For BMRB entry 18935: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 120.797 -0.860 RESID 2 (L): C 175.307 175.307 175.718 -0.411 RESID 2 (L): CA 54.292 54.292 53.849 0.443 RESID 2 (L): CB 42.684 42.684 43.905 -1.221 RESID 2 (L): H 9.251 9.251 7.847 1.404 RESID 3 (T): N 111.335 111.335 114.427 -3.092 RESID 3 (T): C 175.854 175.854 175.557 0.297 RESID 3 (T): CA 60.540 60.540 60.656 -0.116 RESID 3 (T): CB 70.782 70.782 70.131 0.651 RESID 3 (T): H 8.677 8.677 8.224 0.453 RESID 4 (L): N 120.988 120.988 123.418 -2.430 RESID 4 (L): C 178.391 178.391 178.252 0.139 RESID 4 (L): CA 58.064 58.064 58.235 -0.171 RESID 4 (L): CB 39.261 39.261 41.839 -2.578 RESID 4 (L): H 7.746 7.746 8.019 -0.273 RESID 5 (I): N 114.236 114.236 114.498 -0.262 RESID 5 (I): C 178.339 178.339 177.807 0.532 RESID 5 (I): CA 63.582 63.582 64.687 -1.105 RESID 5 (I): CB 36.799 36.799 36.879 -0.080 RESID 5 (I): H 7.821 7.821 7.908 -0.087 RESID 6 (Q): N 120.399 120.399 120.992 -0.593 RESID 6 (Q): C 178.783 178.783 178.477 0.306 RESID 6 (Q): CA 58.220 58.220 59.268 -1.048 RESID 6 (Q): CB 28.115 28.115 27.915 0.201 RESID 6 (Q): H 7.810 7.810 8.039 -0.229 RESID 7 (G): N 106.277 106.277 105.429 0.848 RESID 7 (G): C 174.554 174.554 175.859 -1.305 RESID 7 (G): CA 46.934 46.934 47.016 -0.082 RESID 7 (G): H 8.733 8.733 8.156 0.577 RESID 8 (K): N 119.991 119.991 121.265 -1.274 RESID 8 (K): C 179.433 179.433 177.904 1.529 RESID 8 (K): CA 59.892 59.892 58.054 1.838 RESID 8 (K): CB 31.332 31.332 32.078 -0.746 RESID 8 (K): H 8.688 8.688 7.056 1.632 RESID 9 (K): N 119.175 119.175 120.711 -1.536 RESID 9 (K): CA 59.382 59.382 60.001 -0.619 RESID 9 (K): CB 31.435 31.435 32.402 -0.967 RESID 9 (K): H 8.015 8.015 7.841 0.174 RESID 10 (I): N 120.308 120.308 116.318 3.990 RESID 10 (I): C 177.766 177.766 177.576 0.190 RESID 10 (I): CA 64.676 64.676 64.890 -0.214 RESID 10 (I): CB 36.313 36.313 37.087 -0.774 RESID 10 (I): H 7.967 7.967 7.973 -0.006 RESID 11 (V): N 119.130 119.130 121.314 -2.184 RESID 11 (V): C 176.606 176.606 178.000 -1.394 RESID 11 (V): CA 67.640 67.640 67.026 0.614 RESID 11 (V): CB 30.209 30.209 31.112 -0.903 RESID 11 (V): H 8.128 8.128 7.618 0.510 RESID 12 (N): N 115.822 115.822 117.195 -1.373 RESID 12 (N): C 177.375 177.375 177.220 0.155 RESID 12 (N): CA 55.970 55.970 56.290 -0.320 RESID 12 (N): CB 37.563 37.563 38.325 -0.762 RESID 12 (N): H 8.203 8.203 7.952 0.251 RESID 13 (H): N 117.659 117.659 118.443 -0.784 RESID 13 (H): C 177.287 177.287 178.220 -0.933 RESID 13 (H): CA 58.687 58.687 59.876 -1.189 RESID 13 (H): CB 30.021 30.021 30.361 -0.340 RESID 13 (H): H 7.861 7.861 7.781 0.080 RESID 14 (L): N 115.595 115.595 120.045 -4.450 RESID 14 (L): C 179.092 179.092 178.575 0.517 RESID 14 (L): CA 56.641 56.641 58.084 -1.443 RESID 14 (L): CB 41.020 41.020 41.665 -0.645 RESID 14 (L): H 8.376 8.376 9.000 -0.624 RESID 15 (R): N 115.006 115.006 116.327 -1.321 RESID 15 (R): C 176.265 176.265 177.905 -1.640 RESID 15 (R): CA 59.884 59.884 58.205 1.679 RESID 15 (R): CB 29.072 29.072 29.711 -0.639 RESID 15 (R): H 8.074 8.074 8.392 -0.318 RESID 16 (S): N 107.778 107.778 114.354 -6.576 RESID 16 (S): C 176.009 176.009 174.200 1.809 RESID 16 (S): CA 57.244 57.244 59.505 -2.260 RESID 16 (S): CB 63.525 63.525 64.372 -0.847 RESID 16 (S): H 7.136 7.136 8.017 -0.881 RESID 17 (R): N 121.532 121.532 119.165 2.367 RESID 17 (R): C 174.482 174.482 175.759 -1.277 RESID 17 (R): CA 56.322 56.322 54.937 1.385 RESID 17 (R): CB 31.830 31.830 31.194 0.636 RESID 17 (R): H 7.913 7.913 7.333 0.580 RESID 18 (L): N 121.305 121.305 120.682 0.623 RESID 18 (L): C 176.283 176.283 175.839 0.444 RESID 18 (L): CA 54.698 54.698 55.236 -0.538 RESID 18 (L): CB 43.055 43.055 43.026 0.029 RESID 18 (L): H 8.812 8.812 7.541 1.271 RESID 19 (A): N 125.293 125.293 122.237 3.056 RESID 19 (A): C 173.780 173.780 175.200 -1.420 RESID 19 (A): CA 50.802 50.802 51.847 -1.045 RESID 19 (A): CB 22.853 22.853 22.068 0.785 RESID 19 (A): H 8.790 8.790 7.965 0.825 RESID 20 (F): N 113.117 113.117 115.502 -2.385 RESID 20 (F): C 172.708 172.708 172.676 0.032 RESID 20 (F): CA 55.598 55.598 56.767 -1.169 RESID 20 (F): CB 41.725 41.725 41.884 -0.159 RESID 20 (F): H 8.925 8.925 8.966 -0.041 RESID 21 (E): N 121.532 121.532 122.032 -0.500 RESID 21 (E): C 174.830 174.830 175.037 -0.207 RESID 21 (E): CA 54.963 54.963 55.308 -0.345 RESID 21 (E): CB 30.343 30.343 30.666 -0.323 RESID 21 (E): H 7.972 7.972 8.889 -0.917 RESID 22 (Y): N 125.339 125.339 126.899 -1.560 RESID 22 (Y): C 174.864 174.864 175.368 -0.504 RESID 22 (Y): CA 55.288 55.288 57.115 -1.827 RESID 22 (Y): CB 39.859 39.859 40.796 -0.937 RESID 22 (Y): H 9.016 9.016 8.043 0.973 RESID 23 (N): N 127.024 127.024 127.269 -0.245 RESID 23 (N): C 175.410 175.410 174.979 0.431 RESID 23 (N): CA 53.054 53.054 53.588 -0.534 RESID 23 (N): CB 36.261 36.261 36.676 -0.415 RESID 23 (N): H 9.181 9.181 9.373 -0.192 RESID 24 (G): N 102.755 102.755 102.539 0.216 RESID 24 (G): C 173.626 173.626 174.413 -0.787 RESID 24 (G): CA 44.935 44.935 45.060 -0.125 RESID 24 (G): H 8.666 8.666 8.484 0.182 RESID 25 (Q): N 118.722 118.722 120.230 -1.508 RESID 25 (Q): C 173.657 173.657 174.814 -1.157 RESID 25 (Q): CA 53.233 53.233 54.892 -1.659 RESID 25 (Q): CB 30.805 30.805 30.410 0.395 RESID 25 (Q): H 7.708 7.708 7.930 -0.222 RESID 26 (L): N 123.526 123.526 121.422 2.104 RESID 26 (L): C 175.842 175.842 176.330 -0.488 RESID 26 (L): CA 53.986 53.986 53.781 0.205 RESID 26 (L): CB 40.807 40.807 43.519 -2.712 RESID 26 (L): H 8.543 8.543 8.358 0.185 RESID 27 (I): N 129.462 129.462 123.838 5.624 RESID 27 (I): C 175.085 175.085 174.433 0.652 RESID 27 (I): CA 58.973 58.973 59.302 -0.329 RESID 27 (I): CB 35.552 35.552 39.035 -3.482 RESID 27 (I): H 8.989 8.989 8.952 0.037 RESID 28 (K): N 125.157 125.157 126.592 -1.435 RESID 28 (K): C 176.725 176.725 175.480 1.245 RESID 28 (K): CA 56.810 56.810 56.047 0.763 RESID 28 (K): CB 31.817 31.817 33.225 -1.409 RESID 28 (K): H 8.311 8.311 8.431 -0.120 RESID 29 (I): N 125.565 125.565 119.110 6.455 RESID 29 (I): C 175.685 175.685 174.564 1.121 RESID 29 (I): CA 60.405 60.405 60.061 0.344 RESID 29 (I): CB 37.031 37.031 39.655 -2.624 RESID 29 (I): H 8.209 8.209 7.930 0.279 RESID 30 (L): N 127.831 127.831 123.272 4.559 RESID 30 (L): C 178.794 178.794 178.232 0.562 RESID 30 (L): CA 54.443 54.443 54.006 0.437 RESID 30 (L): CB 40.836 40.836 44.657 -3.821 RESID 30 (L): H 9.027 9.027 8.385 0.642 RESID 31 (S): N 116.864 116.864 120.508 -3.644 RESID 31 (S): C 177.464 177.464 176.757 0.707 RESID 31 (S): CA 61.180 61.180 61.703 -0.523 RESID 31 (S): CB 62.105 62.105 62.785 -0.680 RESID 31 (S): H 8.887 8.887 8.832 0.055 RESID 32 (K): N 114.825 114.825 120.723 -5.898 RESID 32 (K): C 176.243 176.243 176.882 -0.639 RESID 32 (K): CA 57.292 57.292 58.242 -0.950 RESID 32 (K): CB 30.266 30.266 32.051 -1.785 RESID 32 (K): H 8.290 8.290 8.281 0.009 RESID 33 (N): N 117.564 117.564 114.771 2.793 RESID 33 (N): C 172.253 172.253 174.044 -1.791 RESID 33 (N): CA 52.091 52.091 52.723 -0.632 RESID 33 (N): CB 38.339 38.339 39.676 -1.337 RESID 33 (N): H 8.051 8.051 7.886 0.165 RESID 34 (I): N 118.949 118.949 121.576 -2.627 RESID 34 (I): C 175.343 175.343 173.754 1.589 RESID 34 (I): CA 60.553 60.553 60.939 -0.386 RESID 34 (I): CB 38.867 38.867 41.179 -2.312 RESID 34 (I): H 7.670 7.670 8.201 -0.531 RESID 35 (V): N 128.355 128.355 127.483 0.872 RESID 35 (V): C 175.543 175.543 174.322 1.221 RESID 35 (V): CA 60.014 60.014 60.335 -0.321 RESID 35 (V): CB 34.231 34.231 35.743 -1.512 RESID 35 (V): H 9.698 9.698 9.207 0.491 RESID 36 (A): N 129.553 129.553 130.734 -1.181 RESID 36 (A): C 177.015 177.015 176.372 0.643 RESID 36 (A): CA 52.396 52.396 51.673 0.723 RESID 36 (A): CB 17.622 17.622 18.753 -1.131 RESID 36 (A): H 8.917 8.917 8.436 0.481 RESID 37 (V): N 115.006 115.006 123.863 -8.857 RESID 37 (V): C 174.649 174.649 176.082 -1.433 RESID 37 (V): CA 59.321 59.321 60.846 -1.525 RESID 37 (V): CB 32.386 32.386 33.543 -1.157 RESID 37 (V): H 8.214 8.214 7.909 0.305 RESID 38 (G): N 109.387 109.387 111.963 -2.576 RESID 38 (G): C 174.152 174.152 175.310 -1.158 RESID 38 (G): CA 45.497 45.497 45.312 0.185 RESID 38 (G): H 8.677 8.677 8.566 0.111 RESID 39 (S): N 116.776 116.776 119.051 -2.275 RESID 39 (S): C 175.129 175.129 176.636 -1.507 RESID 39 (S): CA 60.036 60.036 61.332 -1.296 RESID 39 (S): CB 61.522 61.522 62.976 -1.454 RESID 39 (S): H 9.705 9.705 8.556 1.149 RESID 40 (L): N 113.696 113.696 119.046 -5.350 RESID 40 (L): C 180.558 180.558 178.714 1.844 RESID 40 (L): CA 58.373 58.373 57.408 0.965 RESID 40 (L): CB 41.877 41.877 40.886 0.990 RESID 40 (L): H 7.311 7.311 8.330 -1.019 RESID 41 (R): N 121.162 121.162 117.572 3.590 RESID 41 (R): C 176.964 176.964 177.947 -0.983 RESID 41 (R): CA 58.451 58.451 57.012 1.439 RESID 41 (R): CB 28.205 28.205 30.760 -2.555 RESID 41 (R): H 6.999 6.999 7.640 -0.641 RESID 42 (R): N 111.109 111.109 117.549 -6.440 RESID 42 (R): C 172.564 172.564 175.540 -2.976 RESID 42 (R): CA 56.380 56.380 55.956 0.424 RESID 42 (R): CB 28.349 28.349 30.912 -2.563 RESID 42 (R): H 7.041 7.041 8.176 -1.135 RESID 43 (E): N 111.924 111.924 115.762 -3.838 RESID 43 (E): C 176.202 176.202 175.696 0.506 RESID 43 (E): CA 56.454 56.454 57.656 -1.202 RESID 43 (E): CB 25.301 25.301 26.966 -1.665 RESID 43 (E): H 7.757 7.757 8.005 -0.248 RESID 44 (E): N 117.861 117.861 118.985 -1.124 RESID 44 (E): C 175.197 175.197 176.982 -1.785 RESID 44 (E): CA 56.128 56.128 57.071 -0.943 RESID 44 (E): CB 28.559 28.559 30.524 -1.965 RESID 44 (E): H 7.461 7.461 7.806 -0.345 RESID 45 (K): N 115.051 115.051 117.737 -2.686 RESID 45 (K): C 177.733 177.733 175.457 2.276 RESID 45 (K): CA 59.055 59.055 56.917 2.138 RESID 45 (K): CB 32.027 32.027 34.035 -2.009 RESID 45 (K): H 8.123 8.123 8.490 -0.367 RESID 46 (M): N 114.009 114.009 120.089 -6.080 RESID 46 (M): C 174.067 174.067 174.458 -0.391 RESID 46 (M): CA 52.477 52.477 54.080 -1.603 RESID 46 (M): CB 33.974 33.974 34.080 -0.106 RESID 46 (M): H 7.767 7.767 7.543 0.224 RESID 47 (L): N 120.263 120.263 123.081 -2.818 RESID 47 (L): C 177.669 177.669 176.188 1.481 RESID 47 (L): CA 52.201 52.201 53.164 -0.963 RESID 47 (L): CB 42.908 42.908 43.506 -0.598 RESID 47 (L): H 9.481 9.481 8.021 1.460 RESID 48 (N): N 118.632 118.632 116.655 1.977 RESID 48 (N): C 174.715 174.715 174.717 -0.002 RESID 48 (N): CA 55.501 55.501 53.910 1.591 RESID 48 (N): CB 38.828 38.828 40.316 -1.488 RESID 48 (N): H 9.388 9.388 8.931 0.458 RESID 49 (D): N 115.867 115.867 116.625 -0.758 RESID 49 (D): C 174.111 174.111 174.311 -0.200 RESID 49 (D): CA 51.201 51.201 52.935 -1.734 RESID 49 (D): CB 40.077 40.077 43.398 -3.321 RESID 49 (D): H 7.670 7.670 7.566 0.104 RESID 50 (V): N 119.185 119.185 119.055 0.130 RESID 50 (V): C 172.333 172.333 174.636 -2.303 RESID 50 (V): CA 61.915 61.915 61.278 0.637 RESID 50 (V): CB 32.965 32.965 33.433 -0.468 RESID 50 (V): H 8.339 8.339 7.951 0.388 RESID 51 (D): N 124.704 124.704 126.476 -1.772 RESID 51 (D): C 173.725 173.725 174.850 -1.125 RESID 51 (D): CA 53.028 53.028 53.169 -0.141 RESID 51 (D): CB 43.829 43.829 44.445 -0.616 RESID 51 (D): H 8.984 8.984 8.154 0.830 RESID 52 (L): N 120.943 120.943 121.748 -0.805 RESID 52 (L): C 173.045 173.045 173.830 -0.785 RESID 52 (L): CA 52.871 52.871 54.280 -1.409 RESID 52 (L): CB 44.253 44.253 46.462 -2.209 RESID 52 (L): H 9.081 9.081 8.283 0.798 RESID 53 (L): N 123.027 123.027 126.891 -3.864 RESID 53 (L): C 173.750 173.750 174.633 -0.883 RESID 53 (L): CA 52.333 52.333 52.995 -0.662 RESID 53 (L): CB 45.008 45.008 44.907 0.100 RESID 53 (L): H 9.146 9.146 9.146 -0.000 RESID 54 (I): N 126.562 126.562 127.100 -0.538 RESID 54 (I): C 175.132 175.132 175.469 -0.337 RESID 54 (I): CA 58.598 58.598 59.777 -1.179 RESID 54 (I): CB 38.561 38.561 39.820 -1.259 RESID 54 (I): H 9.440 9.440 9.257 0.183 RESID 55 (I): N 126.879 126.879 127.369 -0.490 RESID 55 (I): C 175.655 175.655 175.551 0.104 RESID 55 (I): CA 57.561 57.561 60.069 -2.508 RESID 55 (I): CB 34.306 34.306 39.505 -5.199 RESID 55 (I): H 9.381 9.381 7.856 1.525 RESID 56 (V): N 128.936 128.936 123.366 5.570 RESID 56 (V): C 176.389 176.389 174.419 1.970 RESID 56 (V): CA 58.630 58.630 58.394 0.236 RESID 56 (V): CB 32.784 32.784 33.509 -0.725 RESID 56 (V): H 9.227 9.227 8.938 0.289 RESID 58 (E): N 112.423 112.423 119.089 -6.666 RESID 58 (E): C 175.946 175.946 176.643 -0.697 RESID 58 (E): CA 54.300 54.300 55.216 -0.916 RESID 58 (E): CB 32.097 32.097 31.777 0.320 RESID 58 (E): H 6.685 6.685 8.067 -1.382 RESID 59 (K): N 125.293 125.293 120.461 4.832 RESID 59 (K): C 179.248 179.248 176.312 2.936 RESID 59 (K): CA 59.774 59.774 57.029 2.745 RESID 59 (K): CB 31.077 31.077 32.204 -1.127 RESID 59 (K): H 9.108 9.108 8.591 0.517 RESID 60 (K): N 117.408 117.408 116.740 0.668 RESID 60 (K): C 177.198 177.198 177.876 -0.678 RESID 60 (K): CA 58.213 58.213 56.761 1.452 RESID 60 (K): CB 30.583 30.583 32.980 -2.397 RESID 60 (K): H 9.102 9.102 7.580 1.522 RESID 61 (L): N 114.779 114.779 121.196 -6.417 RESID 61 (L): C 178.790 178.790 178.623 0.167 RESID 61 (L): CA 55.024 55.024 57.355 -2.330 RESID 61 (L): CB 40.864 40.864 41.311 -0.447 RESID 61 (L): H 7.455 7.455 8.278 -0.823 RESID 62 (L): N 119.629 119.629 117.931 1.698 RESID 62 (L): C 177.762 177.762 177.042 0.720 RESID 62 (L): CA 58.198 58.198 57.580 0.618 RESID 62 (L): CB 40.731 40.731 41.956 -1.225 RESID 62 (L): H 7.714 7.714 7.548 0.166 RESID 63 (K): N 112.921 112.921 115.327 -2.406 RESID 63 (K): C 175.386 175.386 177.822 -2.436 RESID 63 (K): CA 57.356 57.356 56.616 0.740 RESID 63 (K): CB 30.963 30.963 33.112 -2.149 RESID 63 (K): H 7.751 7.751 8.234 -0.483 RESID 64 (H): N 112.468 112.468 117.605 -5.137 RESID 64 (H): C 176.081 176.081 176.521 -0.440 RESID 64 (H): CA 55.769 55.769 57.768 -1.999 RESID 64 (H): CB 32.370 32.370 31.503 0.867 RESID 64 (H): H 7.697 7.697 7.797 -0.100 RESID 65 (V): N 117.499 117.499 115.760 1.739 RESID 65 (V): C 174.301 174.301 175.799 -1.498 RESID 65 (V): CA 66.330 66.330 62.837 3.493 RESID 65 (V): CB 29.360 29.360 30.932 -1.572 RESID 65 (V): H 6.917 6.917 7.325 -0.408 RESID 66 (L): N 113.873 113.873 119.393 -5.520 RESID 66 (L): CA 57.850 57.850 56.832 1.018 RESID 66 (L): CB 36.058 36.058 39.409 -3.351 RESID 66 (L): H 9.102 9.102 7.965 1.137 RESID 68 (N): N 110.792 110.792 117.034 -6.242 RESID 68 (N): C 174.877 174.877 173.506 1.371 RESID 68 (N): CA 50.815 50.815 52.981 -2.166 RESID 68 (N): CB 40.311 40.311 41.512 -1.201 RESID 68 (N): H 7.234 7.234 8.404 -1.170 RESID 69 (I): N 122.348 122.348 124.641 -2.293 RESID 69 (I): CA 59.912 59.912 60.658 -0.747 RESID 69 (I): CB 38.038 38.038 40.436 -2.398 RESID 69 (I): H 7.428 7.428 8.640 -1.212 RESID 70 (R): N 125.701 125.701 125.405 0.296 RESID 70 (R): C 174.596 174.596 173.902 0.694 RESID 70 (R): CA 53.161 53.161 54.615 -1.454 RESID 70 (R): CB 32.453 32.453 31.767 0.686 RESID 70 (R): H 9.083 9.083 8.764 0.319 RESID 71 (I): N 118.496 118.496 118.196 0.300 RESID 71 (I): C 175.625 175.625 176.608 -0.983 RESID 71 (I): CA 59.776 59.776 59.977 -0.201 RESID 71 (I): CB 37.967 37.967 39.425 -1.458 RESID 71 (I): H 7.864 7.864 8.065 -0.201 RESID 72 (K): N 127.423 127.423 123.345 4.078 RESID 72 (K): C 177.659 177.659 176.994 0.665 RESID 72 (K): CA 57.428 57.428 55.861 1.567 RESID 72 (K): CB 31.374 31.374 31.830 -0.456 RESID 72 (K): H 8.720 8.720 8.694 0.026 RESID 73 (G): N 112.604 112.604 114.324 -1.720 RESID 73 (G): C 173.729 173.729 173.891 -0.162 RESID 73 (G): CA 45.831 45.831 45.922 -0.091 RESID 73 (G): H 8.930 8.930 8.659 0.271 RESID 74 (L): N 119.538 119.538 119.728 -0.190 RESID 74 (L): C 175.802 175.802 175.916 -0.114 RESID 74 (L): CA 53.661 53.661 52.788 0.873 RESID 74 (L): CB 44.053 44.053 45.410 -1.357 RESID 74 (L): H 7.547 7.547 7.516 0.031 RESID 75 (S): N 118.994 118.994 117.709 1.285 RESID 75 (S): C 173.111 173.111 172.778 0.333 RESID 75 (S): CA 57.696 57.696 58.053 -0.357 RESID 75 (S): CB 63.073 63.073 62.576 0.497 RESID 75 (S): H 9.076 9.076 8.583 0.493 RESID 76 (F): N 117.802 117.802 121.574 -3.772 RESID 76 (F): C 173.564 173.564 174.742 -1.178 RESID 76 (F): CA 55.409 55.409 54.947 0.462 RESID 76 (F): CB 41.843 41.843 42.072 -0.229 RESID 76 (F): H 8.119 8.119 7.296 0.823 RESID 77 (S): N 113.918 113.918 117.698 -3.780 RESID 77 (S): C 173.194 173.194 173.537 -0.343 RESID 77 (S): CA 55.999 55.999 57.514 -1.516 RESID 77 (S): CB 65.218 65.218 65.387 -0.169 RESID 77 (S): H 8.989 8.989 8.588 0.401 RESID 78 (V): N 123.662 123.662 126.971 -3.309 RESID 78 (V): C 176.057 176.057 176.230 -0.173 RESID 78 (V): CA 62.091 62.091 62.626 -0.535 RESID 78 (V): CB 32.294 32.294 31.850 0.444 RESID 78 (V): H 8.995 8.995 8.833 0.162 RESID 79 (K): N 129.417 129.417 128.456 0.961 RESID 79 (K): C 176.436 176.436 174.559 1.877 RESID 79 (K): CA 57.652 57.652 54.727 2.925 RESID 79 (K): CB 32.473 32.473 36.803 -4.330 RESID 79 (K): H 9.425 9.425 8.802 0.623 RESID 80 (V): N 108.616 108.616 121.489 -12.873 RESID 80 (V): CA 59.097 59.097 61.554 -2.457 RESID 80 (V): CB 34.082 34.082 33.447 0.635 RESID 80 (V): H 7.380 7.380 8.466 -1.086 RESID 81 (C): N 123.254 123.254 128.825 -5.571 RESID 81 (C): C 172.053 172.053 174.035 -1.982 RESID 81 (C): CA 59.739 59.739 57.704 2.035 RESID 81 (C): CB 27.332 27.332 29.277 -1.945 RESID 81 (C): H 9.759 9.759 8.379 1.380 RESID 82 (G): N 118.450 118.450 116.680 1.770 RESID 82 (G): C 171.814 171.814 174.688 -2.874 RESID 82 (G): CA 44.353 44.353 46.500 -2.147 RESID 82 (G): H 8.537 8.537 8.806 -0.269 RESID 83 (E): N 113.964 113.964 121.603 -7.639 RESID 83 (E): C 179.320 179.320 177.690 1.630 RESID 83 (E): CA 57.675 57.675 57.383 0.292 RESID 83 (E): CB 29.907 29.907 30.163 -0.256 RESID 83 (E): H 8.473 8.473 8.750 -0.277 RESID 84 (R): N 117.544 117.544 117.459 0.085 RESID 84 (R): C 177.252 177.252 176.604 0.648 RESID 84 (R): CA 54.504 54.504 55.310 -0.806 RESID 84 (R): CB 31.546 31.546 30.687 0.859 RESID 84 (R): H 9.760 9.760 8.354 1.406 RESID 85 (K): N 124.160 124.160 121.246 2.914 RESID 85 (K): C 173.379 173.379 175.586 -2.207 RESID 85 (K): CA 55.232 55.232 57.203 -1.971 RESID 85 (K): CB 34.212 34.212 34.212 0.000 RESID 85 (K): H 8.494 8.494 7.841 0.653 RESID 86 (C): N 126.472 126.472 118.290 8.182 RESID 86 (C): C 171.935 171.935 172.887 -0.952 RESID 86 (C): CA 55.878 55.878 57.997 -2.119 RESID 86 (C): CB 30.304 30.304 30.738 -0.434 RESID 86 (C): H 9.221 9.221 8.382 0.839 RESID 87 (V): N 126.426 126.426 123.143 3.283 RESID 87 (V): C 173.760 173.760 173.065 0.695 RESID 87 (V): CA 61.333 61.333 59.285 2.048 RESID 87 (V): CB 33.338 33.338 35.030 -1.692 RESID 87 (V): H 8.623 8.623 8.870 -0.247 RESID 88 (L): N 125.701 125.701 127.423 -1.722 RESID 88 (L): C 175.424 175.424 175.203 0.221 RESID 88 (L): CA 52.085 52.085 53.084 -0.999 RESID 88 (L): CB 44.544 44.544 46.693 -2.149 RESID 88 (L): H 9.592 9.592 9.088 0.504 RESID 89 (F): N 118.314 118.314 122.439 -4.125 RESID 89 (F): C 177.068 177.068 175.854 1.214 RESID 89 (F): CA 55.875 55.875 56.780 -0.905 RESID 89 (F): CB 38.837 38.837 39.103 -0.266 RESID 89 (F): H 8.979 8.979 8.729 0.250 RESID 90 (I): N 119.039 119.039 121.656 -2.617 RESID 90 (I): C 173.692 173.692 174.568 -0.876 RESID 90 (I): CA 58.672 58.672 59.229 -0.557 RESID 90 (I): CB 40.183 40.183 40.323 -0.140 RESID 90 (I): H 9.447 9.447 8.124 1.323 RESID 91 (E): N 122.801 122.801 122.159 0.642 RESID 91 (E): C 175.565 175.565 174.964 0.601 RESID 91 (E): CA 54.465 54.465 54.374 0.091 RESID 91 (E): CB 29.662 29.662 33.145 -3.483 RESID 91 (E): H 8.360 8.360 7.896 0.464 RESID 92 (W): N 126.018 126.018 124.715 1.303 RESID 92 (W): C 175.070 175.070 176.193 -1.123 RESID 92 (W): CA 56.190 56.190 56.757 -0.567 RESID 92 (W): CB 30.582 30.582 31.978 -1.396 RESID 92 (W): H 9.425 9.425 9.004 0.421 RESID 93 (E): N 126.381 126.381 123.253 3.128 RESID 93 (E): C 175.637 175.637 175.784 -0.147 RESID 93 (E): CA 56.769 56.769 57.283 -0.514 RESID 93 (E): CB 25.944 25.944 28.176 -2.232 RESID 93 (E): H 8.914 8.914 8.958 -0.044 RESID 94 (K): N 107.891 107.891 110.924 -3.033 RESID 94 (K): C 175.359 175.359 176.230 -0.871 RESID 94 (K): CA 57.429 57.429 57.133 0.297 RESID 94 (K): CB 28.642 28.642 30.699 -2.057 RESID 94 (K): H 8.634 8.634 8.398 0.236 RESID 95 (K): N 120.490 120.490 119.099 1.391 RESID 95 (K): C 174.369 174.369 174.482 -0.113 RESID 95 (K): CA 54.353 54.353 55.006 -0.653 RESID 95 (K): CB 34.463 34.463 35.946 -1.483 RESID 95 (K): H 7.924 7.924 7.627 0.297 RESID 96 (T): N 115.278 115.278 113.551 1.727 RESID 96 (T): C 174.317 174.317 173.397 0.920 RESID 96 (T): CA 61.203 61.203 59.930 1.273 RESID 96 (T): CB 69.348 69.348 70.654 -1.306 RESID 96 (T): H 7.967 7.967 7.889 0.078 RESID 97 (Y): N 123.254 123.254 124.422 -1.168 RESID 97 (Y): C 173.320 173.320 174.470 -1.150 RESID 97 (Y): CA 55.884 55.884 56.196 -0.312 RESID 97 (Y): CB 41.136 41.136 42.271 -1.135 RESID 97 (Y): H 9.232 9.232 9.015 0.217 RESID 98 (Q): N 122.574 122.574 119.498 3.076 RESID 98 (Q): C 172.781 172.781 174.256 -1.475 RESID 98 (Q): CA 55.171 55.171 55.056 0.115 RESID 98 (Q): CB 28.399 28.399 30.680 -2.281 RESID 98 (Q): H 9.000 9.000 8.876 0.124 RESID 99 (L): N 130.218 130.218 126.163 4.055 RESID 99 (L): C 172.806 172.806 174.376 -1.570 RESID 99 (L): CA 52.050 52.050 53.272 -1.222 RESID 99 (L): CB 44.752 44.752 44.926 -0.174 RESID 99 (L): H 9.246 9.246 9.076 0.170 RESID 100 (D): N 124.931 124.931 127.424 -2.493 RESID 100 (D): C 172.626 172.626 174.376 -1.750 RESID 100 (D): CA 50.430 50.430 53.037 -2.607 RESID 100 (D): CB 37.328 37.328 43.276 -5.948 RESID 100 (D): H 9.253 9.253 8.357 0.896 RESID 101 (L): N 119.402 119.402 120.242 -0.840 RESID 101 (L): C 173.869 173.869 174.522 -0.653 RESID 101 (L): CA 51.655 51.655 52.816 -1.161 RESID 101 (L): CB 44.166 44.166 43.566 0.600 RESID 101 (L): H 8.726 8.726 7.743 0.983 RESID 102 (F): N 117.952 117.952 117.851 0.101 RESID 102 (F): C 175.853 175.853 175.013 0.840 RESID 102 (F): CA 53.282 53.282 56.027 -2.745 RESID 102 (F): CB 41.824 41.824 41.076 0.748 RESID 102 (F): H 8.236 8.236 8.711 -0.475 RESID 103 (T): N 106.853 106.853 118.041 -11.188 RESID 103 (T): C 175.154 175.154 174.061 1.093 RESID 103 (T): CA 57.685 57.685 60.336 -2.651 RESID 103 (T): CB 71.037 71.037 69.415 1.622 RESID 103 (T): H 7.917 7.917 8.516 -0.599 RESID 