575 -2.228 -0.367 -0.210 RESID 87 (V): 0.960 ----- -0.494 -0.537 0.976 -0.220 RESID 88 (L): 4.119 ----- 0.617 -0.484 -1.563 0.679 RESID 89 (F): 1.373 ----- 0.850 -0.608 -2.785 0.234 RESID 90 (I): 1.589 ----- -1.171 -1.152 0.754 0.170 RESID 91 (E): 0.125 ----- 0.382 -0.308 -3.295 -0.797 RESID 92 (W): 2.755 ----- -1.106 1.145 1.179 0.396 RESID 93 (E): 2.097 ----- -0.367 -0.534 -3.054 -0.190 RESID 94 (K): -3.366 ----- -1.001 -0.168 -2.672 -0.099 RESID 95 (K): 1.685 ----- -1.103 -2.574 0.290 0.150 RESID 96 (T): 0.633 ----- 0.620 0.056 -1.968 -0.697 RESID 97 (Y): -0.944 ----- -0.344 -0.727 -2.044 -0.226 RESID 98 (Q): -0.226 ----- -0.339 -0.093 -0.715 -0.089 RESID 99 (L): 2.351 ----- -0.264 -0.631 -1.417 0.474 RESID 100 (D): -2.081 ----- -1.526 -2.785 -4.015 0.481 RESID 101 (L): -6.215 ----- -0.112 -1.999 -1.280 -0.706 RESID 102 (F): -7.042 ----- 1.260 -1.120 -0.151 -1.018 RESID 103 (T): -9.217 ----- 1.375 -2.392 2.001 -0.491 RESID 104 (A): -5.827 ----- 0.750 0.364 -0.308 -0.517 RESID 105 (L): 0.866 ----- 1.359 -0.561 -0.922 -0.572 RESID 106 (A): 2.298 ----- 2.054 1.639 -1.731 -0.012 RESID 107 (E): -0.886 ----- 0.946 0.591 -1.811 0.938 RESID 108 (E): -1.847 ----- ----- -2.075 0.847 0.243 RESID 109 (K): -1.629 ----- ----- 1.939 -0.264 -0.385 RESID 111 (Y): -4.041 ----- 1.808 -2.679 -2.030 -2.105 RESID 112 (A): 2.595 ----- -0.525 -0.638 0.117 0.525 RESID 113 (I): -0.275 ----- 0.690 2.309 -0.576 1.003 RESID 114 (F): 1.466 ----- 0.603 0.750 0.811 -0.725 RESID 115 (H): 0.018 ----- 0.628 0.016 1.540 -0.302 RESID 116 (F): -5.177 ----- 1.792 -0.614 -1.790 0.429 RESID 117 (T): 7.766 ----- -2.326 2.429 -32.069 -0.451 RESID 118 (G): -2.288 ----- ----- 1.885 ----- -0.817 RESID 121 (S): -4.731 ----- 0.235 -1.337 ----- 0.103 RESID 122 (Y): 2.536 ----- -0.902 -2.081 0.377 -1.921 RESID 123 (L): -1.691 ----- 0.757 -0.121 -0.933 -0.346 RESID 124 (I): -1.912 ----- 0.792 -0.181 -0.188 0.032 RESID 125 (R): 2.033 ----- 0.798 0.990 -0.363 -1.070 RESID 126 (I): 1.905 ----- 0.815 -2.476 -1.700 -0.403 RESID 127 (R): -1.167 ----- 1.080 0.293 -0.814 0.672 RESID 128 (A): 2.359 ----- 0.958 0.159 -1.093 -0.259 RESID 129 (A): 0.002 ----- 1.735 -0.228 -1.097 -0.448 RESID 130 (L): 0.847 ----- 0.929 -0.039 -1.275 -0.291 RESID 131 (K): 2.014 ----- 0.887 -0.544 -0.836 0.404 RESID 132 (K): 1.615 ----- -0.535 0.186 -1.145 -0.284 RESID 133 (K): -0.581 ----- -1.116 -0.830 -0.970 -0.588 RESID 134 (N): -2.829 ----- 0.514 -0.056 -1.025 -0.181 RESID 135 (Y): -3.531 ----- 1.357 -2.204 1.416 -0.607 RESID 136 (K): -1.324 ----- -1.067 0.354 -2.075 0.535 RESID 137 (L): 4.185 ----- -0.664 -0.088 3.486 0.261 RESID 138 (N): 6.724 ----- -0.676 -0.315 -4.795 0.615 RESID 139 (Q): -2.216 ----- ----- -1.633 -2.808 0.350 RESID 140 (Y): 0.104 ----- ----- -1.014 -0.776 0.079 RESID 141 (G): -2.569 ----- ----- -0.583 ----- -0.568 RESID 142 (L): 3.046 ----- -2.605 -0.869 1.028 -0.865 RESID 143 (F): 4.482 ----- -1.243 -2.414 4.115 0.062 RESID 144 (K): 5.164 ----- -1.666 4.346 3.763 0.370 RESID 145 (N): 1.911 ----- 1.106 3.251 -3.130 -0.030 RESID 146 (Q): 17.643 ----- 0.840 1.741 4.413 0.211 RESID 147 (T): 1.974 ----- 0.031 -0.254 0.559 0.266 RESID 148 (L): -0.512 ----- ----- 0.206 -1.144 -0.258 RESID 149 (V): 2.381 ----- ----- 0.754 -3.265 -0.352 RESID 151 (L): 2.831 ----- ----- -2.536 2.890 -0.564 RESID 153 (I): 1.476 ----- 0.769 -0.134 1.683 -0.514 RESID 154 (T): -2.406 ----- 0.389 -1.288 1.195 0.970 RESID 155 (T): 0.539 ----- ----- -0.009 2.043 0.266 RESID 157 (K): 0.269 ----- 0.276 -0.153 -0.037 -0.258 RESID 158 (E): 0.865 ----- -0.016 -0.446 0.404 -0.840 RESID 159 (L): -1.194 ----- -1.765 0.075 -1.699 -0.353 RESID 160 (I): -0.357 ----- -0.657 -0.476 0.293 -0.183 RESID 161 (K): -1.240 ----- 1.096 -0.489 -1.231 -0.523 RESID 162 (E): 1.101 ----- 0.922 -0.391 -1.443 0.405 RESID 163 (L): 0.960 ----- -0.735 -0.375 -0.567 0.336 RESID 164 (G): -0.509 ----- 0.317 -0.651 ----- 0.119 RESID 165 (F): -0.264 ----- ----- -0.852 -1.603 -0.344 RESID 166 (T): 1.917 ----- ----- 1.837 -0.072 0.150 RESID 168 (R): 7.066 ----- ----- -2.287 -1.065 -1.183 RESID 171 (K): -1.048 ----- -0.829 -0.197 1.203 -0.063 RESID 172 (K): -0.386 ----- -0.442 -1.856 -1.514 0.173 RESID 173 (R): 3.112 ----- -2.253 0.777 0.265 -0.538 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 153 Average Difference: -0.116 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 131 Average Difference: -0.025 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 153 Average Difference: 0.263 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 3.254 ppm Count: 144 Average Difference: 1.039 +/- 3.094 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 153 Average Difference: 0.159 +/- 0.553 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 122.536 0.276 RESID 2 (L): C 175.742 175.742 176.326 -0.584 RESID 2 (L): CA 54.134 54.134 53.918 0.216 RESID 2 (L): CB 42.842 42.842 45.182 -2.340 RESID 2 (L): H 8.756 8.756 7.765 0.991 RESID 3 (T): N 113.000 113.000 113.447 -0.447 RESID 3 (T): C 175.938 175.938 175.422 0.516 RESID 3 (T): CA 60.550 60.550 59.879 0.671 RESID 3 (T): CB 70.781 70.781 70.843 -0.062 RESID 3 (T): H 8.428 8.428 8.032 0.396 RESID 4 (L): N 122.531 122.531 123.162 -0.631 RESID 4 (L): C 178.463 178.463 178.525 -0.062 RESID 4 (L): CA 58.129 58.129 58.546 -0.417 RESID 4 (L): CB 39.534 39.534 42.047 -2.513 RESID 4 (L): H 7.731 7.731 8.243 -0.512 RESID 5 (I): N 115.505 115.505 117.666 -2.161 RESID 5 (I): C 178.573 178.573 177.964 0.609 RESID 5 (I): CA 63.738 63.738 64.386 -0.648 RESID 5 (I): CB 36.872 36.872 37.331 -0.459 RESID 5 (I): H 7.645 7.645 7.926 -0.281 RESID 6 (Q): N 121.626 121.626 119.465 2.161 RESID 6 (Q): C 179.014 179.014 178.495 0.519 RESID 6 (Q): CA 58.331 58.331 59.167 -0.836 RESID 6 (Q): CB 28.189 28.189 27.644 0.545 RESID 6 (Q): H 7.645 7.645 8.089 -0.444 RESID 7 (G): N 107.684 107.684 106.707 0.977 RESID 7 (G): C 174.749 174.749 175.977 -1.228 RESID 7 (G): CA 46.790 46.790 46.829 -0.039 RESID 7 (G): H 8.660 8.660 8.152 0.508 RESID 8 (K): N 120.942 120.942 122.362 -1.420 RESID 8 (K): C 179.455 179.455 178.462 0.993 RESID 8 (K): CA 59.905 59.905 59.129 0.776 RESID 8 (K): CB 31.422 31.422 32.226 -0.804 RESID 8 (K): H 8.518 8.518 7.600 0.918 RESID 9 (K): N 120.710 120.710 119.407 1.303 RESID 9 (K): C 179.823 179.823 179.334 0.489 RESID 9 (K): CA 59.622 59.622 59.305 0.317 RESID 9 (K): CB 31.295 31.295 32.344 -1.049 RESID 9 (K): H 7.731 7.731 8.288 -0.557 RESID 10 (I): N 121.345 121.345 120.959 0.386 RESID 10 (I): C 177.789 177.789 177.881 -0.092 RESID 10 (I): CA 64.465 64.465 65.957 -1.492 RESID 10 (I): CB 36.365 36.365 38.179 -1.815 RESID 10 (I): H 7.711 7.711 8.467 -0.756 RESID 11 (V): N 120.258 120.258 120.299 -0.041 RESID 11 (V): C 177.372 177.372 178.013 -0.641 RESID 11 (V): CA 67.451 67.451 67.169 0.282 RESID 11 (V): CB 30.534 30.534 31.202 -0.668 RESID 11 (V): H 7.918 7.918 8.280 -0.362 RESID 12 (N): N 116.971 116.971 118.174 -1.203 RESID 12 (N): C 177.445 177.445 178.114 -0.669 RESID 12 (N): CA 56.112 56.112 56.234 -0.122 RESID 12 (N): CB 37.633 37.633 38.452 -0.819 RESID 12 (N): H 7.993 7.993 8.699 -0.706 RESID 13 (H): N 120.258 120.258 119.641 0.617 RESID 13 (H): C 177.862 177.862 177.778 0.084 RESID 13 (H): CA 59.098 59.098 59.521 -0.423 RESID 13 (H): CB 31.232 31.232 30.558 0.674 RESID 13 (H): H 7.741 7.741 8.384 -0.643 RESID 14 (L): N 116.641 116.641 119.767 -3.126 RESID 14 (L): C 179.186 179.186 178.308 0.878 RESID 14 (L): CA 56.757 56.757 58.334 -1.577 RESID 14 (L): CB 41.119 41.119 41.522 -0.403 RESID 14 (L): H 8.221 8.221 8.498 -0.277 RESID 15 (R): N 115.957 115.957 114.510 1.447 RESID 15 (R): C 176.330 176.330 178.201 -1.871 RESID 15 (R): CA 59.703 59.703 58.552 1.151 RESID 15 (R): CB 29.077 29.077 30.410 -1.333 RESID 15 (R): H 7.968 7.968 8.382 -0.414 RESID 16 (S): N 109.395 109.395 115.975 -6.580 RESID 16 (S): C 176.024 176.024 175.044 0.980 RESID 16 (S): CA 57.282 57.282 60.360 -3.078 RESID 16 (S): CB 63.683 63.683 63.601 0.082 RESID 16 (S): H 6.963 6.963 7.417 -0.454 RESID 17 (R): N 122.775 122.775 121.822 0.953 RESID 17 (R): C 174.590 174.590 174.063 0.527 RESID 17 (R): CA 56.273 56.273 54.942 1.331 RESID 17 (R): CB 31.802 31.802 30.451 1.351 RESID 17 (R): H 7.781 7.781 8.311 -0.530 RESID 18 (L): N 122.421 122.421 125.792 -3.371 RESID 18 (L): C 176.281 176.281 174.090 2.191 RESID 18 (L): CA 54.780 54.780 54.344 0.436 RESID 18 (L): CB 43.211 43.211 46.918 -3.707 RESID 18 (L): H 8.650 8.650 7.762 0.888 RESID 19 (A): N 126.441 126.441 126.666 -0.225 RESID 19 (A): C 173.904 173.904 174.817 -0.913 RESID 19 (A): CA 50.866 50.866 51.693 -0.827 RESID 19 (A): CB 22.865 22.865 22.244 0.621 RESID 19 (A): H 8.609 8.609 8.920 -0.311 RESID 20 (F): N 114.600 114.600 119.460 -4.860 RESID 20 (F): C 172.592 172.592 173.934 -1.342 RESID 20 (F): CA 55.789 55.789 54.974 0.815 RESID 20 (F): CB 41.689 41.689 42.541 -0.852 RESID 20 (F): H 8.801 8.801 9.167 -0.366 RESID 21 (E): N 122.873 122.873 124.237 -1.364 RESID 21 (E): C 174.872 174.872 175.290 -0.418 RESID 21 (E): CA 55.062 55.062 55.010 0.052 RESID 21 (E): CB 30.725 30.725 30.896 -0.171 RESID 21 (E): H 7.847 7.847 9.301 -1.454 RESID 22 (Y): N 126.270 126.270 126.939 -0.669 RESID 22 (Y): C 174.872 174.872 174.762 0.110 RESID 22 (Y): CA 55.748 55.748 56.828 -1.080 RESID 22 (Y): CB 40.105 40.105 41.136 -1.031 RESID 22 (Y): H 8.806 8.806 9.190 -0.384 RESID 23 (N): N 128.420 128.420 126.556 1.864 RESID 23 (N): C 175.435 175.435 175.163 0.272 RESID 23 (N): CA 53.005 53.005 53.613 -0.608 RESID 23 (N): CB 36.365 36.365 37.454 -1.089 RESID 23 (N): H 8.943 8.943 9.176 -0.233 RESID 24 (G): N 104.067 104.067 102.847 1.220 RESID 24 (G): C 173.707 173.707 173.723 -0.016 RESID 24 (G): CA 44.934 44.934 44.942 -0.008 RESID 24 (G): H 8.534 8.534 8.227 0.307 RESID 25 (Q): N 120.038 120.038 119.718 0.320 RESID 25 (Q): C 173.744 173.744 174.932 -1.188 RESID 25 (Q): CA 53.327 53.327 54.292 -0.965 RESID 25 (Q): CB 30.661 30.661 30.330 0.331 RESID 25 (Q): H 7.595 7.595 7.876 -0.281 RESID 26 (L): N 124.681 124.681 124.755 -0.074 RESID 26 (L): C 175.987 175.987 176.256 -0.269 RESID 26 (L): CA 54.013 54.013 54.577 -0.564 RESID 26 (L): CB 40.865 40.865 42.262 -1.397 RESID 26 (L): H 8.382 8.382 8.581 -0.199 RESID 27 (I): N 130.779 130.779 127.188 3.591 RESID 27 (I): C 175.215 175.215 174.467 0.748 RESID 27 (I): CA 59.259 59.259 59.767 -0.507 RESID 27 (I): CB 35.732 35.732 38.008 -2.276 RESID 27 (I): H 8.882 8.882 8.884 -0.002 RESID 28 (K): N 126.160 126.160 127.635 -1.475 RESID 28 (K): C 176.771 176.771 175.671 1.100 RESID 28 (K): CA 56.838 56.838 54.882 1.956 RESID 28 (K): CB 31.739 31.739 33.144 -1.405 RESID 28 (K): H 8.165 8.165 8.365 -0.200 RESID 29 (I): N 126.380 126.380 122.089 4.291 RESID 29 (I): C 175.877 175.877 174.310 1.567 RESID 29 (I): CA 60.308 60.308 60.524 -0.216 RESID 29 (I): CB 37.063 37.063 39.582 -2.519 RESID 29 (I): H 8.019 8.019 8.644 -0.625 RESID 30 (L): N 129.215 129.215 122.246 6.969 RESID 30 (L): C 178.867 178.867 178.145 0.722 RESID 30 (L): CA 54.619 54.619 53.289 1.330 RESID 30 (L): CB 40.865 40.865 45.630 -4.765 RESID 30 (L): H 8.917 8.917 8.303 0.614 RESID 31 (S): N 117.997 117.997 116.216 1.781 RESID 31 (S): C 177.396 177.396 175.708 1.688 RESID 31 (S): CA 61.236 61.236 61.026 0.210 RESID 31 (S): CB 62.035 62.035 63.231 -1.196 RESID 31 (S): H 8.594 8.594 8.873 -0.279 RESID 32 (K): N 116.189 116.189 118.938 -2.749 RESID 32 (K): C 176.244 176.244 177.302 -1.058 RESID 32 (K): CA 57.403 57.403 57.955 -0.552 RESID 32 (K): CB 30.281 30.281 32.380 -2.099 RESID 32 (K): H 8.029 8.029 8.384 -0.355 RESID 33 (N): N 119.061 119.061 115.160 3.901 RESID 33 (N): C 172.384 172.384 174.260 -1.876 RESID 33 (N): CA 52.157 52.157 53.860 -1.703 RESID 33 (N): CB 38.267 38.267 40.906 -2.639 RESID 33 (N): H 7.902 7.902 7.828 0.074 RESID 34 (I): N 120.038 120.038 119.328 0.710 RESID 34 (I): C 175.607 175.607 174.313 1.294 RESID 34 (I): CA 60.550 60.550 60.252 0.298 RESID 34 (I): CB 38.964 38.964 41.692 -2.728 RESID 34 (I): H 7.443 7.443 7.773 -0.330 RESID 35 (V): N 129.435 129.435 125.570 3.865 RESID 35 (V): C 175.386 175.386 174.510 0.876 RESID 35 (V): CA 60.026 60.026 60.252 -0.226 RESID 35 (V): CB 34.781 34.781 35.956 -1.175 RESID 35 (V): H 9.533 9.533 8.988 0.545 RESID 36 (A): N 130.571 130.571 128.879 1.692 RESID 36 (A): C 177.347 177.347 176.257 1.090 RESID 36 (A): CA 52.399 52.399 51.544 0.855 RESID 36 (A): CB 17.858 17.858 18.977 -1.119 RESID 36 (A): H 8.665 8.665 8.490 0.175 RESID 37 (V): N 115.395 115.395 119.577 -4.182 RESID 37 (V): C 174.455 174.455 176.109 -1.654 RESID 37 (V): CA 59.380 59.380 59.300 0.080 RESID 37 (V): CB 32.943 32.943 33.951 -1.008 RESID 37 (V): H 8.079 8.079 8.378 -0.299 RESID 38 (G): N 107.672 107.672 107.762 -0.090 RESID 38 (G): C 173.364 173.364 175.769 -2.405 RESID 38 (G): CA 46.185 46.185 46.544 -0.359 RESID 38 (G): H 7.579 7.579 8.043 -0.464 RESID 39 (S): N 121.052 121.052 119.581 1.471 RESID 39 (S): C 175.570 175.570 176.627 -1.057 RESID 39 (S): CA 61.801 61.801 61.836 -0.035 RESID 39 (S): CB 62.478 62.478 63.168 -0.690 RESID 39 (S): H 8.953 8.953 8.070 0.883 RESID 40 (L): N 121.553 121.553 122.146 -0.593 RESID 40 (L): C 180.203 180.203 177.917 2.286 RESID 40 (L): CA 58.129 58.129 58.253 -0.124 RESID 40 (L): CB 41.753 41.753 42.012 -0.259 RESID 40 (L): H 8.195 8.195 7.217 0.978 RESID 41 (R): N 121.956 121.956 116.968 4.988 RESID 41 (R): C 177.323 177.323 177.886 -0.563 RESID 41 (R): CA 58.331 58.331 57.997 0.334 RESID 41 (R): CB 28.443 28.443 30.302 -1.859 RESID 41 (R): H 6.873 6.873 7.927 -1.054 RESID 42 (R): N 114.600 114.600 116.930 -2.330 RESID 42 (R): C 172.911 172.911 175.788 -2.877 RESID 42 (R): CA 57.242 57.242 57.242 -0.000 RESID 42 (R): CB 29.140 29.140 31.023 -1.883 RESID 42 (R): H 7.438 7.438 8.076 -0.638 RESID 43 (E): N 113.354 113.354 114.392 -1.038 RESID 43 (E): C 175.999 175.999 175.339 0.660 RESID 43 (E): CA 56.556 56.556 56.991 -0.435 RESID 43 (E): CB 25.337 25.337 27.261 -1.923 RESID 43 (E): H 7.564 7.564 8.043 -0.479 RESID 44 (E): N 119.696 119.696 120.408 -0.712 RESID 44 (E): C 175.423 175.423 176.010 -0.587 RESID 44 (E): CA 56.838 56.838 53.706 3.132 RESID 44 (E): CB 28.696 28.696 28.435 0.261 RESID 44 (E): H 7.261 7.261 7.595 -0.334 RESID 45 (K): N 117.435 117.435 121.392 -3.957 RESID 45 (K): C 177.715 177.715 176.619 1.096 RESID 45 (K): CA 59.219 59.219 58.762 0.457 RESID 45 (K): CB 32.119 32.119 32.548 -0.430 RESID 45 (K): H 7.938 7.938 7.749 0.189 RESID 46 (M): N 115.847 115.847 117.121 -1.274 RESID 46 (M): CA 52.520 52.520 54.242 -1.722 RESID 46 (M): CB 33.450 33.450 31.844 1.606 RESID 46 (M): H 7.595 7.595 7.748 -0.153 RESID 47 (L): N 121.627 121.627 124.916 -3.289 RESID 47 (L): CA 53.126 53.126 54.780 -1.654 RESID 47 (L): CB 43.070 43.070 42.808 0.262 RESID 47 (L): H 9.220 9.220 8.699 0.521 RESID 49 (D): N 117.093 117.093 116.666 0.427 RESID 49 (D): C 173.340 173.340 174.447 -1.107 RESID 49 (D): CA 51.794 51.794 53.142 -1.348 RESID 49 (D): CB 43.006 43.006 44.034 -1.028 RESID 49 (D): H 7.761 7.761 7.503 0.258 RESID 50 (V): N 119.012 119.012 115.066 3.946 RESID 50 (V): C 173.070 173.070 174.063 -0.993 RESID 50 (V): CA 61.842 61.842 60.323 1.519 RESID 50 (V): CB 32.563 32.563 33.312 -0.749 RESID 50 (V): H 8.089 8.089 8.424 -0.335 RESID 51 (D): N 127.064 127.064 125.527 1.537 RESID 51 (D): C 174.565 174.565 175.460 -0.895 RESID 51 (D): CA 52.157 52.157 52.600 -0.443 RESID 51 (D): CB 42.640 42.640 42.868 -0.228 RESID 51 (D): H 8.069 8.069 8.050 0.019 RESID 52 (L): N 121.627 121.627 120.176 1.451 RESID 52 (L): C 174.063 174.063 174.753 -0.690 RESID 52 (L): CA 52.682 52.682 53.489 -0.807 RESID 52 (L): CB 44.351 44.351 47.230 -2.879 RESID 52 (L): H 8.852 8.852 9.034 -0.182 RESID 53 (L): N 123.093 123.093 123.340 -0.247 RESID 53 (L): CA 55.991 55.991 54.169 1.822 RESID 53 (L): CB 42.133 42.133 44.824 -2.691 RESID 53 (L): H 9.362 9.362 9.150 0.212 RESID 54 (I): N 123.777 123.777 129.286 -5.509 RESID 54 (I): CA 55.062 55.062 59.175 -4.114 RESID 54 (I): CB 33.070 33.070 40.377 -7.308 RESID 54 (I): H 8.907 8.907 9.336 -0.429 RESID 58 (E): N 114.710 114.710 117.560 -2.850 RESID 58 (E): CA 54.377 54.377 55.019 -0.642 RESID 58 (E): CB 31.422 31.422 32.405 -0.983 RESID 58 (E): H 6.716 6.716 7.376 -0.660 RESID 61 (L): N 115.957 115.957 119.940 -3.983 RESID 61 (L): C 178.512 178.512 178.320 0.192 RESID 61 (L): CA 54.780 54.780 57.240 -2.460 RESID 61 (L): CB 41.119 41.119 41.560 -0.441 RESID 61 (L): H 7.307 7.307 7.671 -0.364 RESID 62 (L): N 120.038 120.038 119.265 0.773 RESID 62 (L): C 177.874 177.874 178.754 -0.880 RESID 62 (L): CA 58.936 58.936 58.648 0.288 RESID 62 (L): CB 40.739 40.739 41.988 -1.249 RESID 62 (L): H 7.327 7.327 8.251 -0.924 RESID 63 (K): N 114.600 114.600 115.860 -1.260 RESID 63 (K): C 175.460 175.460 177.696 -2.236 RESID 63 (K): CA 57.564 57.564 58.888 -1.323 RESID 63 (K): CB 30.725 30.725 32.484 -1.759 RESID 63 (K): H 7.973 7.973 7.775 0.198 RESID 64 (H): N 115.273 115.273 115.781 -0.508 RESID 64 (H): CA 56.112 56.112 55.601 0.511 RESID 64 (H): CB 32.436 32.436 30.006 2.429 RESID 64 (H): H 7.544 7.544 7.634 -0.090 RESID 65 (V): N 118.682 118.682 118.310 0.372 RESID 65 (V): CA 66.038 66.038 62.904 3.134 RESID 65 (V): CB 30.027 30.027 32.164 -2.138 RESID 65 (V): H 6.787 6.787 7.139 -0.352 RESID 68 (N): N 112.108 112.108 117.859 -5.751 RESID 68 (N): C 174.884 174.884 173.942 0.942 RESID 68 (N): CA 51.027 51.027 52.401 -1.374 RESID 68 (N): CB 40.232 40.232 39.479 0.753 RESID 68 (N): H 7.009 7.009 8.350 -1.341 RESID 69 (I): N 123.325 123.325 123.199 0.126 RESID 69 (I): C 174.394 174.394 175.558 -1.164 RESID 69 (I): CA 60.107 60.107 61.720 -1.613 RESID 69 (I): CB 38.267 38.267 38.526 -0.259 RESID 69 (I): H 7.150 7.150 8.236 -1.086 RESID 70 (R): N 126.722 126.722 128.510 -1.788 RESID 70 (R): C 174.590 174.590 174.084 0.506 RESID 70 (R): CA 53.247 53.247 54.627 -1.380 RESID 70 (R): CB 32.372 32.372 34.841 -2.469 RESID 70 (R): H 8.902 8.902 9.305 -0.403 RESID 71 (I): N 119.978 119.978 121.130 -1.152 RESID 71 (I): C 175.583 175.583 175.530 0.053 RESID 71 (I): CA 59.824 59.824 59.919 -0.095 RESID 71 (I): CB 37.760 37.760 40.435 -2.675 RESID 71 (I): H 7.491 7.491 8.827 -1.336 RESID 72 (K): N 128.530 128.530 125.782 2.748 RESID 72 (K): C 177.703 177.703 176.275 1.428 RESID 72 (K): CA 57.201 57.201 54.804 2.397 RESID 72 (K): CB 31.485 31.485 31.268 0.217 RESID 72 (K): H 8.523 8.523 8.729 -0.206 RESID 73 (G): N 113.806 113.806 110.137 3.669 RESID 73 (G): C 173.781 173.781 172.773 1.008 RESID 73 (G): CA 45.822 45.822 45.157 0.665 RESID 73 (G): H 8.791 8.791 8.318 0.473 RESID 74 (L): N 120.490 120.490 118.178 2.312 RESID 74 (L): C 175.840 175.840 173.519 2.321 RESID 74 (L): CA 53.691 53.691 54.409 -0.718 RESID 74 (L): CB 44.161 44.161 45.312 -1.151 RESID 74 (L): H 7.393 7.393 7.251 0.142 RESID 75 (S): N 120.038 120.038 115.512 4.526 RESID 75 (S): C 173.205 173.205 173.196 0.009 RESID 75 (S): CA 57.887 57.887 57.768 0.119 RESID 75 (S): CB 63.049 63.049 65.248 -2.199 RESID 75 (S): H 8.917 8.917 8.186 0.731 RESID 76 (F): N 119.586 119.586 117.578 2.008 RESID 76 (F): C 173.536 173.536 173.740 -0.204 RESID 76 (F): CA 55.426 55.426 56.371 -0.945 RESID 76 (F): CB 42.006 42.006 42.260 -0.254 RESID 76 (F): H 8.003 8.003 8.454 -0.451 RESID 77 (S): N 114.943 114.943 115.938 -0.995 RESID 77 (S): C 173.438 173.438 172.411 1.027 RESID 77 (S): CA 56.152 56.152 56.707 -0.555 RESID 77 (S): CB 65.204 65.204 65.900 -0.696 RESID 77 (S): H 8.907 8.907 8.817 0.090 RESID 78 (V): N 124.791 124.791 124.280 0.511 RESID 78 (V): CA 62.044 62.044 60.429 1.615 RESID 78 (V): CB 32.182 32.182 35.266 -3.084 RESID 78 (V): H 8.892 8.892 8.215 0.677 RESID 79 (K): N 129.667 129.667 129.981 -0.314 RESID 79 (K): CA 56.192 56.192 54.613 1.579 RESID 79 (K): CB 32.372 32.372 34.432 -2.060 RESID 79 (K): H 9.049 9.049 8.780 0.269 RESID 82 (G): N 117.263 117.263 114.062 3.201 RESID 82 (G): C 171.710 171.710 174.458 -2.748 RESID 82 (G): CA 43.925 43.925 46.086 -2.161 RESID 82 (G): H 8.044 8.044 8.459 -0.415 RESID 83 (E): N 117.203 117.203 122.501 -5.298 RESID 83 (E): C 178.695 178.695 177.393 1.302 RESID 83 (E): CA 58.977 58.977 57.652 1.325 RESID 83 (E): CB 29.837 29.837 30.611 -0.774 RESID 83 (E): H 8.296 8.296 8.613 -0.317 RESID 84 (R): N 113.818 113.818 119.142 -5.324 RESID 84 (R): C 175.877 175.877 175.426 0.451 RESID 84 (R): CA 53.731 53.731 54.857 -1.126 RESID 84 (R): CB 31.295 31.295 29.464 1.831 RESID 84 (R): H 8.342 8.342 7.990 0.352 RESID 85 (K): N 119.354 119.354 121.008 -1.654 RESID 85 (K): C 174.516 174.516 174.796 -0.280 RESID 85 (K): CA 54.740 54.740 55.500 -0.760 RESID 85 (K): CB 34.844 34.844 34.608 0.236 RESID 85 (K): H 6.822 6.822 7.643 -0.821 RESID 86 (C): N 125.928 125.928 125.107 0.821 RESID 86 (C): C 171.600 171.600 173.322 -1.722 RESID 86 (C): CA 55.627 55.627 58.015 -2.388 RESID 86 (C): CB 30.344 30.344 30.509 -0.165 RESID 86 (C): H 9.084 9.084 9.363 -0.279 RESID 87 (V): N 126.612 126.612 126.097 0.515 RESID 87 (V): C 174.431 174.431 174.536 -0.105 RESID 87 (V): CA 61.317 61.317 61.849 -0.532 RESID 87 (V): CB 33.196 33.196 32.358 0.838 RESID 87 (V): H 8.705 8.705 9.040 -0.335 RESID 88 (L): N 127.748 127.748 123.530 4.218 RESID 88 (L): C 175.227 175.227 174.598 0.629 RESID 88 (L): CA 52.520 52.520 52.836 -0.316 RESID 88 (L): CB 44.605 44.605 46.259 -1.654 RESID 88 (L): H 9.417 9.417 8.571 0.846 RESID 89 (F): N 120.981 120.981 119.264 1.717 RESID 89 (F): C 176.906 176.906 175.859 1.047 RESID 89 (F): CA 55.587 55.587 56.047 -0.460 RESID 89 (F): CB 38.901 38.901 42.422 -3.521 RESID 89 (F): H 8.937 8.937 8.757 0.180 RESID 90 (I): N 119.928 119.928 118.992 0.936 RESID 90 (I): C 173.781 173.781 174.955 -1.174 RESID 90 (I): CA 58.654 58.654 59.366 -0.712 RESID 90 (I): CB 40.612 40.612 38.636 1.976 RESID 90 (I): H 9.230 9.230 8.989 0.241 RESID 91 (E): N 124.339 124.339 125.554 -1.215 RESID 91 (E): C 175.607 175.607 175.404 0.203 RESID 91 (E): CA 54.619 54.619 54.725 -0.106 RESID 91 (E): CB 29.837 29.837 32.539 -2.702 RESID 91 (E): H 8.175 8.175 9.000 -0.825 RESID 92 (W): N 127.516 127.516 124.477 3.039 RESID 92 (W): C 175.203 175.203 176.232 -1.029 RESID 92 (W): CA 56.233 56.233 54.537 1.696 RESID 92 (W): CB 30.661 30.661 29.757 0.904 RESID 92 (W): H 9.306 9.306 8.779 0.527 RESID 93 (E): N 127.834 127.834 125.883 1.951 RESID 93 (E): C 175.668 175.668 176.017 -0.349 RESID 93 (E): CA 56.878 56.878 57.522 -0.644 RESID 93 (E): CB 26.034 26.034 29.109 -3.075 RESID 93 (E): H 8.796 8.796 8.993 -0.197 RESID 94 (K): N 108.931 108.931 112.829 -3.898 RESID 94 (K): C 175.423 175.423 175.851 -0.428 RESID 94 (K): CA 57.443 57.443 57.679 -0.236 RESID 94 (K): CB 28.633 28.633 31.453 -2.820 RESID 94 (K): H 8.498 8.498 8.570 -0.072 RESID 95 (K): N 121.737 121.737 120.645 1.092 RESID 95 (K): C 174.443 174.443 174.893 -0.450 RESID 95 (K): CA 54.417 54.417 56.360 -1.943 RESID 95 (K): CB 34.464 34.464 34.121 0.343 RESID 95 (K): H 7.761 7.761 7.603 0.158 RESID 96 (T): N 116.067 116.067 116.208 -0.141 RESID 96 (T): C 174.296 174.296 173.731 0.565 RESID 96 (T): CA 61.115 61.115 61.135 -0.020 RESID 96 (T): CB 69.450 69.450 71.580 -2.130 RESID 96 (T): H 7.761 7.761 8.158 -0.397 RESID 97 (Y): N 124.229 124.229 123.734 0.495 RESID 97 (Y): C 173.536 173.536 174.284 -0.748 RESID 97 (Y): CA 55.950 55.950 56.025 -0.075 RESID 97 (Y): CB 41.182 41.182 42.283 -1.101 RESID 97 (Y): H 9.018 9.018 9.129 -0.111 RESID 98 (Q): N 123.435 123.435 122.889 0.546 RESID 98 (Q): C 173.266 173.266 173.759 -0.493 RESID 98 (Q): CA 55.143 55.143 55.484 -0.341 RESID 98 (Q): CB 29.013 29.013 30.208 -1.195 RESID 98 (Q): H 8.781 8.781 9.180 -0.399 RESID 99 (L): N 130.119 130.119 130.351 -0.232 RESID 99 (L): C 173.867 173.867 174.307 -0.440 RESID 99 (L): CA 52.520 52.520 53.364 -0.844 RESID 99 (L): CB 44.605 44.605 45.611 -1.006 RESID 99 (L): H 9.104 9.104 8.733 0.371 RESID 100 (D): N 125.182 125.182 127.518 -2.336 RESID 100 (D): C 172.837 172.837 174.721 -1.884 RESID 100 (D): CA 51.754 51.754 55.219 -3.465 RESID 100 (D): CB 39.344 39.344 42.744 -3.400 RESID 100 (D): H 9.089 9.089 8.707 0.382 RESID 101 (L): N 121.174 121.174 126.193 -5.019 RESID 101 (L): C 174.529 174.529 174.832 -0.303 RESID 101 (L): CA 51.915 51.915 53.838 -1.923 RESID 101 (L): CB 43.908 43.908 45.842 -1.934 RESID 101 (L): H 8.458 8.458 9.211 -0.753 RESID 102 (F): N 119.464 119.464 124.038 -4.574 RESID 102 (F): C 176.293 176.293 174.598 1.695 RESID 102 (F): CA 54.054 54.054 55.624 -1.570 RESID 102 (F): CB 41.880 41.880 43.187 -1.307 RESID 102 (F): H 8.281 8.281 9.162 -0.881 RESID 103 (T): N 108.576 108.576 118.040 -9.464 RESID 103 (T): C 174.933 174.933 173.486 1.447 RESID 103 (T): CA 57.726 57.726 60.063 -2.337 RESID 103 (T): CB 71.288 71.288 69.451 1.837 RESID 103 (T): H 7.872 7.872 8.257 -0.385 RESID 104 (A): N 122.885 122.885 128.745 -5.860 RESID 104 (A): C 175.754 175.754 174.881 0.873 RESID 104 (A): CA 50.018 50.018 49.771 0.247 RESID 104 (A): CB 22.485 22.485 22.743 -0.258 RESID 104 (A): H 8.660 8.660 9.208 -0.548 RESID 105 (L): N 120.881 120.881 120.513 0.368 RESID 105 (L): C 179.504 179.504 178.217 1.287 RESID 105 (L): CA 53.247 53.247 53.546 -0.299 RESID 105 (L): CB 41.753 41.753 42.215 -0.462 RESID 105 (L): H 8.226 8.226 8.192 0.034 RESID 106 (A): N 124.901 124.901 123.364 1.537 RESID 106 (A): C 181.269 181.269 179.373 1.896 RESID 106 (A): CA 56.313 56.313 54.491 1.822 RESID 106 (A): CB 17.224 17.224 19.205 -1.981 RESID 106 (A): H 8.392 8.392 8.446 -0.054 RESID 107 (E): N 116.409 116.409 117.827 -1.418 RESID 107 (E): C 177.764 177.764 177.241 0.523 RESID 107 (E): CA 58.533 58.533 58.752 -0.219 RESID 107 (E): CB 27.936 27.936 29.841 -1.905 RESID 107 (E): H 9.664 9.664 8.530 1.134 RESID 108 (E): N 116.189 116.189 116.188 0.001 RESID 108 (E): CA 55.143 55.143 57.191 -2.048 RESID 108 (E): CB 29.837 29.837 28.947 0.890 RESID 108 (E): H 7.589 7.589 8.468 -0.879 RESID 109 (K): N 119.928 119.928 121.617 -1.689 RESID 109 (K): CA 62.851 62.851 61.288 1.563 RESID 109 (K): CB 30.471 30.471 30.541 -0.070 RESID 109 (K): H 7.514 7.514 7.585 -0.071 RESID 111 (Y): N 114.930 114.930 119.255 -4.325 RESID 111 (Y): C 179.504 179.504 177.774 1.730 RESID 111 (Y): CA 59.017 59.017 61.360 -2.343 RESID 111 (Y): CB 35.668 35.668 37.602 -1.934 RESID 111 (Y): H 6.393 6.393 8.496 -2.103 RESID 112 (A): N 124.901 124.901 121.836 3.065 RESID 112 (A): C 179.173 179.173 179.463 -0.290 RESID 112 (A): CA 54.901 54.901 55.517 -0.616 RESID 112 (A): CB 18.112 18.112 18.366 -0.254 RESID 112 (A): H 8.554 8.554 8.374 0.180 RESID 113 (I): N 119.464 119.464 119.935 -0.471 RESID 113 (I): C 178.499 178.499 177.644 0.855 RESID 113 (I): CA 66.281 66.281 63.994 2.287 RESID 113 (I): CB 37.316 37.316 37.852 -0.536 RESID 113 (I): H 8.680 8.680 7.602 1.078 RESID 114 (F): N 122.922 122.922 121.843 1.079 RESID 114 (F): C 178.217 178.217 178.000 0.217 RESID 114 (F): CA 61.559 61.559 60.197 1.362 RESID 114 (F): CB 39.471 39.471 38.534 0.937 RESID 114 (F): H 7.721 7.721 8.739 -1.018 RESID 115 (H): N 118.560 118.560 118.673 -0.113 RESID 115 (H): C 177.286 177.286 176.851 0.435 RESID 115 (H): CA 59.380 59.380 59.478 -0.098 RESID 115 (H): CB 31.865 31.865 30.323 1.542 RESID 115 (H): H 8.155 8.155 8.441 -0.286 RESID 116 (F): N 111.472 111.472 117.747 -6.275 RESID 116 (F): C 179.026 179.026 177.855 1.171 RESID 116 (F): CA 59.461 59.461 59.671 -0.210 RESID 116 (F): CB 37.189 37.189 38.704 -1.515 RESID 116 (F): H 8.564 8.564 8.077 0.487 RESID 117 (T): N 119.012 119.012 113.560 5.452 RESID 117 (T): C 172.935 172.935 175.063 -2.128 RESID 117 (T): CA 67.088 67.088 65.259 1.829 RESID 117 (T): CB 37.126 37.126 68.694 -31.568 RESID 117 (T): H 7.620 7.620 8.658 -1.038 RESID 118 (G): N 107.917 107.917 109.584 -1.667 RESID 118 (G): CA 44.167 44.167 42.114 2.053 RESID 118 (G): H 6.666 6.666 7.605 -0.939 RESID 121 (S): N 113.354 113.354 118.252 -4.898 RESID 121 (S): C 176.061 176.061 175.927 0.134 RESID 121 (S): CA 61.035 61.035 61.445 -0.410 RESID 121 (S): H 8.322 8.322 8.192 0.130 RESID 122 (Y): N 124.681 124.681 120.974 3.707 RESID 122 (Y): C 176.293 176.293 177.179 -0.886 RESID 122 (Y): CA 59.057 59.057 61.327 -2.270 RESID 122 (Y): CB 38.711 38.711 37.986 0.725 RESID 122 (Y): H 6.514 6.514 8.180 -1.666 RESID 123 (L): N 117.997 117.997 119.582 -1.585 RESID 123 (L): C 179.774 179.774 178.953 0.821 RESID 123 (L): CA 56.878 56.878 56.617 0.261 RESID 123 (L): CB 39.978 39.978 40.866 -0.888 RESID 123 (L): H 7.428 7.428 7.177 0.251 RESID 124 (I): N 119.012 119.012 120.866 -1.854 RESID 124 (I): C 178.830 178.830 178.049 0.781 RESID 124 (I): CA 65.151 65.151 65.256 -0.105 RESID 124 (I): CB 37.063 37.063 37.205 -0.142 RESID 124 (I): H 8.453 8.453 8.437 0.016 RESID 125 (R): N 121.174 121.174 119.164 2.010 RESID 125 (R): C 179.762 179.762 178.882 0.880 RESID 125 (R): CA 59.057 59.057 58.128 0.929 RESID 125 (R): CB 28.950 28.950 29.277 -0.327 RESID 125 (R): H 7.004 7.004 7.995 -0.991 RESID 126 (I): N 122.299 122.299 120.625 1.674 RESID 126 (I): C 178.352 178.352 177.869 0.483 RESID 126 (I): CA 62.205 62.205 64.722 -2.517 RESID 126 (I): CB 35.415 35.415 36.937 -1.522 RESID 126 (I): H 7.579 7.579 7.934 -0.355 RESID 127 (R): N 119.354 119.354 119.437 -0.083 RESID 127 (R): C 179.786 179.786 178.979 0.807 RESID 127 (R): CA 59.986 59.986 59.770 0.216 RESID 127 (R): CB 29.330 29.330 30.080 -0.750 RESID 127 (R): H 8.715 8.715 8.059 0.656 RESID 128 (A): N 122.873 122.873 121.099 1.774 RESID 128 (A): C 180.325 180.325 179.346 0.979 RESID 128 (A): CA 54.740 54.740 54.595 0.145 RESID 128 (A): CB 17.161 17.161 18.250 -1.089 RESID 128 (A): H 7.978 7.978 8.099 -0.121 RESID 129 (A): N 121.846 121.846 121.782 0.064 RESID 129 (A): C 181.539 181.539 179.850 1.689 RESID 129 (A): CA 54.498 54.498 54.777 -0.279 RESID 129 (A): CB 17.478 17.478 18.662 -1.184 RESID 129 (A): H 7.519 7.519 8.111 -0.592 RESID 130 (L): N 119.134 119.134 118.162 0.972 RESID 130 (L): C 179.909 179.909 179.012 0.897 RESID 130 (L): CA 56.999 56.999 57.005 -0.006 RESID 130 (L): CB 40.422 40.422 41.748 -1.326 RESID 130 (L): H 8.296 8.296 8.655 -0.359 RESID 131 (K): N 122.299 122.299 120.260 2.039 RESID 131 (K): C 180.289 180.289 179.488 0.801 RESID 131 (K): CA 59.017 59.017 59.654 -0.637 RESID 131 (K): CB 31.232 31.232 32.111 -0.879 RESID 131 (K): H 8.281 8.281 7.825 0.456 RESID 132 (K): N 118.743 118.743 118.586 0.157 RESID 132 (K): C 177.482 177.482 177.800 -0.318 RESID 132 (K): CA 58.492 58.492 58.481 0.011 RESID 132 (K): CB 31.232 31.232 32.232 -1.000 RESID 132 (K): H 7.317 7.317 7.620 -0.303 RESID 133 (K): N 117.093 117.093 117.080 0.013 RESID 133 (K): C 174.614 174.614 175.933 -1.319 RESID 133 (K): CA 54.780 54.780 55.713 -0.933 RESID 133 (K): CB 32.182 32.182 32.767 -0.585 RESID 133 (K): H 7.327 7.327 7.647 -0.320 RESID 134 (N): N 113.012 113.012 114.989 -1.977 RESID 134 (N): C 173.965 173.965 173.728 0.237 RESID 134 (N): CA 54.296 54.296 54.114 0.182 RESID 134 (N): CB 36.175 36.175 38.005 -1.830 RESID 134 (N): H 7.938 7.938 7.882 0.056 RESID 135 (Y): N 115.725 115.725 119.422 -3.697 RESID 135 (Y): C 176.342 176.342 174.906 1.436 RESID 135 (Y): CA 55.668 55.668 56.525 -0.857 RESID 135 (Y): CB 41.563 41.563 40.197 1.366 RESID 135 (Y): H 7.741 7.741 8.279 -0.538 RESID 136 (K): N 122.641 122.641 124.865 -2.224 RESID 136 (K): C 173.475 173.475 174.384 -0.909 RESID 136 (K): CA 54.901 54.901 54.573 0.328 RESID 136 (K): CB 34.718 34.718 36.786 -2.068 RESID 136 (K): H 9.296 9.296 8.858 0.438 RESID 137 (L): N 127.284 127.284 123.747 3.537 RESID 137 (L): C 175.423 175.423 176.296 -0.873 RESID 137 (L): CA 53.126 53.126 53.336 -0.210 RESID 137 (L): CB 45.746 45.746 41.980 3.766 RESID 137 (L): H 8.776 8.776 8.564 0.212 RESID 138 (N): N 125.818 125.818 120.007 5.811 RESID 138 (N): C 174.933 174.933 175.345 -0.412 RESID 138 (N): CA 52.117 52.117 52.823 -0.706 RESID 138 (N): CB 37.506 37.506 42.120 -4.614 RESID 138 (N): H 8.811 8.811 8.300 0.511 RESID 139 (Q): N 116.861 116.861 119.334 -2.473 RESID 139 (Q): CA 56.838 56.838 58.949 -2.111 RESID 139 (Q): CB 25.717 25.717 29.079 -3.362 RESID 139 (Q): H 9.220 9.220 8.895 0.325 RESID 140 (Y): N 120.600 120.600 120.177 0.423 RESID 140 (Y): CA 56.757 56.757 57.885 -1.128 RESID 140 (Y): CB 37.570 37.570 37.750 -0.180 RESID 140 (Y): H 8.549 8.549 8.447 0.102 RESID 141 (G): N 105.986 105.986 108.096 -2.110 RESID 141 (G): CA 43.844 43.844 44.508 -0.664 RESID 141 (G): H 7.186 7.186 7.766 -0.580 RESID 142 (L): N 120.038 120.038 117.090 2.948 RESID 142 (L): C 173.340 173.340 176.422 -3.082 RESID 142 (L): CA 52.520 52.520 53.502 -0.982 RESID 142 (L): CB 44.351 44.351 42.891 1.460 RESID 142 (L): H 7.539 7.539 8.304 -0.765 RESID 143 (F): N 124.229 124.229 121.509 2.720 RESID 143 (F): C 173.977 173.977 175.469 -1.492 RESID 143 (F): CA 52.641 52.641 55.136 -2.495 RESID 143 (F): CB 44.668 44.668 39.745 4.923 RESID 143 (F): H 9.084 9.084 9.087 -0.003 RESID 144 (K): N 127.858 127.858 123.446 4.412 RESID 144 (K): C 175.092 175.092 176.934 -1.842 RESID 144 (K): CA 58.856 58.856 54.321 4.535 RESID 144 (K): CB 38.584 38.584 34.390 4.194 RESID 144 (K): H 9.281 9.281 8.944 0.337 RESID 145 (N): N 128.188 128.188 126.885 1.303 RESID 145 (N): C 175.779 175.779 174.502 1.277 RESID 145 (N): CA 57.726 57.726 54.482 3.244 RESID 145 (N): CB 34.654 34.654 37.986 -3.332 RESID 145 (N): H 9.205 9.205 8.815 0.390 RESID 146 (Q): N 129.655 129.655 110.077 19.578 RESID 146 (Q): C 175.399 175.399 174.943 0.456 RESID 146 (Q): CA 58.815 58.815 57.147 1.668 RESID 146 (Q): CB 32.626 32.626 27.873 4.753 RESID 146 (Q): H 8.983 8.983 8.686 0.297 RESID 147 (T): N 117.936 117.936 116.370 1.566 RESID 147 (T): C 173.254 173.254 173.488 -0.234 RESID 147 (T): CA 61.721 61.721 62.118 -0.397 RESID 147 (T): CB 70.274 70.274 69.820 0.454 RESID 147 (T): H 8.029 8.029 7.865 0.164 RESID 148 (L): N 130.681 130.681 130.755 -0.074 RESID 148 (L): CA 55.466 55.466 55.448 0.018 RESID 148 (L): CB 41.689 41.689 42.926 -1.238 RESID 148 (L): H 8.635 8.635 8.864 -0.229 RESID 149 (V): N 130.803 130.803 128.515 2.288 RESID 149 (V): CA 59.178 59.178 58.113 1.065 RESID 149 (V): CB 31.675 31.675 35.727 -4.052 RESID 149 (V): H 8.968 8.968 9.325 -0.357 RESID 151 (L): N 124.290 124.290 117.815 6.475 RESID 151 (L): CA 54.013 54.013 53.605 0.408 RESID 151 (L): CB 44.098 44.098 39.104 4.994 RESID 151 (L): H 7.872 7.872 8.333 -0.461 RESID 153 (I): N 114.943 114.943 119.707 -4.764 RESID 153 (I): C 175.877 175.877 175.100 0.777 RESID 153 (I): CA 58.694 58.694 58.679 0.015 RESID 153 (I): CB 41.689 41.689 40.818 0.871 RESID 153 (I): H 7.125 7.125 7.526 -0.401 RESID 154 (T): N 111.766 111.766 109.955 1.811 RESID 154 (T): C 174.945 174.945 174.284 0.661 RESID 154 (T): CA 62.124 62.124 62.996 -0.872 RESID 154 (T): CB 70.718 70.718 70.123 0.595 RESID 154 (T): H 9.286 9.286 8.240 1.046 RESID 155 (T): N 111.766 111.766 114.443 -2.677 RESID 155 (T): CA 58.936 58.936 59.545 -0.609 RESID 155 (T): CB 72.683 72.683 72.375 0.308 RESID 155 (T): H 7.645 7.645 7.559 0.086 RESID 157 (K): N 119.464 119.464 118.929 0.535 RESID 157 (K): C 178.781 178.781 178.628 0.153 RESID 157 (K): CA 60.026 60.026 59.744 0.282 RESID 157 (K): CB 31.422 31.422 32.058 -0.636 RESID 157 (K): H 8.175 8.175 8.292 -0.117 RESID 158 (E): N 118.340 118.340 118.586 -0.246 RESID 158 (E): C 178.867 178.867 179.183 -0.316 RESID 158 (E): CA 58.492 58.492 58.908 -0.416 RESID 158 (E): CB 29.330 29.330 28.522 0.808 RESID 158 (E): H 7.519 7.519 8.130 -0.611 RESID 159 (L): N 120.710 120.710 121.515 -0.805 RESID 159 (L): C 176.526 176.526 178.526 -2.000 RESID 159 (L): CA 58.170 58.170 58.071 0.099 RESID 159 (L): CB 39.915 39.915 41.751 -1.835 RESID 159 (L): H 7.524 7.524 7.978 -0.454 RESID 160 (I): N 118.217 118.217 118.430 -0.213 RESID 160 (I): C 177.213 177.213 177.992 -0.779 RESID 160 (I): CA 65.030 65.030 65.563 -0.533 RESID 160 (I): CB 37.506 37.506 37.251 0.256 RESID 160 (I): H 7.741 7.741 7.871 -0.130 RESID 161 (K): N 118.450 118.450 119.870 -1.420 RESID 161 (K): C 180.999 180.999 179.888 1.111 RESID 161 (K): CA 58.815 58.815 59.479 -0.664 RESID 161 (K): CB 30.978 30.978 32.177 -1.199 RESID 161 (K): H 7.382 7.382 7.998 -0.616 RESID 162 (E): N 121.846 121.846 121.044 0.802 RESID 162 (E): C 178.818 178.818 178.614 0.204 RESID 162 (E): CA 58.049 58.049 58.751 -0.702 RESID 162 (E): CB 27.936 27.936 29.348 -1.412 RESID 162 (E): H 8.210 8.210 7.872 0.338 RESID 163 (L): N 116.751 116.751 115.299 1.452 RESID 163 (L): C 176.784 176.784 177.569 -0.785 RESID 163 (L): CA 55.022 55.022 55.447 -0.425 RESID 163 (L): CB 41.309 41.309 41.778 -0.469 RESID 163 (L): H 7.796 7.796 7.582 0.214 RESID 164 (G): N 104.849 104.849 105.552 -0.703 RESID 164 (G): C 174.492 174.492 174.263 0.229 RESID 164 (G): CA 44.732 44.732 45.463 -0.731 RESID 164 (G): H 7.589 7.589 7.637 -0.048 RESID 165 (F): N 118.902 118.902 119.372 -0.470 RESID 165 (F): CA 55.668 55.668 56.307 -0.639 RESID 165 (F): CB 40.485 40.485 42.212 -1.726 RESID 165 (F): H 7.251 7.251 7.710 -0.459 RESID 166 (T): N 117.093 117.093 116.893 0.200 RESID 166 (T): CA 62.245 62.245 60.827 1.418 RESID 166 (T): CB 69.323 69.323 69.349 -0.026 RESID 166 (T): H 8.407 8.407 8.001 0.406 RESID 168 (R): N 127.431 127.431 121.132 6.299 RESID 168 (R): CA 52.238 52.238 54.176 -1.938 RESID 168 (R): CB 31.992 31.992 33.631 -1.639 RESID 168 (R): H 7.160 7.160 8.205 -1.045 RESID 171 (K): N 113.574 113.574 116.264 -2.690 RESID 171 (K): C 176.416 176.416 177.241 -0.825 RESID 171 (K): CA 57.605 57.605 58.332 -0.727 RESID 171 (K): CB 31.929 31.929 31.285 0.644 RESID 171 (K): H 8.210 8.210 8.187 0.023 RESID 172 (K): N 117.313 117.313 117.023 0.290 RESID 172 (K): C 175.717 175.717 176.793 -1.076 RESID 172 (K): CA 54.175 54.175 56.944 -2.769 RESID 172 (K): CB 31.612 31.612 32.959 -1.347 RESID 172 (K): H 7.761 7.761 7.613 0.148 RESID 173 (R): N 122.056 122.056 119.507 2.549 RESID 173 (R): C 172.850 172.850 174.217 -1.367 RESID 173 (R): CA 56.878 56.878 56.449 0.429 RESID 173 (R): CB 28.506 28.506 28.209 0.297 RESID 173 (R): H 6.885 6.885 7.679 -0.794 N HA C CA CB H RESID 3 (T): -0.447 ----- 0.516 0.671 -0.062 0.396 RESID 4 (L): -0.631 ----- -0.062 -0.417 -2.513 -0.512 RESID 5 (I): -2.161 ----- 0.609 -0.648 -0.459 -0.281 RESID 6 (Q): 2.161 ----- 0.519 -0.836 0.545 -0.444 RESID 7 (G): 0.977 ----- -1.228 -0.039 ----- 0.508 RESID 8 (K): -1.420 ----- 0.993 0.776 -0.804 0.918 RESID 9 (K): 1.303 ----- 0.489 0.317 -1.049 -0.557 RESID 10 (I): 0.386 ----- -0.092 -1.492 -1.815 -0.756 RESID 11 (V): -0.041 ----- -0.641 0.282 -0.668 -0.362 RESID 12 (N): -1.203 ----- -0.669 -0.122 -0.819 -0.706 RESID 13 (H): 0.617 ----- 0.084 -0.423 0.674 -0.643 RESID 14 (L): -3.126 ----- 0.878 -1.577 -0.403 -0.277 RESID 15 (R): 1.447 ----- -1.871 1.151 -1.333 -0.414 RESID 16 (S): -6.580 ----- 0.980 -3.078 0.082 -0.454 RESID 17 (R): 0.953 ----- 0.527 1.331 1.351 -0.530 RESID 18 (L): -3.371 ----- 2.191 0.436 -3.707 0.888 RESID 19 (A): -0.225 ----- -0.913 -0.827 0.621 -0.311 RESID 20 (F): -4.860 ----- -1.342 0.815 -0.852 -0.366 RESID 21 (E): -1.364 ----- -0.418 0.052 -0.171 -1.454 RESID 22 (Y): -0.669 ----- 0.110 -1.080 -1.031 -0.384 RESID 23 (N): 1.864 ----- 0.272 -0.608 -1.089 -0.233 RESID 24 (G): 1.220 ----- -0.016 -0.008 ----- 0.307 RESID 25 (Q): 0.320 ----- -1.188 -0.965 0.331 -0.281 RESID 26 (L): -0.074 ----- -0.269 -0.564 -1.397 -0.199 RESID 27 (I): 3.591 ----- 0.748 -0.507 -2.276 -0.002 RESID 28 (K): -1.475 ----- 1.100 1.956 -1.405 -0.200 RESID 29 (I): 4.291 ----- 1.567 -0.216 -2.519 -0.625 RESID 30 (L): 6.969 ----- 0.722 1.330 -4.765 0.614 RESID 31 (S): 1.781 ----- 1.688 0.210 -1.196 -0.279 RESID 32 (K): -2.749 ----- -1.058 -0.552 -2.099 -0.355 RESID 33 (N): 3.901 ----- -1.876 -1.703 -2.639 0.074 RESID 34 (I): 0.710 ----- 1.294 0.298 -2.728 -0.330 RESID 35 (V): 3.865 ----- 0.876 -0.226 -1.175 0.545 RESID 36 (A): 1.692 ----- 1.090 0.855 -1.119 0.175 RESID 37 (V): -4.182 ----- -1.654 0.080 -1.008 -0.299 RESID 38 (G): -0.090 ----- -2.405 -0.359 ----- -0.464 RESID 39 (S): 1.471 ----- -1.057 -0.035 -0.690 0.883 RESID 40 (L): -0.593 ----- 2.286 -0.124 -0.259 0.978 RESID 41 (R): 4.988 ----- -0.563 0.334 -1.859 -1.054 RESID 42 (R): -2.330 ----- -2.877 -0.000 -1.883 -0.638 RESID 43 (E): -1.038 ----- 0.660 -0.435 -1.923 -0.479 RESID 44 (E): -0.712 ----- -0.587 3.132 0.261 -0.334 RESID 45 (K): -3.957 ----- 1.096 0.457 -0.430 0.189 RESID 46 (M): -1.274 ----- ----- -1.722 1.606 -0.153 RESID 47 (L): -3.289 ----- ----- -1.654 0.262 0.521 RESID 49 (D): 0.427 ----- -1.107 -1.348 -1.028 0.258 RESID 50 (V): 3.946 ----- -0.993 1.519 -0.749 -0.335 RESID 51 (D): 1.537 ----- -0.895 -0.443 -0.228 0.019 RESID 52 (L): 1.451 ----- -0.690 -0.807 -2.879 -0.182 RESID 53 (L): -0.247 ----- ----- 1.822 -2.691 0.212 RESID 54 (I): -5.509 ----- ----- -4.114 -7.308 -0.429 RESID 58 (E): -2.850 ----- ----- -0.642 -0.983 -0.660 RESID 61 (L): -3.983 ----- 0.192 -2.460 -0.441 -0.364 RESID 62 (L): 0.773 ----- -0.880 0.288 -1.249 -0.924 RESID 63 (K): -1.260 ----- -2.236 -1.323 -1.759 0.198 RESID 64 (H): -0.508 ----- ----- 0.511 2.429 -0.090 RESID 65 (V): 0.372 ----- ----- 3.134 -2.138 -0.352 RESID 68 (N): -5.751 ----- 0.942 -1.374 0.753 -1.341 RESID 69 (I): 0.126 ----- -1.164 -1.613 -0.259 -1.086 RESID 70 (R): -1.788 ----- 0.506 -1.380 -2.469 -0.403 RESID 71 (I): -1.152 ----- 0.053 -0.095 -2.675 -1.336 RESID 72 (K): 2.748 ----- 1.428 2.397 0.217 -0.206 RESID 73 (G): 3.669 ----- 1.008 0.665 ----- 0.473 RESID 74 (L): 2.312 ----- 2.321 -0.718 -1.151 0.142 RESID 75 (S): 4.526 ----- 0.009 0.119 -2.199 0.731 RESID 76 (F): 2.008 ----- -0.204 -0.945 -0.254 -0.451 RESID 77 (S): -0.995 ----- 1.027 -0.555 -0.696 0.090 RESID 78 (V): 0.511 ----- ----- 1.615 -3.084 0.677 RESID 79 (K): -0.314 ----- ----- 1.579 -2.060 0.269 RESID 82 (G): 3.201 ----- -2.748 -2.161 ----- -0.415 RESID 83 (E): -5.298 ----- 1.302 1.325 -0.774 -0.317 RESID 84 (R): -5.324 ----- 0.451 -1.126 1.831 0.352 RESID 85 (K): -1.654 ----- -0.280 -0.760 0.236 -0.821 RESID 86 (C): 0.821 ----- -1.722 -2.388 -0.165 -0.279 RESID 87 (V): 0.515 ----- -0.105 -0.532 0.838 -0.335 RESID 88 (L): 4.218 ----- 0.629 -0.316 -1.654 0.846 RESID 89 (F): 1.717 ----- 1.047 -0.460 -3.521 0.180 RESID 90 (I): 0.936 ----- -1.174 -0.712 1.976 0.241 RESID 91 (E): -1.215 ----- 0.203 -0.106 -2.702 -0.825 RESID 92 (W): 3.039 ----- -1.029 1.696 0.904 0.527 RESID 93 (E): 1.951 ----- -0.349 -0.644 -3.075 -0.197 RESID 94 (K): -3.898 ----- -0.428 -0.236 -2.820 -0.072 RESID 95 (K): 1.092 ----- -0.450 -1.943 0.343 0.158 RESID 96 (T): -0.141 ----- 0.565 -0.020 -2.130 -0.397 RESID 97 (Y): 0.495 ----- -0.748 -0.075 -1.101 -0.111 RESID 98 (Q): 0.546 ----- -0.493 -0.341 -1.195 -0.399 RESID 99 (L): -0.232 ----- -0.440 -0.844 -1.006 0.371 RESID 100 (D): -2.336 ----- -1.884 -3.465 -3.400 0.382 RESID 101 (L): -5.019 ----- -0.303 -1.923 -1.934 -0.753 RESID 102 (F): -4.574 ----- 1.695 -1.570 -1.307 -0.881 RESID 103 (T): -9.464 ----- 1.447 -2.337 1.837 -0.385 RESID 104 (A): -5.860 ----- 0.873 0.247 -0.258 -0.548 RESID 105 (L): 0.368 ----- 1.287 -0.299 -0.462 0.034 RESID 106 (A): 1.537 ----- 1.896 1.822 -1.981 -0.054 RESID 107 (E): -1.418 ----- 0.523 -0.219 -1.905 1.134 RESID 108 (E): 0.001 ----- ----- -2.048 0.890 -0.879 RESID 109 (K): -1.689 ----- ----- 1.563 -0.070 -0.071 RESID 111 (Y): -4.325 ----- 1.730 -2.343 -1.934 -2.103 RESID 112 (A): 3.065 ----- -0.290 -0.616 -0.254 0.180 RESID 113 (I): -0.471 ----- 0.855 2.287 -0.536 1.078 RESID 114 (F): 1.079 ----- 0.217 1.362 0.937 -1.018 RESID 115 (H): -0.113 ----- 0.435 -0.098 1.542 -0.286 RESID 116 (F): -6.275 ----- 1.171 -0.210 -1.515 0.487 RESID 117 (T): 5.452 ----- -2.128 1.829 -31.568 -1.038 RESID 118 (G): -1.667 ----- ----- 2.053 ----- -0.939 RESID 121 (S): -4.898 ----- 0.134 -0.410 ----- 0.130 RESID 122 (Y): 3.707 ----- -0.886 -2.270 0.725 -1.666 RESID 123 (L): -1.585 ----- 0.821 0.261 -0.888 0.251 RESID 124 (I): -1.854 ----- 0.781 -0.105 -0.142 0.016 RESID 125 (R): 2.010 ----- 0.880 0.929 -0.327 -0.991 RESID 126 (I): 1.674 ----- 0.483 -2.517 -1.522 -0.355 RESID 127 (R): -0.083 ----- 0.807 0.216 -0.750 0.656 RESID 128 (A): 1.774 ----- 0.979 0.145 -1.089 -0.121 RESID 129 (A): 0.064 ----- 1.689 -0.279 -1.184 -0.592 RESID 130 (L): 0.972 ----- 0.897 -0.006 -1.326 -0.359 RESID 131 (K): 2.039 ----- 0.801 -0.637 -0.879 0.456 RESID 132 (K): 0.157 ----- -0.318 0.011 -1.000 -0.303 RESID 133 (K): 0.013 ----- -1.319 -0.933 -0.585 -0.320 RESID 134 (N): -1.977 ----- 0.237 0.182 -1.830 0.056 RESID 135 (Y): -3.697 ----- 1.436 -0.857 1.366 -0.538 RESID 136 (K): -2.224 ----- -0.909 0.328 -2.068 0.438 RESID 137 (L): 3.537 ----- -0.873 -0.210 3.766 0.212 RESID 138 (N): 5.811 ----- -0.412 -0.706 -4.614 0.511 RESID 139 (Q): -2.473 ----- ----- -2.111 -3.362 0.325 RESID 140 (Y): 0.423 ----- ----- -1.128 -0.180 0.102 RESID 141 (G): -2.110 ----- ----- -0.664 ----- -0.580 RESID 142 (L): 2.948 ----- -3.082 -0.982 1.460 -0.765 RESID 143 (F): 2.720 ----- -1.492 -2.495 4.923 -0.003 RESID 144 (K): 4.412 ----- -1.842 4.535 4.194 0.337 RESID 145 (N): 1.303 ----- 1.277 3.244 -3.332 0.390 RESID 146 (Q): 19.578 ----- 0.456 1.668 4.753 0.297 RESID 147 (T): 1.566 ----- -0.234 -0.397 0.454 0.164 RESID 148 (L): -0.074 ----- ----- 0.018 -1.238 -0.229 RESID 149 (V): 2.288 ----- ----- 1.065 -4.052 -0.357 RESID 151 (L): 6.475 ----- ----- 0.408 4.994 -0.461 RESID 153 (I): -4.764 ----- 0.777 0.015 0.871 -0.401 RESID 154 (T): 1.811 ----- 0.661 -0.872 0.595 1.046 RESID 155 (T): -2.677 ----- ----- -0.609 0.308 0.086 RESID 157 (K): 0.535 ----- 0.153 0.282 -0.636 -0.117 RESID 158 (E): -0.246 ----- -0.316 -0.416 0.808 -0.611 RESID 159 (L): -0.805 ----- -2.000 0.099 -1.835 -0.454 RESID 160 (I): -0.213 ----- -0.779 -0.533 0.256 -0.130 RESID 161 (K): -1.420 ----- 1.111 -0.664 -1.199 -0.616 RESID 162 (E): 0.802 ----- 0.204 -0.702 -1.412 0.338 RESID 163 (L): 1.452 ----- -0.785 -0.425 -0.469 0.214 RESID 164 (G): -0.703 ----- 0.229 -0.731 ----- -0.048 RESID 165 (F): -0.470 ----- ----- -0.639 -1.726 -0.459 RESID 166 (T): 0.200 ----- ----- 1.418 -0.026 0.406 RESID 168 (R): 6.299 ----- ----- -1.938 -1.639 -1.045 RESID 171 (K): -2.690 ----- -0.825 -0.727 0.644 0.023 RESID 172 (K): 0.290 ----- -1.076 -2.769 -1.347 0.148 RESID 173 (R): 2.549 ----- -1.367 0.429 0.297 -0.794 DATA CS_STAT_INFO N RMS: 3.232 ppm Count: 153 Average Difference: -0.055 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 131 Average Difference: 0.021 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 153 Average Difference: 0.234 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 3.265 ppm Count: 144 Average Difference: 0.999 +/- 3.120 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 153 Average Difference: 0.159 +/- 0.563 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 121.143 1.669 RESID 2 (L): C 175.742 175.742 176.075 -0.333 RESID 2 (L): CA 54.134 54.134 53.754 0.380 RESID 2 (L): CB 42.842 42.842 43.816 -0.974 RESID 2 (L): H 8.756 8.756 7.694 1.062 RESID 3 (T): N 113.000 113.000 114.321 -1.321 RESID 3 (T): C 175.938 175.938 175.350 0.588 RESID 3 (T): CA 60.550 60.550 60.462 0.088 RESID 3 (T): CB 70.781 70.781 70.528 0.254 RESID 3 (T): H 8.428 8.428 8.103 0.325 RESID 4 (L): N 122.531 122.531 123.431 -0.900 RESID 4 (L): C 178.463 178.463 178.428 0.035 RESID 4 (L): CA 58.129 58.129 58.503 -0.374 RESID 4 (L): CB 39.534 39.534 42.042 -2.508 RESID 4 (L): H 7.731 7.731 8.155 -0.424 RESID 5 (I): N 115.505 115.505 117.320 -1.815 RESID 5 (I): C 178.573 178.573 178.032 0.541 RESID 5 (I): CA 63.738 63.738 64.979 -1.241 RESID 5 (I): CB 36.872 36.872 37.316 -0.445 RESID 5 (I): H 7.645 7.645 8.024 -0.379 RESID 6 (Q): N 121.626 121.626 119.425 2.201 RESID 6 (Q): C 179.014 179.014 178.774 0.240 RESID 6 (Q): CA 58.331 58.331 59.226 -0.895 RESID 6 (Q): CB 28.189 28.189 27.765 0.424 RESID 6 (Q): H 7.645 7.645 7.585 0.060 RESID 7 (G): N 107.684 107.684 107.185 0.499 RESID 7 (G): C 174.749 174.749 175.969 -1.220 RESID 7 (G): CA 46.790 46.790 46.994 -0.204 RESID 7 (G): H 8.660 8.660 8.233 0.427 RESID 8 (K): N 120.942 120.942 122.644 -1.702 RESID 8 (K): C 179.455 179.455 178.402 1.053 RESID 8 (K): CA 59.905 59.905 59.222 0.683 RESID 8 (K): CB 31.422 31.422 32.224 -0.802 RESID 8 (K): H 8.518 8.518 7.851 0.667 RESID 9 (K): N 120.710 120.710 119.673 1.037 RESID 9 (K): C 179.823 179.823 179.276 0.547 RESID 9 (K): CA 59.622 59.622 59.213 0.409 RESID 9 (K): CB 31.295 31.295 32.323 -1.028 RESID 9 (K): H 7.731 7.731 8.073 -0.342 RESID 10 (I): N 121.345 121.345 120.829 0.516 RESID 10 (I): C 177.789 177.789 178.214 -0.425 RESID 10 (I): CA 64.465 64.465 65.936 -1.471 RESID 10 (I): CB 36.365 36.365 38.245 -1.880 RESID 10 (I): H 7.711 7.711 8.457 -0.746 RESID 11 (V): N 120.258 120.258 120.434 -0.176 RESID 11 (V): C 177.372 177.372 178.202 -0.830 RESID 11 (V): CA 67.451 67.451 66.965 0.486 RESID 11 (V): CB 30.534 30.534 31.012 -0.477 RESID 11 (V): H 7.918 7.918 8.530 -0.612 RESID 12 (N): N 116.971 116.971 117.791 -0.820 RESID 12 (N): C 177.445 177.445 177.676 -0.231 RESID 12 (N): CA 56.112 56.112 56.500 -0.388 RESID 12 (N): CB 37.633 37.633 38.318 -0.685 RESID 12 (N): H 7.993 7.993 8.521 -0.528 RESID 13 (H): N 120.258 120.258 120.826 -0.568 RESID 13 (H): C 177.862 177.862 177.911 -0.049 RESID 13 (H): CA 59.098 59.098 58.181 0.917 RESID 13 (H): CB 31.232 31.232 30.654 0.578 RESID 13 (H): H 7.741 7.741 8.272 -0.531 RESID 14 (L): N 116.641 116.641 119.327 -2.686 RESID 14 (L): C 179.186 179.186 178.267 0.919 RESID 14 (L): CA 56.757 56.757 58.336 -1.579 RESID 14 (L): CB 41.119 41.119 41.772 -0.653 RESID 14 (L): H 8.221 8.221 8.536 -0.315 RESID 15 (R): N 115.957 115.957 114.673 1.284 RESID 15 (R): C 176.330 176.330 178.225 -1.895 RESID 15 (R): CA 59.703 59.703 58.582 1.121 RESID 15 (R): CB 29.077 29.077 30.388 -1.311 RESID 15 (R): H 7.968 7.968 8.321 -0.353 RESID 16 (S): N 109.395 109.395 115.959 -6.564 RESID 16 (S): C 176.024 176.024 175.067 0.957 RESID 16 (S): CA 57.282 57.282 60.398 -3.116 RESID 16 (S): CB 63.683 63.683 63.738 -0.055 RESID 16 (S): H 6.963 6.963 7.455 -0.492 RESID 17 (R): N 122.775 122.775 121.797 0.978 RESID 17 (R): C 174.590 174.590 173.997 0.593 RESID 17 (R): CA 56.273 56.273 54.959 1.313 RESID 17 (R): CB 31.802 31.802 30.381 1.421 RESID 17 (R): H 7.781 7.781 8.282 -0.501 RESID 18 (L): N 122.421 122.421 125.786 -3.365 RESID 18 (L): C 176.281 176.281 174.110 2.171 RESID 18 (L): CA 54.780 54.780 54.360 0.420 RESID 18 (L): CB 43.211 43.211 46.948 -3.737 RESID 18 (L): H 8.650 8.650 7.751 0.899 RESID 19 (A): N 126.441 126.441 126.599 -0.158 RESID 19 (A): C 173.904 173.904 174.867 -0.963 RESID 19 (A): CA 50.866 50.866 51.638 -0.772 RESID 19 (A): CB 22.865 22.865 22.207 0.658 RESID 19 (A): H 8.609 8.609 8.878 -0.269 RESID 20 (F): N 114.600 114.600 119.160 -4.560 RESID 20 (F): C 172.592 172.592 173.899 -1.307 RESID 20 (F): CA 55.789 55.789 54.912 0.877 RESID 20 (F): CB 41.689 41.689 42.599 -0.910 RESID 20 (F): H 8.801 8.801 9.118 -0.317 RESID 21 (E): N 122.873 122.873 123.224 -0.351 RESID 21 (E): C 174.872 174.872 175.292 -0.420 RESID 21 (E): CA 55.062 55.062 54.992 0.070 RESID 21 (E): CB 30.725 30.725 31.126 -0.401 RESID 21 (E): H 7.847 7.847 9.259 -1.412 RESID 22 (Y): N 126.270 126.270 127.077 -0.807 RESID 22 (Y): C 174.872 174.872 174.688 0.184 RESID 22 (Y): CA 55.748 55.748 56.548 -0.800 RESID 22 (Y): CB 40.105 40.105 40.507 -0.402 RESID 22 (Y): H 8.806 8.806 9.183 -0.377 RESID 23 (N): N 128.420 128.420 126.458 1.962 RESID 23 (N): C 175.435 175.435 175.130 0.305 RESID 23 (N): CA 53.005 53.005 53.747 -0.742 RESID 23 (N): CB 36.365 36.365 37.628 -1.263 RESID 23 (N): H 8.943 8.943 9.245 -0.302 RESID 24 (G): N 104.067 104.067 102.162 1.905 RESID 24 (G): C 173.707 173.707 173.808 -0.101 RESID 24 (G): CA 44.934 44.934 44.909 0.025 RESID 24 (G): H 8.534 8.534 8.164 0.370 RESID 25 (Q): N 120.038 120.038 120.169 -0.131 RESID 25 (Q): C 173.744 173.744 174.973 -1.229 RESID 25 (Q): CA 53.327 53.327 54.598 -1.271 RESID 25 (Q): CB 30.661 30.661 30.052 0.609 RESID 25 (Q): H 7.595 7.595 7.849 -0.254 RESID 26 (L): N 124.681 124.681 125.127 -0.446 RESID 26 (L): C 175.987 175.987 176.203 -0.216 RESID 26 (L): CA 54.013 54.013 54.470 -0.457 RESID 26 (L): CB 40.865 40.865 42.483 -1.619 RESID 26 (L): H 8.382 8.382 8.582 -0.200 RESID 27 (I): N 130.779 130.779 127.164 3.615 RESID 27 (I): C 175.215 175.215 174.279 0.936 RESID 27 (I): CA 59.259 59.259 59.672 -0.413 RESID 27 (I): CB 35.732 35.732 38.304 -2.572 RESID 27 (I): H 8.882 8.882 8.930 -0.048 RESID 28 (K): N 126.160 126.160 127.467 -1.307 RESID 28 (K): C 176.771 176.771 175.615 1.156 RESID 28 (K): CA 56.838 56.838 54.823 2.015 RESID 28 (K): CB 31.739 31.739 33.222 -1.483 RESID 28 (K): H 8.165 8.165 8.367 -0.202 RESID 29 (I): N 126.380 126.380 121.879 4.501 RESID 29 (I): C 175.877 175.877 174.332 1.545 RESID 29 (I): CA 60.308 60.308 60.514 -0.206 RESID 29 (I): CB 37.063 37.063 39.656 -2.593 RESID 29 (I): H 8.019 8.019 8.605 -0.586 RESID 30 (L): N 129.215 129.215 122.240 6.975 RESID 30 (L): C 178.867 178.867 178.183 0.684 RESID 30 (L): CA 54.619 54.619 53.344 1.275 RESID 30 (L): CB 40.865 40.865 45.638 -4.773 RESID 30 (L): H 8.917 8.917 8.328 0.589 RESID 31 (S): N 117.997 117.997 116.571 1.426 RESID 31 (S): C 177.396 177.396 175.698 1.698 RESID 31 (S): CA 61.236 61.236 60.821 0.415 RESID 31 (S): CB 62.035 62.035 63.252 -1.217 RESID 31 (S): H 8.594 8.594 8.889 -0.295 RESID 32 (K): N 116.189 116.189 119.051 -2.862 RESID 32 (K): C 176.244 176.244 177.071 -0.827 RESID 32 (K): CA 57.403 57.403 58.443 -1.040 RESID 32 (K): CB 30.281 30.281 32.365 -2.084 RESID 32 (K): H 8.029 8.029 8.246 -0.217 RESID 33 (N): N 119.061 119.061 115.562 3.499 RESID 33 (N): C 172.384 172.384 174.388 -2.004 RESID 33 (N): CA 52.157 52.157 53.206 -1.049 RESID 33 (N): CB 38.267 38.267 40.916 -2.649 RESID 33 (N): H 7.902 7.902 7.791 0.111 RESID 34 (I): N 120.038 120.038 119.736 0.302 RESID 34 (I): C 175.607 175.607 174.090 1.517 RESID 34 (I): CA 60.550 60.550 60.474 0.076 RESID 34 (I): CB 38.964 38.964 41.803 -2.839 RESID 34 (I): H 7.443 7.443 7.795 -0.352 RESID 35 (V): N 129.435 129.435 126.524 2.911 RESID 35 (V): C 175.386 175.386 174.508 0.878 RESID 35 (V): CA 60.026 60.026 60.388 -0.362 RESID 35 (V): CB 34.781 34.781 35.535 -0.754 RESID 35 (V): H 9.533 9.533 8.967 0.566 RESID 36 (A): N 130.571 130.571 130.277 0.294 RESID 36 (A): C 177.347 177.347 176.465 0.882 RESID 36 (A): CA 52.399 52.399 51.707 0.692 RESID 36 (A): CB 17.858 17.858 18.825 -0.967 RESID 36 (A): H 8.665 8.665 8.581 0.084 RESID 37 (V): N 115.395 115.395 120.162 -4.767 RESID 37 (V): C 174.455 174.455 176.217 -1.762 RESID 37 (V): CA 59.380 59.380 58.969 0.411 RESID 37 (V): CB 32.943 32.943 34.232 -1.289 RESID 37 (V): H 8.079 8.079 8.435 -0.356 RESID 38 (G): N 107.672 107.672 108.314 -0.642 RESID 38 (G): C 173.364 173.364 175.792 -2.428 RESID 38 (G): CA 46.185 46.185 46.332 -0.147 RESID 38 (G): H 7.579 7.579 8.401 -0.822 RESID 39 (S): N 121.052 121.052 120.080 0.972 RESID 39 (S): C 175.570 175.570 176.430 -0.860 RESID 39 (S): CA 61.801 61.801 61.947 -0.146 RESID 39 (S): CB 62.478 62.478 63.375 -0.897 RESID 39 (S): H 8.953 8.953 8.126 0.827 RESID 40 (L): N 121.553 121.553 120.128 1.425 RESID 40 (L): C 180.203 180.203 178.514 1.689 RESID 40 (L): CA 58.129 58.129 57.883 0.246 RESID 40 (L): CB 41.753 41.753 42.020 -0.267 RESID 40 (L): H 8.195 8.195 7.339 0.856 RESID 41 (R): N 121.956 121.956 117.455 4.501 RESID 41 (R): C 177.323 177.323 177.478 -0.155 RESID 41 (R): CA 58.331 58.331 58.045 0.286 RESID 41 (R): CB 28.443 28.443 30.079 -1.636 RESID 41 (R): H 6.873 6.873 7.834 -0.961 RESID 42 (R): N 114.600 114.600 116.408 -1.808 RESID 42 (R): C 172.911 172.911 175.985 -3.074 RESID 42 (R): CA 57.242 57.242 57.055 0.187 RESID 42 (R): CB 29.140 29.140 30.934 -1.794 RESID 42 (R): H 7.438 7.438 7.863 -0.425 RESID 43 (E): N 113.354 113.354 117.251 -3.897 RESID 43 (E): C 175.999 175.999 174.907 1.092 RESID 43 (E): CA 56.556 56.556 57.448 -0.892 RESID 43 (E): CB 25.337 25.337 27.316 -1.979 RESID 43 (E): H 7.564 7.564 8.006 -0.442 RESID 44 (E): N 119.696 119.696 121.218 -1.522 RESID 44 (E): C 175.423 175.423 176.575 -1.152 RESID 44 (E): CA 56.838 56.838 57.252 -0.414 RESID 44 (E): CB 28.696 28.696 30.689 -1.993 RESID 44 (E): H 7.261 7.261 8.478 -1.217 RESID 45 (K): N 117.435 117.435 118.291 -0.856 RESID 45 (K): C 177.715 177.715 175.372 2.343 RESID 45 (K): CA 59.219 59.219 57.090 2.129 RESID 45 (K): CB 32.119 32.119 33.684 -1.565 RESID 45 (K): H 7.938 7.938 8.226 -0.288 RESID 46 (M): N 115.847 115.847 117.951 -2.104 RESID 46 (M): CA 52.520 52.520 53.776 -1.256 RESID 46 (M): CB 33.450 33.450 35.527 -2.077 RESID 46 (M): H 7.595 7.595 7.708 -0.113 RESID 47 (L): N 121.627 121.627 122.662 -1.035 RESID 47 (L): CA 53.126 53.126 54.331 -1.205 RESID 47 (L): CB 43.070 43.070 42.002 1.069 RESID 47 (L): H 9.220 9.220 8.932 0.288 RESID 49 (D): N 117.093 117.093 117.495 -0.402 RESID 49 (D): C 173.340 173.340 174.379 -1.039 RESID 49 (D): CA 51.794 51.794 53.303 -1.509 RESID 49 (D): CB 43.006 43.006 44.840 -1.834 RESID 49 (D): H 7.761 7.761 7.577 0.184 RESID 50 (V): N 119.012 119.012 116.864 2.148 RESID 50 (V): C 173.070 173.070 173.784 -0.714 RESID 50 (V): CA 61.842 61.842 60.266 1.576 RESID 50 (V): CB 32.563 32.563 33.074 -0.511 RESID 50 (V): H 8.089 8.089 8.344 -0.255 RESID 51 (D): N 127.064 127.064 125.029 2.035 RESID 51 (D): C 174.565 174.565 175.148 -0.583 RESID 51 (D): CA 52.157 52.157 52.971 -0.814 RESID 51 (D): CB 42.640 42.640 43.567 -0.927 RESID 51 (D): H 8.069 8.069 8.096 -0.027 RESID 52 (L): N 121.627 121.627 120.279 1.348 RESID 52 (L): C 174.063 174.063 174.628 -0.565 RESID 52 (L): CA 52.682 52.682 53.489 -0.807 RESID 52 (L): CB 44.351 44.351 47.368 -3.017 RESID 52 (L): H 8.852 8.852 8.995 -0.143 RESID 53 (L): N 123.093 123.093 123.511 -0.418 RESID 53 (L): CA 55.991 55.991 54.180 1.811 RESID 53 (L): CB 42.133 42.133 44.646 -2.513 RESID 53 (L): H 9.362 9.362 9.123 0.239 RESID 54 (I): N 123.777 123.777 129.109 -5.332 RESID 54 (I): CA 55.062 55.062 59.093 -4.031 RESID 54 (I): CB 33.070 33.070 40.625 -7.555 RESID 54 (I): H 8.907 8.907 9.286 -0.379 RESID 58 (E): N 114.710 114.710 117.165 -2.455 RESID 58 (E): CA 54.377 54.377 55.131 -0.754 RESID 58 (E): CB 31.422 31.422 32.636 -1.214 RESID 58 (E): H 6.716 6.716 7.364 -0.648 RESID 61 (L): N 115.957 115.957 120.423 -4.466 RESID 61 (L): C 178.512 178.512 178.563 -0.051 RESID 61 (L): CA 54.780 54.780 57.494 -2.714 RESID 61 (L): CB 41.119 41.119 41.927 -0.808 RESID 61 (L): H 7.307 7.307 7.745 -0.438 RESID 62 (L): N 120.038 120.038 119.521 0.517 RESID 62 (L): C 177.874 177.874 178.758 -0.884 RESID 62 (L): CA 58.936 58.936 58.578 0.358 RESID 62 (L): CB 40.739 40.739 41.941 -1.202 RESID 62 (L): H 7.327 7.327 8.221 -0.894 RESID 63 (K): N 114.600 114.600 116.092 -1.492 RESID 63 (K): C 175.460 175.460 177.823 -2.363 RESID 63 (K): CA 57.564 57.564 59.035 -1.470 RESID 63 (K): CB 30.725 30.725 32.630 -1.905 RESID 63 (K): H 7.973 7.973 7.812 0.161 RESID 64 (H): N 115.273 115.273 115.746 -0.473 RESID 64 (H): CA 56.112 56.112 55.508 0.604 RESID 64 (H): CB 32.436 32.436 30.262 2.174 RESID 64 (H): H 7.544 7.544 7.627 -0.083 RESID 65 (V): N 118.682 118.682 119.588 -0.906 RESID 65 (V): CA 66.038 66.038 62.610 3.428 RESID 65 (V): CB 30.027 30.027 32.598 -2.571 RESID 65 (V): H 6.787 6.787 7.237 -0.450 RESID 68 (N): N 112.108 112.108 117.962 -5.854 RESID 68 (N): C 174.884 174.884 173.910 0.974 RESID 68 (N): CA 51.027 51.027 52.368 -1.341 RESID 68 (N): CB 40.232 40.232 39.486 0.746 RESID 68 (N): H 7.009 7.009 8.312 -1.303 RESID 69 (I): N 123.325 123.325 123.435 -0.110 RESID 69 (I): C 174.394 174.394 175.502 -1.108 RESID 69 (I): CA 60.107 60.107 61.624 -1.517 RESID 69 (I): CB 38.267 38.267 38.613 -0.346 RESID 69 (I): H 7.150 7.150 8.326 -1.176 RESID 70 (R): N 126.722 126.722 128.173 -1.451 RESID 70 (R): C 174.590 174.590 174.079 0.511 RESID 70 (R): CA 53.247 53.247 54.533 -1.286 RESID 70 (R): CB 32.372 32.372 34.865 -2.493 RESID 70 (R): H 8.902 8.902 9.282 -0.380 RESID 71 (I): N 119.978 119.978 121.122 -1.144 RESID 71 (I): C 175.583 175.583 175.622 -0.039 RESID 71 (I): CA 59.824 59.824 59.654 0.170 RESID 71 (I): CB 37.760 37.760 40.599 -2.839 RESID 71 (I): H 7.491 7.491 8.865 -1.374 RESID 72 (K): N 128.530 128.530 124.897 3.633 RESID 72 (K): C 177.703 177.703 176.181 1.522 RESID 72 (K): CA 57.201 57.201 54.796 2.405 RESID 72 (K): CB 31.485 31.485 31.100 0.385 RESID 72 (K): H 8.523 8.523 8.612 -0.089 RESID 73 (G): N 113.806 113.806 110.172 3.634 RESID 73 (G): C 173.781 173.781 172.895 0.886 RESID 73 (G): CA 45.822 45.822 45.183 0.639 RESID 73 (G): H 8.791 8.791 8.280 0.511 RESID 74 (L): N 120.490 120.490 118.410 2.080 RESID 74 (L): C 175.840 175.840 173.570 2.270 RESID 74 (L): CA 53.691 53.691 54.280 -0.589 RESID 74 (L): CB 44.161 44.161 45.203 -1.042 RESID 74 (L): H 7.393 7.393 7.256 0.137 RESID 75 (S): N 120.038 120.038 115.618 4.420 RESID 75 (S): C 173.205 173.205 173.007 0.198 RESID 75 (S): CA 57.887 57.887 57.596 0.291 RESID 75 (S): CB 63.049 63.049 64.882 -1.833 RESID 75 (S): H 8.917 8.917 8.181 0.736 RESID 76 (F): N 119.586 119.586 118.363 1.223 RESID 76 (F): C 173.536 173.536 173.360 0.176 RESID 76 (F): CA 55.426 55.426 55.977 -0.551 RESID 76 (F): CB 42.006 42.006 42.362 -0.356 RESID 76 (F): H 8.003 8.003 8.352 -0.349 RESID 77 (S): N 114.943 114.943 115.771 -0.828 RESID 77 (S): C 173.438 173.438 172.436 1.002 RESID 77 (S): CA 56.152 56.152 56.908 -0.756 RESID 77 (S): CB 65.204 65.204 65.773 -0.569 RESID 77 (S): H 8.907 8.907 8.824 0.083 RESID 78 (V): N 124.791 124.791 124.282 0.509 RESID 78 (V): CA 62.044 62.044 60.203 1.841 RESID 78 (V): CB 32.182 32.182 35.004 -2.821 RESID 78 (V): H 8.892 8.892 8.269 0.623 RESID 79 (K): N 129.667 129.667 129.183 0.484 RESID 79 (K): CA 56.192 56.192 54.536 1.656 RESID 79 (K): CB 32.372 32.372 34.839 -2.467 RESID 79 (K): H 9.049 9.049 8.937 0.112 RESID 82 (G): N 117.263 117.263 113.055 4.208 RESID 82 (G): C 171.710 171.710 174.687 -2.977 RESID 82 (G): CA 43.925 43.925 46.524 -2.599 RESID 82 (G): H 8.044 8.044 8.410 -0.366 RESID 83 (E): N 117.203 117.203 121.170 -3.967 RESID 83 (E): C 178.695 178.695 177.945 0.750 RESID 83 (E): CA 58.977 58.977 57.608 1.369 RESID 83 (E): CB 29.837 29.837 29.868 -0.031 RESID 83 (E): H 8.296 8.296 8.368 -0.072 RESID 84 (R): N 113.818 113.818 119.285 -5.467 RESID 84 (R): C 175.877 175.877 175.262 0.615 RESID 84 (R): CA 53.731 53.731 55.460 -1.729 RESID 84 (R): CB 31.295 31.295 29.332 1.963 RESID 84 (R): H 8.342 8.342 7.984 0.358 RESID 85 (K): N 119.354 119.354 121.532 -2.178 RESID 85 (K): C 174.516 174.516 174.058 0.458 RESID 85 (K): CA 54.740 54.740 55.673 -0.933 RESID 85 (K): CB 34.844 34.844 35.102 -0.258 RESID 85 (K): H 6.822 6.822 7.603 -0.781 RESID 86 (C): N 125.928 125.928 124.483 1.445 RESID 86 (C): C 171.600 171.600 173.086 -1.486 RESID 86 (C): CA 55.627 55.627 57.977 -2.350 RESID 86 (C): CB 30.344 30.344 30.523 -0.179 RESID 86 (C): H 9.084 9.084 9.345 -0.261 RESID 87 (V): N 126.612 126.612 126.345 0.267 RESID 87 (V): C 174.431 174.431 173.489 0.942 RESID 87 (V): CA 61.317 61.317 59.891 1.427 RESID 87 (V): CB 33.196 33.196 33.640 -0.444 RESID 87 (V): H 8.705 8.705 9.030 -0.325 RESID 88 (L): N 127.748 127.748 123.926 3.822 RESID 88 (L): C 175.227 175.227 174.388 0.839 RESID 88 (L): CA 52.520 52.520 52.614 -0.094 RESID 88 (L): CB 44.605 44.605 45.950 -1.345 RESID 88 (L): H 9.417 9.417 8.668 0.749 RESID 89 (F): N 120.981 120.981 118.726 2.255 RESID 89 (F): C 176.906 176.906 176.204 0.702 RESID 89 (F): CA 55.587 55.587 55.915 -0.328 RESID 89 (F): CB 38.901 38.901 41.443 -2.542 RESID 89 (F): H 8.937 8.937 8.737 0.200 RESID 90 (I): N 119.928 119.928 118.354 1.574 RESID 90 (I): C 173.781 173.781 175.048 -1.267 RESID 90 (I): CA 58.654 58.654 59.900 -1.246 RESID 90 (I): CB 40.612 40.612 39.498 1.114 RESID 90 (I): H 9.230 9.230 9.094 0.136 RESID 91 (E): N 124.339 124.339 124.867 -0.528 RESID 91 (E): C 175.607 175.607 175.164 0.443 RESID 91 (E): CA 54.619 54.619 54.790 -0.171 RESID 91 (E): CB 29.837 29.837 32.776 -2.939 RESID 91 (E): H 8.175 8.175 8.961 -0.786 RESID 92 (W): N 127.516 127.516 124.622 2.894 RESID 92 (W): C 175.203 175.203 176.615 -1.412 RESID 92 (W): CA 56.233 56.233 55.084 1.149 RESID 92 (W): CB 30.661 30.661 29.442 1.219 RESID 92 (W): H 9.306 9.306 8.024 1.282 RESID 93 (E): N 127.834 127.834 125.508 2.326 RESID 93 (E): C 175.668 175.668 176.064 -0.396 RESID 93 (E): CA 56.878 56.878 57.496 -0.618 RESID 93 (E): CB 26.034 26.034 29.190 -3.156 RESID 93 (E): H 8.796 8.796 8.954 -0.158 RESID 94 (K): N 108.931 108.931 112.965 -4.034 RESID 94 (K): C 175.423 175.423 176.293 -0.870 RESID 94 (K): CA 57.443 57.443 57.526 -0.083 RESID 94 (K): CB 28.633 28.633 31.253 -2.620 RESID 94 (K): H 8.498 8.498 8.591 -0.093 RESID 95 (K): N 121.737 121.737 119.965 1.772 RESID 95 (K): C 174.443 174.443 175.464 -1.021 RESID 95 (K): CA 54.417 54.417 56.485 -2.068 RESID 95 (K): CB 34.464 34.464 34.510 -0.046 RESID 95 (K): H 7.761 7.761 7.520 0.241 RESID 96 (T): N 116.067 116.067 116.082 -0.015 RESID 96 (T): C 174.296 174.296 173.899 0.397 RESID 96 (T): CA 61.115 61.115 61.403 -0.288 RESID 96 (T): CB 69.450 69.450 71.199 -1.749 RESID 96 (T): H 7.761 7.761 8.468 -0.707 RESID 97 (Y): N 124.229 124.229 125.351 -1.122 RESID 97 (Y): C 173.536 173.536 173.976 -0.440 RESID 97 (Y): CA 55.950 55.950 56.611 -0.661 RESID 97 (Y): CB 41.182 41.182 43.270 -2.088 RESID 97 (Y): H 9.018 9.018 9.175 -0.157 RESID 98 (Q): N 123.435 123.435 123.939 -0.504 RESID 98 (Q): C 173.266 173.266 173.797 -0.531 RESID 98 (Q): CA 55.143 55.143 55.560 -0.417 RESID 98 (Q): CB 29.013 29.013 29.720 -0.707 RESID 98 (Q): H 8.781 8.781 8.900 -0.119 RESID 99 (L): N 130.119 130.119 128.431 1.688 RESID 99 (L): C 173.867 173.867 174.170 -0.303 RESID 99 (L): CA 52.520 52.520 53.504 -0.984 RESID 99 (L): CB 44.605 44.605 45.660 -1.055 RESID 99 (L): H 9.104 9.104 8.911 0.193 RESID 100 (D): N 125.182 125.182 128.341 -3.159 RESID 100 (D): C 172.837 172.837 174.379 -1.542 RESID 100 (D): CA 51.754 51.754 54.830 -3.076 RESID 100 (D): CB 39.344 39.344 43.140 -3.796 RESID 100 (D): H 9.089 9.089 9.067 0.022 RESID 101 (L): N 121.174 121.174 127.226 -6.052 RESID 101 (L): C 174.529 174.529 174.682 -0.153 RESID 101 (L): CA 51.915 51.915 53.921 -2.006 RESID 101 (L): CB 43.908 43.908 45.285 -1.377 RESID 101 (L): H 8.458 8.458 9.127 -0.669 RESID 102 (F): N 119.464 119.464 126.668 -7.204 RESID 102 (F): C 176.293 176.293 174.775 1.518 RESID 102 (F): CA 54.054 54.054 55.636 -1.582 RESID 102 (F): CB 41.880 41.880 42.604 -0.724 RESID 102 (F): H 8.281 8.281 9.409 -1.128 RESID 103 (T): N 108.576 108.576 118.364 -9.788 RESID 103 (T): C 174.933 174.933 173.212 1.721 RESID 103 (T): CA 57.726 57.726 60.268 -2.542 RESID 103 (T): CB 71.288 71.288 69.137 2.151 RESID 103 (T): H 7.872 7.872 8.327 -0.455 RESID 104 (A): N 122.885 122.885 129.337 -6.452 RESID 104 (A): C 175.754 175.754 174.941 0.813 RESID 104 (A): CA 50.018 50.018 49.713 0.305 RESID 104 (A): CB 22.485 22.485 22.731 -0.246 RESID 104 (A): H 8.660 8.660 9.234 -0.574 RESID 105 (L): N 120.881 120.881 119.515 1.366 RESID 105 (L): C 179.504 179.504 179.186 0.318 RESID 105 (L): CA 53.247 53.247 54.306 -1.059 RESID 105 (L): CB 41.753 41.753 43.211 -1.458 RESID 105 (L): H 8.226 8.226 8.168 0.058 RESID 106 (A): N 124.901 124.901 125.243 -0.342 RESID 106 (A): C 181.269 181.269 179.134 2.135 RESID 106 (A): CA 56.313 56.313 54.910 1.403 RESID 106 (A): CB 17.224 17.224 18.895 -1.671 RESID 106 (A): H 8.392 8.392 8.688 -0.296 RESID 107 (E): N 116.409 116.409 115.316 1.093 RESID 107 (E): C 177.764 177.764 176.976 0.788 RESID 107 (E): CA 58.533 58.533 57.771 0.762 RESID 107 (E): CB 27.936 27.936 29.248 -1.312 RESID 107 (E): H 9.664 9.664 8.742 0.922 RESID 108 (E): N 116.189 116.189 118.533 -2.344 RESID 108 (E): CA 55.143 55.143 56.048 -0.905 RESID 108 (E): CB 29.837 29.837 29.022 0.815 RESID 108 (E): H 7.589 7.589 7.769 -0.180 RESID 109 (K): N 119.928 119.928 121.731 -1.803 RESID 109 (K): CA 62.851 62.851 61.209 1.642 RESID 109 (K): CB 30.471 30.471 30.467 0.004 RESID 109 (K): H 7.514 7.514 7.504 0.010 RESID 111 (Y): N 114.930 114.930 119.064 -4.134 RESID 111 (Y): C 179.504 179.504 177.648 1.856 RESID 111 (Y): CA 59.017 59.017 61.595 -2.578 RESID 111 (Y): CB 35.668 35.668 37.676 -2.008 RESID 111 (Y): H 6.393 6.393 8.474 -2.081 RESID 112 (A): N 124.901 124.901 121.770 3.131 RESID 112 (A): C 179.173 179.173 179.398 -0.225 RESID 112 (A): CA 54.901 54.901 55.419 -0.518 RESID 112 (A): CB 18.112 18.112 18.262 -0.150 RESID 112 (A): H 8.554 8.554 8.054 0.500 RESID 113 (I): N 119.464 119.464 119.977 -0.513 RESID 113 (I): C 178.499 178.499 177.623 0.876 RESID 113 (I): CA 66.281 66.281 64.046 2.236 RESID 113 (I): CB 37.316 37.316 37.864 -0.548 RESID 113 (I): H 8.680 8.680 7.584 1.096 RESID 114 (F): N 122.922 122.922 122.268 0.654 RESID 114 (F): C 178.217 178.217 178.001 0.216 RESID 114 (F): CA 61.559 61.559 60.003 1.556 RESID 114 (F): CB 39.471 39.471 38.534 0.937 RESID 114 (F): H 7.721 7.721 8.633 -0.912 RESID 115 (H): N 118.560 118.560 119.497 -0.937 RESID 115 (H): C 177.286 177.286 177.037 0.249 RESID 115 (H): CA 59.380 59.380 59.698 -0.318 RESID 115 (H): CB 31.865 31.865 30.052 1.813 RESID 115 (H): H 8.155 8.155 8.573 -0.418 RESID 116 (F): N 111.472 111.472 117.448 -5.976 RESID 116 (F): C 179.026 179.026 177.658 1.368 RESID 116 (F): CA 59.461 59.461 59.735 -0.274 RESID 116 (F): CB 37.189 37.189 38.695 -1.506 RESID 116 (F): H 8.564 8.564 8.015 0.549 RESID 117 (T): N 119.012 119.012 113.063 5.949 RESID 117 (T): C 172.935 172.935 175.879 -2.944 RESID 117 (T): CA 67.088 67.088 65.529 1.559 RESID 117 (T): CB 37.126 37.126 68.998 -31.872 RESID 117 (T): H 7.620 7.620 8.566 -0.947 RESID 118 (G): N 107.917 107.917 109.871 -1.954 RESID 118 (G): CA 44.167 44.167 42.346 1.821 RESID 118 (G): H 6.666 6.666 7.865 -1.199 RESID 121 (S): N 113.354 113.354 117.841 -4.487 RESID 121 (S): C 176.061 176.061 175.761 0.300 RESID 121 (S): CA 61.035 61.035 62.436 -1.401 RESID 121 (S): H 8.322 8.322 8.388 -0.066 RESID 122 (Y): N 124.681 124.681 121.690 2.991 RESID 122 (Y): C 176.293 176.293 177.111 -0.818 RESID 122 (Y): CA 59.057 59.057 60.541 -1.484 RESID 122 (Y): CB 38.711 38.711 38.282 0.429 RESID 122 (Y): H 6.514 6.514 7.749 -1.235 RESID 123 (L): N 117.997 117.997 119.610 -1.613 RESID 123 (L): C 179.774 179.774 179.094 0.680 RESID 123 (L): CA 56.878 56.878 56.571 0.307 RESID 123 (L): CB 39.978 39.978 40.897 -0.919 RESID 123 (L): H 7.428 7.428 7.146 0.282 RESID 124 (I): N 119.012 119.012 120.293 -1.281 RESID 124 (I): C 178.830 178.830 177.800 1.030 RESID 124 (I): CA 65.151 65.151 65.448 -0.297 RESID 124 (I): CB 37.063 37.063 37.349 -0.286 RESID 124 (I): H 8.453 8.453 8.435 0.018 RESID 125 (R): N 121.174 121.174 120.303 0.871 RESID 125 (R): C 179.762 179.762 178.689 1.073 RESID 125 (R): CA 59.057 59.057 59.340 -0.283 RESID 125 (R): CB 28.950 28.950 29.672 -0.722 RESID 125 (R): H 7.004 7.004 8.075 -1.071 RESID 126 (I): N 122.299 122.299 120.721 1.578 RESID 126 (I): C 178.352 178.352 177.821 0.531 RESID 126 (I): CA 62.205 62.205 64.518 -2.313 RESID 126 (I): CB 35.415 35.415 37.053 -1.638 RESID 126 (I): H 7.579 7.579 7.911 -0.332 RESID 127 (R): N 119.354 119.354 120.424 -1.070 RESID 127 (R): C 179.786 179.786 178.718 1.068 RESID 127 (R): CA 59.986 59.986 59.699 0.287 RESID 127 (R): CB 29.330 29.330 29.974 -0.644 RESID 127 (R): H 8.715 8.715 8.090 0.625 RESID 128 (A): N 122.873 122.873 120.443 2.430 RESID 128 (A): C 180.325 180.325 179.397 0.928 RESID 128 (A): CA 54.740 54.740 54.624 0.116 RESID 128 (A): CB 17.161 17.161 18.265 -1.104 RESID 128 (A): H 7.978 7.978 8.225 -0.247 RESID 129 (A): N 121.846 121.846 121.813 0.033 RESID 129 (A): C 181.539 181.539 179.897 1.642 RESID 129 (A): CA 54.498 54.498 54.780 -0.282 RESID 129 (A): CB 17.478 17.478 18.710 -1.232 RESID 129 (A): H 7.519 7.519 7.947 -0.428 RESID 130 (L): N 119.134 119.134 118.396 0.738 RESID 130 (L): C 179.909 179.909 178.868 1.041 RESID 130 (L): CA 56.999 56.999 57.029 -0.030 RESID 130 (L): CB 40.422 40.422 41.769 -1.347 RESID 130 (L): H 8.296 8.296 8.682 -0.386 RESID 131 (K): N 122.299 122.299 120.250 2.049 RESID 131 (K): C 180.289 180.289 179.489 0.800 RESID 131 (K): CA 59.017 59.017 59.723 -0.706 RESID 131 (K): CB 31.232 31.232 32.112 -0.880 RESID 131 (K): H 8.281 8.281 7.908 0.373 RESID 132 (K): N 118.743 118.743 118.493 0.250 RESID 132 (K): C 177.482 177.482 177.779 -0.297 RESID 132 (K): CA 58.492 58.492 58.553 -0.061 RESID 132 (K): CB 31.232 31.232 32.275 -1.043 RESID 132 (K): H 7.317 7.317 7.638 -0.321 RESID 133 (K): N 117.093 117.093 117.127 -0.034 RESID 133 (K): C 174.614 174.614 176.127 -1.513 RESID 133 (K): CA 54.780 54.780 55.902 -1.122 RESID 133 (K): CB 32.182 32.182 33.044 -0.862 RESID 133 (K): H 7.327 7.327 7.679 -0.352 RESID 134 (N): N 113.012 113.012 115.608 -2.596 RESID 134 (N): C 173.965 173.965 173.471 0.494 RESID 134 (N): CA 54.296 54.296 54.553 -0.257 RESID 134 (N): CB 36.175 36.175 37.340 -1.165 RESID 134 (N): H 7.938 7.938 7.935 0.003 RESID 135 (Y): N 115.725 115.725 119.536 -3.811 RESID 135 (Y): C 176.342 176.342 175.365 0.977 RESID 135 (Y): CA 55.668 55.668 57.812 -2.144 RESID 135 (Y): CB 41.563 41.563 39.447 2.116 RESID 135 (Y): H 7.741 7.741 8.294 -0.553 RESID 136 (K): N 122.641 122.641 125.471 -2.830 RESID 136 (K): C 173.475 173.475 174.785 -1.310 RESID 136 (K): CA 54.901 54.901 54.789 0.112 RESID 136 (K): CB 34.718 34.718 36.208 -1.490 RESID 136 (K): H 9.296 9.296 8.788 0.508 RESID 137 (L): N 127.284 127.284 123.420 3.864 RESID 137 (L): C 175.423 175.423 176.536 -1.113 RESID 137 (L): CA 53.126 53.126 53.050 0.076 RESID 137 (L): CB 45.746 45.746 41.854 3.892 RESID 137 (L): H 8.776 8.776 8.461 0.315 RESID 138 (N): N 125.818 125.818 119.343 6.475 RESID 138 (N): C 174.933 174.933 175.125 -0.192 RESID 138 (N): CA 52.117 52.117 52.211 -0.094 RESID 138 (N): CB 37.506 37.506 41.730 -4.224 RESID 138 (N): H 8.811 8.811 8.142 0.669 RESID 139 (Q): N 116.861 116.861 119.720 -2.859 RESID 139 (Q): CA 56.838 56.838 58.219 -1.381 RESID 139 (Q): CB 25.717 25.717 28.733 -3.016 RESID 139 (Q): H 9.220 9.220 8.929 0.291 RESID 140 (Y): N 120.600 120.600 119.671 0.929 RESID 140 (Y): CA 56.757 56.757 57.895 -1.138 RESID 140 (Y): CB 37.570 37.570 38.138 -0.568 RESID 140 (Y): H 8.549 8.549 7.805 0.744 RESID 141 (G): N 105.986 105.986 108.016 -2.030 RESID 141 (G): CA 43.844 43.844 44.407 -0.563 RESID 141 (G): H 7.186 7.186 7.898 -0.712 RESID 142 (L): N 120.038 120.038 116.914 3.124 RESID 142 (L): C 173.340 173.340 176.031 -2.691 RESID 142 (L): CA 52.520 52.520 53.329 -0.809 RESID 142 (L): CB 44.351 44.351 43.293 1.058 RESID 142 (L): H 7.539 7.539 8.336 -0.797 RESID 143 (F): N 124.229 124.229 120.317 3.912 RESID 143 (F): C 173.977 173.977 175.234 -1.257 RESID 143 (F): CA 52.641 52.641 55.193 -2.551 RESID 143 (F): CB 44.668 44.668 40.257 4.412 RESID 143 (F): H 9.084 9.084 8.927 0.157 RESID 144 (K): N 127.858 127.858 123.092 4.766 RESID 144 (K): C 175.092 175.092 176.702 -1.610 RESID 144 (K): CA 58.856 58.856 54.345 4.511 RESID 144 (K): CB 38.584 38.584 34.759 3.825 RESID 144 (K): H 9.281 9.281 8.958 0.323 RESID 145 (N): N 128.188 128.188 125.711 2.477 RESID 145 (N): C 175.779 175.779 175.030 0.749 RESID 145 (N): CA 57.726 57.726 54.662 3.064 RESID 145 (N): CB 34.654 34.654 37.351 -2.697 RESID 145 (N): H 9.205 9.205 9.341 -0.136 RESID 146 (Q): N 129.655 129.655 112.804 16.851 RESID 146 (Q): C 175.399 175.399 174.258 1.141 RESID 146 (Q): CA 58.815 58.815 57.292 1.523 RESID 146 (Q): CB 32.626 32.626 28.233 4.393 RESID 146 (Q): H 8.983 8.983 8.678 0.305 RESID 147 (T): N 117.936 117.936 115.895 2.041 RESID 147 (T): C 173.254 173.254 173.386 -0.132 RESID 147 (T): CA 61.721 61.721 61.556 0.165 RESID 147 (T): CB 70.274 70.274 69.437 0.837 RESID 147 (T): H 8.029 8.029 7.827 0.202 RESID 148 (L): N 130.681 130.681 131.035 -0.354 RESID 148 (L): CA 55.466 55.466 55.415 0.051 RESID 148 (L): CB 41.689 41.689 42.872 -1.183 RESID 148 (L): H 8.635 8.635 8.914 -0.279 RESID 149 (V): N 130.803 130.803 128.748 2.055 RESID 149 (V): CA 59.178 59.178 58.051 1.127 RESID 149 (V): CB 31.675 31.675 35.658 -3.983 RESID 149 (V): H 8.968 8.968 9.244 -0.276 RESID 151 (L): N 124.290 124.290 117.988 6.302 RESID 151 (L): CA 54.013 54.013 53.602 0.411 RESID 151 (L): CB 44.098 44.098 39.176 4.922 RESID 151 (L): H 7.872 7.872 8.352 -0.480 RESID 153 (I): N 114.943 114.943 121.768 -6.825 RESID 153 (I): C 175.877 175.877 175.281 0.596 RESID 153 (I): CA 58.694 58.694 58.652 0.042 RESID 153 (I): CB 41.689 41.689 40.386 1.303 RESID 153 (I): H 7.125 7.125 7.627 -0.502 RESID 154 (T): N 111.766 111.766 110.967 0.799 RESID 154 (T): C 174.945 174.945 174.541 0.404 RESID 154 (T): CA 62.124 62.124 63.440 -1.316 RESID 154 (T): CB 70.718 70.718 69.475 1.243 RESID 154 (T): H 9.286 9.286 8.367 0.919 RESID 155 (T): N 111.766 111.766 114.289 -2.523 RESID 155 (T): CA 58.936 58.936 60.442 -1.506 RESID 155 (T): CB 72.683 72.683 71.252 1.431 RESID 155 (T): H 7.645 7.645 7.384 0.261 RESID 157 (K): N 119.464 119.464 119.064 0.400 RESID 157 (K): C 178.781 178.781 178.580 0.201 RESID 157 (K): CA 60.026 60.026 59.638 0.388 RESID 157 (K): CB 31.422 31.422 31.820 -0.398 RESID 157 (K): H 8.175 8.175 8.192 -0.017 RESID 158 (E): N 118.340 118.340 118.398 -0.058 RESID 158 (E): C 178.867 178.867 179.175 -0.308 RESID 158 (E): CA 58.492 58.492 58.813 -0.321 RESID 158 (E): CB 29.330 29.330 28.530 0.800 RESID 158 (E): H 7.519 7.519 8.135 -0.616 RESID 159 (L): N 120.710 120.710 121.731 -1.021 RESID 159 (L): C 176.526 176.526 178.528 -2.002 RESID 159 (L): CA 58.170 58.170 58.179 -0.009 RESID 159 (L): CB 39.915 39.915 41.693 -1.778 RESID 159 (L): H 7.524 7.524 7.990 -0.466 RESID 160 (I): N 118.217 118.217 118.580 -0.363 RESID 160 (I): C 177.213 177.213 177.971 -0.758 RESID 160 (I): CA 65.030 65.030 65.520 -0.490 RESID 160 (I): CB 37.506 37.506 37.197 0.309 RESID 160 (I): H 7.741 7.741 7.959 -0.218 RESID 161 (K): N 118.450 118.450 119.979 -1.529 RESID 161 (K): C 180.999 180.999 179.829 1.170 RESID 161 (K): CA 58.815 58.815 59.558 -0.743 RESID 161 (K): CB 30.978 30.978 32.201 -1.223 RESID 161 (K): H 7.382 7.382 8.014 -0.632 RESID 162 (E): N 121.846 121.846 120.840 1.006 RESID 162 (E): C 178.818 178.818 178.385 0.433 RESID 162 (E): CA 58.049 58.049 58.724 -0.675 RESID 162 (E): CB 27.936 27.936 29.352 -1.417 RESID 162 (E): H 8.210 8.210 7.820 0.390 RESID 163 (L): N 116.751 116.751 115.068 1.683 RESID 163 (L): C 176.784 176.784 177.342 -0.558 RESID 163 (L): CA 55.022 55.022 55.362 -0.340 RESID 163 (L): CB 41.309 41.309 42.000 -0.691 RESID 163 (L): H 7.796 7.796 7.527 0.269 RESID 164 (G): N 104.849 104.849 105.335 -0.486 RESID 164 (G): C 174.492 174.492 174.124 0.368 RESID 164 (G): CA 44.732 44.732 45.329 -0.597 RESID 164 (G): H 7.589 7.589 7.531 0.058 RESID 165 (F): N 118.902 118.902 118.898 0.004 RESID 165 (F): CA 55.668 55.668 56.431 -0.763 RESID 165 (F): CB 40.485 40.485 42.286 -1.801 RESID 165 (F): H 7.251 7.251 7.698 -0.447 RESID 166 (T): N 117.093 117.093 115.756 1.337 RESID 166 (T): CA 62.245 62.245 60.448 1.797 RESID 166 (T): CB 69.323 69.323 69.410 -0.087 RESID 166 (T): H 8.407 8.407 8.306 0.101 RESID 168 (R): N 127.431 127.431 120.332 7.099 RESID 168 (R): CA 52.238 52.238 54.611 -2.373 RESID 168 (R): CB 31.992 31.992 32.843 -0.851 RESID 168 (R): H 7.160 7.160 8.501 -1.341 RESID 171 (K): N 113.574 113.574 113.249 0.325 RESID 171 (K): C 176.416 176.416 176.841 -0.425 RESID 171 (K): CA 57.605 57.605 57.182 0.423 RESID 171 (K): CB 31.929 31.929 30.855 1.074 RESID 171 (K): H 8.210 8.210 8.203 0.007 RESID 172 (K): N 117.313 117.313 119.917 -2.604 RESID 172 (K): C 175.717 175.717 176.775 -1.058 RESID 172 (K): CA 54.175 54.175 55.856 -1.681 RESID 172 (K): CB 31.612 31.612 32.868 -1.256 RESID 172 (K): H 7.761 7.761 7.683 0.078 RESID 173 (R): N 122.056 122.056 120.336 1.720 RESID 173 (R): C 172.850 172.850 174.350 -1.500 RESID 173 (R): CA 56.878 56.878 56.354 0.524 RESID 173 (R): CB 28.506 28.506 28.546 -0.040 RESID 173 (R): H 6.885 6.885 7.874 -0.989 N HA C CA CB H RESID 3 (T): -1.321 ----- 0.588 0.088 0.254 0.325 RESID 4 (L): -0.900 ----- 0.035 -0.374 -2.508 -0.424 RESID 5 (I): -1.815 ----- 0.541 -1.241 -0.445 -0.379 RESID 6 (Q): 2.201 ----- 0.240 -0.895 0.424 0.060 RESID 7 (G): 0.499 ----- -1.220 -0.204 ----- 0.427 RESID 8 (K): -1.702 ----- 1.053 0.683 -0.802 0.667 RESID 9 (K): 1.037 ----- 0.547 0.409 -1.028 -0.342 RESID 10 (I): 0.516 ----- -0.425 -1.471 -1.880 -0.746 RESID 11 (V): -0.176 ----- -0.830 0.486 -0.477 -0.612 RESID 12 (N): -0.820 ----- -0.231 -0.388 -0.685 -0.528 RESID 13 (H): -0.568 ----- -0.049 0.917 0.578 -0.531 RESID 14 (L): -2.686 ----- 0.919 -1.579 -0.653 -0.315 RESID 15 (R): 1.284 ----- -1.895 1.121 -1.311 -0.353 RESID 16 (S): -6.564 ----- 0.957 -3.116 -0.055 -0.492 RESID 17 (R): 0.978 ----- 0.593 1.313 1.421 -0.501 RESID 18 (L): -3.365 ----- 2.171 0.420 -3.737 0.899 RESID 19 (A): -0.158 ----- -0.963 -0.772 0.658 -0.269 RESID 20 (F): -4.560 ----- -1.307 0.877 -0.910 -0.317 RESID 21 (E): -0.351 ----- -0.420 0.070 -0.401 -1.412 RESID 22 (Y): -0.807 ----- 0.184 -0.800 -0.402 -0.377 RESID 23 (N): 1.962 ----- 0.305 -0.742 -1.263 -0.302 RESID 24 (G): 1.905 ----- -0.101 0.025 ----- 0.370 RESID 25 (Q): -0.131 ----- -1.229 -1.271 0.609 -0.254 RESID 26 (L): -0.446 ----- -0.216 -0.457 -1.619 -0.200 RESID 27 (I): 3.615 ----- 0.936 -0.413 -2.572 -0.048 RESID 28 (K): -1.307 ----- 1.156 2.015 -1.483 -0.202 RESID 29 (I): 4.501 ----- 1.545 -0.206 -2.593 -0.586 RESID 30 (L): 6.975 ----- 0.684 1.275 -4.773 0.589 RESID 31 (S): 1.426 ----- 1.698 0.415 -1.217 -0.295 RESID 32 (K): -2.862 ----- -0.827 -1.040 -2.084 -0.217 RESID 33 (N): 3.499 ----- -2.004 -1.049 -2.649 0.111 RESID 34 (I): 0.302 ----- 1.517 0.076 -2.839 -0.352 RESID 35 (V): 2.911 ----- 0.878 -0.362 -0.754 0.566 RESID 36 (A): 0.294 ----- 0.882 0.692 -0.967 0.084 RESID 37 (V): -4.767 ----- -1.762 0.411 -1.289 -0.356 RESID 38 (G): -0.642 ----- -2.428 -0.147 ----- -0.822 RESID 39 (S): 0.972 ----- -0.860 -0.146 -0.897 0.827 RESID 40 (L): 1.425 ----- 1.689 0.246 -0.267 0.856 RESID 41 (R): 4.501 ----- -0.155 0.286 -1.636 -0.961 RESID 42 (R): -1.808 ----- -3.074 0.187 -1.794 -0.425 RESID 43 (E): -3.897 ----- 1.092 -0.892 -1.979 -0.442 RESID 44 (E): -1.522 ----- -1.152 -0.414 -1.993 -1.217 RESID 45 (K): -0.856 ----- 2.343 2.129 -1.565 -0.288 RESID 46 (M): -2.104 ----- ----- -1.256 -2.077 -0.113 RESID 47 (L): -1.035 ----- ----- -1.205 1.069 0.288 RESID 49 (D): -0.402 ----- -1.039 -1.509 -1.834 0.184 RESID 50 (V): 2.148 ----- -0.714 1.576 -0.511 -0.255 RESID 51 (D): 2.035 ----- -0.583 -0.814 -0.927 -0.027 RESID 52 (L): 1.348 ----- -0.565 -0.807 -3.017 -0.143 RESID 53 (L): -0.418 ----- ----- 1.811 -2.513 0.239 RESID 54 (I): -5.332 ----- ----- -4.031 -7.555 -0.379 RESID 58 (E): -2.455 ----- ----- -0.754 -1.214 -0.648 RESID 61 (L): -4.466 ----- -0.051 -2.714 -0.808 -0.438 RESID 62 (L): 0.517 ----- -0.884 0.358 -1.202 -0.894 RESID 63 (K): -1.492 ----- -2.363 -1.470 -1.905 0.161 RESID 64 (H): -0.473 ----- ----- 0.604 2.174 -0.083 RESID 65 (V): -0.906 ----- ----- 3.428 -2.571 -0.450 RESID 68 (N): -5.854 ----- 0.974 -1.341 0.746 -1.303 RESID 69 (I): -0.110 ----- -1.108 -1.517 -0.346 -1.176 RESID 70 (R): -1.451 ----- 0.511 -1.286 -2.493 -0.380 RESID 71 (I): -1.144 ----- -0.039 0.170 -2.839 -1.374 RESID 72 (K): 3.633 ----- 1.522 2.405 0.385 -0.089 RESID 73 (G): 3.634 ----- 0.886 0.639 ----- 0.511 RESID 74 (L): 2.080 ----- 2.270 -0.589 -1.042 0.137 RESID 75 (S): 4.420 ----- 0.198 0.291 -1.833 0.736 RESID 76 (F): 1.223 ----- 0.176 -0.551 -0.356 -0.349 RESID 77 (S): -0.828 ----- 1.002 -0.756 -0.569 0.083 RESID 78 (V): 0.509 ----- ----- 1.841 -2.821 0.623 RESID 79 (K): 0.484 ----- ----- 1.656 -2.467 0.112 RESID 82 (G): 4.208 ----- -2.977 -2.599 ----- -0.366 RESID 83 (E): -3.967 ----- 0.750 1.369 -0.031 -0.072 RESID 84 (R): -5.467 ----- 0.615 -1.729 1.963 0.358 RESID 85 (K): -2.178 ----- 0.458 -0.933 -0.258 -0.781 RESID 86 (C): 1.445 ----- -1.486 -2.350 -0.179 -0.261 RESID 87 (V): 0.267 ----- 0.942 1.427 -0.444 -0.325 RESID 88 (L): 3.822 ----- 0.839 -0.094 -1.345 0.749 RESID 89 (F): 2.255 ----- 0.702 -0.328 -2.542 0.200 RESID 90 (I): 1.574 ----- -1.267 -1.246 1.114 0.136 RESID 91 (E): -0.528 ----- 0.443 -0.171 -2.939 -0.786 RESID 92 (W): 2.894 ----- -1.412 1.149 1.219 1.282 RESID 93 (E): 2.326 ----- -0.396 -0.618 -3.156 -0.158 RESID 94 (K): -4.034 ----- -0.870 -0.083 -2.620 -0.093 RESID 95 (K): 1.772 ----- -1.021 -2.068 -0.046 0.241 RESID 96 (T): -0.015 ----- 0.397 -0.288 -1.749 -0.707 RESID 97 (Y): -1.122 ----- -0.440 -0.661 -2.088 -0.157 RESID 98 (Q): -0.504 ----- -0.531 -0.417 -0.707 -0.119 RESID 99 (L): 1.688 ----- -0.303 -0.984 -1.055 0.193 RESID 100 (D): -3.159 ----- -1.542 -3.076 -3.796 0.022 RESID 101 (L): -6.052 ----- -0.153 -2.006 -1.377 -0.669 RESID 102 (F): -7.204 ----- 1.518 -1.582 -0.724 -1.128 RESID 103 (T): -9.788 ----- 1.721 -2.542 2.151 -0.455 RESID 104 (A): -6.452 ----- 0.813 0.305 -0.246 -0.574 RESID 105 (L): 1.366 ----- 0.318 -1.059 -1.458 0.058 RESID 106 (A): -0.342 ----- 2.135 1.403 -1.671 -0.296 RESID 107 (E): 1.093 ----- 0.788 0.762 -1.312 0.922 RESID 108 (E): -2.344 ----- ----- -0.905 0.815 -0.180 RESID 109 (K): -1.803 ----- ----- 1.642 0.004 0.010 RESID 111 (Y): -4.134 ----- 1.856 -2.578 -2.008 -2.081 RESID 112 (A): 3.131 ----- -0.225 -0.518 -0.150 0.500 RESID 113 (I): -0.513 ----- 0.876 2.236 -0.548 1.096 RESID 114 (F): 0.654 ----- 0.216 1.556 0.937 -0.912 RESID 115 (H): -0.937 ----- 0.249 -0.318 1.813 -0.418 RESID 116 (F): -5.976 ----- 1.368 -0.274 -1.506 0.549 RESID 117 (T): 5.949 ----- -2.944 1.559 -31.872 -0.947 RESID 118 (G): -1.954 ----- ----- 1.821 ----- -1.199 RESID 121 (S): -4.487 ----- 0.300 -1.401 ----- -0.066 RESID 122 (Y): 2.991 ----- -0.818 -1.484 0.429 -1.235 RESID 123 (L): -1.613 ----- 0.680 0.307 -0.919 0.282 RESID 124 (I): -1.281 ----- 1.030 -0.297 -0.286 0.018 RESID 125 (R): 0.871 ----- 1.073 -0.283 -0.722 -1.071 RESID 126 (I): 1.578 ----- 0.531 -2.313 -1.638 -0.332 RESID 127 (R): -1.070 ----- 1.068 0.287 -0.644 0.625 RESID 128 (A): 2.430 ----- 0.928 0.116 -1.104 -0.247 RESID 129 (A): 0.033 ----- 1.642 -0.282 -1.232 -0.428 RESID 130 (L): 0.738 ----- 1.041 -0.030 -1.347 -0.386 RESID 131 (K): 2.049 ----- 0.800 -0.706 -0.880 0.373 RESID 132 (K): 0.250 ----- -0.297 -0.061 -1.043 -0.321 RESID 133 (K): -0.034 ----- -1.513 -1.122 -0.862 -0.352 RESID 134 (N): -2.596 ----- 0.494 -0.257 -1.165 0.003 RESID 135 (Y): -3.811 ----- 0.977 -2.144 2.116 -0.553 RESID 136 (K): -2.830 ----- -1.310 0.112 -1.490 0.508 RESID 137 (L): 3.864 ----- -1.113 0.076 3.892 0.315 RESID 138 (N): 6.475 ----- -0.192 -0.094 -4.224 0.669 RESID 139 (Q): -2.859 ----- ----- -1.381 -3.016 0.291 RESID 140 (Y): 0.929 ----- ----- -1.138 -0.568 0.744 RESID 141 (G): -2.030 ----- ----- -0.563 ----- -0.712 RESID 142 (L): 3.124 ----- -2.691 -0.809 1.058 -0.797 RESID 143 (F): 3.912 ----- -1.257 -2.551 4.412 0.157 RESID 144 (K): 4.766 ----- -1.610 4.511 3.825 0.323 RESID 145 (N): 2.477 ----- 0.749 3.064 -2.697 -0.136 RESID 146 (Q): 16.851 ----- 1.141 1.523 4.393 0.305 RESID 147 (T): 2.041 ----- -0.132 0.165 0.837 0.202 RESID 148 (L): -0.354 ----- ----- 0.051 -1.183 -0.279 RESID 149 (V): 2.055 ----- ----- 1.127 -3.983 -0.276 RESID 151 (L): 6.302 ----- ----- 0.411 4.922 -0.480 RESID 153 (I): -6.825 ----- 0.596 0.042 1.303 -0.502 RESID 154 (T): 0.799 ----- 0.404 -1.316 1.243 0.919 RESID 155 (T): -2.523 ----- ----- -1.506 1.431 0.261 RESID 157 (K): 0.400 ----- 0.201 0.388 -0.398 -0.017 RESID 158 (E): -0.058 ----- -0.308 -0.321 0.800 -0.616 RESID 159 (L): -1.021 ----- -2.002 -0.009 -1.778 -0.466 RESID 160 (I): -0.363 ----- -0.758 -0.490 0.309 -0.218 RESID 161 (K): -1.529 ----- 1.170 -0.743 -1.223 -0.632 RESID 162 (E): 1.006 ----- 0.433 -0.675 -1.417 0.390 RESID 163 (L): 1.683 ----- -0.558 -0.340 -0.691 0.269 RESID 164 (G): -0.486 ----- 0.368 -0.597 ----- 0.058 RESID 165 (F): 0.004 ----- ----- -0.763 -1.801 -0.447 RESID 166 (T): 1.337 ----- ----- 1.797 -0.087 0.101 RESID 168 (R): 7.099 ----- ----- -2.373 -0.851 -1.341 RESID 171 (K): 0.325 ----- -0.425 0.423 1.074 0.007 RESID 172 (K): -2.604 ----- -1.058 -1.681 -1.256 0.078 RESID 173 (R): 1.720 ----- -1.500 0.524 -0.040 -0.989 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 153 Average Difference: 0.015 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 131 Average Difference: -0.006 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 153 Average Difference: 0.237 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 3.275 ppm Count: 144 Average Difference: 1.024 +/- 3.121 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 153 Average Difference: 0.164 +/- 0.568 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 122.200 0.612 RESID 2 (L): C 175.742 175.742 176.100 -0.358 RESID 2 (L): CA 54.134 54.134 53.787 0.347 RESID 2 (L): CB 42.842 42.842 45.028 -2.186 RESID 2 (L): H 8.756 8.756 8.559 0.197 RESID 3 (T): N 113.000 113.000 111.323 1.677 RESID 3 (T): C 175.938 175.938 175.678 0.260 RESID 3 (T): CA 60.550 60.550 59.941 0.609 RESID 3 (T): CB 70.781 70.781 70.553 0.228 RESID 3 (T): H 8.428 8.428 8.115 0.313 RESID 4 (L): N 122.531 122.531 122.970 -0.439 RESID 4 (L): C 178.463 178.463 178.451 0.012 RESID 4 (L): CA 58.129 58.129 58.405 -0.276 RESID 4 (L): CB 39.534 39.534 42.058 -2.524 RESID 4 (L): H 7.731 7.731 8.200 -0.469 RESID 5 (I): N 115.505 115.505 116.116 -0.611 RESID 5 (I): C 178.573 178.573 177.898 0.675 RESID 5 (I): CA 63.738 63.738 64.416 -0.678 RESID 5 (I): CB 36.872 36.872 37.346 -0.474 RESID 5 (I): H 7.645 7.645 7.926 -0.281 RESID 6 (Q): N 121.626 121.626 119.504 2.122 RESID 6 (Q): C 179.014 179.014 178.773 0.241 RESID 6 (Q): CA 58.331 58.331 59.081 -0.750 RESID 6 (Q): CB 28.189 28.189 27.807 0.382 RESID 6 (Q): H 7.645 7.645 7.681 -0.036 RESID 7 (G): N 107.684 107.684 106.764 0.920 RESID 7 (G): C 174.749 174.749 176.259 -1.510 RESID 7 (G): CA 46.790 46.790 47.040 -0.250 RESID 7 (G): H 8.660 8.660 8.080 0.580 RESID 8 (K): N 120.942 120.942 122.415 -1.473 RESID 8 (K): C 179.455 179.455 178.763 0.692 RESID 8 (K): CA 59.905 59.905 59.288 0.617 RESID 8 (K): CB 31.422 31.422 31.970 -0.548 RESID 8 (K): H 8.518 8.518 7.452 1.066 RESID 9 (K): N 120.710 120.710 119.835 0.875 RESID 9 (K): C 179.823 179.823 179.344 0.479 RESID 9 (K): CA 59.622 59.622 59.198 0.424 RESID 9 (K): CB 31.295 31.295 32.327 -1.032 RESID 9 (K): H 7.731 7.731 8.061 -0.330 RESID 10 (I): N 121.345 121.345 120.396 0.949 RESID 10 (I): C 177.789 177.789 178.363 -0.574 RESID 10 (I): CA 64.465 64.465 65.888 -1.423 RESID 10 (I): CB 36.365 36.365 38.226 -1.861 RESID 10 (I): H 7.711 7.711 8.260 -0.549 RESID 11 (V): N 120.258 120.258 119.859 0.399 RESID 11 (V): C 177.372 177.372 177.722 -0.350 RESID 11 (V): CA 67.451 67.451 67.189 0.262 RESID 11 (V): CB 30.534 30.534 31.607 -1.073 RESID 11 (V): H 7.918 7.918 8.413 -0.495 RESID 12 (N): N 116.971 116.971 117.700 -0.729 RESID 12 (N): C 177.445 177.445 177.292 0.153 RESID 12 (N): CA 56.112 56.112 56.662 -0.550 RESID 12 (N): CB 37.633 37.633 38.583 -0.950 RESID 12 (N): H 7.993 7.993 8.649 -0.656 RESID 13 (H): N 120.258 120.258 119.891 0.367 RESID 13 (H): C 177.862 177.862 178.211 -0.349 RESID 13 (H): CA 59.098 59.098 58.336 0.762 RESID 13 (H): CB 31.232 31.232 30.418 0.814 RESID 13 (H): H 7.741 7.741 8.247 -0.506 RESID 14 (L): N 116.641 116.641 120.067 -3.426 RESID 14 (L): C 179.186 179.186 178.131 1.055 RESID 14 (L): CA 56.757 56.757 58.258 -1.501 RESID 14 (L): CB 41.119 41.119 41.701 -0.582 RESID 14 (L): H 8.221 8.221 8.515 -0.294 RESID 15 (R): N 115.957 115.957 114.700 1.257 RESID 15 (R): C 176.330 176.330 178.178 -1.848 RESID 15 (R): CA 59.703 59.703 58.552 1.151 RESID 15 (R): CB 29.077 29.077 30.381 -1.304 RESID 15 (R): H 7.968 7.968 8.389 -0.421 RESID 16 (S): N 109.395 109.395 115.854 -6.459 RESID 16 (S): C 176.024 176.024 175.124 0.900 RESID 16 (S): CA 57.282 57.282 60.389 -3.107 RESID 16 (S): CB 63.683 63.683 63.803 -0.120 RESID 16 (S): H 6.963 6.963 7.486 -0.523 RESID 17 (R): N 122.775 122.775 121.849 0.926 RESID 17 (R): C 174.590 174.590 174.003 0.587 RESID 17 (R): CA 56.273 56.273 54.971 1.302 RESID 17 (R): CB 31.802 31.802 30.367 1.435 RESID 17 (R): H 7.781 7.781 8.400 -0.619 RESID 18 (L): N 122.421 122.421 125.794 -3.373 RESID 18 (L): C 176.281 176.281 174.096 2.185 RESID 18 (L): CA 54.780 54.780 54.394 0.386 RESID 18 (L): CB 43.211 43.211 46.985 -3.774 RESID 18 (L): H 8.650 8.650 7.725 0.925 RESID 19 (A): N 126.441 126.441 126.470 -0.029 RESID 19 (A): C 173.904 173.904 174.836 -0.932 RESID 19 (A): CA 50.866 50.866 51.697 -0.831 RESID 19 (A): CB 22.865 22.865 22.250 0.615 RESID 19 (A): H 8.609 8.609 8.937 -0.328 RESID 20 (F): N 114.600 114.600 119.426 -4.826 RESID 20 (F): C 172.592 172.592 173.929 -1.337 RESID 20 (F): CA 55.789 55.789 54.895 0.894 RESID 20 (F): CB 41.689 41.689 42.546 -0.857 RESID 20 (F): H 8.801 8.801 9.096 -0.295 RESID 21 (E): N 122.873 122.873 123.970 -1.097 RESID 21 (E): C 174.872 174.872 175.230 -0.358 RESID 21 (E): CA 55.062 55.062 55.056 0.006 RESID 21 (E): CB 30.725 30.725 30.969 -0.244 RESID 21 (E): H 7.847 7.847 9.175 -1.328 RESID 22 (Y): N 126.270 126.270 126.617 -0.347 RESID 22 (Y): C 174.872 174.872 174.703 0.169 RESID 22 (Y): CA 55.748 55.748 56.526 -0.778 RESID 22 (Y): CB 40.105 40.105 41.039 -0.934 RESID 22 (Y): H 8.806 8.806 9.174 -0.368 RESID 23 (N): N 128.420 128.420 125.497 2.923 RESID 23 (N): C 175.435 175.435 175.061 0.374 RESID 23 (N): CA 53.005 53.005 53.594 -0.589 RESID 23 (N): CB 36.365 36.365 37.848 -1.483 RESID 23 (N): H 8.943 8.943 9.078 -0.135 RESID 24 (G): N 104.067 104.067 102.212 1.855 RESID 24 (G): C 173.707 173.707 173.855 -0.148 RESID 24 (G): CA 44.934 44.934 44.916 0.018 RESID 24 (G): H 8.534 8.534 8.098 0.436 RESID 25 (Q): N 120.038 120.038 120.041 -0.003 RESID 25 (Q): C 173.744 173.744 174.887 -1.143 RESID 25 (Q): CA 53.327 53.327 54.530 -1.203 RESID 25 (Q): CB 30.661 30.661 30.131 0.530 RESID 25 (Q): H 7.595 7.595 7.808 -0.213 RESID 26 (L): N 124.681 124.681 124.926 -0.245 RESID 26 (L): C 175.987 175.987 175.932 0.055 RESID 26 (L): CA 54.013 54.013 54.366 -0.353 RESID 26 (L): CB 40.865 40.865 42.636 -1.771 RESID 26 (L): H 8.382 8.382 8.660 -0.278 RESID 27 (I): N 130.779 130.779 126.915 3.864 RESID 27 (I): C 175.215 175.215 174.436 0.779 RESID 27 (I): CA 59.259 59.259 59.539 -0.280 RESID 27 (I): CB 35.732 35.732 37.618 -1.886 RESID 27 (I): H 8.882 8.882 8.895 -0.013 RESID 28 (K): N 126.160 126.160 127.634 -1.474 RESID 28 (K): C 176.771 176.771 175.702 1.069 RESID 28 (K): CA 56.838 56.838 55.024 1.814 RESID 28 (K): CB 31.739 31.739 32.997 -1.258 RESID 28 (K): H 8.165 8.165 8.336 -0.171 RESID 29 (I): N 126.380 126.380 122.208 4.172 RESID 29 (I): C 175.877 175.877 174.352 1.525 RESID 29 (I): CA 60.308 60.308 60.530 -0.222 RESID 29 (I): CB 37.063 37.063 39.560 -2.497 RESID 29 (I): H 8.019 8.019 8.658 -0.639 RESID 30 (L): N 129.215 129.215 122.182 7.033 RESID 30 (L): C 178.867 178.867 178.173 0.694 RESID 30 (L): CA 54.619 54.619 53.322 1.298 RESID 30 (L): CB 40.865 40.865 45.463 -4.598 RESID 30 (L): H 8.917 8.917 8.322 0.595 RESID 31 (S): N 117.997 117.997 115.764 2.233 RESID 31 (S): C 177.396 177.396 175.512 1.884 RESID 31 (S): CA 61.236 61.236 60.835 0.401 RESID 31 (S): CB 62.035 62.035 63.191 -1.157 RESID 31 (S): H 8.594 8.594 8.815 -0.221 RESID 32 (K): N 116.189 116.189 118.494 -2.305 RESID 32 (K): C 176.244 176.244 176.964 -0.720 RESID 32 (K): CA 57.403 57.403 58.232 -0.829 RESID 32 (K): CB 30.281 30.281 32.290 -2.009 RESID 32 (K): H 8.029 8.029 8.188 -0.159 RESID 33 (N): N 119.061 119.061 115.382 3.679 RESID 33 (N): C 172.384 172.384 174.488 -2.104 RESID 33 (N): CA 52.157 52.157 53.905 -1.748 RESID 33 (N): CB 38.267 38.267 41.375 -3.108 RESID 33 (N): H 7.902 7.902 7.805 0.097 RESID 34 (I): N 120.038 120.038 120.051 -0.013 RESID 34 (I): C 175.607 175.607 174.089 1.518 RESID 34 (I): CA 60.550 60.550 60.422 0.128 RESID 34 (I): CB 38.964 38.964 41.801 -2.837 RESID 34 (I): H 7.443 7.443 7.810 -0.367 RESID 35 (V): N 129.435 129.435 126.132 3.303 RESID 35 (V): C 175.386 175.386 174.397 0.989 RESID 35 (V): CA 60.026 60.026 60.377 -0.351 RESID 35 (V): CB 34.781 34.781 35.890 -1.109 RESID 35 (V): H 9.533 9.533 8.888 0.645 RESID 36 (A): N 130.571 130.571 129.677 0.894 RESID 36 (A): C 177.347 177.347 176.314 1.033 RESID 36 (A): CA 52.399 52.399 52.154 0.244 RESID 36 (A): CB 17.858 17.858 18.735 -0.877 RESID 36 (A): H 8.665 8.665 8.396 0.269 RESID 37 (V): N 115.395 115.395 119.936 -4.541 RESID 37 (V): C 174.455 174.455 175.770 -1.315 RESID 37 (V): CA 59.380 59.380 59.204 0.176 RESID 37 (V): CB 32.943 32.943 33.833 -0.890 RESID 37 (V): H 8.079 8.079 8.277 -0.198 RESID 38 (G): N 107.672 107.672 107.832 -0.160 RESID 38 (G): C 173.364 173.364 175.837 -2.473 RESID 38 (G): CA 46.185 46.185 46.544 -0.359 RESID 38 (G): H 7.579 7.579 8.200 -0.621 RESID 39 (S): N 121.052 121.052 119.663 1.389 RESID 39 (S): C 175.570 175.570 176.667 -1.097 RESID 39 (S): CA 61.801 61.801 61.499 0.302 RESID 39 (S): CB 62.478 62.478 63.454 -0.976 RESID 39 (S): H 8.953 8.953 8.108 0.845 RESID 40 (L): N 121.553 121.553 121.976 -0.423 RESID 40 (L): C 180.203 180.203 178.272 1.931 RESID 40 (L): CA 58.129 58.129 58.438 -0.309 RESID 40 (L): CB 41.753 41.753 41.835 -0.082 RESID 40 (L): H 8.195 8.195 7.370 0.825 RESID 41 (R): N 121.956 121.956 117.693 4.263 RESID 41 (R): C 177.323 177.323 178.130 -0.807 RESID 41 (R): CA 58.331 58.331 57.973 0.358 RESID 41 (R): CB 28.443 28.443 29.863 -1.420 RESID 41 (R): H 6.873 6.873 7.364 -0.491 RESID 42 (R): N 114.600 114.600 116.909 -2.309 RESID 42 (R): C 172.911 172.911 175.705 -2.794 RESID 42 (R): CA 57.242 57.242 56.977 0.265 RESID 42 (R): CB 29.140 29.140 31.038 -1.898 RESID 42 (R): H 7.438 7.438 8.061 -0.623 RESID 43 (E): N 113.354 113.354 117.455 -4.101 RESID 43 (E): C 175.999 175.999 175.707 0.292 RESID 43 (E): CA 56.556 56.556 57.316 -0.760 RESID 43 (E): CB 25.337 25.337 27.090 -1.753 RESID 43 (E): H 7.564 7.564 8.043 -0.479 RESID 44 (E): N 119.696 119.696 120.001 -0.305 RESID 44 (E): C 175.423 175.423 177.021 -1.598 RESID 44 (E): CA 56.838 56.838 56.806 0.032 RESID 44 (E): CB 28.696 28.696 30.140 -1.444 RESID 44 (E): H 7.261 7.261 8.412 -1.151 RESID 45 (K): N 117.435 117.435 118.013 -0.578 RESID 45 (K): C 177.715 177.715 175.238 2.477 RESID 45 (K): CA 59.219 59.219 57.015 2.204 RESID 45 (K): CB 32.119 32.119 33.779 -1.659 RESID 45 (K): H 7.938 7.938 8.123 -0.185 RESID 46 (M): N 115.847 115.847 118.168 -2.321 RESID 46 (M): CA 52.520 52.520 53.674 -1.154 RESID 46 (M): CB 33.450 33.450 35.388 -1.938 RESID 46 (M): H 7.595 7.595 7.709 -0.114 RESID 47 (L): N 121.627 121.627 123.106 -1.479 RESID 47 (L): CA 53.126 53.126 54.272 -1.145 RESID 47 (L): CB 43.070 43.070 42.766 0.304 RESID 47 (L): H 9.220 9.220 9.071 0.149 RESID 49 (D): N 117.093 117.093 117.425 -0.332 RESID 49 (D): C 173.340 173.340 174.389 -1.049 RESID 49 (D): CA 51.794 51.794 53.429 -1.635 RESID 49 (D): CB 43.006 43.006 44.845 -1.839 RESID 49 (D): H 7.761 7.761 7.573 0.188 RESID 50 (V): N 119.012 119.012 115.881 3.131 RESID 50 (V): C 173.070 173.070 173.721 -0.651 RESID 50 (V): CA 61.842 61.842 60.189 1.653 RESID 50 (V): CB 32.563 32.563 33.745 -1.182 RESID 50 (V): H 8.089 8.089 8.434 -0.345 RESID 51 (D): N 127.064 127.064 124.658 2.406 RESID 51 (D): C 174.565 174.565 175.145 -0.580 RESID 51 (D): CA 52.157 52.157 52.761 -0.604 RESID 51 (D): CB 42.640 42.640 43.622 -0.982 RESID 51 (D): H 8.069 8.069 8.101 -0.032 RESID 52 (L): N 121.627 121.627 120.095 1.532 RESID 52 (L): C 174.063 174.063 174.540 -0.477 RESID 52 (L): CA 52.682 52.682 53.446 -0.764 RESID 52 (L): CB 44.351 44.351 47.334 -2.983 RESID 52 (L): H 8.852 8.852 8.912 -0.060 RESID 53 (L): N 123.093 123.093 123.442 -0.349 RESID 53 (L): CA 55.991 55.991 54.145 1.846 RESID 53 (L): CB 42.133 42.133 44.682 -2.549 RESID 53 (L): H 9.362 9.362 9.046 0.316 RESID 54 (I): N 123.777 123.777 129.280 -5.503 RESID 54 (I): CA 55.062 55.062 59.134 -4.072 RESID 54 (I): CB 33.070 33.070 40.336 -7.266 RESID 54 (I): H 8.907 8.907 9.216 -0.309 RESID 58 (E): N 114.710 114.710 118.403 -3.693 RESID 58 (E): CA 54.377 54.377 54.984 -0.607 RESID 58 (E): CB 31.422 31.422 31.902 -0.480 RESID 58 (E): H 6.716 6.716 7.843 -1.127 RESID 61 (L): N 115.957 115.957 120.682 -4.725 RESID 61 (L): C 178.512 178.512 178.201 0.311 RESID 61 (L): CA 54.780 54.780 57.261 -2.481 RESID 61 (L): CB 41.119 41.119 41.508 -0.389 RESID 61 (L): H 7.307 7.307 7.927 -0.620 RESID 62 (L): N 120.038 120.038 119.165 0.873 RESID 62 (L): C 177.874 177.874 178.778 -0.904 RESID 62 (L): CA 58.936 58.936 58.502 0.434 RESID 62 (L): CB 40.739 40.739 41.998 -1.260 RESID 62 (L): H 7.327 7.327 8.184 -0.857 RESID 63 (K): N 114.600 114.600 114.916 -0.316 RESID 63 (K): C 175.460 175.460 177.231 -1.771 RESID 63 (K): CA 57.564 57.564 58.420 -0.856 RESID 63 (K): CB 30.725 30.725 32.586 -1.861 RESID 63 (K): H 7.973 7.973 7.638 0.335 RESID 64 (H): N 115.273 115.273 115.254 0.019 RESID 64 (H): CA 56.112 56.112 54.773 1.339 RESID 64 (H): CB 32.436 32.436 30.267 2.169 RESID 64 (H): H 7.544 7.544 7.549 -0.005 RESID 65 (V): N 118.682 118.682 119.199 -0.517 RESID 65 (V): CA 66.038 66.038 63.062 2.976 RESID 65 (V): CB 30.027 30.027 32.394 -2.367 RESID 65 (V): H 6.787 6.787 7.204 -0.417 RESID 68 (N): N 112.108 112.108 118.265 -6.157 RESID 68 (N): C 174.884 174.884 173.924 0.960 RESID 68 (N): CA 51.027 51.027 52.334 -1.307 RESID 68 (N): CB 40.232 40.232 39.188 1.044 RESID 68 (N): H 7.009 7.009 8.285 -1.276 RESID 69 (I): N 123.325 123.325 123.767 -0.442 RESID 69 (I): C 174.394 174.394 175.341 -0.947 RESID 69 (I): CA 60.107 60.107 61.552 -1.445 RESID 69 (I): CB 38.267 38.267 38.488 -0.221 RESID 69 (I): H 7.150 7.150 8.085 -0.935 RESID 70 (R): N 126.722 126.722 127.750 -1.028 RESID 70 (R): C 174.590 174.590 174.466 0.124 RESID 70 (R): CA 53.247 53.247 53.883 -0.636 RESID 70 (R): CB 32.372 32.372 34.269 -1.897 RESID 70 (R): H 8.902 8.902 9.200 -0.298 RESID 71 (I): N 119.978 119.978 120.321 -0.343 RESID 71 (I): C 175.583 175.583 175.894 -0.311 RESID 71 (I): CA 59.824 59.824 59.799 0.025 RESID 71 (I): CB 37.760 37.760 40.274 -2.514 RESID 71 (I): H 7.491 7.491 8.835 -1.344 RESID 72 (K): N 128.530 128.530 125.874 2.656 RESID 72 (K): C 177.703 177.703 176.112 1.591 RESID 72 (K): CA 57.201 57.201 55.124 2.077 RESID 72 (K): CB 31.485 31.485 30.563 0.922 RESID 72 (K): H 8.523 8.523 8.378 0.145 RESID 73 (G): N 113.806 113.806 110.780 3.026 RESID 73 (G): C 173.781 173.781 172.889 0.892 RESID 73 (G): CA 45.822 45.822 45.089 0.733 RESID 73 (G): H 8.791 8.791 8.306 0.485 RESID 74 (L): N 120.490 120.490 118.103 2.387 RESID 74 (L): C 175.840 175.840 173.641 2.199 RESID 74 (L): CA 53.691 53.691 54.211 -0.520 RESID 74 (L): CB 44.161 44.161 44.717 -0.556 RESID 74 (L): H 7.393 7.393 7.269 0.124 RESID 75 (S): N 120.038 120.038 115.897 4.141 RESID 75 (S): C 173.205 173.205 173.130 0.075 RESID 75 (S): CA 57.887 57.887 57.441 0.446 RESID 75 (S): CB 63.049 63.049 64.695 -1.645 RESID 75 (S): H 8.917 8.917 8.127 0.790 RESID 76 (F): N 119.586 119.586 117.711 1.875 RESID 76 (F): C 173.536 173.536 173.677 -0.141 RESID 76 (F): CA 55.426 55.426 56.530 -1.104 RESID 76 (F): CB 42.006 42.006 41.872 0.134 RESID 76 (F): H 8.003 8.003 8.462 -0.459 RESID 77 (S): N 114.943 114.943 116.147 -1.204 RESID 77 (S): C 173.438 173.438 172.300 1.138 RESID 77 (S): CA 56.152 56.152 57.060 -0.908 RESID 77 (S): CB 65.204 65.204 65.790 -0.586 RESID 77 (S): H 8.907 8.907 8.805 0.102 RESID 78 (V): N 124.791 124.791 124.239 0.552 RESID 78 (V): CA 62.044 62.044 60.407 1.637 RESID 78 (V): CB 32.182 32.182 34.155 -1.973 RESID 78 (V): H 8.892 8.892 8.300 0.592 RESID 79 (K): N 129.667 129.667 129.412 0.255 RESID 79 (K): CA 56.192 56.192 54.489 1.703 RESID 79 (K): CB 32.372 32.372 34.260 -1.888 RESID 79 (K): H 9.049 9.049 8.661 0.388 RESID 82 (G): N 117.263 117.263 114.810 2.453 RESID 82 (G): C 171.710 171.710 175.156 -3.446 RESID 82 (G): CA 43.925 43.925 46.233 -2.308 RESID 82 (G): H 8.044 8.044 8.518 -0.474 RESID 83 (E): N 117.203 117.203 122.831 -5.628 RESID 83 (E): C 178.695 178.695 178.176 0.519 RESID 83 (E): CA 58.977 58.977 57.970 1.007 RESID 83 (E): CB 29.837 29.837 29.812 0.025 RESID 83 (E): H 8.296 8.296 8.595 -0.299 RESID 84 (R): N 113.818 113.818 118.393 -4.575 RESID 84 (R): C 175.877 175.877 175.191 0.686 RESID 84 (R): CA 53.731 53.731 55.087 -1.357 RESID 84 (R): CB 31.295 31.295 29.379 1.916 RESID 84 (R): H 8.342 8.342 7.969 0.373 RESID 85 (K): N 119.354 119.354 121.865 -2.511 RESID 85 (K): C 174.516 174.516 174.037 0.479 RESID 85 (K): CA 54.740 54.740 55.547 -0.807 RESID 85 (K): CB 34.844 34.844 34.684 0.160 RESID 85 (K): H 6.822 6.822 7.645 -0.823 RESID 86 (C): N 125.928 125.928 124.497 1.431 RESID 86 (C): C 171.600 171.600 173.049 -1.449 RESID 86 (C): CA 55.627 55.627 57.975 -2.348 RESID 86 (C): CB 30.344 30.344 30.437 -0.093 RESID 86 (C): H 9.084 9.084 9.193 -0.109 RESID 87 (V): N 126.612 126.612 126.273 0.339 RESID 87 (V): C 174.431 174.431 174.607 -0.176 RESID 87 (V): CA 61.317 61.317 62.009 -0.692 RESID 87 (V): CB 33.196 33.196 32.254 0.942 RESID 87 (V): H 8.705 8.705 9.057 -0.352 RESID 88 (L): N 127.748 127.748 123.156 4.592 RESID 88 (L): C 175.227 175.227 174.492 0.735 RESID 88 (L): CA 52.520 52.520 52.705 -0.185 RESID 88 (L): CB 44.605 44.605 46.294 -1.689 RESID 88 (L): H 9.417 9.417 8.642 0.775 RESID 89 (F): N 120.981 120.981 118.923 2.058 RESID 89 (F): C 176.906 176.906 176.174 0.732 RESID 89 (F): CA 55.587 55.587 55.998 -0.411 RESID 89 (F): CB 38.901 38.901 41.529 -2.628 RESID 89 (F): H 8.937 8.937 8.652 0.285 RESID 90 (I): N 119.928 119.928 118.494 1.434 RESID 90 (I): C 173.781 173.781 175.026 -1.245 RESID 90 (I): CA 58.654 58.654 59.852 -1.198 RESID 90 (I): CB 40.612 40.612 39.465 1.147 RESID 90 (I): H 9.230 9.230 9.125 0.105 RESID 91 (E): N 124.339 124.339 125.282 -0.943 RESID 91 (E): C 175.607 175.607 175.275 0.332 RESID 91 (E): CA 54.619 54.619 54.820 -0.201 RESID 91 (E): CB 29.837 29.837 32.614 -2.777 RESID 91 (E): H 8.175 8.175 8.970 -0.795 RESID 92 (W): N 127.516 127.516 124.902 2.614 RESID 92 (W): C 175.203 175.203 176.476 -1.273 RESID 92 (W): CA 56.233 56.233 55.278 0.955 RESID 92 (W): CB 30.661 30.661 29.191 1.470 RESID 92 (W): H 9.306 9.306 8.049 1.257 RESID 93 (E): N 127.834 127.834 126.466 1.368 RESID 93 (E): C 175.668 175.668 176.059 -0.391 RESID 93 (E): CA 56.878 56.878 57.337 -0.459 RESID 93 (E): CB 26.034 26.034 27.863 -1.829 RESID 93 (E): H 8.796 8.796 9.089 -0.293 RESID 94 (K): N 108.931 108.931 112.372 -3.441 RESID 94 (K): C 175.423 175.423 176.309 -0.886 RESID 94 (K): CA 57.443 57.443 57.465 -0.022 RESID 94 (K): CB 28.633 28.633 31.584 -2.951 RESID 94 (K): H 8.498 8.498 8.654 -0.156 RESID 95 (K): N 121.737 121.737 119.589 2.148 RESID 95 (K): C 174.443 174.443 175.055 -0.612 RESID 95 (K): CA 54.417 54.417 56.411 -1.994 RESID 95 (K): CB 34.464 34.464 34.438 0.026 RESID 95 (K): H 7.761 7.761 7.639 0.122 RESID 96 (T): N 116.067 116.067 115.576 0.491 RESID 96 (T): C 174.296 174.296 173.679 0.617 RESID 96 (T): CA 61.115 61.115 61.264 -0.149 RESID 96 (T): CB 69.450 69.450 71.596 -2.146 RESID 96 (T): H 7.761 7.761 8.447 -0.686 RESID 97 (Y): N 124.229 124.229 125.660 -1.431 RESID 97 (Y): C 173.536 173.536 173.720 -0.184 RESID 97 (Y): CA 55.950 55.950 56.633 -0.683 RESID 97 (Y): CB 41.182 41.182 42.741 -1.559 RESID 97 (Y): H 9.018 9.018 9.336 -0.318 RESID 98 (Q): N 123.435 123.435 124.383 -0.948 RESID 98 (Q): C 173.266 173.266 173.726 -0.460 RESID 98 (Q): CA 55.143 55.143 55.628 -0.485 RESID 98 (Q): CB 29.013 29.013 29.796 -0.783 RESID 98 (Q): H 8.781 8.781 8.917 -0.136 RESID 99 (L): N 130.119 130.119 127.629 2.490 RESID 99 (L): C 173.867 173.867 174.022 -0.155 RESID 99 (L): CA 52.520 52.520 53.491 -0.971 RESID 99 (L): CB 44.605 44.605 45.569 -0.964 RESID 99 (L): H 9.104 9.104 8.876 0.228 RESID 100 (D): N 125.182 125.182 128.344 -3.162 RESID 100 (D): C 172.837 172.837 174.191 -1.354 RESID 100 (D): CA 51.754 51.754 53.987 -2.233 RESID 100 (D): CB 39.344 39.344 43.260 -3.916 RESID 100 (D): H 9.089 9.089 8.949 0.140 RESID 101 (L): N 121.174 121.174 127.929 -6.755 RESID 101 (L): C 174.529 174.529 174.548 -0.019 RESID 101 (L): CA 51.915 51.915 53.765 -1.850 RESID 101 (L): CB 43.908 43.908 45.418 -1.510 RESID 101 (L): H 8.458 8.458 9.127 -0.669 RESID 102 (F): N 119.464 119.464 125.957 -6.493 RESID 102 (F): C 176.293 176.293 174.966 1.327 RESID 102 (F): CA 54.054 54.054 55.622 -1.568 RESID 102 (F): CB 41.880 41.880 42.614 -0.734 RESID 102 (F): H 8.281 8.281 9.345 -1.064 RESID 103 (T): N 108.576 108.576 117.833 -9.257 RESID 103 (T): C 174.933 174.933 173.533 1.400 RESID 103 (T): CA 57.726 57.726 60.163 -2.437 RESID 103 (T): CB 71.288 71.288 69.346 1.942 RESID 103 (T): H 7.872 7.872 8.351 -0.479 RESID 104 (A): N 122.885 122.885 128.559 -5.674 RESID 104 (A): C 175.754 175.754 174.771 0.983 RESID 104 (A): CA 50.018 50.018 49.727 0.291 RESID 104 (A): CB 22.485 22.485 22.657 -0.172 RESID 104 (A): H 8.660 8.660 9.273 -0.613 RESID 105 (L): N 120.881 120.881 119.378 1.503 RESID 105 (L): C 179.504 179.504 179.145 0.359 RESID 105 (L): CA 53.247 53.247 53.453 -0.206 RESID 105 (L): CB 41.753 41.753 43.789 -2.036 RESID 105 (L): H 8.226 8.226 8.418 -0.192 RESID 106 (A): N 124.901 124.901 124.493 0.408 RESID 106 (A): C 181.269 181.269 179.215 2.054 RESID 106 (A): CA 56.313 56.313 54.909 1.404 RESID 106 (A): CB 17.224 17.224 18.774 -1.550 RESID 106 (A): H 8.392 8.392 8.705 -0.313 RESID 107 (E): N 116.409 116.409 115.543 0.866 RESID 107 (E): C 177.764 177.764 177.056 0.708 RESID 107 (E): CA 58.533 58.533 58.055 0.478 RESID 107 (E): CB 27.936 27.936 29.348 -1.412 RESID 107 (E): H 9.664 9.664 8.635 1.029 RESID 108 (E): N 116.189 116.189 117.890 -1.701 RESID 108 (E): CA 55.143 55.143 56.246 -1.103 RESID 108 (E): CB 29.837 29.837 29.250 0.587 RESID 108 (E): H 7.589 7.589 7.816 -0.227 RESID 109 (K): N 119.928 119.928 121.524 -1.596 RESID 109 (K): CA 62.851 62.851 60.668 2.183 RESID 109 (K): CB 30.471 30.471 30.588 -0.117 RESID 109 (K): H 7.514 7.514 7.537 -0.023 RESID 111 (Y): N 114.930 114.930 118.119 -3.189 RESID 111 (Y): C 179.504 179.504 177.710 1.794 RESID 111 (Y): CA 59.017 59.017 61.308 -2.291 RESID 111 (Y): CB 35.668 35.668 37.455 -1.787 RESID 111 (Y): H 6.393 6.393 8.506 -2.113 RESID 112 (A): N 124.901 124.901 121.975 2.926 RESID 112 (A): C 179.173 179.173 179.384 -0.211 RESID 112 (A): CA 54.901 54.901 55.428 -0.527 RESID 112 (A): CB 18.112 18.112 18.269 -0.157 RESID 112 (A): H 8.554 8.554 8.266 0.288 RESID 113 (I): N 119.464 119.464 119.906 -0.442 RESID 113 (I): C 178.499 178.499 177.983 0.516 RESID 113 (I): CA 66.281 66.281 63.773 2.508 RESID 113 (I): CB 37.316 37.316 37.797 -0.480 RESID 113 (I): H 8.680 8.680 7.675 1.005 RESID 114 (F): N 122.922 122.922 122.407 0.515 RESID 114 (F): C 178.217 178.217 177.873 0.344 RESID 114 (F): CA 61.559 61.559 60.501 1.058 RESID 114 (F): CB 39.471 39.471 38.548 0.923 RESID 114 (F): H 7.721 7.721 8.475 -0.754 RESID 115 (H): N 118.560 118.560 118.702 -0.142 RESID 115 (H): C 177.286 177.286 176.589 0.697 RESID 115 (H): CA 59.380 59.380 59.491 -0.111 RESID 115 (H): CB 31.865 31.865 30.163 1.702 RESID 115 (H): H 8.155 8.155 8.414 -0.259 RESID 116 (F): N 111.472 111.472 115.857 -4.385 RESID 116 (F): C 179.026 179.026 178.147 0.879 RESID 116 (F): CA 59.461 59.461 60.181 -0.720 RESID 116 (F): CB 37.189 37.189 38.995 -1.806 RESID 116 (F): H 8.564 8.564 8.100 0.464 RESID 117 (T): N 119.012 119.012 112.595 6.417 RESID 117 (T): C 172.935 172.935 175.833 -2.898 RESID 117 (T): CA 67.088 67.088 64.936 2.152 RESID 117 (T): CB 37.126 37.126 68.985 -31.859 RESID 117 (T): H 7.620 7.620 8.196 -0.576 RESID 118 (G): N 107.917 107.917 110.283 -2.366 RESID 118 (G): CA 44.167 44.167 42.530 1.637 RESID 118 (G): H 6.666 6.666 7.556 -0.890 RESID 121 (S): N 113.354 113.354 117.721 -4.367 RESID 121 (S): C 176.061 176.061 176.071 -0.010 RESID 121 (S): CA 61.035 61.035 61.434 -0.399 RESID 121 (S): H 8.322 8.322 8.322 0.000 RESID 122 (Y): N 124.681 124.681 122.272 2.409 RESID 122 (Y): C 176.293 176.293 177.062 -0.769 RESID 122 (Y): CA 59.057 59.057 60.964 -1.907 RESID 122 (Y): CB 38.711 38.711 37.994 0.717 RESID 122 (Y): H 6.514 6.514 8.348 -1.834 RESID 123 (L): N 117.997 117.997 119.956 -1.959 RESID 123 (L): C 179.774 179.774 178.877 0.897 RESID 123 (L): CA 56.878 56.878 56.574 0.304 RESID 123 (L): CB 39.978 39.978 40.924 -0.946 RESID 123 (L): H 7.428 7.428 7.293 0.135 RESID 124 (I): N 119.012 119.012 120.251 -1.239 RESID 124 (I): C 178.830 178.830 177.774 1.056 RESID 124 (I): CA 65.151 65.151 65.356 -0.205 RESID 124 (I): CB 37.063 37.063 37.322 -0.258 RESID 124 (I): H 8.453 8.453 8.416 0.037 RESID 125 (R): N 121.174 121.174 120.382 0.792 RESID 125 (R): C 179.762 179.762 178.543 1.219 RESID 125 (R): CA 59.057 59.057 58.945 0.112 RESID 125 (R): CB 28.950 28.950 29.281 -0.331 RESID 125 (R): H 7.004 7.004 8.149 -1.145 RESID 126 (I): N 122.299 122.299 120.924 1.375 RESID 126 (I): C 178.352 178.352 177.756 0.596 RESID 126 (I): CA 62.205 62.205 64.695 -2.490 RESID 126 (I): CB 35.415 35.415 36.956 -1.541 RESID 126 (I): H 7.579 7.579 7.723 -0.144 RESID 127 (R): N 119.354 119.354 120.423 -1.069 RESID 127 (R): C 179.786 179.786 178.852 0.934 RESID 127 (R): CA 59.986 59.986 59.823 0.163 RESID 127 (R): CB 29.330 29.330 30.171 -0.841 RESID 127 (R): H 8.715 8.715 8.246 0.469 RESID 128 (A): N 122.873 122.873 120.425 2.448 RESID 128 (A): C 180.325 180.325 179.370 0.955 RESID 128 (A): CA 54.740 54.740 54.685 0.055 RESID 128 (A): CB 17.161 17.161 18.223 -1.062 RESID 128 (A): H 7.978 7.978 8.300 -0.322 RESID 129 (A): N 121.846 121.846 121.852 -0.006 RESID 129 (A): C 181.539 181.539 179.909 1.630 RESID 129 (A): CA 54.498 54.498 54.799 -0.301 RESID 129 (A): CB 17.478 17.478 18.644 -1.166 RESID 129 (A): H 7.519 7.519 7.809 -0.290 RESID 130 (L): N 119.134 119.134 118.313 0.821 RESID 130 (L): C 179.909 179.909 179.132 0.777 RESID 130 (L): CA 56.999 56.999 57.172 -0.173 RESID 130 (L): CB 40.422 40.422 41.732 -1.310 RESID 130 (L): H 8.296 8.296 8.743 -0.447 RESID 131 (K): N 122.299 122.299 120.124 2.175 RESID 131 (K): C 180.289 180.289 179.540 0.749 RESID 131 (K): CA 59.017 59.017 59.646 -0.629 RESID 131 (K): CB 31.232 31.232 32.112 -0.880 RESID 131 (K): H 8.281 8.281 7.925 0.356 RESID 132 (K): N 118.743 118.743 118.742 0.001 RESID 132 (K): C 177.482 177.482 177.787 -0.305 RESID 132 (K): CA 58.492 58.492 58.568 -0.076 RESID 132 (K): CB 31.232 31.232 32.346 -1.114 RESID 132 (K): H 7.317 7.317 7.616 -0.299 RESID 133 (K): N 117.093 117.093 117.098 -0.005 RESID 133 (K): C 174.614 174.614 176.109 -1.495 RESID 133 (K): CA 54.780 54.780 55.893 -1.113 RESID 133 (K): CB 32.182 32.182 33.024 -0.842 RESID 133 (K): H 7.327 7.327 7.633 -0.306 RESID 134 (N): N 113.012 113.012 115.601 -2.589 RESID 134 (N): C 173.965 173.965 173.444 0.521 RESID 134 (N): CA 54.296 54.296 54.427 -0.131 RESID 134 (N): CB 36.175 36.175 36.917 -0.742 RESID 134 (N): H 7.938 7.938 7.929 0.009 RESID 135 (Y): N 115.725 115.725 119.253 -3.528 RESID 135 (Y): C 176.342 176.342 174.953 1.389 RESID 135 (Y): CA 55.668 55.668 57.851 -2.183 RESID 135 (Y): CB 41.563 41.563 40.337 1.226 RESID 135 (Y): H 7.741 7.741 8.481 -0.740 RESID 136 (K): N 122.641 122.641 124.469 -1.828 RESID 136 (K): C 173.475 173.475 174.546 -1.071 RESID 136 (K): CA 54.901 54.901 54.604 0.297 RESID 136 (K): CB 34.718 34.718 36.658 -1.940 RESID 136 (K): H 9.296 9.296 8.762 0.534 RESID 137 (L): N 127.284 127.284 123.600 3.684 RESID 137 (L): C 175.423 175.423 176.089 -0.666 RESID 137 (L): CA 53.126 53.126 53.352 -0.226 RESID 137 (L): CB 45.746 45.746 42.129 3.617 RESID 137 (L): H 8.776 8.776 8.581 0.195 RESID 138 (N): N 125.818 125.818 119.283 6.535 RESID 138 (N): C 174.933 174.933 175.605 -0.672 RESID 138 (N): CA 52.117 52.117 52.451 -0.334 RESID 138 (N): CB 37.506 37.506 42.360 -4.854 RESID 138 (N): H 8.811 8.811 8.224 0.587 RESID 139 (Q): N 116.861 116.861 120.563 -3.702 RESID 139 (Q): CA 56.838 56.838 58.541 -1.703 RESID 139 (Q): CB 25.717 25.717 28.627 -2.910 RESID 139 (Q): H 9.220 9.220 9.003 0.217 RESID 140 (Y): N 120.600 120.600 121.530 -0.930 RESID 140 (Y): CA 56.757 56.757 58.034 -1.277 RESID 140 (Y): CB 37.570 37.570 38.552 -0.982 RESID 140 (Y): H 8.549 8.549 8.782 -0.233 RESID 141 (G): N 105.986 105.986 110.045 -4.059 RESID 141 (G): CA 43.844 43.844 44.512 -0.668 RESID 141 (G): H 7.186 7.186 7.914 -0.728 RESID 142 (L): N 120.038 120.038 117.209 2.829 RESID 142 (L): C 173.340 173.340 175.912 -2.572 RESID 142 (L): CA 52.520 52.520 53.233 -0.713 RESID 142 (L): CB 44.351 44.351 43.404 0.947 RESID 142 (L): H 7.539 7.539 8.489 -0.950 RESID 143 (F): N 124.229 124.229 120.116 4.113 RESID 143 (F): C 173.977 173.977 175.283 -1.306 RESID 143 (F): CA 52.641 52.641 54.986 -2.345 RESID 143 (F): CB 44.668 44.668 40.346 4.322 RESID 143 (F): H 9.084 9.084 8.992 0.092 RESID 144 (K): N 127.858 127.858 123.004 4.854 RESID 144 (K): C 175.092 175.092 176.799 -1.707 RESID 144 (K): CA 58.856 58.856 54.398 4.458 RESID 144 (K): CB 38.584 38.584 34.753 3.831 RESID 144 (K): H 9.281 9.281 8.906 0.375 RESID 145 (N): N 128.188 128.188 126.341 1.847 RESID 145 (N): C 175.779 175.779 174.811 0.968 RESID 145 (N): CA 57.726 57.726 54.528 3.198 RESID 145 (N): CB 34.654 34.654 37.828 -3.174 RESID 145 (N): H 9.205 9.205 9.157 0.048 RESID 146 (Q): N 129.655 129.655 111.416 18.239 RESID 146 (Q): C 175.399 175.399 174.092 1.307 RESID 146 (Q): CA 58.815 58.815 57.123 1.692 RESID 146 (Q): CB 32.626 32.626 28.334 4.292 RESID 146 (Q): H 8.983 8.983 8.727 0.256 RESID 147 (T): N 117.936 117.936 115.789 2.147 RESID 147 (T): C 173.254 173.254 173.219 0.035 RESID 147 (T): CA 61.721 61.721 61.459 0.262 RESID 147 (T): CB 70.274 70.274 69.606 0.668 RESID 147 (T): H 8.029 8.029 7.801 0.228 RESID 148 (L): N 130.681 130.681 131.196 -0.515 RESID 148 (L): CA 55.466 55.466 55.122 0.344 RESID 148 (L): CB 41.689 41.689 42.807 -1.118 RESID 148 (L): H 8.635 8.635 8.911 -0.276 RESID 149 (V): N 130.803 130.803 128.299 2.504 RESID 149 (V): CA 59.178 59.178 58.388 0.790 RESID 149 (V): CB 31.675 31.675 34.901 -3.227 RESID 149 (V): H 8.968 8.968 9.269 -0.301 RESID 151 (L): N 124.290 124.290 120.937 3.353 RESID 151 (L): CA 54.013 54.013 56.642 -2.630 RESID 151 (L): CB 44.098 44.098 40.845 3.253 RESID 151 (L): H 7.872 7.872 8.159 -0.287 RESID 153 (I): N 114.943 114.943 114.565 0.378 RESID 153 (I): C 175.877 175.877 175.482 0.395 RESID 153 (I): CA 58.694 58.694 58.804 -0.111 RESID 153 (I): CB 41.689 41.689 40.956 0.732 RESID 153 (I): H 7.125 7.125 7.773 -0.648 RESID 154 (T): N 111.766 111.766 110.746 1.020 RESID 154 (T): C 174.945 174.945 174.577 0.368 RESID 154 (T): CA 62.124 62.124 63.444 -1.320 RESID 154 (T): CB 70.718 70.718 69.478 1.240 RESID 154 (T): H 9.286 9.286 8.318 0.968 RESID 155 (T): N 111.766 111.766 113.307 -1.541 RESID 155 (T): CA 58.936 58.936 59.653 -0.717 RESID 155 (T): CB 72.683 72.683 72.483 0.200 RESID 155 (T): H 7.645 7.645 7.198 0.447 RESID 157 (K): N 119.464 119.464 118.995 0.469 RESID 157 (K): C 178.781 178.781 178.942 -0.161 RESID 157 (K): CA 60.026 60.026 60.030 -0.004 RESID 157 (K): CB 31.422 31.422 31.912 -0.490 RESID 157 (K): H 8.175 8.175 8.181 -0.006 RESID 158 (E): N 118.340 118.340 118.238 0.102 RESID 158 (E): C 178.867 178.867 179.112 -0.245 RESID 158 (E): CA 58.492 58.492 59.302 -0.810 RESID 158 (E): CB 29.330 29.330 28.693 0.637 RESID 158 (E): H 7.519 7.519 8.264 -0.745 RESID 159 (L): N 120.710 120.710 121.929 -1.219 RESID 159 (L): C 176.526 176.526 178.104 -1.578 RESID 159 (L): CA 58.170 58.170 58.324 -0.154 RESID 159 (L): CB 39.915 39.915 41.617 -1.702 RESID 159 (L): H 7.524 7.524 7.621 -0.097 RESID 160 (I): N 118.217 118.217 119.251 -1.034 RESID 160 (I): C 177.213 177.213 177.906 -0.693 RESID 160 (I): CA 65.030 65.030 65.850 -0.820 RESID 160 (I): CB 37.506 37.506 37.456 0.050 RESID 160 (I): H 7.741 7.741 7.979 -0.238 RESID 161 (K): N 118.450 118.450 119.723 -1.273 RESID 161 (K): C 180.999 180.999 179.788 1.211 RESID 161 (K): CA 58.815 58.815 59.599 -0.784 RESID 161 (K): CB 30.978 30.978 32.205 -1.227 RESID 161 (K): H 7.382 7.382 8.045 -0.663 RESID 162 (E): N 121.846 121.846 120.800 1.046 RESID 162 (E): C 178.818 178.818 178.167 0.651 RESID 162 (E): CA 58.049 58.049 58.509 -0.460 RESID 162 (E): CB 27.936 27.936 29.317 -1.381 RESID 162 (E): H 8.210 8.210 7.855 0.355 RESID 163 (L): N 116.751 116.751 115.305 1.446 RESID 163 (L): C 176.784 176.784 177.422 -0.638 RESID 163 (L): CA 55.022 55.022 55.304 -0.282 RESID 163 (L): CB 41.309 41.309 41.869 -0.560 RESID 163 (L): H 7.796 7.796 7.475 0.321 RESID 164 (G): N 104.849 104.849 105.907 -1.058 RESID 164 (G): C 174.492 174.492 174.223 0.269 RESID 164 (G): CA 44.732 44.732 45.410 -0.678 RESID 164 (G): H 7.589 7.589 7.444 0.145 RESID 165 (F): N 118.902 118.902 118.584 0.318 RESID 165 (F): CA 55.668 55.668 56.302 -0.634 RESID 165 (F): CB 40.485 40.485 42.264 -1.779 RESID 165 (F): H 7.251 7.251 7.748 -0.497 RESID 166 (T): N 117.093 117.093 117.457 -0.364 RESID 166 (T): CA 62.245 62.245 61.192 1.053 RESID 166 (T): CB 69.323 69.323 69.304 0.019 RESID 166 (T): H 8.407 8.407 8.234 0.173 RESID 168 (R): N 127.431 127.431 120.935 6.496 RESID 168 (R): CA 52.238 52.238 54.593 -2.356 RESID 168 (R): CB 31.992 31.992 33.204 -1.212 RESID 168 (R): H 7.160 7.160 8.303 -1.143 RESID 171 (K): N 113.574 113.574 113.625 -0.051 RESID 171 (K): C 176.416 176.416 176.938 -0.522 RESID 171 (K): CA 57.605 57.605 56.758 0.847 RESID 171 (K): CB 31.929 31.929 30.824 1.105 RESID 171 (K): H 8.210 8.210 8.259 -0.049 RESID 172 (K): N 117.313 117.313 119.388 -2.075 RESID 172 (K): C 175.717 175.717 176.164 -0.447 RESID 172 (K): CA 54.175 54.175 56.119 -1.944 RESID 172 (K): CB 31.612 31.612 32.865 -1.253 RESID 172 (K): H 7.761 7.761 7.769 -0.008 RESID 173 (R): N 122.056 122.056 117.755 4.301 RESID 173 (R): C 172.850 172.850 175.635 -2.785 RESID 173 (R): CA 56.878 56.878 56.206 0.672 RESID 173 (R): CB 28.506 28.506 28.461 0.045 RESID 173 (R): H 6.885 6.885 7.896 -1.011 N HA C CA CB H RESID 3 (T): 1.677 ----- 0.260 0.609 0.228 0.313 RESID 4 (L): -0.439 ----- 0.012 -0.276 -2.524 -0.469 RESID 5 (I): -0.611 ----- 0.675 -0.678 -0.474 -0.281 RESID 6 (Q): 2.122 ----- 0.241 -0.750 0.382 -0.036 RESID 7 (G): 0.920 ----- -1.510 -0.250 ----- 0.580 RESID 8 (K): -1.473 ----- 0.692 0.617 -0.548 1.066 RESID 9 (K): 0.875 ----- 0.479 0.424 -1.032 -0.330 RESID 10 (I): 0.949 ----- -0.574 -1.423 -1.861 -0.549 RESID 11 (V): 0.399 ----- -0.350 0.262 -1.073 -0.495 RESID 12 (N): -0.729 ----- 0.153 -0.550 -0.950 -0.656 RESID 13 (H): 0.367 ----- -0.349 0.762 0.814 -0.506 RESID 14 (L): -3.426 ----- 1.055 -1.501 -0.582 -0.294 RESID 15 (R): 1.257 ----- -1.848 1.151 -1.304 -0.421 RESID 16 (S): -6.459 ----- 0.900 -3.107 -0.120 -0.523 RESID 17 (R): 0.926 ----- 0.587 1.302 1.435 -0.619 RESID 18 (L): -3.373 ----- 2.185 0.386 -3.774 0.925 RESID 19 (A): -0.029 ----- -0.932 -0.831 0.615 -0.328 RESID 20 (F): -4.826 ----- -1.337 0.894 -0.857 -0.295 RESID 21 (E): -1.097 ----- -0.358 0.006 -0.244 -1.328 RESID 22 (Y): -0.347 ----- 0.169 -0.778 -0.934 -0.368 RESID 23 (N): 2.923 ----- 0.374 -0.589 -1.483 -0.135 RESID 24 (G): 1.855 ----- -0.148 0.018 ----- 0.436 RESID 25 (Q): -0.003 ----- -1.143 -1.203 0.530 -0.213 RESID 26 (L): -0.245 ----- 0.055 -0.353 -1.771 -0.278 RESID 27 (I): 3.864 ----- 0.779 -0.280 -1.886 -0.013 RESID 28 (K): -1.474 ----- 1.069 1.814 -1.258 -0.171 RESID 29 (I): 4.172 ----- 1.525 -0.222 -2.497 -0.639 RESID 30 (L): 7.033 ----- 0.694 1.298 -4.598 0.595 RESID 31 (S): 2.233 ----- 1.884 0.401 -1.157 -0.221 RESID 32 (K): -2.305 ----- -0.720 -0.829 -2.009 -0.159 RESID 33 (N): 3.679 ----- -2.104 -1.748 -3.108 0.097 RESID 34 (I): -0.013 ----- 1.518 0.128 -2.837 -0.367 RESID 35 (V): 3.303 ----- 0.989 -0.351 -1.109 0.645 RESID 36 (A): 0.894 ----- 1.033 0.244 -0.877 0.269 RESID 37 (V): -4.541 ----- -1.315 0.176 -0.890 -0.198 RESID 38 (G): -0.160 ----- -2.473 -0.359 ----- -0.621 RESID 39 (S): 1.389 ----- -1.097 0.302 -0.976 0.845 RESID 40 (L): -0.423 ----- 1.931 -0.309 -0.082 0.825 RESID 41 (R): 4.263 ----- -0.807 0.358 -1.420 -0.491 RESID 42 (R): -2.309 ----- -2.794 0.265 -1.898 -0.623 RESID 43 (E): -4.101 ----- 0.292 -0.760 -1.753 -0.479 RESID 44 (E): -0.305 ----- -1.598 0.032 -1.444 -1.151 RESID 45 (K): -0.578 ----- 2.477 2.204 -1.659 -0.185 RESID 46 (M): -2.321 ----- ----- -1.154 -1.938 -0.114 RESID 47 (L): -1.479 ----- ----- -1.145 0.304 0.149 RESID 49 (D): -0.332 ----- -1.049 -1.635 -1.839 0.188 RESID 50 (V): 3.131 ----- -0.651 1.653 -1.182 -0.345 RESID 51 (D): 2.406 ----- -0.580 -0.604 -0.982 -0.032 RESID 52 (L): 1.532 ----- -0.477 -0.764 -2.983 -0.060 RESID 53 (L): -0.349 ----- ----- 1.846 -2.549 0.316 RESID 54 (I): -5.503 ----- ----- -4.072 -7.266 -0.309 RESID 58 (E): -3.693 ----- ----- -0.607 -0.480 -1.127 RESID 61 (L): -4.725 ----- 0.311 -2.481 -0.389 -0.620 RESID 62 (L): 0.873 ----- -0.904 0.434 -1.260 -0.857 RESID 63 (K): -0.316 ----- -1.771 -0.856 -1.861 0.335 RESID 64 (H): 0.019 ----- ----- 1.339 2.169 -0.005 RESID 65 (V): -0.517 ----- ----- 2.976 -2.367 -0.417 RESID 68 (N): -6.157 ----- 0.960 -1.307 1.044 -1.276 RESID 69 (I): -0.442 ----- -0.947 -1.445 -0.221 -0.935 RESID 70 (R): -1.028 ----- 0.124 -0.636 -1.897 -0.298 RESID 71 (I): -0.343 ----- -0.311 0.025 -2.514 -1.344 RESID 72 (K): 2.656 ----- 1.591 2.077 0.922 0.145 RESID 73 (G): 3.026 ----- 0.892 0.733 ----- 0.485 RESID 74 (L): 2.387 ----- 2.199 -0.520 -0.556 0.124 RESID 75 (S): 4.141 ----- 0.075 0.446 -1.645 0.790 RESID 76 (F): 1.875 ----- -0.141 -1.104 0.134 -0.459 RESID 77 (S): -1.204 ----- 1.138 -0.908 -0.586 0.102 RESID 78 (V): 0.552 ----- ----- 1.637 -1.973 0.592 RESID 79 (K): 0.255 ----- ----- 1.703 -1.888 0.388 RESID 82 (G): 2.453 ----- -3.446 -2.308 ----- -0.474 RESID 83 (E): -5.628 ----- 0.519 1.007 0.025 -0.299 RESID 84 (R): -4.575 ----- 0.686 -1.357 1.916 0.373 RESID 85 (K): -2.511 ----- 0.479 -0.807 0.160 -0.823 RESID 86 (C): 1.431 ----- -1.449 -2.348 -0.093 -0.109 RESID 87 (V): 0.339 ----- -0.176 -0.692 0.942 -0.352 RESID 88 (L): 4.592 ----- 0.735 -0.185 -1.689 0.775 RESID 89 (F): 2.058 ----- 0.732 -0.411 -2.628 0.285 RESID 90 (I): 1.434 ----- -1.245 -1.198 1.147 0.105 RESID 91 (E): -0.943 ----- 0.332 -0.201 -2.777 -0.795 RESID 92 (W): 2.614 ----- -1.273 0.955 1.470 1.257 RESID 93 (E): 1.368 ----- -0.391 -0.459 -1.829 -0.293 RESID 94 (K): -3.441 ----- -0.886 -0.022 -2.951 -0.156 RESID 95 (K): 2.148 ----- -0.612 -1.994 0.026 0.122 RESID 96 (T): 0.491 ----- 0.617 -0.149 -2.146 -0.686 RESID 97 (Y): -1.431 ----- -0.184 -0.683 -1.559 -0.318 RESID 98 (Q): -0.948 ----- -0.460 -0.485 -0.783 -0.136 RESID 99 (L): 2.490 ----- -0.155 -0.971 -0.964 0.228 RESID 100 (D): -3.162 ----- -1.354 -2.233 -3.916 0.140 RESID 101 (L): -6.755 ----- -0.019 -1.850 -1.510 -0.669 RESID 102 (F): -6.493 ----- 1.327 -1.568 -0.734 -1.064 RESID 103 (T): -9.257 ----- 1.400 -2.437 1.942 -0.479 RESID 104 (A): -5.674 ----- 0.983 0.291 -0.172 -0.613 RESID 105 (L): 1.503 ----- 0.359 -0.206 -2.036 -0.192 RESID 106 (A): 0.408 ----- 2.054 1.404 -1.550 -0.313 RESID 107 (E): 0.866 ----- 0.708 0.478 -1.412 1.029 RESID 108 (E): -1.701 ----- ----- -1.103 0.587 -0.227 RESID 109 (K): -1.596 ----- ----- 2.183 -0.117 -0.023 RESID 111 (Y): -3.189 ----- 1.794 -2.291 -1.787 -2.113 RESID 112 (A): 2.926 ----- -0.211 -0.527 -0.157 0.288 RESID 113 (I): -0.442 ----- 0.516 2.508 -0.480 1.005 RESID 114 (F): 0.515 ----- 0.344 1.058 0.923 -0.754 RESID 115 (H): -0.142 ----- 0.697 -0.111 1.702 -0.259 RESID 116 (F): -4.385 ----- 0.879 -0.720 -1.806 0.464 RESID 117 (T): 6.417 ----- -2.898 2.152 -31.859 -0.576 RESID 118 (G): -2.366 ----- ----- 1.637 ----- -0.890 RESID 121 (S): -4.367 ----- -0.010 -0.399 ----- 0.000 RESID 