104 (A): N 122.348 122.348 128.213 -5.865 RESID 104 (A): C 175.947 175.947 174.891 1.056 RESID 104 (A): CA 49.807 49.807 50.763 -0.956 RESID 104 (A): CB 22.428 22.428 22.364 0.064 RESID 104 (A): H 8.930 8.930 8.845 0.085 RESID 105 (L): N 119.855 119.855 119.008 0.847 RESID 105 (L): C 179.628 179.628 179.097 0.531 RESID 105 (L): CA 53.123 53.123 54.324 -1.201 RESID 105 (L): CB 41.334 41.334 43.163 -1.829 RESID 105 (L): H 8.316 8.316 9.401 -1.085 RESID 106 (A): N 123.662 123.662 125.311 -1.649 RESID 106 (A): C 181.056 181.056 179.235 1.821 RESID 106 (A): CA 56.349 56.349 55.248 1.101 RESID 106 (A): CB 17.315 17.315 18.514 -1.199 RESID 106 (A): H 8.306 8.306 8.405 -0.099 RESID 107 (E): N 114.825 114.825 115.571 -0.746 RESID 107 (E): C 177.854 177.854 177.000 0.854 RESID 107 (E): CA 58.386 58.386 58.129 0.257 RESID 107 (E): CB 27.844 27.844 28.517 -0.673 RESID 107 (E): H 9.754 9.754 8.824 0.930 RESID 108 (E): N 115.097 115.097 118.217 -3.120 RESID 108 (E): C 178.001 178.001 177.160 0.841 RESID 108 (E): CA 54.926 54.926 56.090 -1.164 RESID 108 (E): CB 30.001 30.001 29.694 0.307 RESID 108 (E): H 7.859 7.859 7.729 0.130 RESID 109 (K): N 118.360 118.360 121.922 -3.562 RESID 109 (K): C 172.691 172.691 176.205 -3.514 RESID 109 (K): CA 62.902 62.902 62.460 0.442 RESID 109 (K): CB 30.541 30.541 30.789 -0.248 RESID 109 (K): H 7.660 7.660 7.428 0.232 RESID 111 (Y): N 114.054 114.054 118.816 -4.762 RESID 111 (Y): C 179.764 179.764 177.898 1.866 RESID 111 (Y): CA 58.998 58.998 61.020 -2.022 RESID 111 (Y): CB 35.956 35.956 37.454 -1.498 RESID 111 (Y): H 6.583 6.583 8.301 -1.718 RESID 112 (A): N 124.749 124.749 122.628 2.121 RESID 112 (A): C 179.430 179.430 179.655 -0.225 RESID 112 (A): CA 54.969 54.969 54.875 0.094 RESID 112 (A): CB 18.812 18.812 18.883 -0.071 RESID 112 (A): H 8.753 8.753 8.816 -0.063 RESID 113 (I): N 119.130 119.130 119.577 -0.447 RESID 113 (I): C 178.646 178.646 178.481 0.165 RESID 113 (I): CA 66.401 66.401 64.123 2.278 RESID 113 (I): CB 37.237 37.237 36.494 0.743 RESID 113 (I): H 8.946 8.946 8.360 0.586 RESID 114 (F): N 121.758 121.758 121.235 0.523 RESID 114 (F): C 177.954 177.954 176.803 1.151 RESID 114 (F): CA 59.777 59.777 61.991 -2.214 RESID 114 (F): CB 39.064 39.064 38.489 0.575 RESID 114 (F): H 7.940 7.940 8.325 -0.385 RESID 115 (H): N 116.547 116.547 119.272 -2.725 RESID 115 (H): C 176.161 176.161 176.401 -0.240 RESID 115 (H): CA 59.119 59.119 59.521 -0.402 RESID 115 (H): CB 31.067 31.067 29.603 1.464 RESID 115 (H): H 7.767 7.767 8.019 -0.252 RESID 116 (F): N 109.387 109.387 112.338 -2.951 RESID 116 (F): C 177.282 177.282 176.196 1.086 RESID 116 (F): CA 61.434 61.434 59.730 1.704 RESID 116 (F): CB 37.255 37.255 39.083 -1.827 RESID 116 (F): H 8.989 8.989 8.296 0.693 RESID 117 (T): N 116.864 116.864 114.525 2.339 RESID 117 (T): C 172.889 172.889 174.790 -1.901 RESID 117 (T): CA 66.997 66.997 64.875 2.122 RESID 117 (T): CB 67.948 67.948 69.563 -1.615 RESID 117 (T): H 7.988 7.988 7.652 0.336 RESID 118 (G): N 103.320 103.320 109.062 -5.742 RESID 118 (G): C 176.912 176.912 171.559 5.353 RESID 118 (G): CA 44.182 44.182 42.544 1.639 RESID 118 (G): H 6.550 6.550 7.354 -0.804 RESID 120 (V): N 120.671 120.671 126.370 -5.699 RESID 120 (V): C 176.283 176.283 177.387 -1.104 RESID 120 (V): CA 66.940 66.940 66.382 0.558 RESID 120 (V): CB 29.852 29.852 32.047 -2.195 RESID 120 (V): H 8.408 8.408 8.467 -0.059 RESID 121 (S): N 111.789 111.789 114.397 -2.608 RESID 121 (S): C 175.658 175.658 176.459 -0.801 RESID 121 (S): CA 60.814 60.814 61.245 -0.431 RESID 121 (S): CB 60.253 60.253 62.154 -1.901 RESID 121 (S): H 8.290 8.290 8.315 -0.025 RESID 122 (Y): N 123.254 123.254 123.527 -0.273 RESID 122 (Y): C 174.611 174.611 177.338 -2.727 RESID 122 (Y): CA 58.546 58.546 60.378 -1.832 RESID 122 (Y): CB 38.139 38.139 38.368 -0.230 RESID 122 (Y): H 6.303 6.303 7.403 -1.100 RESID 123 (L): N 114.825 114.825 119.484 -4.659 RESID 123 (L): C 178.891 178.891 178.859 0.032 RESID 123 (L): CA 56.779 56.779 58.147 -1.368 RESID 123 (L): CB 40.638 40.638 41.463 -0.825 RESID 123 (L): H 6.965 6.965 7.633 -0.668 RESID 124 (I): N 114.915 114.915 117.040 -2.125 RESID 124 (I): C 177.187 177.187 177.644 -0.457 RESID 124 (I): CA 64.431 64.431 64.837 -0.406 RESID 124 (I): CB 36.555 36.555 37.167 -0.612 RESID 124 (I): H 7.531 7.531 7.894 -0.363 RESID 125 (R): N 115.278 115.278 119.747 -4.469 RESID 125 (R): C 178.473 178.473 178.547 -0.074 RESID 125 (R): CA 58.459 58.459 58.810 -0.351 RESID 125 (R): CB 27.079 27.079 29.528 -2.449 RESID 125 (R): H 6.809 6.809 7.694 -0.885 RESID 126 (I): N 124.160 124.160 118.237 5.923 RESID 126 (I): C 178.172 178.172 177.281 0.891 RESID 126 (I): CA 60.927 60.927 62.290 -1.363 RESID 126 (I): CB 34.466 34.466 37.587 -3.122 RESID 126 (I): H 7.408 7.408 6.912 0.496 RESID 127 (R): N 117.136 117.136 120.704 -3.568 RESID 127 (R): C 179.227 179.227 178.508 0.719 RESID 127 (R): CA 60.216 60.216 59.767 0.449 RESID 127 (R): CB 27.789 27.789 29.457 -1.668 RESID 127 (R): H 8.230 8.230 8.164 0.066 RESID 128 (A): N 121.305 121.305 120.856 0.449 RESID 128 (A): C 179.933 179.933 178.951 0.982 RESID 128 (A): CA 54.706 54.706 55.167 -0.461 RESID 128 (A): CB 18.338 18.338 18.144 0.194 RESID 128 (A): H 8.666 8.666 8.110 0.556 RESID 129 (A): N 120.943 120.943 121.296 -0.353 RESID 129 (A): C 181.336 181.336 179.666 1.670 RESID 129 (A): CA 54.708 54.708 54.788 -0.081 RESID 129 (A): CB 16.860 16.860 18.240 -1.380 RESID 129 (A): H 7.837 7.837 7.615 0.222 RESID 130 (L): N 117.726 117.726 117.407 0.319 RESID 130 (L): C 179.432 179.432 179.622 -0.190 RESID 130 (L): CA 57.176 57.176 57.720 -0.544 RESID 130 (L): CB 40.566 40.566 41.956 -1.390 RESID 130 (L): H 8.114 8.114 8.139 -0.025 RESID 131 (K): N 124.115 124.115 121.918 2.197 RESID 131 (K): C 181.452 181.452 179.446 2.006 RESID 131 (K): CA 58.886 58.886 59.017 -0.131 RESID 131 (K): CB 32.198 32.198 31.880 0.318 RESID 131 (K): H 8.849 8.849 8.163 0.686 RESID 132 (K): N 119.447 119.447 118.305 1.142 RESID 132 (K): C 177.607 177.607 178.043 -0.436 RESID 132 (K): CA 57.952 57.952 58.630 -0.678 RESID 132 (K): CB 31.425 31.425 31.873 -0.448 RESID 132 (K): H 7.778 7.778 8.124 -0.346 RESID 133 (K): N 116.638 116.638 115.552 1.086 RESID 133 (K): C 174.681 174.681 175.591 -0.910 RESID 133 (K): CA 55.078 55.078 55.389 -0.311 RESID 133 (K): CB 31.640 31.640 32.709 -1.069 RESID 133 (K): H 7.617 7.617 7.751 -0.134 RESID 134 (N): N 110.792 110.792 116.436 -5.644 RESID 134 (N): C 174.034 174.034 173.201 0.833 RESID 134 (N): CA 54.615 54.615 53.889 0.726 RESID 134 (N): CB 36.052 36.052 37.205 -1.153 RESID 134 (N): H 8.123 8.123 8.428 -0.305 RESID 135 (Y): N 115.867 115.867 116.387 -0.520 RESID 135 (Y): C 175.122 175.122 174.174 0.948 RESID 135 (Y): CA 56.752 56.752 56.753 -0.001 RESID 135 (Y): CB 41.916 41.916 43.228 -1.312 RESID 135 (Y): H 8.133 8.133 7.678 0.455 RESID 136 (K): N 119.870 119.870 123.859 -3.989 RESID 136 (K): C 174.324 174.324 174.556 -0.232 RESID 136 (K): CA 55.181 55.181 54.660 0.521 RESID 136 (K): CB 34.073 34.073 35.348 -1.275 RESID 136 (K): H 9.234 9.234 9.141 0.093 RESID 137 (L): N 129.708 129.708 129.268 0.440 RESID 137 (L): C 173.798 173.798 174.776 -0.978 RESID 137 (L): CA 52.834 52.834 54.757 -1.923 RESID 137 (L): CB 44.983 44.983 43.347 1.635 RESID 137 (L): H 8.959 8.959 8.893 0.066 RESID 140 (Y): N 120.580 120.580 112.576 8.004 RESID 140 (Y): C 174.705 174.705 176.200 -1.495 RESID 140 (Y): CA 56.452 56.452 57.394 -0.942 RESID 140 (Y): CB 38.301 38.301 38.808 -0.507 RESID 140 (Y): H 8.962 8.962 7.025 1.937 RESID 141 (G): N 104.986 104.986 105.973 -0.987 RESID 141 (G): C 181.854 181.854 172.069 9.785 RESID 141 (G): CA 44.122 44.122 44.687 -0.565 RESID 141 (G): H 7.555 7.555 7.448 0.107 RESID 142 (L): N 118.269 118.269 121.038 -2.769 RESID 142 (L): C 174.067 174.067 175.288 -1.221 RESID 142 (L): CA 52.502 52.502 53.250 -0.748 RESID 142 (L): CB 44.542 44.542 44.187 0.355 RESID 142 (L): H 7.794 7.794 8.272 -0.478 RESID 143 (F): N 122.076 122.076 125.276 -3.200 RESID 143 (F): C 175.199 175.199 175.138 0.061 RESID 143 (F): CA 56.032 56.032 57.264 -1.232 RESID 143 (F): CB 42.070 42.070 40.352 1.718 RESID 143 (F): H 9.522 9.522 9.688 -0.166 RESID 144 (K): N 121.305 121.305 125.366 -4.061 RESID 144 (K): C 176.917 176.917 176.217 0.700 RESID 144 (K): CA 55.356 55.356 54.233 1.123 RESID 144 (K): CB 33.679 33.679 32.902 0.777 RESID 144 (K): H 9.076 9.076 9.049 0.027 RESID 145 (N): N 126.834 126.834 122.811 4.023 RESID 145 (N): C 175.070 175.070 175.530 -0.460 RESID 145 (N): CA 54.764 54.764 54.460 0.304 RESID 145 (N): CB 36.430 36.430 37.922 -1.492 RESID 145 (N): H 9.618 9.618 9.304 0.314 RESID 146 (Q): N 110.112 110.112 109.646 0.466 RESID 146 (Q): C 175.198 175.198 175.257 -0.059 RESID 146 (Q): CA 56.896 56.896 57.636 -0.740 RESID 146 (Q): CB 26.368 26.368 27.410 -1.042 RESID 146 (Q): H 9.140 9.140 8.815 0.325 RESID 147 (T): N 116.003 116.003 116.835 -0.832 RESID 147 (T): C 173.224 173.224 173.559 -0.335 RESID 147 (T): CA 61.450 61.450 62.386 -0.936 RESID 147 (T): CB 70.285 70.285 69.450 0.835 RESID 147 (T): H 8.069 8.069 7.655 0.414 RESID 148 (L): N 129.281 129.281 130.561 -1.280 RESID 148 (L): C 176.703 176.703 175.600 1.103 RESID 148 (L): CA 55.466 55.466 55.242 0.224 RESID 148 (L): CB 41.725 41.725 42.858 -1.133 RESID 148 (L): H 8.831 8.831 8.875 -0.044 RESID 149 (V): N 130.189 130.189 127.462 2.727 RESID 149 (V): C 175.012 175.012 174.021 0.991 RESID 149 (V): CA 59.269 59.269 58.538 0.731 RESID 149 (V): CB 31.456 31.456 34.524 -3.068 RESID 149 (V): H 9.243 9.243 8.971 0.272 RESID 151 (L): N 123.481 123.481 115.718 7.763 RESID 151 (L): C 177.679 177.679 176.647 1.032 RESID 151 (L): CA 53.997 53.997 53.090 0.907 RESID 151 (L): CB 43.619 43.619 42.248 1.371 RESID 151 (L): H 8.080 8.080 8.107 -0.027 RESID 152 (K): N 126.381 126.381 121.221 5.160 RESID 152 (K): C 175.115 175.115 175.423 -0.308 RESID 152 (K): CA 54.596 54.596 56.292 -1.696 RESID 152 (K): CB 29.065 29.065 32.300 -3.235 RESID 152 (K): H 9.112 9.112 8.829 0.283 RESID 153 (I): N 113.737 113.737 116.380 -2.643 RESID 153 (I): C 175.748 175.748 173.795 1.953 RESID 153 (I): CA 58.389 58.389 59.549 -1.160 RESID 153 (I): CB 41.803 41.803 41.032 0.771 RESID 153 (I): H 7.304 7.304 7.620 -0.316 RESID 154 (T): N 110.656 110.656 113.872 -3.216 RESID 154 (T): C 174.864 174.864 173.601 1.263 RESID 154 (T): CA 62.141 62.141 61.481 0.660 RESID 154 (T): CB 70.413 70.413 69.491 0.922 RESID 154 (T): H 9.382 9.382 8.344 1.038 RESID 155 (T): N 110.746 110.746 115.613 -4.867 RESID 155 (T): C 174.718 174.718 175.062 -0.344 RESID 155 (T): CA 58.785 58.785 60.299 -1.514 RESID 155 (T): CB 72.277 72.277 71.540 0.737 RESID 155 (T): H 7.746 7.746 7.606 0.140 RESID 156 (E): N 122.302 122.302 124.041 -1.739 RESID 156 (E): C 177.289 177.289 178.014 -0.725 RESID 156 (E): CA 58.824 58.824 60.361 -1.536 RESID 156 (E): CB 28.381 28.381 29.391 -1.010 RESID 156 (E): H 9.490 9.490 9.085 0.405 RESID 157 (K): N 118.905 118.905 116.454 2.451 RESID 157 (K): C 178.241 178.241 178.851 -0.610 RESID 157 (K): CA 59.765 59.765 57.942 1.823 RESID 157 (K): CB 31.278 31.278 31.934 -0.656 RESID 157 (K): H 8.329 8.329 8.358 -0.029 RESID 158 (E): N 116.230 116.230 121.128 -4.898 RESID 158 (E): C 178.988 178.988 178.459 0.529 RESID 158 (E): CA 58.256 58.256 58.809 -0.553 RESID 158 (E): CB 29.058 29.058 29.351 -0.293 RESID 158 (E): H 7.611 7.611 7.351 0.260 RESID 159 (L): N 118.978 118.978 121.234 -2.256 RESID 159 (L): C 176.347 176.347 178.327 -1.980 RESID 159 (L): CA 53.239 53.239 58.366 -5.127 RESID 159 (L): CB 39.543 39.543 41.849 -2.306 RESID 159 (L): H 7.704 7.704 8.326 -0.622 RESID 160 (I): N 117.227 117.227 114.236 2.991 RESID 160 (I): C 177.219 177.219 177.186 0.033 RESID 160 (I): CA 65.615 65.615 64.973 0.642 RESID 160 (I): CB 37.557 37.557 37.128 0.429 RESID 160 (I): H 7.886 7.886 7.412 0.474 RESID 161 (K): N 115.912 115.912 119.513 -3.601 RESID 161 (K): C 180.990 180.990 178.827 2.163 RESID 161 (K): CA 58.631 58.631 58.621 0.010 RESID 161 (K): CB 30.748 30.748 32.065 -1.317 RESID 161 (K): H 7.536 7.536 7.497 0.039 RESID 162 (E): N 120.852 120.852 120.635 0.217 RESID 162 (E): C 178.793 178.793 177.983 0.810 RESID 162 (E): CA 57.982 57.982 58.431 -0.449 RESID 162 (E): CB 27.792 27.792 29.351 -1.559 RESID 162 (E): H 8.392 8.392 7.938 0.454 RESID 163 (L): N 115.912 115.912 116.308 -0.396 RESID 163 (L): C 176.370 176.370 176.743 -0.373 RESID 163 (L): CA 55.094 55.094 55.431 -0.337 RESID 163 (L): CB 41.174 41.174 43.025 -1.851 RESID 163 (L): H 8.031 8.031 7.742 0.289 RESID 164 (G): N 103.160 103.160 104.942 -1.782 RESID 164 (G): C 174.240 174.240 173.958 0.282 RESID 164 (G): CA 44.302 44.302 44.775 -0.473 RESID 164 (G): H 7.625 7.625 7.818 -0.193 RESID 165 (F): N 117.952 117.952 118.458 -0.506 RESID 165 (F): C 174.556 174.556 174.511 0.045 RESID 165 (F): CA 55.465 55.465 56.284 -0.819 RESID 165 (F): CB 40.762 40.762 41.938 -1.176 RESID 165 (F): H 7.283 7.283 7.982 -0.699 RESID 166 (T): N 118.178 118.178 112.782 5.396 RESID 166 (T): C 175.306 175.306 173.956 1.350 RESID 166 (T): CA 63.466 63.466 60.883 2.583 RESID 166 (T): CB 68.721 68.721 70.404 -1.683 RESID 166 (T): H 9.678 9.678 8.684 0.994 RESID 167 (Y): N 128.239 128.239 123.383 4.856 RESID 167 (Y): C 173.297 173.297 175.657 -2.360 RESID 167 (Y): CA 60.412 60.412 59.695 0.717 RESID 167 (Y): CB 36.722 36.722 38.923 -2.201 RESID 167 (Y): H 9.264 9.264 8.542 0.722 RESID 168 (R): N 126.789 126.789 126.985 -0.196 RESID 168 (R): C 175.297 175.297 174.572 0.725 RESID 168 (R): CA 52.765 52.765 54.386 -1.621 RESID 168 (R): CB 31.326 31.326 32.895 -1.569 RESID 168 (R): H 7.030 7.030 8.133 -1.103 RESID 169 (I): N 119.221 119.221 116.435 2.786 RESID 169 (I): C 174.522 174.522 174.549 -0.027 RESID 169 (I): CA 60.279 60.279 57.262 3.017 RESID 169 (I): CB 34.647 34.647 39.526 -4.879 RESID 169 (I): H 8.349 8.349 8.216 0.133 RESID 171 (K): N 111.335 111.335 116.201 -4.866 RESID 171 (K): C 176.638 176.638 178.089 -1.451 RESID 171 (K): CA 57.538 57.538 58.945 -1.407 RESID 171 (K): CB 31.967 31.967 31.550 0.417 RESID 171 (K): H 8.198 8.198 8.545 -0.347 RESID 172 (K): N 116.411 116.411 116.192 0.219 RESID 172 (K): C 175.331 175.331 176.414 -1.083 RESID 172 (K): CA 54.001 54.001 55.168 -1.167 RESID 172 (K): CB 31.818 31.818 33.852 -2.034 RESID 172 (K): H 7.843 7.843 7.510 0.333 RESID 173 (R): N 120.490 120.490 118.876 1.614 RESID 173 (R): C 172.830 172.830 174.906 -2.076 RESID 173 (R): CA 57.175 57.175 56.959 0.216 RESID 173 (R): CB 28.829 28.829 29.397 -0.568 RESID 173 (R): H 6.917 6.917 7.548 -0.631 N HA C CA CB H RESID 3 (T): -3.092 ----- 0.297 -0.116 0.651 0.453 RESID 4 (L): -2.430 ----- 0.139 -0.171 -2.578 -0.273 RESID 5 (I): -0.262 ----- 0.532 -1.105 -0.080 -0.087 RESID 6 (Q): -0.593 ----- 0.306 -1.048 0.201 -0.229 RESID 7 (G): 0.848 ----- -1.305 -0.082 ----- 0.577 RESID 8 (K): -1.274 ----- 1.529 1.838 -0.746 1.632 RESID 9 (K): -1.536 ----- ----- -0.619 -0.967 0.174 RESID 10 (I): 3.990 ----- 0.190 -0.214 -0.774 -0.006 RESID 11 (V): -2.184 ----- -1.394 0.614 -0.903 0.510 RESID 12 (N): -1.373 ----- 0.155 -0.320 -0.762 0.251 RESID 13 (H): -0.784 ----- -0.933 -1.189 -0.340 0.080 RESID 14 (L): -4.450 ----- 0.517 -1.443 -0.645 -0.624 RESID 15 (R): -1.321 ----- -1.640 1.679 -0.639 -0.318 RESID 16 (S): -6.576 ----- 1.809 -2.260 -0.847 -0.881 RESID 17 (R): 2.367 ----- -1.277 1.385 0.636 0.580 RESID 18 (L): 0.623 ----- 0.444 -0.538 0.029 1.271 RESID 19 (A): 3.056 ----- -1.420 -1.045 0.785 0.825 RESID 20 (F): -2.385 ----- 0.032 -1.169 -0.159 -0.041 RESID 21 (E): -0.500 ----- -0.207 -0.345 -0.323 -0.917 RESID 22 (Y): -1.560 ----- -0.504 -1.827 -0.937 0.973 RESID 23 (N): -0.245 ----- 0.431 -0.534 -0.415 -0.192 RESID 24 (G): 0.216 ----- -0.787 -0.125 ----- 0.182 RESID 25 (Q): -1.508 ----- -1.157 -1.659 0.395 -0.222 RESID 26 (L): 2.104 ----- -0.488 0.205 -2.712 0.185 RESID 27 (I): 5.624 ----- 0.652 -0.329 -3.482 0.037 RESID 28 (K): -1.435 ----- 1.245 0.763 -1.409 -0.120 RESID 29 (I): 6.455 ----- 1.121 0.344 -2.624 0.279 RESID 30 (L): 4.559 ----- 0.562 0.437 -3.821 0.642 RESID 31 (S): -3.644 ----- 0.707 -0.523 -0.680 0.055 RESID 32 (K): -5.898 ----- -0.639 -0.950 -1.785 0.009 RESID 33 (N): 2.793 ----- -1.791 -0.632 -1.337 0.165 RESID 34 (I): -2.627 ----- 1.589 -0.386 -2.312 -0.531 RESID 35 (V): 0.872 ----- 1.221 -0.321 -1.512 0.491 RESID 36 (A): -1.181 ----- 0.643 0.723 -1.131 0.481 RESID 37 (V): -8.857 ----- -1.433 -1.525 -1.157 0.305 RESID 38 (G): -2.576 ----- -1.158 0.185 ----- 0.111 RESID 39 (S): -2.275 ----- -1.507 -1.296 -1.454 1.149 RESID 40 (L): -5.350 ----- 1.844 0.965 0.990 -1.019 RESID 41 (R): 3.590 ----- -0.983 1.439 -2.555 -0.641 RESID 42 (R): -6.440 ----- -2.976 0.424 -2.563 -1.135 RESID 43 (E): -3.838 ----- 0.506 -1.202 -1.665 -0.248 RESID 44 (E): -1.124 ----- -1.785 -0.943 -1.965 -0.345 RESID 45 (K): -2.686 ----- 2.276 2.138 -2.009 -0.367 RESID 46 (M): -6.080 ----- -0.391 -1.603 -0.106 0.224 RESID 47 (L): -2.818 ----- 1.481 -0.963 -0.598 1.460 RESID 48 (N): 1.977 ----- -0.002 1.591 -1.488 0.458 RESID 49 (D): -0.758 ----- -0.200 -1.734 -3.321 0.104 RESID 50 (V): 0.130 ----- -2.303 0.637 -0.468 0.388 RESID 51 (D): -1.772 ----- -1.125 -0.141 -0.616 0.830 RESID 52 (L): -0.805 ----- -0.785 -1.409 -2.209 0.798 RESID 53 (L): -3.864 ----- -0.883 -0.662 0.100 -0.000 RESID 54 (I): -0.538 ----- -0.337 -1.179 -1.259 0.183 RESID 55 (I): -0.490 ----- 0.104 -2.508 -5.199 1.525 RESID 56 (V): 5.570 ----- 1.970 0.236 -0.725 0.289 RESID 58 (E): -6.666 ----- -0.697 -0.916 0.320 -1.382 RESID 59 (K): 4.832 ----- 2.936 2.745 -1.127 0.517 RESID 60 (K): 0.668 ----- -0.678 1.452 -2.397 1.522 RESID 61 (L): -6.417 ----- 0.167 -2.330 -0.447 -0.823 RESID 62 (L): 1.698 ----- 0.720 0.618 -1.225 0.166 RESID 63 (K): -2.406 ----- -2.436 0.740 -2.149 -0.483 RESID 64 (H): -5.137 ----- -0.440 -1.999 0.867 -0.100 RESID 65 (V): 1.739 ----- -1.498 3.493 -1.572 -0.408 RESID 66 (L): -5.520 ----- ----- 1.018 -3.351 1.137 RESID 68 (N): -6.242 ----- 1.371 -2.166 -1.201 -1.170 RESID 69 (I): -2.293 ----- ----- -0.747 -2.398 -1.212 RESID 70 (R): 0.296 ----- 0.694 -1.454 0.686 0.319 RESID 71 (I): 0.300 ----- -0.983 -0.201 -1.458 -0.201 RESID 72 (K): 4.078 ----- 0.665 1.567 -0.456 0.026 RESID 73 (G): -1.720 ----- -0.162 -0.091 ----- 0.271 RESID 74 (L): -0.190 ----- -0.114 0.873 -1.357 0.031 RESID 75 (S): 1.285 ----- 0.333 -0.357 0.497 0.493 RESID 76 (F): -3.772 ----- -1.178 0.462 -0.229 0.823 RESID 77 (S): -3.780 ----- -0.343 -1.516 -0.169 0.401 RESID 78 (V): -3.309 ----- -0.173 -0.535 0.444 0.162 RESID 79 (K): 0.961 ----- 1.877 2.925 -4.330 0.623 RESID 80 (V): -12.873 ----- ----- -2.457 0.635 -1.086 RESID 81 (C): -5.571 ----- -1.982 2.035 -1.945 1.380 RESID 82 (G): 1.770 ----- -2.874 -2.147 ----- -0.269 RESID 83 (E): -7.639 ----- 1.630 0.292 -0.256 -0.277 RESID 84 (R): 0.085 ----- 0.648 -0.806 0.859 1.406 RESID 85 (K): 2.914 ----- -2.207 -1.971 0.000 0.653 RESID 86 (C): 8.182 ----- -0.952 -2.119 -0.434 0.839 RESID 87 (V): 3.283 ----- 0.695 2.048 -1.692 -0.247 RESID 88 (L): -1.722 ----- 0.221 -0.999 -2.149 0.504 RESID 89 (F): -4.125 ----- 1.214 -0.905 -0.266 0.250 RESID 90 (I): -2.617 ----- -0.876 -0.557 -0.140 1.323 RESID 91 (E): 0.642 ----- 0.601 0.091 -3.483 0.464 RESID 92 (W): 1.303 ----- -1.123 -0.567 -1.396 0.421 RESID 93 (E): 3.128 ----- -0.147 -0.514 -2.232 -0.044 RESID 94 (K): -3.033 ----- -0.871 0.297 -2.057 0.236 RESID 95 (K): 1.391 ----- -0.113 -0.653 -1.483 0.297 RESID 96 (T): 1.727 ----- 0.920 1.273 -1.306 0.078 RESID 97 (Y): -1.168 ----- -1.150 -0.312 -1.135 0.217 RESID 98 (Q): 3.076 ----- -1.475 0.115 -2.281 0.124 RESID 99 (L): 4.055 ----- -1.570 -1.222 -0.174 0.170 RESID 100 (D): -2.493 ----- -1.750 -2.607 -5.948 0.896 RESID 101 (L): -0.840 ----- -0.653 -1.161 0.600 0.983 RESID 102 (F): 0.101 ----- 0.840 -2.745 0.748 -0.475 RESID 103 (T): -11.188 ----- 1.093 -2.651 1.622 -0.599 RESID 104 (A): -5.865 ----- 1.056 -0.956 0.064 0.085 RESID 105 (L): 0.847 ----- 0.531 -1.201 -1.829 -1.085 RESID 106 (A): -1.649 ----- 1.821 1.101 -1.199 -0.099 RESID 107 (E): -0.746 ----- 0.854 0.257 -0.673 0.930 RESID 108 (E): -3.120 ----- 0.841 -1.164 0.307 0.130 RESID 109 (K): -3.562 ----- -3.514 0.442 -0.248 0.232 RESID 111 (Y): -4.762 ----- 1.866 -2.022 -1.498 -1.718 RESID 112 (A): 2.121 ----- -0.225 0.094 -0.071 -0.063 RESID 113 (I): -0.447 ----- 0.165 2.278 0.743 0.586 RESID 114 (F): 0.523 ----- 1.151 -2.214 0.575 -0.385 RESID 115 (H): -2.725 ----- -0.240 -0.402 1.464 -0.252 RESID 116 (F): -2.951 ----- 1.086 1.704 -1.827 0.693 RESID 117 (T): 2.339 ----- -1.901 2.122 -1.615 0.336 RESID 118 (G): -5.742 ----- 5.353 1.639 ----- -0.804 RESID 120 (V): -5.699 ----- -1.104 0.558 -2.195 -0.059 RESID 121 (S): -2.608 ----- -0.801 -0.431 -1.901 -0.025 RESID 122 (Y): -0.273 ----- -2.727 -1.832 -0.230 -1.100 RESID 123 (L): -4.659 ----- 0.032 -1.368 -0.825 -0.668 RESID 124 (I): -2.125 ----- -0.457 -0.406 -0.612 -0.363 RESID 125 (R): -4.469 ----- -0.074 -0.351 -2.449 -0.885 RESID 126 (I): 5.923 ----- 0.891 -1.363 -3.122 0.496 RESID 127 (R): -3.568 ----- 0.719 0.449 -1.668 0.066 RESID 128 (A): 0.449 ----- 0.982 -0.461 0.194 0.556 RESID 129 (A): -0.353 ----- 1.670 -0.081 -1.380 0.222 RESID 130 (L): 0.319 ----- -0.190 -0.544 -1.390 -0.025 RESID 131 (K): 2.197 ----- 2.006 -0.131 0.318 0.686 RESID 132 (K): 1.142 ----- -0.436 -0.678 -0.448 -0.346 RESID 133 (K): 1.086 ----- -0.910 -0.311 -1.069 -0.134 RESID 134 (N): -5.644 ----- 0.833 0.726 -1.153 -0.305 RESID 135 (Y): -0.520 ----- 0.948 -0.001 -1.312 0.455 RESID 136 (K): -3.989 ----- -0.232 0.521 -1.275 0.093 RESID 137 (L): 0.440 ----- -0.978 -1.923 1.635 0.066 RESID 140 (Y): 8.004 ----- -1.495 -0.942 -0.507 1.937 RESID 141 (G): -0.987 ----- 9.785 -0.565 ----- 0.107 RESID 142 (L): -2.769 ----- -1.221 -0.748 0.355 -0.478 RESID 143 (F): -3.200 ----- 0.061 -1.232 1.718 -0.166 RESID 144 (K): -4.061 ----- 0.700 1.123 0.777 0.027 RESID 145 (N): 4.023 ----- -0.460 0.304 -1.492 0.314 RESID 146 (Q): 0.466 ----- -0.059 -0.740 -1.042 0.325 RESID 147 (T): -0.832 ----- -0.335 -0.936 0.835 0.414 RESID 148 (L): -1.280 ----- 1.103 0.224 -1.133 -0.044 RESID 149 (V): 2.727 ----- 0.991 0.731 -3.068 0.272 RESID 151 (L): 7.763 ----- 1.032 0.907 1.371 -0.027 RESID 152 (K): 5.160 ----- -0.308 -1.696 -3.235 0.283 RESID 153 (I): -2.643 ----- 1.953 -1.160 0.771 -0.316 RESID 154 (T): -3.216 ----- 1.263 0.660 0.922 1.038 RESID 155 (T): -4.867 ----- -0.344 -1.514 0.737 0.140 RESID 156 (E): -1.739 ----- -0.725 -1.536 -1.010 0.405 RESID 157 (K): 2.451 ----- -0.610 1.823 -0.656 -0.029 RESID 158 (E): -4.898 ----- 0.529 -0.553 -0.293 0.260 RESID 159 (L): -2.256 ----- -1.980 -5.127 -2.306 -0.622 RESID 160 (I): 2.991 ----- 0.033 0.642 0.429 0.474 RESID 161 (K): -3.601 ----- 2.163 0.010 -1.317 0.039 RESID 162 (E): 0.217 ----- 0.810 -0.449 -1.559 0.454 RESID 163 (L): -0.396 ----- -0.373 -0.337 -1.851 0.289 RESID 164 (G): -1.782 ----- 0.282 -0.473 ----- -0.193 RESID 165 (F): -0.506 ----- 0.045 -0.819 -1.176 -0.699 RESID 166 (T): 5.396 ----- 1.350 2.583 -1.683 0.994 RESID 167 (Y): 4.856 ----- -2.360 0.717 -2.201 0.722 RESID 168 (R): -0.196 ----- 0.725 -1.621 -1.569 -1.103 RESID 169 (I): 2.786 ----- -0.027 3.017 -4.879 0.133 RESID 171 (K): -4.866 ----- -1.451 -1.407 0.417 -0.347 RESID 172 (K): 0.219 ----- -1.083 -1.167 -2.034 0.333 RESID 173 (R): 1.614 ----- -2.076 0.216 -0.568 -0.631 DATA CS_STAT_INFO N RMS: 3.641 ppm Count: 164 Average Difference: 0.914 +/- 3.535 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: 1.489 ppm Count: 160 Average Difference: 0.003 +/- 1.494 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 164 Average Difference: 0.297 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.678 ppm Count: 156 Average Difference: 0.998 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 164 Average Difference: -0.125 +/- 0.635 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 115.112 4.825 RESID 2 (L): C 175.307 175.307 174.890 0.417 RESID 2 (L): CA 54.292 54.292 53.968 0.324 RESID 2 (L): CB 42.684 42.684 44.943 -2.259 RESID 2 (L): H 9.251 9.251 7.823 1.428 RESID 3 (T): N 111.335 111.335 109.382 1.953 RESID 3 (T): C 175.854 175.854 175.628 0.226 RESID 3 (T): CA 60.540 60.540 59.740 0.800 RESID 3 (T): CB 70.782 70.782 70.646 0.136 RESID 3 (T): H 8.677 8.677 8.158 0.519 RESID 4 (L): N 120.988 120.988 123.203 -2.215 RESID 4 (L): C 178.391 178.391 178.302 0.089 RESID 4 (L): CA 58.064 58.064 57.792 0.272 RESID 4 (L): CB 39.261 39.261 42.044 -2.783 RESID 4 (L): H 7.746 7.746 7.989 -0.243 RESID 5 (I): N 114.236 114.236 114.298 -0.062 RESID 5 (I): C 178.339 178.339 177.730 0.609 RESID 5 (I): CA 63.582 63.582 64.466 -0.884 RESID 5 (I): CB 36.799 36.799 37.189 -0.390 RESID 5 (I): H 7.821 7.821 7.814 0.007 RESID 6 (Q): N 120.399 120.399 120.889 -0.490 RESID 6 (Q): C 178.783 178.783 178.439 0.344 RESID 6 (Q): CA 58.220 58.220 58.897 -0.676 RESID 6 (Q): CB 28.115 28.115 28.075 0.040 RESID 6 (Q): H 7.810 7.810 7.834 -0.024 RESID 7 (G): N 106.277 106.277 106.392 -0.115 RESID 7 (G): C 174.554 174.554 176.146 -1.592 RESID 7 (G): CA 46.934 46.934 47.157 -0.223 RESID 7 (G): H 8.733 8.733 8.171 0.562 RESID 8 (K): N 119.991 119.991 121.834 -1.843 RESID 8 (K): C 179.433 179.433 178.153 1.280 RESID 8 (K): CA 59.892 59.892 58.037 1.855 RESID 8 (K): CB 31.332 31.332 32.106 -0.774 RESID 8 (K): H 8.688 8.688 7.490 1.198 RESID 9 (K): N 119.175 119.175 120.838 -1.663 RESID 9 (K): CA 59.382 59.382 59.892 -0.510 RESID 9 (K): CB 31.435 31.435 32.299 -0.864 RESID 9 (K): H 8.015 8.015 7.864 0.150 RESID 10 (I): N 120.308 120.308 115.961 4.347 RESID 10 (I): C 177.766 177.766 177.502 0.264 RESID 10 (I): CA 64.676 64.676 64.777 -0.101 RESID 10 (I): CB 36.313 36.313 37.724 -1.411 RESID 10 (I): H 7.967 7.967 8.257 -0.290 RESID 11 (V): N 119.130 119.130 120.442 -1.312 RESID 11 (V): C 176.606 176.606 178.577 -1.971 RESID 11 (V): CA 67.640 67.640 65.886 1.754 RESID 11 (V): CB 30.209 30.209 30.480 -0.271 RESID 11 (V): H 8.128 8.128 7.830 0.298 RESID 12 (N): N 115.822 115.822 117.534 -1.712 RESID 12 (N): C 177.375 177.375 176.775 0.600 RESID 12 (N): CA 55.970 55.970 55.792 0.178 RESID 12 (N): CB 37.563 37.563 38.829 -1.266 RESID 12 (N): H 8.203 8.203 8.011 0.192 RESID 13 (H): N 117.659 117.659 117.072 0.587 RESID 13 (H): C 177.287 177.287 176.349 0.938 RESID 13 (H): CA 58.687 58.687 57.749 0.938 RESID 13 (H): CB 30.021 30.021 29.912 0.109 RESID 13 (H): H 7.861 7.861 8.002 -0.141 RESID 14 (L): N 115.595 115.595 119.490 -3.895 RESID 14 (L): C 179.092 179.092 177.862 1.230 RESID 14 (L): CA 56.641 56.641 56.178 0.463 RESID 14 (L): CB 41.020 41.020 42.529 -1.509 RESID 14 (L): H 8.376 8.376 8.344 0.032 RESID 15 (R): N 115.006 115.006 118.814 -3.808 RESID 15 (R): C 176.265 176.265 176.505 -0.240 RESID 15 (R): CA 59.884 59.884 58.700 1.184 RESID 15 (R): CB 29.072 29.072 30.294 -1.222 RESID 15 (R): H 8.074 8.074 8.117 -0.043 RESID 16 (S): N 107.778 107.778 109.263 -1.485 RESID 16 (S): C 176.009 176.009 174.889 1.120 RESID 16 (S): CA 57.244 57.244 58.865 -1.621 RESID 16 (S): CB 63.525 63.525 63.417 0.108 RESID 16 (S): H 7.136 7.136 8.018 -0.882 RESID 17 (R): N 121.532 121.532 120.820 0.712 RESID 17 (R): C 174.482 174.482 175.456 -0.974 RESID 17 (R): CA 56.322 56.322 55.419 0.903 RESID 17 (R): CB 31.830 31.830 31.705 0.125 RESID 17 (R): H 7.913 7.913 7.579 0.334 RESID 18 (L): N 121.305 121.305 120.328 0.977 RESID 18 (L): C 176.283 176.283 175.827 0.456 RESID 18 (L): CA 54.698 54.698 55.523 -0.824 RESID 18 (L): CB 43.055 43.055 42.753 0.302 RESID 18 (L): H 8.812 8.812 7.824 0.988 RESID 19 (A): N 125.293 125.293 122.005 3.288 RESID 19 (A): C 173.780 173.780 175.201 -1.421 RESID 19 (A): CA 50.802 50.802 51.861 -1.059 RESID 19 (A): CB 22.853 22.853 21.940 0.913 RESID 19 (A): H 8.790 8.790 7.933 0.857 RESID 20 (F): N 113.117 113.117 114.013 -0.896 RESID 20 (F): C 172.708 172.708 173.001 -0.293 RESID 20 (F): CA 55.598 55.598 56.789 -1.191 RESID 20 (F): CB 41.725 41.725 42.026 -0.301 RESID 20 (F): H 8.925 8.925 8.325 0.600 RESID 21 (E): N 121.532 121.532 120.847 0.685 RESID 21 (E): C 174.830 174.830 174.621 0.209 RESID 21 (E): CA 54.963 54.963 55.259 -0.296 RESID 21 (E): CB 30.343 30.343 32.797 -2.454 RESID 21 (E): H 7.972 7.972 9.019 -1.047 RESID 22 (Y): N 125.339 125.339 127.135 -1.796 RESID 22 (Y): C 174.864 174.864 174.973 -0.109 RESID 22 (Y): CA 55.288 55.288 56.839 -1.551 RESID 22 (Y): CB 39.859 39.859 41.050 -1.191 RESID 22 (Y): H 9.016 9.016 9.274 -0.258 RESID 23 (N): N 127.024 127.024 126.540 0.484 RESID 23 (N): C 175.410 175.410 175.173 0.237 RESID 23 (N): CA 53.054 53.054 53.801 -0.747 RESID 23 (N): CB 36.261 36.261 37.120 -0.859 RESID 23 (N): H 9.181 9.181 9.109 0.072 RESID 24 (G): N 102.755 102.755 102.511 0.244 RESID 24 (G): C 173.626 173.626 174.185 -0.559 RESID 24 (G): CA 44.935 44.935 44.991 -0.056 RESID 24 (G): H 8.666 8.666 8.154 0.512 RESID 25 (Q): N 118.722 118.722 120.616 -1.894 RESID 25 (Q): C 173.657 173.657 175.220 -1.563 RESID 25 (Q): CA 53.233 53.233 55.680 -2.447 RESID 25 (Q): CB 30.805 30.805 29.660 1.145 RESID 25 (Q): H 7.708 7.708 8.036 -0.328 RESID 26 (L): N 123.526 123.526 124.132 -0.606 RESID 26 (L): C 175.842 175.842 176.675 -0.833 RESID 26 (L): CA 53.986 53.986 54.114 -0.128 RESID 26 (L): CB 40.807 40.807 43.303 -2.497 RESID 26 (L): H 8.543 8.543 8.476 0.067 RESID 27 (I): N 129.462 129.462 124.274 5.188 RESID 27 (I): C 175.085 175.085 174.119 0.966 RESID 27 (I): CA 58.973 58.973 58.977 -0.004 RESID 27 (I): CB 35.552 35.552 37.817 -2.265 RESID 27 (I): H 8.989 8.989 8.939 0.050 RESID 28 (K): N 125.157 125.157 126.275 -1.118 RESID 28 (K): C 176.725 176.725 175.545 1.180 RESID 28 (K): CA 56.810 56.810 55.920 0.890 RESID 28 (K): CB 31.817 31.817 32.954 -1.137 RESID 28 (K): H 8.311 8.311 8.327 -0.016 RESID 29 (I): N 125.565 125.565 121.365 4.200 RESID 29 (I): C 175.685 175.685 174.913 0.772 RESID 29 (I): CA 60.405 60.405 60.056 0.348 RESID 29 (I): CB 37.031 37.031 39.447 -2.416 RESID 29 (I): H 8.209 8.209 7.923 0.286 RESID 30 (L): N 127.831 127.831 120.440 7.391 RESID 30 (L): C 178.794 178.794 177.851 0.943 RESID 30 (L): CA 54.443 54.443 52.992 1.451 RESID 30 (L): CB 40.836 40.836 46.197 -5.361 RESID 30 (L): H 9.027 9.027 8.307 0.720 RESID 31 (S): N 116.864 116.864 118.922 -2.058 RESID 31 (S): C 177.464 177.464 176.790 0.674 RESID 31 (S): CA 61.180 61.180 62.533 -1.353 RESID 31 (S): CB 62.105 62.105 62.992 -0.887 RESID 31 (S): H 8.887 8.887 9.043 -0.156 RESID 32 (K): N 114.825 114.825 120.405 -5.580 RESID 32 (K): C 176.243 176.243 177.155 -0.912 RESID 32 (K): CA 57.292 57.292 58.365 -1.073 RESID 32 (K): CB 30.266 30.266 32.170 -1.904 RESID 32 (K): H 8.290 8.290 8.429 -0.139 RESID 33 (N): N 117.564 117.564 114.674 2.890 RESID 33 (N): C 172.253 172.253 173.889 -1.636 RESID 33 (N): CA 52.091 52.091 53.060 -0.969 RESID 33 (N): CB 38.339 38.339 40.147 -1.808 RESID 33 (N): H 8.051 8.051 7.910 0.141 RESID 34 (I): N 118.949 118.949 120.583 -1.634 RESID 34 (I): C 175.343 175.343 174.845 0.498 RESID 34 (I): CA 60.553 60.553 60.305 0.248 RESID 34 (I): CB 38.867 38.867 41.463 -2.596 RESID 34 (I): H 7.670 7.670 7.878 -0.208 RESID 35 (V): N 128.355 128.355 126.402 1.953 RESID 35 (V): C 175.543 175.543 174.533 1.010 RESID 35 (V): CA 60.014 60.014 60.128 -0.114 RESID 35 (V): CB 34.231 34.231 36.219 -1.988 RESID 35 (V): H 9.698 9.698 9.200 0.498 RESID 36 (A): N 129.553 129.553 131.259 -1.706 RESID 36 (A): C 177.015 177.015 177.026 -0.011 RESID 36 (A): CA 52.396 52.396 51.522 0.874 RESID 36 (A): CB 17.622 17.622 18.227 -0.605 RESID 36 (A): H 8.917 8.917 8.474 0.443 RESID 37 (V): N 115.006 115.006 121.478 -6.472 RESID 37 (V): C 174.649 174.649 176.080 -1.431 RESID 37 (V): CA 59.321 59.321 60.263 -0.942 RESID 37 (V): CB 32.386 32.386 33.585 -1.199 RESID 37 (V): H 8.214 8.214 7.448 0.766 RESID 38 (G): N 109.387 109.387 108.809 0.578 RESID 38 (G): C 174.152 174.152 176.537 -2.385 RESID 38 (G): CA 45.497 45.497 45.515 -0.018 RESID 38 (G): H 8.677 8.677 8.333 0.344 RESID 39 (S): N 116.776 116.776 119.695 -2.919 RESID 39 (S): C 175.129 175.129 176.708 -1.579 RESID 39 (S): CA 60.036 60.036 61.967 -1.931 RESID 39 (S): CB 61.522 61.522 63.040 -1.518 RESID 39 (S): H 9.705 9.705 8.635 1.070 RESID 40 (L): N 113.696 113.696 119.802 -6.106 RESID 40 (L): C 180.558 180.558 178.686 1.872 RESID 40 (L): CA 58.373 58.373 57.387 0.986 RESID 40 (L): CB 41.877 41.877 41.121 0.756 RESID 40 (L): H 7.311 7.311 7.918 -0.607 RESID 41 (R): N 121.162 121.162 117.622 3.540 RESID 41 (R): C 176.964 176.964 177.624 -0.660 RESID 41 (R): CA 58.451 58.451 57.503 0.948 RESID 41 (R): CB 28.205 28.205 30.684 -2.479 RESID 41 (R): H 6.999 6.999 7.876 -0.877 RESID 42 (R): N 111.109 111.109 117.513 -6.404 RESID 42 (R): C 172.564 172.564 175.890 -3.326 RESID 42 (R): CA 56.380 56.380 56.796 -0.416 RESID 42 (R): CB 28.349 28.349 30.713 -2.364 RESID 42 (R): H 7.041 7.041 7.500 -0.459 RESID 43 (E): N 111.924 111.924 115.294 -3.370 RESID 43 (E): C 176.202 176.202 174.922 1.280 RESID 43 (E): CA 56.454 56.454 57.314 -0.860 RESID 43 (E): CB 25.301 25.301 26.944 -1.643 RESID 43 (E): H 7.757 7.757 7.984 -0.227 RESID 44 (E): N 117.861 117.861 119.288 -1.427 RESID 44 (E): C 175.197 175.197 176.142 -0.945 RESID 44 (E): CA 56.128 56.128 56.225 -0.097 RESID 44 (E): CB 28.559 28.559 30.336 -1.777 RESID 44 (E): H 7.461 7.461 7.786 -0.325 RESID 45 (K): N 115.051 115.051 123.370 -8.319 RESID 45 (K): C 177.733 177.733 176.069 1.664 RESID 45 (K): CA 59.055 59.055 58.319 0.736 RESID 45 (K): CB 32.027 32.027 33.226 -1.199 RESID 45 (K): H 8.123 8.123 8.717 -0.594 RESID 46 (M): N 114.009 114.009 117.363 -3.354 RESID 46 (M): C 174.067 174.067 174.727 -0.660 RESID 46 (M): CA 52.477 52.477 54.530 -2.053 RESID 46 (M): CB 33.974 33.974 34.151 -0.177 RESID 46 (M): H 7.767 7.767 7.397 0.370 RESID 47 (L): N 120.263 120.263 120.876 -0.613 RESID 47 (L): C 177.669 177.669 175.495 2.174 RESID 47 (L): CA 52.201 52.201 53.447 -1.246 RESID 47 (L): CB 42.908 42.908 43.053 -0.145 RESID 47 (L): H 9.481 9.481 8.588 0.893 RESID 48 (N): N 118.632 118.632 117.593 1.039 RESID 48 (N): C 174.715 174.715 174.089 0.626 RESID 48 (N): CA 55.501 55.501 53.680 1.821 RESID 48 (N): CB 38.828 38.828 41.285 -2.457 RESID 48 (N): H 9.388 9.388 8.977 0.411 RESID 49 (D): N 115.867 115.867 117.137 -1.270 RESID 49 (D): C 174.111 174.111 174.846 -0.735 RESID 49 (D): CA 51.201 51.201 52.446 -1.245 RESID 49 (D): CB 40.077 40.077 43.867 -3.790 RESID 49 (D): H 7.670 7.670 7.924 -0.254 RESID 50 (V): N 119.185 119.185 119.316 -0.131 RESID 50 (V): C 172.333 172.333 174.736 -2.403 RESID 50 (V): CA 61.915 61.915 60.849 1.065 RESID 50 (V): CB 32.965 32.965 33.039 -0.074 RESID 50 (V): H 8.339 8.339 7.876 0.463 RESID 51 (D): N 124.704 124.704 127.056 -2.352 RESID 51 (D): C 173.725 173.725 175.441 -1.716 RESID 51 (D): CA 53.028 53.028 53.456 -0.428 RESID 51 (D): CB 43.829 43.829 43.030 0.799 RESID 51 (D): H 8.984 8.984 8.360 0.624 RESID 52 (L): N 120.943 120.943 120.533 0.410 RESID 52 (L): C 173.045 173.045 174.329 -1.284 RESID 52 (L): CA 52.871 52.871 54.169 -1.298 RESID 52 (L): CB 44.253 44.253 45.474 -1.220 RESID 52 (L): H 9.081 9.081 7.778 1.303 RESID 53 (L): N 123.027 123.027 125.248 -2.221 RESID 53 (L): C 173.750 173.750 175.173 -1.423 RESID 53 (L): CA 52.333 52.333 53.567 -1.234 RESID 53 (L): CB 45.008 45.008 45.511 -0.503 RESID 53 (L): H 9.146 9.146 9.137 0.009 RESID 54 (I): N 126.562 126.562 124.547 2.015 RESID 54 (I): C 175.132 175.132 175.408 -0.276 RESID 54 (I): CA 58.598 58.598 59.783 -1.185 RESID 54 (I): CB 38.561 38.561 39.767 -1.206 RESID 54 (I): H 9.440 9.440 9.249 0.191 RESID 55 (I): N 126.879 126.879 128.317 -1.438 RESID 55 (I): C 175.655 175.655 175.516 0.139 RESID 55 (I): CA 57.561 57.561 60.391 -2.830 RESID 55 (I): CB 34.306 34.306 39.332 -5.026 RESID 55 (I): H 9.381 9.381 8.334 1.047 RESID 56 (V): N 128.936 128.936 124.554 4.382 RESID 56 (V): C 176.389 176.389 174.339 2.050 RESID 56 (V): CA 58.630 58.630 58.411 0.219 RESID 56 (V): CB 32.784 32.784 33.976 -1.192 RESID 56 (V): H 9.227 9.227 8.789 0.438 RESID 58 (E): N 112.423 112.423 118.849 -6.426 RESID 58 (E): C 175.946 175.946 176.729 -0.783 RESID 58 (E): CA 54.300 54.300 55.863 -1.563 RESID 58 (E): CB 32.097 32.097 30.952 1.145 RESID 58 (E): H 6.685 6.685 8.386 -1.701 RESID 59 (K): N 125.293 125.293 121.900 3.393 RESID 59 (K): C 179.248 179.248 175.756 3.492 RESID 59 (K): CA 59.774 59.774 56.487 3.287 RESID 59 (K): CB 31.077 31.077 31.178 -0.102 RESID 59 (K): H 9.108 9.108 8.565 0.543 RESID 60 (K): N 117.408 117.408 117.528 -0.120 RESID 60 (K): C 177.198 177.198 176.298 0.900 RESID 60 (K): CA 58.213 58.213 56.568 1.645 RESID 60 (K): CB 30.583 30.583 33.109 -2.526 RESID 60 (K): H 9.102 9.102 7.029 2.073 RESID 61 (L): N 114.779 114.779 120.042 -5.263 RESID 61 (L): C 178.790 178.790 178.820 -0.030 RESID 61 (L): CA 55.024 55.024 57.759 -2.735 RESID 61 (L): CB 40.864 40.864 41.135 -0.271 RESID 61 (L): H 7.455 7.455 7.726 -0.271 RESID 62 (L): N 119.629 119.629 118.571 1.058 RESID 62 (L): C 177.762 177.762 178.602 -0.840 RESID 62 (L): CA 58.198 58.198 58.093 0.105 RESID 62 (L): CB 40.731 40.731 41.824 -1.093 RESID 62 (L): H 7.714 7.714 7.404 0.310 RESID 63 (K): N 112.921 112.921 115.943 -3.022 RESID 63 (K): C 175.386 175.386 177.705 -2.319 RESID 63 (K): CA 57.356 57.356 57.839 -0.483 RESID 63 (K): CB 30.963 30.963 32.278 -1.315 RESID 63 (K): H 7.751 7.751 8.023 -0.272 RESID 64 (H): N 112.468 112.468 117.323 -4.855 RESID 64 (H): C 176.081 176.081 176.642 -0.561 RESID 64 (H): CA 55.769 55.769 57.667 -1.898 RESID 64 (H): CB 32.370 32.370 30.785 1.585 RESID 64 (H): H 7.697 7.697 7.776 -0.079 RESID 65 (V): N 117.499 117.499 115.752 1.747 RESID 65 (V): C 174.301 174.301 176.293 -1.992 RESID 65 (V): CA 66.330 66.330 63.575 2.755 RESID 65 (V): CB 29.360 29.360 31.444 -2.084 RESID 65 (V): H 6.917 6.917 7.012 -0.095 RESID 66 (L): N 113.873 113.873 119.731 -5.858 RESID 66 (L): CA 57.850 57.850 57.636 0.213 RESID 66 (L): CB 36.058 36.058 39.706 -3.647 RESID 66 (L): H 9.102 9.102 7.827 1.275 RESID 68 (N): N 110.792 110.792 116.683 -5.891 RESID 68 (N): C 174.877 174.877 173.148 1.729 RESID 68 (N): CA 50.815 50.815 52.721 -1.907 RESID 68 (N): CB 40.311 40.311 40.899 -0.588 RESID 68 (N): H 7.234 7.234 8.249 -1.015 RESID 69 (I): N 122.348 122.348 124.872 -2.524 RESID 69 (I): CA 59.912 59.912 60.397 -0.485 RESID 69 (I): CB 38.038 38.038 40.557 -2.519 RESID 69 (I): H 7.428 7.428 8.566 -1.138 RESID 70 (R): N 125.701 125.701 126.938 -1.237 RESID 70 (R): C 174.596 174.596 173.387 1.209 RESID 70 (R): CA 53.161 53.161 54.944 -1.782 RESID 70 (R): CB 32.453 32.453 32.635 -0.182 RESID 70 (R): H 9.083 9.083 8.966 0.117 RESID 71 (I): N 118.496 118.496 121.214 -2.718 RESID 71 (I): C 175.625 175.625 174.873 0.752 RESID 71 (I): CA 59.776 59.776 59.593 0.183 RESID 71 (I): CB 37.967 37.967 40.879 -2.912 RESID 71 (I): H 7.864 7.864 8.416 -0.552 RESID 72 (K): N 127.423 127.423 130.182 -2.759 RESID 72 (K): C 177.659 177.659 177.203 0.456 RESID 72 (K): CA 57.428 57.428 57.774 -0.346 RESID 72 (K): CB 31.374 31.374 32.240 -0.866 RESID 72 (K): H 8.720 8.720 9.031 -0.311 RESID 73 (G): N 112.604 112.604 111.406 1.198 RESID 73 (G): C 173.729 173.729 173.680 0.049 RESID 73 (G): CA 45.831 45.831 44.828 1.002 RESID 73 (G): H 8.930 8.930 8.834 0.096 RESID 74 (L): N 119.538 119.538 121.095 -1.557 RESID 74 (L): C 175.802 175.802 175.207 0.595 RESID 74 (L): CA 53.661 53.661 53.639 0.021 RESID 74 (L): CB 44.053 44.053 45.173 -1.120 RESID 74 (L): H 7.547 7.547 7.460 0.087 RESID 75 (S): N 118.994 118.994 119.070 -0.076 RESID 75 (S): C 173.111 173.111 173.080 0.031 RESID 75 (S): CA 57.696 57.696 58.087 -0.391 RESID 75 (S): CB 63.073 63.073 62.820 0.253 RESID 75 (S): H 9.076 9.076 8.899 0.177 RESID 76 (F): N 117.802 117.802 121.264 -3.462 RESID 76 (F): C 173.564 173.564 174.696 -1.132 RESID 76 (F): CA 55.409 55.409 55.851 -0.442 RESID 76 (F): CB 41.843 41.843 41.851 -0.008 RESID 76 (F): H 8.119 8.119 7.685 0.434 RESID 77 (S): N 113.918 113.918 117.712 -3.794 RESID 77 (S): C 173.194 173.194 173.086 0.108 RESID 77 (S): CA 55.999 55.999 57.663 -1.664 RESID 77 (S): CB 65.218 65.218 65.586 -0.368 RESID 77 (S): H 8.989 8.989 8.751 0.238 RESID 78 (V): N 123.662 123.662 126.098 -2.436 RESID 78 (V): C 176.057 176.057 175.749 0.308 RESID 78 (V): CA 62.091 62.091 62.412 -0.321 RESID 78 (V): CB 32.294 32.294 32.418 -0.124 RESID 78 (V): H 8.995 8.995 8.842 0.153 RESID 79 (K): N 129.417 129.417 129.088 0.329 RESID 79 (K): C 176.436 176.436 174.567 1.869 RESID 79 (K): CA 57.652 57.652 54.617 3.035 RESID 79 (K): CB 32.473 32.473 36.435 -3.962 RESID 79 (K): H 9.425 9.425 8.696 0.729 RESID 80 (V): N 108.616 108.616 121.658 -13.042 RESID 80 (V): CA 59.097 59.097 61.642 -2.545 RESID 80 (V): CB 34.082 34.082 34.113 -0.031 RESID 80 (V): H 7.380 7.380 8.447 -1.067 RESID 81 (C): N 123.254 123.254 129.581 -6.327 RESID 81 (C): C 172.053 172.053 173.701 -1.648 RESID 81 (C): CA 59.739 59.739 57.669 2.070 RESID 81 (C): CB 27.332 27.332 27.742 -0.410 RESID 81 (C): H 9.759 9.759 8.603 1.156 RESID 82 (G): N 118.450 118.450 113.459 4.991 RESID 82 (G): C 171.814 171.814 174.655 -2.841 RESID 82 (G): CA 44.353 44.353 45.082 -0.729 RESID 82 (G): H 8.537 8.537 7.773 0.764 RESID 83 (E): N 113.964 113.964 120.324 -6.360 RESID 83 (E): C 179.320 179.320 176.681 2.639 RESID 83 (E): CA 57.675 57.675 57.314 0.361 RESID 83 (E): CB 29.907 29.907 29.403 0.504 RESID 83 (E): H 8.473 8.473 8.710 -0.237 RESID 84 (R): N 117.544 117.544 116.368 1.176 RESID 84 (R): C 177.252 177.252 175.900 1.352 RESID 84 (R): CA 54.504 54.504 54.865 -0.361 RESID 84 (R): CB 31.546 31.546 31.378 0.168 RESID 84 (R): H 9.760 9.760 8.334 1.426 RESID 85 (K): N 124.160 124.160 118.243 5.917 RESID 85 (K): C 173.379 173.379 174.897 -1.518 RESID 85 (K): CA 55.232 55.232 55.702 -0.470 RESID 85 (K): CB 34.212 34.212 37.298 -3.086 RESID 85 (K): H 8.494 8.494 7.571 0.923 RESID 86 (C): N 126.472 126.472 119.048 7.424 RESID 86 (C): C 171.935 171.935 172.842 -0.907 RESID 86 (C): CA 55.878 55.878 57.201 -1.323 RESID 86 (C): CB 30.304 30.304 30.586 -0.282 RESID 86 (C): H 9.221 9.221 9.048 0.173 RESID 87 (V): N 126.426 126.426 123.304 3.122 RESID 87 (V): C 173.760 173.760 174.090 -0.330 RESID 87 (V): CA 61.333 61.333 61.680 -0.347 RESID 87 (V): CB 33.338 33.338 33.062 0.276 RESID 87 (V): H 8.623 8.623 8.763 -0.140 RESID 88 (L): N 125.701 125.701 126.735 -1.034 RESID 88 (L): C 175.424 175.424 175.083 0.341 RESID 88 (L): CA 52.085 52.085 53.378 -1.293 RESID 88 (L): CB 44.544 44.544 46.673 -2.129 RESID 88 (L): H 9.592 9.592 8.953 0.639 RESID 89 (F): N 118.314 118.314 122.500 -4.186 RESID 89 (F): C 177.068 177.068 175.855 1.213 RESID 89 (F): CA 55.875 55.875 56.377 -0.502 RESID 89 (F): CB 38.837 38.837 39.059 -0.222 RESID 89 (F): H 8.979 8.979 8.435 0.544 RESID 90 (I): N 119.039 119.039 118.629 0.410 RESID 90 (I): C 173.692 173.692 174.693 -1.001 RESID 90 (I): CA 58.672 58.672 59.933 -1.261 RESID 90 (I): CB 40.183 40.183 39.994 0.189 RESID 90 (I): H 9.447 9.447 8.424 1.023 RESID 91 (E): N 122.801 122.801 125.042 -2.241 RESID 91 (E): C 175.565 175.565 174.581 0.984 RESID 91 (E): CA 54.465 54.465 55.047 -0.582 RESID 91 (E): CB 29.662 29.662 33.370 -3.708 RESID 91 (E): H 8.360 8.360 8.760 -0.400 RESID 92 (W): N 126.018 126.018 123.556 2.462 RESID 92 (W): C 175.070 175.070 174.921 0.149 RESID 92 (W): CA 56.190 56.190 56.804 -0.614 RESID 92 (W): CB 30.582 30.582 31.379 -0.797 RESID 92 (W): H 9.425 9.425 8.516 0.909 RESID 93 (E): N 126.381 126.381 119.538 6.843 RESID 93 (E): C 175.637 175.637 175.593 0.044 RESID 93 (E): CA 56.769 56.769 57.546 -0.777 RESID 93 (E): CB 25.944 25.944 28.445 -2.501 RESID 93 (E): H 8.914 8.914 8.958 -0.044 RESID 94 (K): N 107.891 107.891 111.283 -3.392 RESID 94 (K): C 175.359 175.359 175.885 -0.526 RESID 94 (K): CA 57.429 57.429 57.053 0.376 RESID 94 (K): CB 28.642 28.642 30.416 -1.774 RESID 94 (K): H 8.634 8.634 8.545 0.089 RESID 95 (K): N 120.490 120.490 117.856 2.634 RESID 95 (K): C 174.369 174.369 173.828 0.541 RESID 95 (K): CA 54.353 54.353 54.417 -0.064 RESID 95 (K): CB 34.463 34.463 36.063 -1.600 RESID 95 (K): H 7.924 7.924 7.676 0.248 RESID 96 (T): N 115.278 115.278 112.036 3.242 RESID 96 (T): C 174.317 174.317 173.269 1.048 RESID 96 (T): CA 61.203 61.203 60.459 0.744 RESID 96 (T): CB 69.348 69.348 69.978 -0.630 RESID 96 (T): H 7.967 7.967 7.708 0.259 RESID 97 (Y): N 123.254 123.254 124.934 -1.680 RESID 97 (Y): C 173.320 173.320 174.726 -1.406 RESID 97 (Y): CA 55.884 55.884 56.067 -0.183 RESID 97 (Y): CB 41.136 41.136 41.748 -0.612 RESID 97 (Y): H 9.232 9.232 9.028 0.204 RESID 98 (Q): N 122.574 122.574 119.062 3.512 RESID 98 (Q): C 172.781 172.781 174.802 -2.021 RESID 98 (Q): CA 55.171 55.171 55.427 -0.256 RESID 98 (Q): CB 28.399 28.399 30.187 -1.788 RESID 98 (Q): H 9.000 9.000 8.943 0.057 RESID 99 (L): N 130.218 130.218 126.281 3.937 RESID 99 (L): C 172.806 172.806 174.486 -1.680 RESID 99 (L): CA 52.050 52.050 53.499 -1.450 RESID 99 (L): CB 44.752 44.752 45.056 -0.304 RESID 99 (L): H 9.246 9.246 9.056 0.190 RESID 100 (D): N 124.931 124.931 127.507 -2.576 RESID 100 (D): C 172.626 172.626 174.339 -1.713 RESID 100 (D): CA 50.430 50.430 53.537 -3.107 RESID 100 (D): CB 37.328 37.328 42.963 -5.635 RESID 100 (D): H 9.253 9.253 8.285 0.968 RESID 101 (L): N 119.402 119.402 120.256 -0.854 RESID 101 (L): C 173.869 173.869 174.649 -0.780 RESID 101 (L): CA 51.655 51.655 52.843 -1.188 RESID 101 (L): CB 44.166 44.166 43.414 0.752 RESID 101 (L): H 8.726 8.726 7.852 0.874 RESID 102 (F): N 117.952 117.952 120.816 -2.864 RESID 102 (F): C 175.853 175.853 175.584 0.269 RESID 102 (F): CA 53.282 53.282 55.108 -1.826 RESID 102 (F): CB 41.824 41.824 41.073 0.751 RESID 102 (F): H 8.236 8.236 8.741 -0.505 RESID 103 (T): N 106.853 106.853 118.539 -11.686 RESID 103 (T): C 175.154 175.154 173.625 1.529 RESID 103 (T): CA 57.685 57.685 60.626 -2.941 RESID 103 (T): CB 71.037 71.037 69.042 1.995 RESID 103 (T): H 7.917 7.917 8.271 -0.354 RESID 104 (A): N 122.348 122.348 128.608 -6.260 RESID 104 (A): C 175.947 175.947 174.769 1.178 RESID 104 (A): CA 49.807 49.807 50.035 -0.228 RESID 104 (A): CB 22.428 22.428 22.647 -0.219 RESID 104 (A): H 8.930 8.930 9.031 -0.101 RESID 105 (L): N 119.855 119.855 119.506 0.349 RESID 105 (L): C 179.628 179.628 178.196 1.432 RESID 105 (L): CA 53.123 53.123 52.986 0.137 RESID 105 (L): CB 41.334 41.334 44.112 -2.778 RESID 105 (L): H 8.316 8.316 9.250 -0.934 RESID 106 (A): N 123.662 123.662 122.726 0.936 RESID 106 (A): C 181.056 181.056 177.907 3.149 RESID 106 (A): CA 56.349 56.349 54.934 1.415 RESID 106 (A): CB 17.315 17.315 18.578 -1.263 RESID 106 (A): H 8.306 8.306 8.175 0.131 RESID 107 (E): N 114.825 114.825 114.526 0.299 RESID 107 (E): C 177.854 177.854 177.021 0.833 RESID 107 (E): CA 58.386 58.386 57.825 0.561 RESID 107 (E): CB 27.844 27.844 29.306 -1.462 RESID 107 (E): H 9.754 9.754 8.644 1.110 RESID 108 (E): N 115.097 115.097 117.867 -2.770 RESID 108 (E): C 178.001 178.001 177.604 0.397 RESID 108 (E): CA 54.926 54.926 56.727 -1.801 RESID 108 (E): CB 30.001 30.001 29.878 0.123 RESID 108 (E): H 7.859 7.859 7.687 0.172 RESID 109 (K): N 118.360 118.360 122.072 -3.712 RESID 109 (K): C 172.691 172.691 175.878 -3.187 RESID 109 (K): CA 62.902 62.902 61.295 1.607 RESID 109 (K): CB 30.541 30.541 30.650 -0.109 RESID 109 (K): H 7.660 7.660 7.795 -0.135 RESID 111 (Y): N 114.054 114.054 117.790 -3.736 RESID 111 (Y): C 179.764 179.764 178.145 1.619 RESID 111 (Y): CA 58.998 58.998 59.997 -0.999 RESID 111 (Y): CB 35.956 35.956 37.033 -1.077 RESID 111 (Y): H 6.583 6.583 7.903 -1.320 RESID 112 (A): N 124.749 124.749 122.073 2.676 RESID 112 (A): C 179.430 179.430 179.499 -0.069 RESID 112 (A): CA 54.969 54.969 54.848 0.121 RESID 112 (A): CB 18.812 18.812 18.816 -0.004 RESID 112 (A): H 8.753 8.753 8.270 0.483 RESID 113 (I): N 119.130 119.130 120.152 -1.022 RESID 113 (I): C 178.646 178.646 178.464 0.182 RESID 113 (I): CA 66.401 66.401 63.943 2.458 RESID 113 (I): CB 37.237 37.237 36.503 0.734 RESID 113 (I): H 8.946 8.946 8.802 0.144 RESID 114 (F): N 121.758 121.758 121.270 0.488 RESID 114 (F): C 177.954 177.954 176.904 1.050 RESID 114 (F): CA 59.777 59.777 61.881 -2.104 RESID 114 (F): CB 39.064 39.064 38.570 0.494 RESID 114 (F): H 7.940 7.940 8.330 -0.390 RESID 115 (H): N 116.547 116.547 118.809 -2.262 RESID 115 (H): C 176.161 176.161 176.411 -0.250 RESID 115 (H): CA 59.119 59.119 59.588 -0.469 RESID 115 (H): CB 31.067 31.067 29.623 1.444 RESID 115 (H): H 7.767 7.767 7.947 -0.180 RESID 116 (F): N 109.387 109.387 114.122 -4.735 RESID 116 (F): C 177.282 177.282 177.123 0.159 RESID 116 (F): CA 61.434 61.434 60.077 1.357 RESID 116 (F): CB 37.255 37.255 39.526 -2.271 RESID 116 (F): H 8.989 8.989 8.132 0.857 RESID 117 (T): N 116.864 116.864 114.545 2.319 RESID 117 (T): C 172.889 172.889 175.224 -2.335 RESID 117 (T): CA 66.997 66.997 64.941 2.056 RESID 117 (T): CB 67.948 67.948 69.381 -1.433 RESID 117 (T): H 7.988 7.988 8.205 -0.217 RESID 118 (G): N 103.320 103.320 109.328 -6.008 RESID 118 (G): C 176.912 176.912 171.647 5.265 RESID 118 (G): CA 44.182 44.182 42.757 1.425 RESID 118 (G): H 6.550 6.550 7.383 -0.833 RESID 120 (V): N 120.671 120.671 124.050 -3.379 RESID 120 (V): C 176.283 176.283 177.234 -0.951 RESID 120 (V): CA 66.940 66.940 64.820 2.120 RESID 120 (V): CB 29.852 29.852 31.912 -2.060 RESID 120 (V): H 8.408 8.408 8.542 -0.134 RESID 121 (S): N 111.789 111.789 115.187 -3.398 RESID 121 (S): C 175.658 175.658 175.986 -0.328 RESID 121 (S): CA 60.814 60.814 60.751 0.063 RESID 121 (S): CB 60.253 60.253 62.710 -2.457 RESID 121 (S): H 8.290 8.290 8.042 0.248 RESID 122 (Y): N 123.254 123.254 123.511 -0.257 RESID 122 (Y): C 174.611 174.611 176.052 -1.441 RESID 122 (Y): CA 58.546 58.546 60.211 -1.665 RESID 122 (Y): CB 38.139 38.139 38.332 -0.193 RESID 122 (Y): H 6.303 6.303 7.646 -1.343 RESID 123 (L): N 114.825 114.825 118.559 -3.734 RESID 123 (L): C 178.891 178.891 178.219 0.672 RESID 123 (L): CA 56.779 56.779 56.779 0.000 RESID 123 (L): CB 40.638 40.638 41.931 -1.293 RESID 123 (L): H 6.965 6.965 7.607 -0.642 RESID 124 (I): N 114.915 114.915 119.320 -4.405 RESID 124 (I): C 177.187 177.187 177.623 -0.436 RESID 124 (I): CA 64.431 64.431 65.138 -0.706 RESID 124 (I): CB 36.555 36.555 37.469 -0.914 RESID 124 (I): H 7.531 7.531 7.257 0.274 RESID 125 (R): N 115.278 115.278 117.558 -2.280 RESID 125 (R): C 178.473 178.473 176.373 2.100 RESID 125 (R): CA 58.459 58.459 58.403 0.056 RESID 125 (R): CB 27.079 27.079 28.866 -1.787 RESID 125 (R): H 6.809 6.809 7.709 -0.900 RESID 126 (I): N 124.160 124.160 117.028 7.132 RESID 126 (I): C 178.172 178.172 176.077 2.095 RESID 126 (I): CA 60.927 60.927 61.773 -0.846 RESID 126 (I): CB 34.466 34.466 38.972 -4.506 RESID 126 (I): H 7.408 7.408 7.162 0.246 RESID 127 (R): N 117.136 117.136 121.911 -4.775 RESID 127 (R): C 179.227 179.227 178.013 1.214 RESID 127 (R): CA 60.216 60.216 58.334 1.882 RESID 127 (R): CB 27.789 27.789 29.570 -1.781 RESID 127 (R): H 8.230 8.230 7.832 0.398 RESID 128 (A): N 121.305 121.305 121.693 -0.388 RESID 128 (A): C 179.933 179.933 178.883 1.050 RESID 128 (A): CA 54.706 54.706 54.605 0.101 RESID 128 (A): CB 18.338 18.338 18.148 0.190 RESID 128 (A): H 8.666 8.666 8.508 0.158 RESID 129 (A): N 120.943 120.943 121.505 -0.562 RESID 129 (A): C 181.336 181.336 180.125 1.211 RESID 129 (A): CA 54.708 54.708 54.521 0.187 RESID 129 (A): CB 16.860 16.860 18.402 -1.542 RESID 129 (A): H 7.837 7.837 7.527 0.310 RESID 130 (L): N 117.726 117.726 118.394 -0.668 RESID 130 (L): C 179.432 179.432 179.365 0.067 RESID 130 (L): CA 57.176 57.176 57.471 -0.295 RESID 130 (L): CB 40.566 40.566 41.687 -1.121 RESID 130 (L): H 8.114 8.114 7.891 0.223 RESID 131 (K): N 124.115 124.115 119.288 4.827 RESID 131 (K): C 181.452 181.452 178.883 2.569 RESID 131 (K): CA 58.886 58.886 58.530 0.356 RESID 131 (K): CB 32.198 32.198 31.698 0.500 RESID 131 (K): H 8.849 8.849 7.807 1.042 RESID 132 (K): N 119.447 119.447 118.435 1.012 RESID 132 (K): C 177.607 177.607 177.483 0.124 RESID 132 (K): CA 57.952 57.952 57.718 0.235 RESID 132 (K): CB 31.425 31.425 32.164 -0.739 RESID 132 (K): H 7.778 7.778 7.509 0.269 RESID 133 (K): N 116.638 116.638 116.479 0.159 RESID 133 (K): C 174.681 174.681 176.249 -1.568 RESID 133 (K): CA 55.078 55.078 55.438 -0.360 RESID 133 (K): CB 31.640 31.640 32.315 -0.675 RESID 133 (K): H 7.617 7.617 7.705 -0.088 RESID 134 (N): N 110.792 110.792 117.001 -6.209 RESID 134 (N): C 174.034 174.034 173.349 0.685 RESID 134 (N): CA 54.615 54.615 54.093 0.523 RESID 134 (N): CB 36.052 36.052 37.189 -1.137 RESID 134 (N): H 8.123 8.123 7.806 0.317 RESID 135 (Y): N 115.867 115.867 119.727 -3.860 RESID 135 (Y): C 175.122 175.122 173.585 1.537 RESID 135 (Y): CA 56.752 56.752 56.154 0.598 RESID 135 (Y): CB 41.916 41.916 41.758 0.158 RESID 135 (Y): H 8.133 8.133 7.858 0.275 RESID 136 (K): N 119.870 119.870 128.995 -9.125 RESID 136 (K): C 174.324 174.324 173.963 0.361 RESID 136 (K): CA 55.181 55.181 54.316 0.865 RESID 136 (K): CB 34.073 34.073 35.365 -1.292 RESID 136 (K): H 9.234 9.234 8.696 0.538 RESID 137 (L): N 129.708 129.708 128.531 1.177 RESID 137 (L): C 173.798 173.798 175.310 -1.512 RESID 137 (L): CA 52.834 52.834 54.127 -1.294 RESID 137 (L): CB 44.983 44.983 43.055 1.928 RESID 137 (L): H 8.959 8.959 8.515 0.444 RESID 140 (Y): N 120.580 120.580 113.966 6.614 RESID 140 (Y): C 174.705 174.705 176.328 -1.623 RESID 140 (Y): CA 56.452 56.452 58.062 -1.611 RESID 140 (Y): CB 38.301 38.301 38.803 -0.502 RESID 140 (Y): H 8.962 8.962 7.370 1.592 RESID 141 (G): N 104.986 104.986 106.283 -1.297 RESID 141 (G): C 181.854 181.854 172.263 9.591 RESID 141 (G): CA 44.122 44.122 44.564 -0.442 RESID 141 (G): H 7.555 7.555 7.507 0.048 RESID 142 (L): N 118.269 118.269 121.030 -2.761 RESID 142 (L): C 174.067 174.067 175.585 -1.518 RESID 142 (L): CA 52.502 52.502 53.436 -0.934 RESID 142 (L): CB 44.542 44.542 43.260 1.282 RESID 142 (L): H 7.794 7.794 8.402 -0.608 RESID 143 (F): N 122.076 122.076 125.168 -3.092 RESID 143 (F): C 175.199 175.199 175.081 0.118 RESID 143 (F): CA 56.032 56.032 56.896 -0.864 RESID 143 (F): CB 42.070 42.070 40.106 1.964 RESID 143 (F): H 9.522 9.522 9.330 0.192 RESID 144 (K): N 121.305 121.305 125.864 -4.559 RESID 144 (K): C 176.917 176.917 175.919 0.998 RESID 144 (K): CA 55.356 55.356 54.332 1.024 RESID 144 (K): CB 33.679 33.679 33.709 -0.030 RESID 144 (K): H 9.076 9.076 9.220 -0.144 RESID 145 (N): N 126.834 126.834 124.627 2.207 RESID 145 (N): C 175.070 175.070 175.184 -0.114 RESID 145 (N): CA 54.764 54.764 54.355 0.409 RESID 145 (N): CB 36.430 36.430 38.245 -1.815 RESID 145 (N): H 9.618 9.618 8.999 0.619 RESID 146 (Q): N 110.112 110.112 111.306 -1.194 RESID 146 (Q): C 175.198 175.198 174.326 0.872 RESID 146 (Q): CA 56.896 56.896 57.224 -0.328 RESID 146 (Q): CB 26.368 26.368 27.054 -0.686 RESID 146 (Q): H 9.140 9.140 8.835 0.305 RESID 147 (T): N 116.003 116.003 114.819 1.184 RESID 147 (T): C 173.224 173.224 173.054 0.170 RESID 147 (T): CA 61.450 61.450 61.151 0.299 RESID 147 (T): CB 70.285 70.285 70.468 -0.183 RESID 147 (T): H 8.069 8.069 7.663 0.406 RESID 148 (L): N 129.281 129.281 130.196 -0.915 RESID 148 (L): C 176.703 176.703 175.407 1.296 RESID 148 (L): CA 55.466 55.466 54.567 0.899 RESID 148 (L): CB 41.725 41.725 42.708 -0.983 RESID 148 (L): H 8.831 8.831 8.777 0.054 RESID 149 (V): N 130.189 130.189 127.400 2.789 RESID 149 (V): C 175.012 175.012 173.822 1.190 RESID 149 (V): CA 59.269 59.269 58.566 0.702 RESID 149 (V): CB 31.456 31.456 35.197 -3.741 RESID 149 (V): H 9.243 9.243 8.862 0.381 RESID 151 (L): N 123.481 123.481 116.167 7.314 RESID 151 (L): C 177.679 177.679 176.679 1.000 RESID 151 (L): CA 53.997 53.997 53.621 0.376 RESID 151 (L): CB 43.619 43.619 42.957 0.662 RESID 151 (L): H 8.080 8.080 8.220 -0.140 RESID 152 (K): N 126.381 126.381 120.112 6.269 RESID 152 (K): C 175.115 175.115 175.268 -0.153 RESID 152 (K): CA 54.596 54.596 56.229 -1.633 RESID 152 (K): CB 29.065 29.065 32.493 -3.428 RESID 152 (K): H 9.112 9.112 9.274 -0.162 RESID 153 (I): N 113.737 113.737 117.318 -3.581 RESID 153 (I): C 175.748 175.748 174.762 0.986 RESID 153 (I): CA 58.389 58.389 58.965 -0.576 RESID 153 (I): CB 41.803 41.803 40.383 1.419 RESID 153 (I): H 7.304 7.304 7.465 -0.161 RESID 154 (T): N 110.656 110.656 112.467 -1.811 RESID 154 (T): C 174.864 174.864 173.110 1.754 RESID 154 (T): CA 62.141 62.141 62.310 -0.169 RESID 154 (T): CB 70.413 70.413 69.894 0.519 RESID 154 (T): H 9.382 9.382 8.272 1.110 RESID 155 (T): N 110.746 110.746 114.764 -4.018 RESID 155 (T): C 174.718 174.718 174.804 -0.086 RESID 155 (T): CA 58.785 58.785 60.020 -1.235 RESID 155 (T): CB 72.277 72.277 71.906 0.371 RESID 155 (T): H 7.746 7.746 7.567 0.179 RESID 156 (E): N 122.302 122.302 124.697 -2.395 RESID 156 (E): C 177.289 177.289 178.279 -0.990 RESID 156 (E): CA 58.824 58.824 61.051 -2.227 RESID 156 (E): CB 28.381 28.381 29.260 -0.879 RESID 156 (E): H 9.490 9.490 8.976 0.514 RESID 157 (K): N 118.905 118.905 116.738 2.167 RESID 157 (K): C 178.241 178.241 179.316 -1.075 RESID 157 (K): CA 59.765 59.765 58.680 1.085 RESID 157 (K): CB 31.278 31.278 31.655 -0.377 RESID 157 (K): H 8.329 8.329 8.556 -0.227 RESID 158 (E): N 116.230 116.230 120.391 -4.161 RESID 158 (E): C 178.988 178.988 178.515 0.473 RESID 158 (E): CA 58.256 58.256 58.127 0.129 RESID 158 (E): CB 29.058 29.058 29.369 -0.311 RESID 158 (E): H 7.611 7.611 7.556 0.055 RESID 159 (L): N 118.978 118.978 122.065 -3.087 RESID 159 (L): C 176.347 176.347 178.503 -2.156 RESID 159 (L): CA 53.239 53.239 58.442 -5.203 RESID 159 (L): CB 39.543 39.543 41.891 -2.348 RESID 159 (L): H 7.704 7.704 8.198 -0.494 RESID 160 (I): N 117.227 117.227 114.986 2.241 RESID 160 (I): C 177.219 177.219 177.381 -0.162 RESID 160 (I): CA 65.615 65.615 65.403 0.212 RESID 160 (I): CB 37.557 37.557 37.066 0.492 RESID 160 (I): H 7.886 7.886 8.048 -0.162 RESID 161 (K): N 115.912 115.912 120.631 -4.719 RESID 161 (K): C 180.990 180.990 178.937 2.053 RESID 161 (K): CA 58.631 58.631 59.456 -0.825 RESID 161 (K): CB 30.748 30.748 32.325 -1.577 RESID 161 (K): H 7.536 7.536 7.561 -0.025 RESID 162 (E): N 120.852 120.852 120.071 0.781 RESID 162 (E): C 178.793 178.793 178.512 0.281 RESID 162 (E): CA 57.982 57.982 59.010 -1.028 RESID 162 (E): CB 27.792 27.792 29.753 -1.961 RESID 162 (E): H 8.392 8.392 7.933 0.459 RESID 163 (L): N 115.912 115.912 117.255 -1.343 RESID 163 (L): C 176.370 176.370 177.574 -1.204 RESID 163 (L): CA 55.094 55.094 55.891 -0.797 RESID 163 (L): CB 41.174 41.174 43.053 -1.879 RESID 163 (L): H 8.031 8.031 8.155 -0.124 RESID 164 (G): N 103.160 103.160 104.184 -1.024 RESID 164 (G): C 174.240 174.240 173.515 0.725 RESID 164 (G): CA 44.302 44.302 44.481 -0.179 RESID 164 (G): H 7.625 7.625 7.685 -0.060 RESID 165 (F): N 117.952 117.952 118.077 -0.125 RESID 165 (F): C 174.556 174.556 174.691 -0.135 RESID 165 (F): CA 55.465 55.465 56.400 -0.935 RESID 165 (F): CB 40.762 40.762 41.962 -1.200 RESID 165 (F): H 7.283 7.283 8.285 -1.002 RESID 166 (T): N 118.178 118.178 113.837 4.341 RESID 166 (T): C 175.306 175.306 173.426 1.880 RESID 166 (T): CA 63.466 63.466 59.719 3.747 RESID 166 (T): CB 68.721 68.721 70.958 -2.237 RESID 166 (T): H 9.678 9.678 8.828 0.850 RESID 167 (Y): N 128.239 128.239 123.020 5.219 RESID 167 (Y): C 173.297 173.297 175.017 -1.720 RESID 167 (Y): CA 60.412 60.412 58.716 1.696 RESID 167 (Y): CB 36.722 36.722 39.424 -2.702 RESID 167 (Y): H 9.264 9.264 8.714 0.550 RESID 168 (R): N 126.789 126.789 126.464 0.325 RESID 168 (R): C 175.297 175.297 174.298 0.999 RESID 168 (R): CA 52.765 52.765 54.020 -1.255 RESID 168 (R): CB 31.326 31.326 33.286 -1.960 RESID 168 (R): H 7.030 7.030 8.187 -1.157 RESID 169 (I): N 119.221 119.221 115.554 3.667 RESID 169 (I): C 174.522 174.522 174.532 -0.010 RESID 169 (I): CA 60.279 60.279 57.173 3.106 RESID 169 (I): CB 34.647 34.647 39.821 -5.174 RESID 169 (I): H 8.349 8.349 8.150 0.199 RESID 171 (K): N 111.335 111.335 116.935 -5.600 RESID 171 (K): C 176.638 176.638 177.951 -1.313 RESID 171 (K): CA 57.538 57.538 58.871 -1.333 RESID 171 (K): CB 31.967 31.967 31.733 0.234 RESID 171 (K): H 8.198 8.198 8.493 -0.295 RESID 172 (K): N 116.411 116.411 116.863 -0.452 RESID 172 (K): C 175.331 175.331 175.200 0.131 RESID 172 (K): CA 54.001 54.001 55.407 -1.407 RESID 172 (K): CB 31.818 31.818 33.197 -1.379 RESID 172 (K): H 7.843 7.843 7.515 0.328 RESID 173 (R): N 120.490 120.490 117.777 2.713 RESID 173 (R): C 172.830 172.830 175.358 -2.528 RESID 173 (R): CA 57.175 57.175 56.446 0.729 RESID 173 (R): CB 28.829 28.829 27.771 1.058 RESID 173 (R): H 6.917 6.917 7.316 -0.399 N HA C CA CB H RESID 3 (T): 1.953 ----- 0.226 0.800 0.136 0.519 RESID 4 (L): -2.215 ----- 0.089 0.272 -2.783 -0.243 RESID 5 (I): -0.062 ----- 0.609 -0.884 -0.390 0.007 RESID 6 (Q): -0.490 ----- 0.344 -0.676 0.040 -0.024 RESID 7 (G): -0.115 ----- -1.592 -0.223 ----- 0.562 RESID 8 (K): -1.843 ----- 1.280 1.855 -0.774 1.198 RESID 9 (K): -1.663 ----- ----- -0.510 -0.864 0.150 RESID 10 (I): 4.347 ----- 0.264 -0.101 -1.411 -0.290 RESID 11 (V): -1.312 ----- -1.971 1.754 -0.271 0.298 RESID 12 (N): -1.712 ----- 0.600 0.178 -1.266 0.192 RESID 13 (H): 0.587 ----- 0.938 0.938 0.109 -0.141 RESID 14 (L): -3.895 ----- 1.230 0.463 -1.509 0.032 RESID 15 (R): -3.808 ----- -0.240 1.184 -1.222 -0.043 RESID 16 (S): -1.485 ----- 1.120 -1.621 0.108 -0.882 RESID 17 (R): 0.712 ----- -0.974 0.903 0.125 0.334 RESID 18 (L): 0.977 ----- 0.456 -0.824 0.302 0.988 RESID 19 (A): 3.288 ----- -1.421 -1.059 0.913 0.857 RESID 20 (F): -0.896 ----- -0.293 -1.191 -0.301 0.600 RESID 21 (E): 0.685 ----- 0.209 -0.296 -2.454 -1.047 RESID 22 (Y): -1.796 ----- -0.109 -1.551 -1.191 -0.258 RESID 23 (N): 0.484 ----- 0.237 -0.747 -0.859 0.072 RESID 24 (G): 0.244 ----- -0.559 -0.056 ----- 0.512 RESID 25 (Q): -1.894 ----- -1.563 -2.447 1.145 -0.328 RESID 26 (L): -0.606 ----- -0.833 -0.128 -2.497 0.067 RESID 27 (I): 5.188 ----- 0.966 -0.004 -2.265 0.050 RESID 28 (K): -1.118 ----- 1.180 0.890 -1.137 -0.016 RESID 29 (I): 4.200 ----- 0.772 0.348 -2.416 0.286 RESID 30 (L): 7.391 ----- 0.943 1.451 -5.361 0.720 RESID 31 (S): -2.058 ----- 0.674 -1.353 -0.887 -0.156 RESID 32 (K): -5.580 ----- -0.912 -1.073 -1.904 -0.139 RESID 33 (N): 2.890 ----- -1.636 -0.969 -1.808 0.141 RESID 34 (I): -1.634 ----- 0.498 0.248 -2.596 -0.208 RESID 35 (V): 1.953 ----- 1.010 -0.114 -1.988 0.498 RESID 36 (A): -1.706 ----- -0.011 0.874 -0.605 0.443 RESID 37 (V): -6.472 ----- -1.431 -0.942 -1.199 0.766 RESID 38 (G): 0.578 ----- -2.385 -0.018 ----- 0.344 RESID 39 (S): -2.919 ----- -1.579 -1.931 -1.518 1.070 RESID 40 (L): -6.106 ----- 1.872 0.986 0.756 -0.607 RESID 41 (R): 3.540 ----- -0.660 0.948 -2.479 -0.877 RESID 42 (R): -6.404 ----- -3.326 -0.416 -2.364 -0.459 RESID 43 (E): -3.370 ----- 1.280 -0.860 -1.643 -0.227 RESID 44 (E): -1.427 ----- -0.945 -0.097 -1.777 -0.325 RESID 45 (K): -8.319 ----- 1.664 0.736 -1.199 -0.594 RESID 46 (M): -3.354 ----- -0.660 -2.053 -0.177 0.370 RESID 47 (L): -0.613 ----- 2.174 -1.246 -0.145 0.893 RESID 48 (N): 1.039 ----- 0.626 1.821 -2.457 0.411 RESID 49 (D): -1.270 ----- -0.735 -1.245 -3.790 -0.254 RESID 50 (V): -0.131 ----- -2.403 1.065 -0.074 0.463 RESID 51 (D): -2.352 ----- -1.716 -0.428 0.799 0.624 RESID 52 (L): 0.410 ----- -1.284 -1.298 -1.220 1.303 RESID 53 (L): -2.221 ----- -1.423 -1.234 -0.503 0.009 RESID 54 (I): 2.015 ----- -0.276 -1.185 -1.206 0.191 RESID 55 (I): -1.438 ----- 0.139 -2.830 -5.026 1.047 RESID 56 (V): 4.382 ----- 2.050 0.219 -1.192 0.438 RESID 58 (E): -6.426 ----- -0.783 -1.563 1.145 -1.701 RESID 59 (K): 3.393 ----- 3.492 3.287 -0.102 0.543 RESID 60 (K): -0.120 ----- 0.900 1.645 -2.526 2.073 RESID 61 (L): -5.263 ----- -0.030 -2.735 -0.271 -0.271 RESID 62 (L): 1.058 ----- -0.840 0.105 -1.093 0.310 RESID 63 (K): -3.022 ----- -2.319 -0.483 -1.315 -0.272 RESID 64 (H): -4.855 ----- -0.561 -1.898 1.585 -0.079 RESID 65 (V): 1.747 ----- -1.992 2.755 -2.084 -0.095 RESID 66 (L): -5.858 ----- ----- 0.213 -3.647 1.275 RESID 68 (N): -5.891 ----- 1.729 -1.907 -0.588 -1.015 RESID 69 (I): -2.524 ----- ----- -0.485 -2.519 -1.138 RESID 70 (R): -1.237 ----- 1.209 -1.782 -0.182 0.117 RESID 71 (I): -2.718 ----- 0.752 0.183 -2.912 -0.552 RESID 72 (K): -2.759 ----- 0.456 -0.346 -0.866 -0.311 RESID 73 (G): 1.198 ----- 0.049 1.002 ----- 0.096 RESID 74 (L): -1.557 ----- 0.595 0.021 -1.120 0.087 RESID 75 (S): -0.076 ----- 0.031 -0.391 0.253 0.177 RESID 76 (F): -3.462 ----- -1.132 -0.442 -0.008 0.434 RESID 77 (S): -3.794 ----- 0.108 -1.664 -0.368 0.238 RESID 78 (V): -2.436 ----- 0.308 -0.321 -0.124 0.153 RESID 79 (K): 0.329 ----- 1.869 3.035 -3.962 0.729 RESID 80 (V): -13.042 ----- ----- -2.545 -0.031 -1.067 RESID 81 (C): -6.327 ----- -1.648 2.070 -0.410 1.156 RESID 82 (G): 4.991 ----- -2.841 -0.729 ----- 0.764 RESID 83 (E): -6.360 ----- 2.639 0.361 0.504 -0.237 RESID 84 (R): 1.176 ----- 1.352 -0.361 0.168 1.426 RESID 85 (K): 5.917 ----- -1.518 -0.470 -3.086 0.923 RESID 86 (C): 7.424 ----- -0.907 -1.323 -0.282 0.173 RESID 87 (V): 3.122 ----- -0.330 -0.347 0.276 -0.140 RESID 88 (L): -1.034 ----- 0.341 -1.293 -2.129 0.639 RESID 89 (F): -4.186 ----- 1.213 -0.502 -0.222 0.544 RESID 90 (I): 0.410 ----- -1.001 -1.261 0.189 1.023 RESID 91 (E): -2.241 ----- 0.984 -0.582 -3.708 -0.400 RESID 92 (W): 2.462 ----- 0.149 -0.614 -0.797 0.909 RESID 93 (E): 6.843 ----- 0.044 -0.777 -2.501 -0.044 RESID 94 (K): -3.392 ----- -0.526 0.376 -1.774 0.089 RESID 95 (K): 2.634 ----- 0.541 -0.064 -1.600 0.248 RESID 96 (T): 3.242 ----- 1.048 0.744 -0.630 0.259 RESID 97 (Y): -1.680 ----- -1.406 -0.183 -0.612 0.204 RESID 98 (Q): 3.512 ----- -2.021 -0.256 -1.788 0.057 RESID 99 (L): 3.937 ----- -1.680 -1.450 -0.304 0.190 RESID 100 (D): -2.576 ----- -1.713 -3.107 -5.635 0.968 RESID 101 (L): -0.854 ----- -0.780 -1.188 0.752 0.874 RESID 102 (F): -2.864 ----- 0.269 -1.826 0.751 -0.505 RESID 103 (T): -11.686 ----- 1.529 -2.941 1.995 -0.354 RESID 104 (A): -6.260 ----- 1.178 -0.228 -0.219 -0.101 RESID 105 (L): 0.349 ----- 1.432 0.137 -2.778 -0.934 RESID 106 (A): 0.936 ----- 3.149 1.415 -1.263 0.131 RESID 107 (E): 0.299 ----- 0.833 0.561 -1.462 1.110 RESID 108 (E): -2.770 ----- 0.397 -1.801 0.123 0.172 RESID 109 (K): -3.712 ----- -3.187 1.607 -0.109 -0.135 RESID 111 (Y): -3.736 ----- 1.619 -0.999 -1.077 -1.320 RESID 112 (A): 2.676 ----- -0.069 0.121 -0.004 0.483 RESID 113 (I): -1.022 ----- 0.182 2.458 0.734 0.144 RESID 114 (F): 0.488 ----- 1.050 -2.104 0.494 -0.390 RESID 115 (H): -2.262 ----- -0.250 -0.469 1.444 -0.180 RESID 