122 (Y): 2.409 ----- -0.769 -1.907 0.717 -1.834 RESID 123 (L): -1.959 ----- 0.897 0.304 -0.946 0.135 RESID 124 (I): -1.239 ----- 1.056 -0.205 -0.258 0.037 RESID 125 (R): 0.792 ----- 1.219 0.112 -0.331 -1.145 RESID 126 (I): 1.375 ----- 0.596 -2.490 -1.541 -0.144 RESID 127 (R): -1.069 ----- 0.934 0.163 -0.841 0.469 RESID 128 (A): 2.448 ----- 0.955 0.055 -1.062 -0.322 RESID 129 (A): -0.006 ----- 1.630 -0.301 -1.166 -0.290 RESID 130 (L): 0.821 ----- 0.777 -0.173 -1.310 -0.447 RESID 131 (K): 2.175 ----- 0.749 -0.629 -0.880 0.356 RESID 132 (K): 0.001 ----- -0.305 -0.076 -1.114 -0.299 RESID 133 (K): -0.005 ----- -1.495 -1.113 -0.842 -0.306 RESID 134 (N): -2.589 ----- 0.521 -0.131 -0.742 0.009 RESID 135 (Y): -3.528 ----- 1.389 -2.183 1.226 -0.740 RESID 136 (K): -1.828 ----- -1.071 0.297 -1.940 0.534 RESID 137 (L): 3.684 ----- -0.666 -0.226 3.617 0.195 RESID 138 (N): 6.535 ----- -0.672 -0.334 -4.854 0.587 RESID 139 (Q): -3.702 ----- ----- -1.703 -2.910 0.217 RESID 140 (Y): -0.930 ----- ----- -1.277 -0.982 -0.233 RESID 141 (G): -4.059 ----- ----- -0.668 ----- -0.728 RESID 142 (L): 2.829 ----- -2.572 -0.713 0.947 -0.950 RESID 143 (F): 4.113 ----- -1.306 -2.345 4.322 0.092 RESID 144 (K): 4.854 ----- -1.707 4.458 3.831 0.375 RESID 145 (N): 1.847 ----- 0.968 3.198 -3.174 0.048 RESID 146 (Q): 18.239 ----- 1.307 1.692 4.292 0.256 RESID 147 (T): 2.147 ----- 0.035 0.262 0.668 0.228 RESID 148 (L): -0.515 ----- ----- 0.344 -1.118 -0.276 RESID 149 (V): 2.504 ----- ----- 0.790 -3.227 -0.301 RESID 151 (L): 3.353 ----- ----- -2.630 3.253 -0.287 RESID 153 (I): 0.378 ----- 0.395 -0.111 0.732 -0.648 RESID 154 (T): 1.020 ----- 0.368 -1.320 1.240 0.968 RESID 155 (T): -1.541 ----- ----- -0.717 0.200 0.447 RESID 157 (K): 0.469 ----- -0.161 -0.004 -0.490 -0.006 RESID 158 (E): 0.102 ----- -0.245 -0.810 0.637 -0.745 RESID 159 (L): -1.219 ----- -1.578 -0.154 -1.702 -0.097 RESID 160 (I): -1.034 ----- -0.693 -0.820 0.050 -0.238 RESID 161 (K): -1.273 ----- 1.211 -0.784 -1.227 -0.663 RESID 162 (E): 1.046 ----- 0.651 -0.460 -1.381 0.355 RESID 163 (L): 1.446 ----- -0.638 -0.282 -0.560 0.321 RESID 164 (G): -1.058 ----- 0.269 -0.678 ----- 0.145 RESID 165 (F): 0.318 ----- ----- -0.634 -1.779 -0.497 RESID 166 (T): -0.364 ----- ----- 1.053 0.019 0.173 RESID 168 (R): 6.496 ----- ----- -2.356 -1.212 -1.143 RESID 171 (K): -0.051 ----- -0.522 0.847 1.105 -0.049 RESID 172 (K): -2.075 ----- -0.447 -1.944 -1.253 -0.008 RESID 173 (R): 4.301 ----- -2.785 0.672 0.045 -1.011 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 153 Average Difference: -0.076 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 131 Average Difference: 0.005 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 153 Average Difference: 0.245 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 3.230 ppm Count: 144 Average Difference: 1.021 +/- 3.075 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 153 Average Difference: 0.165 +/- 0.563 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 122.626 0.186 RESID 2 (L): C 175.742 175.742 176.169 -0.427 RESID 2 (L): CA 54.134 54.134 53.172 0.962 RESID 2 (L): CB 42.842 42.842 45.167 -2.325 RESID 2 (L): H 8.756 8.756 8.267 0.489 RESID 3 (T): N 113.000 113.000 113.818 -0.818 RESID 3 (T): C 175.938 175.938 175.281 0.657 RESID 3 (T): CA 60.550 60.550 60.477 0.073 RESID 3 (T): CB 70.781 70.781 70.460 0.321 RESID 3 (T): H 8.428 8.428 8.181 0.247 RESID 4 (L): N 122.531 122.531 123.264 -0.733 RESID 4 (L): C 178.463 178.463 178.525 -0.062 RESID 4 (L): CA 58.129 58.129 58.418 -0.289 RESID 4 (L): CB 39.534 39.534 42.007 -2.473 RESID 4 (L): H 7.731 7.731 7.940 -0.209 RESID 5 (I): N 115.505 115.505 116.801 -1.296 RESID 5 (I): C 178.573 178.573 177.903 0.670 RESID 5 (I): CA 63.738 63.738 64.655 -0.917 RESID 5 (I): CB 36.872 36.872 37.309 -0.437 RESID 5 (I): H 7.645 7.645 7.964 -0.319 RESID 6 (Q): N 121.626 121.626 119.420 2.206 RESID 6 (Q): C 179.014 179.014 178.713 0.301 RESID 6 (Q): CA 58.331 58.331 59.136 -0.805 RESID 6 (Q): CB 28.189 28.189 27.647 0.542 RESID 6 (Q): H 7.645 7.645 7.871 -0.226 RESID 7 (G): N 107.684 107.684 106.896 0.788 RESID 7 (G): C 174.749 174.749 176.201 -1.452 RESID 7 (G): CA 46.790 46.790 46.981 -0.191 RESID 7 (G): H 8.660 8.660 8.024 0.636 RESID 8 (K): N 120.942 120.942 122.296 -1.354 RESID 8 (K): C 179.455 179.455 178.822 0.633 RESID 8 (K): CA 59.905 59.905 59.267 0.638 RESID 8 (K): CB 31.422 31.422 32.012 -0.590 RESID 8 (K): H 8.518 8.518 7.462 1.056 RESID 9 (K): N 120.710 120.710 119.819 0.891 RESID 9 (K): C 179.823 179.823 179.273 0.550 RESID 9 (K): CA 59.622 59.622 59.417 0.205 RESID 9 (K): CB 31.295 31.295 32.306 -1.011 RESID 9 (K): H 7.731 7.731 8.207 -0.476 RESID 10 (I): N 121.345 121.345 120.627 0.718 RESID 10 (I): C 177.789 177.789 177.964 -0.175 RESID 10 (I): CA 64.465 64.465 65.899 -1.434 RESID 10 (I): CB 36.365 36.365 38.126 -1.761 RESID 10 (I): H 7.711 7.711 8.393 -0.682 RESID 11 (V): N 120.258 120.258 120.251 0.007 RESID 11 (V): C 177.372 177.372 178.125 -0.753 RESID 11 (V): CA 67.451 67.451 66.966 0.485 RESID 11 (V): CB 30.534 30.534 31.077 -0.543 RESID 11 (V): H 7.918 7.918 8.488 -0.570 RESID 12 (N): N 116.971 116.971 118.237 -1.266 RESID 12 (N): C 177.445 177.445 177.719 -0.274 RESID 12 (N): CA 56.112 56.112 56.354 -0.242 RESID 12 (N): CB 37.633 37.633 38.486 -0.853 RESID 12 (N): H 7.993 7.993 8.780 -0.787 RESID 13 (H): N 120.258 120.258 120.354 -0.096 RESID 13 (H): C 177.862 177.862 177.766 0.096 RESID 13 (H): CA 59.098 59.098 59.621 -0.523 RESID 13 (H): CB 31.232 31.232 30.561 0.671 RESID 13 (H): H 7.741 7.741 8.399 -0.658 RESID 14 (L): N 116.641 116.641 119.950 -3.309 RESID 14 (L): C 179.186 179.186 178.344 0.842 RESID 14 (L): CA 56.757 56.757 58.243 -1.486 RESID 14 (L): CB 41.119 41.119 41.529 -0.410 RESID 14 (L): H 8.221 8.221 8.509 -0.288 RESID 15 (R): N 115.957 115.957 114.869 1.088 RESID 15 (R): C 176.330 176.330 178.314 -1.984 RESID 15 (R): CA 59.703 59.703 58.388 1.315 RESID 15 (R): CB 29.077 29.077 30.470 -1.393 RESID 15 (R): H 7.968 7.968 8.515 -0.547 RESID 16 (S): N 109.395 109.395 115.787 -6.392 RESID 16 (S): C 176.024 176.024 175.094 0.930 RESID 16 (S): CA 57.282 57.282 60.381 -3.099 RESID 16 (S): CB 63.683 63.683 63.992 -0.309 RESID 16 (S): H 6.963 6.963 7.651 -0.688 RESID 17 (R): N 122.775 122.775 121.764 1.011 RESID 17 (R): C 174.590 174.590 173.985 0.605 RESID 17 (R): CA 56.273 56.273 55.012 1.261 RESID 17 (R): CB 31.802 31.802 30.561 1.241 RESID 17 (R): H 7.781 7.781 8.255 -0.474 RESID 18 (L): N 122.421 122.421 125.955 -3.534 RESID 18 (L): C 176.281 176.281 174.039 2.242 RESID 18 (L): CA 54.780 54.780 54.440 0.340 RESID 18 (L): CB 43.211 43.211 46.948 -3.737 RESID 18 (L): H 8.650 8.650 7.718 0.932 RESID 19 (A): N 126.441 126.441 126.690 -0.249 RESID 19 (A): C 173.904 173.904 174.917 -1.013 RESID 19 (A): CA 50.866 50.866 51.609 -0.743 RESID 19 (A): CB 22.865 22.865 22.256 0.609 RESID 19 (A): H 8.609 8.609 8.968 -0.359 RESID 20 (F): N 114.600 114.600 118.890 -4.290 RESID 20 (F): C 172.592 172.592 173.894 -1.302 RESID 20 (F): CA 55.789 55.789 55.041 0.748 RESID 20 (F): CB 41.689 41.689 42.745 -1.056 RESID 20 (F): H 8.801 8.801 9.116 -0.315 RESID 21 (E): N 122.873 122.873 122.993 -0.120 RESID 21 (E): C 174.872 174.872 175.281 -0.409 RESID 21 (E): CA 55.062 55.062 54.896 0.166 RESID 21 (E): CB 30.725 30.725 31.163 -0.438 RESID 21 (E): H 7.847 7.847 9.042 -1.195 RESID 22 (Y): N 126.270 126.270 126.612 -0.342 RESID 22 (Y): C 174.872 174.872 174.671 0.201 RESID 22 (Y): CA 55.748 55.748 56.832 -1.084 RESID 22 (Y): CB 40.105 40.105 41.155 -1.050 RESID 22 (Y): H 8.806 8.806 9.144 -0.338 RESID 23 (N): N 128.420 128.420 125.805 2.615 RESID 23 (N): C 175.435 175.435 175.093 0.342 RESID 23 (N): CA 53.005 53.005 53.480 -0.475 RESID 23 (N): CB 36.365 36.365 37.678 -1.313 RESID 23 (N): H 8.943 8.943 9.116 -0.173 RESID 24 (G): N 104.067 104.067 102.102 1.965 RESID 24 (G): C 173.707 173.707 173.822 -0.115 RESID 24 (G): CA 44.934 44.934 44.972 -0.038 RESID 24 (G): H 8.534 8.534 8.165 0.369 RESID 25 (Q): N 120.038 120.038 119.548 0.490 RESID 25 (Q): C 173.744 173.744 174.884 -1.140 RESID 25 (Q): CA 53.327 53.327 54.235 -0.908 RESID 25 (Q): CB 30.661 30.661 30.335 0.325 RESID 25 (Q): H 7.595 7.595 7.754 -0.159 RESID 26 (L): N 124.681 124.681 124.558 0.123 RESID 26 (L): C 175.987 175.987 176.231 -0.244 RESID 26 (L): CA 54.013 54.013 54.359 -0.346 RESID 26 (L): CB 40.865 40.865 42.524 -1.659 RESID 26 (L): H 8.382 8.382 8.560 -0.178 RESID 27 (I): N 130.779 130.779 127.281 3.498 RESID 27 (I): C 175.215 175.215 174.364 0.851 RESID 27 (I): CA 59.259 59.259 59.649 -0.390 RESID 27 (I): CB 35.732 35.732 38.122 -2.390 RESID 27 (I): H 8.882 8.882 8.955 -0.073 RESID 28 (K): N 126.160 126.160 127.648 -1.488 RESID 28 (K): C 176.771 176.771 175.724 1.047 RESID 28 (K): CA 56.838 56.838 54.930 1.908 RESID 28 (K): CB 31.739 31.739 33.115 -1.376 RESID 28 (K): H 8.165 8.165 8.361 -0.196 RESID 29 (I): N 126.380 126.380 121.972 4.408 RESID 29 (I): C 175.877 175.877 174.327 1.550 RESID 29 (I): CA 60.308 60.308 60.478 -0.170 RESID 29 (I): CB 37.063 37.063 39.678 -2.615 RESID 29 (I): H 8.019 8.019 8.741 -0.722 RESID 30 (L): N 129.215 129.215 122.165 7.050 RESID 30 (L): C 178.867 178.867 178.175 0.692 RESID 30 (L): CA 54.619 54.619 53.370 1.249 RESID 30 (L): CB 40.865 40.865 45.601 -4.736 RESID 30 (L): H 8.917 8.917 8.352 0.565 RESID 31 (S): N 117.997 117.997 116.617 1.380 RESID 31 (S): C 177.396 177.396 175.655 1.741 RESID 31 (S): CA 61.236 61.236 60.717 0.519 RESID 31 (S): CB 62.035 62.035 63.240 -1.205 RESID 31 (S): H 8.594 8.594 8.877 -0.283 RESID 32 (K): N 116.189 116.189 119.596 -3.407 RESID 32 (K): C 176.244 176.244 177.265 -1.021 RESID 32 (K): CA 57.403 57.403 58.207 -0.804 RESID 32 (K): CB 30.281 30.281 32.403 -2.122 RESID 32 (K): H 8.029 8.029 8.301 -0.272 RESID 33 (N): N 119.061 119.061 115.377 3.684 RESID 33 (N): C 172.384 172.384 174.350 -1.966 RESID 33 (N): CA 52.157 52.157 53.538 -1.381 RESID 33 (N): CB 38.267 38.267 40.859 -2.592 RESID 33 (N): H 7.902 7.902 7.809 0.093 RESID 34 (I): N 120.038 120.038 119.413 0.625 RESID 34 (I): C 175.607 175.607 174.203 1.404 RESID 34 (I): CA 60.550 60.550 60.465 0.084 RESID 34 (I): CB 38.964 38.964 41.616 -2.652 RESID 34 (I): H 7.443 7.443 7.768 -0.325 RESID 35 (V): N 129.435 129.435 126.133 3.302 RESID 35 (V): C 175.386 175.386 174.634 0.752 RESID 35 (V): CA 60.026 60.026 60.154 -0.128 RESID 35 (V): CB 34.781 34.781 35.703 -0.922 RESID 35 (V): H 9.533 9.533 8.939 0.594 RESID 36 (A): N 130.571 130.571 129.522 1.049 RESID 36 (A): C 177.347 177.347 176.196 1.151 RESID 36 (A): CA 52.399 52.399 51.903 0.496 RESID 36 (A): CB 17.858 17.858 18.645 -0.787 RESID 36 (A): H 8.665 8.665 8.474 0.191 RESID 37 (V): N 115.395 115.395 121.391 -5.996 RESID 37 (V): C 174.455 174.455 176.149 -1.694 RESID 37 (V): CA 59.380 59.380 59.520 -0.140 RESID 37 (V): CB 32.943 32.943 34.610 -1.667 RESID 37 (V): H 8.079 8.079 8.220 -0.141 RESID 38 (G): N 107.672 107.672 107.680 -0.008 RESID 38 (G): C 173.364 173.364 175.723 -2.359 RESID 38 (G): CA 46.185 46.185 46.408 -0.223 RESID 38 (G): H 7.579 7.579 8.074 -0.495 RESID 39 (S): N 121.052 121.052 119.634 1.418 RESID 39 (S): C 175.570 175.570 176.484 -0.914 RESID 39 (S): CA 61.801 61.801 61.589 0.212 RESID 39 (S): CB 62.478 62.478 63.403 -0.925 RESID 39 (S): H 8.953 8.953 8.131 0.822 RESID 40 (L): N 121.553 121.553 121.961 -0.408 RESID 40 (L): C 180.203 180.203 177.758 2.445 RESID 40 (L): CA 58.129 58.129 58.082 0.047 RESID 40 (L): CB 41.753 41.753 41.954 -0.201 RESID 40 (L): H 8.195 8.195 7.312 0.883 RESID 41 (R): N 121.956 121.956 116.679 5.277 RESID 41 (R): C 177.323 177.323 178.179 -0.856 RESID 41 (R): CA 58.331 58.331 57.582 0.749 RESID 41 (R): CB 28.443 28.443 29.939 -1.496 RESID 41 (R): H 6.873 6.873 7.321 -0.448 RESID 42 (R): N 114.600 114.600 117.009 -2.409 RESID 42 (R): C 172.911 172.911 175.701 -2.790 RESID 42 (R): CA 57.242 57.242 56.913 0.328 RESID 42 (R): CB 29.140 29.140 30.955 -1.815 RESID 42 (R): H 7.438 7.438 8.064 -0.626 RESID 43 (E): N 113.354 113.354 117.062 -3.708 RESID 43 (E): C 175.999 175.999 175.440 0.559 RESID 43 (E): CA 56.556 56.556 57.254 -0.698 RESID 43 (E): CB 25.337 25.337 27.012 -1.675 RESID 43 (E): H 7.564 7.564 7.975 -0.411 RESID 44 (E): N 119.696 119.696 121.450 -1.754 RESID 44 (E): C 175.423 175.423 177.350 -1.927 RESID 44 (E): CA 56.838 56.838 57.031 -0.193 RESID 44 (E): CB 28.696 28.696 30.277 -1.581 RESID 44 (E): H 7.261 7.261 8.500 -1.239 RESID 45 (K): N 117.435 117.435 117.252 0.183 RESID 45 (K): C 177.715 177.715 175.210 2.505 RESID 45 (K): CA 59.219 59.219 57.236 1.983 RESID 45 (K): CB 32.119 32.119 33.719 -1.600 RESID 45 (K): H 7.938 7.938 8.074 -0.136 RESID 46 (M): N 115.847 115.847 117.789 -1.942 RESID 46 (M): CA 52.520 52.520 53.585 -1.065 RESID 46 (M): CB 33.450 33.450 35.221 -1.770 RESID 46 (M): H 7.595 7.595 7.664 -0.069 RESID 47 (L): N 121.627 121.627 122.658 -1.031 RESID 47 (L): CA 53.126 53.126 54.108 -0.982 RESID 47 (L): CB 43.070 43.070 43.585 -0.515 RESID 47 (L): H 9.220 9.220 8.871 0.349 RESID 49 (D): N 117.093 117.093 118.485 -1.392 RESID 49 (D): C 173.340 173.340 174.316 -0.976 RESID 49 (D): CA 51.794 51.794 53.604 -1.810 RESID 49 (D): CB 43.006 43.006 44.955 -1.948 RESID 49 (D): H 7.761 7.761 7.508 0.253 RESID 50 (V): N 119.012 119.012 119.788 -0.776 RESID 50 (V): C 173.070 173.070 174.040 -0.970 RESID 50 (V): CA 61.842 61.842 60.485 1.357 RESID 50 (V): CB 32.563 32.563 33.069 -0.506 RESID 50 (V): H 8.089 8.089 8.590 -0.501 RESID 51 (D): N 127.064 127.064 126.009 1.055 RESID 51 (D): C 174.565 174.565 175.460 -0.895 RESID 51 (D): CA 52.157 52.157 52.804 -0.647 RESID 51 (D): CB 42.640 42.640 43.377 -0.737 RESID 51 (D): H 8.069 8.069 8.141 -0.072 RESID 52 (L): N 121.627 121.627 120.048 1.579 RESID 52 (L): C 174.063 174.063 174.785 -0.722 RESID 52 (L): CA 52.682 52.682 53.512 -0.830 RESID 52 (L): CB 44.351 44.351 47.368 -3.017 RESID 52 (L): H 8.852 8.852 9.090 -0.238 RESID 53 (L): N 123.093 123.093 123.341 -0.248 RESID 53 (L): CA 55.991 55.991 54.189 1.802 RESID 53 (L): CB 42.133 42.133 44.683 -2.550 RESID 53 (L): H 9.362 9.362 9.086 0.276 RESID 54 (I): N 123.777 123.777 129.345 -5.568 RESID 54 (I): CA 55.062 55.062 59.056 -3.994 RESID 54 (I): CB 33.070 33.070 40.502 -7.432 RESID 54 (I): H 8.907 8.907 9.366 -0.459 RESID 58 (E): N 114.710 114.710 117.070 -2.360 RESID 58 (E): CA 54.377 54.377 55.862 -1.485 RESID 58 (E): CB 31.422 31.422 32.962 -1.540 RESID 58 (E): H 6.716 6.716 7.691 -0.975 RESID 61 (L): N 115.957 115.957 119.955 -3.998 RESID 61 (L): C 178.512 178.512 178.456 0.056 RESID 61 (L): CA 54.780 54.780 57.395 -2.615 RESID 61 (L): CB 41.119 41.119 41.842 -0.723 RESID 61 (L): H 7.307 7.307 7.814 -0.507 RESID 62 (L): N 120.038 120.038 119.583 0.455 RESID 62 (L): C 177.874 177.874 178.756 -0.882 RESID 62 (L): CA 58.936 58.936 58.532 0.404 RESID 62 (L): CB 40.739 40.739 41.931 -1.192 RESID 62 (L): H 7.327 7.327 8.264 -0.937 RESID 63 (K): N 114.600 114.600 116.029 -1.429 RESID 63 (K): C 175.460 175.460 177.704 -2.244 RESID 63 (K): CA 57.564 57.564 58.974 -1.410 RESID 63 (K): CB 30.725 30.725 32.488 -1.763 RESID 63 (K): H 7.973 7.973 7.795 0.178 RESID 64 (H): N 115.273 115.273 115.762 -0.489 RESID 64 (H): CA 56.112 56.112 55.710 0.402 RESID 64 (H): CB 32.436 32.436 30.474 1.962 RESID 64 (H): H 7.544 7.544 7.621 -0.077 RESID 65 (V): N 118.682 118.682 119.721 -1.039 RESID 65 (V): CA 66.038 66.038 63.041 2.997 RESID 65 (V): CB 30.027 30.027 32.498 -2.471 RESID 65 (V): H 6.787 6.787 7.405 -0.619 RESID 68 (N): N 112.108 112.108 117.881 -5.773 RESID 68 (N): C 174.884 174.884 173.988 0.896 RESID 68 (N): CA 51.027 51.027 52.400 -1.373 RESID 68 (N): CB 40.232 40.232 39.381 0.851 RESID 68 (N): H 7.009 7.009 8.317 -1.308 RESID 69 (I): N 123.325 123.325 123.823 -0.498 RESID 69 (I): C 174.394 174.394 175.244 -0.850 RESID 69 (I): CA 60.107 60.107 61.412 -1.305 RESID 69 (I): CB 38.267 38.267 38.760 -0.492 RESID 69 (I): H 7.150 7.150 8.122 -0.972 RESID 70 (R): N 126.722 126.722 125.274 1.448 RESID 70 (R): C 174.590 174.590 173.898 0.692 RESID 70 (R): CA 53.247 53.247 53.677 -0.430 RESID 70 (R): CB 32.372 32.372 32.971 -0.599 RESID 70 (R): H 8.902 8.902 9.148 -0.246 RESID 71 (I): N 119.978 119.978 119.705 0.273 RESID 71 (I): C 175.583 175.583 176.094 -0.511 RESID 71 (I): CA 59.824 59.824 59.644 0.180 RESID 71 (I): CB 37.760 37.760 40.756 -2.996 RESID 71 (I): H 7.491 7.491 8.779 -1.288 RESID 72 (K): N 128.530 128.530 125.029 3.501 RESID 72 (K): C 177.703 177.703 176.033 1.670 RESID 72 (K): CA 57.201 57.201 55.834 1.367 RESID 72 (K): CB 31.485 31.485 31.473 0.012 RESID 72 (K): H 8.523 8.523 8.588 -0.065 RESID 73 (G): N 113.806 113.806 110.224 3.582 RESID 73 (G): C 173.781 173.781 172.848 0.933 RESID 73 (G): CA 45.822 45.822 45.094 0.728 RESID 73 (G): H 8.791 8.791 8.368 0.423 RESID 74 (L): N 120.490 120.490 118.356 2.134 RESID 74 (L): C 175.840 175.840 173.526 2.314 RESID 74 (L): CA 53.691 53.691 54.358 -0.667 RESID 74 (L): CB 44.161 44.161 45.091 -0.930 RESID 74 (L): H 7.393 7.393 7.293 0.100 RESID 75 (S): N 120.038 120.038 115.608 4.430 RESID 75 (S): C 173.205 173.205 173.055 0.150 RESID 75 (S): CA 57.887 57.887 57.677 0.210 RESID 75 (S): CB 63.049 63.049 65.141 -2.092 RESID 75 (S): H 8.917 8.917 8.118 0.799 RESID 76 (F): N 119.586 119.586 117.803 1.783 RESID 76 (F): C 173.536 173.536 173.674 -0.138 RESID 76 (F): CA 55.426 55.426 55.999 -0.573 RESID 76 (F): CB 42.006 42.006 42.169 -0.163 RESID 76 (F): H 8.003 8.003 8.376 -0.373 RESID 77 (S): N 114.943 114.943 117.443 -2.500 RESID 77 (S): C 173.438 173.438 172.876 0.562 RESID 77 (S): CA 56.152 56.152 57.208 -1.056 RESID 77 (S): CB 65.204 65.204 65.578 -0.374 RESID 77 (S): H 8.907 8.907 8.813 0.094 RESID 78 (V): N 124.791 124.791 124.007 0.784 RESID 78 (V): CA 62.044 62.044 60.286 1.758 RESID 78 (V): CB 32.182 32.182 33.883 -1.701 RESID 78 (V): H 8.892 8.892 8.439 0.453 RESID 79 (K): N 129.667 129.667 129.422 0.245 RESID 79 (K): CA 56.192 56.192 54.028 2.164 RESID 79 (K): CB 32.372 32.372 34.444 -2.072 RESID 79 (K): H 9.049 9.049 8.750 0.299 RESID 82 (G): N 117.263 117.263 114.393 2.870 RESID 82 (G): C 171.710 171.710 174.521 -2.811 RESID 82 (G): CA 43.925 43.925 46.652 -2.727 RESID 82 (G): H 8.044 8.044 8.719 -0.675 RESID 83 (E): N 117.203 117.203 121.506 -4.303 RESID 83 (E): C 178.695 178.695 177.533 1.162 RESID 83 (E): CA 58.977 58.977 56.894 2.083 RESID 83 (E): CB 29.837 29.837 30.027 -0.190 RESID 83 (E): H 8.296 8.296 8.323 -0.027 RESID 84 (R): N 113.818 113.818 118.780 -4.962 RESID 84 (R): C 175.877 175.877 175.203 0.674 RESID 84 (R): CA 53.731 53.731 55.305 -1.574 RESID 84 (R): CB 31.295 31.295 29.666 1.629 RESID 84 (R): H 8.342 8.342 7.935 0.407 RESID 85 (K): N 119.354 119.354 121.540 -2.186 RESID 85 (K): C 174.516 174.516 174.086 0.430 RESID 85 (K): CA 54.740 54.740 54.953 -0.213 RESID 85 (K): CB 34.844 34.844 35.475 -0.631 RESID 85 (K): H 6.822 6.822 7.508 -0.686 RESID 86 (C): N 125.928 125.928 124.871 1.057 RESID 86 (C): C 171.600 171.600 173.242 -1.642 RESID 86 (C): CA 55.627 55.627 58.052 -2.425 RESID 86 (C): CB 30.344 30.344 30.339 0.005 RESID 86 (C): H 9.084 9.084 9.416 -0.332 RESID 87 (V): N 126.612 126.612 126.140 0.472 RESID 87 (V): C 174.431 174.431 174.669 -0.238 RESID 87 (V): CA 61.317 61.317 61.837 -0.520 RESID 87 (V): CB 33.196 33.196 32.377 0.819 RESID 87 (V): H 8.705 8.705 9.133 -0.428 RESID 88 (L): N 127.748 127.748 123.675 4.073 RESID 88 (L): C 175.227 175.227 174.799 0.428 RESID 88 (L): CA 52.520 52.520 52.818 -0.298 RESID 88 (L): CB 44.605 44.605 46.227 -1.621 RESID 88 (L): H 9.417 9.417 8.743 0.674 RESID 89 (F): N 120.981 120.981 119.483 1.498 RESID 89 (F): C 176.906 176.906 175.935 0.971 RESID 89 (F): CA 55.587 55.587 55.990 -0.403 RESID 89 (F): CB 38.901 38.901 42.004 -3.103 RESID 89 (F): H 8.937 8.937 8.857 0.080 RESID 90 (I): N 119.928 119.928 119.073 0.855 RESID 90 (I): C 173.781 173.781 175.042 -1.261 RESID 90 (I): CA 58.654 58.654 59.496 -0.842 RESID 90 (I): CB 40.612 40.612 38.632 1.980 RESID 90 (I): H 9.230 9.230 9.098 0.132 RESID 91 (E): N 124.339 124.339 125.690 -1.351 RESID 91 (E): C 175.607 175.607 175.435 0.172 RESID 91 (E): CA 54.619 54.619 54.674 -0.055 RESID 91 (E): CB 29.837 29.837 32.500 -2.663 RESID 91 (E): H 8.175 8.175 9.009 -0.834 RESID 92 (W): N 127.516 127.516 124.778 2.738 RESID 92 (W): C 175.203 175.203 176.264 -1.061 RESID 92 (W): CA 56.233 56.233 54.669 1.564 RESID 92 (W): CB 30.661 30.661 29.410 1.251 RESID 92 (W): H 9.306 9.306 8.586 0.720 RESID 93 (E): N 127.834 127.834 126.540 1.294 RESID 93 (E): C 175.668 175.668 176.342 -0.674 RESID 93 (E): CA 56.878 56.878 57.492 -0.614 RESID 93 (E): CB 26.034 26.034 28.011 -1.977 RESID 93 (E): H 8.796 8.796 9.229 -0.433 RESID 94 (K): N 108.931 108.931 110.883 -1.952 RESID 94 (K): C 175.423 175.423 175.852 -0.429 RESID 94 (K): CA 57.443 57.443 57.585 -0.142 RESID 94 (K): CB 28.633 28.633 30.724 -2.091 RESID 94 (K): H 8.498 8.498 8.629 -0.131 RESID 95 (K): N 121.737 121.737 120.930 0.807 RESID 95 (K): C 174.443 174.443 174.998 -0.555 RESID 95 (K): CA 54.417 54.417 56.308 -1.891 RESID 95 (K): CB 34.464 34.464 34.128 0.336 RESID 95 (K): H 7.761 7.761 7.674 0.087 RESID 96 (T): N 116.067 116.067 116.058 0.009 RESID 96 (T): C 174.296 174.296 173.485 0.811 RESID 96 (T): CA 61.115 61.115 61.100 0.015 RESID 96 (T): CB 69.450 69.450 71.312 -1.862 RESID 96 (T): H 7.761 7.761 8.056 -0.295 RESID 97 (Y): N 124.229 124.229 123.755 0.474 RESID 97 (Y): C 173.536 173.536 174.430 -0.894 RESID 97 (Y): CA 55.950 55.950 56.528 -0.578 RESID 97 (Y): CB 41.182 41.182 41.879 -0.697 RESID 97 (Y): H 9.018 9.018 9.223 -0.205 RESID 98 (Q): N 123.435 123.435 121.111 2.324 RESID 98 (Q): C 173.266 173.266 174.100 -0.834 RESID 98 (Q): CA 55.143 55.143 55.660 -0.517 RESID 98 (Q): CB 29.013 29.013 29.642 -0.629 RESID 98 (Q): H 8.781 8.781 9.187 -0.406 RESID 99 (L): N 130.119 130.119 127.291 2.828 RESID 99 (L): C 173.867 173.867 174.132 -0.265 RESID 99 (L): CA 52.520 52.520 53.172 -0.652 RESID 99 (L): CB 44.605 44.605 45.766 -1.161 RESID 99 (L): H 9.104 9.104 8.749 0.355 RESID 100 (D): N 125.182 125.182 127.405 -2.223 RESID 100 (D): C 172.837 172.837 174.395 -1.558 RESID 100 (D): CA 51.754 51.754 54.116 -2.362 RESID 100 (D): CB 39.344 39.344 43.441 -4.097 RESID 100 (D): H 9.089 9.089 8.646 0.443 RESID 101 (L): N 121.174 121.174 127.785 -6.611 RESID 101 (L): C 174.529 174.529 174.557 -0.028 RESID 101 (L): CA 51.915 51.915 53.739 -1.824 RESID 101 (L): CB 43.908 43.908 45.726 -1.818 RESID 101 (L): H 8.458 8.458 9.248 -0.790 RESID 102 (F): N 119.464 119.464 125.075 -5.611 RESID 102 (F): C 176.293 176.293 174.581 1.712 RESID 102 (F): CA 54.054 54.054 56.138 -2.084 RESID 102 (F): CB 41.880 41.880 42.906 -1.026 RESID 102 (F): H 8.281 8.281 9.303 -1.022 RESID 103 (T): N 108.576 108.576 117.974 -9.398 RESID 103 (T): C 174.933 174.933 173.291 1.642 RESID 103 (T): CA 57.726 57.726 60.175 -2.449 RESID 103 (T): CB 71.288 71.288 69.830 1.458 RESID 103 (T): H 7.872 7.872 8.181 -0.309 RESID 104 (A): N 122.885 122.885 128.779 -5.894 RESID 104 (A): C 175.754 175.754 175.042 0.712 RESID 104 (A): CA 50.018 50.018 49.651 0.367 RESID 104 (A): CB 22.485 22.485 22.950 -0.465 RESID 104 (A): H 8.660 8.660 9.317 -0.657 RESID 105 (L): N 120.881 120.881 119.743 1.138 RESID 105 (L): C 179.504 179.504 179.046 0.458 RESID 105 (L): CA 53.247 53.247 53.780 -0.533 RESID 105 (L): CB 41.753 41.753 43.282 -1.529 RESID 105 (L): H 8.226 8.226 8.325 -0.099 RESID 106 (A): N 124.901 124.901 124.240 0.661 RESID 106 (A): C 181.269 181.269 179.036 2.233 RESID 106 (A): CA 56.313 56.313 54.913 1.399 RESID 106 (A): CB 17.224 17.224 18.844 -1.620 RESID 106 (A): H 8.392 8.392 8.727 -0.335 RESID 107 (E): N 116.409 116.409 116.958 -0.549 RESID 107 (E): C 177.764 177.764 176.982 0.782 RESID 107 (E): CA 58.533 58.533 58.159 0.374 RESID 107 (E): CB 27.936 27.936 29.803 -1.867 RESID 107 (E): H 9.664 9.664 8.798 0.866 RESID 108 (E): N 116.189 116.189 117.726 -1.537 RESID 108 (E): CA 55.143 55.143 56.465 -1.322 RESID 108 (E): CB 29.837 29.837 29.241 0.596 RESID 108 (E): H 7.589 7.589 7.608 -0.019 RESID 109 (K): N 119.928 119.928 121.748 -1.820 RESID 109 (K): CA 62.851 62.851 61.198 1.653 RESID 109 (K): CB 30.471 30.471 30.465 0.006 RESID 109 (K): H 7.514 7.514 7.616 -0.102 RESID 111 (Y): N 114.930 114.930 119.083 -4.153 RESID 111 (Y): C 179.504 179.504 177.639 1.865 RESID 111 (Y): CA 59.017 59.017 61.383 -2.366 RESID 111 (Y): CB 35.668 35.668 37.682 -2.014 RESID 111 (Y): H 6.393 6.393 8.404 -2.011 RESID 112 (A): N 124.901 124.901 122.089 2.812 RESID 112 (A): C 179.173 179.173 179.261 -0.088 RESID 112 (A): CA 54.901 54.901 55.416 -0.515 RESID 112 (A): CB 18.112 18.112 18.317 -0.205 RESID 112 (A): H 8.554 8.554 8.391 0.163 RESID 113 (I): N 119.464 119.464 119.569 -0.105 RESID 113 (I): C 178.499 178.499 177.544 0.955 RESID 113 (I): CA 66.281 66.281 63.896 2.385 RESID 113 (I): CB 37.316 37.316 37.834 -0.518 RESID 113 (I): H 8.680 8.680 7.604 1.076 RESID 114 (F): N 122.922 122.922 122.110 0.812 RESID 114 (F): C 178.217 178.217 177.220 0.997 RESID 114 (F): CA 61.559 61.559 60.301 1.258 RESID 114 (F): CB 39.471 39.471 38.640 0.831 RESID 114 (F): H 7.721 7.721 8.073 -0.352 RESID 115 (H): N 118.560 118.560 117.504 1.056 RESID 115 (H): C 177.286 177.286 176.615 0.671 RESID 115 (H): CA 59.380 59.380 59.283 0.097 RESID 115 (H): CB 31.865 31.865 30.183 1.682 RESID 115 (H): H 8.155 8.155 8.150 0.005 RESID 116 (F): N 111.472 111.472 116.752 -5.280 RESID 116 (F): C 179.026 179.026 176.968 2.058 RESID 116 (F): CA 59.461 59.461 59.866 -0.405 RESID 116 (F): CB 37.189 37.189 38.962 -1.773 RESID 116 (F): H 8.564 8.564 7.797 0.767 RESID 117 (T): N 119.012 119.012 112.071 6.941 RESID 117 (T): C 172.935 172.935 175.240 -2.305 RESID 117 (T): CA 67.088 67.088 64.957 2.131 RESID 117 (T): CB 37.126 37.126 68.998 -31.872 RESID 117 (T): H 7.620 7.620 8.177 -0.557 RESID 118 (G): N 107.917 107.917 109.507 -1.590 RESID 118 (G): CA 44.167 44.167 42.310 1.857 RESID 118 (G): H 6.666 6.666 7.430 -0.764 RESID 121 (S): N 113.354 113.354 117.875 -4.521 RESID 121 (S): C 176.061 176.061 176.058 0.003 RESID 121 (S): CA 61.035 61.035 61.461 -0.426 RESID 121 (S): H 8.322 8.322 8.286 0.036 RESID 122 (Y): N 124.681 124.681 122.092 2.589 RESID 122 (Y): C 176.293 176.293 177.589 -1.296 RESID 122 (Y): CA 59.057 59.057 60.915 -1.858 RESID 122 (Y): CB 38.711 38.711 37.860 0.851 RESID 122 (Y): H 6.514 6.514 8.427 -1.913 RESID 123 (L): N 117.997 117.997 119.878 -1.881 RESID 123 (L): C 179.774 179.774 178.872 0.902 RESID 123 (L): CA 56.878 56.878 56.969 -0.091 RESID 123 (L): CB 39.978 39.978 41.143 -1.165 RESID 123 (L): H 7.428 7.428 7.282 0.146 RESID 124 (I): N 119.012 119.012 120.269 -1.257 RESID 124 (I): C 178.830 178.830 177.799 1.031 RESID 124 (I): CA 65.151 65.151 65.330 -0.179 RESID 124 (I): CB 37.063 37.063 37.343 -0.280 RESID 124 (I): H 8.453 8.453 8.440 0.013 RESID 125 (R): N 121.174 121.174 119.982 1.192 RESID 125 (R): C 179.762 179.762 178.651 1.111 RESID 125 (R): CA 59.057 59.057 59.064 -0.007 RESID 125 (R): CB 28.950 28.950 29.439 -0.489 RESID 125 (R): H 7.004 7.004 8.130 -1.126 RESID 126 (I): N 122.299 122.299 120.890 1.409 RESID 126 (I): C 178.352 178.352 177.703 0.649 RESID 126 (I): CA 62.205 62.205 64.641 -2.436 RESID 126 (I): CB 35.415 35.415 37.124 -1.709 RESID 126 (I): H 7.579 7.579 7.888 -0.309 RESID 127 (R): N 119.354 119.354 120.422 -1.068 RESID 127 (R): C 179.786 179.786 178.754 1.032 RESID 127 (R): CA 59.986 59.986 59.783 0.202 RESID 127 (R): CB 29.330 29.330 30.121 -0.791 RESID 127 (R): H 8.715 8.715 8.082 0.633 RESID 128 (A): N 122.873 122.873 120.597 2.276 RESID 128 (A): C 180.325 180.325 179.368 0.957 RESID 128 (A): CA 54.740 54.740 54.675 0.065 RESID 128 (A): CB 17.161 17.161 18.229 -1.068 RESID 128 (A): H 7.978 7.978 8.174 -0.196 RESID 129 (A): N 121.846 121.846 121.686 0.160 RESID 129 (A): C 181.539 181.539 180.238 1.301 RESID 129 (A): CA 54.498 54.498 54.709 -0.211 RESID 129 (A): CB 17.478 17.478 18.611 -1.133 RESID 129 (A): H 7.519 7.519 7.863 -0.344 RESID 130 (L): N 119.134 119.134 118.759 0.375 RESID 130 (L): C 179.909 179.909 178.858 1.051 RESID 130 (L): CA 56.999 56.999 57.194 -0.195 RESID 130 (L): CB 40.422 40.422 41.729 -1.307 RESID 130 (L): H 8.296 8.296 8.741 -0.445 RESID 131 (K): N 122.299 122.299 119.858 2.441 RESID 131 (K): C 180.289 180.289 179.502 0.787 RESID 131 (K): CA 59.017 59.017 59.569 -0.552 RESID 131 (K): CB 31.232 31.232 32.111 -0.879 RESID 131 (K): H 8.281 8.281 7.899 0.382 RESID 132 (K): N 118.743 118.743 118.755 -0.012 RESID 132 (K): C 177.482 177.482 177.735 -0.253 RESID 132 (K): CA 58.492 58.492 58.361 0.131 RESID 132 (K): CB 31.232 31.232 32.365 -1.133 RESID 132 (K): H 7.317 7.317 7.498 -0.181 RESID 133 (K): N 117.093 117.093 117.251 -0.158 RESID 133 (K): C 174.614 174.614 176.093 -1.479 RESID 133 (K): CA 54.780 54.780 55.852 -1.072 RESID 133 (K): CB 32.182 32.182 33.045 -0.863 RESID 133 (K): H 7.327 7.327 7.671 -0.344 RESID 134 (N): N 113.012 113.012 115.597 -2.585 RESID 134 (N): C 173.965 173.965 173.456 0.509 RESID 134 (N): CA 54.296 54.296 54.454 -0.158 RESID 134 (N): CB 36.175 36.175 36.944 -0.769 RESID 134 (N): H 7.938 7.938 7.830 0.108 RESID 135 (Y): N 115.725 115.725 119.151 -3.426 RESID 135 (Y): C 176.342 176.342 175.089 1.253 RESID 135 (Y): CA 55.668 55.668 57.914 -2.246 RESID 135 (Y): CB 41.563 41.563 40.115 1.448 RESID 135 (Y): H 7.741 7.741 8.432 -0.691 RESID 136 (K): N 122.641 122.641 124.461 -1.820 RESID 136 (K): C 173.475 173.475 174.571 -1.096 RESID 136 (K): CA 54.901 54.901 54.647 0.255 RESID 136 (K): CB 34.718 34.718 36.654 -1.936 RESID 136 (K): H 9.296 9.296 8.825 0.471 RESID 137 (L): N 127.284 127.284 123.099 4.185 RESID 137 (L): C 175.423 175.423 176.502 -1.079 RESID 137 (L): CA 53.126 53.126 53.145 -0.019 RESID 137 (L): CB 45.746 45.746 42.196 3.550 RESID 137 (L): H 8.776 8.776 8.461 0.315 RESID 138 (N): N 125.818 125.818 119.613 6.205 RESID 138 (N): C 174.933 174.933 175.374 -0.441 RESID 138 (N): CA 52.117 52.117 52.079 0.038 RESID 138 (N): CB 37.506 37.506 41.704 -4.198 RESID 138 (N): H 8.811 8.811 8.244 0.567 RESID 139 (Q): N 116.861 116.861 119.308 -2.447 RESID 139 (Q): CA 56.838 56.838 57.981 -1.143 RESID 139 (Q): CB 25.717 25.717 28.500 -2.783 RESID 139 (Q): H 9.220 9.220 8.821 0.399 RESID 140 (Y): N 120.600 120.600 117.669 2.931 RESID 140 (Y): CA 56.757 56.757 57.307 -0.550 RESID 140 (Y): CB 37.570 37.570 37.768 -0.198 RESID 140 (Y): H 8.549 8.549 7.655 0.894 RESID 141 (G): N 105.986 105.986 107.819 -1.833 RESID 141 (G): CA 43.844 43.844 44.375 -0.531 RESID 141 (G): H 7.186 7.186 7.878 -0.692 RESID 142 (L): N 120.038 120.038 116.500 3.538 RESID 142 (L): C 173.340 173.340 175.894 -2.554 RESID 142 (L): CA 52.520 52.520 53.256 -0.736 RESID 142 (L): CB 44.351 44.351 43.462 0.889 RESID 142 (L): H 7.539 7.539 8.366 -0.827 RESID 143 (F): N 124.229 124.229 119.078 5.151 RESID 143 (F): C 173.977 173.977 175.104 -1.127 RESID 143 (F): CA 52.641 52.641 55.351 -2.710 RESID 143 (F): CB 44.668 44.668 40.534 4.134 RESID 143 (F): H 9.084 9.084 9.009 0.075 RESID 144 (K): N 127.858 127.858 123.175 4.683 RESID 144 (K): C 175.092 175.092 176.743 -1.651 RESID 144 (K): CA 58.856 58.856 54.199 4.657 RESID 144 (K): CB 38.584 38.584 34.794 3.791 RESID 144 (K): H 9.281 9.281 8.928 0.353 RESID 145 (N): N 128.188 128.188 125.276 2.912 RESID 145 (N): C 175.779 175.779 175.073 0.706 RESID 145 (N): CA 57.726 57.726 54.502 3.224 RESID 145 (N): CB 34.654 34.654 37.852 -3.198 RESID 145 (N): H 9.205 9.205 9.287 -0.082 RESID 146 (Q): N 129.655 129.655 113.408 16.247 RESID 146 (Q): C 175.399 175.399 174.259 1.140 RESID 146 (Q): CA 58.815 58.815 57.144 1.671 RESID 146 (Q): CB 32.626 32.626 28.236 4.390 RESID 146 (Q): H 8.983 8.983 8.699 0.284 RESID 147 (T): N 117.936 117.936 115.842 2.094 RESID 147 (T): C 173.254 173.254 173.388 -0.134 RESID 147 (T): CA 61.721 61.721 61.534 0.187 RESID 147 (T): CB 70.274 70.274 69.634 0.640 RESID 147 (T): H 8.029 8.029 7.838 0.191 RESID 148 (L): N 130.681 130.681 130.974 -0.293 RESID 148 (L): CA 55.466 55.466 55.420 0.046 RESID 148 (L): CB 41.689 41.689 42.813 -1.124 RESID 148 (L): H 8.635 8.635 8.848 -0.213 RESID 149 (V): N 130.803 130.803 128.310 2.493 RESID 149 (V): CA 59.178 59.178 58.176 1.002 RESID 149 (V): CB 31.675 31.675 35.812 -4.137 RESID 149 (V): H 8.968 8.968 9.318 -0.350 RESID 151 (L): N 124.290 124.290 121.608 2.682 RESID 151 (L): CA 54.013 54.013 56.569 -2.556 RESID 151 (L): CB 44.098 44.098 40.785 3.313 RESID 151 (L): H 7.872 7.872 8.306 -0.434 RESID 153 (I): N 114.943 114.943 113.746 1.197 RESID 153 (I): C 175.877 175.877 174.482 1.395 RESID 153 (I): CA 58.694 58.694 59.099 -0.405 RESID 153 (I): CB 41.689 41.689 40.002 1.687 RESID 153 (I): H 7.125 7.125 7.740 -0.615 RESID 154 (T): N 111.766 111.766 112.708 -0.942 RESID 154 (T): C 174.945 174.945 173.791 1.154 RESID 154 (T): CA 62.124 62.124 61.520 0.604 RESID 154 (T): CB 70.718 70.718 69.586 1.132 RESID 154 (T): H 9.286 9.286 8.281 1.005 RESID 155 (T): N 111.766 111.766 112.699 -0.933 RESID 155 (T): CA 58.936 58.936 60.395 -1.459 RESID 155 (T): CB 72.683 72.683 71.868 0.815 RESID 155 (T): H 7.645 7.645 7.427 0.218 RESID 157 (K): N 119.464 119.464 118.957 0.507 RESID 157 (K): C 178.781 178.781 178.479 0.302 RESID 157 (K): CA 60.026 60.026 59.943 0.083 RESID 157 (K): CB 31.422 31.422 31.741 -0.320 RESID 157 (K): H 8.175 8.175 8.299 -0.124 RESID 158 (E): N 118.340 118.340 117.672 0.668 RESID 158 (E): C 178.867 178.867 178.813 0.054 RESID 158 (E): CA 58.492 58.492 59.012 -0.520 RESID 158 (E): CB 29.330 29.330 28.654 0.676 RESID 158 (E): H 7.519 7.519 8.343 -0.824 RESID 159 (L): N 120.710 120.710 120.754 -0.044 RESID 159 (L): C 176.526 176.526 178.382 -1.856 RESID 159 (L): CA 58.170 58.170 58.428 -0.258 RESID 159 (L): CB 39.915 39.915 41.536 -1.621 RESID 159 (L): H 7.524 7.524 7.896 -0.372 RESID 160 (I): N 118.217 118.217 119.000 -0.783 RESID 160 (I): C 177.213 177.213 178.127 -0.914 RESID 160 (I): CA 65.030 65.030 65.373 -0.343 RESID 160 (I): CB 37.506 37.506 37.169 0.337 RESID 160 (I): H 7.741 7.741 7.866 -0.125 RESID 161 (K): N 118.450 118.450 120.109 -1.659 RESID 161 (K): C 180.999 180.999 179.816 1.183 RESID 161 (K): CA 58.815 58.815 59.550 -0.735 RESID 161 (K): CB 30.978 30.978 32.158 -1.180 RESID 161 (K): H 7.382 7.382 8.022 -0.640 RESID 162 (E): N 121.846 121.846 120.402 1.444 RESID 162 (E): C 178.818 178.818 178.506 0.312 RESID 162 (E): CA 58.049 58.049 58.530 -0.481 RESID 162 (E): CB 27.936 27.936 29.294 -1.358 RESID 162 (E): H 8.210 8.210 7.824 0.386 RESID 163 (L): N 116.751 116.751 116.121 0.630 RESID 163 (L): C 176.784 176.784 177.468 -0.684 RESID 163 (L): CA 55.022 55.022 54.913 0.109 RESID 163 (L): CB 41.309 41.309 41.851 -0.542 RESID 163 (L): H 7.796 7.796 7.418 0.378 RESID 164 (G): N 104.849 104.849 105.660 -0.811 RESID 164 (G): C 174.492 174.492 173.946 0.546 RESID 164 (G): CA 44.732 44.732 45.365 -0.633 RESID 164 (G): H 7.589 7.589 7.568 0.021 RESID 165 (F): N 118.902 118.902 118.753 0.149 RESID 165 (F): CA 55.668 55.668 56.410 -0.742 RESID 165 (F): CB 40.485 40.485 42.119 -1.634 RESID 165 (F): H 7.251 7.251 7.592 -0.341 RESID 166 (T): N 117.093 117.093 117.459 -0.366 RESID 166 (T): CA 62.245 62.245 61.454 0.791 RESID 166 (T): CB 69.323 69.323 69.183 0.140 RESID 166 (T): H 8.407 8.407 8.197 0.210 RESID 168 (R): N 127.431 127.431 121.616 5.815 RESID 168 (R): CA 52.238 52.238 54.356 -2.118 RESID 168 (R): CB 31.992 31.992 33.681 -1.689 RESID 168 (R): H 7.160 7.160 8.428 -1.268 RESID 171 (K): N 113.574 113.574 117.008 -3.434 RESID 171 (K): C 176.416 176.416 176.962 -0.546 RESID 171 (K): CA 57.605 57.605 58.431 -0.826 RESID 171 (K): CB 31.929 31.929 31.484 0.445 RESID 171 (K): H 8.210 8.210 8.226 -0.016 RESID 172 (K): N 117.313 117.313 117.124 0.189 RESID 172 (K): C 175.717 175.717 176.008 -0.291 RESID 172 (K): CA 54.175 54.175 56.214 -2.039 RESID 172 (K): CB 31.612 31.612 32.942 -1.330 RESID 172 (K): H 7.761 7.761 7.554 0.207 RESID 173 (R): N 122.056 122.056 118.024 4.032 RESID 173 (R): C 172.850 172.850 175.523 -2.673 RESID 173 (R): CA 56.878 56.878 56.552 0.326 RESID 173 (R): CB 28.506 28.506 27.835 0.671 RESID 173 (R): H 6.885 6.885 7.598 -0.713 N HA C CA CB H RESID 3 (T): -0.818 ----- 0.657 0.073 0.321 0.247 RESID 4 (L): -0.733 ----- -0.062 -0.289 -2.473 -0.209 RESID 5 (I): -1.296 ----- 0.670 -0.917 -0.437 -0.319 RESID 6 (Q): 2.206 ----- 0.301 -0.805 0.542 -0.226 RESID 7 (G): 0.788 ----- -1.452 -0.191 ----- 0.636 RESID 8 (K): -1.354 ----- 0.633 0.638 -0.590 1.056 RESID 9 (K): 0.891 ----- 0.550 0.205 -1.011 -0.476 RESID 10 (I): 0.718 ----- -0.175 -1.434 -1.761 -0.682 RESID 11 (V): 0.007 ----- -0.753 0.485 -0.543 -0.570 RESID 12 (N): -1.266 ----- -0.274 -0.242 -0.853 -0.787 RESID 13 (H): -0.096 ----- 0.096 -0.523 0.671 -0.658 RESID 14 (L): -3.309 ----- 0.842 -1.486 -0.410 -0.288 RESID 15 (R): 1.088 ----- -1.984 1.315 -1.393 -0.547 RESID 16 (S): -6.392 ----- 0.930 -3.099 -0.309 -0.688 RESID 17 (R): 1.011 ----- 0.605 1.261 1.241 -0.474 RESID 18 (L): -3.534 ----- 2.242 0.340 -3.737 0.932 RESID 19 (A): -0.249 ----- -1.013 -0.743 0.609 -0.359 RESID 20 (F): -4.290 ----- -1.302 0.748 -1.056 -0.315 RESID 21 (E): -0.120 ----- -0.409 0.166 -0.438 -1.195 RESID 22 (Y): -0.342 ----- 0.201 -1.084 -1.050 -0.338 RESID 23 (N): 2.615 ----- 0.342 -0.475 -1.313 -0.173 RESID 24 (G): 1.965 ----- -0.115 -0.038 ----- 0.369 RESID 25 (Q): 0.490 ----- -1.140 -0.908 0.325 -0.159 RESID 26 (L): 0.123 ----- -0.244 -0.346 -1.659 -0.178 RESID 27 (I): 3.498 ----- 0.851 -0.390 -2.390 -0.073 RESID 28 (K): -1.488 ----- 1.047 1.908 -1.376 -0.196 RESID 29 (I): 4.408 ----- 1.550 -0.170 -2.615 -0.722 RESID 30 (L): 7.050 ----- 0.692 1.249 -4.736 0.565 RESID 31 (S): 1.380 ----- 1.741 0.519 -1.205 -0.283 RESID 32 (K): -3.407 ----- -1.021 -0.804 -2.122 -0.272 RESID 33 (N): 3.684 ----- -1.966 -1.381 -2.592 0.093 RESID 34 (I): 0.625 ----- 1.404 0.084 -2.652 -0.325 RESID 35 (V): 3.302 ----- 0.752 -0.128 -0.922 0.594 RESID 36 (A): 1.049 ----- 1.151 0.496 -0.787 0.191 RESID 37 (V): -5.996 ----- -1.694 -0.140 -1.667 -0.141 RESID 38 (G): -0.008 ----- -2.359 -0.223 ----- -0.495 RESID 39 (S): 1.418 ----- -0.914 0.212 -0.925 0.822 RESID 40 (L): -0.408 ----- 2.445 0.047 -0.201 0.883 RESID 41 (R): 5.277 ----- -0.856 0.749 -1.496 -0.448 RESID 42 (R): -2.409 ----- -2.790 0.328 -1.815 -0.626 RESID 43 (E): -3.708 ----- 0.559 -0.698 -1.675 -0.411 RESID 44 (E): -1.754 ----- -1.927 -0.193 -1.581 -1.239 RESID 45 (K): 0.183 ----- 2.505 1.983 -1.600 -0.136 RESID 46 (M): -1.942 ----- ----- -1.065 -1.770 -0.069 RESID 47 (L): -1.031 ----- ----- -0.982 -0.515 0.349 RESID 49 (D): -1.392 ----- -0.976 -1.810 -1.948 0.253 RESID 50 (V): -0.776 ----- -0.970 1.357 -0.506 -0.501 RESID 51 (D): 1.055 ----- -0.895 -0.647 -0.737 -0.072 RESID 52 (L): 1.579 ----- -0.722 -0.830 -3.017 -0.238 RESID 53 (L): -0.248 ----- ----- 1.802 -2.550 0.276 RESID 54 (I): -5.568 ----- ----- -3.994 -7.432 -0.459 RESID 58 (E): -2.360 ----- ----- -1.485 -1.540 -0.975 RESID 61 (L): -3.998 ----- 0.056 -2.615 -0.723 -0.507 RESID 62 (L): 0.455 ----- -0.882 0.404 -1.192 -0.937 RESID 63 (K): -1.429 ----- -2.244 -1.410 -1.763 0.178 RESID 64 (H): -0.489 ----- ----- 0.402 1.962 -0.077 RESID 65 (V): -1.039 ----- ----- 2.997 -2.471 -0.619 RESID 68 (N): -5.773 ----- 0.896 -1.373 0.851 -1.308 RESID 69 (I): -0.498 ----- -0.850 -1.305 -0.492 -0.972 RESID 70 (R): 1.448 ----- 0.692 -0.430 -0.599 -0.246 RESID 71 (I): 0.273 ----- -0.511 0.180 -2.996 -1.288 RESID 72 (K): 3.501 ----- 1.670 1.367 0.012 -0.065 RESID 73 (G): 3.582 ----- 0.933 0.728 ----- 0.423 RESID 74 (L): 2.134 ----- 2.314 -0.667 -0.930 0.100 RESID 75 (S): 4.430 ----- 0.150 0.210 -2.092 0.799 RESID 76 (F): 1.783 ----- -0.138 -0.573 -0.163 -0.373 RESID 77 (S): -2.500 ----- 0.562 -1.056 -0.374 0.094 RESID 78 (V): 0.784 ----- ----- 1.758 -1.701 0.453 RESID 79 (K): 0.245 ----- ----- 2.164 -2.072 0.299 RESID 82 (G): 2.870 ----- -2.811 -2.727 ----- -0.675 RESID 83 (E): -4.303 ----- 1.162 2.083 -0.190 -0.027 RESID 84 (R): -4.962 ----- 0.674 -1.574 1.629 0.407 RESID 85 (K): -2.186 ----- 0.430 -0.213 -0.631 -0.686 RESID 86 (C): 1.057 ----- -1.642 -2.425 0.005 -0.332 RESID 87 (V): 0.472 ----- -0.238 -0.520 0.819 -0.428 RESID 88 (L): 4.073 ----- 0.428 -0.298 -1.621 0.674 RESID 89 (F): 1.498 ----- 0.971 -0.403 -3.103 0.080 RESID 90 (I): 0.855 ----- -1.261 -0.842 1.980 0.132 RESID 91 (E): -1.351 ----- 0.172 -0.055 -2.663 -0.834 RESID 92 (W): 2.738 ----- -1.061 1.564 1.251 0.720 RESID 93 (E): 1.294 ----- -0.674 -0.614 -1.977 -0.433 RESID 94 (K): -1.952 ----- -0.429 -0.142 -2.091 -0.131 RESID 95 (K): 0.807 ----- -0.555 -1.891 0.336 0.087 RESID 96 (T): 0.009 ----- 0.811 0.015 -1.862 -0.295 RESID 97 (Y): 0.474 ----- -0.894 -0.578 -0.697 -0.205 RESID 98 (Q): 2.324 ----- -0.834 -0.517 -0.629 -0.406 RESID 99 (L): 2.828 ----- -0.265 -0.652 -1.161 0.355 RESID 100 (D): -2.223 ----- -1.558 -2.362 -4.097 0.443 RESID 101 (L): -6.611 ----- -0.028 -1.824 -1.818 -0.790 RESID 102 (F): -5.611 ----- 1.712 -2.084 -1.026 -1.022 RESID 103 (T): -9.398 ----- 1.642 -2.449 1.458 -0.309 RESID 104 (A): -5.894 ----- 0.712 0.367 -0.465 -0.657 RESID 105 (L): 1.138 ----- 0.458 -0.533 -1.529 -0.099 RESID 106 (A): 0.661 ----- 2.233 1.399 -1.620 -0.335 RESID 107 (E): -0.549 ----- 0.782 0.374 -1.867 0.866 RESID 108 (E): -1.537 ----- ----- -1.322 0.596 -0.019 RESID 109 (K): -1.820 ----- ----- 1.653 0.006 -0.102 RESID 111 (Y): -4.153 ----- 1.865 -2.366 -2.014 -2.011 RESID 112 (A): 2.812 ----- -0.088 -0.515 -0.205 0.163 RESID 113 (I): -0.105 ----- 0.955 2.385 -0.518 1.076 RESID 114 (F): 0.812 ----- 0.997 1.258 0.831 -0.352 RESID 115 (H): 1.056 ----- 0.671 0.097 1.682 0.005 RESID 116 (F): -5.280 ----- 2.058 -0.405 -1.773 0.767 RESID 117 (T): 6.941 ----- -2.305 2.131 -31.872 -0.557 RESID 118 (G): -1.590 ----- ----- 1.857 ----- -0.764 RESID 121 (S): -4.521 ----- 0.003 -0.426 ----- 0.036 RESID 122 (Y): 2.589 ----- -1.296 -1.858 0.851 -1.913 RESID 123 (L): -1.881 ----- 0.902 -0.091 -1.165 0.146 RESID 124 (I): -1.257 ----- 1.031 -0.179 -0.280 0.013 RESID 125 (R): 1.192 ----- 1.111 -0.007 -0.489 -1.126 RESID 126 (I): 1.409 ----- 0.649 -2.436 -1.709 -0.309 RESID 127 (R): -1.068 ----- 1.032 0.202 -0.791 0.633 RESID 128 (A): 2.276 ----- 0.957 0.065 -1.068 -0.196 RESID 129 (A): 0.160 ----- 1.301 -0.211 -1.133 -0.344 RESID 130 (L): 0.375 ----- 1.051 -0.195 -1.307 -0.445 RESID 131 (K): 2.441 ----- 0.787 -0.552 -0.879 0.382 RESID 132 (K): -0.012 ----- -0.253 0.131 -1.133 -0.181 RESID 133 (K): -0.158 ----- -1.479 -1.072 -0.863 -0.344 RESID 134 (N): -2.585 ----- 0.509 -0.158 -0.769 0.108 RESID 135 (Y): -3.426 ----- 1.253 -2.246 1.448 -0.691 RESID 136 (K): -1.820 ----- -1.096 0.255 -1.936 0.471 RESID 137 (L): 4.185 ----- -1.079 -0.019 3.550 0.315 RESID 138 (N): 6.205 ----- -0.441 0.038 -4.198 0.567 RESID 139 (Q): -2.447 ----- ----- -1.143 -2.783 0.399 RESID 140 (Y): 2.931 ----- ----- -0.550 -0.198 0.894 RESID 141 (G): -1.833 ----- ----- -0.531 ----- -0.692 RESID 142 (L): 3.538 ----- -2.554 -0.736 0.889 -0.827 RESID 143 (F): 5.151 ----- -1.127 -2.710 4.134 0.075 RESID 144 (K): 4.683 ----- -1.651 4.657 3.791 0.353 RESID 145 (N): 2.912 ----- 0.706 3.224 -3.198 -0.082 RESID 146 (Q): 16.247 ----- 1.140 1.671 4.390 0.284 RESID 147 (T): 2.094 ----- -0.134 0.187 0.640 0.191 RESID 148 (L): -0.293 ----- ----- 0.046 -1.124 -0.213 RESID 149 (V): 2.493 ----- ----- 1.002 -4.137 -0.350 RESID 151 (L): 2.682 ----- ----- -2.556 3.313 -0.434 RESID 153 (I): 1.197 ----- 1.395 -0.405 1.687 -0.615 RESID 154 (T): -0.942 ----- 1.154 0.604 1.132 1.005 RESID 155 (T): -0.933 ----- ----- -1.459 0.815 0.218 RESID 157 (K): 0.507 ----- 0.302 0.083 -0.320 -0.124 RESID 158 (E): 0.668 ----- 0.054 -0.520 0.676 -0.824 RESID 159 (L): -0.044 ----- -1.856 -0.258 -1.621 -0.372 RESID 160 (I): -0.783 ----- -0.914 -0.343 0.337 -0.125 RESID 161 (K): -1.659 ----- 1.183 -0.735 -1.180 -0.640 RESID 162 (E): 1.444 ----- 0.312 -0.481 -1.358 0.386 RESID 163 (L): 0.630 ----- -0.684 0.109 -0.542 0.378 RESID 164 (G): -0.811 ----- 0.546 -0.633 ----- 0.021 RESID 165 (F): 0.149 ----- ----- -0.742 -1.634 -0.341 RESID 166 (T): -0.366 ----- ----- 0.791 0.140 0.210 RESID 168 (R): 5.815 ----- ----- -2.118 -1.689 -1.268 RESID 171 (K): -3.434 ----- -0.546 -0.826 0.445 -0.016 RESID 172 (K): 0.189 ----- -0.291 -2.039 -1.330 0.207 RESID 173 (R): 4.032 ----- -2.673 0.326 0.671 -0.713 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 153 Average Difference: -0.107 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 131 Average Difference: -0.018 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 153 Average Difference: 0.240 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 3.236 ppm Count: 144 Average Difference: 1.038 +/- 3.075 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 153 Average Difference: 0.158 +/- 0.561 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 125.497 -2.685 RESID 2 (L): C 175.742 175.742 176.273 -0.531 RESID 2 (L): CA 54.134 54.134 53.661 0.473 RESID 2 (L): CB 42.842 42.842 44.998 -2.156 RESID 2 (L): H 8.756 8.756 8.630 0.126 RESID 3 (T): N 113.000 113.000 113.914 -0.914 RESID 3 (T): C 175.938 175.938 175.213 0.725 RESID 3 (T): CA 60.550 60.550 60.628 -0.078 RESID 3 (T): CB 70.781 70.781 70.477 0.304 RESID 3 (T): H 8.428 8.428 8.153 0.275 RESID 4 (L): N 122.531 122.531 123.263 -0.732 RESID 4 (L): C 178.463 178.463 178.579 -0.116 RESID 4 (L): CA 58.129 58.129 58.522 -0.393 RESID 4 (L): CB 39.534 39.534 42.024 -2.490 RESID 4 (L): H 7.731 7.731 7.909 -0.178 RESID 5 (I): N 115.505 115.505 117.694 -2.189 RESID 5 (I): C 178.573 178.573 177.852 0.721 RESID 5 (I): CA 63.738 63.738 64.373 -0.635 RESID 5 (I): CB 36.872 36.872 37.312 -0.440 RESID 5 (I): H 7.645 7.645 7.993 -0.348 RESID 6 (Q): N 121.626 121.626 119.450 2.176 RESID 6 (Q): C 179.014 179.014 178.743 0.271 RESID 6 (Q): CA 58.331 58.331 59.169 -0.838 RESID 6 (Q): CB 28.189 28.189 27.638 0.551 RESID 6 (Q): H 7.645 7.645 8.017 -0.372 RESID 7 (G): N 107.684 107.684 106.875 0.809 RESID 7 (G): C 174.749 174.749 176.184 -1.435 RESID 7 (G): CA 46.790 46.790 46.822 -0.032 RESID 7 (G): H 8.660 8.660 8.124 0.536 RESID 8 (K): N 120.942 120.942 122.416 -1.474 RESID 8 (K): C 179.455 179.455 178.745 0.710 RESID 8 (K): CA 59.905 59.905 59.135 0.770 RESID 8 (K): CB 31.422 31.422 32.264 -0.842 RESID 8 (K): H 8.518 8.518 7.643 0.875 RESID 9 (K): N 120.710 120.710 119.820 0.890 RESID 9 (K): C 179.823 179.823 179.288 0.535 RESID 9 (K): CA 59.622 59.622 59.672 -0.050 RESID 9 (K): CB 31.295 31.295 32.478 -1.183 RESID 9 (K): H 7.731 7.731 8.158 -0.427 RESID 10 (I): N 121.345 121.345 121.192 0.153 RESID 10 (I): C 177.789 177.789 178.118 -0.329 RESID 10 (I): CA 64.465 64.465 66.056 -1.591 RESID 10 (I): CB 36.365 36.365 38.308 -1.943 RESID 10 (I): H 7.711 7.711 8.385 -0.674 RESID 11 (V): N 120.258 120.258 119.919 0.339 RESID 11 (V): C 177.372 177.372 177.544 -0.172 RESID 11 (V): CA 67.451 67.451 67.488 -0.037 RESID 11 (V): CB 30.534 30.534 31.610 -1.076 RESID 11 (V): H 7.918 7.918 8.482 -0.564 RESID 12 (N): N 116.971 116.971 117.908 -0.937 RESID 12 (N): C 177.445 177.445 177.323 0.122 RESID 12 (N): CA 56.112 56.112 56.900 -0.788 RESID 12 (N): CB 37.633 37.633 38.583 -0.950 RESID 12 (N): H 7.993 7.993 8.360 -0.367 RESID 13 (H): N 120.258 120.258 120.144 0.114 RESID 13 (H): C 177.862 177.862 178.387 -0.525 RESID 13 (H): CA 59.098 59.098 58.325 0.773 RESID 13 (H): CB 31.232 31.232 30.563 0.669 RESID 13 (H): H 7.741 7.741 8.311 -0.570 RESID 14 (L): N 116.641 116.641 120.200 -3.559 RESID 14 (L): C 179.186 179.186 178.155 1.031 RESID 14 (L): CA 56.757 56.757 58.319 -1.562 RESID 14 (L): CB 41.119 41.119 41.646 -0.527 RESID 14 (L): H 8.221 8.221 8.520 -0.299 RESID 15 (R): N 115.957 115.957 114.738 1.219 RESID 15 (R): C 176.330 176.330 178.353 -2.023 RESID 15 (R): CA 59.703 59.703 58.393 1.310 RESID 15 (R): CB 29.077 29.077 30.321 -1.244 RESID 15 (R): H 7.968 7.968 8.407 -0.439 RESID 16 (S): N 109.395 109.395 116.587 -7.192 RESID 16 (S): C 176.024 176.024 175.084 0.940 RESID 16 (S): CA 57.282 57.282 60.390 -3.108 RESID 16 (S): CB 63.683 63.683 63.883 -0.200 RESID 16 (S): H 6.963 6.963 7.665 -0.702 RESID 17 (R): N 122.775 122.775 121.598 1.177 RESID 17 (R): C 174.590 174.590 173.955 0.635 RESID 17 (R): CA 56.273 56.273 54.950 1.323 RESID 17 (R): CB 31.802 31.802 30.400 1.402 RESID 17 (R): H 7.781 7.781 8.286 -0.505 RESID 18 (L): N 122.421 122.421 125.677 -3.256 RESID 18 (L): C 176.281 176.281 174.154 2.127 RESID 18 (L): CA 54.780 54.780 54.126 0.654 RESID 18 (L): CB 43.211 43.211 46.498 -3.288 RESID 18 (L): H 8.650 8.650 7.793 0.857 RESID 19 (A): N 126.441 126.441 127.079 -0.638 RESID 19 (A): C 173.904 173.904 174.835 -0.931 RESID 19 (A): CA 50.866 50.866 51.633 -0.766 RESID 19 (A): CB 22.865 22.865 22.491 0.374 RESID 19 (A): H 8.609 8.609 8.961 -0.352 RESID 20 (F): N 114.600 114.600 118.929 -4.329 RESID 20 (F): C 172.592 172.592 173.767 -1.175 RESID 20 (F): CA 55.789 55.789 55.050 0.739 RESID 20 (F): CB 41.689 41.689 42.642 -0.952 RESID 20 (F): H 8.801 8.801 9.038 -0.237 RESID 21 (E): N 122.873 122.873 123.100 -0.227 RESID 21 (E): C 174.872 174.872 175.142 -0.270 RESID 21 (E): CA 55.062 55.062 55.011 0.051 RESID 21 (E): CB 30.725 30.725 31.326 -0.601 RESID 21 (E): H 7.847 7.847 9.146 -1.299 RESID 22 (Y): N 126.270 126.270 126.015 0.255 RESID 22 (Y): C 174.872 174.872 174.757 0.115 RESID 22 (Y): CA 55.748 55.748 56.266 -0.518 RESID 22 (Y): CB 40.105 40.105 41.196 -1.091 RESID 22 (Y): H 8.806 8.806 9.113 -0.307 RESID 23 (N): N 128.420 128.420 126.047 2.373 RESID 23 (N): C 175.435 175.435 175.049 0.386 RESID 23 (N): CA 53.005 53.005 53.679 -0.674 RESID 23 (N): CB 36.365 36.365 37.685 -1.321 RESID 23 (N): H 8.943 8.943 9.156 -0.213 RESID 24 (G): N 104.067 104.067 103.636 0.431 RESID 24 (G): C 173.707 173.707 173.677 0.030 RESID 24 (G): CA 44.934 44.934 44.892 0.042 RESID 24 (G): H 8.534 8.534 8.215 0.319 RESID 25 (Q): N 120.038 120.038 119.888 0.150 RESID 25 (Q): C 173.744 173.744 174.807 -1.063 RESID 25 (Q): CA 53.327 53.327 54.476 -1.149 RESID 25 (Q): CB 30.661 30.661 30.233 0.428 RESID 25 (Q): H 7.595 7.595 7.897 -0.302 RESID 26 (L): N 124.681 124.681 124.878 -0.197 RESID 26 (L): C 175.987 175.987 176.222 -0.235 RESID 26 (L): CA 54.013 54.013 54.490 -0.477 RESID 26 (L): CB 40.865 40.865 42.456 -1.591 RESID 26 (L): H 8.382 8.382 8.571 -0.189 RESID 27 (I): N 130.779 130.779 127.336 3.443 RESID 27 (I): C 175.215 175.215 174.284 0.931 RESID 27 (I): CA 59.259 59.259 59.646 -0.387 RESID 27 (I): CB 35.732 35.732 38.097 -2.365 RESID 27 (I): H 8.882 8.882 8.933 -0.051 RESID 28 (K): N 126.160 126.160 127.506 -1.346 RESID 28 (K): C 176.771 176.771 175.615 1.156 RESID 28 (K): CA 56.838 56.838 54.839 1.999 RESID 28 (K): CB 31.739 31.739 33.194 -1.455 RESID 28 (K): H 8.165 8.165 8.334 -0.169 RESID 29 (I): N 126.380 126.380 121.856 4.524 RESID 29 (I): C 175.877 175.877 174.310 1.567 RESID 29 (I): CA 60.308 60.308 60.511 -0.203 RESID 29 (I): CB 37.063 37.063 39.630 -2.567 RESID 29 (I): H 8.019 8.019 8.650 -0.631 RESID 30 (L): N 129.215 129.215 122.327 6.888 RESID 30 (L): C 178.867 178.867 178.114 0.753 RESID 30 (L): CA 54.619 54.619 53.255 1.364 RESID 30 (L): CB 40.865 40.865 45.631 -4.766 RESID 30 (L): H 8.917 8.917 8.330 0.587 RESID 31 (S): N 117.997 117.997 116.136 1.861 RESID 31 (S): C 177.396 177.396 175.699 1.697 RESID 31 (S): CA 61.236 61.236 60.931 0.305 RESID 31 (S): CB 62.035 62.035 63.210 -1.175 RESID 31 (S): H 8.594 8.594 8.881 -0.287 RESID 32 (K): N 116.189 116.189 118.954 -2.765 RESID 32 (K): C 176.244 176.244 177.058 -0.814 RESID 32 (K): CA 57.403 57.403 58.295 -0.892 RESID 32 (K): CB 30.281 30.281 32.358 -2.077 RESID 32 (K): H 8.029 8.029 8.251 -0.222 RESID 33 (N): N 119.061 119.061 115.546 3.515 RESID 33 (N): C 172.384 172.384 174.353 -1.969 RESID 33 (N): CA 52.157 52.157 53.330 -1.173 RESID 33 (N): CB 38.267 38.267 41.254 -2.987 RESID 33 (N): H 7.902 7.902 7.813 0.089 RESID 34 (I): N 120.038 120.038 120.250 -0.212 RESID 34 (I): C 175.607 175.607 174.277 1.330 RESID 34 (I): CA 60.550 60.550 60.226 0.324 RESID 34 (I): CB 38.964 38.964 41.469 -2.505 RESID 34 (I): H 7.443 7.443 7.982 -0.539 RESID 35 (V): N 129.435 129.435 126.413 3.022 RESID 35 (V): C 175.386 175.386 174.642 0.744 RESID 35 (V): CA 60.026 60.026 59.737 0.289 RESID 35 (V): CB 34.781 34.781 35.623 -0.842 RESID 35 (V): H 9.533 9.533 8.820 0.713 RESID 36 (A): N 130.571 130.571 129.029 1.542 RESID 36 (A): C 177.347 177.347 176.235 1.112 RESID 36 (A): CA 52.399 52.399 51.616 0.783 RESID 36 (A): CB 17.858 17.858 18.828 -0.970 RESID 36 (A): H 8.665 8.665 8.376 0.289 RESID 37 (V): N 115.395 115.395 119.591 -4.196 RESID 37 (V): C 174.455 174.455 176.327 -1.872 RESID 37 (V): CA 59.380 59.380 59.235 0.145 RESID 37 (V): CB 32.943 32.943 34.502 -1.559 RESID 37 (V): H 8.079 8.079 8.323 -0.244 RESID 38 (G): N 107.672 107.672 107.954 -0.282 RESID 38 (G): C 173.364 173.364 175.763 -2.399 RESID 38 (G): CA 46.185 46.185 46.265 -0.080 RESID 38 (G): H 7.579 7.579 8.104 -0.525 RESID 39 (S): N 121.052 121.052 119.492 1.560 RESID 39 (S): C 175.570 175.570 176.723 -1.153 RESID 39 (S): CA 61.801 61.801 61.921 -0.120 RESID 39 (S): CB 62.478 62.478 63.197 -0.719 RESID 39 (S): H 8.953 8.953 8.038 0.915 RESID 40 (L): N 121.553 121.553 121.735 -0.182 RESID 40 (L): C 180.203 180.203 178.377 1.826 RESID 40 (L): CA 58.129 58.129 58.504 -0.374 RESID 40 (L): CB 41.753 41.753 41.851 -0.098 RESID 40 (L): H 8.195 8.195 7.300 0.895 RESID 41 (R): N 121.956 121.956 117.831 4.125 RESID 41 (R): C 177.323 177.323 177.925 -0.602 RESID 41 (R): CA 58.331 58.331 58.271 0.060 RESID 41 (R): CB 28.443 28.443 30.163 -1.720 RESID 41 (R): H 6.873 6.873 7.377 -0.504 RESID 42 (R): N 114.600 114.600 116.528 -1.928 RESID 42 (R): C 172.911 172.911 175.760 -2.849 RESID 42 (R): CA 57.242 57.242 56.873 0.369 RESID 42 (R): CB 29.140 29.140 30.903 -1.763 RESID 42 (R): H 7.438 7.438 8.030 -0.592 RESID 43 (E): N 113.354 113.354 117.442 -4.088 RESID 43 (E): C 175.999 175.999 175.689 0.310 RESID 43 (E): CA 56.556 56.556 57.244 -0.688 RESID 43 (E): CB 25.337 25.337 27.398 -2.061 RESID 43 (E): H 7.564 7.564 7.968 -0.404 RESID 44 (E): N 119.696 119.696 123.779 -4.083 RESID 44 (E): C 175.423 175.423 176.354 -0.931 RESID 44 (E): CA 56.838 56.838 57.981 -1.143 RESID 44 (E): CB 28.696 28.696 30.268 -1.572 RESID 44 (E): H 7.261 7.261 8.695 -1.434 RESID 45 (K): N 117.435 117.435 117.095 0.340 RESID 45 (K): C 177.715 177.715 176.176 1.539 RESID 45 (K): CA 59.219 59.219 56.877 2.342 RESID 45 (K): CB 32.119 32.119 34.606 -2.487 RESID 45 (K): H 7.938 7.938 8.184 -0.246 RESID 46 (M): N 115.847 115.847 118.053 -2.206 RESID 46 (M): CA 52.520 52.520 54.220 -1.700 RESID 46 (M): CB 33.450 33.450 35.744 -2.294 RESID 46 (M): H 7.595 7.595 8.634 -1.039 RESID 47 (L): N 121.627 121.627 122.190 -0.563 RESID 47 (L): CA 53.126 53.126 54.206 -1.080 RESID 47 (L): CB 43.070 43.070 43.171 -0.101 RESID 47 (L): H 9.220 9.220 8.876 0.344 RESID 49 (D): N 117.093 117.093 116.980 0.113 RESID 49 (D): C 173.340 173.340 174.323 -0.983 RESID 49 (D): CA 51.794 51.794 52.922 -1.129 RESID 49 (D): CB 43.006 43.006 44.373 -1.367 RESID 49 (D): H 7.761 7.761 7.547 0.214 RESID 50 (V): N 119.012 119.012 116.213 2.799 RESID 50 (V): C 173.070 173.070 173.866 -0.796 RESID 50 (V): CA 61.842 61.842 59.825 2.017 RESID 50 (V): CB 32.563 32.563 33.234 -0.671 RESID 50 (V): H 8.089 8.089 8.269 -0.180 RESID 51 (D): N 127.064 127.064 125.472 1.592 RESID 51 (D): C 174.565 174.565 175.349 -0.784 RESID 51 (D): CA 52.157 52.157 52.924 -0.767 RESID 51 (D): CB 42.640 42.640 43.239 -0.599 RESID 51 (D): H 8.069 8.069 8.010 0.059 RESID 52 (L): N 121.627 121.627 120.166 1.461 RESID 52 (L): C 174.063 174.063 174.784 -0.721 RESID 52 (L): CA 52.682 52.682 53.423 -0.741 RESID 52 (L): CB 44.351 44.351 47.230 -2.879 RESID 52 (L): H 8.852 8.852 9.056 -0.204 RESID 53 (L): N 123.093 123.093 122.720 0.373 RESID 53 (L): CA 55.991 55.991 53.928 2.063 RESID 53 (L): CB 42.133 42.133 44.406 -2.272 RESID 53 (L): H 9.362 9.362 9.047 0.315 RESID 54 (I): N 123.777 123.777 128.710 -4.933 RESID 54 (I): CA 55.062 55.062 59.106 -4.044 RESID 54 (I): CB 33.070 33.070 40.106 -7.036 RESID 54 (I): H 8.907 8.907 9.289 -0.382 RESID 58 (E): N 114.710 114.710 117.191 -2.481 RESID 58 (E): CA 54.377 54.377 55.250 -0.873 RESID 58 (E): CB 31.422 31.422 33.091 -1.669 RESID 58 (E): H 6.716 6.716 7.483 -0.767 RESID 61 (L): N 115.957 115.957 120.522 -4.565 RESID 61 (L): C 178.512 178.512 178.350 0.162 RESID 61 (L): CA 54.780 54.780 57.340 -2.560 RESID 61 (L): CB 41.119 41.119 41.666 -0.547 RESID 61 (L): H 7.307 7.307 8.007 -0.700 RESID 62 (L): N 120.038 120.038 119.444 0.594 RESID 62 (L): C 177.874 177.874 178.757 -0.883 RESID 62 (L): CA 58.936 58.936 58.557 0.379 RESID 62 (L): CB 40.739 40.739 41.931 -1.192 RESID 62 (L): H 7.327 7.327 8.182 -0.855 RESID 63 (K): N 114.600 114.600 116.189 -1.589 RESID 63 (K): C 175.460 175.460 177.801 -2.341 RESID 63 (K): CA 57.564 57.564 59.026 -1.462 RESID 63 (K): CB 30.725 30.725 32.442 -1.717 RESID 63 (K): H 7.973 7.973 7.756 0.217 RESID 64 (H): N 115.273 115.273 115.600 -0.327 RESID 64 (H): CA 56.112 56.112 54.630 1.482 RESID 64 (H): CB 32.436 32.436 30.247 2.189 RESID 64 (H): H 7.544 7.544 7.478 0.066 RESID 65 (V): N 118.682 118.682 118.715 -0.033 RESID 65 (V): CA 66.038 66.038 62.913 3.125 RESID 65 (V): CB 30.027 30.027 32.436 -2.409 RESID 65 (V): H 6.787 6.787 7.243 -0.456 RESID 68 (N): N 112.108 112.108 118.029 -5.921 RESID 68 (N): C 174.884 174.884 173.942 0.942 RESID 68 (N): CA 51.027 51.027 52.349 -1.322 RESID 68 (N): CB 40.232 40.232 39.075 1.157 RESID 68 (N): H 7.009 7.009 8.282 -1.273 RESID 69 (I): N 123.325 123.325 123.479 -0.154 RESID 69 (I): C 174.394 174.394 175.290 -0.896 RESID 69 (I): CA 60.107 60.107 61.945 -1.838 RESID 69 (I): CB 38.267 38.267 39.005 -0.739 RESID 69 (I): H 7.150 7.150 7.941 -0.791 RESID 70 (R): N 126.722 126.722 125.423 1.299 RESID 70 (R): C 174.590 174.590 173.939 0.651 RESID 70 (R): CA 53.247 53.247 53.966 -0.719 RESID 70 (R): CB 32.372 32.372 33.154 -0.782 RESID 70 (R): H 8.902 8.902 9.142 -0.240 RESID 71 (I): N 119.978 119.978 119.870 0.108 RESID 71 (I): C 175.583 175.583 175.939 -0.356 RESID 71 (I): CA 59.824 59.824 59.574 0.250 RESID 71 (I): CB 37.760 37.760 40.496 -2.736 RESID 71 (I): H 7.491 7.491 8.780 -1.289 RESID 72 (K): N 128.530 128.530 124.550 3.980 RESID 72 (K): C 177.703 177.703 176.247 1.456 RESID 72 (K): CA 57.201 57.201 54.813 2.388 RESID 72 (K): CB 31.485 31.485 30.993 0.492 RESID 72 (K): H 8.523 8.523 8.447 0.076 RESID 73 (G): N 113.806 113.806 110.033 3.773 RESID 73 (G): C 173.781 173.781 172.844 0.937 RESID 73 (G): CA 45.822 45.822 45.176 0.646 RESID 73 (G): H 8.791 8.791 8.272 0.519 RESID 74 (L): N 120.490 120.490 118.265 2.225 RESID 74 (L): C 175.840 175.840 173.685 2.155 RESID 74 (L): CA 53.691 53.691 54.304 -0.613 RESID 74 (L): CB 44.161 44.161 45.339 -1.178 RESID 74 (L): H 7.393 7.393 7.225 0.168 RESID 75 (S): N 120.038 120.038 115.287 4.751 RESID 75 (S): C 173.205 173.205 173.446 -0.241 RESID 75 (S): CA 57.887 57.887 57.185 0.702 RESID 75 (S): CB 63.049 63.049 65.366 -2.317 RESID 75 (S): H 8.917 8.917 8.158 0.759 RESID 76 (F): N 119.586 119.586 118.428 1.158 RESID 76 (F): C 173.536 173.536 173.529 0.007 RESID 76 (F): CA 55.426 55.426 55.865 -0.439 RESID 76 (F): CB 42.006 42.006 42.186 -0.180 RESID 76 (F): H 8.003 8.003 8.350 -0.347 RESID 77 (S): N 114.943 114.943 114.757 0.186 RESID 77 (S): C 173.438 173.438 172.102 1.336 RESID 77 (S): CA 56.152 56.152 57.447 -1.296 RESID 77 (S): CB 65.204 65.204 65.185 0.019 RESID 77 (S): H 8.907 8.907 8.684 0.223 RESID 78 (V): N 124.791 124.791 122.922 1.869 RESID 78 (V): CA 62.044 62.044 59.858 2.186 RESID 78 (V): CB 32.182 32.182 34.525 -2.343 RESID 78 (V): H 8.892 8.892 8.295 0.597 RESID 79 (K): N 129.667 129.667 128.525 1.142 RESID 79 (K): CA 56.192 56.192 53.693 2.499 RESID 79 (K): CB 32.372 32.372 33.821 -1.449 RESID 79 (K): H 9.049 9.049 8.801 0.248 RESID 82 (G): N 117.263 117.263 113.255 4.008 RESID 82 (G): C 171.710 171.710 174.722 -3.012 RESID 82 (G): CA 43.925 43.925 46.304 -2.380 RESID 82 (G): H 8.044 8.044 8.504 -0.460 RESID 83 (E): N 117.203 117.203 121.811 -4.608 RESID 83 (E): C 178.695 178.695 177.416 1.279 RESID 83 (E): CA 58.977 58.977 57.981 0.996 RESID 83 (E): CB 29.837 29.837 30.314 -0.477 RESID 83 (E): H 8.296 8.296 8.540 -0.244 RESID 84 (R): N 113.818 113.818 118.039 -4.221 RESID 84 (R): C 175.877 175.877 175.273 0.604 RESID 84 (R): CA 53.731 53.731 54.883 -1.152 RESID 84 (R): CB 31.295 31.295 29.306 1.989 RESID 84 (R): H 8.342 8.342 7.937 0.405 RESID 85 (K): N 119.354 119.354 121.713 -2.359 RESID 85 (K): C 174.516 174.516 174.296 0.220 RESID 85 (K): CA 54.740 54.740 55.620 -0.880 RESID 85 (K): CB 34.844 34.844 34.774 0.070 RESID 85 (K): H 6.822 6.822 7.783 -0.961 RESID 86 (C): N 125.928 125.928 124.427 1.501 RESID 86 (C): C 171.600 171.600 173.406 -1.806 RESID 86 (C): CA 55.627 55.627 57.903 -2.276 RESID 86 (C): CB 30.344 30.344 30.454 -0.110 RESID 86 (C): H 9.084 9.084 9.339 -0.255 RESID 87 (V): N 126.612 126.612 126.248 0.364 RESID 87 (V): C 174.431 174.431 174.612 -0.181 RESID 87 (V): CA 61.317 61.317 61.894 -0.577 RESID 87 (V): CB 33.196 33.196 32.236 0.960 RESID 87 (V): H 8.705 8.705 9.014 -0.309 RESID 88 (L): N 127.748 127.748 123.660 4.088 RESID 88 (L): C 175.227 175.227 174.627 0.600 RESID 88 (L): CA 52.520 52.520 52.719 -0.199 RESID 88 (L): CB 44.605 44.605 46.170 -1.565 RESID 88 (L): H 9.417 9.417 8.661 0.756 RESID 89 (F): N 120.981 120.981 119.626 1.355 RESID 89 (F): C 176.906 176.906 175.824 1.082 RESID 89 (F): CA 55.587 55.587 55.995 -0.408 RESID 89 (F): CB 38.901 38.901 41.932 -3.031 RESID 89 (F): H 8.937 8.937 8.807 0.130 RESID 90 (I): N 119.928 119.928 118.800 1.128 RESID 90 (I): C 173.781 173.781 175.023 -1.242 RESID 90 (I): CA 58.654 58.654 59.438 -0.784 RESID 90 (I): CB 40.612 40.612 38.811 1.801 RESID 90 (I): H 9.230 9.230 9.127 0.103 RESID 91 (E): N 124.339 124.339 125.615 -1.276 RESID 91 (E): C 175.607 175.607 175.246 0.361 RESID 91 (E): CA 54.619 54.619 54.902 -0.283 RESID 91 (E): CB 29.837 29.837 32.824 -2.987 RESID 91 (E): H 8.175 8.175 9.013 -0.838 RESID 92 (W): N 127.516 127.516 124.826 2.690 RESID 92 (W): C 175.203 175.203 176.428 -1.225 RESID 92 (W): CA 56.233 56.233 54.972 1.261 RESID 92 (W): CB 30.661 30.661 29.068 1.593 RESID 92 (W): H 9.306 9.306 8.092 1.214 RESID 93 (E): N 127.834 127.834 125.564 2.270 RESID 93 (E): C 175.668 175.668 176.167 -0.499 RESID 93 (E): CA 56.878 56.878 57.562 -0.684 RESID 93 (E): CB 26.034 26.034 28.443 -2.409 RESID 93 (E): H 8.796 8.796 9.014 -0.218 RESID 94 (K): N 108.931 108.931 111.907 -2.976 RESID 94 (K): C 175.423 175.423 176.340 -0.917 RESID 94 (K): CA 57.443 57.443 57.674 -0.231 RESID 94 (K): CB 28.633 28.633 31.637 -3.004 RESID 94 (K): H 8.498 8.498 8.689 -0.191 RESID 95 (K): N 121.737 121.737 120.117 1.620 RESID 95 (K): C 174.443 174.443 175.300 -0.857 RESID 95 (K): CA 54.417 54.417 56.559 -2.143 RESID 95 (K): CB 34.464 34.464 34.290 0.174 RESID 95 (K): H 7.761 7.761 7.552 0.209 RESID 96 (T): N 116.067 116.067 115.440 0.627 RESID 96 (T): C 174.296 174.296 173.688 0.608 RESID 96 (T): CA 61.115 61.115 61.484 -0.369 RESID 96 (T): CB 69.450 69.450 71.343 -1.893 RESID 96 (T): H 7.761 7.761 8.497 -0.736 RESID 97 (Y): N 124.229 124.229 125.673 -1.444 RESID 97 (Y): C 173.536 173.536 173.873 -0.337 RESID 97 (Y): CA 55.950 55.950 56.537 -0.587 RESID 97 (Y): CB 41.182 41.182 43.099 -1.917 RESID 97 (Y): H 9.018 9.018 9.264 -0.246 RESID 98 (Q): N 123.435 123.435 124.937 -1.502 RESID 98 (Q): C 173.266 173.266 173.252 0.014 RESID 98 (Q): CA 55.143 55.143 54.877 0.266 RESID 98 (Q): CB 29.013 29.013 29.385 -0.372 RESID 98 (Q): H 8.781 8.781 8.825 -0.044 RESID 99 (L): N 130.119 130.119 127.207 2.912 RESID 99 (L): C 173.867 173.867 173.978 -0.111 RESID 99 (L): CA 52.520 52.520 53.253 -0.733 RESID 99 (L): CB 44.605 44.605 45.696 -1.091 RESID 99 (L): H 9.104 9.104 8.863 0.241 RESID 100 (D): N 125.182 125.182 127.573 -2.391 RESID 100 (D): C 172.837 172.837 174.193 -1.356 RESID 100 (D): CA 51.754 51.754 53.666 -1.912 RESID 100 (D): CB 39.344 39.344 43.123 -3.779 RESID 100 (D): H 9.089 9.089 8.766 0.323 RESID 101 (L): N 121.174 121.174 128.052 -6.878 RESID 101 (L): C 174.529 174.529 174.560 -0.031 RESID 101 (L): CA 51.915 51.915 53.723 -1.808 RESID 101 (L): CB 43.908 43.908 45.220 -1.312 RESID 101 (L): H 8.458 8.458 9.138 -0.680 RESID 102 (F): N 119.464 119.464 125.622 -6.158 RESID 102 (F): C 176.293 176.293 175.236 1.057 RESID 102 (F): CA 54.054 54.054 54.940 -0.886 RESID 102 (F): CB 41.880 41.880 41.704 0.176 RESID 102 (F): H 8.281 8.281 9.267 -0.986 RESID 103 (T): N 108.576 108.576 116.143 -7.567 RESID 103 (T): C 174.933 174.933 173.402 1.531 RESID 103 (T): CA 57.726 57.726 60.314 -2.588 RESID 103 (T): CB 71.288 71.288 69.649 1.639 RESID 103 (T): H 7.872 7.872 8.392 -0.520 RESID 104 (A): N 122.885 122.885 127.723 -4.838 RESID 104 (A): C 175.754 175.754 175.053 0.701 RESID 104 (A): CA 50.018 50.018 49.621 0.397 RESID 104 (A): CB 22.485 22.485 21.883 0.602 RESID 104 (A): H 8.660 8.660 9.001 -0.341 RESID 105 (L): N 120.881 120.881 118.906 1.975 RESID 105 (L): C 179.504 179.504 177.835 1.669 RESID 105 (L): CA 53.247 53.247 54.457 -1.210 RESID 105 (L): CB 41.753 41.753 44.097 -2.344 RESID 105 (L): H 8.226 8.226 8.270 -0.044 RESID 106 (A): N 124.901 124.901 123.531 1.370 RESID 106 (A): C 181.269 181.269 179.514 1.755 RESID 106 (A): CA 56.313 56.313 54.755 1.558 RESID 106 (A): CB 17.224 17.224 19.042 -1.818 RESID 106 (A): H 8.392 8.392 8.529 -0.137 RESID 107 (E): N 116.409 116.409 117.509 -1.100 RESID 107 (E): C 177.764 177.764 177.092 0.672 RESID 107 (E): CA 58.533 58.533 58.709 -0.176 RESID 107 (E): CB 27.936 27.936 29.849 -1.913 RESID 107 (E): H 9.664 9.664 8.636 1.028 RESID 108 (E): N 116.189 116.189 115.423 0.766 RESID 108 (E): CA 55.143 55.143 57.162 -2.019 RESID 108 (E): CB 29.837 29.837 28.609 1.228 RESID 108 (E): H 7.589 7.589 8.546 -0.957 RESID 109 (K): N 119.928 119.928 121.641 -1.713 RESID 109 (K): CA 62.851 62.851 61.409 1.442 RESID 109 (K): CB 30.471 30.471 30.426 0.045 RESID 109 (K): H 7.514 7.514 7.547 -0.033 RESID 111 (Y): N 114.930 114.930 119.190 -4.260 RESID 111 (Y): C 179.504 179.504 177.799 1.705 RESID 111 (Y): CA 59.017 59.017 60.848 -1.831 RESID 111 (Y): CB 35.668 35.668 37.524 -1.856 RESID 111 (Y): H 6.393 6.393 8.437 -2.044 RESID 112 (A): N 124.901 124.901 122.418 2.483 RESID 112 (A): C 179.173 179.173 179.604 -0.431 RESID 112 (A): CA 54.901 54.901 55.487 -0.586 RESID 112 (A): CB 18.112 18.112 18.415 -0.303 RESID 112 (A): H 8.554 8.554 8.212 0.342 RESID 113 (I): N 119.464 119.464 119.760 -0.296 RESID 113 (I): C 178.499 178.499 177.708 0.791 RESID 113 (I): CA 66.281 66.281 64.326 1.955 RESID 113 (I): CB 37.316 37.316 37.796 -0.480 RESID 113 (I): H 8.680 8.680 7.701 0.979 RESID 114 (F): N 122.922 122.922 121.849 1.073 RESID 114 (F): C 178.217 178.217 178.153 0.064 RESID 114 (F): CA 61.559 61.559 59.891 1.668 RESID 114 (F): CB 39.471 39.471 38.575 0.896 RESID 114 (F): H 7.721 7.721 8.778 -1.057 RESID 115 (H): N 118.560 118.560 118.749 -0.189 RESID 115 (H): C 177.286 177.286 176.870 0.416 RESID 115 (H): CA 59.380 59.380 59.447 -0.067 RESID 115 (H): CB 31.865 31.865 30.268 1.597 RESID 115 (H): H 8.155 8.155 8.408 -0.253 RESID 116 (F): N 111.472 111.472 116.777 -5.305 RESID 116 (F): C 179.026 179.026 177.331 1.695 RESID 116 (F): CA 59.461 59.461 60.054 -0.593 RESID 116 (F): CB 37.189 37.189 38.987 -1.798 RESID 116 (F): H 8.564 8.564 8.059 0.505 RESID 117 (T): N 119.012 119.012 111.019 7.993 RESID 117 (T): C 172.935 172.935 175.403 -2.468 RESID 117 (T): CA 67.088 67.088 64.737 2.351 RESID 117 (T): CB 37.126 37.126 69.219 -32.093 RESID 117 (T): H 7.620 7.620 8.213 -0.593 RESID 118 (G): N 107.917 107.917 110.169 -2.252 RESID 118 (G): CA 44.167 44.167 42.292 1.875 RESID 118 (G): H 6.666 6.666 7.589 -0.923 RESID 121 (S): N 113.354 113.354 118.394 -5.040 RESID 121 (S): C 176.061 176.061 175.873 0.188 RESID 121 (S): CA 61.035 61.035 62.484 -1.449 RESID 121 (S): H 8.322 8.322 8.349 -0.027 RESID 122 (Y): N 124.681 124.681 120.920 3.761 RESID 122 (Y): C 176.293 176.293 176.784 -0.491 RESID 122 (Y): CA 59.057 59.057 60.688 -1.631 RESID 122 (Y): CB 38.711 38.711 38.055 0.656 RESID 122 (Y): H 6.514 6.514 8.186 -1.672 RESID 123 (L): N 117.997 117.997 119.915 -1.918 RESID 123 (L): C 179.774 179.774 178.968 0.806 RESID 123 (L): CA 56.878 56.878 56.562 0.316 RESID 123 (L): CB 39.978 39.978 40.859 -0.881 RESID 123 (L): H 7.428 7.428 7.304 0.124 RESID 124 (I): N 119.012 119.012 120.743 -1.731 RESID 124 (I): C 178.830 178.830 178.104 0.726 RESID 124 (I): CA 65.151 65.151 65.266 -0.115 RESID 124 (I): CB 37.063 37.063 37.213 -0.150 RESID 124 (I): H 8.453 8.453 8.395 0.058 RESID 125 (R): N 121.174 121.174 119.298 1.876 RESID 125 (R): C 179.762 179.762 178.918 0.844 RESID 125 (R): CA 59.057 59.057 58.019 1.038 RESID 125 (R): CB 28.950 28.950 29.324 -0.374 RESID 125 (R): H 7.004 7.004 8.060 -1.056 RESID 126 (I): N 122.299 122.299 120.544 1.755 RESID 126 (I): C 178.352 178.352 177.815 0.537 RESID 126 (I): CA 62.205 62.205 64.704 -2.499 RESID 126 (I): CB 35.415 35.415 36.992 -1.577 RESID 126 (I): H 7.579 7.579 7.973 -0.394 RESID 127 (R): N 119.354 119.354 119.502 -0.148 RESID 127 (R): C 179.786 179.786 178.963 0.823 RESID 127 (R): CA 59.986 59.986 59.772 0.214 RESID 127 (R): CB 29.330 29.330 30.045 -0.715 RESID 127 (R): H 8.715 8.715 8.028 0.687 RESID 128 (A): N 122.873 122.873 121.157 1.716 RESID 128 (A): C 180.325 180.325 179.325 1.000 RESID 128 (A): CA 54.740 54.740 54.639 0.101 RESID 128 (A): CB 17.161 17.161 18.238 -1.077 RESID 128 (A): H 7.978 7.978 8.103 -0.125 RESID 129 (A): N 121.846 121.846 121.745 0.101 RESID 129 (A): C 181.539 181.539 179.905 1.634 RESID 129 (A): CA 54.498 54.498 54.820 -0.322 RESID 129 (A): CB 17.478 17.478 18.645 -1.167 RESID 129 (A): H 7.519 7.519 8.144 -0.625 RESID 130 (L): N 119.134 119.134 118.316 0.818 RESID 130 (L): C 179.909 179.909 178.905 1.004 RESID 130 (L): CA 56.999 56.999 57.083 -0.084 RESID 130 (L): CB 40.422 40.422 41.716 -1.294 RESID 130 (L): H 8.296 8.296 8.647 -0.351 RESID 131 (K): N 122.299 122.299 120.878 1.421 RESID 131 (K): C 180.289 180.289 179.614 0.675 RESID 131 (K): CA 59.017 59.017 59.704 -0.687 RESID 131 (K): CB 31.232 31.232 32.102 -0.870 RESID 131 (K): H 8.281 8.281 7.880 0.401 RESID 132 (K): N 118.743 118.743 118.507 0.236 RESID 132 (K): C 177.482 177.482 177.897 -0.415 RESID 132 (K): CA 58.492 58.492 58.523 -0.031 RESID 132 (K): CB 31.232 31.232 32.302 -1.070 RESID 132 (K): H 7.317 7.317 7.616 -0.299 RESID 133 (K): N 117.093 117.093 117.087 0.006 RESID 133 (K): C 174.614 174.614 176.118 -1.504 RESID 133 (K): CA 54.780 54.780 55.946 -1.166 RESID 133 (K): CB 32.182 32.182 32.914 -0.732 RESID 133 (K): H 7.327 7.327 7.585 -0.258 RESID 134 (N): N 113.012 113.012 115.855 -2.843 RESID 134 (N): C 173.965 173.965 173.356 0.609 RESID 134 (N): CA 54.296 54.296 54.543 -0.247 RESID 134 (N): CB 36.175 36.175 37.404 -1.228 RESID 134 (N): H 7.938 7.938 7.947 -0.009 RESID 135 (Y): N 115.725 115.725 119.396 -3.671 RESID 135 (Y): C 176.342 176.342 175.148 1.194 RESID 135 (Y): CA 55.668 55.668 57.060 -1.392 RESID 135 (Y): CB 41.563 41.563 40.049 1.514 RESID 135 (Y): H 7.741 7.741 8.358 -0.617 RESID 136 (K): N 122.641 122.641 125.631 -2.990 RESID 136 (K): C 173.475 173.475 174.684 -1.209 RESID 136 (K): CA 54.901 54.901 54.596 0.305 RESID 136 (K): CB 34.718 34.718 36.432 -1.714 RESID 136 (K): H 9.296 9.296 8.992 0.304 RESID 137 (L): N 127.284 127.284 122.859 4.425 RESID 137 (L): C 175.423 175.423 176.170 -0.747 RESID 137 (L): CA 53.126 53.126 53.089 0.037 RESID 137 (L): CB 45.746 45.746 42.312 3.434 RESID 137 (L): H 8.776 8.776 8.565 0.211 RESID 138 (N): N 125.818 125.818 119.648 6.170 RESID 138 (N): C 174.933 174.933 175.548 -0.615 RESID 138 (N): CA 52.117 52.117 52.508 -0.391 RESID 138 (N): CB 37.506 37.506 41.969 -4.463 RESID 138 (N): H 8.811 8.811 8.203 0.608 RESID 139 (Q): N 116.861 116.861 119.154 -2.293 RESID 139 (Q): CA 56.838 56.838 58.550 -1.712 RESID 139 (Q): CB 25.717 25.717 28.720 -3.003 RESID 139 (Q): H 9.220 9.220 8.738 0.482 RESID 140 (Y): N 120.600 120.600 117.095 3.505 RESID 140 (Y): CA 56.757 56.757 57.120 -0.363 RESID 140 (Y): CB 37.570 37.570 38.228 -0.658 RESID 140 (Y): H 8.549 8.549 7.776 0.773 RESID 141 (G): N 105.986 105.986 107.923 -1.937 RESID 141 (G): CA 43.844 43.844 44.411 -0.567 RESID 141 (G): H 7.186 7.186 8.091 -0.905 RESID 142 (L): N 120.038 120.038 116.914 3.124 RESID 142 (L): C 173.340 173.340 175.938 -2.598 RESID 142 (L): CA 52.520 52.520 53.275 -0.755 RESID 142 (L): CB 44.351 44.351 43.557 0.794 RESID 142 (L): H 7.539 7.539 8.377 -0.838 RESID 143 (F): N 124.229 124.229 118.608 5.621 RESID 143 (F): C 173.977 173.977 175.092 -1.115 RESID 143 (F): CA 52.641 52.641 55.487 -2.846 RESID 143 (F): CB 44.668 44.668 40.852 3.816 RESID 143 (F): H 9.084 9.084 9.017 0.067 RESID 144 (K): N 127.858 127.858 123.238 4.620 RESID 144 (K): C 175.092 175.092 176.871 -1.779 RESID 144 (K): CA 58.856 58.856 54.428 4.428 RESID 144 (K): CB 38.584 38.584 34.881 3.703 RESID 144 (K): H 9.281 9.281 8.877 0.404 RESID 145 (N): N 128.188 128.188 126.009 2.179 RESID 145 (N): C 175.779 175.779 175.133 0.646 RESID 145 (N): CA 57.726 57.726 54.632 3.094 RESID 145 (N): CB 34.654 34.654 37.629 -2.974 RESID 145 (N): H 9.205 9.205 9.275 -0.070 RESID 146 (Q): N 129.655 129.655 112.165 17.490 RESID 146 (Q): C 175.399 175.399 174.588 0.811 RESID 146 (Q): CA 58.815 58.815 57.218 1.597 RESID 146 (Q): CB 32.626 32.626 27.382 5.244 RESID 146 (Q): H 8.983 8.983 8.853 0.130 RESID 147 (T): N 117.936 117.936 116.205 1.731 RESID 147 (T): C 173.254 173.254 173.442 -0.188 RESID 147 (T): CA 61.721 61.721 61.428 0.292 RESID 147 (T): CB 70.274 70.274 69.762 0.512 RESID 147 (T): H 8.029 8.029 7.825 0.204 RESID 148 (L): N 130.681 130.681 131.467 -0.786 RESID 148 (L): CA 55.466 55.466 55.483 -0.017 RESID 148 (L): CB 41.689 41.689 42.726 -1.037 RESID 148 (L): H 8.635 8.635 8.914 -0.279 RESID 149 (V): N 130.803 130.803 123.908 6.895 RESID 149 (V): CA 59.178 59.178 58.517 0.662 RESID 149 (V): CB 31.675 31.675 33.695 -2.020 RESID 149 (V): H 8.968 8.968 9.284 -0.316 RESID 151 (L): N 124.290 124.290 120.951 3.339 RESID 151 (L): CA 54.013 54.013 56.248 -2.235 RESID 151 (L): CB 44.098 44.098 40.722 3.376 RESID 151 (L): H 7.872 7.872 8.305 -0.433 RESID 153 (I): N 114.943 114.943 114.692 0.251 RESID 153 (I): C 175.877 175.877 175.156 0.721 RESID 153 (I): CA 58.694 58.694 58.747 -0.053 RESID 153 (I): CB 41.689 41.689 40.539 1.150 RESID 153 (I): H 7.125 7.125 7.689 -0.564 RESID 154 (T): N 111.766 111.766 114.084 -2.318 RESID 154 (T): C 174.945 174.945 174.457 0.488 RESID 154 (T): CA 62.124 62.124 63.357 -1.233 RESID 154 (T): CB 70.718 70.718 69.524 1.194 RESID 154 (T): H 9.286 9.286 8.361 0.925 RESID 155 (T): N 111.766 111.766 111.873 -0.107 RESID 155 (T): CA 58.936 58.936 59.471 -0.535 RESID 155 (T): CB 72.683 72.683 71.928 0.755 RESID 155 (T): H 7.645 7.645 7.371 0.274 RESID 157 (K): N 119.464 119.464 118.851 0.613 RESID 157 (K): C 178.781 178.781 178.613 0.168 RESID 157 (K): CA 60.026 60.026 59.679 0.346 RESID 157 (K): CB 31.422 31.422 31.816 -0.394 RESID 157 (K): H 8.175 8.175 8.202 -0.027 RESID 158 (E): N 118.340 118.340 117.846 0.494 RESID 158 (E): C 178.867 178.867 178.774 0.093 RESID 158 (E): CA 58.492 58.492 59.053 -0.561 RESID 158 (E): CB 29.330 29.330 28.750 0.580 RESID 158 (E): H 7.519 7.519 8.329 -0.810 RESID 159 (L): N 120.710 120.710 121.998 -1.288 RESID 159 (L): C 176.526 176.526 178.127 -1.601 RESID 159 (L): CA 58.170 58.170 58.309 -0.139 RESID 159 (L): CB 39.915 39.915 41.749 -1.834 RESID 159 (L): H 7.524 7.524 7.742 -0.218 RESID 160 (I): N 118.217 118.217 118.696 -0.479 RESID 160 (I): C 177.213 177.213 177.980 -0.767 RESID 160 (I): CA 65.030 65.030 65.685 -0.655 RESID 160 (I): CB 37.506 37.506 37.366 0.140 RESID 160 (I): H 7.741 7.741 8.153 -0.412 RESID 161 (K): N 118.450 118.450 119.638 -1.188 RESID 161 (K): C 180.999 180.999 179.097 1.902 RESID 161 (K): CA 58.815 58.815 59.380 -0.565 RESID 161 (K): CB 30.978 30.978 32.306 -1.328 RESID 161 (K): H 7.382 7.382 8.006 -0.624 RESID 162 (E): N 121.846 121.846 119.824 2.022 RESID 162 (E): C 178.818 178.818 178.759 0.059 RESID 162 (E): CA 58.049 58.049 58.882 -0.833 RESID 162 (E): CB 27.936 27.936 29.615 -1.679 RESID 162 (E): H 8.210 8.210 7.842 0.368 RESID 163 (L): N 116.751 116.751 112.682 4.069 RESID 163 (L): C 176.784 176.784 176.872 -0.088 RESID 163 (L): CA 55.022 55.022 54.596 0.426 RESID 163 (L): CB 41.309 41.309 41.217 0.092 RESID 163 (L): H 7.796 7.796 7.482 0.314 RESID 164 (G): N 104.849 104.849 107.005 -2.156 RESID 164 (G): C 174.492 174.492 173.954 0.538 RESID 164 (G): CA 44.732 44.732 45.472 -0.740 RESID 164 (G): H 7.589 7.589 7.421 0.168 RESID 165 (F): N 118.902 118.902 119.534 -0.632 RESID 165 (F): CA 55.668 55.668 56.383 -0.715 RESID 165 (F): CB 40.485 40.485 42.593 -2.107 RESID 165 (F): H 7.251 7.251 8.201 -0.950 RESID 166 (T): N 117.093 117.093 115.807 1.286 RESID 166 (T): CA 62.245 62.245 60.930 1.315 RESID 166 (T): CB 69.323 69.323 69.396 -0.073 RESID 166 (T): H 8.407 8.407 8.231 0.176 RESID 168 (R): N 127.431 127.431 120.993 6.438 RESID 168 (R): CA 52.238 52.238 54.578 -2.340 RESID 168 (R): CB 31.992 31.992 32.673 -0.681 RESID 168 (R): H 7.160 7.160 8.609 -1.449 RESID 171 (K): N 113.574 113.574 115.547 -1.973 RESID 171 (K): C 176.416 176.416 177.568 -1.152 RESID 171 (K): CA 57.605 57.605 58.160 -0.555 RESID 171 (K): CB 31.929 31.929 31.465 0.464 RESID 171 (K): H 8.210 8.210 8.371 -0.161 RESID 172 (K): N 117.313 117.313 118.585 -1.272 RESID 172 (K): C 175.717 175.717 176.278 -0.561 RESID 172 (K): CA 54.175 54.175 56.088 -1.913 RESID 172 (K): CB 31.612 31.612 33.117 -1.505 RESID 172 (K): H 7.761 7.761 7.493 0.268 RESID 173 (R): N 122.056 122.056 119.029 3.027 RESID 173 (R): C 172.850 172.850 174.411 -1.561 RESID 173 (R): CA 56.878 56.878 56.704 0.174 RESID 173 (R): CB 28.506 28.506 28.852 -0.346 RESID 173 (R): H 6.885 6.885 7.383 -0.498 N HA C CA CB H RESID 3 (T): -0.914 ----- 0.725 -0.078 0.304 0.275 RESID 4 (L): -0.732 ----- -0.116 -0.393 -2.490 -0.178 RESID 5 (I): -2.189 ----- 0.721 -0.635 -0.440 -0.348 RESID 6 (Q): 2.176 ----- 0.271 -0.838 0.551 -0.372 RESID 7 (G): 0.809 ----- -1.435 -0.032 ----- 0.536 RESID 8 (K): -1.474 ----- 0.710 0.770 -0.842 0.875 RESID 9 (K): 0.890 ----- 0.535 -0.050 -1.183 -0.427 RESID 10 (I): 0.153 ----- -0.329 -1.591 -1.943 -0.674 RESID 11 (V): 0.339 ----- -0.172 -0.037 -1.076 -0.564 RESID 12 (N): -0.937 ----- 0.122 -0.788 -0.950 -0.367 RESID 13 (H): 0.114 ----- -0.525 0.773 0.669 -0.570 RESID 14 (L): -3.559 ----- 1.031 -1.562 -0.527 -0.299 RESID 15 (R): 1.219 ----- -2.023 1.310 -1.244 -0.439 RESID 16 (S): -7.192 ----- 0.940 -3.108 -0.200 -0.702 RESID 17 (R): 1.177 ----- 0.635 1.323 1.402 -0.505 RESID 18 (L): -3.256 ----- 2.127 0.654 -3.288 0.857 RESID 19 (A): -0.638 ----- -0.931 -0.766 0.374 -0.352 RESID 20 (F): -4.329 ----- -1.175 0.739 -0.952 -0.237 RESID 21 (E): -0.227 ----- -0.270 0.051 -0.601 -1.299 RESID 22 (Y): 0.255 ----- 0.115 -0.518 -1.091 -0.307 RESID 23 (N): 2.373 ----- 0.386 -0.674 -1.321 -0.213 RESID 24 (G): 0.431 ----- 0.030 0.042 ----- 0.319 RESID 25 (Q): 0.150 ----- -1.063 -1.149 0.428 -0.302 RESID 26 (L): -0.197 ----- -0.235 -0.477 -1.591 -0.189 RESID 27 (I): 3.443 ----- 0.931 -0.387 -2.365 -0.051 RESID 28 (K): -1.346 ----- 1.156 1.999 -1.455 -0.169 RESID 29 (I): 4.524 ----- 1.567 -0.203 -2.567 -0.631 RESID 30 (L): 6.888 ----- 0.753 1.364 -4.766 0.587 RESID 31 (S): 1.861 ----- 1.697 0.305 -1.175 -0.287 RESID 32 (K): -2.765 ----- -0.814 -0.892 -2.077 -0.222 RESID 33 (N): 3.515 ----- -1.969 -1.173 -2.987 0.089 RESID 34 (I): -0.212 ----- 1.330 0.324 -2.505 -0.539 RESID 35 (V): 3.022 ----- 0.744 0.289 -0.842 0.713 RESID 36 (A): 1.542 ----- 1.112 0.783 -0.970 0.289 RESID 37 (V): -4.196 ----- -1.872 0.145 -1.559 -0.244 RESID 38 (G): -0.282 ----- -2.399 -0.080 ----- -0.525 RESID 39 (S): 1.560 ----- -1.153 -0.120 -0.719 0.915 RESID 40 (L): -0.182 ----- 1.826 -0.374 -0.098 0.895 RESID 41 (R): 4.125 ----- -0.602 0.060 -1.720 -0.504 RESID 42 (R): -1.928 ----- -2.849 0.369 -1.763 -0.592 RESID 43 (E): -4.088 ----- 0.310 -0.688 -2.061 -0.404 RESID 44 (E): -4.083 ----- -0.931 -1.143 -1.572 -1.434 RESID 45 (K): 0.340 ----- 1.539 2.342 -2.487 -0.246 RESID 46 (M): -2.206 ----- ----- -1.700 -2.294 -1.039 RESID 47 (L): -0.563 ----- ----- -1.080 -0.101 0.344 RESID 49 (D): 0.113 ----- -0.983 -1.129 -1.367 0.214 RESID 50 (V): 2.799 ----- -0.796 2.017 -0.671 -0.180 RESID 51 (D): 1.592 ----- -0.784 -0.767 -0.599 0.059 RESID 52 (L): 1.461 ----- -0.721 -0.741 -2.879 -0.204 RESID 53 (L): 0.373 ----- ----- 2.063 -2.272 0.315 RESID 54 (I): -4.933 ----- ----- -4.044 -7.036 -0.382 RESID 58 (E): -2.481 ----- ----- -0.873 -1.669 -0.767 RESID 61 (L): -4.565 ----- 0.162 -2.560 -0.547 -0.700 RESID 62 (L): 0.594 ----- -0.883 0.379 -1.192 -0.855 RESID 63 (K): -1.589 ----- -2.341 -1.462 -1.717 0.217 RESID 64 (H): -0.327 ----- ----- 1.482 2.189 0.066 RESID 65 (V): -0.033 ----- ----- 3.125 -2.409 -0.456 RESID 68 (N): -5.921 ----- 0.942 -1.322 1.157 -1.273 RESID 69 (I): -0.154 ----- -0.896 -1.838 -0.739 -0.791 RESID 70 (R): 1.299 ----- 0.651 -0.719 -0.782 -0.240 RESID 71 (I): 0.108 ----- -0.356 0.250 -2.736 -1.289 RESID 72 (K): 3.980 ----- 1.456 2.388 0.492 0.076 RESID 73 (G): 3.773 ----- 0.937 0.646 ----- 0.519 RESID 74 (L): 2.225 ----- 2.155 -0.613 -1.178 0.168 RESID 75 (S): 4.751 ----- -0.241 0.702 -2.317 0.759 RESID 76 (F): 1.158 ----- 0.007 -0.439 -0.180 -0.347 RESID 77 (S): 0.186 ----- 1.336 -1.296 0.019 0.223 RESID 78 (V): 1.869 ----- ----- 2.186 -2.343 0.597 RESID 79 (K): 1.142 ----- ----- 2.499 -1.449 0.248 RESID 82 (G): 4.008 ----- -3.012 -2.380 ----- -0.460 RESID 83 (E): -4.608 ----- 1.279 0.996 -0.477 -0.244 RESID 84 (R): -4.221 ----- 0.604 -1.152 1.989 0.405 RESID 85 (K): -2.359 ----- 0.220 -0.880 0.070 -0.961 RESID 86 (C): 1.501 ----- -1.806 -2.276 -0.110 -0.255 RESID 87 (V): 0.364 ----- -0.181 -0.577 0.960 -0.309 RESID 88 (L): 4.088 ----- 0.600 -0.199 -1.565 0.756 RESID 89 (F): 1.355 ----- 1.082 -0.408 -3.031 0.130 RESID 90 (I): 1.128 ----- -1.242 -0.784 1.801 0.103 RESID 91 (E): -1.276 ----- 0.361 -0.283 -2.987 -0.838 RESID 92 (W): 2.690 ----- -1.225 1.261 1.593 1.214 RESID 93 (E): 2.270 ----- -0.499 -0.684 -2.409 -0.218 RESID 94 (K): -2.976 ----- -0.917 -0.231 -3.004 -0.191 RESID 95 (K): 1.620 ----- -0.857 -2.143 0.174 0.209 RESID 96 (T): 0.627 ----- 0.608 -0.369 -1.893 -0.736 RESID 97 (Y): -1.444 ----- -0.337 -0.587 -1.917 -0.246 RESID 98 (Q): -1.502 ----- 0.014 0.266 -0.372 -0.044 RESID 99 (L): 2.912 ----- -0.111 -0.733 -1.091 0.241 RESID 100 (D): -2.391 ----- -1.356 -1.912 -3.779 0.323 RESID 101 (L): -6.878 ----- -0.031 -1.808 -1.312 -0.680 RESID 102 (F): -6.158 ----- 1.057 -0.886 0.176 -0.986 RESID 103 (T): -7.567 ----- 1.531 -2.588 1.639 -0.520 RESID 104 (A): -4.838 ----- 0.701 0.397 0.602 -0.341 RESID 105 (L): 1.975 ----- 1.669 -1.210 -2.344 -0.044 RESID 106 (A): 1.370 ----- 1.755 1.558 -1.818 -0.137 RESID 107 (E): -1.100 ----- 0.672 -0.176 -1.913 1.028 RESID 108 (E): 0.766 ----- ----- -2.019 1.228 -0.957 RESID 109 (K): -1.713 ----- ----- 1.442 0.045 -0.033 RESID 111 (Y): -4.260 ----- 1.705 -1.831 -1.856 -2.044 RESID 112 (A): 2.483 ----- -0.431 -0.586 -0.303 0.342 RESID 113 (I): -0.296 ----- 0.791 1.955 -0.480 0.979 RESID 114 (F): 1.073 ----- 0.064 1.668 0.896 -1.057 RESID 115 (H): -0.189 ----- 0.416 -0.067 1.597 -0.253 RESID 116 (F): -5.305 ----- 1.695 -0.593 -1.798 0.505 RESID 117 (T): 7.993 ----- -2.468 2.351 -32.093 -0.593 RESID 118 (G): -2.252 ----- ----- 1.875 ----- -0.923 RESID 121 (S): -5.040 ----- 0.188 -1.449 ----- -0.027 RESID 122 (Y): 3.761 ----- -0.491 -1.631 0.656 -1.672 RESID 123 (L): -1.918 ----- 0.806 0.316 -0.881 0.124 RESID 124 (I): -1.731 ----- 0.726 -0.115 -0.150 0.058 RESID 125 (R): 1.876 ----- 0.844 1.038 -0.374 -1.056 RESID 126 (I): 1.755 ----- 0.537 -2.499 -1.577 -0.394 RESID 127 (R): -0.148 ----- 0.823 0.214 -0.715 0.687 RESID 128 (A): 1.716 ----- 1.000 0.101 -1.077 -0.125 RESID 129 (A): 0.101 ----- 1.634 -0.322 -1.167 -0.625 RESID 130 (L): 0.818 ----- 1.004 -0.084 -1.294 -0.351 RESID 131 (K): 1.421 ----- 0.675 -0.687 -0.870 0.401 RESID 132 (K): 0.236 ----- -0.415 -0.031 -1.070 -0.299 RESID 133 (K): 0.006 ----- -1.504 -1.166 -0.732 -0.258 RESID 134 (N): -2.843 ----- 0.609 -0.247 -1.228 -0.009 RESID 135 (Y): -3.671 ----- 1.194 -1.392 1.514 -0.617 RESID 136 (K): -2.990 ----- -1.209 0.305 -1.714 0.304 RESID 137 (L): 4.425 ----- -0.747 0.037 3.434 0.211 RESID 138 (N): 6.170 ----- -0.615 -0.391 -4.463 0.608 RESID 139 (Q): -2.293 ----- ----- -1.712 -3.003 0.482 RESID 140 (Y): 3.505 ----- ----- -0.363 -0.658 0.773 RESID 141 (G): -1.937 ----- ----- -0.567 ----- -0.905 RESID 142 (L): 3.124 ----- -2.598 -0.755 0.794 -0.838 RESID 143 (F): 5.621 ----- -1.115 -2.846 3.816 