116 (F): -4.735 ----- 0.159 1.357 -2.271 0.857 RESID 117 (T): 2.319 ----- -2.335 2.056 -1.433 -0.217 RESID 118 (G): -6.008 ----- 5.265 1.425 ----- -0.833 RESID 120 (V): -3.379 ----- -0.951 2.120 -2.060 -0.134 RESID 121 (S): -3.398 ----- -0.328 0.063 -2.457 0.248 RESID 122 (Y): -0.257 ----- -1.441 -1.665 -0.193 -1.343 RESID 123 (L): -3.734 ----- 0.672 0.000 -1.293 -0.642 RESID 124 (I): -4.405 ----- -0.436 -0.706 -0.914 0.274 RESID 125 (R): -2.280 ----- 2.100 0.056 -1.787 -0.900 RESID 126 (I): 7.132 ----- 2.095 -0.846 -4.506 0.246 RESID 127 (R): -4.775 ----- 1.214 1.882 -1.781 0.398 RESID 128 (A): -0.388 ----- 1.050 0.101 0.190 0.158 RESID 129 (A): -0.562 ----- 1.211 0.187 -1.542 0.310 RESID 130 (L): -0.668 ----- 0.067 -0.295 -1.121 0.223 RESID 131 (K): 4.827 ----- 2.569 0.356 0.500 1.042 RESID 132 (K): 1.012 ----- 0.124 0.235 -0.739 0.269 RESID 133 (K): 0.159 ----- -1.568 -0.360 -0.675 -0.088 RESID 134 (N): -6.209 ----- 0.685 0.523 -1.137 0.317 RESID 135 (Y): -3.860 ----- 1.537 0.598 0.158 0.275 RESID 136 (K): -9.125 ----- 0.361 0.865 -1.292 0.538 RESID 137 (L): 1.177 ----- -1.512 -1.294 1.928 0.444 RESID 140 (Y): 6.614 ----- -1.623 -1.611 -0.502 1.592 RESID 141 (G): -1.297 ----- 9.591 -0.442 ----- 0.048 RESID 142 (L): -2.761 ----- -1.518 -0.934 1.282 -0.608 RESID 143 (F): -3.092 ----- 0.118 -0.864 1.964 0.192 RESID 144 (K): -4.559 ----- 0.998 1.024 -0.030 -0.144 RESID 145 (N): 2.207 ----- -0.114 0.409 -1.815 0.619 RESID 146 (Q): -1.194 ----- 0.872 -0.328 -0.686 0.305 RESID 147 (T): 1.184 ----- 0.170 0.299 -0.183 0.406 RESID 148 (L): -0.915 ----- 1.296 0.899 -0.983 0.054 RESID 149 (V): 2.789 ----- 1.190 0.702 -3.741 0.381 RESID 151 (L): 7.314 ----- 1.000 0.376 0.662 -0.140 RESID 152 (K): 6.269 ----- -0.153 -1.633 -3.428 -0.162 RESID 153 (I): -3.581 ----- 0.986 -0.576 1.419 -0.161 RESID 154 (T): -1.811 ----- 1.754 -0.169 0.519 1.110 RESID 155 (T): -4.018 ----- -0.086 -1.235 0.371 0.179 RESID 156 (E): -2.395 ----- -0.990 -2.227 -0.879 0.514 RESID 157 (K): 2.167 ----- -1.075 1.085 -0.377 -0.227 RESID 158 (E): -4.161 ----- 0.473 0.129 -0.311 0.055 RESID 159 (L): -3.087 ----- -2.156 -5.203 -2.348 -0.494 RESID 160 (I): 2.241 ----- -0.162 0.212 0.492 -0.162 RESID 161 (K): -4.719 ----- 2.053 -0.825 -1.577 -0.025 RESID 162 (E): 0.781 ----- 0.281 -1.028 -1.961 0.459 RESID 163 (L): -1.343 ----- -1.204 -0.797 -1.879 -0.124 RESID 164 (G): -1.024 ----- 0.725 -0.179 ----- -0.060 RESID 165 (F): -0.125 ----- -0.135 -0.935 -1.200 -1.002 RESID 166 (T): 4.341 ----- 1.880 3.747 -2.237 0.850 RESID 167 (Y): 5.219 ----- -1.720 1.696 -2.702 0.550 RESID 168 (R): 0.325 ----- 0.999 -1.255 -1.960 -1.157 RESID 169 (I): 3.667 ----- -0.010 3.106 -5.174 0.199 RESID 171 (K): -5.600 ----- -1.313 -1.333 0.234 -0.295 RESID 172 (K): -0.452 ----- 0.131 -1.407 -1.379 0.328 RESID 173 (R): 2.713 ----- -2.528 0.729 1.058 -0.399 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 164 Average Difference: 0.829 +/- 3.661 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: 1.556 ppm Count: 160 Average Difference: -0.107 +/- 1.558 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 164 Average Difference: 0.211 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.783 ppm Count: 156 Average Difference: 1.026 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 164 Average Difference: -0.136 +/- 0.609 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 119.047 0.890 RESID 2 (L): C 175.307 175.307 175.520 -0.213 RESID 2 (L): CA 54.292 54.292 53.837 0.456 RESID 2 (L): CB 42.684 42.684 44.012 -1.328 RESID 2 (L): H 9.251 9.251 7.938 1.313 RESID 3 (T): N 111.335 111.335 111.633 -0.298 RESID 3 (T): C 175.854 175.854 175.784 0.070 RESID 3 (T): CA 60.540 60.540 60.640 -0.100 RESID 3 (T): CB 70.782 70.782 70.130 0.651 RESID 3 (T): H 8.677 8.677 8.129 0.548 RESID 4 (L): N 120.988 120.988 123.015 -2.027 RESID 4 (L): C 178.391 178.391 178.215 0.176 RESID 4 (L): CA 58.064 58.064 57.912 0.152 RESID 4 (L): CB 39.261 39.261 41.632 -2.370 RESID 4 (L): H 7.746 7.746 7.923 -0.177 RESID 5 (I): N 114.236 114.236 114.834 -0.598 RESID 5 (I): C 178.339 178.339 177.669 0.670 RESID 5 (I): CA 63.582 63.582 64.548 -0.966 RESID 5 (I): CB 36.799 36.799 36.949 -0.150 RESID 5 (I): H 7.821 7.821 7.734 0.087 RESID 6 (Q): N 120.399 120.399 120.561 -0.162 RESID 6 (Q): C 178.783 178.783 178.362 0.421 RESID 6 (Q): CA 58.220 58.220 58.971 -0.751 RESID 6 (Q): CB 28.115 28.115 28.047 0.069 RESID 6 (Q): H 7.810 7.810 7.653 0.157 RESID 7 (G): N 106.277 106.277 106.193 0.084 RESID 7 (G): C 174.554 174.554 176.415 -1.861 RESID 7 (G): CA 46.934 46.934 47.002 -0.068 RESID 7 (G): H 8.733 8.733 8.088 0.645 RESID 8 (K): N 119.991 119.991 121.591 -1.600 RESID 8 (K): C 179.433 179.433 178.307 1.126 RESID 8 (K): CA 59.892 59.892 58.174 1.718 RESID 8 (K): CB 31.332 31.332 32.233 -0.901 RESID 8 (K): H 8.688 8.688 7.484 1.204 RESID 9 (K): N 119.175 119.175 120.438 -1.263 RESID 9 (K): CA 59.382 59.382 59.952 -0.570 RESID 9 (K): CB 31.435 31.435 32.498 -1.063 RESID 9 (K): H 8.015 8.015 7.823 0.192 RESID 10 (I): N 120.308 120.308 116.732 3.576 RESID 10 (I): C 177.766 177.766 177.483 0.283 RESID 10 (I): CA 64.676 64.676 65.105 -0.429 RESID 10 (I): CB 36.313 36.313 36.955 -0.642 RESID 10 (I): H 7.967 7.967 8.215 -0.248 RESID 11 (V): N 119.130 119.130 121.306 -2.176 RESID 11 (V): C 176.606 176.606 178.032 -1.426 RESID 11 (V): CA 67.640 67.640 67.049 0.591 RESID 11 (V): CB 30.209 30.209 31.068 -0.859 RESID 11 (V): H 8.128 8.128 7.613 0.515 RESID 12 (N): N 115.822 115.822 117.015 -1.193 RESID 12 (N): C 177.375 177.375 176.673 0.702 RESID 12 (N): CA 55.970 55.970 55.937 0.033 RESID 12 (N): CB 37.563 37.563 38.420 -0.857 RESID 12 (N): H 8.203 8.203 7.900 0.303 RESID 13 (H): N 117.659 117.659 117.052 0.607 RESID 13 (H): C 177.287 177.287 177.855 -0.568 RESID 13 (H): CA 58.687 58.687 59.352 -0.665 RESID 13 (H): CB 30.021 30.021 30.748 -0.728 RESID 13 (H): H 7.861 7.861 7.768 0.093 RESID 14 (L): N 115.595 115.595 120.221 -4.626 RESID 14 (L): C 179.092 179.092 178.317 0.775 RESID 14 (L): CA 56.641 56.641 57.810 -1.169 RESID 14 (L): CB 41.020 41.020 41.783 -0.763 RESID 14 (L): H 8.376 8.376 8.987 -0.611 RESID 15 (R): N 115.006 115.006 115.616 -0.610 RESID 15 (R): C 176.265 176.265 177.166 -0.901 RESID 15 (R): CA 59.884 59.884 58.123 1.761 RESID 15 (R): CB 29.072 29.072 29.631 -0.559 RESID 15 (R): H 8.074 8.074 8.358 -0.284 RESID 16 (S): N 107.778 107.778 114.044 -6.266 RESID 16 (S): C 176.009 176.009 174.830 1.179 RESID 16 (S): CA 57.244 57.244 58.972 -1.728 RESID 16 (S): CB 63.525 63.525 64.295 -0.770 RESID 16 (S): H 7.136 7.136 8.042 -0.906 RESID 17 (R): N 121.532 121.532 121.911 -0.379 RESID 17 (R): C 174.482 174.482 175.449 -0.967 RESID 17 (R): CA 56.322 56.322 55.321 1.001 RESID 17 (R): CB 31.830 31.830 31.292 0.538 RESID 17 (R): H 7.913 7.913 7.455 0.458 RESID 18 (L): N 121.305 121.305 120.031 1.274 RESID 18 (L): C 176.283 176.283 175.401 0.882 RESID 18 (L): CA 54.698 54.698 55.212 -0.513 RESID 18 (L): CB 43.055 43.055 43.170 -0.115 RESID 18 (L): H 8.812 8.812 7.615 1.197 RESID 19 (A): N 125.293 125.293 122.385 2.908 RESID 19 (A): C 173.780 173.780 175.010 -1.230 RESID 19 (A): CA 50.802 50.802 51.850 -1.048 RESID 19 (A): CB 22.853 22.853 21.831 1.022 RESID 19 (A): H 8.790 8.790 7.839 0.951 RESID 20 (F): N 113.117 113.117 113.916 -0.799 RESID 20 (F): C 172.708 172.708 173.497 -0.789 RESID 20 (F): CA 55.598 55.598 55.867 -0.269 RESID 20 (F): CB 41.725 41.725 42.642 -0.917 RESID 20 (F): H 8.925 8.925 8.873 0.052 RESID 21 (E): N 121.532 121.532 121.990 -0.458 RESID 21 (E): C 174.830 174.830 175.107 -0.277 RESID 21 (E): CA 54.963 54.963 55.528 -0.565 RESID 21 (E): CB 30.343 30.343 31.686 -1.343 RESID 21 (E): H 7.972 7.972 8.806 -0.834 RESID 22 (Y): N 125.339 125.339 128.559 -3.220 RESID 22 (Y): C 174.864 174.864 175.738 -0.874 RESID 22 (Y): CA 55.288 55.288 57.084 -1.796 RESID 22 (Y): CB 39.859 39.859 39.489 0.370 RESID 22 (Y): H 9.016 9.016 8.682 0.334 RESID 23 (N): N 127.024 127.024 127.147 -0.123 RESID 23 (N): C 175.410 175.410 174.716 0.694 RESID 23 (N): CA 53.054 53.054 54.050 -0.996 RESID 23 (N): CB 36.261 36.261 37.384 -1.123 RESID 23 (N): H 9.181 9.181 9.327 -0.146 RESID 24 (G): N 102.755 102.755 103.784 -1.029 RESID 24 (G): C 173.626 173.626 174.288 -0.662 RESID 24 (G): CA 44.935 44.935 45.043 -0.108 RESID 24 (G): H 8.666 8.666 8.265 0.401 RESID 25 (Q): N 118.722 118.722 121.450 -2.728 RESID 25 (Q): C 173.657 173.657 175.538 -1.881 RESID 25 (Q): CA 53.233 53.233 54.084 -0.851 RESID 25 (Q): CB 30.805 30.805 28.543 2.262 RESID 25 (Q): H 7.708 7.708 8.003 -0.295 RESID 26 (L): N 123.526 123.526 126.424 -2.898 RESID 26 (L): C 175.842 175.842 176.603 -0.761 RESID 26 (L): CA 53.986 53.986 55.638 -1.652 RESID 26 (L): CB 40.807 40.807 42.219 -1.412 RESID 26 (L): H 8.543 8.543 8.542 0.001 RESID 27 (I): N 129.462 129.462 125.035 4.427 RESID 27 (I): C 175.085 175.085 174.123 0.962 RESID 27 (I): CA 58.973 58.973 58.779 0.194 RESID 27 (I): CB 35.552 35.552 38.699 -3.147 RESID 27 (I): H 8.989 8.989 8.914 0.075 RESID 28 (K): N 125.157 125.157 126.461 -1.304 RESID 28 (K): C 176.725 176.725 175.410 1.315 RESID 28 (K): CA 56.810 56.810 55.703 1.107 RESID 28 (K): CB 31.817 31.817 33.264 -1.448 RESID 28 (K): H 8.311 8.311 8.264 0.047 RESID 29 (I): N 125.565 125.565 117.832 7.733 RESID 29 (I): C 175.685 175.685 174.545 1.140 RESID 29 (I): CA 60.405 60.405 59.870 0.535 RESID 29 (I): CB 37.031 37.031 39.769 -2.738 RESID 29 (I): H 8.209 8.209 7.865 0.344 RESID 30 (L): N 127.831 127.831 122.168 5.663 RESID 30 (L): C 178.794 178.794 178.267 0.527 RESID 30 (L): CA 54.443 54.443 53.944 0.499 RESID 30 (L): CB 40.836 40.836 44.663 -3.827 RESID 30 (L): H 9.027 9.027 8.395 0.632 RESID 31 (S): N 116.864 116.864 120.067 -3.203 RESID 31 (S): C 177.464 177.464 176.544 0.920 RESID 31 (S): CA 61.180 61.180 61.348 -0.168 RESID 31 (S): CB 62.105 62.105 62.883 -0.778 RESID 31 (S): H 8.887 8.887 8.707 0.180 RESID 32 (K): N 114.825 114.825 121.332 -6.507 RESID 32 (K): C 176.243 176.243 177.113 -0.870 RESID 32 (K): CA 57.292 57.292 58.153 -0.861 RESID 32 (K): CB 30.266 30.266 32.287 -2.021 RESID 32 (K): H 8.290 8.290 8.284 0.006 RESID 33 (N): N 117.564 117.564 116.435 1.129 RESID 33 (N): C 172.253 172.253 173.655 -1.402 RESID 33 (N): CA 52.091 52.091 53.278 -1.187 RESID 33 (N): CB 38.339 38.339 39.545 -1.206 RESID 33 (N): H 8.051 8.051 7.709 0.342 RESID 34 (I): N 118.949 118.949 120.301 -1.352 RESID 34 (I): C 175.343 175.343 174.966 0.377 RESID 34 (I): CA 60.553 60.553 59.365 1.188 RESID 34 (I): CB 38.867 38.867 38.348 0.519 RESID 34 (I): H 7.670 7.670 7.616 0.054 RESID 35 (V): N 128.355 128.355 125.984 2.371 RESID 35 (V): C 175.543 175.543 174.813 0.730 RESID 35 (V): CA 60.014 60.014 60.164 -0.150 RESID 35 (V): CB 34.231 34.231 34.678 -0.448 RESID 35 (V): H 9.698 9.698 9.284 0.414 RESID 36 (A): N 129.553 129.553 130.907 -1.354 RESID 36 (A): C 177.015 177.015 176.924 0.091 RESID 36 (A): CA 52.396 52.396 51.240 1.156 RESID 36 (A): CB 17.622 17.622 18.148 -0.527 RESID 36 (A): H 8.917 8.917 8.650 0.267 RESID 37 (V): N 115.006 115.006 119.290 -4.284 RESID 37 (V): C 174.649 174.649 176.490 -1.841 RESID 37 (V): CA 59.321 59.321 59.370 -0.049 RESID 37 (V): CB 32.386 32.386 33.278 -0.892 RESID 37 (V): H 8.214 8.214 7.757 0.457 RESID 38 (G): N 109.387 109.387 106.871 2.516 RESID 38 (G): C 174.152 174.152 175.877 -1.725 RESID 38 (G): CA 45.497 45.497 46.575 -1.078 RESID 38 (G): H 8.677 8.677 7.848 0.829 RESID 39 (S): N 116.776 116.776 119.682 -2.906 RESID 39 (S): C 175.129 175.129 176.674 -1.545 RESID 39 (S): CA 60.036 60.036 62.132 -2.096 RESID 39 (S): CB 61.522 61.522 63.092 -1.570 RESID 39 (S): H 9.705 9.705 8.440 1.265 RESID 40 (L): N 113.696 113.696 118.746 -5.050 RESID 40 (L): C 180.558 180.558 178.181 2.377 RESID 40 (L): CA 58.373 58.373 56.578 1.795 RESID 40 (L): CB 41.877 41.877 40.761 1.116 RESID 40 (L): H 7.311 7.311 7.525 -0.214 RESID 41 (R): N 121.162 121.162 116.755 4.407 RESID 41 (R): C 176.964 176.964 177.255 -0.291 RESID 41 (R): CA 58.451 58.451 56.347 2.104 RESID 41 (R): CB 28.205 28.205 31.067 -2.862 RESID 41 (R): H 6.999 6.999 7.822 -0.823 RESID 42 (R): N 111.109 111.109 118.853 -7.744 RESID 42 (R): C 172.564 172.564 176.149 -3.585 RESID 42 (R): CA 56.380 56.380 57.475 -1.095 RESID 42 (R): CB 28.349 28.349 30.743 -2.394 RESID 42 (R): H 7.041 7.041 7.674 -0.633 RESID 43 (E): N 111.924 111.924 115.603 -3.679 RESID 43 (E): C 176.202 176.202 175.372 0.830 RESID 43 (E): CA 56.454 56.454 57.141 -0.687 RESID 43 (E): CB 25.301 25.301 27.267 -1.966 RESID 43 (E): H 7.757 7.757 8.038 -0.281 RESID 44 (E): N 117.861 117.861 118.557 -0.696 RESID 44 (E): C 175.197 175.197 176.900 -1.703 RESID 44 (E): CA 56.128 56.128 55.381 0.747 RESID 44 (E): CB 28.559 28.559 30.258 -1.698 RESID 44 (E): H 7.461 7.461 7.667 -0.206 RESID 45 (K): N 115.051 115.051 118.121 -3.070 RESID 45 (K): C 177.733 177.733 175.493 2.240 RESID 45 (K): CA 59.055 59.055 56.885 2.170 RESID 45 (K): CB 32.027 32.027 33.544 -1.517 RESID 45 (K): H 8.123 8.123 8.320 -0.197 RESID 46 (M): N 114.009 114.009 119.638 -5.629 RESID 46 (M): C 174.067 174.067 174.448 -0.381 RESID 46 (M): CA 52.477 52.477 54.282 -1.804 RESID 46 (M): CB 33.974 33.974 34.257 -0.283 RESID 46 (M): H 7.767 7.767 7.530 0.237 RESID 47 (L): N 120.263 120.263 122.951 -2.688 RESID 47 (L): C 177.669 177.669 175.662 2.007 RESID 47 (L): CA 52.201 52.201 53.206 -1.005 RESID 47 (L): CB 42.908 42.908 43.969 -1.061 RESID 47 (L): H 9.481 9.481 8.284 1.197 RESID 48 (N): N 118.632 118.632 117.626 1.006 RESID 48 (N): C 174.715 174.715 175.341 -0.626 RESID 48 (N): CA 55.501 55.501 54.176 1.325 RESID 48 (N): CB 38.828 38.828 40.224 -1.397 RESID 48 (N): H 9.388 9.388 8.938 0.450 RESID 49 (D): N 115.867 115.867 119.508 -3.641 RESID 49 (D): C 174.111 174.111 174.225 -0.114 RESID 49 (D): CA 51.201 51.201 53.541 -2.340 RESID 49 (D): CB 40.077 40.077 45.130 -5.053 RESID 49 (D): H 7.670 7.670 8.164 -0.494 RESID 50 (V): N 119.185 119.185 120.552 -1.367 RESID 50 (V): C 172.333 172.333 174.354 -2.021 RESID 50 (V): CA 61.915 61.915 62.623 -0.708 RESID 50 (V): CB 32.965 32.965 33.138 -0.173 RESID 50 (V): H 8.339 8.339 7.972 0.367 RESID 51 (D): N 124.704 124.704 127.617 -2.913 RESID 51 (D): C 173.725 173.725 175.434 -1.709 RESID 51 (D): CA 53.028 53.028 53.473 -0.445 RESID 51 (D): CB 43.829 43.829 42.761 1.069 RESID 51 (D): H 8.984 8.984 8.732 0.252 RESID 52 (L): N 120.943 120.943 122.580 -1.637 RESID 52 (L): C 173.045 173.045 174.402 -1.357 RESID 52 (L): CA 52.871 52.871 53.756 -0.885 RESID 52 (L): CB 44.253 44.253 46.237 -1.984 RESID 52 (L): H 9.081 9.081 8.184 0.897 RESID 53 (L): N 123.027 123.027 124.466 -1.439 RESID 53 (L): C 173.750 173.750 175.014 -1.264 RESID 53 (L): CA 52.333 52.333 53.449 -1.116 RESID 53 (L): CB 45.008 45.008 45.291 -0.283 RESID 53 (L): H 9.146 9.146 9.182 -0.036 RESID 54 (I): N 126.562 126.562 127.092 -0.530 RESID 54 (I): C 175.132 175.132 175.216 -0.084 RESID 54 (I): CA 58.598 58.598 59.840 -1.242 RESID 54 (I): CB 38.561 38.561 39.896 -1.335 RESID 54 (I): H 9.440 9.440 8.888 0.552 RESID 55 (I): N 126.879 126.879 128.175 -1.296 RESID 55 (I): C 175.655 175.655 175.477 0.178 RESID 55 (I): CA 57.561 57.561 60.182 -2.621 RESID 55 (I): CB 34.306 34.306 39.903 -5.597 RESID 55 (I): H 9.381 9.381 8.465 0.916 RESID 56 (V): N 128.936 128.936 124.155 4.781 RESID 56 (V): C 176.389 176.389 174.305 2.084 RESID 56 (V): CA 58.630 58.630 58.397 0.234 RESID 56 (V): CB 32.784 32.784 32.886 -0.102 RESID 56 (V): H 9.227 9.227 8.825 0.402 RESID 58 (E): N 112.423 112.423 119.082 -6.659 RESID 58 (E): C 175.946 175.946 176.419 -0.473 RESID 58 (E): CA 54.300 54.300 55.005 -0.705 RESID 58 (E): CB 32.097 32.097 31.740 0.357 RESID 58 (E): H 6.685 6.685 7.899 -1.214 RESID 59 (K): N 125.293 125.293 120.151 5.142 RESID 59 (K): C 179.248 179.248 175.926 3.322 RESID 59 (K): CA 59.774 59.774 57.101 2.673 RESID 59 (K): CB 31.077 31.077 32.328 -1.251 RESID 59 (K): H 9.108 9.108 8.478 0.630 RESID 60 (K): N 117.408 117.408 117.006 0.402 RESID 60 (K): C 177.198 177.198 177.224 -0.026 RESID 60 (K): CA 58.213 58.213 56.688 1.525 RESID 60 (K): CB 30.583 30.583 32.518 -1.935 RESID 60 (K): H 9.102 9.102 7.374 1.728 RESID 61 (L): N 114.779 114.779 120.023 -5.244 RESID 61 (L): C 178.790 178.790 178.623 0.167 RESID 61 (L): CA 55.024 55.024 57.628 -2.604 RESID 61 (L): CB 40.864 40.864 40.827 0.037 RESID 61 (L): H 7.455 7.455 8.075 -0.620 RESID 62 (L): N 119.629 119.629 118.054 1.575 RESID 62 (L): C 177.762 177.762 177.655 0.107 RESID 62 (L): CA 58.198 58.198 57.666 0.532 RESID 62 (L): CB 40.731 40.731 41.905 -1.174 RESID 62 (L): H 7.714 7.714 7.459 0.255 RESID 63 (K): N 112.921 112.921 114.570 -1.649 RESID 63 (K): C 175.386 175.386 177.216 -1.830 RESID 63 (K): CA 57.356 57.356 56.223 1.133 RESID 63 (K): CB 30.963 30.963 33.451 -2.488 RESID 63 (K): H 7.751 7.751 8.288 -0.537 RESID 64 (H): N 112.468 112.468 117.450 -4.982 RESID 64 (H): C 176.081 176.081 176.175 -0.094 RESID 64 (H): CA 55.769 55.769 57.564 -1.795 RESID 64 (H): CB 32.370 32.370 31.221 1.149 RESID 64 (H): H 7.697 7.697 7.793 -0.096 RESID 65 (V): N 117.499 117.499 114.384 3.115 RESID 65 (V): C 174.301 174.301 176.668 -2.367 RESID 65 (V): CA 66.330 66.330 63.938 2.392 RESID 65 (V): CB 29.360 29.360 31.829 -2.469 RESID 65 (V): H 6.917 6.917 7.088 -0.171 RESID 66 (L): N 113.873 113.873 120.119 -6.246 RESID 66 (L): CA 57.850 57.850 58.812 -0.962 RESID 66 (L): CB 36.058 36.058 38.783 -2.725 RESID 66 (L): H 9.102 9.102 8.267 0.835 RESID 68 (N): N 110.792 110.792 117.028 -6.236 RESID 68 (N): C 174.877 174.877 173.895 0.982 RESID 68 (N): CA 50.815 50.815 52.697 -1.882 RESID 68 (N): CB 40.311 40.311 39.201 1.110 RESID 68 (N): H 7.234 7.234 8.556 -1.322 RESID 69 (I): N 122.348 122.348 122.593 -0.245 RESID 69 (I): CA 59.912 59.912 60.661 -0.749 RESID 69 (I): CB 38.038 38.038 38.431 -0.393 RESID 69 (I): H 7.428 7.428 7.951 -0.523 RESID 70 (R): N 125.701 125.701 126.202 -0.501 RESID 70 (R): C 174.596 174.596 173.858 0.738 RESID 70 (R): CA 53.161 53.161 54.777 -1.616 RESID 70 (R): CB 32.453 32.453 30.232 2.221 RESID 70 (R): H 9.083 9.083 8.803 0.280 RESID 71 (I): N 118.496 118.496 119.006 -0.510 RESID 71 (I): C 175.625 175.625 176.324 -0.699 RESID 71 (I): CA 59.776 59.776 60.790 -1.014 RESID 71 (I): CB 37.967 37.967 38.842 -0.875 RESID 71 (I): H 7.864 7.864 7.887 -0.023 RESID 72 (K): N 127.423 127.423 125.423 2.000 RESID 72 (K): C 177.659 177.659 176.719 0.940 RESID 72 (K): CA 57.428 57.428 56.048 1.380 RESID 72 (K): CB 31.374 31.374 32.601 -1.227 RESID 72 (K): H 8.720 8.720 8.829 -0.109 RESID 73 (G): N 112.604 112.604 113.274 -0.670 RESID 73 (G): C 173.729 173.729 173.492 0.237 RESID 73 (G): CA 45.831 45.831 45.187 0.644 RESID 73 (G): H 8.930 8.930 9.005 -0.075 RESID 74 (L): N 119.538 119.538 119.027 0.511 RESID 74 (L): C 175.802 175.802 175.979 -0.177 RESID 74 (L): CA 53.661 53.661 53.761 -0.100 RESID 74 (L): CB 44.053 44.053 44.829 -0.776 RESID 74 (L): H 7.547 7.547 7.892 -0.345 RESID 75 (S): N 118.994 118.994 117.327 1.667 RESID 75 (S): C 173.111 173.111 172.904 0.207 RESID 75 (S): CA 57.696 57.696 57.602 0.094 RESID 75 (S): CB 63.073 63.073 63.024 0.049 RESID 75 (S): H 9.076 9.076 8.793 0.283 RESID 76 (F): N 117.802 117.802 121.197 -3.395 RESID 76 (F): C 173.564 173.564 175.102 -1.538 RESID 76 (F): CA 55.409 55.409 56.314 -0.905 RESID 76 (F): CB 41.843 41.843 42.734 -0.891 RESID 76 (F): H 8.119 8.119 7.699 0.420 RESID 77 (S): N 113.918 113.918 118.127 -4.209 RESID 77 (S): C 173.194 173.194 174.503 -1.309 RESID 77 (S): CA 55.999 55.999 57.248 -1.249 RESID 77 (S): CB 65.218 65.218 63.820 1.398 RESID 77 (S): H 8.989 8.989 8.598 0.391 RESID 78 (V): N 123.662 123.662 123.931 -0.269 RESID 78 (V): C 176.057 176.057 176.084 -0.027 RESID 78 (V): CA 62.091 62.091 63.806 -1.715 RESID 78 (V): CB 32.294 32.294 31.265 1.030 RESID 78 (V): H 8.995 8.995 8.426 0.569 RESID 79 (K): N 129.417 129.417 128.900 0.517 RESID 79 (K): C 176.436 176.436 174.658 1.778 RESID 79 (K): CA 57.652 57.652 54.165 3.487 RESID 79 (K): CB 32.473 32.473 36.482 -4.009 RESID 79 (K): H 9.425 9.425 8.960 0.465 RESID 80 (V): N 108.616 108.616 122.687 -14.071 RESID 80 (V): CA 59.097 59.097 62.456 -3.359 RESID 80 (V): CB 34.082 34.082 32.844 1.238 RESID 80 (V): H 7.380 7.380 8.495 -1.115 RESID 81 (C): N 123.254 123.254 128.838 -5.584 RESID 81 (C): C 172.053 172.053 173.867 -1.814 RESID 81 (C): CA 59.739 59.739 57.588 2.151 RESID 81 (C): CB 27.332 27.332 27.787 -0.455 RESID 81 (C): H 9.759 9.759 8.405 1.354 RESID 82 (G): N 118.450 118.450 115.234 3.216 RESID 82 (G): C 171.814 171.814 174.635 -2.821 RESID 82 (G): CA 44.353 44.353 46.028 -1.675 RESID 82 (G): H 8.537 8.537 8.491 0.046 RESID 83 (E): N 113.964 113.964 121.553 -7.589 RESID 83 (E): C 179.320 179.320 177.402 1.918 RESID 83 (E): CA 57.675 57.675 57.209 0.466 RESID 83 (E): CB 29.907 29.907 30.227 -0.320 RESID 83 (E): H 8.473 8.473 8.826 -0.353 RESID 84 (R): N 117.544 117.544 117.212 0.332 RESID 84 (R): C 177.252 177.252 175.545 1.707 RESID 84 (R): CA 54.504 54.504 55.503 -0.999 RESID 84 (R): CB 31.546 31.546 31.655 -0.109 RESID 84 (R): H 9.760 9.760 8.382 1.378 RESID 85 (K): N 124.160 124.160 119.586 4.574 RESID 85 (K): C 173.379 173.379 175.410 -2.031 RESID 85 (K): CA 55.232 55.232 55.359 -0.127 RESID 85 (K): CB 34.212 34.212 35.881 -1.669 RESID 85 (K): H 8.494 8.494 7.714 0.780 RESID 86 (C): N 126.472 126.472 118.415 8.057 RESID 86 (C): C 171.935 171.935 172.962 -1.027 RESID 86 (C): CA 55.878 55.878 57.549 -1.671 RESID 86 (C): CB 30.304 30.304 29.984 0.320 RESID 86 (C): H 9.221 9.221 8.438 0.783 RESID 87 (V): N 126.426 126.426 123.360 3.066 RESID 87 (V): C 173.760 173.760 174.160 -0.400 RESID 87 (V): CA 61.333 61.333 61.179 0.154 RESID 87 (V): CB 33.338 33.338 33.967 -0.629 RESID 87 (V): H 8.623 8.623 9.232 -0.609 RESID 88 (L): N 125.701 125.701 126.183 -0.482 RESID 88 (L): C 175.424 175.424 175.066 0.358 RESID 88 (L): CA 52.085 52.085 54.046 -1.961 RESID 88 (L): CB 44.544 44.544 46.797 -2.253 RESID 88 (L): H 9.592 9.592 8.713 0.879 RESID 89 (F): N 118.314 118.314 122.860 -4.546 RESID 89 (F): C 177.068 177.068 175.724 1.344 RESID 89 (F): CA 55.875 55.875 56.175 -0.300 RESID 89 (F): CB 38.837 38.837 38.170 0.667 RESID 89 (F): H 8.979 8.979 8.795 0.184 RESID 90 (I): N 119.039 119.039 122.327 -3.288 RESID 90 (I): C 173.692 173.692 175.346 -1.654 RESID 90 (I): CA 58.672 58.672 59.588 -0.916 RESID 90 (I): CB 40.183 40.183 39.520 0.663 RESID 90 (I): H 9.447 9.447 7.987 1.460 RESID 91 (E): N 122.801 122.801 121.551 1.250 RESID 91 (E): C 175.565 175.565 175.266 0.299 RESID 91 (E): CA 54.465 54.465 54.826 -0.361 RESID 91 (E): CB 29.662 29.662 32.026 -2.364 RESID 91 (E): H 8.360 8.360 7.838 0.522 RESID 92 (W): N 126.018 126.018 123.834 2.184 RESID 92 (W): C 175.070 175.070 176.418 -1.348 RESID 92 (W): CA 56.190 56.190 56.123 0.067 RESID 92 (W): CB 30.582 30.582 32.000 -1.418 RESID 92 (W): H 9.425 9.425 9.032 0.393 RESID 93 (E): N 126.381 126.381 124.799 1.582 RESID 93 (E): C 175.637 175.637 175.927 -0.290 RESID 93 (E): CA 56.769 56.769 57.727 -0.958 RESID 93 (E): CB 25.944 25.944 27.745 -1.801 RESID 93 (E): H 8.914 8.914 9.087 -0.173 RESID 94 (K): N 107.891 107.891 110.503 -2.612 RESID 94 (K): C 175.359 175.359 176.239 -0.880 RESID 94 (K): CA 57.429 57.429 57.274 0.155 RESID 94 (K): CB 28.642 28.642 30.786 -2.144 RESID 94 (K): H 8.634 8.634 8.506 0.128 RESID 95 (K): N 120.490 120.490 119.745 0.745 RESID 95 (K): C 174.369 174.369 174.628 -0.259 RESID 95 (K): CA 54.353 54.353 55.211 -0.858 RESID 95 (K): CB 34.463 34.463 35.033 -0.570 RESID 95 (K): H 7.924 7.924 7.893 0.031 RESID 96 (T): N 115.278 115.278 113.403 1.875 RESID 96 (T): C 174.317 174.317 173.415 0.902 RESID 96 (T): CA 61.203 61.203 60.401 0.802 RESID 96 (T): CB 69.348 69.348 70.070 -0.722 RESID 96 (T): H 7.967 7.967 7.872 0.096 RESID 97 (Y): N 123.254 123.254 124.984 -1.730 RESID 97 (Y): C 173.320 173.320 174.825 -1.505 RESID 97 (Y): CA 55.884 55.884 56.380 -0.496 RESID 97 (Y): CB 41.136 41.136 41.505 -0.369 RESID 97 (Y): H 9.232 9.232 8.827 0.405 RESID 98 (Q): N 122.574 122.574 117.956 4.618 RESID 98 (Q): C 172.781 172.781 174.617 -1.836 RESID 98 (Q): CA 55.171 55.171 54.669 0.502 RESID 98 (Q): CB 28.399 28.399 31.954 -3.555 RESID 98 (Q): H 9.000 9.000 8.703 0.297 RESID 99 (L): N 130.218 130.218 124.332 5.886 RESID 99 (L): C 172.806 172.806 174.647 -1.841 RESID 99 (L): CA 52.050 52.050 53.540 -1.490 RESID 99 (L): CB 44.752 44.752 45.149 -0.397 RESID 99 (L): H 9.246 9.246 9.201 0.045 RESID 100 (D): N 124.931 124.931 127.096 -2.165 RESID 100 (D): C 172.626 172.626 174.590 -1.964 RESID 100 (D): CA 50.430 50.430 53.243 -2.813 RESID 100 (D): CB 37.328 37.328 42.483 -5.155 RESID 100 (D): H 9.253 9.253 8.657 0.596 RESID 101 (L): N 119.402 119.402 119.429 -0.027 RESID 101 (L): C 173.869 173.869 174.504 -0.635 RESID 101 (L): CA 51.655 51.655 52.928 -1.273 RESID 101 (L): CB 44.166 44.166 43.252 0.914 RESID 101 (L): H 8.726 8.726 7.562 1.164 RESID 102 (F): N 117.952 117.952 118.699 -0.747 RESID 102 (F): C 175.853 175.853 175.497 0.356 RESID 102 (F): CA 53.282 53.282 55.610 -2.328 RESID 102 (F): CB 41.824 41.824 40.293 1.531 RESID 102 (F): H 8.236 8.236 8.676 -0.440 RESID 103 (T): N 106.853 106.853 118.913 -12.060 RESID 103 (T): C 175.154 175.154 173.981 1.173 RESID 103 (T): CA 57.685 57.685 61.040 -3.355 RESID 103 (T): CB 71.037 71.037 69.286 1.751 RESID 103 (T): H 7.917 7.917 8.612 -0.695 RESID 104 (A): N 122.348 122.348 127.933 -5.585 RESID 104 (A): C 175.947 175.947 174.782 1.165 RESID 104 (A): CA 49.807 49.807 50.314 -0.507 RESID 104 (A): CB 22.428 22.428 22.372 0.056 RESID 104 (A): H 8.930 8.930 8.582 0.348 RESID 105 (L): N 119.855 119.855 119.430 0.425 RESID 105 (L): C 179.628 179.628 179.038 0.590 RESID 105 (L): CA 53.123 53.123 54.644 -1.521 RESID 105 (L): CB 41.334 41.334 42.993 -1.659 RESID 105 (L): H 8.316 8.316 9.073 -0.757 RESID 106 (A): N 123.662 123.662 124.885 -1.223 RESID 106 (A): C 181.056 181.056 179.337 1.719 RESID 106 (A): CA 56.349 56.349 55.392 0.957 RESID 106 (A): CB 17.315 17.315 18.457 -1.143 RESID 106 (A): H 8.306 8.306 8.389 -0.083 RESID 107 (E): N 114.825 114.825 115.644 -0.819 RESID 107 (E): C 177.854 177.854 177.076 0.778 RESID 107 (E): CA 58.386 58.386 58.121 0.265 RESID 107 (E): CB 27.844 27.844 28.387 -0.543 RESID 107 (E): H 9.754 9.754 8.798 0.956 RESID 108 (E): N 115.097 115.097 118.555 -3.458 RESID 108 (E): C 178.001 178.001 177.421 0.580 RESID 108 (E): CA 54.926 54.926 56.462 -1.536 RESID 108 (E): CB 30.001 30.001 29.511 0.490 RESID 108 (E): H 7.859 7.859 7.780 0.079 RESID 109 (K): N 118.360 118.360 121.405 -3.045 RESID 109 (K): C 172.691 172.691 175.911 -3.220 RESID 109 (K): CA 62.902 62.902 61.865 1.037 RESID 109 (K): CB 30.541 30.541 30.902 -0.361 RESID 109 (K): H 7.660 7.660 7.509 0.151 RESID 111 (Y): N 114.054 114.054 118.947 -4.893 RESID 111 (Y): C 179.764 179.764 178.004 1.760 RESID 111 (Y): CA 58.998 58.998 61.152 -2.154 RESID 111 (Y): CB 35.956 35.956 37.458 -1.502 RESID 111 (Y): H 6.583 6.583 8.346 -1.763 RESID 112 (A): N 124.749 124.749 122.013 2.736 RESID 112 (A): C 179.430 179.430 179.481 -0.051 RESID 112 (A): CA 54.969 54.969 55.067 -0.098 RESID 112 (A): CB 18.812 18.812 18.776 0.035 RESID 112 (A): H 8.753 8.753 9.026 -0.273 RESID 113 (I): N 119.130 119.130 119.992 -0.862 RESID 113 (I): C 178.646 178.646 178.264 0.382 RESID 113 (I): CA 66.401 66.401 64.775 1.627 RESID 113 (I): CB 37.237 37.237 36.793 0.444 RESID 113 (I): H 8.946 8.946 8.524 0.422 RESID 114 (F): N 121.758 121.758 120.811 0.947 RESID 114 (F): C 177.954 177.954 176.754 1.200 RESID 114 (F): CA 59.777 59.777 61.951 -2.174 RESID 114 (F): CB 39.064 39.064 38.591 0.473 RESID 114 (F): H 7.940 7.940 8.280 -0.340 RESID 115 (H): N 116.547 116.547 119.307 -2.760 RESID 115 (H): C 176.161 176.161 176.368 -0.207 RESID 115 (H): CA 59.119 59.119 59.492 -0.373 RESID 115 (H): CB 31.067 31.067 29.600 1.467 RESID 115 (H): H 7.767 7.767 7.933 -0.166 RESID 116 (F): N 109.387 109.387 113.540 -4.153 RESID 116 (F): C 177.282 177.282 176.886 0.396 RESID 116 (F): CA 61.434 61.434 60.035 1.399 RESID 116 (F): CB 37.255 37.255 39.279 -2.024 RESID 116 (F): H 8.989 8.989 8.349 0.640 RESID 117 (T): N 116.864 116.864 114.798 2.066 RESID 117 (T): C 172.889 172.889 175.225 -2.336 RESID 117 (T): CA 66.997 66.997 65.033 1.964 RESID 117 (T): CB 67.948 67.948 69.304 -1.356 RESID 117 (T): H 7.988 7.988 7.740 0.248 RESID 118 (G): N 103.320 103.320 109.069 -5.749 RESID 118 (G): C 176.912 176.912 171.387 5.525 RESID 118 (G): CA 44.182 44.182 42.774 1.408 RESID 118 (G): H 6.550 6.550 7.200 -0.650 RESID 120 (V): N 120.671 120.671 124.635 -3.964 RESID 120 (V): C 176.283 176.283 177.859 -1.576 RESID 120 (V): CA 66.940 66.940 66.557 0.383 RESID 120 (V): CB 29.852 29.852 31.722 -1.870 RESID 120 (V): H 8.408 8.408 8.372 0.036 RESID 121 (S): N 111.789 111.789 114.481 -2.692 RESID 121 (S): C 175.658 175.658 176.560 -0.902 RESID 121 (S): CA 60.814 60.814 61.647 -0.833 RESID 121 (S): CB 60.253 60.253 62.668 -2.415 RESID 121 (S): H 8.290 8.290 8.161 0.129 RESID 122 (Y): N 123.254 123.254 121.903 1.351 RESID 122 (Y): C 174.611 174.611 177.484 -2.873 RESID 122 (Y): CA 58.546 58.546 60.779 -2.233 RESID 122 (Y): CB 38.139 38.139 38.186 -0.047 RESID 122 (Y): H 6.303 6.303 7.775 -1.472 RESID 123 (L): N 114.825 114.825 118.391 -3.566 RESID 123 (L): C 178.891 178.891 179.021 -0.130 RESID 123 (L): CA 56.779 56.779 57.501 -0.722 RESID 123 (L): CB 40.638 40.638 40.697 -0.059 RESID 123 (L): H 6.965 6.965 7.207 -0.242 RESID 124 (I): N 114.915 114.915 117.814 -2.899 RESID 124 (I): C 177.187 177.187 177.989 -0.802 RESID 124 (I): CA 64.431 64.431 63.832 0.599 RESID 124 (I): CB 36.555 36.555 36.018 0.537 RESID 124 (I): H 7.531 7.531 7.680 -0.149 RESID 125 (R): N 115.278 115.278 117.839 -2.561 RESID 125 (R): C 178.473 178.473 177.897 0.576 RESID 125 (R): CA 58.459 58.459 58.411 0.048 RESID 125 (R): CB 27.079 27.079 29.466 -2.387 RESID 125 (R): H 6.809 6.809 7.570 -0.761 RESID 126 (I): N 124.160 124.160 118.054 6.106 RESID 126 (I): C 178.172 178.172 176.767 1.405 RESID 126 (I): CA 60.927 60.927 61.265 -0.338 RESID 126 (I): CB 34.466 34.466 38.503 -4.037 RESID 126 (I): H 7.408 7.408 7.449 -0.041 RESID 127 (R): N 117.136 117.136 122.136 -5.000 RESID 127 (R): C 179.227 179.227 178.260 0.967 RESID 127 (R): CA 60.216 60.216 59.883 0.333 RESID 127 (R): CB 27.789 27.789 29.815 -2.026 RESID 127 (R): H 8.230 8.230 8.280 -0.050 RESID 128 (A): N 121.305 121.305 121.110 0.195 RESID 128 (A): C 179.933 179.933 178.990 0.943 RESID 128 (A): CA 54.706 54.706 55.208 -0.502 RESID 128 (A): CB 18.338 18.338 18.158 0.180 RESID 128 (A): H 8.666 8.666 7.749 0.917 RESID 129 (A): N 120.943 120.943 121.452 -0.509 RESID 129 (A): C 181.336 181.336 179.842 1.494 RESID 129 (A): CA 54.708 54.708 54.933 -0.225 RESID 129 (A): CB 16.860 16.860 18.303 -1.443 RESID 129 (A): H 7.837 7.837 7.997 -0.160 RESID 130 (L): N 117.726 117.726 117.961 -0.235 RESID 130 (L): C 179.432 179.432 179.673 -0.241 RESID 130 (L): CA 57.176 57.176 58.041 -0.865 RESID 130 (L): CB 40.566 40.566 41.703 -1.137 RESID 130 (L): H 8.114 8.114 8.181 -0.067 RESID 131 (K): N 124.115 124.115 121.711 2.404 RESID 131 (K): C 181.452 181.452 179.336 2.116 RESID 131 (K): CA 58.886 58.886 59.010 -0.124 RESID 131 (K): CB 32.198 32.198 31.903 0.295 RESID 131 (K): H 8.849 8.849 7.861 0.988 RESID 132 (K): N 119.447 119.447 118.265 1.182 RESID 132 (K): C 177.607 177.607 177.915 -0.308 RESID 132 (K): CA 57.952 57.952 58.663 -0.711 RESID 132 (K): CB 31.425 31.425 31.852 -0.427 RESID 132 (K): H 7.778 7.778 8.128 -0.350 RESID 133 (K): N 116.638 116.638 115.172 1.466 RESID 133 (K): C 174.681 174.681 175.948 -1.267 RESID 133 (K): CA 55.078 55.078 55.281 -0.203 RESID 133 (K): CB 31.640 31.640 32.355 -0.715 RESID 133 (K): H 7.617 7.617 7.711 -0.094 RESID 134 (N): N 110.792 110.792 117.590 -6.798 RESID 134 (N): C 174.034 174.034 173.179 0.855 RESID 134 (N): CA 54.615 54.615 53.995 0.620 RESID 134 (N): CB 36.052 36.052 37.032 -0.980 RESID 134 (N): H 8.123 8.123 8.673 -0.550 RESID 135 (Y): N 115.867 115.867 117.205 -1.338 RESID 135 (Y): C 175.122 175.122 173.955 1.167 RESID 135 (Y): CA 56.752 56.752 57.141 -0.389 RESID 135 (Y): CB 41.916 41.916 43.666 -1.750 RESID 135 (Y): H 8.133 8.133 7.816 0.317 RESID 136 (K): N 119.870 119.870 119.783 0.087 RESID 136 (K): C 174.324 174.324 174.337 -0.013 RESID 136 (K): CA 55.181 55.181 55.240 -0.060 RESID 136 (K): CB 34.073 34.073 36.463 -2.390 RESID 136 (K): H 9.234 9.234 8.990 0.244 RESID 137 (L): N 129.708 129.708 127.267 2.441 RESID 137 (L): C 173.798 173.798 174.997 -1.199 RESID 137 (L): CA 52.834 52.834 54.179 -1.345 RESID 137 (L): CB 44.983 44.983 43.294 1.689 RESID 137 (L): H 8.959 8.959 8.670 0.289 RESID 140 (Y): N 120.580 120.580 114.174 6.406 RESID 140 (Y): C 174.705 174.705 175.773 -1.068 RESID 140 (Y): CA 56.452 56.452 57.704 -1.252 RESID 140 (Y): CB 38.301 38.301 38.332 -0.031 RESID 140 (Y): H 8.962 8.962 7.209 1.753 RESID 141 (G): N 104.986 104.986 106.062 -1.076 RESID 141 (G): C 181.854 181.854 172.274 9.580 RESID 141 (G): CA 44.122 44.122 44.590 -0.468 RESID 141 (G): H 7.555 7.555 7.488 0.067 RESID 142 (L): N 118.269 118.269 120.969 -2.700 RESID 142 (L): C 174.067 174.067 176.294 -2.227 RESID 142 (L): CA 52.502 52.502 53.697 -1.195 RESID 142 (L): CB 44.542 44.542 43.448 1.094 RESID 142 (L): H 7.794 7.794 8.469 -0.675 RESID 143 (F): N 122.076 122.076 124.922 -2.846 RESID 143 (F): C 175.199 175.199 175.169 0.030 RESID 143 (F): CA 56.032 56.032 58.117 -2.085 RESID 143 (F): CB 42.070 42.070 41.002 1.069 RESID 143 (F): H 9.522 9.522 9.554 -0.032 RESID 144 (K): N 121.305 121.305 123.462 -2.157 RESID 144 (K): C 176.917 176.917 175.852 1.065 RESID 144 (K): CA 55.356 55.356 55.179 0.177 RESID 144 (K): CB 33.679 33.679 34.178 -0.499 RESID 144 (K): H 9.076 9.076 9.078 -0.002 RESID 145 (N): N 126.834 126.834 124.904 1.930 RESID 145 (N): C 175.070 175.070 175.173 -0.103 RESID 145 (N): CA 54.764 54.764 54.243 0.521 RESID 145 (N): CB 36.430 36.430 37.958 -1.528 RESID 145 (N): H 9.618 9.618 9.228 0.390 RESID 146 (Q): N 110.112 110.112 112.071 -1.959 RESID 146 (Q): C 175.198 175.198 174.564 0.634 RESID 146 (Q): CA 56.896 56.896 57.479 -0.583 RESID 146 (Q): CB 26.368 26.368 28.293 -1.925 RESID 146 (Q): H 9.140 9.140 8.844 0.296 RESID 147 (T): N 116.003 116.003 115.768 0.235 RESID 147 (T): C 173.224 173.224 173.476 -0.252 RESID 147 (T): CA 61.450 61.450 61.301 0.149 RESID 147 (T): CB 70.285 70.285 69.999 0.286 RESID 147 (T): H 8.069 8.069 7.599 0.470 RESID 148 (L): N 129.281 129.281 129.028 0.253 RESID 148 (L): C 176.703 176.703 175.207 1.496 RESID 148 (L): CA 55.466 55.466 54.943 0.523 RESID 148 (L): CB 41.725 41.725 42.698 -0.973 RESID 148 (L): H 8.831 8.831 8.770 0.061 RESID 149 (V): N 130.189 130.189 127.390 2.799 RESID 149 (V): C 175.012 175.012 173.848 1.164 RESID 149 (V): CA 59.269 59.269 58.452 0.817 RESID 149 (V): CB 31.456 31.456 35.091 -3.635 RESID 149 (V): H 9.243 9.243 8.377 0.866 RESID 151 (L): N 123.481 123.481 117.763 5.718 RESID 151 (L): C 177.679 177.679 176.722 0.957 RESID 151 (L): CA 53.997 53.997 54.892 -0.895 RESID 151 (L): CB 43.619 43.619 42.992 0.627 RESID 151 (L): H 8.080 8.080 8.057 0.023 RESID 152 (K): N 126.381 126.381 121.877 4.504 RESID 152 (K): C 175.115 175.115 175.294 -0.179 RESID 152 (K): CA 54.596 54.596 56.252 -1.656 RESID 152 (K): CB 29.065 29.065 32.243 -3.178 RESID 152 (K): H 9.112 9.112 8.821 0.291 RESID 153 (I): N 113.737 113.737 116.654 -2.917 RESID 153 (I): C 175.748 175.748 174.698 1.050 RESID 153 (I): CA 58.389 58.389 59.106 -0.717 RESID 153 (I): CB 41.803 41.803 40.370 1.433 RESID 153 (I): H 7.304 7.304 7.526 -0.222 RESID 154 (T): N 110.656 110.656 112.699 -2.043 RESID 154 (T): C 174.864 174.864 173.478 1.386 RESID 154 (T): CA 62.141 62.141 62.529 -0.388 RESID 154 (T): CB 70.413 70.413 69.987 0.426 RESID 154 (T): H 9.382 9.382 8.411 0.971 RESID 155 (T): N 110.746 110.746 115.895 -5.149 RESID 155 (T): C 174.718 174.718 174.858 -0.140 RESID 155 (T): CA 58.785 58.785 60.950 -2.164 RESID 155 (T): CB 72.277 72.277 71.218 1.059 RESID 155 (T): H 7.746 7.746 7.711 0.035 RESID 156 (E): N 122.302 122.302 123.495 -1.193 RESID 156 (E): C 177.289 177.289 178.080 -0.791 RESID 156 (E): CA 58.824 58.824 60.831 -2.007 RESID 156 (E): CB 28.381 28.381 29.487 -1.106 RESID 156 (E): H 9.490 9.490 8.976 0.514 RESID 157 (K): N 118.905 118.905 116.906 1.999 RESID 157 (K): C 178.241 178.241 179.134 -0.893 RESID 157 (K): CA 59.765 59.765 58.233 1.532 RESID 157 (K): CB 31.278 31.278 31.725 -0.447 RESID 157 (K): H 8.329 8.329 8.421 -0.092 RESID 158 (E): N 116.230 116.230 120.816 -4.586 RESID 158 (E): C 178.988 178.988 178.513 0.475 RESID 158 (E): CA 58.256 58.256 58.272 -0.016 RESID 158 (E): CB 29.058 29.058 29.096 -0.038 RESID 158 (E): H 7.611 7.611 7.357 0.254 RESID 159 (L): N 118.978 118.978 121.380 -2.402 RESID 159 (L): C 176.347 176.347 178.446 -2.099 RESID 159 (L): CA 53.239 53.239 58.289 -5.050 RESID 159 (L): CB 39.543 39.543 41.863 -2.320 RESID 159 (L): H 7.704 7.704 8.047 -0.343 RESID 160 (I): N 117.227 117.227 114.814 2.413 RESID 160 (I): C 177.219 177.219 177.481 -0.262 RESID 160 (I): CA 65.615 65.615 64.950 0.665 RESID 160 (I): CB 37.557 37.557 37.171 0.386 RESID 160 (I): H 7.886 7.886 7.458 0.428 RESID 161 (K): N 115.912 115.912 119.791 -3.879 RESID 161 (K): C 180.990 180.990 178.936 2.054 RESID 161 (K): CA 58.631 58.631 59.478 -0.848 RESID 161 (K): CB 30.748 30.748 32.207 -1.459 RESID 161 (K): H 7.536 7.536 7.489 0.047 RESID 162 (E): N 120.852 120.852 119.628 1.224 RESID 162 (E): C 178.793 178.793 177.964 0.829 RESID 162 (E): CA 57.982 57.982 58.551 -0.569 RESID 162 (E): CB 27.792 27.792 29.424 -1.632 RESID 162 (E): H 8.392 8.392 7.864 0.528 RESID 163 (L): N 115.912 115.912 116.542 -0.630 RESID 163 (L): C 176.370 176.370 177.257 -0.887 RESID 163 (L): CA 55.094 55.094 55.447 -0.353 RESID 163 (L): CB 41.174 41.174 43.028 -1.853 RESID 163 (L): H 8.031 8.031 7.676 0.355 RESID 164 (G): N 103.160 103.160 104.339 -1.179 RESID 164 (G): C 174.240 174.240 174.255 -0.015 RESID 164 (G): CA 44.302 44.302 45.052 -0.750 RESID 164 (G): H 7.625 7.625 7.847 -0.222 RESID 165 (F): N 117.952 117.952 118.288 -0.336 RESID 165 (F): C 174.556 174.556 174.612 -0.056 RESID 165 (F): CA 55.465 55.465 56.043 -0.578 RESID 165 (F): CB 40.762 40.762 41.890 -1.128 RESID 165 (F): H 7.283 7.283 7.967 -0.684 RESID 166 (T): N 118.178 118.178 114.149 4.029 RESID 166 (T): C 175.306 175.306 174.110 1.196 RESID 166 (T): CA 63.466 63.466 60.340 3.127 RESID 166 (T): CB 68.721 68.721 70.688 -1.967 RESID 166 (T): H 9.678 9.678 8.534 1.144 RESID 167 (Y): N 128.239 128.239 122.727 5.512 RESID 167 (Y): C 173.297 173.297 175.556 -2.259 RESID 167 (Y): CA 60.412 60.412 59.624 0.788 RESID 167 (Y): CB 36.722 36.722 38.872 -2.150 RESID 167 (Y): H 9.264 9.264 8.655 0.609 RESID 168 (R): N 126.789 126.789 126.496 0.293 RESID 168 (R): C 175.297 175.297 175.037 0.260 RESID 168 (R): CA 52.765 52.765 54.443 -1.678 RESID 168 (R): CB 31.326 31.326 32.994 -1.668 RESID 168 (R): H 7.030 7.030 8.410 -1.380 RESID 169 (I): N 119.221 119.221 118.285 0.936 RESID 169 (I): C 174.522 174.522 175.509 -0.987 RESID 169 (I): CA 60.279 60.279 57.645 2.634 RESID 169 (I): CB 34.647 34.647 38.851 -4.204 RESID 169 (I): H 8.349 8.349 8.337 0.012 RESID 171 (K): N 111.335 111.335 118.578 -7.243 RESID 171 (K): C 176.638 176.638 177.347 -0.709 RESID 171 (K): CA 57.538 57.538 58.804 -1.266 RESID 171 (K): CB 31.967 31.967 31.681 0.286 RESID 171 (K): H 8.198 8.198 8.407 -0.209 RESID 172 (K): N 116.411 116.411 117.271 -0.860 RESID 172 (K): C 175.331 175.331 175.834 -0.503 RESID 172 (K): CA 54.001 54.001 55.060 -1.059 RESID 172 (K): CB 31.818 31.818 32.580 -0.762 RESID 172 (K): H 7.843 7.843 7.669 0.174 RESID 173 (R): N 120.490 120.490 118.181 2.309 RESID 173 (R): C 172.830 172.830 175.159 -2.329 RESID 173 (R): CA 57.175 57.175 52.762 4.413 RESID 173 (R): CB 28.829 28.829 31.631 -2.802 RESID 173 (R): H 6.917 6.917 7.562 -0.645 N HA C CA CB H RESID 3 (T): -0.298 ----- 0.070 -0.100 0.651 0.548 RESID 4 (L): -2.027 ----- 0.176 0.152 -2.370 -0.177 RESID 5 (I): -0.598 ----- 0.670 -0.966 -0.150 0.087 RESID 6 (Q): -0.162 ----- 0.421 -0.751 0.069 0.157 RESID 7 (G): 0.084 ----- -1.861 -0.068 ----- 0.645 RESID 8 (K): -1.600 ----- 1.126 1.718 -0.901 1.204 RESID 9 (K): -1.263 ----- ----- -0.570 -1.063 0.192 RESID 10 (I): 3.576 ----- 0.283 -0.429 -0.642 -0.248 RESID 11 (V): -2.176 ----- -1.426 0.591 -0.859 0.515 RESID 12 (N): -1.193 ----- 0.702 0.033 -0.857 0.303 RESID 13 (H): 0.607 ----- -0.568 -0.665 -0.728 0.093 RESID 14 (L): -4.626 ----- 0.775 -1.169 -0.763 -0.611 RESID 15 (R): -0.610 ----- -0.901 1.761 -0.559 -0.284 RESID 16 (S): -6.266 ----- 1.179 -1.728 -0.770 -0.906 RESID 17 (R): -0.379 ----- -0.967 1.001 0.538 0.458 RESID 18 (L): 1.274 ----- 0.882 -0.513 -0.115 1.197 RESID 19 (A): 2.908 ----- -1.230 -1.048 1.022 0.951 RESID 20 (F): -0.799 ----- -0.789 -0.269 -0.917 0.052 RESID 21 (E): -0.458 ----- -0.277 -0.565 -1.343 -0.834 RESID 22 (Y): -3.220 ----- -0.874 -1.796 0.370 0.334 RESID 23 (N): -0.123 ----- 0.694 -0.996 -1.123 -0.146 RESID 24 (G): -1.029 ----- -0.662 -0.108 ----- 0.401 RESID 25 (Q): -2.728 ----- -1.881 -0.851 2.262 -0.295 RESID 26 (L): -2.898 ----- -0.761 -1.652 -1.412 0.001 RESID 27 (I): 4.427 ----- 0.962 0.194 -3.147 0.075 RESID 28 (K): -1.304 ----- 1.315 1.107 -1.448 0.047 RESID 29 (I): 7.733 ----- 1.140 0.535 -2.738 0.344 RESID 30 (L): 5.663 ----- 0.527 0.499 -3.827 0.632 RESID 31 (S): -3.203 ----- 0.920 -0.168 -0.778 0.180 RESID 32 (K): -6.507 ----- -0.870 -0.861 -2.021 0.006 RESID 33 (N): 1.129 ----- -1.402 -1.187 -1.206 0.342 RESID 34 (I): -1.352 ----- 0.377 1.188 0.519 0.054 RESID 35 (V): 2.371 ----- 0.730 -0.150 -0.448 0.414 RESID 36 (A): -1.354 ----- 0.091 1.156 -0.527 0.267 RESID 37 (V): -4.284 ----- -1.841 -0.049 -0.892 0.457 RESID 38 (G): 2.516 ----- -1.725 -1.078 ----- 0.829 RESID 39 (S): -2.906 ----- -1.545 -2.096 -1.570 1.265 RESID 40 (L): -5.050 ----- 2.377 1.795 1.116 -0.214 RESID 41 (R): 4.407 ----- -0.291 2.104 -2.862 -0.823 RESID 42 (R): -7.744 ----- -3.585 -1.095 -2.394 -0.633 RESID 43 (E): -3.679 ----- 0.830 -0.687 -1.966 -0.281 RESID 44 (E): -0.696 ----- -1.703 0.747 -1.698 -0.206 RESID 45 (K): -3.070 ----- 2.240 2.170 -1.517 -0.197 RESID 46 (M): -5.629 ----- -0.381 -1.804 -0.283 0.237 RESID 47 (L): -2.688 ----- 2.007 -1.005 -1.061 1.197 RESID 48 (N): 1.006 ----- -0.626 1.325 -1.397 0.450 RESID 49 (D): -3.641 ----- -0.114 -2.340 -5.053 -0.494 RESID 50 (V): -1.367 ----- -2.021 -0.708 -0.173 0.367 RESID 51 (D): -2.913 ----- -1.709 -0.445 1.069 0.252 RESID 52 (L): -1.637 ----- -1.357 -0.885 -1.984 0.897 RESID 53 (L): -1.439 ----- -1.264 -1.116 -0.283 -0.036 RESID 54 (I): -0.530 ----- -0.084 -1.242 -1.335 0.552 RESID 55 (I): -1.296 ----- 0.178 -2.621 -5.597 0.916 RESID 56 (V): 4.781 ----- 2.084 0.234 -0.102 0.402 RESID 58 (E): -6.659 ----- -0.473 -0.705 0.357 -1.214 RESID 59 (K): 5.142 ----- 3.322 2.673 -1.251 0.630 RESID 60 (K): 0.402 ----- -0.026 1.525 -1.935 1.728 RESID 61 (L): -5.244 ----- 0.167 -2.604 0.037 -0.620 RESID 62 (L): 1.575 ----- 0.107 0.532 -1.174 0.255 RESID 63 (K): -1.649 ----- -1.830 1.133 -2.488 -0.537 RESID 64 (H): -4.982 ----- -0.094 -1.795 1.149 -0.096 RESID 65 (V): 3.115 ----- -2.367 2.392 -2.469 -0.171 RESID 66 (L): -6.246 ----- ----- -0.962 -2.725 0.835 RESID 68 (N): -6.236 ----- 0.982 -1.882 1.110 -1.322 RESID 69 (I): -0.245 ----- ----- -0.749 -0.393 -0.523 RESID 70 (R): -0.501 ----- 0.738 -1.616 2.221 0.280 RESID 71 (I): -0.510 ----- -0.699 -1.014 -0.875 -0.023 RESID 72 (K): 2.000 ----- 0.940 1.380 -1.227 -0.109 RESID 73 (G): -0.670 ----- 0.237 0.644 ----- -0.075 RESID 74 (L): 0.511 ----- -0.177 -0.100 -0.776 -0.345 RESID 75 (S): 1.667 ----- 0.207 0.094 0.049 0.283 RESID 76 (F): -3.395 ----- -1.538 -0.905 -0.891 0.420 RESID 77 (S): -4.209 ----- -1.309 -1.249 1.398 0.391 RESID 78 (V): -0.269 ----- -0.027 -1.715 1.030 0.569 RESID 79 (K): 0.517 ----- 1.778 3.487 -4.009 0.465 RESID 80 (V): -14.071 ----- ----- -3.359 1.238 -1.115 RESID 81 (C): -5.584 ----- -1.814 2.151 -0.455 1.354 RESID 82 (G): 3.216 ----- -2.821 -1.675 ----- 0.046 RESID 83 (E): -7.589 ----- 1.918 0.466 -0.320 -0.353 RESID 84 (R): 0.332 ----- 1.707 -0.999 -0.109 1.378 RESID 85 (K): 4.574 ----- -2.031 -0.127 -1.669 0.780 RESID 86 (C): 8.057 ----- -1.027 -1.671 0.320 0.783 RESID 87 (V): 3.066 ----- -0.400 0.154 -0.629 -0.609 RESID 88 (L): -0.482 ----- 0.358 -1.961 -2.253 0.879 RESID 89 (F): -4.546 ----- 1.344 -0.300 0.667 0.184 RESID 90 (I): -3.288 ----- -1.654 -0.916 0.663 1.460 RESID 91 (E): 1.250 ----- 0.299 -0.361 -2.364 0.522 RESID 92 (W): 2.184 ----- -1.348 0.067 -1.418 0.393 RESID 93 (E): 1.582 ----- -0.290 -0.958 -1.801 -0.173 RESID 94 (K): -2.612 ----- -0.880 0.155 -2.144 0.128 RESID 95 (K): 0.745 ----- -0.259 -0.858 -0.570 0.031 RESID 96 (T): 1.875 ----- 0.902 0.802 -0.722 0.096 RESID 97 (Y): -1.730 ----- -1.505 -0.496 -0.369 0.405 RESID 98 (Q): 4.618 ----- -1.836 0.502 -3.555 0.297 RESID 99 (L): 5.886 ----- -1.841 -1.490 -0.397 0.045 RESID 100 (D): -2.165 ----- -1.964 -2.813 -5.155 0.596 RESID 101 (L): -0.027 ----- -0.635 -1.273 0.914 1.164 RESID 102 (F): -0.747 ----- 0.356 -2.328 1.531 -0.440 RESID 103 (T): -12.060 ----- 1.173 -3.355 1.751 -0.695 RESID 104 (A): -5.585 ----- 1.165 -0.507 0.056 0.348 RESID 105 (L): 0.425 ----- 0.590 -1.521 -1.659 -0.757 RESID 106 (A): -1.223 ----- 1.719 0.957 -1.143 -0.083 RESID 107 (E): -0.819 ----- 0.778 0.265 -0.543 0.956 RESID 108 (E): -3.458 ----- 0.580 -1.536 0.490 0.079 RESID 109 (K): -3.045 ----- -3.220 1.037 -0.361 0.151 RESID 111 (Y): -4.893 ----- 1.760 -2.154 -1.502 -1.763 RESID 112 (A): 2.736 ----- -0.051 -0.098 0.035 -0.273 RESID 113 (I): -0.862 ----- 0.382 1.627 0.444 0.422 RESID 114 (F): 0.947 ----- 1.200 -2.174 0.473 -0.340 RESID 115 (H): -2.760 ----- -0.207 -0.373 1.467 -0.166 RESID 116 (F): -4.153 ----- 0.396 1.399 -2.024 0.640 RESID 117 (T): 2.066 ----- -2.336 1.964 -1.356 0.248 RESID 118 (G): -5.749 ----- 5.525 1.408 ----- -0.650 RESID 120 (V): -3.964 ----- -1.576 0.383 -1.870 0.036 RESID 121 (S): -2.692 ----- -0.902 -0.833 -2.415 0.129 RESID 122 (Y): 1.351 ----- -2.873 -2.233 -0.047 -1.472 RESID 123 (L): -3.566 ----- -0.130 -0.722 -0.059 -0.242 RESID 124 (I): -2.899 ----- -0.802 0.599 0.537 -0.149 RESID 125 (R): -2.561 ----- 0.576 0.048 -2.387 -0.761 RESID 126 (I): 6.106 ----- 1.405 -0.338 -4.037 -0.041 RESID 127 (R): -5.000 ----- 0.967 0.333 -2.026 -0.050 RESID 128 (A): 0.195 ----- 0.943 -0.502 0.180 0.917 RESID 129 (A): -0.509 ----- 1.494 -0.225 -1.443 -0.160 RESID 130 (L): -0.235 ----- -0.241 -0.865 -1.137 -0.067 RESID 131 (K): 2.404 ----- 2.116 -0.124 0.295 0.988 RESID 132 (K): 1.182 ----- -0.308 -0.711 -0.427 -0.350 RESID 133 (K): 1.466 ----- -1.267 -0.203 -0.715 -0.094 RESID 134 (N): -6.798 ----- 0.855 0.620 -0.980 -0.550 RESID 135 (Y): -1.338 ----- 1.167 -0.389 -1.750 0.317 RESID 136 (K): 0.087 ----- -0.013 -0.060 -2.390 0.244 RESID 137 (L): 2.441 ----- -1.199 -1.345 1.689 0.289 RESID 140 (Y): 6.406 ----- -1.068 -1.252 -0.031 1.753 RESID 141 (G): -1.076 ----- 9.580 -0.468 ----- 0.067 RESID 142 (L): -2.700 ----- -2.227 -1.195 1.094 -0.675 RESID 143 (F): -2.846 ----- 0.030 -2.085 1.069 -0.032 RESID 144 (K): -2.157 ----- 1.065 0.177 -0.499 -0.002 RESID 145 (N): 1.930 ----- -0.103 0.521 -1.528 0.390 RESID 146 (Q): -1.959 ----- 0.634 -0.583 -1.925 0.296 RESID 147 (T): 0.235 ----- -0.252 0.149 0.286 0.470 RESID 148 (L): 0.253 ----- 1.496 0.523 -0.973 0.061 RESID 149 (V): 2.799 ----- 1.164 0.817 -3.635 0.866 RESID 151 (L): 5.718 ----- 0.957 -0.895 0.627 0.023 RESID 152 (K): 4.504 ----- -0.179 -1.656 -3.178 0.291 RESID 153 (I): -2.917 ----- 1.050 -0.717 1.433 -0.222 RESID 154 (T): -2.043 ----- 1.386 -0.388 0.426 0.971 RESID 155 (T): -5.149 ----- -0.140 -2.164 1.059 0.035 RESID 156 (E): -1.193 ----- -0.791 -2.007 -1.106 0.514 RESID 157 (K): 1.999 ----- -0.893 1.532 -0.447 -0.092 RESID 158 (E): -4.586 ----- 0.475 -0.016 -0.038 0.254 RESID 159 (L): -2.402 ----- -2.099 -5.050 -2.320 -0.343 RESID 160 (I): 2.413 ----- -0.262 0.665 0.386 0.428 RESID 161 (K): -3.879 ----- 2.054 -0.848 -1.459 0.047 RESID 162 (E): 1.224 ----- 0.829 -0.569 -1.632 0.528 RESID 163 (L): -0.630 ----- -0.887 -0.353 -1.853 0.355 RESID 164 (G): -1.179 ----- -0.015 -0.750 ----- -0.222 RESID 165 (F): -0.336 ----- -0.056 -0.578 -1.128 -0.684 RESID 166 (T): 4.029 ----- 1.196 3.127 -1.967 1.144 RESID 167 (Y): 5.512 ----- -2.259 0.788 -2.150 0.609 RESID 168 (R): 0.293 ----- 0.260 -1.678 -1.668 -1.380 RESID 169 (I): 0.936 ----- -0.987 2.634 -4.204 0.012 RESID 171 (K): -7.243 ----- -0.709 -1.266 0.286 -0.209 RESID 172 (K): -0.860 ----- -0.503 -1.059 -0.762 0.174 RESID 173 (R): 2.309 ----- -2.329 4.413 -2.802 -0.645 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 164 Average Difference: 0.842 +/- 3.513 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: 1.540 ppm Count: 160 Average Difference: 0.047 +/- 1.544 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 164 Average Difference: 0.327 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 156 Average Difference: 0.882 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 164 Average Difference: -0.139 +/- 0.608 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 115.366 4.571 RESID 2 (L): C 175.307 175.307 175.141 0.166 RESID 2 (L): CA 54.292 54.292 53.772 0.520 RESID 2 (L): CB 42.684 42.684 44.416 -1.732 RESID 2 (L): H 9.251 9.251 8.027 1.224 RESID 3 (T): N 111.335 111.335 110.254 1.081 RESID 3 (T): C 175.854 175.854 175.777 0.077 RESID 3 (T): CA 60.540 60.540 60.564 -0.024 RESID 3 (T): CB 70.782 70.782 70.426 0.356 RESID 3 (T): H 8.677 8.677 8.171 0.506 RESID 4 (L): N 120.988 120.988 122.600 -1.612 RESID 4 (L): C 178.391 178.391 178.469 -0.078 RESID 4 (L): CA 58.064 58.064 57.802 0.262 RESID 4 (L): CB 39.261 39.261 41.607 -2.346 RESID 4 (L): H 7.746 7.746 7.919 -0.173 RESID 5 (I): N 114.236 114.236 114.485 -0.249 RESID 5 (I): C 178.339 178.339 177.692 0.647 RESID 5 (I): CA 63.582 63.582 64.620 -1.038 RESID 5 (I): CB 36.799 36.799 37.023 -0.224 RESID 5 (I): H 7.821 7.821 7.839 -0.018 RESID 6 (Q): N 120.399 120.399 120.985 -0.586 RESID 6 (Q): C 178.783 178.783 178.370 0.413 RESID 6 (Q): CA 58.220 58.220 58.988 -0.768 RESID 6 (Q): CB 28.115 28.115 27.985 0.130 RESID 6 (Q): H 7.810 7.810 8.035 -0.225 RESID 7 (G): N 106.277 106.277 106.195 0.082 RESID 7 (G): C 174.554 174.554 176.312 -1.758 RESID 7 (G): CA 46.934 46.934 47.148 -0.214 RESID 7 (G): H 8.733 8.733 8.094 0.639 RESID 8 (K): N 119.991 119.991 121.510 -1.519 RESID 8 (K): C 179.433 179.433 178.227 1.206 RESID 8 (K): CA 59.892 59.892 58.102 1.790 RESID 8 (K): CB 31.332 31.332 32.366 -1.034 RESID 8 (K): H 8.688 8.688 7.417 1.271 RESID 9 (K): N 119.175 119.175 120.680 -1.505 RESID 9 (K): CA 59.382 59.382 59.762 -0.380 RESID 9 (K): CB 31.435 31.435 32.525 -1.090 RESID 9 (K): H 8.015 8.015 7.908 0.107 RESID 10 (I): N 120.308 120.308 116.618 3.690 RESID 10 (I): C 177.766 177.766 177.523 0.243 RESID 10 (I): CA 64.676 64.676 64.900 -0.224 RESID 10 (I): CB 36.313 36.313 37.467 -1.154 RESID 10 (I): H 7.967 7.967 8.247 -0.280 RESID 11 (V): N 119.130 119.130 119.739 -0.609 RESID 11 (V): C 176.606 176.606 178.233 -1.627 RESID 11 (V): CA 67.640 67.640 65.837 1.803 RESID 11 (V): CB 30.209 30.209 30.474 -0.265 RESID 11 (V): H 8.128 8.128 7.624 0.504 RESID 12 (N): N 115.822 115.822 117.219 -1.397 RESID 12 (N): C 177.375 177.375 176.467 0.908 RESID 12 (N): CA 55.970 55.970 56.233 -0.263 RESID 12 (N): CB 37.563 37.563 38.749 -1.186 RESID 12 (N): H 8.203 8.203 7.826 0.377 RESID 13 (H): N 117.659 117.659 116.611 1.048 RESID 13 (H): C 177.287 177.287 176.246 1.041 RESID 13 (H): CA 58.687 58.687 57.406 1.281 RESID 13 (H): CB 30.021 30.021 30.616 -0.595 RESID 13 (H): H 7.861 7.861 8.041 -0.180 RESID 14 (L): N 115.595 115.595 119.013 -3.418 RESID 14 (L): C 179.092 179.092 177.748 1.344 RESID 14 (L): CA 56.641 56.641 56.029 0.612 RESID 14 (L): CB 41.020 41.020 42.969 -1.949 RESID 14 (L): H 8.376 8.376 8.273 0.103 RESID 15 (R): N 115.006 115.006 118.076 -3.070 RESID 15 (R): C 176.265 176.265 176.574 -0.309 RESID 15 (R): CA 59.884 59.884 58.351 1.533 RESID 15 (R): CB 29.072 29.072 29.948 -0.876 RESID 15 (R): H 8.074 8.074 8.140 -0.066 RESID 16 (S): N 107.778 107.778 112.159 -4.381 RESID 16 (S): C 176.009 176.009 174.559 1.450 RESID 16 (S): CA 57.244 57.244 58.813 -1.569 RESID 16 (S): CB 63.525 63.525 63.646 -0.121 RESID 16 (S): H 7.136 7.136 8.157 -1.021 RESID 17 (R): N 121.532 121.532 120.134 1.398 RESID 17 (R): C 174.482 174.482 175.492 -1.010 RESID 17 (R): CA 56.322 56.322 55.169 1.153 RESID 17 (R): CB 31.830 31.830 31.487 0.343 RESID 17 (R): H 7.913 7.913 7.346 0.567 RESID 18 (L): N 121.305 121.305 120.435 0.870 RESID 18 (L): C 176.283 176.283 175.175 1.108 RESID 18 (L): CA 54.698 54.698 54.885 -0.187 RESID 18 (L): CB 43.055 43.055 43.023 0.032 RESID 18 (L): H 8.812 8.812 7.545 1.267 RESID 19 (A): N 125.293 125.293 121.364 3.929 RESID 19 (A): C 173.780 173.780 175.187 -1.407 RESID 19 (A): CA 50.802 50.802 51.660 -0.858 RESID 19 (A): CB 22.853 22.853 21.996 0.857 RESID 19 (A): H 8.790 8.790 7.702 1.088 RESID 20 (F): N 113.117 113.117 115.255 -2.138 RESID 20 (F): C 172.708 172.708 172.917 -0.209 RESID 20 (F): CA 55.598 55.598 56.593 -0.995 RESID 20 (F): CB 41.725 41.725 41.357 0.368 RESID 20 (F): H 8.925 8.925 8.792 0.133 RESID 21 (E): N 121.532 121.532 120.105 1.427 RESID 21 (E): C 174.830 174.830 175.195 -0.365 RESID 21 (E): CA 54.963 54.963 56.266 -1.303 RESID 21 (E): CB 30.343 30.343 32.512 -2.169 RESID 21 (E): H 7.972 7.972 9.288 -1.316 RESID 22 (Y): N 125.339 125.339 120.383 4.956 RESID 22 (Y): C 174.864 174.864 174.486 0.378 RESID 22 (Y): CA 55.288 55.288 58.413 -3.124 RESID 22 (Y): CB 39.859 39.859 40.101 -0.242 RESID 22 (Y): H 9.016 9.016 8.380 0.636 RESID 23 (N): N 127.024 127.024 126.089 0.935 RESID 23 (N): C 175.410 175.410 175.148 0.262 RESID 23 (N): CA 53.054 53.054 54.082 -1.028 RESID 23 (N): CB 36.261 36.261 37.704 -1.443 RESID 23 (N): H 9.181 9.181 9.163 0.018 RESID 24 (G): N 102.755 102.755 102.479 0.276 RESID 24 (G): C 173.626 173.626 174.803 -1.177 RESID 24 (G): CA 44.935 44.935 45.078 -0.142 RESID 24 (G): H 8.666 8.666 8.169 0.497 RESID 25 (Q): N 118.722 118.722 120.917 -2.195 RESID 25 (Q): C 173.657 173.657 175.032 -1.375 RESID 25 (Q): CA 53.233 53.233 54.504 -1.271 RESID 25 (Q): CB 30.805 30.805 30.459 0.346 RESID 25 (Q): H 7.708 7.708 8.065 -0.357 RESID 26 (L): N 123.526 123.526 120.308 3.218 RESID 26 (L): C 175.842 175.842 176.203 -0.361 RESID 26 (L): CA 53.986 53.986 53.859 0.127 RESID 26 (L): CB 40.807 40.807 44.238 -3.431 RESID 26 (L): H 8.543 8.543 8.297 0.246 RESID 27 (I): N 129.462 129.462 124.046 5.416 RESID 27 (I): C 175.085 175.085 174.227 0.858 RESID 27 (I): CA 58.973 58.973 58.383 0.590 RESID 27 (I): CB 35.552 35.552 38.387 -2.835 RESID 27 (I): H 8.989 8.989 9.099 -0.110 RESID 28 (K): N 125.157 125.157 126.669 -1.512 RESID 28 (K): C 176.725 176.725 175.470 1.255 RESID 28 (K): CA 56.810 56.810 55.633 1.177 RESID 28 (K): CB 31.817 31.817 33.170 -1.353 RESID 28 (K): H 8.311 8.311 8.258 0.053 RESID 29 (I): N 125.565 125.565 115.566 9.999 RESID 29 (I): C 175.685 175.685 173.686 1.999 RESID 29 (I): CA 60.405 60.405 59.576 0.829 RESID 29 (I): CB 37.031 37.031 40.383 -3.352 RESID 29 (I): H 8.209 8.209 7.651 0.558 RESID 30 (L): N 127.831 127.831 120.550 7.281 RESID 30 (L): C 178.794 178.794 176.526 2.268 RESID 30 (L): CA 54.443 54.443 53.219 1.224 RESID 30 (L): CB 40.836 40.836 45.898 -5.062 RESID 30 (L): H 9.027 9.027 8.111 0.916 RESID 31 (S): N 116.864 116.864 114.596 2.268 RESID 31 (S): C 177.464 177.464 175.889 1.575 RESID 31 (S): CA 61.180 61.180 60.825 0.355 RESID 31 (S): CB 62.105 62.105 63.092 -0.987 RESID 31 (S): H 8.887 8.887 8.338 0.549 RESID 32 (K): N 114.825 114.825 119.786 -4.961 RESID 32 (K): C 176.243 176.243 175.726 0.517 RESID 32 (K): CA 57.292 57.292 56.645 0.647 RESID 32 (K): CB 30.266 30.266 30.874 -0.608 RESID 32 (K): H 8.290 8.290 8.405 -0.115 RESID 33 (N): N 117.564 117.564 114.016 3.548 RESID 33 (N): C 172.253 172.253 173.816 -1.563 RESID 33 (N): CA 52.091 52.091 53.208 -1.117 RESID 33 (N): CB 38.339 38.339 41.492 -3.152 RESID 33 (N): H 8.051 8.051 8.125 -0.074 RESID 34 (I): N 118.949 118.949 121.360 -2.411 RESID 34 (I): C 175.343 175.343 174.899 0.444 RESID 34 (I): CA 60.553 60.553 60.301 0.252 RESID 34 (I): CB 38.867 38.867 41.801 -2.934 RESID 34 (I): H 7.670 7.670 7.843 -0.173 RESID 35 (V): N 128.355 128.355 126.099 2.256 RESID 35 (V): C 175.543 175.543 174.445 1.098 RESID 35 (V): CA 60.014 60.014 60.401 -0.387 RESID 35 (V): CB 34.231 34.231 35.431 -1.200 RESID 35 (V): H 9.698 9.698 9.235 0.463 RESID 36 (A): N 129.553 129.553 132.005 -2.452 RESID 36 (A): C 177.015 177.015 176.621 0.394 RESID 36 (A): CA 52.396 52.396 51.407 0.989 RESID 36 (A): CB 17.622 17.622 18.524 -0.902 RESID 36 (A): H 8.917 8.917 8.665 0.252 RESID 37 (V): N 115.006 115.006 118.915 -3.909 RESID 37 (V): C 174.649 174.649 175.262 -0.613 RESID 37 (V): CA 59.321 59.321 59.432 -0.111 RESID 37 (V): CB 32.386 32.386 33.986 -1.600 RESID 37 (V): H 8.214 8.214 7.692 0.522 RESID 38 (G): N 109.387 109.387 108.160 1.227 RESID 38 (G): C 174.152 174.152 175.946 -1.794 RESID 38 (G): CA 45.497 45.497 45.049 0.448 RESID 38 (G): H 8.677 8.677 7.963 0.714 RESID 39 (S): N 116.776 116.776 118.602 -1.826 RESID 39 (S): C 175.129 175.129 176.593 -1.464 RESID 39 (S): CA 60.036 60.036 62.123 -2.087 RESID 39 (S): CB 61.522 61.522 62.990 -1.468 RESID 39 (S): H 9.705 9.705 8.721 0.984 RESID 40 (L): N 113.696 113.696 122.011 -8.315 RESID 40 (L): C 180.558 180.558 177.353 3.205 RESID 40 (L): CA 58.373 58.373 56.986 1.387 RESID 40 (L): CB 41.877 41.877 41.774 0.103 RESID 40 (L): H 7.311 7.311 8.193 -0.882 RESID 41 (R): N 121.162 121.162 116.823 4.339 RESID 41 (R): C 176.964 176.964 177.132 -0.168 RESID 41 (R): CA 58.451 58.451 56.863 1.588 RESID 41 (R): CB 28.205 28.205 30.340 -2.135 RESID 41 (R): H 6.999 6.999 7.579 -0.580 RESID 42 (R): N 111.109 111.109 118.475 -7.366 RESID 42 (R): C 172.564 172.564 175.117 -2.553 RESID 42 (R): CA 56.380 56.380 55.460 0.920 RESID 42 (R): CB 28.349 28.349 30.785 -2.436 RESID 42 (R): H 7.041 7.041 7.593 -0.552 RESID 43 (E): N 111.924 111.924 116.261 -4.337 RESID 43 (E): C 176.202 176.202 174.742 1.460 RESID 43 (E): CA 56.454 56.454 56.949 -0.495 RESID 43 (E): CB 25.301 25.301 27.310 -2.009 RESID 43 (E): H 7.757 7.757 7.929 -0.172 RESID 44 (E): N 117.861 117.861 119.856 -1.995 RESID 44 (E): C 175.197 175.197 176.231 -1.034 RESID 44 (E): CA 56.128 56.128 55.494 0.634 RESID 44 (E): CB 28.559 28.559 31.008 -2.449 RESID 44 (E): H 7.461 7.461 7.702 -0.241 RESID 45 (K): N 115.051 115.051 122.324 -7.273 RESID 45 (K): C 177.733 177.733 176.071 1.662 RESID 45 (K): CA 59.055 59.055 57.423 1.631 RESID 45 (K): CB 32.027 32.027 33.304 -1.278 RESID 45 (K): H 8.123 8.123 8.617 -0.494 RESID 46 (M): N 114.009 114.009 119.103 -5.094 RESID 46 (M): C 174.067 174.067 174.430 -0.363 RESID 46 (M): CA 52.477 52.477 54.706 -2.229 RESID 46 (M): CB 33.974 33.974 34.593 -0.619 RESID 46 (M): H 7.767 7.767 7.906 -0.139 RESID 47 (L): N 120.263 120.263 125.723 -5.460 RESID 47 (L): C 177.669 177.669 176.251 1.418 RESID 47 (L): CA 52.201 52.201 54.375 -2.174 RESID 47 (L): CB 42.908 42.908 42.898 0.010 RESID 47 (L): H 9.481 9.481 8.734 0.747 RESID 48 (N): N 118.632 118.632 116.379 2.253 RESID 48 (N): C 174.715 174.715 174.002 0.713 RESID 48 (N): CA 55.501 55.501 53.648 1.853 RESID 48 (N): CB 38.828 38.828 41.697 -2.869 RESID 48 (N): H 9.388 9.388 9.118 0.270 RESID 49 (D): N 115.867 115.867 115.424 0.443 RESID 49 (D): C 174.111 174.111 174.279 -0.168 RESID 49 (D): CA 51.201 51.201 52.893 -1.692 RESID 49 (D): CB 40.077 40.077 43.180 -3.103 RESID 49 (D): H 7.670 7.670 7.920 -0.250 RESID 50 (V): N 119.185 119.185 119.078 0.107 RESID 50 (V): C 172.333 172.333 174.389 -2.056 RESID 50 (V): CA 61.915 61.915 60.748 1.167 RESID 50 (V): CB 32.965 32.965 33.576 -0.611 RESID 50 (V): H 8.339 8.339 7.943 0.396 RESID 51 (D): N 124.704 124.704 126.141 -1.437 RESID 51 (D): C 173.725 173.725 175.104 -1.379 RESID 51 (D): CA 53.028 53.028 53.433 -0.405 RESID 51 (D): CB 43.829 43.829 43.975 -0.146 RESID 51 (D): H 8.984 8.984 8.234 0.750 RESID 52 (L): N 120.943 120.943 121.547 -0.604 RESID 52 (L): C 173.045 173.045 174.121 -1.076 RESID 52 (L): CA 52.871 52.871 53.847 -0.976 RESID 52 (L): CB 44.253 44.253 46.190 -1.937 RESID 52 (L): H 9.081 9.081 7.965 1.116 RESID 53 (L): N 123.027 123.027 124.718 -1.691 RESID 53 (L): C 173.750 173.750 174.928 -1.178 RESID 53 (L): CA 52.333 52.333 53.451 -1.118 RESID 53 (L): CB 45.008 45.008 45.544 -0.536 RESID 53 (L): H 9.146 9.146 9.131 0.015 RESID 54 (I): N 126.562 126.562 126.925 -0.363 RESID 54 (I): C 175.132 175.132 175.092 0.040 RESID 54 (I): CA 58.598 58.598 59.871 -1.273 RESID 54 (I): CB 38.561 38.561 40.076 -1.515 RESID 54 (I): H 9.440 9.440 9.130 0.310 RESID 55 (I): N 126.879 126.879 126.602 0.277 RESID 55 (I): C 175.655 175.655 175.361 0.294 RESID 55 (I): CA 57.561 57.561 59.829 -2.268 RESID 55 (I): CB 34.306 34.306 39.356 -5.050 RESID 55 (I): H 9.381 9.381 8.514 0.867 RESID 56 (V): N 128.936 128.936 123.266 5.670 RESID 56 (V): C 176.389 176.389 174.743 1.646 RESID 56 (V): CA 58.630 58.630 59.004 -0.374 RESID 56 (V): CB 32.784 32.784 33.973 -1.189 RESID 56 (V): H 9.227 9.227 8.927 0.300 RESID 58 (E): N 112.423 112.423 119.177 -6.754 RESID 58 (E): C 175.946 175.946 176.465 -0.519 RESID 58 (E): CA 54.300 54.300 55.286 -0.987 RESID 58 (E): CB 32.097 32.097 30.931 1.166 RESID 58 (E): H 6.685 6.685 8.002 -1.317 RESID 59 (K): N 125.293 125.293 119.898 5.395 RESID 59 (K): C 179.248 179.248 175.978 3.270 RESID 59 (K): CA 59.774 59.774 57.290 2.484 RESID 59 (K): CB 31.077 31.077 32.488 -1.411 RESID 59 (K): H 9.108 9.108 8.583 0.525 RESID 60 (K): N 117.408 117.408 117.821 -0.413 RESID 60 (K): C 177.198 177.198 178.337 -1.139 RESID 60 (K): CA 58.213 58.213 57.225 0.988 RESID 60 (K): CB 30.583 30.583 33.181 -2.598 RESID 60 (K): H 9.102 9.102 7.650 1.452 RESID 61 (L): N 114.779 114.779 121.521 -6.742 RESID 61 (L): C 178.790 178.790 178.736 0.054 RESID 61 (L): CA 55.024 55.024 57.720 -2.696 RESID 61 (L): CB 40.864 40.864 41.442 -0.578 RESID 61 (L): H 7.455 7.455 8.062 -0.607 RESID 62 (L): N 119.629 119.629 118.118 1.511 RESID 62 (L): C 177.762 177.762 177.773 -0.011 RESID 62 (L): CA 58.198 58.198 57.746 0.452 RESID 62 (L): CB 40.731 40.731 42.001 -1.270 RESID 62 (L): H 7.714 7.714 7.598 0.116 RESID 63 (K): N 112.921 112.921 114.983 -2.062 RESID 63 (K): C 175.386 175.386 177.338 -1.952 RESID 63 (K): CA 57.356 57.356 57.003 0.353 RESID 63 (K): CB 30.963 30.963 32.980 -2.017 RESID 63 (K): H 7.751 7.751 8.162 -0.411 RESID 64 (H): N 112.468 112.468 117.581 -5.113 RESID 64 (H): C 176.081 176.081 176.340 -0.259 RESID 64 (H): CA 55.769 55.769 58.548 -2.779 RESID 64 (H): CB 32.370 32.370 31.318 1.052 RESID 64 (H): H 7.697 7.697 7.776 -0.079 RESID 65 (V): N 117.499 117.499 119.517 -2.018 RESID 65 (V): C 174.301 174.301 176.875 -2.574 RESID 65 (V): CA 66.330 66.330 64.199 2.131 RESID 65 (V): CB 29.360 29.360 31.355 -1.995 RESID 65 (V): H 6.917 6.917 7.233 -0.316 RESID 66 (L): N 113.873 113.873 119.328 -5.455 RESID 66 (L): CA 57.850 57.850 57.742 0.108 RESID 66 (L): CB 36.058 36.058 39.187 -3.129 RESID 66 (L): H 9.102 9.102 7.931 1.171 RESID 68 (N): N 110.792 110.792 115.955 -5.163 RESID 68 (N): C 174.877 174.877 173.306 1.571 RESID 68 (N): CA 50.815 50.815 52.623 -1.808 RESID 68 (N): CB 40.311 40.311 41.695 -1.384 RESID 68 (N): H 7.234 7.234 8.344 -1.110 RESID 69 (I): N 122.348 122.348 125.242 -2.894 RESID 69 (I): CA 59.912 59.912 60.262 -0.350 RESID 69 (I): CB 38.038 38.038 40.069 -2.031 RESID 69 (I): H 7.428 7.428 8.615 -1.187 RESID 70 (R): N 125.701 125.701 125.332 0.369 RESID 70 (R): C 174.596 174.596 173.353 1.243 RESID 70 (R): CA 53.161 53.161 54.695 -1.534 RESID 70 (R): CB 32.453 32.453 30.855 1.598 RESID 70 (R): H 9.083 9.083 8.697 0.386 RESID 71 (I): N 118.496 118.496 118.816 -0.320 RESID 71 (I): C 175.625 175.625 176.411 -0.786 RESID 71 (I): CA 59.776 59.776 60.890 -1.114 RESID 71 (I): CB 37.967 37.967 39.017 -1.050 RESID 71 (I): H 7.864 7.864 7.973 -0.109 RESID 72 (K): N 127.423 127.423 125.624 1.799 RESID 72 (K): C 177.659 177.659 176.699 0.960 RESID 72 (K): CA 57.428 57.428 55.808 1.620 RESID 72 (K): CB 31.374 31.374 32.352 -0.978 RESID 72 (K): H 8.720 8.720 8.855 -0.135 RESID 73 (G): N 112.604 112.604 112.580 0.024 RESID 73 (G): C 173.729 173.729 173.495 0.234 RESID 73 (G): CA 45.831 45.831 45.065 0.766 RESID 73 (G): H 8.930 8.930 8.864 0.066 RESID 74 (L): N 119.538 119.538 119.811 -0.273 RESID 74 (L): C 175.802 175.802 175.136 0.666 RESID 74 (L): CA 53.661 53.661 53.542 0.119 RESID 74 (L): CB 44.053 44.053 44.841 -0.788 RESID 74 (L): H 7.547 7.547 7.544 0.003 RESID 75 (S): N 118.994 118.994 117.155 1.839 RESID 75 (S): C 173.111 173.111 172.778 0.333 RESID 75 (S): CA 57.696 57.696 57.832 -0.136 RESID 75 (S): CB 63.073 63.073 63.476 -0.403 RESID 75 (S): H 9.076 9.076 8.597 0.479 RESID 76 (F): N 117.802 117.802 121.047 -3.245 RESID 76 (F): C 173.564 173.564 174.598 -1.034 RESID 76 (F): CA 55.409 55.409 56.087 -0.678 RESID 76 (F): CB 41.843 41.843 41.650 0.193 RESID 76 (F): H 8.119 8.119 7.896 0.223 RESID 77 (S): N 113.918 113.918 118.258 -4.340 RESID 77 (S): C 173.194 173.194 173.367 -0.173 RESID 77 (S): CA 55.999 55.999 57.569 -1.570 RESID 77 (S): CB 65.218 65.218 65.310 -0.092 RESID 77 (S): H 8.989 8.989 8.409 0.580 RESID 78 (V): N 123.662 123.662 126.930 -3.268 RESID 78 (V): C 176.057 176.057 176.055 0.002 RESID 78 (V): CA 62.091 62.091 62.171 -0.080 RESID 78 (V): CB 32.294 32.294 31.150 1.144 RESID 78 (V): H 8.995 8.995 8.891 0.104 RESID 79 (K): N 129.417 129.417 129.376 0.041 RESID 79 (K): C 176.436 176.436 174.787 1.649 RESID 79 (K): CA 57.652 57.652 54.127 3.525 RESID 79 (K): CB 32.473 32.473 36.315 -3.841 RESID 79 (K): H 9.425 9.425 9.106 0.319 RESID 80 (V): N 108.616 108.616 122.915 -14.299 RESID 80 (V): CA 59.097 59.097 61.216 -2.119 RESID 80 (V): CB 34.082 34.082 33.243 0.839 RESID 80 (V): H 7.380 7.380 8.502 -1.122 RESID 81 (C): N 123.254 123.254 128.278 -5.024 RESID 81 (C): C 172.053 172.053 173.766 -1.713 RESID 81 (C): CA 59.739 59.739 58.031 1.708 RESID 81 (C): CB 27.332 