0.067 RESID 144 (K): 4.620 ----- -1.779 4.428 3.703 0.404 RESID 145 (N): 2.179 ----- 0.646 3.094 -2.974 -0.070 RESID 146 (Q): 17.490 ----- 0.811 1.597 5.244 0.130 RESID 147 (T): 1.731 ----- -0.188 0.292 0.512 0.204 RESID 148 (L): -0.786 ----- ----- -0.017 -1.037 -0.279 RESID 149 (V): 6.895 ----- ----- 0.662 -2.020 -0.316 RESID 151 (L): 3.339 ----- ----- -2.235 3.376 -0.433 RESID 153 (I): 0.251 ----- 0.721 -0.053 1.150 -0.564 RESID 154 (T): -2.318 ----- 0.488 -1.233 1.194 0.925 RESID 155 (T): -0.107 ----- ----- -0.535 0.755 0.274 RESID 157 (K): 0.613 ----- 0.168 0.346 -0.394 -0.027 RESID 158 (E): 0.494 ----- 0.093 -0.561 0.580 -0.810 RESID 159 (L): -1.288 ----- -1.601 -0.139 -1.834 -0.218 RESID 160 (I): -0.479 ----- -0.767 -0.655 0.140 -0.412 RESID 161 (K): -1.188 ----- 1.902 -0.565 -1.328 -0.624 RESID 162 (E): 2.022 ----- 0.059 -0.833 -1.679 0.368 RESID 163 (L): 4.069 ----- -0.088 0.426 0.092 0.314 RESID 164 (G): -2.156 ----- 0.538 -0.740 ----- 0.168 RESID 165 (F): -0.632 ----- ----- -0.715 -2.107 -0.950 RESID 166 (T): 1.286 ----- ----- 1.315 -0.073 0.176 RESID 168 (R): 6.438 ----- ----- -2.340 -0.681 -1.449 RESID 171 (K): -1.973 ----- -1.152 -0.555 0.464 -0.161 RESID 172 (K): -1.272 ----- -0.561 -1.913 -1.505 0.268 RESID 173 (R): 3.027 ----- -1.561 0.174 -0.346 -0.498 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 153 Average Difference: -0.191 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 131 Average Difference: -0.008 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 153 Average Difference: 0.229 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 3.254 ppm Count: 144 Average Difference: 1.026 +/- 3.099 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 153 Average Difference: 0.172 +/- 0.575 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 120.477 2.335 RESID 2 (L): C 175.742 175.742 176.406 -0.664 RESID 2 (L): CA 54.134 54.134 53.892 0.242 RESID 2 (L): CB 42.842 42.842 44.851 -2.009 RESID 2 (L): H 8.756 8.756 9.007 -0.251 RESID 3 (T): N 113.000 113.000 112.646 0.354 RESID 3 (T): C 175.938 175.938 175.730 0.208 RESID 3 (T): CA 60.550 60.550 60.545 0.005 RESID 3 (T): CB 70.781 70.781 70.497 0.284 RESID 3 (T): H 8.428 8.428 8.112 0.316 RESID 4 (L): N 122.531 122.531 123.285 -0.754 RESID 4 (L): C 178.463 178.463 178.560 -0.097 RESID 4 (L): CA 58.129 58.129 58.492 -0.363 RESID 4 (L): CB 39.534 39.534 42.011 -2.477 RESID 4 (L): H 7.731 7.731 7.932 -0.201 RESID 5 (I): N 115.505 115.505 116.546 -1.041 RESID 5 (I): C 178.573 178.573 177.968 0.605 RESID 5 (I): CA 63.738 63.738 64.666 -0.928 RESID 5 (I): CB 36.872 36.872 37.312 -0.440 RESID 5 (I): H 7.645 7.645 7.984 -0.339 RESID 6 (Q): N 121.626 121.626 119.507 2.119 RESID 6 (Q): C 179.014 179.014 178.797 0.217 RESID 6 (Q): CA 58.331 58.331 59.079 -0.748 RESID 6 (Q): CB 28.189 28.189 27.780 0.409 RESID 6 (Q): H 7.645 7.645 7.720 -0.075 RESID 7 (G): N 107.684 107.684 106.883 0.801 RESID 7 (G): C 174.749 174.749 176.186 -1.437 RESID 7 (G): CA 46.790 46.790 46.813 -0.023 RESID 7 (G): H 8.660 8.660 8.159 0.501 RESID 8 (K): N 120.942 120.942 122.630 -1.688 RESID 8 (K): C 179.455 179.455 178.499 0.956 RESID 8 (K): CA 59.905 59.905 59.153 0.752 RESID 8 (K): CB 31.422 31.422 32.223 -0.801 RESID 8 (K): H 8.518 8.518 7.654 0.864 RESID 9 (K): N 120.710 120.710 119.516 1.194 RESID 9 (K): C 179.823 179.823 179.029 0.794 RESID 9 (K): CA 59.622 59.622 59.801 -0.179 RESID 9 (K): CB 31.295 31.295 32.347 -1.052 RESID 9 (K): H 7.731 7.731 8.204 -0.473 RESID 10 (I): N 121.345 121.345 120.232 1.113 RESID 10 (I): C 177.789 177.789 178.071 -0.282 RESID 10 (I): CA 64.465 64.465 65.880 -1.415 RESID 10 (I): CB 36.365 36.365 38.270 -1.905 RESID 10 (I): H 7.711 7.711 8.226 -0.515 RESID 11 (V): N 120.258 120.258 120.306 -0.048 RESID 11 (V): C 177.372 177.372 177.756 -0.384 RESID 11 (V): CA 67.451 67.451 67.499 -0.048 RESID 11 (V): CB 30.534 30.534 31.705 -1.171 RESID 11 (V): H 7.918 7.918 8.461 -0.543 RESID 12 (N): N 116.971 116.971 117.823 -0.852 RESID 12 (N): C 177.445 177.445 177.949 -0.504 RESID 12 (N): CA 56.112 56.112 56.210 -0.098 RESID 12 (N): CB 37.633 37.633 38.362 -0.729 RESID 12 (N): H 7.993 7.993 8.620 -0.627 RESID 13 (H): N 120.258 120.258 119.767 0.491 RESID 13 (H): C 177.862 177.862 177.824 0.038 RESID 13 (H): CA 59.098 59.098 59.553 -0.456 RESID 13 (H): CB 31.232 31.232 30.531 0.701 RESID 13 (H): H 7.741 7.741 8.311 -0.570 RESID 14 (L): N 116.641 116.641 119.966 -3.325 RESID 14 (L): C 179.186 179.186 178.361 0.825 RESID 14 (L): CA 56.757 56.757 58.357 -1.600 RESID 14 (L): CB 41.119 41.119 41.551 -0.432 RESID 14 (L): H 8.221 8.221 8.587 -0.366 RESID 15 (R): N 115.957 115.957 114.728 1.229 RESID 15 (R): C 176.330 176.330 178.116 -1.786 RESID 15 (R): CA 59.703 59.703 58.648 1.055 RESID 15 (R): CB 29.077 29.077 30.410 -1.333 RESID 15 (R): H 7.968 7.968 8.333 -0.365 RESID 16 (S): N 109.395 109.395 115.692 -6.297 RESID 16 (S): C 176.024 176.024 175.003 1.021 RESID 16 (S): CA 57.282 57.282 60.181 -2.899 RESID 16 (S): CB 63.683 63.683 63.531 0.152 RESID 16 (S): H 6.963 6.963 7.401 -0.438 RESID 17 (R): N 122.775 122.775 121.919 0.856 RESID 17 (R): C 174.590 174.590 174.072 0.518 RESID 17 (R): CA 56.273 56.273 55.027 1.246 RESID 17 (R): CB 31.802 31.802 30.464 1.338 RESID 17 (R): H 7.781 7.781 8.374 -0.593 RESID 18 (L): N 122.421 122.421 125.844 -3.423 RESID 18 (L): C 176.281 176.281 174.067 2.214 RESID 18 (L): CA 54.780 54.780 54.497 0.283 RESID 18 (L): CB 43.211 43.211 47.024 -3.813 RESID 18 (L): H 8.650 8.650 7.801 0.849 RESID 19 (A): N 126.441 126.441 126.497 -0.056 RESID 19 (A): C 173.904 173.904 174.836 -0.932 RESID 19 (A): CA 50.866 50.866 51.663 -0.797 RESID 19 (A): CB 22.865 22.865 22.262 0.603 RESID 19 (A): H 8.609 8.609 8.916 -0.307 RESID 20 (F): N 114.600 114.600 119.486 -4.886 RESID 20 (F): C 172.592 172.592 173.897 -1.305 RESID 20 (F): CA 55.789 55.789 55.006 0.783 RESID 20 (F): CB 41.689 41.689 42.583 -0.894 RESID 20 (F): H 8.801 8.801 9.184 -0.383 RESID 21 (E): N 122.873 122.873 123.982 -1.109 RESID 21 (E): C 174.872 174.872 175.239 -0.367 RESID 21 (E): CA 55.062 55.062 54.990 0.072 RESID 21 (E): CB 30.725 30.725 31.106 -0.381 RESID 21 (E): H 7.847 7.847 9.332 -1.485 RESID 22 (Y): N 126.270 126.270 126.853 -0.583 RESID 22 (Y): C 174.872 174.872 174.697 0.175 RESID 22 (Y): CA 55.748 55.748 56.711 -0.963 RESID 22 (Y): CB 40.105 40.105 41.239 -1.134 RESID 22 (Y): H 8.806 8.806 9.148 -0.342 RESID 23 (N): N 128.420 128.420 125.797 2.623 RESID 23 (N): C 175.435 175.435 175.147 0.288 RESID 23 (N): CA 53.005 53.005 53.600 -0.595 RESID 23 (N): CB 36.365 36.365 37.636 -1.271 RESID 23 (N): H 8.943 8.943 9.130 -0.187 RESID 24 (G): N 104.067 104.067 102.250 1.817 RESID 24 (G): C 173.707 173.707 173.843 -0.136 RESID 24 (G): CA 44.934 44.934 44.947 -0.013 RESID 24 (G): H 8.534 8.534 8.156 0.378 RESID 25 (Q): N 120.038 120.038 119.874 0.164 RESID 25 (Q): C 173.744 173.744 174.978 -1.234 RESID 25 (Q): CA 53.327 53.327 54.499 -1.172 RESID 25 (Q): CB 30.661 30.661 30.095 0.566 RESID 25 (Q): H 7.595 7.595 7.824 -0.229 RESID 26 (L): N 124.681 124.681 124.806 -0.125 RESID 26 (L): C 175.987 175.987 175.965 0.022 RESID 26 (L): CA 54.013 54.013 54.431 -0.418 RESID 26 (L): CB 40.865 40.865 42.434 -1.569 RESID 26 (L): H 8.382 8.382 8.605 -0.223 RESID 27 (I): N 130.779 130.779 126.397 4.382 RESID 27 (I): C 175.215 175.215 174.545 0.670 RESID 27 (I): CA 59.259 59.259 59.712 -0.453 RESID 27 (I): CB 35.732 35.732 37.915 -2.183 RESID 27 (I): H 8.882 8.882 8.827 0.055 RESID 28 (K): N 126.160 126.160 127.633 -1.473 RESID 28 (K): C 176.771 176.771 175.662 1.109 RESID 28 (K): CA 56.838 56.838 54.841 1.997 RESID 28 (K): CB 31.739 31.739 33.188 -1.449 RESID 28 (K): H 8.165 8.165 8.361 -0.196 RESID 29 (I): N 126.380 126.380 122.220 4.160 RESID 29 (I): C 175.877 175.877 174.321 1.556 RESID 29 (I): CA 60.308 60.308 60.547 -0.239 RESID 29 (I): CB 37.063 37.063 39.691 -2.628 RESID 29 (I): H 8.019 8.019 8.654 -0.635 RESID 30 (L): N 129.215 129.215 122.168 7.047 RESID 30 (L): C 178.867 178.867 178.096 0.771 RESID 30 (L): CA 54.619 54.619 53.331 1.288 RESID 30 (L): CB 40.865 40.865 45.635 -4.770 RESID 30 (L): H 8.917 8.917 8.308 0.609 RESID 31 (S): N 117.997 117.997 116.148 1.849 RESID 31 (S): C 177.396 177.396 175.668 1.728 RESID 31 (S): CA 61.236 61.236 60.870 0.366 RESID 31 (S): CB 62.035 62.035 63.208 -1.173 RESID 31 (S): H 8.594 8.594 8.865 -0.271 RESID 32 (K): N 116.189 116.189 119.303 -3.114 RESID 32 (K): C 176.244 176.244 177.100 -0.856 RESID 32 (K): CA 57.403 57.403 57.951 -0.548 RESID 32 (K): CB 30.281 30.281 32.466 -2.185 RESID 32 (K): H 8.029 8.029 8.325 -0.296 RESID 33 (N): N 119.061 119.061 115.054 4.007 RESID 33 (N): C 172.384 172.384 174.170 -1.786 RESID 33 (N): CA 52.157 52.157 53.874 -1.717 RESID 33 (N): CB 38.267 38.267 41.191 -2.924 RESID 33 (N): H 7.902 7.902 7.841 0.061 RESID 34 (I): N 120.038 120.038 119.429 0.609 RESID 34 (I): C 175.607 175.607 174.197 1.410 RESID 34 (I): CA 60.550 60.550 60.249 0.301 RESID 34 (I): CB 38.964 38.964 41.705 -2.741 RESID 34 (I): H 7.443 7.443 7.846 -0.403 RESID 35 (V): N 129.435 129.435 125.718 3.717 RESID 35 (V): C 175.386 175.386 174.537 0.849 RESID 35 (V): CA 60.026 60.026 59.792 0.234 RESID 35 (V): CB 34.781 34.781 35.622 -0.841 RESID 35 (V): H 9.533 9.533 8.807 0.726 RESID 36 (A): N 130.571 130.571 129.376 1.195 RESID 36 (A): C 177.347 177.347 176.270 1.077 RESID 36 (A): CA 52.399 52.399 51.538 0.861 RESID 36 (A): CB 17.858 17.858 18.891 -1.033 RESID 36 (A): H 8.665 8.665 8.400 0.265 RESID 37 (V): N 115.395 115.395 121.114 -5.719 RESID 37 (V): C 174.455 174.455 176.047 -1.592 RESID 37 (V): CA 59.380 59.380 59.271 0.109 RESID 37 (V): CB 32.943 32.943 34.875 -1.932 RESID 37 (V): H 8.079 8.079 8.282 -0.203 RESID 38 (G): N 107.672 107.672 107.752 -0.080 RESID 38 (G): C 173.364 173.364 175.763 -2.399 RESID 38 (G): CA 46.185 46.185 46.248 -0.063 RESID 38 (G): H 7.579 7.579 8.258 -0.679 RESID 39 (S): N 121.052 121.052 119.430 1.622 RESID 39 (S): C 175.570 175.570 176.720 -1.150 RESID 39 (S): CA 61.801 61.801 62.041 -0.240 RESID 39 (S): CB 62.478 62.478 63.208 -0.730 RESID 39 (S): H 8.953 8.953 8.040 0.913 RESID 40 (L): N 121.553 121.553 121.552 0.001 RESID 40 (L): C 180.203 180.203 178.106 2.097 RESID 40 (L): CA 58.129 58.129 58.254 -0.124 RESID 40 (L): CB 41.753 41.753 41.934 -0.181 RESID 40 (L): H 8.195 8.195 7.278 0.917 RESID 41 (R): N 121.956 121.956 117.247 4.709 RESID 41 (R): C 177.323 177.323 177.804 -0.481 RESID 41 (R): CA 58.331 58.331 57.950 0.381 RESID 41 (R): CB 28.443 28.443 29.989 -1.546 RESID 41 (R): H 6.873 6.873 7.369 -0.496 RESID 42 (R): N 114.600 114.600 116.289 -1.689 RESID 42 (R): C 172.911 172.911 175.780 -2.869 RESID 42 (R): CA 57.242 57.242 56.715 0.527 RESID 42 (R): CB 29.140 29.140 31.198 -2.058 RESID 42 (R): H 7.438 7.438 8.029 -0.591 RESID 43 (E): N 113.354 113.354 117.616 -4.262 RESID 43 (E): C 175.999 175.999 175.523 0.476 RESID 43 (E): CA 56.556 56.556 57.318 -0.762 RESID 43 (E): CB 25.337 25.337 27.688 -2.351 RESID 43 (E): H 7.564 7.564 8.131 -0.567 RESID 44 (E): N 119.696 119.696 122.960 -3.264 RESID 44 (E): C 175.423 175.423 176.807 -1.384 RESID 44 (E): CA 56.838 56.838 57.770 -0.932 RESID 44 (E): CB 28.696 28.696 30.534 -1.837 RESID 44 (E): H 7.261 7.261 8.623 -1.362 RESID 45 (K): N 117.435 117.435 116.247 1.188 RESID 45 (K): C 177.715 177.715 175.336 2.379 RESID 45 (K): CA 59.219 59.219 56.904 2.314 RESID 45 (K): CB 32.119 32.119 34.270 -2.151 RESID 45 (K): H 7.938 7.938 8.264 -0.326 RESID 46 (M): N 115.847 115.847 118.249 -2.402 RESID 46 (M): CA 52.520 52.520 54.024 -1.504 RESID 46 (M): CB 33.450 33.450 35.387 -1.937 RESID 46 (M): H 7.595 7.595 7.623 -0.028 RESID 47 (L): N 121.627 121.627 122.599 -0.972 RESID 47 (L): CA 53.126 53.126 54.192 -1.066 RESID 47 (L): CB 43.070 43.070 43.914 -0.844 RESID 47 (L): H 9.220 9.220 8.945 0.275 RESID 49 (D): N 117.093 117.093 117.058 0.035 RESID 49 (D): C 173.340 173.340 174.409 -1.069 RESID 49 (D): CA 51.794 51.794 52.661 -0.868 RESID 49 (D): CB 43.006 43.006 44.173 -1.167 RESID 49 (D): H 7.761 7.761 7.615 0.146 RESID 50 (V): N 119.012 119.012 115.669 3.343 RESID 50 (V): C 173.070 173.070 173.886 -0.816 RESID 50 (V): CA 61.842 61.842 59.857 1.985 RESID 50 (V): CB 32.563 32.563 33.481 -0.918 RESID 50 (V): H 8.089 8.089 8.377 -0.288 RESID 51 (D): N 127.064 127.064 125.622 1.442 RESID 51 (D): C 174.565 174.565 175.387 -0.822 RESID 51 (D): CA 52.157 52.157 53.011 -0.854 RESID 51 (D): CB 42.640 42.640 43.267 -0.627 RESID 51 (D): H 8.069 8.069 8.047 0.022 RESID 52 (L): N 121.627 121.627 119.930 1.697 RESID 52 (L): C 174.063 174.063 174.821 -0.758 RESID 52 (L): CA 52.682 52.682 53.350 -0.668 RESID 52 (L): CB 44.351 44.351 47.271 -2.920 RESID 52 (L): H 8.852 8.852 9.049 -0.197 RESID 53 (L): N 123.093 123.093 123.303 -0.210 RESID 53 (L): CA 55.991 55.991 54.255 1.736 RESID 53 (L): CB 42.133 42.133 44.526 -2.393 RESID 53 (L): H 9.362 9.362 9.072 0.290 RESID 54 (I): N 123.777 123.777 129.300 -5.523 RESID 54 (I): CA 55.062 55.062 59.164 -4.102 RESID 54 (I): CB 33.070 33.070 40.426 -7.356 RESID 54 (I): H 8.907 8.907 9.348 -0.441 RESID 58 (E): N 114.710 114.710 117.726 -3.016 RESID 58 (E): CA 54.377 54.377 55.281 -0.903 RESID 58 (E): CB 31.422 31.422 33.313 -1.891 RESID 58 (E): H 6.716 6.716 7.511 -0.795 RESID 61 (L): N 115.957 115.957 119.981 -4.024 RESID 61 (L): C 178.512 178.512 178.134 0.378 RESID 61 (L): CA 54.780 54.780 57.090 -2.310 RESID 61 (L): CB 41.119 41.119 41.427 -0.308 RESID 61 (L): H 7.307 7.307 7.954 -0.647 RESID 62 (L): N 120.038 120.038 119.208 0.830 RESID 62 (L): C 177.874 177.874 178.784 -0.910 RESID 62 (L): CA 58.936 58.936 58.498 0.438 RESID 62 (L): CB 40.739 40.739 41.938 -1.199 RESID 62 (L): H 7.327 7.327 8.157 -0.830 RESID 63 (K): N 114.600 114.600 115.854 -1.254 RESID 63 (K): C 175.460 175.460 177.478 -2.018 RESID 63 (K): CA 57.564 57.564 58.776 -1.212 RESID 63 (K): CB 30.725 30.725 32.440 -1.715 RESID 63 (K): H 7.973 7.973 7.726 0.247 RESID 64 (H): N 115.273 115.273 115.550 -0.277 RESID 64 (H): CA 56.112 56.112 55.323 0.789 RESID 64 (H): CB 32.436 32.436 30.051 2.385 RESID 64 (H): H 7.544 7.544 7.569 -0.025 RESID 65 (V): N 118.682 118.682 120.041 -1.359 RESID 65 (V): CA 66.038 66.038 62.797 3.241 RESID 65 (V): CB 30.027 30.027 32.320 -2.293 RESID 65 (V): H 6.787 6.787 7.271 -0.484 RESID 68 (N): N 112.108 112.108 118.008 -5.900 RESID 68 (N): C 174.884 174.884 173.904 0.980 RESID 68 (N): CA 51.027 51.027 52.422 -1.395 RESID 68 (N): CB 40.232 40.232 39.542 0.690 RESID 68 (N): H 7.009 7.009 8.353 -1.344 RESID 69 (I): N 123.325 123.325 123.439 -0.114 RESID 69 (I): C 174.394 174.394 175.552 -1.158 RESID 69 (I): CA 60.107 60.107 61.666 -1.559 RESID 69 (I): CB 38.267 38.267 38.723 -0.456 RESID 69 (I): H 7.150 7.150 8.358 -1.208 RESID 70 (R): N 126.722 126.722 128.570 -1.848 RESID 70 (R): C 174.590 174.590 173.996 0.594 RESID 70 (R): CA 53.247 53.247 54.423 -1.176 RESID 70 (R): CB 32.372 32.372 35.016 -2.644 RESID 70 (R): H 8.902 8.902 9.256 -0.354 RESID 71 (I): N 119.978 119.978 121.165 -1.187 RESID 71 (I): C 175.583 175.583 175.656 -0.073 RESID 71 (I): CA 59.824 59.824 59.668 0.156 RESID 71 (I): CB 37.760 37.760 40.617 -2.857 RESID 71 (I): H 7.491 7.491 8.841 -1.350 RESID 72 (K): N 128.530 128.530 125.620 2.910 RESID 72 (K): C 177.703 177.703 176.515 1.188 RESID 72 (K): CA 57.201 57.201 55.997 1.204 RESID 72 (K): CB 31.485 31.485 31.062 0.423 RESID 72 (K): H 8.523 8.523 8.663 -0.140 RESID 73 (G): N 113.806 113.806 110.935 2.871 RESID 73 (G): C 173.781 173.781 172.958 0.823 RESID 73 (G): CA 45.822 45.822 45.184 0.638 RESID 73 (G): H 8.791 8.791 8.677 0.114 RESID 74 (L): N 120.490 120.490 117.903 2.587 RESID 74 (L): C 175.840 175.840 173.605 2.235 RESID 74 (L): CA 53.691 53.691 54.405 -0.714 RESID 74 (L): CB 44.161 44.161 45.031 -0.870 RESID 74 (L): H 7.393 7.393 7.290 0.103 RESID 75 (S): N 120.038 120.038 115.656 4.382 RESID 75 (S): C 173.205 173.205 173.303 -0.098 RESID 75 (S): CA 57.887 57.887 57.656 0.231 RESID 75 (S): CB 63.049 63.049 64.857 -1.808 RESID 75 (S): H 8.917 8.917 8.108 0.809 RESID 76 (F): N 119.586 119.586 117.689 1.897 RESID 76 (F): C 173.536 173.536 173.791 -0.255 RESID 76 (F): CA 55.426 55.426 56.269 -0.843 RESID 76 (F): CB 42.006 42.006 42.391 -0.385 RESID 76 (F): H 8.003 8.003 8.389 -0.386 RESID 77 (S): N 114.943 114.943 115.028 -0.085 RESID 77 (S): C 173.438 173.438 172.361 1.077 RESID 77 (S): CA 56.152 56.152 57.047 -0.895 RESID 77 (S): CB 65.204 65.204 65.862 -0.658 RESID 77 (S): H 8.907 8.907 8.695 0.212 RESID 78 (V): N 124.791 124.791 124.022 0.769 RESID 78 (V): CA 62.044 62.044 60.431 1.613 RESID 78 (V): CB 32.182 32.182 34.178 -1.996 RESID 78 (V): H 8.892 8.892 8.342 0.550 RESID 79 (K): N 129.667 129.667 129.462 0.205 RESID 79 (K): CA 56.192 56.192 54.067 2.125 RESID 79 (K): CB 32.372 32.372 32.919 -0.547 RESID 79 (K): H 9.049 9.049 8.761 0.288 RESID 82 (G): N 117.263 117.263 112.114 5.149 RESID 82 (G): C 171.710 171.710 174.518 -2.808 RESID 82 (G): CA 43.925 43.925 46.700 -2.776 RESID 82 (G): H 8.044 8.044 8.421 -0.377 RESID 83 (E): N 117.203 117.203 120.611 -3.408 RESID 83 (E): C 178.695 178.695 178.006 0.689 RESID 83 (E): CA 58.977 58.977 57.397 1.580 RESID 83 (E): CB 29.837 29.837 29.637 0.201 RESID 83 (E): H 8.296 8.296 8.487 -0.191 RESID 84 (R): N 113.818 113.818 120.119 -6.301 RESID 84 (R): C 175.877 175.877 174.877 1.000 RESID 84 (R): CA 53.731 53.731 55.111 -1.380 RESID 84 (R): CB 31.295 31.295 29.096 2.199 RESID 84 (R): H 8.342 8.342 7.915 0.427 RESID 85 (K): N 119.354 119.354 121.361 -2.007 RESID 85 (K): C 174.516 174.516 174.331 0.185 RESID 85 (K): CA 54.740 54.740 55.721 -0.981 RESID 85 (K): CB 34.844 34.844 34.650 0.194 RESID 85 (K): H 6.822 6.822 7.562 -0.740 RESID 86 (C): N 125.928 125.928 125.049 0.879 RESID 86 (C): C 171.600 171.600 173.003 -1.403 RESID 86 (C): CA 55.627 55.627 58.240 -2.613 RESID 86 (C): CB 30.344 30.344 30.210 0.134 RESID 86 (C): H 9.084 9.084 9.499 -0.415 RESID 87 (V): N 126.612 126.612 126.586 0.026 RESID 87 (V): C 174.431 174.431 174.747 -0.316 RESID 87 (V): CA 61.317 61.317 62.310 -0.993 RESID 87 (V): CB 33.196 33.196 32.242 0.954 RESID 87 (V): H 8.705 8.705 8.891 -0.186 RESID 88 (L): N 127.748 127.748 123.139 4.609 RESID 88 (L): C 175.227 175.227 174.718 0.509 RESID 88 (L): CA 52.520 52.520 52.871 -0.351 RESID 88 (L): CB 44.605 44.605 46.153 -1.548 RESID 88 (L): H 9.417 9.417 8.704 0.713 RESID 89 (F): N 120.981 120.981 118.984 1.997 RESID 89 (F): C 176.906 176.906 176.088 0.818 RESID 89 (F): CA 55.587 55.587 56.160 -0.573 RESID 89 (F): CB 38.901 38.901 41.966 -3.065 RESID 89 (F): H 8.937 8.937 8.692 0.245 RESID 90 (I): N 119.928 119.928 118.697 1.231 RESID 90 (I): C 173.781 173.781 174.973 -1.192 RESID 90 (I): CA 58.654 58.654 59.836 -1.182 RESID 90 (I): CB 40.612 40.612 39.363 1.249 RESID 90 (I): H 9.230 9.230 9.089 0.141 RESID 91 (E): N 124.339 124.339 124.823 -0.484 RESID 91 (E): C 175.607 175.607 175.233 0.374 RESID 91 (E): CA 54.619 54.619 54.912 -0.293 RESID 91 (E): CB 29.837 29.837 32.592 -2.755 RESID 91 (E): H 8.175 8.175 8.984 -0.809 RESID 92 (W): N 127.516 127.516 124.837 2.679 RESID 92 (W): C 175.203 175.203 176.322 -1.119 RESID 92 (W): CA 56.233 56.233 55.346 0.887 RESID 92 (W): CB 30.661 30.661 29.471 1.190 RESID 92 (W): H 9.306 9.306 8.918 0.388 RESID 93 (E): N 127.834 127.834 126.766 1.068 RESID 93 (E): C 175.668 175.668 176.352 -0.684 RESID 93 (E): CA 56.878 56.878 57.388 -0.510 RESID 93 (E): CB 26.034 26.034 28.420 -2.386 RESID 93 (E): H 8.796 8.796 9.207 -0.411 RESID 94 (K): N 108.931 108.931 112.167 -3.236 RESID 94 (K): C 175.423 175.423 176.426 -1.003 RESID 94 (K): CA 57.443 57.443 57.578 -0.135 RESID 94 (K): CB 28.633 28.633 31.133 -2.500 RESID 94 (K): H 8.498 8.498 8.565 -0.067 RESID 95 (K): N 121.737 121.737 120.222 1.515 RESID 95 (K): C 174.443 174.443 174.917 -0.474 RESID 95 (K): CA 54.417 54.417 56.564 -2.147 RESID 95 (K): CB 34.464 34.464 34.400 0.064 RESID 95 (K): H 7.761 7.761 7.636 0.125 RESID 96 (T): N 116.067 116.067 114.255 1.812 RESID 96 (T): C 174.296 174.296 173.645 0.651 RESID 96 (T): CA 61.115 61.115 61.600 -0.485 RESID 96 (T): CB 69.450 69.450 71.622 -2.172 RESID 96 (T): H 7.761 7.761 8.396 -0.635 RESID 97 (Y): N 124.229 124.229 124.631 -0.402 RESID 97 (Y): C 173.536 173.536 173.400 0.136 RESID 97 (Y): CA 55.950 55.950 56.879 -0.929 RESID 97 (Y): CB 41.182 41.182 43.052 -1.870 RESID 97 (Y): H 9.018 9.018 9.296 -0.278 RESID 98 (Q): N 123.435 123.435 126.544 -3.109 RESID 98 (Q): C 173.266 173.266 173.407 -0.141 RESID 98 (Q): CA 55.143 55.143 55.271 -0.128 RESID 98 (Q): CB 29.013 29.013 30.080 -1.067 RESID 98 (Q): H 8.781 8.781 8.807 -0.026 RESID 99 (L): N 130.119 130.119 129.713 0.406 RESID 99 (L): C 173.867 173.867 174.037 -0.170 RESID 99 (L): CA 52.520 52.520 53.109 -0.589 RESID 99 (L): CB 44.605 44.605 45.469 -0.864 RESID 99 (L): H 9.104 9.104 8.868 0.236 RESID 100 (D): N 125.182 125.182 127.758 -2.576 RESID 100 (D): C 172.837 172.837 174.291 -1.454 RESID 100 (D): CA 51.754 51.754 53.714 -1.960 RESID 100 (D): CB 39.344 39.344 42.858 -3.514 RESID 100 (D): H 9.089 9.089 8.621 0.468 RESID 101 (L): N 121.174 121.174 127.870 -6.696 RESID 101 (L): C 174.529 174.529 174.562 -0.033 RESID 101 (L): CA 51.915 51.915 53.759 -1.844 RESID 101 (L): CB 43.908 43.908 45.496 -1.588 RESID 101 (L): H 8.458 8.458 9.233 -0.775 RESID 102 (F): N 119.464 119.464 125.315 -5.851 RESID 102 (F): C 176.293 176.293 175.135 1.158 RESID 102 (F): CA 54.054 54.054 55.116 -1.062 RESID 102 (F): CB 41.880 41.880 42.210 -0.330 RESID 102 (F): H 8.281 8.281 9.267 -0.986 RESID 103 (T): N 108.576 108.576 116.792 -8.216 RESID 103 (T): C 174.933 174.933 173.369 1.564 RESID 103 (T): CA 57.726 57.726 60.304 -2.578 RESID 103 (T): CB 71.288 71.288 69.772 1.516 RESID 103 (T): H 7.872 7.872 8.366 -0.494 RESID 104 (A): N 122.885 122.885 128.451 -5.566 RESID 104 (A): C 175.754 175.754 175.079 0.675 RESID 104 (A): CA 50.018 50.018 50.054 -0.036 RESID 104 (A): CB 22.485 22.485 22.379 0.106 RESID 104 (A): H 8.660 8.660 9.277 -0.617 RESID 105 (L): N 120.881 120.881 119.232 1.649 RESID 105 (L): C 179.504 179.504 179.053 0.451 RESID 105 (L): CA 53.247 53.247 54.365 -1.118 RESID 105 (L): CB 41.753 41.753 43.450 -1.697 RESID 105 (L): H 8.226 8.226 8.403 -0.177 RESID 106 (A): N 124.901 124.901 124.872 0.029 RESID 106 (A): C 181.269 181.269 179.345 1.924 RESID 106 (A): CA 56.313 56.313 55.001 1.312 RESID 106 (A): CB 17.224 17.224 18.776 -1.552 RESID 106 (A): H 8.392 8.392 8.673 -0.281 RESID 107 (E): N 116.409 116.409 115.053 1.356 RESID 107 (E): C 177.764 177.764 176.685 1.079 RESID 107 (E): CA 58.533 58.533 57.899 0.634 RESID 107 (E): CB 27.936 27.936 29.568 -1.632 RESID 107 (E): H 9.664 9.664 8.549 1.115 RESID 108 (E): N 116.189 116.189 117.948 -1.759 RESID 108 (E): CA 55.143 55.143 56.188 -1.044 RESID 108 (E): CB 29.837 29.837 30.021 -0.184 RESID 108 (E): H 7.589 7.589 7.736 -0.147 RESID 109 (K): N 119.928 119.928 121.195 -1.267 RESID 109 (K): CA 62.851 62.851 61.615 1.236 RESID 109 (K): CB 30.471 30.471 31.026 -0.555 RESID 109 (K): H 7.514 7.514 7.497 0.017 RESID 111 (Y): N 114.930 114.930 118.914 -3.984 RESID 111 (Y): C 179.504 179.504 177.876 1.628 RESID 111 (Y): CA 59.017 59.017 60.263 -1.246 RESID 111 (Y): CB 35.668 35.668 37.356 -1.688 RESID 111 (Y): H 6.393 6.393 8.422 -2.029 RESID 112 (A): N 124.901 124.901 122.322 2.579 RESID 112 (A): C 179.173 179.173 179.684 -0.511 RESID 112 (A): CA 54.901 54.901 55.552 -0.651 RESID 112 (A): CB 18.112 18.112 18.267 -0.155 RESID 112 (A): H 8.554 8.554 8.063 0.491 RESID 113 (I): N 119.464 119.464 119.748 -0.284 RESID 113 (I): C 178.499 178.499 177.736 0.763 RESID 113 (I): CA 66.281 66.281 63.953 2.329 RESID 113 (I): CB 37.316 37.316 37.931 -0.614 RESID 113 (I): H 8.680 8.680 7.699 0.981 RESID 114 (F): N 122.922 122.922 122.072 0.850 RESID 114 (F): C 178.217 178.217 177.999 0.218 RESID 114 (F): CA 61.559 61.559 59.997 1.562 RESID 114 (F): CB 39.471 39.471 38.787 0.684 RESID 114 (F): H 7.721 7.721 8.621 -0.900 RESID 115 (H): N 118.560 118.560 118.615 -0.055 RESID 115 (H): C 177.286 177.286 176.507 0.779 RESID 115 (H): CA 59.380 59.380 59.446 -0.066 RESID 115 (H): CB 31.865 31.865 30.298 1.567 RESID 115 (H): H 8.155 8.155 8.407 -0.252 RESID 116 (F): N 111.472 111.472 116.559 -5.087 RESID 116 (F): C 179.026 179.026 177.066 1.960 RESID 116 (F): CA 59.461 59.461 60.072 -0.611 RESID 116 (F): CB 37.189 37.189 39.026 -1.837 RESID 116 (F): H 8.564 8.564 8.033 0.531 RESID 117 (T): N 119.012 119.012 112.195 6.817 RESID 117 (T): C 172.935 172.935 175.214 -2.279 RESID 117 (T): CA 67.088 67.088 64.764 2.324 RESID 117 (T): CB 37.126 37.126 69.073 -31.947 RESID 117 (T): H 7.620 7.620 8.195 -0.575 RESID 118 (G): N 107.917 107.917 109.467 -1.550 RESID 118 (G): CA 44.167 44.167 42.293 1.874 RESID 118 (G): H 6.666 6.666 7.474 -0.808 RESID 121 (S): N 113.354 113.354 118.162 -4.808 RESID 121 (S): C 176.061 176.061 175.960 0.101 RESID 121 (S): CA 61.035 61.035 61.460 -0.425 RESID 121 (S): H 8.322 8.322 8.363 -0.041 RESID 122 (Y): N 124.681 124.681 121.925 2.756 RESID 122 (Y): C 176.293 176.293 177.224 -0.931 RESID 122 (Y): CA 59.057 59.057 60.382 -1.325 RESID 122 (Y): CB 38.711 38.711 37.929 0.782 RESID 122 (Y): H 6.514 6.514 8.370 -1.856 RESID 123 (L): N 117.997 117.997 120.133 -2.136 RESID 123 (L): C 179.774 179.774 178.912 0.862 RESID 123 (L): CA 56.878 56.878 56.719 0.159 RESID 123 (L): CB 39.978 39.978 41.007 -1.029 RESID 123 (L): H 7.428 7.428 7.327 0.101 RESID 124 (I): N 119.012 119.012 120.805 -1.793 RESID 124 (I): C 178.830 178.830 178.128 0.702 RESID 124 (I): CA 65.151 65.151 65.289 -0.138 RESID 124 (I): CB 37.063 37.063 37.213 -0.150 RESID 124 (I): H 8.453 8.453 8.440 0.013 RESID 125 (R): N 121.174 121.174 119.186 1.988 RESID 125 (R): C 179.762 179.762 179.013 0.749 RESID 125 (R): CA 59.057 59.057 57.864 1.193 RESID 125 (R): CB 28.950 28.950 29.343 -0.393 RESID 125 (R): H 7.004 7.004 8.107 -1.103 RESID 126 (I): N 122.299 122.299 120.590 1.709 RESID 126 (I): C 178.352 178.352 177.288 1.064 RESID 126 (I): CA 62.205 62.205 65.122 -2.917 RESID 126 (I): CB 35.415 35.415 37.126 -1.711 RESID 126 (I): H 7.579 7.579 8.112 -0.533 RESID 127 (R): N 119.354 119.354 120.588 -1.234 RESID 127 (R): C 179.786 179.786 178.637 1.149 RESID 127 (R): CA 59.986 59.986 59.641 0.345 RESID 127 (R): CB 29.330 29.330 30.131 -0.801 RESID 127 (R): H 8.715 8.715 8.105 0.610 RESID 128 (A): N 122.873 122.873 120.465 2.408 RESID 128 (A): C 180.325 180.325 179.391 0.934 RESID 128 (A): CA 54.740 54.740 54.552 0.188 RESID 128 (A): CB 17.161 17.161 18.257 -1.096 RESID 128 (A): H 7.978 7.978 8.098 -0.120 RESID 129 (A): N 121.846 121.846 121.871 -0.025 RESID 129 (A): C 181.539 181.539 179.874 1.665 RESID 129 (A): CA 54.498 54.498 54.766 -0.268 RESID 129 (A): CB 17.478 17.478 18.683 -1.205 RESID 129 (A): H 7.519 7.519 8.078 -0.559 RESID 130 (L): N 119.134 119.134 118.362 0.772 RESID 130 (L): C 179.909 179.909 179.021 0.888 RESID 130 (L): CA 56.999 56.999 57.073 -0.074 RESID 130 (L): CB 40.422 40.422 41.713 -1.291 RESID 130 (L): H 8.296 8.296 8.643 -0.347 RESID 131 (K): N 122.299 122.299 120.431 1.868 RESID 131 (K): C 180.289 180.289 179.518 0.771 RESID 131 (K): CA 59.017 59.017 59.706 -0.689 RESID 131 (K): CB 31.232 31.232 32.119 -0.887 RESID 131 (K): H 8.281 8.281 7.946 0.335 RESID 132 (K): N 118.743 118.743 118.446 0.297 RESID 132 (K): C 177.482 177.482 177.816 -0.334 RESID 132 (K): CA 58.492 58.492 58.597 -0.105 RESID 132 (K): CB 31.232 31.232 32.316 -1.084 RESID 132 (K): H 7.317 7.317 7.679 -0.362 RESID 133 (K): N 117.093 117.093 117.306 -0.213 RESID 133 (K): C 174.614 174.614 176.170 -1.556 RESID 133 (K): CA 54.780 54.780 56.019 -1.239 RESID 133 (K): CB 32.182 32.182 32.777 -0.595 RESID 133 (K): H 7.327 7.327 7.649 -0.322 RESID 134 (N): N 113.012 113.012 114.873 -1.861 RESID 134 (N): C 173.965 173.965 173.414 0.551 RESID 134 (N): CA 54.296 54.296 53.978 0.318 RESID 134 (N): CB 36.175 36.175 37.758 -1.583 RESID 134 (N): H 7.938 7.938 7.933 0.005 RESID 135 (Y): N 115.725 115.725 119.285 -3.560 RESID 135 (Y): C 176.342 176.342 174.956 1.386 RESID 135 (Y): CA 55.668 55.668 57.080 -1.412 RESID 135 (Y): CB 41.563 41.563 40.230 1.333 RESID 135 (Y): H 7.741 7.741 8.425 -0.684 RESID 136 (K): N 122.641 122.641 124.783 -2.142 RESID 136 (K): C 173.475 173.475 174.442 -0.967 RESID 136 (K): CA 54.901 54.901 54.453 0.448 RESID 136 (K): CB 34.718 34.718 36.607 -1.889 RESID 136 (K): H 9.296 9.296 8.774 0.522 RESID 137 (L): N 127.284 127.284 123.810 3.474 RESID 137 (L): C 175.423 175.423 176.311 -0.888 RESID 137 (L): CA 53.126 53.126 53.372 -0.246 RESID 137 (L): CB 45.746 45.746 41.850 3.896 RESID 137 (L): H 8.776 8.776 8.581 0.195 RESID 138 (N): N 125.818 125.818 120.487 5.331 RESID 138 (N): C 174.933 174.933 175.315 -0.382 RESID 138 (N): CA 52.117 52.117 52.792 -0.675 RESID 138 (N): CB 37.506 37.506 42.305 -4.799 RESID 138 (N): H 8.811 8.811 8.387 0.424 RESID 139 (Q): N 116.861 116.861 118.907 -2.046 RESID 139 (Q): CA 56.838 56.838 58.372 -1.534 RESID 139 (Q): CB 25.717 25.717 28.756 -3.039 RESID 139 (Q): H 9.220 9.220 8.875 0.345 RESID 140 (Y): N 120.600 120.600 120.271 0.329 RESID 140 (Y): CA 56.757 56.757 57.755 -0.998 RESID 140 (Y): CB 37.570 37.570 37.958 -0.388 RESID 140 (Y): H 8.549 8.549 8.438 0.111 RESID 141 (G): N 105.986 105.986 108.580 -2.594 RESID 141 (G): CA 43.844 43.844 44.617 -0.773 RESID 141 (G): H 7.186 7.186 7.940 -0.754 RESID 142 (L): N 120.038 120.038 116.882 3.156 RESID 142 (L): C 173.340 173.340 176.221 -2.881 RESID 142 (L): CA 52.520 52.520 53.260 -0.740 RESID 142 (L): CB 44.351 44.351 43.348 1.003 RESID 142 (L): H 7.539 7.539 8.274 -0.735 RESID 143 (F): N 124.229 124.229 119.300 4.929 RESID 143 (F): C 173.977 173.977 175.260 -1.283 RESID 143 (F): CA 52.641 52.641 55.172 -2.531 RESID 143 (F): CB 44.668 44.668 40.591 4.077 RESID 143 (F): H 9.084 9.084 8.949 0.135 RESID 144 (K): N 127.858 127.858 123.229 4.629 RESID 144 (K): C 175.092 175.092 176.356 -1.264 RESID 144 (K): CA 58.856 58.856 53.978 4.878 RESID 144 (K): CB 38.584 38.584 34.748 3.837 RESID 144 (K): H 9.281 9.281 8.788 0.493 RESID 145 (N): N 128.188 128.188 126.677 1.511 RESID 145 (N): C 175.779 175.779 174.811 0.968 RESID 145 (N): CA 57.726 57.726 54.459 3.267 RESID 145 (N): CB 34.654 34.654 37.699 -3.045 RESID 145 (N): H 9.205 9.205 8.886 0.319 RESID 146 (Q): N 129.655 129.655 110.984 18.671 RESID 146 (Q): C 175.399 175.399 174.570 0.829 RESID 146 (Q): CA 58.815 58.815 57.599 1.216 RESID 146 (Q): CB 32.626 32.626 27.982 4.644 RESID 146 (Q): H 8.983 8.983 8.750 0.233 RESID 147 (T): N 117.936 117.936 115.762 2.174 RESID 147 (T): C 173.254 173.254 173.465 -0.211 RESID 147 (T): CA 61.721 61.721 62.048 -0.327 RESID 147 (T): CB 70.274 70.274 69.397 0.877 RESID 147 (T): H 8.029 8.029 7.848 0.181 RESID 148 (L): N 130.681 130.681 131.238 -0.557 RESID 148 (L): CA 55.466 55.466 55.413 0.053 RESID 148 (L): CB 41.689 41.689 42.781 -1.092 RESID 148 (L): H 8.635 8.635 8.880 -0.245 RESID 149 (V): N 130.803 130.803 124.293 6.510 RESID 149 (V): CA 59.178 59.178 58.547 0.631 RESID 149 (V): CB 31.675 31.675 33.462 -1.787 RESID 149 (V): H 8.968 8.968 9.356 -0.388 RESID 151 (L): N 124.290 124.290 121.193 3.097 RESID 151 (L): CA 54.013 54.013 56.388 -2.375 RESID 151 (L): CB 44.098 44.098 40.918 3.180 RESID 151 (L): H 7.872 7.872 8.123 -0.251 RESID 153 (I): N 114.943 114.943 113.873 1.070 RESID 153 (I): C 175.877 175.877 175.119 0.758 RESID 153 (I): CA 58.694 58.694 58.695 -0.001 RESID 153 (I): CB 41.689 41.689 40.131 1.558 RESID 153 (I): H 7.125 7.125 7.628 -0.503 RESID 154 (T): N 111.766 111.766 113.032 -1.266 RESID 154 (T): C 174.945 174.945 173.999 0.946 RESID 154 (T): CA 62.124 62.124 62.105 0.019 RESID 154 (T): CB 70.718 70.718 69.034 1.684 RESID 154 (T): H 9.286 9.286 8.466 0.820 RESID 155 (T): N 111.766 111.766 112.159 -0.393 RESID 155 (T): CA 58.936 58.936 60.085 -1.149 RESID 155 (T): CB 72.683 72.683 71.653 1.030 RESID 155 (T): H 7.645 7.645 7.297 0.348 RESID 157 (K): N 119.464 119.464 118.949 0.515 RESID 157 (K): C 178.781 178.781 178.305 0.476 RESID 157 (K): CA 60.026 60.026 59.937 0.089 RESID 157 (K): CB 31.422 31.422 31.605 -0.183 RESID 157 (K): H 8.175 8.175 8.366 -0.191 RESID 158 (E): N 118.340 118.340 117.331 1.009 RESID 158 (E): C 178.867 178.867 178.849 0.018 RESID 158 (E): CA 58.492 58.492 58.658 -0.166 RESID 158 (E): CB 29.330 29.330 28.725 0.605 RESID 158 (E): H 7.519 7.519 8.421 -0.902 RESID 159 (L): N 120.710 120.710 122.118 -1.408 RESID 159 (L): C 176.526 176.526 178.230 -1.704 RESID 159 (L): CA 58.170 58.170 58.209 -0.040 RESID 159 (L): CB 39.915 39.915 41.702 -1.787 RESID 159 (L): H 7.524 7.524 7.791 -0.267 RESID 160 (I): N 118.217 118.217 118.484 -0.267 RESID 160 (I): C 177.213 177.213 177.924 -0.711 RESID 160 (I): CA 65.030 65.030 65.541 -0.511 RESID 160 (I): CB 37.506 37.506 37.274 0.232 RESID 160 (I): H 7.741 7.741 7.923 -0.182 RESID 161 (K): N 118.450 118.450 119.845 -1.395 RESID 161 (K): C 180.999 180.999 179.795 1.204 RESID 161 (K): CA 58.815 58.815 59.377 -0.562 RESID 161 (K): CB 30.978 30.978 32.118 -1.140 RESID 161 (K): H 7.382 7.382 7.894 -0.512 RESID 162 (E): N 121.846 121.846 120.951 0.895 RESID 162 (E): C 178.818 178.818 178.291 0.527 RESID 162 (E): CA 58.049 58.049 58.797 -0.749 RESID 162 (E): CB 27.936 27.936 29.480 -1.544 RESID 162 (E): H 8.210 8.210 7.882 0.328 RESID 163 (L): N 116.751 116.751 112.922 3.829 RESID 163 (L): C 176.784 176.784 177.246 -0.462 RESID 163 (L): CA 55.022 55.022 54.392 0.631 RESID 163 (L): CB 41.309 41.309 41.148 0.161 RESID 163 (L): H 7.796 7.796 7.345 0.451 RESID 164 (G): N 104.849 104.849 107.047 -2.198 RESID 164 (G): C 174.492 174.492 174.060 0.432 RESID 164 (G): CA 44.732 44.732 45.669 -0.937 RESID 164 (G): H 7.589 7.589 7.587 0.002 RESID 165 (F): N 118.902 118.902 119.410 -0.508 RESID 165 (F): CA 55.668 55.668 55.995 -0.327 RESID 165 (F): CB 40.485 40.485 42.861 -2.376 RESID 165 (F): H 7.251 7.251 7.972 -0.721 RESID 166 (T): N 117.093 117.093 115.485 1.608 RESID 166 (T): CA 62.245 62.245 61.401 0.844 RESID 166 (T): CB 69.323 69.323 69.270 0.053 RESID 166 (T): H 8.407 8.407 8.424 -0.017 RESID 168 (R): N 127.431 127.431 122.931 4.500 RESID 168 (R): CA 52.238 52.238 54.738 -2.500 RESID 168 (R): CB 31.992 31.992 33.334 -1.341 RESID 168 (R): H 7.160 7.160 8.748 -1.588 RESID 171 (K): N 113.574 113.574 115.597 -2.023 RESID 171 (K): C 176.416 176.416 178.069 -1.653 RESID 171 (K): CA 57.605 57.605 58.526 -0.921 RESID 171 (K): CB 31.929 31.929 31.766 0.163 RESID 171 (K): H 8.210 8.210 8.303 -0.093 RESID 172 (K): N 117.313 117.313 118.716 -1.403 RESID 172 (K): C 175.717 175.717 176.215 -0.498 RESID 172 (K): CA 54.175 54.175 55.861 -1.686 RESID 172 (K): CB 31.612 31.612 33.537 -1.925 RESID 172 (K): H 7.761 7.761 7.525 0.236 RESID 173 (R): N 122.056 122.056 116.908 5.148 RESID 173 (R): C 172.850 172.850 175.358 -2.508 RESID 173 (R): CA 56.878 56.878 56.707 0.171 RESID 173 (R): CB 28.506 28.506 29.034 -0.528 RESID 173 (R): H 6.885 6.885 7.503 -0.618 N HA C CA CB H RESID 3 (T): 0.354 ----- 0.208 0.005 0.284 0.316 RESID 4 (L): -0.754 ----- -0.097 -0.363 -2.477 -0.201 RESID 5 (I): -1.041 ----- 0.605 -0.928 -0.440 -0.339 RESID 6 (Q): 2.119 ----- 0.217 -0.748 0.409 -0.075 RESID 7 (G): 0.801 ----- -1.437 -0.023 ----- 0.501 RESID 8 (K): -1.688 ----- 0.956 0.752 -0.801 0.864 RESID 9 (K): 1.194 ----- 0.794 -0.179 -1.052 -0.473 RESID 10 (I): 1.113 ----- -0.282 -1.415 -1.905 -0.515 RESID 11 (V): -0.048 ----- -0.384 -0.048 -1.171 -0.543 RESID 12 (N): -0.852 ----- -0.504 -0.098 -0.729 -0.627 RESID 13 (H): 0.491 ----- 0.038 -0.456 0.701 -0.570 RESID 14 (L): -3.325 ----- 0.825 -1.600 -0.432 -0.366 RESID 15 (R): 1.229 ----- -1.786 1.055 -1.333 -0.365 RESID 16 (S): -6.297 ----- 1.021 -2.899 0.152 -0.438 RESID 17 (R): 0.856 ----- 0.518 1.246 1.338 -0.593 RESID 18 (L): -3.423 ----- 2.214 0.283 -3.813 0.849 RESID 19 (A): -0.056 ----- -0.932 -0.797 0.603 -0.307 RESID 20 (F): -4.886 ----- -1.305 0.783 -0.894 -0.383 RESID 21 (E): -1.109 ----- -0.367 0.072 -0.381 -1.485 RESID 22 (Y): -0.583 ----- 0.175 -0.963 -1.134 -0.342 RESID 23 (N): 2.623 ----- 0.288 -0.595 -1.271 -0.187 RESID 24 (G): 1.817 ----- -0.136 -0.013 ----- 0.378 RESID 25 (Q): 0.164 ----- -1.234 -1.172 0.566 -0.229 RESID 26 (L): -0.125 ----- 0.022 -0.418 -1.569 -0.223 RESID 27 (I): 4.382 ----- 0.670 -0.453 -2.183 0.055 RESID 28 (K): -1.473 ----- 1.109 1.997 -1.449 -0.196 RESID 29 (I): 4.160 ----- 1.556 -0.239 -2.628 -0.635 RESID 30 (L): 7.047 ----- 0.771 1.288 -4.770 0.609 RESID 31 (S): 1.849 ----- 1.728 0.366 -1.173 -0.271 RESID 32 (K): -3.114 ----- -0.856 -0.548 -2.185 -0.296 RESID 33 (N): 4.007 ----- -1.786 -1.717 -2.924 0.061 RESID 34 (I): 0.609 ----- 1.410 0.301 -2.741 -0.403 RESID 35 (V): 3.717 ----- 0.849 0.234 -0.841 0.726 RESID 36 (A): 1.195 ----- 1.077 0.861 -1.033 0.265 RESID 37 (V): -5.719 ----- -1.592 0.109 -1.932 -0.203 RESID 38 (G): -0.080 ----- -2.399 -0.063 ----- -0.679 RESID 39 (S): 1.622 ----- -1.150 -0.240 -0.730 0.913 RESID 40 (L): 0.001 ----- 2.097 -0.124 -0.181 0.917 RESID 41 (R): 4.709 ----- -0.481 0.381 -1.546 -0.496 RESID 42 (R): -1.689 ----- -2.869 0.527 -2.058 -0.591 RESID 43 (E): -4.262 ----- 0.476 -0.762 -2.351 -0.567 RESID 44 (E): -3.264 ----- -1.384 -0.932 -1.837 -1.362 RESID 45 (K): 1.188 ----- 2.379 2.314 -2.151 -0.326 RESID 46 (M): -2.402 ----- ----- -1.504 -1.937 -0.028 RESID 47 (L): -0.972 ----- ----- -1.066 -0.844 0.275 RESID 49 (D): 0.035 ----- -1.069 -0.868 -1.167 0.146 RESID 50 (V): 3.343 ----- -0.816 1.985 -0.918 -0.288 RESID 51 (D): 1.442 ----- -0.822 -0.854 -0.627 0.022 RESID 52 (L): 1.697 ----- -0.758 -0.668 -2.920 -0.197 RESID 53 (L): -0.210 ----- ----- 1.736 -2.393 0.290 RESID 54 (I): -5.523 ----- ----- -4.102 -7.356 -0.441 RESID 58 (E): -3.016 ----- ----- -0.903 -1.891 -0.795 RESID 61 (L): -4.024 ----- 0.378 -2.310 -0.308 -0.647 RESID 62 (L): 0.830 ----- -0.910 0.438 -1.199 -0.830 RESID 63 (K): -1.254 ----- -2.018 -1.212 -1.715 0.247 RESID 64 (H): -0.277 ----- ----- 0.789 2.385 -0.025 RESID 65 (V): -1.359 ----- ----- 3.241 -2.293 -0.484 RESID 68 (N): -5.900 ----- 0.980 -1.395 0.690 -1.344 RESID 69 (I): -0.114 ----- -1.158 -1.559 -0.456 -1.208 RESID 70 (R): -1.848 ----- 0.594 -1.176 -2.644 -0.354 RESID 71 (I): -1.187 ----- -0.073 0.156 -2.857 -1.350 RESID 72 (K): 2.910 ----- 1.188 1.204 0.423 -0.140 RESID 73 (G): 2.871 ----- 0.823 0.638 ----- 0.114 RESID 74 (L): 2.587 ----- 2.235 -0.714 -0.870 0.103 RESID 75 (S): 4.382 ----- -0.098 0.231 -1.808 0.809 RESID 76 (F): 1.897 ----- -0.255 -0.843 -0.385 -0.386 RESID 77 (S): -0.085 ----- 1.077 -0.895 -0.658 0.212 RESID 78 (V): 0.769 ----- ----- 1.613 -1.996 0.550 RESID 79 (K): 0.205 ----- ----- 2.125 -0.547 0.288 RESID 82 (G): 5.149 ----- -2.808 -2.776 ----- -0.377 RESID 83 (E): -3.408 ----- 0.689 1.580 0.201 -0.191 RESID 84 (R): -6.301 ----- 1.000 -1.380 2.199 0.427 RESID 85 (K): -2.007 ----- 0.185 -0.981 0.194 -0.740 RESID 86 (C): 0.879 ----- -1.403 -2.613 0.134 -0.415 RESID 87 (V): 0.026 ----- -0.316 -0.993 0.954 -0.186 RESID 88 (L): 4.609 ----- 0.509 -0.351 -1.548 0.713 RESID 89 (F): 1.997 ----- 0.818 -0.573 -3.065 0.245 RESID 90 (I): 1.231 ----- -1.192 -1.182 1.249 0.141 RESID 91 (E): -0.484 ----- 0.374 -0.293 -2.755 -0.809 RESID 92 (W): 2.679 ----- -1.119 0.887 1.190 0.388 RESID 93 (E): 1.068 ----- -0.684 -0.510 -2.386 -0.411 RESID 94 (K): -3.236 ----- -1.003 -0.135 -2.500 -0.067 RESID 95 (K): 1.515 ----- -0.474 -2.147 0.064 0.125 RESID 96 (T): 1.812 ----- 0.651 -0.485 -2.172 -0.635 RESID 97 (Y): -0.402 ----- 0.136 -0.929 -1.870 -0.278 RESID 98 (Q): -3.109 ----- -0.141 -0.128 -1.067 -0.026 RESID 99 (L): 0.406 ----- -0.170 -0.589 -0.864 0.236 RESID 100 (D): -2.576 ----- -1.454 -1.960 -3.514 0.468 RESID 101 (L): -6.696 ----- -0.033 -1.844 -1.588 -0.775 RESID 102 (F): -5.851 ----- 1.158 -1.062 -0.330 -0.986 RESID 103 (T): -8.216 ----- 1.564 -2.578 1.516 -0.494 RESID 104 (A): -5.566 ----- 0.675 -0.036 0.106 -0.617 RESID 105 (L): 1.649 ----- 0.451 -1.118 -1.697 -0.177 RESID 106 (A): 0.029 ----- 1.924 1.312 -1.552 -0.281 RESID 107 (E): 1.356 ----- 1.079 0.634 -1.632 1.115 RESID 108 (E): -1.759 ----- ----- -1.044 -0.184 -0.147 RESID 109 (K): -1.267 ----- ----- 1.236 -0.555 0.017 RESID 111 (Y): -3.984 ----- 1.628 -1.246 -1.688 -2.029 RESID 112 (A): 2.579 ----- -0.511 -0.651 -0.155 0.491 RESID 113 (I): -0.284 ----- 0.763 2.329 -0.614 0.981 RESID 114 (F): 0.850 ----- 0.218 1.562 0.684 -0.900 RESID 115 (H): -0.055 ----- 0.779 -0.066 1.567 -0.252 RESID 116 (F): -5.087 ----- 1.960 -0.611 -1.837 0.531 RESID 117 (T): 6.817 ----- -2.279 2.324 -31.947 -0.575 RESID 118 (G): -1.550 ----- ----- 1.874 ----- -0.808 RESID 121 (S): -4.808 ----- 0.101 -0.425 ----- -0.041 RESID 122 (Y): 2.756 ----- -0.931 -1.325 0.782 -1.856 RESID 123 (L): -2.136 ----- 0.862 0.159 -1.029 0.101 RESID 124 (I): -1.793 ----- 0.702 -0.138 -0.150 0.013 RESID 125 (R): 1.988 ----- 0.749 1.193 -0.393 -1.103 RESID 126 (I): 1.709 ----- 1.064 -2.917 -1.711 -0.533 RESID 127 (R): -1.234 ----- 1.149 0.345 -0.801 0.610 RESID 128 (A): 2.408 ----- 0.934 0.188 -1.096 -0.120 RESID 129 (A): -0.025 ----- 1.665 -0.268 -1.205 -0.559 RESID 130 (L): 0.772 ----- 0.888 -0.074 -1.291 -0.347 RESID 131 (K): 1.868 ----- 0.771 -0.689 -0.887 0.335 RESID 132 (K): 0.297 ----- -0.334 -0.105 -1.084 -0.362 RESID 133 (K): -0.213 ----- -1.556 -1.239 -0.595 -0.322 RESID 134 (N): -1.861 ----- 0.551 0.318 -1.583 0.005 RESID 135 (Y): -3.560 ----- 1.386 -1.412 1.333 -0.684 RESID 136 (K): -2.142 ----- -0.967 0.448 -1.889 0.522 RESID 137 (L): 3.474 ----- -0.888 -0.246 3.896 0.195 RESID 138 (N): 5.331 ----- -0.382 -0.675 -4.799 0.424 RESID 139 (Q): -2.046 ----- ----- -1.534 -3.039 0.345 RESID 140 (Y): 0.329 ----- ----- -0.998 -0.388 0.111 RESID 141 (G): -2.594 ----- ----- -0.773 ----- -0.754 RESID 142 (L): 3.156 ----- -2.881 -0.740 1.003 -0.735 RESID 143 (F): 4.929 ----- -1.283 -2.531 4.077 0.135 RESID 144 (K): 4.629 ----- -1.264 4.878 3.837 0.493 RESID 145 (N): 1.511 ----- 0.968 3.267 -3.045 0.319 RESID 146 (Q): 18.671 ----- 0.829 1.216 4.644 0.233 RESID 147 (T): 2.174 ----- -0.211 -0.327 0.877 0.181 RESID 148 (L): -0.557 ----- ----- 0.053 -1.092 -0.245 RESID 149 (V): 6.510 ----- ----- 0.631 -1.787 -0.388 RESID 151 (L): 3.097 ----- ----- -2.375 3.180 -0.251 RESID 153 (I): 1.070 ----- 0.758 -0.001 1.558 -0.503 RESID 154 (T): -1.266 ----- 0.946 0.019 1.684 0.820 RESID 155 (T): -0.393 ----- ----- -1.149 1.030 0.348 RESID 157 (K): 0.515 ----- 0.476 0.089 -0.183 -0.191 RESID 158 (E): 1.009 ----- 0.018 -0.166 0.605 -0.902 RESID 159 (L): -1.408 ----- -1.704 -0.040 -1.787 -0.267 RESID 160 (I): -0.267 ----- -0.711 -0.511 0.232 -0.182 RESID 161 (K): -1.395 ----- 1.204 -0.562 -1.140 -0.512 RESID 162 (E): 0.895 ----- 0.527 -0.749 -1.544 0.328 RESID 163 (L): 3.829 ----- -0.462 0.631 0.161 0.451 RESID 164 (G): -2.198 ----- 0.432 -0.937 ----- 0.002 RESID 165 (F): -0.508 ----- ----- -0.327 -2.376 -0.721 RESID 166 (T): 1.608 ----- ----- 0.844 0.053 -0.017 RESID 168 (R): 4.500 ----- ----- -2.500 -1.341 -1.588 RESID 171 (K): -2.023 ----- -1.653 -0.921 0.163 -0.093 RESID 172 (K): -1.403 ----- -0.498 -1.686 -1.925 0.236 RESID 173 (R): 5.148 ----- -2.508 0.171 -0.528 -0.618 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 153 Average Difference: -0.155 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 131 Average Difference: -0.011 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 153 Average Difference: 0.257 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 3.254 ppm Count: 144 Average Difference: 1.051 +/- 3.091 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 153 Average Difference: 0.180 +/- 0.560 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 123.481 -0.669 RESID 2 (L): C 175.742 175.742 175.830 -0.088 RESID 2 (L): CA 54.134 54.134 53.953 0.181 RESID 2 (L): CB 42.842 42.842 45.418 -2.576 RESID 2 (L): H 8.756 8.756 8.348 0.408 RESID 3 (T): N 113.000 113.000 111.506 1.494 RESID 3 (T): C 175.938 175.938 175.798 0.140 RESID 3 (T): CA 60.550 60.550 60.193 0.357 RESID 3 (T): CB 70.781 70.781 70.471 0.311 RESID 3 (T): H 8.428 8.428 8.092 0.336 RESID 4 (L): N 122.531 122.531 122.678 -0.147 RESID 4 (L): C 178.463 178.463 178.382 0.081 RESID 4 (L): CA 58.129 58.129 58.617 -0.488 RESID 4 (L): CB 39.534 39.534 42.050 -2.516 RESID 4 (L): H 7.731 7.731 8.124 -0.393 RESID 5 (I): N 115.505 115.505 115.964 -0.459 RESID 5 (I): C 178.573 178.573 177.673 0.900 RESID 5 (I): CA 63.738 63.738 64.660 -0.922 RESID 5 (I): CB 36.872 36.872 37.304 -0.432 RESID 5 (I): H 7.645 7.645 8.113 -0.468 RESID 6 (Q): N 121.626 121.626 119.411 2.215 RESID 6 (Q): C 179.014 179.014 178.789 0.225 RESID 6 (Q): CA 58.331 58.331 58.922 -0.591 RESID 6 (Q): CB 28.189 28.189 27.717 0.472 RESID 6 (Q): H 7.645 7.645 7.712 -0.067 RESID 7 (G): N 107.684 107.684 106.829 0.855 RESID 7 (G): C 174.749 174.749 176.371 -1.622 RESID 7 (G): CA 46.790 46.790 46.815 -0.025 RESID 7 (G): H 8.660 8.660 8.112 0.548 RESID 8 (K): N 120.942 120.942 122.504 -1.562 RESID 8 (K): C 179.455 179.455 178.732 0.723 RESID 8 (K): CA 59.905 59.905 59.336 0.569 RESID 8 (K): CB 31.422 31.422 32.224 -0.802 RESID 8 (K): H 8.518 8.518 7.619 0.899 RESID 9 (K): N 120.710 120.710 119.936 0.774 RESID 9 (K): C 179.823 179.823 179.208 0.615 RESID 9 (K): CA 59.622 59.622 59.288 0.334 RESID 9 (K): CB 31.295 31.295 32.375 -1.080 RESID 9 (K): H 7.731 7.731 8.089 -0.358 RESID 10 (I): N 121.345 121.345 120.435 0.910 RESID 10 (I): C 177.789 177.789 178.259 -0.470 RESID 10 (I): CA 64.465 64.465 65.853 -1.389 RESID 10 (I): CB 36.365 36.365 38.173 -1.808 RESID 10 (I): H 7.711 7.711 8.238 -0.527 RESID 11 (V): N 120.258 120.258 119.764 0.494 RESID 11 (V): C 177.372 177.372 177.538 -0.166 RESID 11 (V): CA 67.451 67.451 67.357 0.094 RESID 11 (V): CB 30.534 30.534 31.513 -0.979 RESID 11 (V): H 7.918 7.918 8.327 -0.409 RESID 12 (N): N 116.971 116.971 117.993 -1.022 RESID 12 (N): C 177.445 177.445 177.994 -0.549 RESID 12 (N): CA 56.112 56.112 56.767 -0.656 RESID 12 (N): CB 37.633 37.633 38.529 -0.896 RESID 12 (N): H 7.993 7.993 8.555 -0.562 RESID 13 (H): N 120.258 120.258 120.882 -0.624 RESID 13 (H): C 177.862 177.862 177.906 -0.044 RESID 13 (H): CA 59.098 59.098 58.272 0.826 RESID 13 (H): CB 31.232 31.232 30.636 0.596 RESID 13 (H): H 7.741 7.741 8.333 -0.592 RESID 14 (L): N 116.641 116.641 119.658 -3.017 RESID 14 (L): C 179.186 179.186 178.356 0.830 RESID 14 (L): CA 56.757 56.757 58.249 -1.492 RESID 14 (L): CB 41.119 41.119 41.659 -0.540 RESID 14 (L): H 8.221 8.221 8.458 -0.237 RESID 15 (R): N 115.957 115.957 114.903 1.054 RESID 15 (R): C 176.330 176.330 178.247 -1.917 RESID 15 (R): CA 59.703 59.703 58.472 1.231 RESID 15 (R): CB 29.077 29.077 30.406 -1.329 RESID 15 (R): H 7.968 7.968 8.462 -0.494 RESID 16 (S): N 109.395 109.395 115.383 -5.988 RESID 16 (S): C 176.024 176.024 175.137 0.887 RESID 16 (S): CA 57.282 57.282 60.309 -3.027 RESID 16 (S): CB 63.683 63.683 64.082 -0.399 RESID 16 (S): H 6.963 6.963 7.671 -0.708 RESID 17 (R): N 122.775 122.775 121.690 1.085 RESID 17 (R): C 174.590 174.590 173.891 0.699 RESID 17 (R): CA 56.273 56.273 55.011 1.262 RESID 17 (R): CB 31.802 31.802 30.528 1.274 RESID 17 (R): H 7.781 7.781 8.284 -0.503 RESID 18 (L): N 122.421 122.421 125.894 -3.473 RESID 18 (L): C 176.281 176.281 174.021 2.260 RESID 18 (L): CA 54.780 54.780 54.465 0.315 RESID 18 (L): CB 43.211 43.211 46.909 -3.698 RESID 18 (L): H 8.650 8.650 7.722 0.928 RESID 19 (A): N 126.441 126.441 126.906 -0.465 RESID 19 (A): C 173.904 173.904 174.899 -0.995 RESID 19 (A): CA 50.866 50.866 51.481 -0.615 RESID 19 (A): CB 22.865 22.865 22.304 0.561 RESID 19 (A): H 8.609 8.609 8.954 -0.345 RESID 20 (F): N 114.600 114.600 119.229 -4.629 RESID 20 (F): C 172.592 172.592 173.931 -1.339 RESID 20 (F): CA 55.789 55.789 54.936 0.853 RESID 20 (F): CB 41.689 41.689 42.633 -0.944 RESID 20 (F): H 8.801 8.801 9.114 -0.313 RESID 21 (E): N 122.873 122.873 123.269 -0.396 RESID 21 (E): C 174.872 174.872 175.240 -0.368 RESID 21 (E): CA 55.062 55.062 55.040 0.022 RESID 21 (E): CB 30.725 30.725 31.012 -0.287 RESID 21 (E): H 7.847 7.847 9.254 -1.407 RESID 22 (Y): N 126.270 126.270 126.207 0.063 RESID 22 (Y): C 174.872 174.872 174.795 0.077 RESID 22 (Y): CA 55.748 55.748 56.553 -0.805 RESID 22 (Y): CB 40.105 40.105 40.934 -0.829 RESID 22 (Y): H 8.806 8.806 9.183 -0.377 RESID 23 (N): N 128.420 128.420 126.558 1.862 RESID 23 (N): C 175.435 175.435 175.112 0.323 RESID 23 (N): CA 53.005 53.005 53.769 -0.764 RESID 23 (N): CB 36.365 36.365 37.704 -1.339 RESID 23 (N): H 8.943 8.943 9.276 -0.333 RESID 24 (G): N 104.067 104.067 103.532 0.535 RESID 24 (G): C 173.707 173.707 173.766 -0.059 RESID 24 (G): CA 44.934 44.934 44.945 -0.011 RESID 24 (G): H 8.534 8.534 8.274 0.260 RESID 25 (Q): N 120.038 120.038 119.819 0.219 RESID 25 (Q): C 173.744 173.744 174.794 -1.050 RESID 25 (Q): CA 53.327 53.327 54.411 -1.084 RESID 25 (Q): CB 30.661 30.661 30.414 0.247 RESID 25 (Q): H 7.595 7.595 7.821 -0.226 RESID 26 (L): N 124.681 124.681 124.717 -0.036 RESID 26 (L): C 175.987 175.987 176.350 -0.363 RESID 26 (L): CA 54.013 54.013 54.546 -0.533 RESID 26 (L): CB 40.865 40.865 42.682 -1.817 RESID 26 (L): H 8.382 8.382 8.577 -0.195 RESID 27 (I): N 130.779 130.779 127.187 3.592 RESID 27 (I): C 175.215 175.215 174.301 0.914 RESID 27 (I): CA 59.259 59.259 59.593 -0.334 RESID 27 (I): CB 35.732 35.732 38.420 -2.688 RESID 27 (I): H 8.882 8.882 8.977 -0.095 RESID 28 (K): N 126.160 126.160 127.559 -1.399 RESID 28 (K): C 176.771 176.771 175.739 1.032 RESID 28 (K): CA 56.838 56.838 54.903 1.935 RESID 28 (K): CB 31.739 31.739 33.053 -1.314 RESID 28 (K): H 8.165 8.165 8.381 -0.216 RESID 29 (I): N 126.380 126.380 122.323 4.057 RESID 29 (I): C 175.877 175.877 174.368 1.509 RESID 29 (I): CA 60.308 60.308 60.512 -0.204 RESID 29 (I): CB 37.063 37.063 39.541 -2.478 RESID 29 (I): H 8.019 8.019 8.731 -0.712 RESID 30 (L): N 129.215 129.215 122.247 6.968 RESID 30 (L): C 178.867 178.867 178.162 0.705 RESID 30 (L): CA 54.619 54.619 53.334 1.285 RESID 30 (L): CB 40.865 40.865 45.595 -4.730 RESID 30 (L): H 8.917 8.917 8.366 0.551 RESID 31 (S): N 117.997 117.997 116.524 1.473 RESID 31 (S): C 177.396 177.396 176.020 1.376 RESID 31 (S): CA 61.236 61.236 60.606 0.630 RESID 31 (S): CB 62.035 62.035 63.052 -1.017 RESID 31 (S): H 8.594 8.594 8.933 -0.339 RESID 32 (K): N 116.189 116.189 121.326 -5.137 RESID 32 (K): C 176.244 176.244 177.277 -1.033 RESID 32 (K): CA 57.403 57.403 58.430 -1.027 RESID 32 (K): CB 30.281 30.281 32.359 -2.078 RESID 32 (K): H 8.029 8.029 8.344 -0.315 RESID 33 (N): N 119.061 119.061 115.355 3.706 RESID 33 (N): C 172.384 172.384 174.340 -1.956 RESID 33 (N): CA 52.157 52.157 53.889 -1.732 RESID 33 (N): CB 38.267 38.267 41.104 -2.837 RESID 33 (N): H 7.902 7.902 7.792 0.110 RESID 34 (I): N 120.038 120.038 119.705 0.333 RESID 34 (I): C 175.607 175.607 174.143 1.464 RESID 34 (I): CA 60.550 60.550 60.263 0.287 RESID 34 (I): CB 38.964 38.964 41.816 -2.852 RESID 34 (I): H 7.443 7.443 7.983 -0.540 RESID 35 (V): N 129.435 129.435 127.130 2.305 RESID 35 (V): C 175.386 175.386 174.517 0.869 RESID 35 (V): CA 60.026 60.026 59.896 0.130 RESID 35 (V): CB 34.781 34.781 35.504 -0.723 RESID 35 (V): H 9.533 9.533 8.874 0.659 RESID 36 (A): N 130.571 130.571 130.410 0.161 RESID 36 (A): C 177.347 177.347 176.226 1.121 RESID 36 (A): CA 52.399 52.399 52.112 0.287 RESID 36 (A): CB 17.858 17.858 18.634 -0.776 RESID 36 (A): H 8.665 8.665 8.502 0.163 RESID 37 (V): N 115.395 115.395 119.460 -4.065 RESID 37 (V): C 174.455 174.455 176.033 -1.578 RESID 37 (V): CA 59.380 59.380 59.242 0.138 RESID 37 (V): CB 32.943 32.943 33.885 -0.942 RESID 37 (V): H 8.079 8.079 8.302 -0.223 RESID 38 (G): N 107.672 107.672 107.881 -0.209 RESID 38 (G): C 173.364 173.364 175.778 -2.414 RESID 38 (G): CA 46.185 46.185 46.524 -0.339 RESID 38 (G): H 7.579 7.579 8.058 -0.479 RESID 39 (S): N 121.052 121.052 119.572 1.480 RESID 39 (S): C 175.570 175.570 176.433 -0.863 RESID 39 (S): CA 61.801 61.801 61.966 -0.165 RESID 39 (S): CB 62.478 62.478 63.208 -0.730 RESID 39 (S): H 8.953 8.953 8.219 0.734 RESID 40 (L): N 121.553 121.553 121.429 0.124 RESID 40 (L): C 180.203 180.203 177.832 2.371 RESID 40 (L): CA 58.129 58.129 58.061 0.068 RESID 40 (L): CB 41.753 41.753 42.031 -0.278 RESID 40 (L): H 8.195 8.195 7.261 0.934 RESID 41 (R): N 121.956 121.956 116.615 5.341 RESID 41 (R): C 177.323 177.323 178.019 -0.696 RESID 41 (R): CA 58.331 58.331 57.710 0.621 RESID 41 (R): CB 28.443 28.443 30.092 -1.649 RESID 41 (R): H 6.873 6.873 7.364 -0.491 RESID 42 (R): N 114.600 114.600 116.602 -2.002 RESID 42 (R): C 172.911 172.911 175.943 -3.032 RESID 42 (R): CA 57.242 57.242 57.059 0.183 RESID 42 (R): CB 29.140 29.140 31.029 -1.889 RESID 42 (R): H 7.438 7.438 8.182 -0.744 RESID 43 (E): N 113.354 113.354 114.614 -1.260 RESID 43 (E): C 175.999 175.999 175.379 0.620 RESID 43 (E): CA 56.556 56.556 57.156 -0.600 RESID 43 (E): CB 25.337 25.337 26.929 -1.592 RESID 43 (E): H 7.564 7.564 7.905 -0.341 RESID 44 (E): N 119.696 119.696 120.508 -0.812 RESID 44 (E): C 175.423 175.423 176.059 -0.636 RESID 44 (E): CA 56.838 56.838 54.005 2.833 RESID 44 (E): CB 28.696 28.696 28.491 0.204 RESID 44 (E): H 7.261 7.261 7.630 -0.369 RESID 45 (K): N 117.435 117.435 121.665 -4.230 RESID 45 (K): C 177.715 177.715 176.173 1.542 RESID 45 (K): CA 59.219 59.219 59.010 0.209 RESID 45 (K): CB 32.119 32.119 32.645 -0.526 RESID 45 (K): H 7.938 7.938 7.618 0.320 RESID 46 (M): N 115.847 115.847 117.051 -1.204 RESID 46 (M): CA 52.520 52.520 53.882 -1.362 RESID 46 (M): CB 33.450 33.450 31.322 2.128 RESID 46 (M): H 7.595 7.595 7.721 -0.126 RESID 47 (L): N 121.627 121.627 125.675 -4.048 RESID 47 (L): CA 53.126 53.126 55.084 -1.958 RESID 47 (L): CB 43.070 43.070 42.869 0.201 RESID 47 (L): H 9.220 9.220 8.837 0.383 RESID 49 (D): N 117.093 117.093 115.887 1.206 RESID 49 (D): C 173.340 173.340 174.194 -0.854 RESID 49 (D): CA 51.794 51.794 52.925 -1.131 RESID 49 (D): CB 43.006 43.006 44.196 -1.190 RESID 49 (D): H 7.761 7.761 7.582 0.179 RESID 50 (V): N 119.012 119.012 114.609 4.403 RESID 50 (V): C 173.070 173.070 174.183 -1.113 RESID 50 (V): CA 61.842 61.842 60.581 1.260 RESID 50 (V): CB 32.563 32.563 33.748 -1.185 RESID 50 (V): H 8.089 8.089 8.198 -0.109 RESID 51 (D): N 127.064 127.064 125.589 1.475 RESID 51 (D): C 174.565 174.565 175.282 -0.717 RESID 51 (D): CA 52.157 52.157 53.146 -0.989 RESID 51 (D): CB 42.640 42.640 43.514 -0.875 RESID 51 (D): H 8.069 8.069 8.144 -0.075 RESID 52 (L): N 121.627 121.627 119.990 1.637 RESID 52 (L): C 174.063 174.063 174.607 -0.544 RESID 52 (L): CA 52.682 52.682 53.443 -0.761 RESID 52 (L): CB 44.351 44.351 47.303 -2.952 RESID 52 (L): H 8.852 8.852 8.893 -0.041 RESID 53 (L): N 123.093 123.093 123.426 -0.333 RESID 53 (L): CA 55.991 55.991 54.101 1.890 RESID 53 (L): CB 42.133 42.133 44.633 -2.500 RESID 53 (L): H 9.362 9.362 8.964 0.398 RESID 54 (I): N 123.777 123.777 129.286 -5.509 RESID 54 (I): CA 55.062 55.062 59.076 -4.014 RESID 54 (I): CB 33.070 33.070 40.408 -7.338 RESID 54 (I): H 8.907 8.907 9.230 -0.323 RESID 58 (E): N 114.710 114.710 117.273 -2.563 RESID 58 (E): CA 54.377 54.377 54.685 -0.308 RESID 58 (E): CB 31.422 31.422 32.764 -1.342 RESID 58 (E): H 6.716 6.716 7.428 -0.712 RESID 61 (L): N 115.957 115.957 120.336 -4.379 RESID 61 (L): C 178.512 178.512 178.315 0.197 RESID 61 (L): CA 54.780 54.780 57.121 -2.341 RESID 61 (L): CB 41.119 41.119 41.549 -0.430 RESID 61 (L): H 7.307 7.307 7.894 -0.587 RESID 62 (L): N 120.038 120.038 119.580 0.458 RESID 62 (L): C 177.874 177.874 178.779 -0.905 RESID 62 (L): CA 58.936 58.936 58.568 0.368 RESID 62 (L): CB 40.739 40.739 41.945 -1.206 RESID 62 (L): H 7.327 7.327 8.193 -0.866 RESID 63 (K): N 114.600 114.600 116.068 -1.468 RESID 63 (K): C 175.460 175.460 177.776 -2.316 RESID 63 (K): CA 57.564 57.564 59.016 -1.452 RESID 63 (K): CB 30.725 30.725 32.650 -1.925 RESID 63 (K): H 7.973 7.973 7.783 0.190 RESID 64 (H): N 115.273 115.273 115.865 -0.592 RESID 64 (H): CA 56.112 56.112 55.542 0.570 RESID 64 (H): CB 32.436 32.436 30.338 2.098 RESID 64 (H): H 7.544 7.544 7.643 -0.099 RESID 65 (V): N 118.682 118.682 118.863 -0.181 RESID 65 (V): CA 66.038 66.038 62.800 3.238 RESID 65 (V): CB 30.027 30.027 32.532 -2.505 RESID 65 (V): H 6.787 6.787 7.140 -0.353 RESID 68 (N): N 112.108 112.108 117.756 -5.648 RESID 68 (N): C 174.884 174.884 173.916 0.968 RESID 68 (N): CA 51.027 51.027 52.406 -1.379 RESID 68 (N): CB 40.232 40.232 39.550 0.682 RESID 68 (N): H 7.009 7.009 8.315 -1.306 RESID 69 (I): N 123.325 123.325 123.605 -0.280 RESID 69 (I): C 174.394 174.394 175.394 -1.000 RESID 69 (I): CA 60.107 60.107 61.633 -1.526 RESID 69 (I): CB 38.267 38.267 38.402 -0.135 RESID 69 (I): H 7.150 7.150 8.237 -1.087 RESID 70 (R): N 126.722 126.722 127.790 -1.068 RESID 70 (R): C 174.590 174.590 174.552 0.038 RESID 70 (R): CA 53.247 53.247 54.551 -1.304 RESID 70 (R): CB 32.372 32.372 34.899 -2.527 RESID 70 (R): H 8.902 8.902 9.259 -0.357 RESID 71 (I): N 119.978 119.978 119.872 0.106 RESID 71 (I): C 175.583 175.583 175.852 -0.269 RESID 71 (I): CA 59.824 59.824 59.678 0.145 RESID 71 (I): CB 37.760 37.760 40.199 -2.439 RESID 71 (I): H 7.491 7.491 8.787 -1.296 RESID 72 (K): N 128.530 128.530 124.494 4.036 RESID 72 (K): C 177.703 177.703 176.067 1.636 RESID 72 (K): CA 57.201 57.201 54.932 2.269 RESID 72 (K): CB 31.485 31.485 31.116 0.369 RESID 72 (K): H 8.523 8.523 8.576 -0.053 RESID 73 (G): N 113.806 113.806 109.973 3.833 RESID 73 (G): C 173.781 173.781 172.901 0.880 RESID 73 (G): CA 45.822 45.822 45.184 0.638 RESID 73 (G): H 8.791 8.791 8.296 0.495 RESID 74 (L): N 120.490 120.490 118.164 2.326 RESID 74 (L): C 175.840 175.840 173.523 2.317 RESID 74 (L): CA 53.691 53.691 54.580 -0.889 RESID 74 (L): CB 44.161 44.161 45.221 -1.060 RESID 74 (L): H 7.393 7.393 7.282 0.111 RESID 75 (S): N 120.038 120.038 115.771 4.267 RESID 75 (S): C 173.205 173.205 173.289 -0.084 RESID 75 (S): CA 57.887 57.887 57.794 0.093 RESID 75 (S): CB 63.049 63.049 65.053 -2.004 RESID 75 (S): H 8.917 8.917 8.114 0.803 RESID 76 (F): N 119.586 119.586 118.457 1.129 RESID 76 (F): C 173.536 173.536 173.448 0.088 RESID 76 (F): CA 55.426 55.426 55.885 -0.459 RESID 76 (F): CB 42.006 42.006 41.881 0.125 RESID 76 (F): H 8.003 8.003 8.324 -0.321 RESID 77 (S): N 114.943 114.943 116.094 -1.151 RESID 77 (S): C 173.438 173.438 172.076 1.362 RESID 77 (S): CA 56.152 56.152 57.005 -0.853 RESID 77 (S): CB 65.204 65.204 66.095 -0.891 RESID 77 (S): H 8.907 8.907 8.882 0.025 RESID 78 (V): N 124.791 124.791 124.656 0.135 RESID 78 (V): CA 62.044 62.044 60.210 1.834 RESID 78 (V): CB 32.182 32.182 34.743 -2.561 RESID 78 (V): H 8.892 8.892 8.214 0.678 RESID 79 (K): N 129.667 129.667 129.514 0.153 RESID 79 (K): CA 56.192 56.192 54.176 2.016 RESID 79 (K): CB 32.372 32.372 33.794 -1.421 RESID 79 (K): H 9.049 9.049 8.578 0.471 RESID 82 (G): N 117.263 117.263 115.541 1.722 RESID 82 (G): C 171.710 171.710 174.213 -2.503 RESID 82 (G): CA 43.925 43.925 46.744 -2.819 RESID 82 (G): H 8.044 8.044 8.439 -0.395 RESID 83 (E): N 117.203 117.203 120.182 -2.979 RESID 83 (E): C 178.695 178.695 177.753 0.942 RESID 83 (E): CA 58.977 58.977 56.933 2.044 RESID 83 (E): CB 29.837 29.837 30.113 -0.276 RESID 83 (E): H 8.296 8.296 8.412 -0.116 RESID 84 (R): N 113.818 113.818 119.225 -5.407 RESID 84 (R): C 175.877 175.877 175.072 0.805 RESID 84 (R): CA 53.731 53.731 55.357 -1.626 RESID 84 (R): CB 31.295 31.295 29.591 1.704 RESID 84 (R): H 8.342 8.342 8.046 0.296 RESID 85 (K): N 119.354 119.354 121.401 -2.047 RESID 85 (K): C 174.516 174.516 174.317 0.199 RESID 85 (K): CA 54.740 54.740 55.581 -0.841 RESID 85 (K): CB 34.844 34.844 34.312 0.532 RESID 85 (K): H 6.822 6.822 7.603 -0.781 RESID 86 (C): N 125.928 125.928 124.540 1.388 RESID 86 (C): C 171.600 171.600 173.055 -1.455 RESID 86 (C): CA 55.627 55.627 57.850 -2.223 RESID 86 (C): CB 30.344 30.344 30.833 -0.489 RESID 86 (C): H 9.084 9.084 9.340 -0.256 RESID 87 (V): N 126.612 126.612 125.606 1.006 RESID 87 (V): C 174.431 174.431 174.607 -0.176 RESID 87 (V): CA 61.317 61.317 61.658 -0.341 RESID 87 (V): CB 33.196 33.196 31.880 1.316 RESID 87 (V): H 8.705 8.705 8.886 -0.181 RESID 88 (L): N 127.748 127.748 124.185 3.563 RESID 88 (L): C 175.227 175.227 174.503 0.724 RESID 88 (L): CA 52.520 52.520 52.773 -0.253 RESID 88 (L): CB 44.605 44.605 45.866 -1.261 RESID 88 (L): H 9.417 9.417 8.568 0.849 RESID 89 (F): N 120.981 120.981 118.577 2.404 RESID 89 (F): C 176.906 176.906 175.910 0.996 RESID 89 (F): CA 55.587 55.587 55.301 0.286 RESID 89 (F): CB 38.901 38.901 41.272 -2.371 RESID 89 (F): H 8.937 8.937 8.397 0.540 RESID 90 (I): N 119.928 119.928 117.954 1.974 RESID 90 (I): C 173.781 173.781 175.069 -1.288 RESID 90 (I): CA 58.654 58.654 59.403 -0.749 RESID 90 (I): CB 40.612 40.612 39.358 1.254 RESID 90 (I): H 9.230 9.230 9.021 0.209 RESID 91 (E): N 124.339 124.339 124.852 -0.513 RESID 91 (E): C 175.607 175.607 175.469 0.138 RESID 91 (E): CA 54.619 54.619 54.626 -0.007 RESID 91 (E): CB 29.837 29.837 32.829 -2.992 RESID 91 (E): H 8.175 8.175 9.025 -0.850 RESID 92 (W): N 127.516 127.516 124.874 2.642 RESID 92 (W): C 175.203 175.203 176.424 -1.221 RESID 92 (W): CA 56.233 56.233 54.965 1.268 RESID 92 (W): CB 30.661 30.661 29.557 1.104 RESID 92 (W): H 9.306 9.306 8.526 0.780 RESID 93 (E): N 127.834 127.834 125.156 2.678 RESID 93 (E): C 175.668 175.668 176.280 -0.612 RESID 93 (E): CA 56.878 56.878 57.465 -0.587 RESID 93 (E): CB 26.034 26.034 29.089 -3.055 RESID 93 (E): H 8.796 8.796 9.096 -0.300 RESID 94 (K): N 108.931 108.931 111.630 -2.699 RESID 94 (K): C 175.423 175.423 176.555 -1.132 RESID 94 (K): CA 57.443 57.443 57.786 -0.343 RESID 94 (K): CB 28.633 28.633 31.478 -2.845 RESID 94 (K): H 8.498 8.498 8.565 -0.067 RESID 95 (K): N 121.737 121.737 120.934 0.803 RESID 95 (K): C 174.443 174.443 175.572 -1.129 RESID 95 (K): CA 54.417 54.417 56.812 -2.395 RESID 95 (K): CB 34.464 34.464 33.732 0.732 RESID 95 (K): H 7.761 7.761 7.777 -0.016 RESID 96 (T): N 116.067 116.067 116.183 -0.116 RESID 96 (T): C 174.296 174.296 173.756 0.540 RESID 96 (T): CA 61.115 61.115 61.328 -0.213 RESID 96 (T): CB 69.450 69.450 71.243 -1.793 RESID 96 (T): H 7.761 7.761 8.352 -0.591 RESID 97 (Y): N 124.229 124.229 125.625 -1.396 RESID 97 (Y): C 173.536 173.536 173.756 -0.220 RESID 97 (Y): CA 55.950 55.950 56.491 -0.541 RESID 97 (Y): CB 41.182 41.182 42.507 -1.325 RESID 97 (Y): H 9.018 9.018 9.288 -0.270 RESID 98 (Q): N 123.435 123.435 123.520 -0.085 RESID 98 (Q): C 173.266 173.266 173.738 -0.472 RESID 98 (Q): CA 55.143 55.143 55.092 0.051 RESID 98 (Q): CB 29.013 29.013 29.582 -0.569 RESID 98 (Q): H 8.781 8.781 8.775 0.006 RESID 99 (L): N 130.119 130.119 127.712 2.407 RESID 99 (L): C 173.867 173.867 174.375 -0.508 RESID 99 (L): CA 52.520 52.520 53.432 -0.912 RESID 99 (L): CB 44.605 44.605 45.311 -0.706 RESID 99 (L): H 9.104 9.104 9.063 0.041 RESID 100 (D): N 125.182 125.182 127.809 -2.627 RESID 100 (D): C 172.837 172.837 174.486 -1.649 RESID 100 (D): CA 51.754 51.754 54.893 -3.139 RESID 100 (D): CB 39.344 39.344 42.745 -3.401 RESID 100 (D): H 9.089 9.089 8.578 0.511 RESID 101 (L): N 121.174 121.174 127.577 -6.403 RESID 101 (L): C 174.529 174.529 174.710 -0.181 RESID 101 (L): CA 51.915 51.915 53.879 -1.964 RESID 101 (L): CB 43.908 43.908 45.786 -1.878 RESID 101 (L): H 8.458 8.458 9.089 -0.631 RESID 102 (F): N 119.464 119.464 124.340 -4.876 RESID 102 (F): C 176.293 176.293 174.706 1.587 RESID 102 (F): CA 54.054 54.054 55.487 -1.433 RESID 102 (F): CB 41.880 41.880 43.039 -1.159 RESID 102 (F): H 8.281 8.281 9.227 -0.946 RESID 103 (T): N 108.576 108.576 117.970 -9.394 RESID 103 (T): C 174.933 174.933 173.537 1.396 RESID 103 (T): CA 57.726 57.726 60.220 -2.494 RESID 103 (T): CB 71.288 71.288 69.373 1.915 RESID 103 (T): H 7.872 7.872 8.321 -0.449 RESID 104 (A): N 122.885 122.885 128.597 -5.712 RESID 104 (A): C 175.754 175.754 174.975 0.779 RESID 104 (A): CA 50.018 50.018 49.348 0.670 RESID 104 (A): CB 22.485 22.485 22.875 -0.390 RESID 104 (A): H 8.660 8.660 9.321 -0.661 RESID 105 (L): N 120.881 120.881 119.738 1.143 RESID 105 (L): C 179.504 179.504 179.089 0.415 RESID 105 (L): CA 53.247 53.247 53.683 -0.436 RESID 105 (L): CB 41.753 41.753 43.465 -1.712 RESID 105 (L): H 8.226 8.226 8.223 0.003 RESID 106 (A): N 124.901 124.901 124.260 0.641 RESID 106 (A): C 181.269 181.269 179.240 2.029 RESID 106 (A): CA 56.313 56.313 54.985 1.328 RESID 106 (A): CB 17.224 17.224 18.877 -1.653 RESID 106 (A): H 8.392 8.392 8.622 -0.230 RESID 107 (E): N 116.409 116.409 116.035 0.374 RESID 107 (E): C 177.764 177.764 177.103 0.661 RESID 107 (E): CA 58.533 58.533 57.915 0.618 RESID 107 (E): CB 27.936 27.936 29.570 -1.634 RESID 107 (E): H 9.664 9.664 8.661 1.003 RESID 108 (E): N 116.189 116.189 117.771 -1.582 RESID 108 (E): CA 55.143 55.143 56.368 -1.225 RESID 108 (E): CB 29.837 29.837 29.109 0.728 RESID 108 (E): H 7.589 7.589 7.672 -0.083 RESID 109 (K): N 119.928 119.928 121.688 -1.760 RESID 109 (K): CA 62.851 62.851 61.203 1.648 RESID 109 (K): CB 30.471 30.471 30.495 -0.024 RESID 109 (K): H 7.514 7.514 7.526 -0.012 RESID 111 (Y): N 114.930 114.930 119.098 -4.168 RESID 111 (Y): C 179.504 179.504 177.666 1.838 RESID 111 (Y): CA 59.017 59.017 61.280 -2.263 RESID 111 (Y): CB 35.668 35.668 37.595 -1.927 RESID 111 (Y): H 6.393 6.393 8.479 -2.086 RESID 112 (A): N 124.901 124.901 122.200 2.701 RESID 112 (A): C 179.173 179.173 179.729 -0.556 RESID 112 (A): CA 54.901 54.901 55.478 -0.577 RESID 112 (A): CB 18.112 18.112 18.006 0.106 RESID 112 (A): H 8.554 8.554 7.985 0.569 RESID 113 (I): N 119.464 119.464 119.784 -0.320 RESID 113 (I): C 178.499 178.499 177.662 0.837 RESID 113 (I): CA 66.281 66.281 63.970 2.311 RESID 113 (I): CB 37.316 37.316 37.855 -0.538 RESID 113 (I): H 8.680 8.680 7.674 1.006 RESID 114 (F): N 122.922 122.922 122.167 0.755 RESID 114 (F): C 178.217 178.217 177.977 0.240 RESID 114 (F): CA 61.559 61.559 59.820 1.739 RESID 114 (F): CB 39.471 39.471 38.511 0.960 RESID 114 (F): H 7.721 7.721 8.537 -0.816 RESID 115 (H): N 118.560 118.560 118.853 -0.293 RESID 115 (H): C 177.286 177.286 176.848 0.438 RESID 115 (H): CA 59.380 59.380 59.530 -0.150 RESID 115 (H): CB 31.865 31.865 30.094 1.771 RESID 115 (H): H 8.155 8.155 8.503 -0.348 RESID 116 (F): N 111.472 111.472 116.834 -5.362 RESID 116 (F): C 179.026 179.026 177.790 1.236 RESID 116 (F): CA 59.461 59.461 60.405 -0.944 RESID 116 (F): CB 37.189 37.189 38.757 -1.568 RESID 116 (F): H 8.564 8.564 7.974 0.590 RESID 117 (T): N 119.012 119.012 112.131 6.881 RESID 117 (T): C 172.935 172.935 175.212 -2.277 RESID 117 (T): CA 67.088 67.088 64.810 2.278 RESID 117 (T): CB 37.126 37.126 69.087 -31.960 RESID 117 (T): H 7.620 7.620 8.313 -0.693 RESID 118 (G): N 107.917 107.917 110.093 -2.176 RESID 118 (G): CA 44.167 44.167 42.283 1.884 RESID 118 (G): H 6.666 6.666 7.606 -0.940 RESID 121 (S): N 113.354 113.354 117.996 -4.642 RESID 121 (S): C 176.061 176.061 176.102 -0.041 RESID 121 (S): CA 61.035 61.035 61.546 -0.511 RESID 121 (S): H 8.322 8.322 8.302 0.020 RESID 122 (Y): N 124.681 124.681 122.022 2.659 RESID 122 (Y): C 176.293 176.293 177.160 -0.867 RESID 122 (Y): CA 59.057 59.057 60.608 -1.551 RESID 122 (Y): CB 38.711 38.711 37.929 0.782 RESID 122 (Y): H 6.514 6.514 8.354 -1.840 RESID 123 (L): N 117.997 117.997 120.030 -2.033 RESID 123 (L): C 179.774 179.774 178.901 0.873 RESID 123 (L): CA 56.878 56.878 56.739 0.139 RESID 123 (L): CB 39.978 39.978 40.991 -1.013 RESID 123 (L): H 7.428 7.428 7.278 0.150 RESID 124 (I): N 119.012 119.012 120.808 -1.796 RESID 124 (I): C 178.830 178.830 178.110 0.720 RESID 124 (I): CA 65.151 65.151 65.288 -0.137 RESID 124 (I): CB 37.063 37.063 37.175 -0.112 RESID 124 (I): H 8.453 8.453 8.444 0.009 RESID 125 (R): N 121.174 121.174 119.277 1.897 RESID 125 (R): C 179.762 179.762 178.976 0.786 RESID 125 (R): CA 59.057 59.057 58.194 0.863 RESID 125 (R): CB 28.950 28.950 29.386 -0.436 RESID 125 (R): H 7.004 7.004 8.059 -1.055 RESID 126 (I): N 122.299 122.299 120.680 1.619 RESID 126 (I): C 178.352 178.352 177.784 0.568 RESID 126 (I): CA 62.205 62.205 64.765 -2.560 RESID 126 (I): CB 35.415 35.415 36.934 -1.519 RESID 126 (I): H 7.579 7.579 8.002 -0.423 RESID 127 (R): N 119.354 119.354 119.708 -0.354 RESID 127 (R): C 179.786 179.786 178.986 0.800 RESID 127 (R): CA 59.986 59.986 59.867 0.119 RESID 127 (R): CB 29.330 29.330 30.058 -0.728 RESID 127 (R): H 8.715 8.715 8.158 0.557 RESID 128 (A): N 122.873 122.873 121.030 1.843 RESID 128 (A): C 180.325 180.325 179.370 0.955 RESID 128 (A): CA 54.740 54.740 54.641 0.099 RESID 128 (A): CB 17.161 17.161 18.241 -1.081 RESID 128 (A): H 7.978 7.978 8.194 -0.216 RESID 129 (A): N 121.846 121.846 121.807 0.039 RESID 129 (A): C 181.539 181.539 179.929 1.610 RESID 129 (A): CA 54.498 54.498 54.851 -0.353 RESID 129 (A): CB 17.478 17.478 18.642 -1.164 RESID 129 (A): H 7.519 7.519 8.150 -0.631 RESID 130 (L): N 119.134 119.134 118.172 0.962 RESID 130 (L): C 179.909 179.909 179.027 0.882 RESID 130 (L): CA 56.999 56.999 57.080 -0.081 RESID 130 (L): CB 40.422 40.422 41.785 -1.363 RESID 130 (L): H 8.296 8.296 8.748 -0.452 RESID 131 (K): N 122.299 122.299 119.869 2.430 RESID 131 (K): C 180.289 180.289 178.787 1.502 RESID 131 (K): CA 59.017 59.017 59.573 -0.556 RESID 131 (K): CB 31.232 31.232 32.167 -0.935 RESID 131 (K): H 8.281 8.281 7.747 0.534 RESID 132 (K): N 118.743 118.743 117.413 1.330 RESID 132 (K): C 177.482 177.482 178.100 -0.618 RESID 132 (K): CA 58.492 58.492 58.227 0.265 RESID 132 (K): CB 31.232 31.232 32.263 -1.031 RESID 132 (K): H 7.317 7.317 7.542 -0.225 RESID 133 (K): N 117.093 117.093 117.263 -0.170 RESID 133 (K): C 174.614 174.614 176.095 -1.481 RESID 133 (K): CA 54.780 54.780 55.898 -1.118 RESID 133 (K): CB 32.182 32.182 32.946 -0.764 RESID 133 (K): H 7.327 7.327 7.652 -0.325 RESID 134 (N): N 113.012 113.012 115.615 -2.603 RESID 134 (N): C 173.965 173.965 173.508 0.457 RESID 134 (N): CA 54.296 54.296 54.346 -0.050 RESID 134 (N): CB 36.175 36.175 36.944 -0.769 RESID 134 (N): H 7.938 7.938 7.780 0.158 RESID 135 (Y): N 115.725 115.725 119.398 -3.673 RESID 135 (Y): C 176.342 176.342 174.941 1.401 RESID 135 (Y): CA 55.668 55.668 57.679 -2.011 RESID 135 (Y): CB 41.563 41.563 40.307 1.256 RESID 135 (Y): H 7.741 7.741 8.432 -0.691 RESID 136 (K): N 122.641 122.641 124.740 -2.099 RESID 136 (K): C 173.475 173.475 174.740 -1.265 RESID 136 (K): CA 54.901 54.901 54.769 0.132 RESID 136 (K): CB 34.718 34.718 36.360 -1.642 RESID 136 (K): H 9.296 9.296 8.834 0.462 RESID 137 (L): N 127.284 127.284 122.341 4.943 RESID 137 (L): C 175.423 175.423 176.102 -0.679 RESID 137 (L): CA 53.126 53.126 53.109 0.017 RESID 137 (L): CB 45.746 45.746 42.699 3.047 RESID 137 (L): H 8.776 8.776 8.566 0.210 RESID 138 (N): N 125.818 125.818 119.188 6.630 RESID 138 (N): C 174.933 174.933 175.286 -0.353 RESID 138 (N): CA 52.117 52.117 52.583 -0.466 RESID 138 (N): CB 37.506 37.506 42.066 -4.560 RESID 138 (N): H 8.811 8.811 8.201 0.610 RESID 139 (Q): N 116.861 116.861 119.558 -2.697 RESID 139 (Q): CA 56.838 56.838 58.443 -1.605 RESID 139 (Q): CB 25.717 25.717 28.757 -3.040 RESID 139 (Q): H 9.220 9.220 8.891 0.329 RESID 140 (Y): N 120.600 120.600 119.522 1.078 RESID 140 (Y): CA 56.757 56.757 57.902 -1.145 RESID 140 (Y): CB 37.570 37.570 38.127 -0.557 RESID 140 (Y): H 8.549 8.549 7.777 0.772 RESID 141 (G): N 105.986 105.986 108.196 -2.210 RESID 141 (G): CA 43.844 43.844 44.364 -0.520 RESID 141 (G): H 7.186 7.186 7.911 -0.725 RESID 142 (L): N 120.038 120.038 117.720 2.318 RESID 142 (L): C 173.340 173.340 176.005 -2.665 RESID 142 (L): CA 52.520 52.520 53.536 -1.016 RESID 142 (L): CB 44.351 44.351 43.370 0.981 RESID 142 (L): H 7.539 7.539 8.261 -0.722 RESID 143 (F): N 124.229 124.229 119.788 4.441 RESID 143 (F): C 173.977 173.977 175.094 -1.117 RESID 143 (F): CA 52.641 52.641 55.181 -2.540 RESID 143 (F): CB 44.668 44.668 40.472 4.196 RESID 143 (F): H 9.084 9.084 8.960 0.123 RESID 144 (K): N 127.858 127.858 123.623 4.235 RESID 144 (K): C 175.092 175.092 177.012 -1.920 RESID 144 (K): CA 58.856 58.856 54.250 4.606 RESID 144 (K): CB 38.584 38.584 34.210 4.374 RESID 144 (K): H 9.281 9.281 8.811 0.470 RESID 145 (N): N 128.188 128.188 126.624 1.564 RESID 145 (N): C 175.779 175.779 174.824 0.955 RESID 145 (N): CA 57.726 57.726 54.398 3.328 RESID 145 (N): CB 34.654 34.654 38.002 -3.348 RESID 145 (N): H 9.205 9.205 9.231 -0.026 RESID 146 (Q): N 129.655 129.655 112.554 17.101 RESID 146 (Q): C 175.399 175.399 174.555 0.844 RESID 146 (Q): CA 58.815 58.815 57.080 1.735 RESID 146 (Q): CB 32.626 32.626 27.998 4.628 RESID 146 (Q): H 8.983 8.983 8.792 0.191 RESID 147 (T): N 117.936 117.936 115.935 2.001 RESID 147 (T): C 173.254 173.254 173.411 -0.157 RESID 147 (T): CA 61.721 61.721 61.711 0.010 RESID 147 (T): CB 70.274 70.274 69.530 0.744 RESID 147 (T): H 8.029 8.029 7.861 0.168 RESID 148 (L): N 130.681 130.681 131.426 -0.745 RESID 148 (L): CA 55.466 55.466 55.507 -0.041 RESID 148 (L): CB 41.689 41.689 42.900 -1.210 RESID 148 (L): H 8.635 8.635 8.874 -0.239 RESID 149 (V): N 130.803 130.803 128.951 1.852 RESID 149 (V): CA 59.178 59.178 57.961 1.217 RESID 149 (V): CB 31.675 31.675 35.023 -3.348 RESID 149 (V): H 8.968 8.968 9.234 -0.266 RESID 151 (L): N 124.290 124.290 120.186 4.104 RESID 151 (L): CA 54.013 54.013 53.996 0.017 RESID 151 (L): CB 44.098 44.098 38.780 5.318 RESID 151 (L): H 7.872 7.872 8.424 -0.552 RESID 153 (I): N 114.943 114.943 119.201 -4.258 RESID 153 (I): C 175.877 175.877 174.929 0.948 RESID 153 (I): CA 58.694 58.694 58.768 -0.074 RESID 153 (I): CB 41.689 41.689 40.020 1.669 RESID 153 (I): H 7.125 7.125 7.469 -0.344 RESID 154 (T): N 111.766 111.766 113.478 -1.712 RESID 154 (T): C 174.945 174.945 173.873 1.072 RESID 154 (T): CA 62.124 62.124 62.500 -0.376 RESID 154 (T): CB 70.718 70.718 69.476 1.242 RESID 154 (T): H 9.286 9.286 8.473 0.813 RESID 155 (T): N 111.766 111.766 113.176 -1.410 RESID 155 (T): CA 58.936 58.936 60.478 -1.542 RESID 155 (T): CB 72.683 72.683 71.340 1.343 RESID 155 (T): H 7.645 7.645 7.335 0.310 RESID 157 (K): N 119.464 119.464 118.760 0.704 RESID 157 (K): C 178.781 178.781 178.448 0.333 RESID 157 (K): CA 60.026 60.026 59.606 0.420 RESID 157 (K): CB 31.422 31.422 31.555 -0.133 RESID 157 (K): H 8.175 8.175 8.210 -0.035 RESID 158 (E): N 118.340 118.340 117.433 0.907 RESID 158 (E): C 178.867 178.867 178.873 -0.006 RESID 158 (E): CA 58.492 58.492 58.688 -0.196 RESID 158 (E): CB 29.330 29.330 28.735 0.595 RESID 158 (E): H 7.519 7.519 8.374 -0.855 RESID 159 (L): N 120.710 120.710 121.740 -1.030 RESID 159 (L): C 176.526 176.526 178.434 -1.908 RESID 159 (L): CA 58.170 58.170 58.220 -0.050 RESID 159 (L): CB 39.915 39.915 41.763 -1.848 RESID 159 (L): H 7.524 7.524 7.818 -0.294 RESID 160 (I): N 118.217 118.217 118.493 -0.276 RESID 160 (I): C 177.213 177.213 178.085 -0.872 RESID 160 (I): CA 65.030 65.030 65.556 -0.526 RESID 160 (I): CB 37.506 37.506 37.258 0.248 RESID 160 (I): H 7.741 7.741 7.769 -0.028 RESID 161 (K): N 118.450 118.450 120.222 -1.772 RESID 161 (K): C 180.999 180.999 179.863 1.136 RESID 161 (K): CA 58.815 58.815 59.505 -0.690 RESID 161 (K): CB 30.978 30.978 32.174 -1.196 RESID 161 (K): H 7.382 7.382 7.998 -0.616 RESID 162 (E): N 121.846 121.846 120.657 1.189 RESID 162 (E): C 178.818 178.818 178.515 0.303 RESID 162 (E): CA 58.049 58.049 58.913 -0.864 RESID 162 (E): CB 27.936 27.936 29.511 -1.575 RESID 162 (E): H 8.210 8.210 7.882 0.328 RESID 163 (L): N 116.751 116.751 112.419 4.332 RESID 163 (L): C 176.784 176.784 177.009 -0.225 RESID 163 (L): CA 55.022 55.022 54.642 0.380 RESID 163 (L): CB 41.309 41.309 41.330 -0.021 RESID 163 (L): H 7.796 7.796 7.384 0.412 RESID 164 (G): N 104.849 104.849 106.439 -1.590 RESID 164 (G): C 174.492 174.492 173.854 0.638 RESID 164 (G): CA 44.732 44.732 45.362 -0.630 RESID 164 (G): H 7.589 7.589 7.504 0.085 RESID 165 (F): N 118.902 118.902 119.038 -0.136 RESID 165 (F): CA 55.668 55.668 56.819 -1.151 RESID 165 (F): CB 40.485 40.485 42.703 -2.219 RESID 165 (F): H 7.251 7.251 8.093 -0.842 RESID 166 (T): N 117.093 117.093 114.868 2.225 RESID 166 (T): CA 62.245 62.245 60.439 1.806 RESID 166 (T): CB 69.323 69.323 70.635 -1.312 RESID 166 (T): H 8.407 8.407 8.606 -0.199 RESID 168 (R): N 127.431 127.431 120.472 6.959 RESID 168 (R): CA 52.238 52.238 54.275 -2.037 RESID 168 (R): CB 31.992 31.992 33.143 -1.151 RESID 168 (R): H 7.160 7.160 8.312 -1.152 RESID 171 (K): N 113.574 113.574 118.178 -4.604 RESID 171 (K): C 176.416 176.416 178.302 -1.886 RESID 171 (K): CA 57.605 57.605 59.130 -1.525 RESID 171 (K): CB 31.929 31.929 31.850 0.079 RESID 171 (K): H 8.210 8.210 8.293 -0.083 RESID 172 (K): N 117.313 117.313 117.177 0.136 RESID 172 (K): C 175.717 175.717 176.560 -0.843 RESID 172 (K): CA 54.175 54.175 56.450 -2.275 RESID 172 (K): CB 31.612 31.612 33.140 -1.528 RESID 172 (K): H 7.761 7.761 7.596 0.165 RESID 173 (R): N 122.056 122.056 118.110 3.946 RESID 173 (R): C 172.850 172.850 175.066 -2.216 RESID 173 (R): CA 56.878 56.878 56.719 0.159 RESID 173 (R): CB 28.506 28.506 29.209 -0.703 RESID 173 (R): H 6.885 6.885 7.594 -0.709 N HA C CA CB H RESID 3 (T): 1.494 ----- 0.140 0.357 0.311 0.336 RESID 4 (L): -0.147 ----- 0.081 -0.488 -2.516 -0.393 RESID 5 (I): -0.459 ----- 0.900 -0.922 -0.432 -0.468 RESID 6 (Q): 2.215 ----- 0.225 -0.591 0.472 -0.067 RESID 7 (G): 0.855 ----- -1.622 -0.025 ----- 0.548 RESID 8 (K): -1.562 ----- 0.723 0.569 -0.802 0.899 RESID 9 (K): 0.774 ----- 0.615 0.334 -1.080 -0.358 RESID 10 (I): 0.910 ----- -0.470 -1.389 -1.808 -0.527 RESID 11 (V): 0.494 ----- -0.166 0.094 -0.979 -0.409 RESID 12 (N): -1.022 ----- -0.549 -0.656 -0.896 -0.562 RESID 13 (H): -0.624 ----- -0.044 0.826 0.596 -0.592 RESID 14 (L): -3.017 ----- 0.830 -1.492 -0.540 -0.237 RESID 15 (R): 1.054 ----- -1.917 1.231 -1.329 -0.494 RESID 16 (S): -5.988 ----- 0.887 -3.027 -0.399 -0.708 RESID 17 (R): 1.085 ----- 0.699 1.262 1.274 -0.503 RESID 18 (L): -3.473 ----- 2.260 0.315 -3.698 0.928 RESID 19 (A): -0.465 ----- -0.995 -0.615 0.561 -0.345 RESID 20 (F): -4.629 ----- -1.339 0.853 -0.944 -0.313 RESID 21 (E): -0.396 ----- -0.368 0.022 -0.287 -1.407 RESID 22 (Y): 0.063 ----- 0.077 -0.805 -0.829 -0.377 RESID 23 (N): 1.862 ----- 0.323 -0.764 -1.339 -0.333 RESID 24 (G): 0.535 ----- -0.059 -0.011 ----- 0.260 RESID 25 (Q): 0.219 ----- -1.050 -1.084 0.247 -0.226 RESID 26 (L): -0.036 ----- -0.363 -0.533 -1.817 -0.195 RESID 27 (I): 3.592 ----- 0.914 -0.334 -2.688 -0.095 RESID 28 (K): -1.399 ----- 1.032 1.935 -1.314 -0.216 RESID 29 (I): 4.057 ----- 1.509 -0.204 -2.478 -0.712 RESID 30 (L): 6.968 ----- 0.705 1.285 -4.730 0.551 RESID 31 (S): 1.473 ----- 1.376 0.630 -1.017 -0.339 RESID 32 (K): -5.137 ----- -1.033 -1.027 -2.078 -0.315 RESID 33 (N): 3.706 ----- -1.956 -1.732 -2.837 0.110 RESID 34 (I): 0.333 ----- 1.464 0.287 -2.852 -0.540 RESID 35 (V): 2.305 ----- 0.869 0.130 -0.723 0.659 RESID 36 (A): 0.161 ----- 1.121 0.287 -0.776 0.163 RESID 37 (V): -4.065 ----- -1.578 0.138 -0.942 -0.223 RESID 38 (G): -0.209 ----- -2.414 -0.339 ----- -0.479 RESID 39 (S): 1.480 ----- -0.863 -0.165 -0.730 0.734 RESID 40 (L): 0.124 ----- 2.371 0.068 -0.278 0.934 RESID 41 (R): 5.341 ----- -0.696 0.621 -1.649 -0.491 RESID 42 (R): -2.002 ----- -3.032 0.183 -1.889 -0.744 RESID 43 (E): -1.260 ----- 0.620 -0.600 -1.592 -0.341 RESID 44 (E): -0.812 ----- -0.636 2.833 0.204 -0.369 RESID 45 (K): -4.230 ----- 1.542 0.209 -0.526 0.320 RESID 46 (M): -1.204 ----- ----- -1.362 2.128 -0.126 RESID 47 (L): -4.048 ----- ----- -1.958 0.201 0.383 RESID 49 (D): 1.206 ----- -0.854 -1.131 -1.190 0.179 RESID 50 (V): 4.403 ----- -1.113 1.260 -1.185 -0.109 RESID 51 (D): 1.475 ----- -0.717 -0.989 -0.875 -0.075 RESID 52 (L): 1.637 ----- -0.544 -0.761 -2.952 -0.041 RESID 53 (L): -0.333 ----- ----- 1.890 -2.500 0.398 RESID 54 (I): -5.509 ----- ----- -4.014 -7.338 -0.323 RESID 58 (E): -2.563 ----- ----- -0.308 -1.342 -0.712 RESID 61 (L): -4.379 ----- 0.197 -2.341 -0.430 -0.587 RESID 62 (L): 0.458 ----- -0.905 0.368 -1.206 -0.866 RESID 63 (K): -1.468 ----- -2.316 -1.452 -1.925 0.190 RESID 64 (H): -0.592 ----- ----- 0.570 2.098 -0.099 RESID 65 (V): -0.181 ----- ----- 3.238 -2.505 -0.353 RESID 68 (N): -5.648 ----- 0.968 -1.379 0.682 -1.306 RESID 69 (I): -0.280 ----- -1.000 -1.526 -0.135 -1.087 RESID 70 (R): -1.068 ----- 0.038 -1.304 -2.527 -0.357 RESID 71 (I): 0.106 ----- -0.269 0.145 -2.439 -1.296 RESID 72 (K): 4.036 ----- 1.636 2.269 0.369 -0.053 RESID 73 (G): 3.833 ----- 0.880 0.638 ----- 0.495 RESID 74 (L): 2.326 ----- 2.317 -0.889 -1.060 0.111 RESID 75 (S): 4.267 ----- -0.084 0.093 -2.004 0.803 RESID 76 (F): 1.129 ----- 0.088 -0.459 0.125 -0.321 RESID 77 (S): -1.151 ----- 1.362 -0.853 -0.891 0.025 RESID 78 (V): 0.135 ----- ----- 1.834 -2.561 0.678 RESID 79 (K): 0.153 ----- ----- 2.016 -1.421 0.471 RESID 82 (G): 1.722 ----- -2.503 -2.819 ----- -0.395 RESID 83 (E): -2.979 ----- 0.942 2.044 -0.276 -0.116 RESID 84 (R): -5.407 ----- 0.805 -1.626 1.704 0.296 RESID 85 (K): -2.047 ----- 0.199 -0.841 0.532 -0.781 RESID 86 (C): 1.388 ----- -1.455 -2.223 -0.489 -0.256 RESID 87 (V): 1.006 ----- -0.176 -0.341 1.316 -0.181 RESID 88 (L): 3.563 ----- 0.724 -0.253 -1.261 0.849 RESID 89 (F): 2.404 ----- 0.996 0.286 -2.371 0.540 RESID 90 (I): 1.974 ----- -1.288 -0.749 1.254 0.209 RESID 91 (E): -0.513 ----- 0.138 -0.007 -2.992 -0.850 RESID 92 (W): 2.642 ----- -1.221 1.268 1.104 0.780 RESID 93 (E): 2.678 ----- -0.612 -0.587 -3.055 -0.300 RESID 94 (K): -2.699 ----- -1.132 -0.343 -2.845 -0.067 RESID 95 (K): 0.803 ----- -1.129 -2.395 0.732 -0.016 RESID 96 (T): -0.116 ----- 0.540 -0.213 -1.793 -0.591 RESID 97 (Y): -1.396 ----- -0.220 -0.541 -1.325 -0.270 RESID 98 (Q): -0.085 ----- -0.472 0.051 -0.569 0.006 RESID 99 (L): 2.407 ----- -0.508 -0.912 -0.706 0.041 RESID 100 (D): -2.627 ----- -1.649 -3.139 -3.401 0.511 RESID 101 (L): -6.403 ----- -0.181 -1.964 -1.878 -0.631 RESID 102 (F): -4.876 ----- 1.587 -1.433 -1.159 -0.946 RESID 103 (T): -9.394 ----- 1.396 -2.494 1.915 -0.449 RESID 104 (A): -5.712 ----- 0.779 0.670 -0.390 -0.661 RESID 105 (L): 1.143 ----- 0.415 -0.436 -1.712 0.003 RESID 106 (A): 0.641 ----- 2.029 1.328 -1.653 -0.230 RESID 107 (E): 0.374 ----- 0.661 0.618 -1.634 1.003 RESID 108 (E): -1.582 ----- ----- -1.225 0.728 -0.083 RESID 109 (K): -1.760 ----- ----- 1.648 -0.024 -0.012 RESID 111 (Y): -4.168 ----- 1.838 -2.263 -1.927 -2.086 RESID 112 (A): 2.701 ----- -0.556 -0.577 0.106 0.569 RESID 113 (I): -0.320 ----- 0.837 2.311 -0.538 1.006 RESID 114 (F): 0.755 ----- 0.240 1.739 0.960 -0.816 RESID 115 (H): -0.293 ----- 0.438 -0.150 1.771 -0.348 RESID 116 (F): -5.362 ----- 1.236 -0.944 -1.568 0.590 RESID 117 (T): 6.881 ----- -2.277 2.278 -31.960 -0.693 RESID 118 (G): -2.176 ----- ----- 1.884 ----- -0.940 RESID 121 (S): -4.642 ----- -0.041 -0.511 ----- 0.020 RESID 122 (Y): 2.659 ----- -0.867 -1.551 0.782 -1.840 RESID 123 (L): -2.033 ----- 0.873 0.139 -1.013 0.150 RESID 124 (I): -1.796 ----- 0.720 -0.137 -0.112 0.009 RESID 125 (R): 1.897 ----- 0.786 0.863 -0.436 -1.055 RESID 126 (I): 1.619 ----- 0.568 -2.560 -1.519 -0.423 RESID 127 (R): -0.354 ----- 0.800 0.119 -0.728 0.557 RESID 128 (A): 1.843 ----- 0.955 0.099 -1.081 -0.216 RESID 129 (A): 0.039 ----- 1.610 -0.353 -1.164 -0.631 RESID 130 (L): 0.962 ----- 0.882 -0.081 -1.363 -0.452 RESID 131 (K): 2.430 ----- 1.502 -0.556 -0.935 0.534 RESID 132 (K): 1.330 ----- -0.618 0.265 -1.031 -0.225 RESID 133 (K): -0.170 ----- -1.481 -1.118 -0.764 -0.325 RESID 134 (N): -2.603 ----- 0.457 -0.050 -0.769 0.158 RESID 135 (Y): -3.673 ----- 1.401 -2.011 1.256 -0.691 RESID 136 (K): -2.099 ----- -1.265 0.132 -1.642 0.462 RESID 137 (L): 4.943 ----- -0.679 0.017 3.047 0.210 RESID 138 (N): 6.630 ----- -0.353 -0.466 -4.560 0.610 RESID 139 (Q): -2.697 ----- ----- -1.605 -3.040 0.329 RESID 140 (Y): 1.078 ----- ----- -1.145 -0.557 0.772 RESID 141 (G): -2.210 ----- ----- -0.520 ----- -0.725 RESID 142 (L): 2.318 ----- -2.665 -1.016 0.981 -0.722 RESID 143 (F): 4.441 ----- -1.117 -2.540 4.196 0.123 RESID 144 (K): 4.235 ----- -1.920 4.606 4.374 0.470 RESID 145 (N): 1.564 ----- 0.955 3.328 -3.348 -0.026 RESID 146 (Q): 17.101 ----- 0.844 1.735 4.628 0.191 RESID 147 (T): 2.001 ----- -0.157 0.010 0.744 0.168 RESID 148 (L): -0.745 ----- ----- -0.041 -1.210 -0.239 RESID 149 (V): 1.852 ----- ----- 1.217 -3.348 -0.266 RESID 151 (L): 4.104 ----- ----- 0.017 5.318 -0.552 RESID 153 (I): -4.258 ----- 0.948 -0.074 1.669 -0.344 RESID 154 (T): -1.712 ----- 1.072 -0.376 1.242 0.813 RESID 155 (T): -1.410 ----- ----- -1.542 1.343 0.310 RESID 157 (K): 0.704 ----- 0.333 0.420 -0.133 -0.035 RESID 158 (E): 0.907 ----- -0.006 -0.196 0.595 -0.855 RESID 159 (L): -1.030 ----- -1.908 -0.050 -1.848 -0.294 RESID 160 (I): -0.276 ----- -0.872 -0.526 0.248 -0.028 RESID 161 (K): -1.772 ----- 1.136 -0.690 -1.196 -0.616 RESID 162 (E): 1.189 ----- 0.303 -0.864 -1.575 0.328 RESID 163 (L): 4.332 ----- -0.225 0.380 -0.021 0.412 RESID 164 (G): -1.590 ----- 0.638 -0.630 ----- 0.085 RESID 165 (F): -0.136 ----- ----- -1.151 -2.219 -0.842 RESID 166 (T): 2.225 ----- ----- 1.806 -1.312 -0.199 RESID 168 (R): 6.959 ----- ----- -2.037 -1.151 -1.152 RESID 171 (K): -4.604 ----- -1.886 -1.525 0.079 -0.083 RESID 172 (K): 0.136 ----- -0.843 -2.275 -1.528 0.165 RESID 173 (R): 3.946 ----- -2.216 0.159 -0.703 -0.709 DATA CS_STAT_INFO N RMS: 3.196 ppm Count: 153 Average Difference: -0.085 +/- 3.205 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 131 Average Difference: 0.017 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 153 Average Difference: 0.221 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 3.270 ppm Count: 144 Average Difference: 0.985 +/- 3.129 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 153 Average Difference: 0.147 +/- 0.559 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.812 122.812 124.356 -1.544 RESID 2 (L): C 175.742 175.742 176.492 -0.750 RESID 2 (L): CA 54.134 54.134 53.482 0.652 RESID 2 (L): CB 42.842 42.842 45.351 -2.509 RESID 2 (L): H 8.756 8.756 8.453 0.303 RESID 3 (T): N 113.000 113.000 113.039 -0.039 RESID 3 (T): C 175.938 175.938 175.428 0.510 RESID 3 (T): CA 60.550 60.550 60.355 0.195 RESID 3 (T): CB 70.781 70.781 70.554 0.227 RESID 3 (T): H 8.428 8.428 8.115 0.313 RESID 4 (L): N 122.531 122.531 123.093 -0.562 RESID 4 (L): C 178.463 178.463 178.319 0.144 RESID 4 (L): CA 58.129 58.129 58.667 -0.538 RESID 4 (L): CB 39.534 39.534 42.061 -2.527 RESID 4 (L): H 7.731 7.731 7.894 -0.163 RESID 5 (I): N 115.505 115.505 116.279 -0.774 RESID 5 (I): C 178.573 178.573 177.923 0.650 RESID 5 (I): CA 63.738 63.738 64.504 -0.766 RESID 5 (I): CB 36.872 36.872 37.332 -0.460 RESID 5 (I): H 7.645 7.645 7.938 -0.293 RESID 6 (Q): N 121.626 121.626 119.479 2.147 RESID 6 (Q): C 179.014 179.014 178.750 0.264 RESID 6 (Q): CA 58.331 58.331 59.133 -0.801 RESID 6 (Q): CB 28.189 28.189 27.833 0.356 RESID 6 (Q): H 7.645 7.645 7.695 -0.050 RESID 7 (G): N 107.684 107.684 106.916 0.768 RESID 7 (G): C 174.749 174.749 176.249 -1.500 RESID 7 (G): CA 46.790 46.790 47.004 -0.214 RESID 7 (G): H 8.660 8.660 8.035 0.625 RESID 8 (K): N 120.942 120.942 122.276 -1.334 RESID 8 (K): C 179.455 179.455 178.911 0.544 RESID 8 (K): CA 59.905 59.905 59.260 0.645 RESID 8 (K): CB 31.422 31.422 32.011 -0.589 RESID 8 (K): H 8.518 8.518 7.555 0.963 RESID 9 (K): N 120.710 120.710 119.546 1.164 RESID 9 (K): C 179.823 179.823 179.255 0.568 RESID 9 (K): CA 59.622 59.622 59.871 -0.249 RESID 9 (K): CB 31.295 31.295 32.427 -1.132 RESID 9 (K): H 7.731 7.731 8.274 -0.543 RESID 10 (I): N 121.345 121.345 120.777 0.568 RESID 10 (I): C 177.789 177.789 177.994 -0.205 RESID 10 (I): CA 64.465 64.465 65.918 -1.453 RESID 10 (I): CB 36.365 36.365 38.192 -1.827 RESID 10 (I): H 7.711 7.711 8.369 -0.658 RESID 11 (V): N 120.258 120.258 120.062 0.196 RESID 11 (V): C 177.372 177.372 177.804 -0.432 RESID 11 (V): CA 67.451 67.451 67.110 0.341 RESID 11 (V): CB 30.534 30.534 31.520 -0.986 RESID 11 (V): H 7.918 7.918 8.372 -0.454 RESID 12 (N): N 116.971 116.971 117.762 -0.791 RESID 12 (N): C 177.445 177.445 177.409 0.036 RESID 12 (N): CA 56.112 56.112 56.328 -0.216 RESID 12 (N): CB 37.633 37.633 38.496 -0.863 RESID 12 (N): H 7.993 7.993 8.589 -0.596 RESID 13 (H): N 120.258 120.258 119.682 0.576 RESID 13 (H): C 177.862 177.862 177.745 0.117 RESID 13 (H): CA 59.098 59.098 59.593 -0.495 RESID 13 (H): CB 31.232 31.232 30.636 0.596 RESID 13 (H): H 7.741 7.741 8.301 -0.560 RESID 14 (L): N 116.641 116.641 119.671 -3.030 RESID 14 (L): C 179.186 179.186 178.365 0.821 RESID 14 (L): CA 56.757 56.757 58.373 -1.616 RESID 14 (L): CB 41.119 41.119 41.532 -0.413 RESID 14 (L): H 8.221 8.221 8.496 -0.275 RESID 15 (R): N 115.957 115.957 114.606 1.351 RESID 15 (R): C 176.330 176.330 178.235 -1.905 RESID 15 (R): CA 59.703 59.703 58.547 1.156 RESID 15 (R): CB 29.077 29.077 30.378 -1.301 RESID 15 (R): H 7.968 7.968 8.403 -0.435 RESID 16 (S): N 109.395 109.395 115.844 -6.449 RESID 16 (S): C 176.024 176.024 175.043 0.981 RESID 16 (S): CA 57.282 57.282 60.384 -3.102 RESID 16 (S): CB 63.683 63.683 63.587 0.096 RESID 16 (S): H 6.963 6.963 7.415 -0.452 RESID 17 (R): N 122.775 122.775 121.792 0.983 RESID 17 (R): C 174.590 174.590 174.002 0.588 RESID 17 (R): CA 56.273 56.273 55.001 1.272 RESID 17 (R): CB 31.802 31.802 30.347 1.455 RESID 17 (R): H 7.781 7.781 8.352 -0.571 RESID 18 (L): N 122.421 122.421 125.869 -3.448 RESID 18 (L): C 176.281 176.281 174.042 2.239 RESID 18 (L): CA 54.780 54.780 54.461 0.320 RESID 18 (L): CB 43.211 43.211 46.937 -3.726 RESID 18 (L): H 8.650 8.650 7.725 0.925 RESID 19 (A): N 126.441 126.441 126.885 -0.444 RESID 19 (A): C 173.904 173.904 174.899 -0.995 RESID 19 (A): CA 50.866 50.866 51.581 -0.715 RESID 19 (A): CB 22.865 22.865 22.279 0.586 RESID 19 (A): H 8.609 8.609 8.938 -0.329 RESID 20 (F): N 114.600 114.600 119.404 -4.804 RESID 20 (F): C 172.592 172.592 173.925 -1.333 RESID 20 (F): CA 55.789 55.789 54.933 0.856 RESID 20 (F): CB 41.689 41.689 42.574 -0.885 RESID 20 (F): H 8.801 8.801 9.130 -0.329 RESID 21 (E): N 122.873 122.873 123.634 -0.761 RESID 21 (E): C 174.872 174.872 175.223 -0.351 RESID 21 (E): CA 55.062 55.062 55.070 -0.008 RESID 21 (E): CB 30.725 30.725 31.022 -0.297 RESID 21 (E): H 7.847 7.847 9.258 -1.411 RESID 22 (Y): N 126.270 126.270 126.519 -0.249 RESID 22 (Y): C 174.872 174.872 174.697 0.175 RESID 22 (Y): CA 55.748 55.748 56.758 -1.010 RESID 22 (Y): CB 40.105 40.105 41.362 -1.257 RESID 22 (Y): H 8.806 8.806 9.168 -0.362 RESID 23 (N): N 128.420 128.420 125.798 2.622 RESID 23 (N): C 175.435 175.435 175.124 0.311 RESID 23 (N): CA 53.005 53.005 53.458 -0.453 RESID 23 (N): CB 36.365 36.365 37.733 -1.368 RESID 23 (N): H 8.943 8.943 9.029 -0.086 RESID 24 (G): N 104.067 104.067 102.052 2.015 RESID 24 (G): C 173.707 173.707 173.847 -0.140 RESID 24 (G): CA 44.934 44.934 45.028 -0.094 RESID 24 (G): H 8.534 8.534 8.197 0.337 RESID 25 (Q): N 120.038 120.038 119.641 0.397 RESID 25 (Q): C 173.744 173.744 174.887 -1.143 RESID 25 (Q): CA 53.327 53.327 54.334 -1.007 RESID 25 (Q): CB 30.661 30.661 30.309 0.352 RESID 25 (Q): H 7.595 7.595 7.808 -0.213 RESID 26 (L): N 124.681 124.681 124.977 -0.296 RESID 26 (L): C 175.987 175.987 176.231 -0.244 RESID 26 (L): CA 54.013 54.013 54.446 -0.433 RESID 26 (L): CB 40.865 40.865 42.412 -1.547 RESID 26 (L): H 8.382 8.382 8.594 -0.212 RESID 27 (I): N 130.779 130.779 127.194 3.585 RESID 27 (I): C 175.215 175.215 174.421 0.794 RESID 27 (I): CA 59.259 59.259 59.686 -0.427 RESID 27 (I): CB 35.732 35.732 37.944 -2.212 RESID 27 (I): H 8.882 8.882 8.912 -0.030 RESID 28 (K): N 126.160 126.160 127.591 -1.431 RESID 28 (K): C 176.771 176.771 175.749 1.022 RESID 28 (K): CA 56.838 56.838 54.927 1.911 RESID 28 (K): CB 31.739 31.739 33.063 -1.325 RESID 28 (K): H 8.165 8.165 8.348 -0.183 RESID 29 (I): N 126.380 126.380 122.269 4.111 RESID 29 (I): C 175.877 175.877 174.328 1.549 RESID 29 (I): CA 60.308 60.308 60.512 -0.204 RESID 29 (I): CB 37.063 37.063 39.593 -2.530 RESID 29 (I): H 8.019 8.019 8.739 -0.720 RESID 30 (L): N 129.215 129.215 122.103 7.112 RESID 30 (L): C 178.867 178.867 178.146 0.721 RESID 30 (L): CA 54.619 54.619 53.346 1.273 RESID 30 (L): CB 40.865 40.865 45.587 -4.722 RESID 30 (L): H 8.917 8.917 8.294 0.623 RESID 31 (S): N 117.997 117.997 116.333 1.664 RESID 31 (S): C 177.396 177.396 175.711 1.685 RESID 31 (S): CA 61.236 61.236 60.982 0.254 RESID 31 (S): CB 62.035 62.035 63.264 -1.229 RESID 31 (S): H 8.594 8.594 8.869 -0.275 RESID 32 (K): N 116.189 116.189 118.677 -2.488 RESID 32 (K): C 176.244 176.244 176.953 -0.709 RESID 32 (K): CA 57.403 57.403 58.385 -0.982 RESID 32 (K): CB 30.281 30.281 32.317 -2.036 RESID 32 (K): H 8.029 8.029 8.229 -0.200 RESID 33 (N): N 119.061 119.061 115.420 3.641 RESID 33 (N): C 172.384 172.384 174.500 -2.116 RESID 33 (N): CA 52.157 52.157 53.825 -1.668 RESID 33 (N): CB 38.267 38.267 41.362 -3.095 RESID 33 (N): H 7.902 7.902 7.838 0.064 RESID 34 (I): N 120.038 120.038 120.125 -0.087 RESID 34 (I): C 175.607 175.607 174.200 1.407 RESID 34 (I): CA 60.550 60.550 60.430 0.120 RESID 34 (I): CB 38.964 38.964 41.609 -2.645 RESID 34 (I): H 7.443 7.443 7.788 -0.345 RESID 35 (V): N 129.435 129.435 125.820 3.615 RESID 35 (V): C 175.386 175.386 174.569 0.817 RESID 35 (V): CA 60.026 60.026 60.195 -0.169 RESID 35 (V): CB 34.781 34.781 35.735 -0.954 RESID 35 (V): H 9.533 9.533 9.001 0.532 RESID 36 (A): N 130.571 130.571 129.451 1.120 RESID 36 (A): C 177.347 177.347 176.241 1.106 RESID 36 (A): CA 52.399 52.399 51.754 0.645 RESID 36 (A): CB 17.858 17.858 18.634 -0.776 RESID 36 (A): H 8.665 8.665 8.413 0.252 RESID 37 (V): N 115.395 115.395 120.884 -5.489 RESID 37 (V): C 174.455 174.455 175.652 -1.197 RESID 37 (V): CA 59.380 59.380 59.187 0.193 RESID 37 (V): CB 32.943 32.943 34.690 -1.747 RESID 37 (V): H 8.079 8.079 8.208 -0.129 RESID 38 (G): N 107.672 107.672 107.825 -0.153 RESID 38 (G): C 173.364 173.364 175.538 -2.174 RESID 38 (G): CA 46.185 46.185 46.304 -0.119 RESID 38 (G): H 7.579 7.579 8.208 -0.629 RESID 39 (S): N 121.052 121.052 119.636 1.416 RESID 39 (S): C 175.570 175.570 176.431 -0.861 RESID 39 (S): CA 61.801 61.801 62.026 -0.225 RESID 39 (S): CB 62.478 62.478 63.324 -0.846 RESID 39 (S): H 8.953 8.953 8.116 0.837 RESID 40 (L): N 121.553 121.553 121.975 -0.422 RESID 40 (L): C 180.203 180.203 178.429 1.774 RESID 40 (L): CA 58.129 58.129 58.575 -0.446 RESID 40 (L): CB 41.753 41.753 41.801 -0.048 RESID 40 (L): H 8.195 8.195 7.323 0.872 RESID 41 (R): N 121.956 121.956 117.681 4.275 RESID 41 (R): C 177.323 177.323 178.101 -0.778 RESID 41 (R): CA 58.331 58.331 57.956 0.374 RESID 41 (R): CB 28.443 28.443 29.909 -1.466 RESID 41 (R): H 6.873 6.873 7.419 -0.546 RESID 42 (R): N 114.600 114.600 117.034 -2.434 RESID 42 (R): C 172.911 172.911 176.029 -3.118 RESID 42 (R): CA 57.242 57.242 57.047 0.195 RESID 42 (R): CB 29.140 29.140 30.958 -1.818 RESID 42 (R): H 7.438 7.438 8.159 -0.721 RESID 43 (E): N 113.354 113.354 116.938 -3.584 RESID 43 (E): C 175.999 175.999 175.173 0.826 RESID 43 (E): CA 56.556 56.556 57.119 -0.563 RESID 43 (E): CB 25.337 25.337 27.133 -1.796 RESID 43 (E): H 7.564 7.564 8.014 -0.450 RESID 44 (E): N 119.696 119.696 122.482 -2.786 RESID 44 (E): C 175.423 175.423 176.802 -1.379 RESID 44 (E): CA 56.838 56.838 57.696 -0.858 RESID 44 (E): CB 28.696 28.696 30.408 -1.712 RESID 44 (E): H 7.261 7.261 8.678 -1.417 RESID 45 (K): N 117.435 117.435 117.009 0.426 RESID 45 (K): C 177.715 177.715 175.746 1.969 RESID 45 (K): CA 59.219 59.219 57.059 2.160 RESID 45 (K): CB 32.119 32.119 33.738 -1.619 RESID 45 (K): H 7.938 7.938 8.189 -0.251 RESID 46 (M): N 115.847 115.847 118.700 -2.853 RESID 46 (M): CA 52.520 52.520 54.011 -1.491 RESID 46 (M): CB 33.450 33.450 35.498 -2.048 RESID 46 (M): H 7.595 7.595 7.675 -0.080 RESID 47 (L): N 121.627 121.627 122.841 -1.214 RESID 47 (L): CA 53.126 53.126 54.061 -0.935 RESID 47 (L): CB 43.070 43.070 43.617 -0.547 RESID 47 (L): H 9.220 9.220 8.891 0.329 RESID 49 (D): N 117.093 117.093 118.835 -1.742 RESID 49 (D): C 173.340 173.340 174.639 -1.299 RESID 49 (D): CA 51.794 51.794 53.326 -1.532 RESID 49 (D): CB 43.006 43.006 44.441 -1.435 RESID 49 (D): H 7.761 7.761 7.575 0.186 RESID 50 (V): N 119.012 119.012 117.635 1.377 RESID 50 (V): C 173.070 173.070 174.057 -0.987 RESID 50 (V): CA 61.842 61.842 60.407 1.435 RESID 50 (V): CB 32.563 32.563 32.815 -0.252 RESID 50 (V): H 8.089 8.089 8.619 -0.530 RESID 51 (D): N 127.064 127.064 126.258 0.806 RESID 51 (D): C 174.565 174.565 175.400 -0.835 RESID 51 (D): CA 52.157 52.157 52.928 -0.771 RESID 51 (D): CB 42.640 42.640 43.297 -0.657 RESID 51 (D): H 8.069 8.069 8.119 -0.050 RESID 52 (L): N 121.627 121.627 120.121 1.506 RESID 52 (L): C 174.063 174.063 174.721 -0.658 RESID 52 (L): CA 52.682 52.682 53.495 -0.813 RESID 52 (L): CB 44.351 44.351 47.264 -2.913 RESID 52 (L): H 8.852 8.852 9.038 -0.186 RESID 53 (L): N 123.093 123.093 123.306 -0.213 RESID 53 (L): CA 55.991 55.991 54.147 1.844 RESID 53 (L): CB 42.133 42.133 44.733 -2.600 RESID 53 (L): H 9.362 9.362 9.115 0.247 RESID 54 (I): N 123.777 123.777 129.050 -5.273 RESID 54 (I): CA 55.062 55.062 58.962 -3.900 RESID 54 (I): CB 33.070 33.070 40.938 -7.868 RESID 54 (I): H 8.907 8.907 9.312 -0.405 RESID 58 (E): N 114.710 114.710 116.603 -1.893 RESID 58 (E): CA 54.377 54.377 55.634 -1.257 RESID 58 (E): CB 31.422 31.422 33.094 -1.672 RESID 58 (E): H 6.716 6.716 7.463 -0.747 RESID 61 (L): N 115.957 115.957 119.915 -3.958 RESID 61 (L): C 178.512 178.512 178.359 0.153 RESID 61 (L): CA 54.780 54.780 57.367 -2.587 RESID 61 (L): CB 41.119 41.119 41.795 -0.676 RESID 61 (L): H 7.307 7.307 7.777 -0.470 RESID 62 (L): N 120.038 120.038 119.543 0.495 RESID 62 (L): C 177.874 177.874 178.779 -0.905 RESID 62 (L): CA 58.936 58.936 58.498 0.438 RESID 62 (L): CB 40.739 40.739 41.899 -1.160 RESID 62 (L): H 7.327 7.327 8.116 -0.789 RESID 63 (K): N 114.600 114.600 115.578 -0.978 RESID 63 (K): C 175.460 175.460 177.137 -1.677 RESID 63 (K): CA 57.564 57.564 58.813 -1.249 RESID 63 (K): CB 30.725 30.725 32.563 -1.838 RESID 63 (K): H 7.973 7.973 7.734 0.239 RESID 64 (H): N 115.273 115.273 115.330 -0.057 RESID 64 (H): CA 56.112 56.112 55.238 0.874 RESID 64 (H): CB 32.436 32.436 30.314 2.122 RESID 64 (H): H 7.544 7.544 7.505 0.039 RESID 65 (V): N 118.682 118.682 119.241 -0.559 RESID 65 (V): CA 66.038 66.038 62.370 3.667 RESID 65 (V): CB 30.027 30.027 32.580 -2.553 RESID 65 (V): H 6.787 6.787 7.179 -0.392 RESID 68 (N): N 112.108 112.108 117.949 -5.841 RESID 68 (N): C 174.884 174.884 173.933 0.951 RESID 68 (N): CA 51.027 51.027 52.347 -1.320 RESID 68 (N): CB 40.232 40.232 39.319 0.913 RESID 68 (N): H 7.009 7.009 8.318 -1.309 RESID 69 (I): N 123.325 123.325 123.585 -0.260 RESID 69 (I): C 174.394 174.394 175.370 -0.976 RESID 69 (I): CA 60.107 60.107 61.667 -1.560 RESID 69 (I): CB 38.267 38.267 38.316 -0.049 RESID 69 (I): H 7.150 7.150 8.221 -1.071 RESID 70 (R): N 126.722 126.722 127.904 -1.182 RESID 70 (R): C 174.590 174.590 174.356 0.234 RESID 70 (R): CA 53.247 53.247 54.681 -1.434 RESID 70 (R): CB 32.372 32.372 35.079 -2.707 RESID 70 (R): H 8.902 8.902 9.138 -0.236 RESID 71 (I): N 119.978 119.978 120.032 -0.054 RESID 71 (I): C 175.583 175.583 175.955 -0.372 RESID 71 (I): CA 59.824 59.824 59.812 0.012 RESID 71 (I): CB 37.760 37.760 40.411 -2.651 RESID 71 (I): H 7.491 7.491 8.895 -1.404 RESID 72 (K): N 128.530 128.530 124.571 3.959 RESID 72 (K): C 177.703 177.703 176.531 1.172 RESID 72 (K): CA 57.201 57.201 55.537 1.664 RESID 72 (K): CB 31.485 31.485 31.433 0.052 RESID 72 (K): H 8.523 8.523 8.522 0.001 RESID 73 (G): N 113.806 113.806 110.105 3.701 RESID 73 (G): C 173.781 173.781 173.081 0.700 RESID 73 (G): CA 45.822 45.822 45.104 0.718 RESID 73 (G): H 8.791 8.791 8.413 0.378 RESID 74 (L): N 120.490 120.490 118.439 2.051 RESID 74 (L): C 175.840 175.840 173.573 2.267 RESID 74 (L): CA 53.691 53.691 54.425 -0.734 RESID 74 (L): CB 44.161 44.161 45.369 -1.208 RESID 74 (L): H 7.393 7.393 7.289 0.104 RESID 75 (S): N 120.038 120.038 115.783 4.255 RESID 75 (S): C 173.205 173.205 173.224 -0.019 RESID 75 (S): CA 57.887 57.887 57.972 -0.085 RESID 75 (S): CB 63.049 63.049 64.995 -1.946 RESID 75 (S): H 8.917 8.917 8.162 0.755 RESID 76 (F): N 119.586 119.586 118.415 1.171 RESID 76 (F): C 173.536 173.536 173.813 -0.277 RESID 76 (F): CA 55.426 55.426 55.957 -0.531 RESID 76 (F): CB 42.006 42.006 42.587 -0.581 RESID 76 (F): H 8.003 8.003 8.254 -0.251 RESID 77 (S): N 114.943 114.943 116.942 -1.999 RESID 77 (S): C 173.438 173.438 172.782 0.656 RESID 77 (S): CA 56.152 56.152 57.081 -0.929 RESID 77 (S): CB 65.204 65.204 65.627 -0.423 RESID 77 (S): H 8.907 8.907 8.801 0.106 RESID 78 (V): N 124.791 124.791 124.670 0.121 RESID 78 (V): CA 62.044 62.044 60.716 1.328 RESID 78 (V): CB 32.182 32.182 34.483 -2.301 RESID 78 (V): H 8.892 8.892 8.403 0.489 RESID 79 (K): N 129.667 129.667 129.595 0.072 RESID 79 (K): CA 56.192 56.192 54.551 1.641 RESID 79 (K): CB 32.372 32.372 34.444 -2.072 RESID 79 (K): H 9.049 9.049 8.939 0.110 RESID 82 (G): N 117.263 117.263 114.531 2.732 RESID 82 (G): C 171.710 171.710 174.490 -2.780 RESID 82 (G): CA 43.925 43.925 46.731 -2.807 RESID 82 (G): H 8.044 8.044 8.489 -0.445 RESID 83 (E): N 117.203 117.203 120.227 -3.024 RESID 83 (E): C 178.695 178.695 177.879 0.816 RESID 83 (E): CA 58.977 58.977 57.423 1.554 RESID 83 (E): CB 29.837 29.837 29.822 0.015 RESID 83 (E): H 8.296 8.296 8.528 -0.232 RESID 84 (R): N 113.818 113.818 120.035 -6.217 RESID 84 (R): C 175.877 175.877 175.504 0.373 RESID 84 (R): CA 53.731 53.731 55.427 -1.696 RESID 84 (R): CB 31.295 31.295 29.454 1.841 RESID 84 (R): H 8.342 8.342 8.025 0.317 RESID 85 (K): N 119.354 119.354 120.429 -1.075 RESID 85 (K): C 174.516 174.516 174.216 0.300 RESID 85 (K): CA 54.740 54.740 55.457 -0.717 RESID 85 (K): CB 34.844 34.844 35.401 -0.557 RESID 85 (K): H 6.822 6.822 7.570 -0.748 RESID 86 (C): N 125.928 125.928 124.578 1.350 RESID 86 (C): C 171.600 171.600 173.098 -1.498 RESID 86 (C): CA 55.627 55.627 58.106 -2.479 RESID 86 (C): CB 30.344 30.344 30.271 0.073 RESID 86 (C): H 9.084 9.084 9.353 -0.269 RESID 87 (V): N 126.612 126.612 126.420 0.192 RESID 87 (V): C 174.431 174.431 174.534 -0.103 RESID 87 (V): CA 61.317 61.317 62.310 -0.993 RESID 87 (V): CB 33.196 33.196 32.087 1.109 RESID 87 (V): H 8.705 8.705 9.051 -0.346 RESID 88 (L): N 127.748 127.748 122.758 4.990 RESID 88 (L): C 175.227 175.227 174.618 0.609 RESID 88 (L): CA 52.520 52.520 52.729 -0.209 RESID 88 (L): CB 44.605 44.605 46.309 -1.704 RESID 88 (L): H 9.417 9.417 8.657 0.760 RESID 89 (F): N 120.981 120.981 118.557 2.424 RESID 89 (F): C 176.906 176.906 176.208 0.698 RESID 89 (F): CA 55.587 55.587 55.944 -0.357 RESID 89 (F): CB 38.901 38.901 41.308 -2.407 RESID 89 (F): H 8.937 8.937 8.416 0.521 RESID 90 (I): N 119.928 119.928 118.269 1.659 RESID 90 (I): C 173.781 173.781 174.905 -1.124 RESID 90 (I): CA 58.654 58.654 59.862 -1.208 RESID 90 (I): CB 40.612 40.612 39.931 0.681 RESID 90 (I): H 9.230 9.230 9.087 0.143 RESID 91 (E): N 124.339 124.339 124.733 -0.394 RESID 91 (E): C 175.607 175.607 175.420 0.187 RESID 91 (E): CA 54.619 54.619 54.491 0.128 RESID 91 (E): CB 29.837 29.837 33.248 -3.411 RESID 91 (E): H 8.175 8.175 9.015 -0.840 RESID 92 (W): N 127.516 127.516 124.682 2.834 RESID 92 (W): C 175.203 175.203 176.266 -1.063 RESID 92 (W): CA 56.233 56.233 54.425 1.808 RESID 92 (W): CB 30.661 30.661 29.437 1.224 RESID 92 (W): H 9.306 9.306 8.491 0.815 RESID 93 (E): N 127.834 127.834 126.433 1.401 RESID 93 (E): C 175.668 175.668 176.061 -0.393 RESID 93 (E): CA 56.878 56.878 57.301 -0.423 RESID 93 (E): CB 26.034 26.034 28.514 -2.480 RESID 93 (E): H 8.796 8.796 9.157 -0.361 RESID 94 (K): N 108.931 108.931 113.136 -4.205 RESID 94 (K): C 175.423 175.423 175.971 -0.548 RESID 94 (K): CA 57.443 57.443 57.714 -0.271 RESID 94 (K): CB 28.633 28.633 31.296 -2.663 RESID 94 (K): H 8.498 8.498 8.596 -0.098 RESID 95 (K): N 121.737 121.737 120.566 1.171 RESID 95 (K): C 174.443 174.443 175.201 -0.758 RESID 95 (K): CA 54.417 54.417 56.529 -2.112 RESID 95 (K): CB 34.464 34.464 33.970 0.494 RESID 95 (K): H 7.761 7.761 7.553 0.208 RESID 96 (T): N 116.067 116.067 116.453 -0.386 RESID 96 (T): C 174.296 174.296 173.726 0.570 RESID 96 (T): CA 61.115 61.115 60.657 0.459 RESID 96 (T): CB 69.450 69.450 71.486 -2.036 RESID 96 (T): H 7.761 7.761 8.199 -0.438 RESID 97 (Y): N 124.229 124.229 124.250 -0.021 RESID 97 (Y): C 173.536 173.536 174.604 -1.068 RESID 97 (Y): CA 55.950 55.950 55.749 0.201 RESID 97 (Y): CB 41.182 41.182 41.612 -0.430 RESID 97 (Y): H 9.018 9.018 9.247 -0.229 RESID 98 (Q): N 123.435 123.435 122.096 1.339 RESID 98 (Q): C 173.266 173.266 174.493 -1.227 RESID 98 (Q): CA 55.143 55.143 56.064 -0.921 RESID 98 (Q): CB 29.013 29.013 29.120 -0.107 RESID 98 (Q): H 8.781 8.781 9.346 -0.565 RESID 99 (L): N 130.119 130.119 127.615 2.504 RESID 99 (L): C 173.867 173.867 174.252 -0.385 RESID 99 (L): CA 52.520 52.520 53.521 -1.001 RESID 99 (L): CB 44.605 44.605 45.687 -1.081 RESID 99 (L): H 9.104 9.104 8.888 0.216 RESID 100 (D): N 125.182 125.182 127.494 -2.312 RESID 100 (D): C 172.837 172.837 174.461 -1.624 RESID 100 (D): CA 51.754 51.754 53.662 -1.908 RESID 100 (D): CB 39.344 39.344 43.070 -3.726 RESID 100 (D): H 9.089 9.089 8.670 0.419 RESID 101 (L): N 121.174 121.174 126.656 -5.482 RESID 101 (L): C 174.529 174.529 175.028 -0.499 RESID 101 (L): CA 51.915 51.915 53.954 -2.039 RESID 101 (L): CB 43.908 43.908 46.487 -2.579 RESID 101 (L): H 8.458 8.458 9.282 -0.824 RESID 102 (F): N 119.464 119.464 121.945 -2.481 RESID 102 (F): C 176.293 176.293 174.613 1.680 RESID 102 (F): CA 54.054 54.054 55.557 -1.503 RESID 102 (F): CB 41.880 41.880 42.897 -1.017 RESID 102 (F): H 8.281 8.281 9.319 -1.038 RESID 103 (T): N 108.576 108.576 116.795 -8.219 RESID 103 (T): C 174.933 174.933 173.288 1.645 RESID 103 (T): CA 57.726 57.726 60.379 -2.653 RESID 103 (T): CB 71.288 71.288 69.790 1.498 RESID 103 (T): H 7.872 7.872 8.280 -0.408 RESID 104 (A): N 122.885 122.885 127.904 -5.019 RESID 104 (A): C 175.754 175.754 174.619 1.135 RESID 104 (A): CA 50.018 50.018 49.675 0.343 RESID 104 (A): CB 22.485 22.485 22.157 0.328 RESID 104 (A): H 8.660 8.660 9.127 -0.467 RESID 105 (L): N 120.881 120.881 118.844 2.037 RESID 105 (L): C 179.504 179.504 178.775 0.729 RESID 105 (L): CA 53.247 53.247 54.273 -1.026 RESID 105 (L): CB 41.753 41.753 44.239 -2.486 RESID 105 (L): H 8.226 8.226 8.217 0.009 RESID 106 (A): N 124.901 124.901 124.397 0.504 RESID 106 (A): C 181.269 181.269 179.289 1.980 RESID 106 (A): CA 56.313 56.313 54.837 1.476 RESID 106 (A): CB 17.224 17.224 18.865 -1.641 RESID 106 (A): H 8.392 8.392 8.626 -0.234 RESID 107 (E): N 116.409 116.409 116.056 0.353 RESID 107 (E): C 177.764 177.764 176.785 0.979 RESID 107 (E): CA 58.533 58.533 58.378 0.155 RESID 107 (E): CB 27.936 27.936 29.679 -1.743 RESID 107 (E): H 9.664 9.664 8.680 0.984 RESID 108 (E): N 116.189 116.189 117.737 -1.548 RESID 108 (E): CA 55.143 55.143 56.173 -1.030 RESID 108 (E): CB 29.837 29.837 28.841 0.996 RESID 108 (E): H 7.589 7.589 7.483 0.106 RESID 109 (K): N 119.928 119.928 121.783 -1.855 RESID 109 (K): CA 62.851 62.851 61.142 1.709 RESID 109 (K): CB 30.471 30.471 30.480 -0.009 RESID 109 (K): H 7.514 7.514 7.540 -0.026 RESID 111 (Y): N 114.930 114.930 119.065 -4.135 RESID 111 (Y): C 179.504 179.504 177.640 1.864 RESID 111 (Y): CA 59.017 59.017 61.684 -2.667 RESID 111 (Y): CB 35.668 35.668 37.681 -2.013 RESID 111 (Y): H 6.393 6.393 8.487 -2.094 RESID 112 (A): N 124.901 124.901 122.047 2.854 RESID 112 (A): C 179.173 179.173 179.724 -0.551 RESID 112 (A): CA 54.901 54.901 55.504 -0.603 RESID 112 (A): CB 18.112 18.112 18.042 0.070 RESID 112 (A): H 8.554 8.554 7.971 0.583 RESID 113 (I): N 119.464 119.464 119.434 0.030 RESID 113 (I): C 178.499 178.499 177.988 0.511 RESID 113 (I): CA 66.281 66.281 64.055 2.226 RESID 113 (I): CB 37.316 37.316 37.843 -0.527 RESID 113 (I): H 8.680 8.680 7.617 1.063 RESID 114 (F): N 122.922 122.922 121.417 1.505 RESID 114 (F): C 178.217 178.217 177.775 0.442 RESID 114 (F): CA 61.559 61.559 62.015 -0.456 RESID 114 (F): CB 39.471 39.471 38.740 0.731 RESID 114 (F): H 7.721 7.721 8.688 -0.967 RESID 115 (H): N 118.560 118.560 118.265 0.295 RESID 115 (H): C 177.286 177.286 176.641 0.645 RESID 115 (H): CA 59.380 59.380 59.309 0.071 RESID 115 (H): CB 31.865 31.865 30.387 1.478 RESID 115 (H): H 8.155 8.155 8.420 -0.265 RESID 116 (F): N 111.472 111.472 116.724 -5.252 RESID 116 (F): C 179.026 179.026 177.099 1.927 RESID 116 (F): CA 59.461 59.461 60.068 -0.607 RESID 116 (F): CB 37.189 37.189 38.857 -1.668 RESID 116 (F): H 8.564 8.564 8.019 0.545 RESID 117 (T): N 119.012 119.012 111.375 7.637 RESID 117 (T): C 172.935 172.935 175.224 -2.289 RESID 117 (T): CA 67.088 67.088 64.194 2.894 RESID 117 (T): CB 37.126 37.126 68.942 -31.816 RESID 117 (T): H 7.620 7.620 8.183 -0.563 RESID 118 (G): N 107.917 107.917 109.673 -1.756 RESID 118 (G): CA 44.167 44.167 42.218 1.949 RESID 118 (G): H 6.666 6.666 7.439 -0.773 RESID 121 (S): N 113.354 113.354 118.020 -4.666 RESID 121 (S): C 176.061 176.061 175.796 0.265 RESID 121 (S): CA 61.035 61.035 62.693 -1.658 RESID 121 (S): H 8.322 8.322 8.265 0.057 RESID 122 (Y): N 124.681 124.681 120.746 3.935 RESID 122 (Y): C 176.293 176.293 176.925 -0.632 RESID 122 (Y): CA 59.057 59.057 60.946 -1.889 RESID 122 (Y): CB 38.711 38.711 38.021 0.690 RESID 122 (Y): H 6.514 6.514 8.176 -1.662 RESID 123 (L): N 117.997 117.997 119.848 -1.851 RESID 123 (L): C 179.774 179.774 178.990 0.784 RESID 123 (L): CA 56.878 56.878 56.932 -0.054 RESID 123 (L): CB 39.978 39.978 41.104 -1.126 RESID 123 (L): H 7.428 7.428 7.254 0.174 RESID 124 (I): N 119.012 119.012 120.093 -1.081 RESID 124 (I): C 178.830 178.830 177.833 0.997 RESID 124 (I): CA 65.151 65.151 65.251 -0.100 RESID 124 (I): CB 37.063 37.063 37.351 -0.288 RESID 124 (I): H 8.453 8.453 8.504 -0.051 RESID 125 (R): N 121.174 121.174 120.394 0.780 RESID 125 (R): C 179.762 179.762 178.542 1.220 RESID 125 (R): CA 59.057 59.057 58.898 0.159 RESID 125 (R): CB 28.950 28.950 29.345 -0.395 RESID 125 (R): H 7.004 7.004 8.218 -1.214 RESID 126 (I): N 122.299 122.299 120.798 1.501 RESID 126 (I): C 178.352 178.352 177.778 0.574 RESID 126 (I): CA 62.205 62.205 64.556 -2.351 RESID 126 (I): CB 35.415 35.415 37.143 -1.728 RESID 126 (I): H 7.579 7.579 7.879 -0.300 RESID 127 (R): N 119.354 119.354 120.307 -0.953 RESID 127 (R): C 179.786 179.786 178.825 0.961 RESID 127 (R): CA 59.986 59.986 59.895 0.091 RESID 127 (R): CB 29.330 29.330 30.116 -0.786 RESID 127 (R): H 8.715 8.715 8.020 0.695 RESID 128 (A): N 122.873 122.873 120.462 2.411 RESID 128 (A): C 180.325 180.325 179.318 1.007 RESID 128 (A): CA 54.740 54.740 54.701 0.039 RESID 128 (A): CB 17.161 17.161 18.215 -1.054 RESID 128 (A): H 7.978 7.978 8.243 -0.265 RESID 129 (A): N 121.846 121.846 121.784 0.062 RESID 129 (A): C 181.539 181.539 179.900 1.639 RESID 129 (A): CA 54.498 54.498 54.777 -0.279 RESID 129 (A): CB 17.478 17.478 18.579 -1.101 RESID 129 (A): H 7.519 7.519 7.756 -0.237 RESID 130 (L): N 119.134 119.134 118.263 0.871 RESID 130 (L): C 179.909 179.909 178.971 0.938 RESID 130 (L): CA 56.999 56.999 57.042 -0.043 RESID 130 (L): CB 40.422 40.422 41.640 -1.218 RESID 130 (L): H 8.296 8.296 8.640 -0.344 RESID 131 (K): N 122.299 122.299 120.512 1.787 RESID 131 (K): C 180.289 180.289 179.482 0.807 RESID 131 (K): CA 59.017 59.017 59.737 -0.720 RESID 131 (K): CB 31.232 31.232 32.117 -0.885 RESID 131 (K): H 8.281 8.281 7.867 0.414 RESID 132 (K): N 118.743 118.743 118.422 0.321 RESID 132 (K): C 177.482 177.482 177.821 -0.339 RESID 132 (K): CA 58.492 58.492 58.397 0.095 RESID 132 (K): CB 31.232 31.232 32.127 -0.895 RESID 132 (K): H 7.317 7.317 7.674 -0.357 RESID 133 (K): N 117.093 117.093 117.202 -0.109 RESID 133 (K): C 174.614 174.614 176.118 -1.504 RESID 133 (K): CA 54.780 54.780 55.894 -1.114 RESID 133 (K): CB 32.182 32.182 33.009 -0.827 RESID 133 (K): H 7.327 7.327 7.620 -0.293 RESID 134 (N): N 113.012 113.012 115.689 -2.677 RESID 134 (N): C 173.965 173.965 173.405 0.560 RESID 134 (N): CA 54.296 54.296 54.416 -0.120 RESID 134 (N): CB 36.175 36.175 36.926 -0.751 RESID 134 (N): H 7.938 7.938 7.957 -0.019 RESID 135 (Y): N 115.725 115.725 119.399 -3.674 RESID 135 (Y): C 176.342 176.342 174.853 1.489 RESID 135 (Y): CA 55.668 55.668 57.005 -1.337 RESID 135 (Y): CB 41.563 41.563 40.261 1.302 RESID 135 (Y): H 7.741 7.741 8.430 -0.689 RESID 136 (K): N 122.641 122.641 124.779 -2.138 RESID 136 (K): C 173.475 173.475 174.504 -1.029 RESID 136 (K): CA 54.901 54.901 54.561 0.340 RESID 136 (K): CB 34.718 34.718 36.520 -1.802 RESID 136 (K): H 9.296 9.296 8.852 0.444 RESID 137 (L): N 127.284 127.284 123.478 3.806 RESID 137 (L): C 175.423 175.423 176.172 -0.749 RESID 137 (L): CA 53.126 53.126 53.210 -0.084 RESID 137 (L): CB 45.746 45.746 42.307 3.439 RESID 137 (L): H 8.776 8.776 8.588 0.188 RESID 138 (N): N 125.818 125.818 119.531 6.287 RESID 138 (N): C 174.933 174.933 175.404 -0.471 RESID 138 (N): CA 52.117 52.117 52.617 -0.500 RESID 138 (N): CB 37.506 37.506 42.396 -4.890 RESID 138 (N): H 8.811 8.811 8.244 0.567 RESID 139 (Q): N 116.861 116.861 119.804 -2.943 RESID 139 (Q): CA 56.838 56.838 58.598 -1.760 RESID 139 (Q): CB 25.717 25.717 28.712 -2.995 RESID 139 (Q): H 9.220 9.220 9.043 0.177 RESID 140 (Y): N 120.600 120.600 121.259 -0.659 RESID 140 (Y): CA 56.757 56.757 57.829 -1.072 RESID 140 (Y): CB 37.570 37.570 37.681 -0.111 RESID 140 (Y): H 8.549 8.549 8.608 -0.059 RESID 141 (G): N 105.986 105.986 108.315 -2.329 RESID 141 (G): CA 43.844 43.844 44.369 -0.525 RESID 141 (G): H 7.186 7.186 7.848 -0.662 RESID 142 (L): N 120.038 120.038 116.610 3.428 RESID 142 (L): C 173.340 173.340 175.866 -2.526 RESID 142 (L): CA 52.520 52.520 53.220 -0.700 RESID 142 (L): CB 44.351 44.351 43.462 0.889 RESID 142 (L): H 7.539 7.539 8.310 -0.771 RESID 143 (F): N 124.229 124.229 118.983 5.246 RESID 143 (F): C 173.977 173.977 175.147 -1.170 RESID 143 (F): CA 52.641 52.641 55.295 -2.654 RESID 143 (F): CB 44.668 44.668 40.767 3.901 RESID 143 (F): H 9.084 9.084 9.003 0.081 RESID 144 (K): N 127.858 127.858 122.868 4.990 RESID 144 (K): C 175.092 175.092 176.849 -1.757 RESID 144 (K): CA 58.856 58.856 54.470 4.386 RESID 144 (K): CB 38.584 38.584 34.794 3.790 RESID 144 (K): H 9.281 9.281 8.952 0.329 RESID 145 (N): N 128.188 128.188 126.395 1.793 RESID 145 (N): C 175.779 175.779 174.926 0.853 RESID 145 (N): CA 57.726 57.726 54.573 3.153 RESID 145 (N): CB 34.654 34.654 37.716 -3.062 RESID 145 (N): H 9.205 9.205 9.195 0.010 RESID 146 (Q): N 129.655 129.655 112.044 17.611 RESID 146 (Q): C 175.399 175.399 174.669 0.730 RESID 146 (Q): CA 58.815 58.815 57.136 1.679 RESID 146 (Q): CB 32.626 32.626 28.044 4.582 RESID 146 (Q): H 8.983 8.983 8.812 0.171 RESID 147 (T): N 117.936 117.936 115.589 2.347 RESID 147 (T): C 173.254 173.254 173.412 -0.158 RESID 147 (T): CA 61.721 61.721 61.371 0.350 RESID 147 (T): CB 70.274 70.274 69.766 0.508 RESID 147 (T): H 8.029 8.029 7.867 0.162 RESID 148 (L): N 130.681 130.681 131.667 -0.986 RESID 148 (L): CA 55.466 55.466 55.432 0.034 RESID 148 (L): CB 41.689 41.689 42.611 -0.922 RESID 148 (L): H 8.635 8.635 8.886 -0.251 RESID 149 (V): N 130.803 130.803 124.491 6.312 RESID 149 (V): CA 59.178 59.178 57.860 1.318 RESID 149 (V): CB 31.675 31.675 33.273 -1.598 RESID 149 (V): H 8.968 8.968 9.297 -0.329 RESID 151 (L): N 124.290 124.290 121.132 3.158 RESID 151 (L): CA 54.013 54.013 56.583 -2.570 RESID 151 (L): CB 44.098 44.098 40.987 3.111 RESID 151 (L): H 7.872 7.872 8.177 -0.305 RESID 153 (I): N 114.943 114.943 113.949 0.994 RESID 153 (I): C 175.877 175.877 174.871 1.006 RESID 153 (I): CA 58.694 58.694 58.956 -0.262 RESID 153 (I): CB 41.689 41.689 40.725 0.964 RESID 153 (I): H 7.125 7.125 7.785 -0.660 RESID 154 (T): N 111.766 111.766 113.277 -1.511 RESID 154 (T): C 174.945 174.945 174.494 0.451 RESID 154 (T): CA 62.124 62.124 62.798 -0.674 RESID 154 (T): CB 70.718 70.718 69.488 1.230 RESID 154 (T): H 9.286 9.286 8.414 0.872 RESID 155 (T): N 111.766 111.766 112.611 -0.845 RESID 155 (T): CA 58.936 58.936 60.395 -1.459 RESID 155 (T): CB 72.683 72.683 70.934 1.749 RESID 155 (T): H 7.645 7.645 7.317 0.328 RESID 157 (K): N 119.464 119.464 119.724 -0.260 RESID 157 (K): C 178.781 178.781 178.412 0.369 RESID 157 (K): CA 60.026 60.026 60.618 -0.592 RESID 157 (K): CB 31.422 31.422 31.813 -0.391 RESID 157 (K): H 8.175 8.175 8.448 -0.273 RESID 158 (E): N 118.340 118.340 117.494 0.846 RESID 158 (E): C 178.867 178.867 178.950 -0.083 RESID 158 (E): CA 58.492 58.492 58.858 -0.366 RESID 158 (E): CB 29.330 29.330 28.949 0.381 RESID 158 (E): H 7.519 7.519 8.311 -0.792 RESID 159 (L): N 120.710 120.710 122.116 -1.406 RESID 159 (L): C 176.526 176.526 178.343 -1.817 RESID 159 (L): CA 58.170 58.170 58.120 0.050 RESID 159 (L): CB 39.915 39.915 41.555 -1.640 RESID 159 (L): H 7.524 7.524 8.110 -0.586 RESID 160 (I): N 118.217 118.217 118.615 -0.398 RESID 160 (I): C 177.213 177.213 178.079 -0.866 RESID 160 (I): CA 65.030 65.030 65.520 -0.490 RESID 160 (I): CB 37.506 37.506 37.305 0.201 RESID 160 (I): H 7.741 7.741 8.339 -0.598 RESID 161 (K): N 118.450 118.450 120.089 -1.639 RESID 161 (K): C 180.999 180.999 179.887 1.112 RESID 161 (K): CA 58.815 58.815 59.550 -0.736 RESID 161 (K): CB 30.978 30.978 32.181 -1.203 RESID 161 (K): H 7.382 7.382 8.033 -0.651 RESID 162 (E): N 121.846 121.846 121.056 0.790 RESID 162 (E): C 178.818 178.818 178.395 0.423 RESID 162 (E): CA 58.049 58.049 58.552 -0.503 RESID 162 (E): CB 27.936 27.936 29.259 -1.323 RESID 162 (E): H 8.210 8.210 7.872 0.338 RESID 163 (L): N 116.751 116.751 115.465 1.286 RESID 163 (L): C 176.784 176.784 177.559 -0.775 RESID 163 (L): CA 55.022 55.022 55.535 -0.513 RESID 163 (L): CB 41.309 41.309 41.696 -0.387 RESID 163 (L): H 7.796 7.796 7.515 0.281 RESID 164 (G): N 104.849 104.849 105.341 -0.492 RESID 164 (G): C 174.492 174.492 174.556 -0.064 RESID 164 (G): CA 44.732 44.732 45.398 -0.666 RESID 164 (G): H 7.589 7.589 7.476 0.113 RESID 165 (F): N 118.902 118.902 119.284 -0.382 RESID 165 (F): CA 55.668 55.668 56.501 -0.833 RESID 165 (F): CB 40.485 40.485 42.028 -1.543 RESID 165 (F): H 7.251 7.251 8.051 -0.800 RESID 166 (T): N 117.093 117.093 116.922 0.171 RESID 166 (T): CA 62.245 62.245 60.901 1.344 RESID 166 (T): CB 69.323 69.323 69.231 0.092 RESID 166 (T): H 8.407 8.407 8.162 0.245 RESID 168 (R): N 127.431 127.431 121.240 6.191 RESID 168 (R): CA 52.238 52.238 54.439 -2.201 RESID 168 (R): CB 31.992 31.992 33.398 -1.406 RESID 168 (R): H 7.160 7.160 8.406 -1.246 RESID 171 (K): N 113.574 113.574 117.557 -3.983 RESID 171 (K): C 176.416 176.416 177.928 -1.512 RESID 171 (K): CA 57.605 57.605 58.565 -0.959 RESID 171 (K): CB 31.929 31.929 31.291 0.638 RESID 171 (K): H 8.210 8.210 8.356 -0.146 RESID 172 (K): N 117.313 117.313 118.740 -1.427 RESID 172 (K): C 175.717 175.717 176.645 -0.928 RESID 172 (K): CA 54.175 54.175 56.233 -2.058 RESID 172 (K): CB 31.612 31.612 32.657 -1.045 RESID 172 (K): H 7.761 7.761 7.486 0.275 RESID 173 (R): N 122.056 122.056 119.114 2.942 RESID 173 (R): C 172.850 172.850 174.982 -2.132 RESID 173 (R): CA 56.878 56.878 56.488 0.390 RESID 173 (R): CB 28.506 28.506 28.354 0.152 RESID 173 (R): H 6.885 6.885 7.482 -0.597 N HA C CA CB H RESID 3 (T): -0.039 ----- 0.510 0.195 0.227 0.313 RESID 4 (L): -0.562 ----- 0.144 -0.538 -2.527 -0.163 RESID 5 (I): -0.774 ----- 0.650 -0.766 -0.460 -0.293 RESID 6 (Q): 2.147 ----- 0.264 -0.801 0.356 -0.050 RESID 7 (G): 0.768 ----- -1.500 -0.214 ----- 0.625 RESID 8 (K): -1.334 ----- 0.544 0.645 -0.589 0.963 RESID 9 (K): 1.164 ----- 0.568 -0.249 -1.132 -0.543 RESID 10 (I): 0.568 ----- -0.205 -1.453 -1.827 -0.658 RESID 11 (V): 0.196 ----- -0.432 0.341 -0.986 -0.454 RESID 12 (N): -0.791 ----- 0.036 -0.216 -0.863 -0.596 RESID 13 (H): 0.576 ----- 0.117 -0.495 0.596 -0.560 RESID 14 (L): -3.030 ----- 0.821 -1.616 -0.413 -0.275 RESID 15 (R): 1.351 ----- -1.905 1.156 -1.301 -0.435 RESID 16 (S): -6.449 ----- 0.981 -3.102 0.096 -0.452 RESID 17 (R): 0.983 ----- 0.588 1.272 1.455 -0.571 RESID 18 (L): -3.448 ----- 2.239 0.320 -3.726 0.925 RESID 19 (A): -0.444 ----- -0.995 -0.715 0.586 -0.329 RESID 20 (F): -4.804 ----- -1.333 0.856 -0.885 -0.329 RESID 21 (E): -0.761 ----- -0.351 -0.008 -0.297 -1.411 RESID 22 (Y): -0.249 ----- 0.175 -1.010 -1.257 -0.362 RESID 23 (N): 2.622 ----- 0.311 -0.453 -1.368 -0.086 RESID 24 (G): 2.015 ----- -0.140 -0.094 ----- 0.337 RESID 25 (Q): 0.397 ----- -1.143 -1.007 0.352 -0.213 RESID 26 (L): -0.296 ----- -0.244 -0.433 -1.547 -0.212 RESID 27 (I): 3.585 ----- 0.794 -0.427 -2.212 -0.030 RESID 28 (K): -1.431 ----- 1.022 1.911 -1.325 -0.183 RESID 29 (I): 4.111 ----- 1.549 -0.204 -2.530 -0.720 RESID 30 (L): 7.112 ----- 0.721 1.273 -4.722 0.623 RESID 31 (S): 1.664 ----- 1.685 0.254 -1.229 -0.275 RESID 32 (K): -2.488 ----- -0.709 -0.982 -2.036 -0.200 RESID 33 (N): 3.641 ----- -2.116 -1.668 -3.095 0.064 RESID 34 (I): -0.087 ----- 1.407 0.120 -2.645 -0.345 RESID 35 (V): 3.615 ----- 0.817 -0.169 -0.954 0.532 RESID 36 (A): 1.120 ----- 1.106 0.645 -0.776 0.252 RESID 37 (V): -5.489 ----- -1.197 0.193 -1.747 -0.129 RESID 38 (G): -0.153 ----- -2.174 -0.119 ----- -0.629 RESID 39 (S): 1.416 ----- -0.861 -0.225 -0.846 0.837 RESID 40 (L): -0.422 ----- 1.774 -0.446 -0.048 0.872 RESID 41 (R): 4.275 ----- -0.778 0.374 -1.466 -0.546 RESID 42 (R): -2.434 ----- -3.118 0.195 -1.818 -0.721 RESID 43 (E): -3.584 ----- 0.826 -0.563 -1.796 -0.450 RESID 44 (E): -2.786 ----- -1.379 -0.858 -1.712 -1.417 RESID 45 (K): 0.426 ----- 1.969 2.160 -1.619 -0.251 RESID 46 (M): -2.853 ----- ----- -1.491 -2.048 -0.080 RESID 47 (L): -1.214 ----- ----- -0.935 -0.547 0.329 RESID 49 (D): -1.742 ----- -1.299 -1.532 -1.435 0.186 RESID 50 (V): 1.377 ----- -0.987 1.435 -0.252 -0.530 RESID 51 (D): 0.806 ----- -0.835 -0.771 -0.657 -0.050 RESID 52 (L): 1.506 ----- -0.658 -0.813 -2.913 -0.186 RESID 53 (L): -0.213 ----- ----- 1.844 -2.600 0.247 RESID 54 (I): -5.273 ----- ----- -3.900 -7.868 -0.405 RESID 58 (E): -1.893 ----- ----- -1.257 -1.672 -0.747 RESID 61 (L): -3.958 ----- 0.153 -2.587 -0.676 -0.470 RESID 62 (L): 0.495 ----- -0.905 0.438 -1.160 -0.789 RESID 63 (K): -0.978 ----- -1.677 -1.249 -1.838 0.239 RESID 64 (H): -0.057 ----- ----- 0.874 2.122 0.039 RESID 65 (V): -0.559 ----- ----- 3.667 -2.553 -0.392 RESID 68 (N): -5.841 ----- 0.951 -1.320 0.913 -1.309 RESID 69 (I): -0.260 ----- -0.976 -1.560 -0.049 -1.071 RESID 70 (R): -1.182 ----- 0.234 -1.434 -2.707 -0.236 RESID 71 (I): -0.054 ----- -0.372 0.012 -2.651 -1.404 RESID 72 (K): 3.959 ----- 1.172 1.664 0.052 0.001 RESID 73 (G): 3.701 ----- 0.700 0.718 ----- 0.378 RESID 74 (L): 2.051 ----- 2.267 -0.734 -1.208 0.104 RESID 75 (S): 4.255 ----- -0.019 -0.085 -1.946 0.755 RESID 76 (F): 1.171 ----- -0.277 -0.531 -0.581 -0.251 RESID 77 (S): -1.999 ----- 0.656 -0.929 -0.423 0.106 RESID 78 (V): 0.121 ----- ----- 1.328 -2.301 0.489 RESID 79 (K): 0.072 ----- ----- 1.641 -2.072 0.110 RESID 82 (G): 2.732 ----- -2.780 -2.807 ----- -0.445 RESID 83 (E): -3.024 ----- 0.816 1.554 0.015 -0.232 RESID 84 (R): -6.217 ----- 0.373 -1.696 1.841 0.317 RESID 85 (K): -1.075 ----- 0.300 -0.717 -0.557 -0.748 RESID 86 (C): 1.350 ----- -1.498 -2.479 0.073 -0.269 RESID 87 (V): 0.192 ----- -0.103 -0.993 1.109 -0.346 RESID 88 (L): 4.990 ----- 0.609 -0.209 -1.704 0.760 RESID 89 (F): 2.424 ----- 0.698 -0.357 -2.407 0.521 RESID 90 (I): 1.659 ----- -1.124 -1.208 0.681 0.143 RESID 91 (E): -0.394 ----- 0.187 0.128 -3.411 -0.840 RESID 92 (W): 2.834 ----- -1.063 1.808 1.224 0.815 RESID 93 (E): 1.401 ----- -0.393 -0.423 -2.480 -0.361 RESID 94 (K): -4.205 ----- -0.548 -0.271 -2.663 -0.098 RESID 95 (K): 1.171 ----- -0.758 -2.112 0.494 0.208 RESID 96 (T): -0.386 ----- 0.570 0.459 -2.036 -0.438 RESID 97 (Y): -0.021 ----- -1.068 0.201 -0.430 -0.229 RESID 98 (Q): 1.339 ----- -1.227 -0.921 -0.107 -0.565 RESID 99 (L): 2.504 ----- -0.385 -1.001 -1.081 0.216 RESID 100 (D): -2.312 ----- -1.624 -1.908 -3.726 0.419 RESID 101 (L): -5.482 ----- -0.499 -2.039 -2.579 -0.824 RESID 102 (F): -2.481 ----- 1.680 -1.503 -1.017 -1.038 RESID 103 (T): -8.219 ----- 1.645 -2.653 1.498 -0.408 RESID 104 (A): -5.019 ----- 1.135 0.343 0.328 -0.467 RESID 105 (L): 2.037 ----- 0.729 -1.026 -2.486 0.009 RESID 106 (A): 0.504 ----- 1.980 1.476 -1.641 -0.234 RESID 107 (E): 0.353 ----- 0.979 0.155 -1.743 0.984 RESID 108 (E): -1.548 ----- ----- -1.030 0.996 0.106 RESID 109 (K): -1.855 ----- ----- 1.709 -0.009 -0.026 RESID 111 (Y): -4.135 ----- 1.864 -2.667 -2.013 -2.094 RESID 112 (A): 2.854 ----- -0.551 -0.603 0.070 0.583 RESID 113 (I): 0.030 ----- 0.511 2.226 -0.527 1.063 RESID 114 (F): 1.505 ----- 0.442 -0.456 0.731 -0.967 RESID 115 (H): 0.295 ----- 0.645 0.071 1.478 -0.265 RESID 116 (F): -5.252 ----- 1.927 -0.607 -1.668 0.545 RESID 117 (T): 7.637 ----- -2.289 2.894 -31.816 -0.563 RESID 118 (G): -1.756 ----- ----- 1.949 ----- -0.773 RESID 121 (S): -4.666 ----- 0.265 -1.658 ----- 0.057 RESID 122 (Y): 3.935 ----- -0.632 -1.889 0.690 -1.662 RESID 123 (L): -1.851 ----- 0.784 -0.054 -1.126 0.174 RESID 124 (I): -1.081 ----- 0.997 -0.100 -0.288 -0.051 RESID 125 (R): 0.780 ----- 1.220 0.159 -0.395 -1.214 RESID 126 (I): 1.501 ----- 0.574 -2.351 -1.728 -0.300 RESID 127 (R): -0.953 ----- 0.961 0.091 -0.786 0.695 RESID 128 (A): 2.411 ----- 1.007 0.039 -1.054 -0.265 RESID 129 (A): 0.062 ----- 1.639 -0.279 -1.101 -0.237 RESID 130 (L): 0.871 ----- 0.938 -0.043 -1.218 -0.344 RESID 131 (K): 1.787 ----- 0.807 -0.720 -0.885 0.414 RESID 132 (K): 0.321 ----- -0.339 0.095 -0.895 -0.357 RESID 133 (K): -0.109 ----- -1.504 -1.114 -0.827 -0.293 RESID 134 (N): -2.677 ----- 0.560 -0.120 -0.751 -0.019 RESID 135 (Y): -3.674 ----- 1.489 -1.337 1.302 -0.689 RESID 136 (K): -2.138 ----- -1.029 0.340 -1.802 0.444 RESID 137 (L): 3.806 ----- -0.749 -0.084 3.439 0.188 RESID 138 (N): 6.287 ----- -0.471 -0.500 -4.890 0.567 RESID 139 (Q): -2.943 ----- ----- -1.760 -2.995 0.177 RESID 140 (Y): -0.659 ----- ----- -1.072 -0.111 -0.059 RESID 141 (G): -2.329 ----- ----- -0.525 ----- -0.662 RESID 142 (L): 3.428 ----- -2.526 -0.700 0.889 -0.771 RESID 143 (F): 5.246 ----- -1.170 -2.654 3.901 0.081 RESID 144 (K): 4.990 ----- -1.757 4.386 3.790 0.329 RESID 145 (N): 1.793 ----- 0.853 3.153 -3.062 0.010 RESID 146 (Q): 17.611 ----- 0.730 1.679 4.582 0.171 RESID 147 (T): 2.347 ----- -0.158 0.350 0.508 0.162 RESID 148 (L): -0.986 ----- ----- 0.034 -0.922 -0.251 RESID 149 (V): 6.312 ----- ----- 1.318 -1.598 -0.329 RESID 151 (L): 3.158 ----- ----- -2.570 3.111 -0.305 RESID 153 (I): 0.994 ----- 1.006 -0.262 0.964 -0.660 RESID 154 (T): -1.511 ----- 0.451 -0.674 1.230 0.872 RESID 155 (T): -0.845 ----- ----- -1.459 1.749 0.328 RESID 157 (K): -0.260 ----- 0.369 -0.592 -0.391 -0.273 RESID 158 (E): 0.846 ----- -0.083 -0.366 0.381 -0.792 RESID 159 (L): -1.406 ----- -1.817 0.050 -1.640 -0.586 RESID 160 (I): -0.398 ----- -0.866 -0.490 0.201 -0.598 RESID 161 (K): -1.639 ----- 1.112 -0.736 -1.203 -0.651 RESID 162 (E): 0.790 ----- 0.423 -0.503 -1.323 0.338 RESID 163 (L): 1.286 ----- -0.775 -0.513 -0.387 0.281 RESID 164 (G): -0.492 ----- -0.064 -0.666 ----- 0.113 RESID 165 (F): -0.382 ----- ----- -0.833 -1.543 -0.800 RESID 166 (T): 0.171 ----- ----- 1.344 0.092 0.245 RESID 168 (R): 6.191 ----- ----- -2.201 -1.406 -1.246 RESID 171 (K): -3.983 ----- -1.512 -0.959 0.638 -0.146 RESID 172 (K): -1.427 ----- -0.928 -2.058 -1.045 0.275 RESID 173 (R): 2.942 ----- -2.132 0.390 0.152 -0.597 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 153 Average Difference: -0.129 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 131 Average Difference: 0.021 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 153 Average Difference: 0.307 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 144 Average Difference: 1.048 +/- 3.080 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 153 Average Difference: 0.170 +/- 0.558 ppm