27.332 27.904 -0.572 RESID 81 (C): H 9.759 9.759 8.531 1.228 RESID 82 (G): N 118.450 118.450 111.686 6.764 RESID 82 (G): C 171.814 171.814 173.936 -2.122 RESID 82 (G): CA 44.353 44.353 44.765 -0.412 RESID 82 (G): H 8.537 8.537 7.926 0.611 RESID 83 (E): N 113.964 113.964 120.223 -6.259 RESID 83 (E): C 179.320 179.320 176.412 2.908 RESID 83 (E): CA 57.675 57.675 57.329 0.346 RESID 83 (E): CB 29.907 29.907 29.122 0.785 RESID 83 (E): H 8.473 8.473 8.766 -0.293 RESID 84 (R): N 117.544 117.544 115.382 2.162 RESID 84 (R): C 177.252 177.252 175.846 1.406 RESID 84 (R): CA 54.504 54.504 55.355 -0.850 RESID 84 (R): CB 31.546 31.546 32.062 -0.516 RESID 84 (R): H 9.760 9.760 8.167 1.593 RESID 85 (K): N 124.160 124.160 118.420 5.740 RESID 85 (K): C 173.379 173.379 174.805 -1.426 RESID 85 (K): CA 55.232 55.232 55.584 -0.352 RESID 85 (K): CB 34.212 34.212 37.191 -2.979 RESID 85 (K): H 8.494 8.494 7.680 0.814 RESID 86 (C): N 126.472 126.472 118.815 7.657 RESID 86 (C): C 171.935 171.935 172.880 -0.945 RESID 86 (C): CA 55.878 55.878 57.486 -1.608 RESID 86 (C): CB 30.304 30.304 30.736 -0.432 RESID 86 (C): H 9.221 9.221 8.888 0.333 RESID 87 (V): N 126.426 126.426 123.783 2.643 RESID 87 (V): C 173.760 173.760 174.218 -0.458 RESID 87 (V): CA 61.333 61.333 61.703 -0.369 RESID 87 (V): CB 33.338 33.338 33.287 0.051 RESID 87 (V): H 8.623 8.623 9.068 -0.445 RESID 88 (L): N 125.701 125.701 126.643 -0.942 RESID 88 (L): C 175.424 175.424 175.124 0.300 RESID 88 (L): CA 52.085 52.085 53.432 -1.347 RESID 88 (L): CB 44.544 44.544 46.847 -2.303 RESID 88 (L): H 9.592 9.592 9.103 0.489 RESID 89 (F): N 118.314 118.314 122.537 -4.223 RESID 89 (F): C 177.068 177.068 176.063 1.005 RESID 89 (F): CA 55.875 55.875 56.418 -0.543 RESID 89 (F): CB 38.837 38.837 39.349 -0.512 RESID 89 (F): H 8.979 8.979 8.595 0.384 RESID 90 (I): N 119.039 119.039 119.775 -0.736 RESID 90 (I): C 173.692 173.692 174.957 -1.265 RESID 90 (I): CA 58.672 58.672 60.374 -1.702 RESID 90 (I): CB 40.183 40.183 39.209 0.974 RESID 90 (I): H 9.447 9.447 8.388 1.059 RESID 91 (E): N 122.801 122.801 127.049 -4.248 RESID 91 (E): C 175.565 175.565 174.755 0.810 RESID 91 (E): CA 54.465 54.465 54.869 -0.404 RESID 91 (E): CB 29.662 29.662 33.179 -3.517 RESID 91 (E): H 8.360 8.360 8.677 -0.317 RESID 92 (W): N 126.018 126.018 122.614 3.404 RESID 92 (W): C 175.070 175.070 175.154 -0.084 RESID 92 (W): CA 56.190 56.190 56.435 -0.246 RESID 92 (W): CB 30.582 30.582 31.124 -0.542 RESID 92 (W): H 9.425 9.425 8.404 1.021 RESID 93 (E): N 126.381 126.381 120.900 5.481 RESID 93 (E): C 175.637 175.637 175.654 -0.017 RESID 93 (E): CA 56.769 56.769 57.968 -1.199 RESID 93 (E): CB 25.944 25.944 28.060 -2.116 RESID 93 (E): H 8.914 8.914 9.209 -0.295 RESID 94 (K): N 107.891 107.891 111.682 -3.791 RESID 94 (K): C 175.359 175.359 175.685 -0.326 RESID 94 (K): CA 57.429 57.429 56.981 0.448 RESID 94 (K): CB 28.642 28.642 31.019 -2.377 RESID 94 (K): H 8.634 8.634 8.479 0.155 RESID 95 (K): N 120.490 120.490 118.566 1.924 RESID 95 (K): C 174.369 174.369 173.995 0.374 RESID 95 (K): CA 54.353 54.353 54.260 0.093 RESID 95 (K): CB 34.463 34.463 35.647 -1.184 RESID 95 (K): H 7.924 7.924 7.707 0.217 RESID 96 (T): N 115.278 115.278 112.393 2.885 RESID 96 (T): C 174.317 174.317 173.278 1.039 RESID 96 (T): CA 61.203 61.203 60.191 1.012 RESID 96 (T): CB 69.348 69.348 70.109 -0.761 RESID 96 (T): H 7.967 7.967 7.679 0.288 RESID 97 (Y): N 123.254 123.254 125.050 -1.796 RESID 97 (Y): C 173.320 173.320 174.600 -1.280 RESID 97 (Y): CA 55.884 55.884 56.282 -0.398 RESID 97 (Y): CB 41.136 41.136 41.879 -0.743 RESID 97 (Y): H 9.232 9.232 9.149 0.083 RESID 98 (Q): N 122.574 122.574 119.189 3.385 RESID 98 (Q): C 172.781 172.781 174.280 -1.499 RESID 98 (Q): CA 55.171 55.171 55.031 0.140 RESID 98 (Q): CB 28.399 28.399 30.832 -2.433 RESID 98 (Q): H 9.000 9.000 8.872 0.128 RESID 99 (L): N 130.218 130.218 125.517 4.701 RESID 99 (L): C 172.806 172.806 174.092 -1.286 RESID 99 (L): CA 52.050 52.050 53.490 -1.440 RESID 99 (L): CB 44.752 44.752 45.582 -0.830 RESID 99 (L): H 9.246 9.246 9.093 0.153 RESID 100 (D): N 124.931 124.931 127.104 -2.173 RESID 100 (D): C 172.626 172.626 174.427 -1.801 RESID 100 (D): CA 50.430 50.430 52.922 -2.493 RESID 100 (D): CB 37.328 37.328 43.455 -6.127 RESID 100 (D): H 9.253 9.253 8.493 0.760 RESID 101 (L): N 119.402 119.402 120.459 -1.057 RESID 101 (L): C 173.869 173.869 174.628 -0.759 RESID 101 (L): CA 51.655 51.655 52.582 -0.927 RESID 101 (L): CB 44.166 44.166 43.659 0.507 RESID 101 (L): H 8.726 8.726 8.071 0.655 RESID 102 (F): N 117.952 117.952 119.263 -1.311 RESID 102 (F): C 175.853 175.853 175.437 0.416 RESID 102 (F): CA 53.282 53.282 55.307 -2.025 RESID 102 (F): CB 41.824 41.824 40.715 1.109 RESID 102 (F): H 8.236 8.236 8.630 -0.394 RESID 103 (T): N 106.853 106.853 119.201 -12.348 RESID 103 (T): C 175.154 175.154 173.719 1.435 RESID 103 (T): CA 57.685 57.685 60.934 -3.249 RESID 103 (T): CB 71.037 71.037 68.832 2.205 RESID 103 (T): H 7.917 7.917 8.803 -0.886 RESID 104 (A): N 122.348 122.348 128.631 -6.283 RESID 104 (A): C 175.947 175.947 174.957 0.990 RESID 104 (A): CA 49.807 49.807 50.046 -0.239 RESID 104 (A): CB 22.428 22.428 22.704 -0.276 RESID 104 (A): H 8.930 8.930 9.079 -0.149 RESID 105 (L): N 119.855 119.855 119.756 0.099 RESID 105 (L): C 179.628 179.628 178.815 0.813 RESID 105 (L): CA 53.123 53.123 54.180 -1.057 RESID 105 (L): CB 41.334 41.334 43.365 -2.031 RESID 105 (L): H 8.316 8.316 9.326 -1.010 RESID 106 (A): N 123.662 123.662 124.482 -0.820 RESID 106 (A): C 181.056 181.056 177.480 3.576 RESID 106 (A): CA 56.349 56.349 54.924 1.425 RESID 106 (A): CB 17.315 17.315 18.545 -1.230 RESID 106 (A): H 8.306 8.306 8.234 0.072 RESID 107 (E): N 114.825 114.825 114.307 0.518 RESID 107 (E): C 177.854 177.854 176.831 1.023 RESID 107 (E): CA 58.386 58.386 57.522 0.864 RESID 107 (E): CB 27.844 27.844 29.376 -1.532 RESID 107 (E): H 9.754 9.754 8.589 1.165 RESID 108 (E): N 115.097 115.097 118.280 -3.183 RESID 108 (E): C 178.001 178.001 177.540 0.461 RESID 108 (E): CA 54.926 54.926 56.689 -1.763 RESID 108 (E): CB 30.001 30.001 29.795 0.206 RESID 108 (E): H 7.859 7.859 7.715 0.144 RESID 109 (K): N 118.360 118.360 122.033 -3.673 RESID 109 (K): C 172.691 172.691 176.255 -3.564 RESID 109 (K): CA 62.902 62.902 61.870 1.032 RESID 109 (K): CB 30.541 30.541 30.701 -0.160 RESID 109 (K): H 7.660 7.660 7.587 0.073 RESID 111 (Y): N 114.054 114.054 118.509 -4.455 RESID 111 (Y): C 179.764 179.764 178.241 1.523 RESID 111 (Y): CA 58.998 58.998 59.384 -0.386 RESID 111 (Y): CB 35.956 35.956 36.829 -0.873 RESID 111 (Y): H 6.583 6.583 7.229 -0.646 RESID 112 (A): N 124.749 124.749 122.243 2.506 RESID 112 (A): C 179.430 179.430 179.539 -0.109 RESID 112 (A): CA 54.969 54.969 54.992 -0.023 RESID 112 (A): CB 18.812 18.812 18.761 0.051 RESID 112 (A): H 8.753 8.753 8.319 0.434 RESID 113 (I): N 119.130 119.130 119.775 -0.645 RESID 113 (I): C 178.646 178.646 178.524 0.122 RESID 113 (I): CA 66.401 66.401 64.892 1.509 RESID 113 (I): CB 37.237 37.237 36.735 0.502 RESID 113 (I): H 8.946 8.946 8.779 0.167 RESID 114 (F): N 121.758 121.758 120.917 0.841 RESID 114 (F): C 177.954 177.954 176.940 1.014 RESID 114 (F): CA 59.777 59.777 62.233 -2.457 RESID 114 (F): CB 39.064 39.064 38.629 0.435 RESID 114 (F): H 7.940 7.940 8.202 -0.262 RESID 115 (H): N 116.547 116.547 119.109 -2.562 RESID 115 (H): C 176.161 176.161 176.628 -0.467 RESID 115 (H): CA 59.119 59.119 59.637 -0.518 RESID 115 (H): CB 31.067 31.067 29.650 1.417 RESID 115 (H): H 7.767 7.767 8.016 -0.249 RESID 116 (F): N 109.387 109.387 114.435 -5.048 RESID 116 (F): C 177.282 177.282 176.923 0.359 RESID 116 (F): CA 61.434 61.434 59.984 1.450 RESID 116 (F): CB 37.255 37.255 39.351 -2.096 RESID 116 (F): H 8.989 8.989 8.292 0.697 RESID 117 (T): N 116.864 116.864 114.679 2.185 RESID 117 (T): C 172.889 172.889 175.619 -2.730 RESID 117 (T): CA 66.997 66.997 65.551 1.446 RESID 117 (T): CB 67.948 67.948 69.339 -1.391 RESID 117 (T): H 7.988 7.988 7.854 0.134 RESID 118 (G): N 103.320 103.320 108.682 -5.362 RESID 118 (G): C 176.912 176.912 171.659 5.253 RESID 118 (G): CA 44.182 44.182 43.114 1.068 RESID 118 (G): H 6.550 6.550 7.501 -0.951 RESID 120 (V): N 120.671 120.671 126.309 -5.638 RESID 120 (V): C 176.283 176.283 177.103 -0.820 RESID 120 (V): CA 66.940 66.940 66.032 0.908 RESID 120 (V): CB 29.852 29.852 31.631 -1.779 RESID 120 (V): H 8.408 8.408 8.536 -0.128 RESID 121 (S): N 111.789 111.789 114.451 -2.662 RESID 121 (S): C 175.658 175.658 176.756 -1.098 RESID 121 (S): CA 60.814 60.814 61.833 -1.019 RESID 121 (S): CB 60.253 60.253 62.259 -2.006 RESID 121 (S): H 8.290 8.290 8.358 -0.068 RESID 122 (Y): N 123.254 123.254 122.914 0.340 RESID 122 (Y): C 174.611 174.611 177.411 -2.800 RESID 122 (Y): CA 58.546 58.546 60.735 -2.189 RESID 122 (Y): CB 38.139 38.139 38.411 -0.272 RESID 122 (Y): H 6.303 6.303 7.581 -1.278 RESID 123 (L): N 114.825 114.825 119.833 -5.008 RESID 123 (L): C 178.891 178.891 179.140 -0.249 RESID 123 (L): CA 56.779 56.779 58.020 -1.241 RESID 123 (L): CB 40.638 40.638 40.995 -0.357 RESID 123 (L): H 6.965 6.965 7.482 -0.517 RESID 124 (I): N 114.915 114.915 118.846 -3.931 RESID 124 (I): C 177.187 177.187 178.199 -1.012 RESID 124 (I): CA 64.431 64.431 64.155 0.276 RESID 124 (I): CB 36.555 36.555 35.982 0.573 RESID 124 (I): H 7.531 7.531 7.863 -0.332 RESID 125 (R): N 115.278 115.278 117.390 -2.112 RESID 125 (R): C 178.473 178.473 178.137 0.336 RESID 125 (R): CA 58.459 58.459 58.218 0.241 RESID 125 (R): CB 27.079 27.079 29.288 -2.209 RESID 125 (R): H 6.809 6.809 7.619 -0.810 RESID 126 (I): N 124.160 124.160 118.211 5.949 RESID 126 (I): C 178.172 178.172 177.032 1.140 RESID 126 (I): CA 60.927 60.927 61.200 -0.273 RESID 126 (I): CB 34.466 34.466 38.416 -3.950 RESID 126 (I): H 7.408 7.408 7.398 0.010 RESID 127 (R): N 117.136 117.136 120.945 -3.809 RESID 127 (R): C 179.227 179.227 178.451 0.776 RESID 127 (R): CA 60.216 60.216 60.053 0.163 RESID 127 (R): CB 27.789 27.789 29.632 -1.843 RESID 127 (R): H 8.230 8.230 8.216 0.014 RESID 128 (A): N 121.305 121.305 121.270 0.035 RESID 128 (A): C 179.933 179.933 178.753 1.180 RESID 128 (A): CA 54.706 54.706 55.145 -0.438 RESID 128 (A): CB 18.338 18.338 18.237 0.101 RESID 128 (A): H 8.666 8.666 8.030 0.636 RESID 129 (A): N 120.943 120.943 120.547 0.396 RESID 129 (A): C 181.336 181.336 180.358 0.978 RESID 129 (A): CA 54.708 54.708 54.711 -0.003 RESID 129 (A): CB 16.860 16.860 18.174 -1.314 RESID 129 (A): H 7.837 7.837 7.768 0.069 RESID 130 (L): N 117.726 117.726 118.221 -0.495 RESID 130 (L): C 179.432 179.432 179.457 -0.025 RESID 130 (L): CA 57.176 57.176 57.668 -0.492 RESID 130 (L): CB 40.566 40.566 42.094 -1.528 RESID 130 (L): H 8.114 8.114 8.091 0.023 RESID 131 (K): N 124.115 124.115 118.748 5.367 RESID 131 (K): C 181.452 181.452 178.509 2.943 RESID 131 (K): CA 58.886 58.886 57.776 1.110 RESID 131 (K): CB 32.198 32.198 31.443 0.755 RESID 131 (K): H 8.849 8.849 8.227 0.622 RESID 132 (K): N 119.447 119.447 118.219 1.228 RESID 132 (K): C 177.607 177.607 177.489 0.118 RESID 132 (K): CA 57.952 57.952 56.972 0.980 RESID 132 (K): CB 31.425 31.425 32.122 -0.697 RESID 132 (K): H 7.778 7.778 7.720 0.058 RESID 133 (K): N 116.638 116.638 117.896 -1.258 RESID 133 (K): C 174.681 174.681 175.444 -0.763 RESID 133 (K): CA 55.078 55.078 55.305 -0.227 RESID 133 (K): CB 31.640 31.640 32.847 -1.207 RESID 133 (K): H 7.617 7.617 7.911 -0.294 RESID 134 (N): N 110.792 110.792 114.930 -4.138 RESID 134 (N): C 174.034 174.034 173.368 0.666 RESID 134 (N): CA 54.615 54.615 53.838 0.777 RESID 134 (N): CB 36.052 36.052 37.030 -0.978 RESID 134 (N): H 8.123 8.123 8.293 -0.170 RESID 135 (Y): N 115.867 115.867 117.222 -1.355 RESID 135 (Y): C 175.122 175.122 174.798 0.324 RESID 135 (Y): CA 56.752 56.752 57.182 -0.430 RESID 135 (Y): CB 41.916 41.916 42.623 -0.707 RESID 135 (Y): H 8.133 8.133 7.536 0.597 RESID 136 (K): N 119.870 119.870 125.633 -5.763 RESID 136 (K): C 174.324 174.324 174.541 -0.217 RESID 136 (K): CA 55.181 55.181 54.640 0.541 RESID 136 (K): CB 34.073 34.073 35.455 -1.382 RESID 136 (K): H 9.234 9.234 8.826 0.408 RESID 137 (L): N 129.708 129.708 128.696 1.012 RESID 137 (L): C 173.798 173.798 174.665 -0.867 RESID 137 (L): CA 52.834 52.834 54.467 -1.633 RESID 137 (L): CB 44.983 44.983 43.315 1.668 RESID 137 (L): H 8.959 8.959 8.733 0.226 RESID 140 (Y): N 120.580 120.580 111.519 9.061 RESID 140 (Y): C 174.705 174.705 175.609 -0.904 RESID 140 (Y): CA 56.452 56.452 57.178 -0.726 RESID 140 (Y): CB 38.301 38.301 39.939 -1.638 RESID 140 (Y): H 8.962 8.962 7.417 1.545 RESID 141 (G): N 104.986 104.986 107.023 -2.037 RESID 141 (G): C 181.854 181.854 172.050 9.804 RESID 141 (G): CA 44.122 44.122 44.840 -0.718 RESID 141 (G): H 7.555 7.555 7.649 -0.094 RESID 142 (L): N 118.269 118.269 121.460 -3.191 RESID 142 (L): C 174.067 174.067 175.511 -1.444 RESID 142 (L): CA 52.502 52.502 53.080 -0.578 RESID 142 (L): CB 44.542 44.542 43.391 1.151 RESID 142 (L): H 7.794 7.794 8.234 -0.440 RESID 143 (F): N 122.076 122.076 125.458 -3.382 RESID 143 (F): C 175.199 175.199 175.162 0.037 RESID 143 (F): CA 56.032 56.032 57.203 -1.171 RESID 143 (F): CB 42.070 42.070 39.694 2.376 RESID 143 (F): H 9.522 9.522 9.517 0.005 RESID 144 (K): N 121.305 121.305 125.292 -3.987 RESID 144 (K): C 176.917 176.917 176.733 0.184 RESID 144 (K): CA 55.356 55.356 54.514 0.842 RESID 144 (K): CB 33.679 33.679 32.916 0.763 RESID 144 (K): H 9.076 9.076 8.999 0.077 RESID 145 (N): N 126.834 126.834 125.544 1.290 RESID 145 (N): C 175.070 175.070 174.782 0.288 RESID 145 (N): CA 54.764 54.764 54.245 0.519 RESID 145 (N): CB 36.430 36.430 37.160 -0.730 RESID 145 (N): H 9.618 9.618 9.252 0.366 RESID 146 (Q): N 110.112 110.112 110.281 -0.169 RESID 146 (Q): C 175.198 175.198 174.959 0.239 RESID 146 (Q): CA 56.896 56.896 57.833 -0.937 RESID 146 (Q): CB 26.368 26.368 28.158 -1.790 RESID 146 (Q): H 9.140 9.140 8.572 0.568 RESID 147 (T): N 116.003 116.003 117.271 -1.268 RESID 147 (T): C 173.224 173.224 173.552 -0.328 RESID 147 (T): CA 61.450 61.450 62.486 -1.036 RESID 147 (T): CB 70.285 70.285 69.365 0.920 RESID 147 (T): H 8.069 8.069 7.572 0.497 RESID 148 (L): N 129.281 129.281 130.764 -1.483 RESID 148 (L): C 176.703 176.703 175.640 1.063 RESID 148 (L): CA 55.466 55.466 55.204 0.262 RESID 148 (L): CB 41.725 41.725 42.900 -1.175 RESID 148 (L): H 8.831 8.831 8.818 0.013 RESID 149 (V): N 130.189 130.189 127.214 2.975 RESID 149 (V): C 175.012 175.012 174.020 0.992 RESID 149 (V): CA 59.269 59.269 58.568 0.701 RESID 149 (V): CB 31.456 31.456 34.760 -3.304 RESID 149 (V): H 9.243 9.243 8.936 0.307 RESID 151 (L): N 123.481 123.481 115.211 8.270 RESID 151 (L): C 177.679 177.679 176.926 0.753 RESID 151 (L): CA 53.997 53.997 53.010 0.987 RESID 151 (L): CB 43.619 43.619 42.654 0.966 RESID 151 (L): H 8.080 8.080 8.117 -0.037 RESID 152 (K): N 126.381 126.381 120.501 5.880 RESID 152 (K): C 175.115 175.115 175.282 -0.167 RESID 152 (K): CA 54.596 54.596 56.425 -1.829 RESID 152 (K): CB 29.065 29.065 32.128 -3.063 RESID 152 (K): H 9.112 9.112 8.494 0.618 RESID 153 (I): N 113.737 113.737 116.456 -2.719 RESID 153 (I): C 175.748 175.748 173.557 2.191 RESID 153 (I): CA 58.389 58.389 59.518 -1.129 RESID 153 (I): CB 41.803 41.803 40.992 0.811 RESID 153 (I): H 7.304 7.304 7.574 -0.270 RESID 154 (T): N 110.656 110.656 113.967 -3.311 RESID 154 (T): C 174.864 174.864 173.289 1.575 RESID 154 (T): CA 62.141 62.141 62.105 0.036 RESID 154 (T): CB 70.413 70.413 70.003 0.410 RESID 154 (T): H 9.382 9.382 8.357 1.025 RESID 155 (T): N 110.746 110.746 116.618 -5.872 RESID 155 (T): C 174.718 174.718 174.737 -0.019 RESID 155 (T): CA 58.785 58.785 61.106 -2.321 RESID 155 (T): CB 72.277 72.277 71.165 1.112 RESID 155 (T): H 7.746 7.746 7.649 0.097 RESID 156 (E): N 122.302 122.302 124.314 -2.012 RESID 156 (E): C 177.289 177.289 178.105 -0.816 RESID 156 (E): CA 58.824 58.824 60.805 -1.981 RESID 156 (E): CB 28.381 28.381 29.306 -0.925 RESID 156 (E): H 9.490 9.490 9.052 0.438 RESID 157 (K): N 118.905 118.905 116.854 2.051 RESID 157 (K): C 178.241 178.241 179.187 -0.946 RESID 157 (K): CA 59.765 59.765 58.544 1.221 RESID 157 (K): CB 31.278 31.278 31.881 -0.603 RESID 157 (K): H 8.329 8.329 8.414 -0.085 RESID 158 (E): N 116.230 116.230 120.815 -4.585 RESID 158 (E): C 178.988 178.988 178.563 0.425 RESID 158 (E): CA 58.256 58.256 58.521 -0.265 RESID 158 (E): CB 29.058 29.058 29.083 -0.025 RESID 158 (E): H 7.611 7.611 7.370 0.241 RESID 159 (L): N 118.978 118.978 121.550 -2.572 RESID 159 (L): C 176.347 176.347 178.525 -2.178 RESID 159 (L): CA 53.239 53.239 58.447 -5.208 RESID 159 (L): CB 39.543 39.543 41.901 -2.358 RESID 159 (L): H 7.704 7.704 8.362 -0.658 RESID 160 (I): N 117.227 117.227 114.681 2.546 RESID 160 (I): C 177.219 177.219 177.428 -0.209 RESID 160 (I): CA 65.615 65.615 65.091 0.524 RESID 160 (I): CB 37.557 37.557 37.165 0.392 RESID 160 (I): H 7.886 7.886 7.485 0.401 RESID 161 (K): N 115.912 115.912 119.949 -4.037 RESID 161 (K): C 180.990 180.990 179.028 1.962 RESID 161 (K): CA 58.631 58.631 59.454 -0.823 RESID 161 (K): CB 30.748 30.748 32.253 -1.505 RESID 161 (K): H 7.536 7.536 7.475 0.061 RESID 162 (E): N 120.852 120.852 119.820 1.032 RESID 162 (E): C 178.793 178.793 178.021 0.772 RESID 162 (E): CA 57.982 57.982 58.516 -0.534 RESID 162 (E): CB 27.792 27.792 29.419 -1.627 RESID 162 (E): H 8.392 8.392 7.983 0.409 RESID 163 (L): N 115.912 115.912 116.773 -0.861 RESID 163 (L): C 176.370 176.370 177.065 -0.695 RESID 163 (L): CA 55.094 55.094 55.462 -0.368 RESID 163 (L): CB 41.174 41.174 42.921 -1.747 RESID 163 (L): H 8.031 8.031 7.703 0.328 RESID 164 (G): N 103.160 103.160 105.235 -2.075 RESID 164 (G): C 174.240 174.240 173.938 0.302 RESID 164 (G): CA 44.302 44.302 44.752 -0.450 RESID 164 (G): H 7.625 7.625 7.820 -0.195 RESID 165 (F): N 117.952 117.952 117.904 0.048 RESID 165 (F): C 174.556 174.556 174.341 0.215 RESID 165 (F): CA 55.465 55.465 56.362 -0.897 RESID 165 (F): CB 40.762 40.762 41.136 -0.374 RESID 165 (F): H 7.283 7.283 8.063 -0.780 RESID 166 (T): N 118.178 118.178 114.168 4.010 RESID 166 (T): C 175.306 175.306 174.105 1.201 RESID 166 (T): CA 63.466 63.466 60.305 3.161 RESID 166 (T): CB 68.721 68.721 71.014 -2.293 RESID 166 (T): H 9.678 9.678 8.590 1.088 RESID 167 (Y): N 128.239 128.239 123.194 5.045 RESID 167 (Y): C 173.297 173.297 175.334 -2.037 RESID 167 (Y): CA 60.412 60.412 59.355 1.057 RESID 167 (Y): CB 36.722 36.722 39.182 -2.460 RESID 167 (Y): H 9.264 9.264 8.694 0.570 RESID 168 (R): N 126.789 126.789 126.270 0.519 RESID 168 (R): C 175.297 175.297 174.891 0.406 RESID 168 (R): CA 52.765 52.765 54.303 -1.538 RESID 168 (R): CB 31.326 31.326 32.916 -1.589 RESID 168 (R): H 7.030 7.030 8.597 -1.567 RESID 169 (I): N 119.221 119.221 118.198 1.023 RESID 169 (I): C 174.522 174.522 175.238 -0.716 RESID 169 (I): CA 60.279 60.279 57.190 3.090 RESID 169 (I): CB 34.647 34.647 39.683 -5.036 RESID 169 (I): H 8.349 8.349 8.293 0.056 RESID 171 (K): N 111.335 111.335 116.504 -5.169 RESID 171 (K): C 176.638 176.638 177.889 -1.251 RESID 171 (K): CA 57.538 57.538 58.760 -1.222 RESID 171 (K): CB 31.967 31.967 31.719 0.248 RESID 171 (K): H 8.198 8.198 8.443 -0.245 RESID 172 (K): N 116.411 116.411 116.564 -0.153 RESID 172 (K): C 175.331 175.331 175.585 -0.254 RESID 172 (K): CA 54.001 54.001 55.540 -1.539 RESID 172 (K): CB 31.818 31.818 33.599 -1.781 RESID 172 (K): H 7.843 7.843 7.476 0.367 RESID 173 (R): N 120.490 120.490 117.276 3.214 RESID 173 (R): C 172.830 172.830 175.022 -2.192 RESID 173 (R): CA 57.175 57.175 56.336 0.839 RESID 173 (R): CB 28.829 28.829 28.537 0.292 RESID 173 (R): H 6.917 6.917 7.522 -0.605 N HA C CA CB H RESID 3 (T): 1.081 ----- 0.077 -0.024 0.356 0.506 RESID 4 (L): -1.612 ----- -0.078 0.262 -2.346 -0.173 RESID 5 (I): -0.249 ----- 0.647 -1.038 -0.224 -0.018 RESID 6 (Q): -0.586 ----- 0.413 -0.768 0.130 -0.225 RESID 7 (G): 0.082 ----- -1.758 -0.214 ----- 0.639 RESID 8 (K): -1.519 ----- 1.206 1.790 -1.034 1.271 RESID 9 (K): -1.505 ----- ----- -0.380 -1.090 0.107 RESID 10 (I): 3.690 ----- 0.243 -0.224 -1.154 -0.280 RESID 11 (V): -0.609 ----- -1.627 1.803 -0.265 0.504 RESID 12 (N): -1.397 ----- 0.908 -0.263 -1.186 0.377 RESID 13 (H): 1.048 ----- 1.041 1.281 -0.595 -0.180 RESID 14 (L): -3.418 ----- 1.344 0.612 -1.949 0.103 RESID 15 (R): -3.070 ----- -0.309 1.533 -0.876 -0.066 RESID 16 (S): -4.381 ----- 1.450 -1.569 -0.121 -1.021 RESID 17 (R): 1.398 ----- -1.010 1.153 0.343 0.567 RESID 18 (L): 0.870 ----- 1.108 -0.187 0.032 1.267 RESID 19 (A): 3.929 ----- -1.407 -0.858 0.857 1.088 RESID 20 (F): -2.138 ----- -0.209 -0.995 0.368 0.133 RESID 21 (E): 1.427 ----- -0.365 -1.303 -2.169 -1.316 RESID 22 (Y): 4.956 ----- 0.378 -3.124 -0.242 0.636 RESID 23 (N): 0.935 ----- 0.262 -1.028 -1.443 0.018 RESID 24 (G): 0.276 ----- -1.177 -0.142 ----- 0.497 RESID 25 (Q): -2.195 ----- -1.375 -1.271 0.346 -0.357 RESID 26 (L): 3.218 ----- -0.361 0.127 -3.431 0.246 RESID 27 (I): 5.416 ----- 0.858 0.590 -2.835 -0.110 RESID 28 (K): -1.512 ----- 1.255 1.177 -1.353 0.053 RESID 29 (I): 9.999 ----- 1.999 0.829 -3.352 0.558 RESID 30 (L): 7.281 ----- 2.268 1.224 -5.062 0.916 RESID 31 (S): 2.268 ----- 1.575 0.355 -0.987 0.549 RESID 32 (K): -4.961 ----- 0.517 0.647 -0.608 -0.115 RESID 33 (N): 3.548 ----- -1.563 -1.117 -3.152 -0.074 RESID 34 (I): -2.411 ----- 0.444 0.252 -2.934 -0.173 RESID 35 (V): 2.256 ----- 1.098 -0.387 -1.200 0.463 RESID 36 (A): -2.452 ----- 0.394 0.989 -0.902 0.252 RESID 37 (V): -3.909 ----- -0.613 -0.111 -1.600 0.522 RESID 38 (G): 1.227 ----- -1.794 0.448 ----- 0.714 RESID 39 (S): -1.826 ----- -1.464 -2.087 -1.468 0.984 RESID 40 (L): -8.315 ----- 3.205 1.387 0.103 -0.882 RESID 41 (R): 4.339 ----- -0.168 1.588 -2.135 -0.580 RESID 42 (R): -7.366 ----- -2.553 0.920 -2.436 -0.552 RESID 43 (E): -4.337 ----- 1.460 -0.495 -2.009 -0.172 RESID 44 (E): -1.995 ----- -1.034 0.634 -2.449 -0.241 RESID 45 (K): -7.273 ----- 1.662 1.631 -1.278 -0.494 RESID 46 (M): -5.094 ----- -0.363 -2.229 -0.619 -0.139 RESID 47 (L): -5.460 ----- 1.418 -2.174 0.010 0.747 RESID 48 (N): 2.253 ----- 0.713 1.853 -2.869 0.270 RESID 49 (D): 0.443 ----- -0.168 -1.692 -3.103 -0.250 RESID 50 (V): 0.107 ----- -2.056 1.167 -0.611 0.396 RESID 51 (D): -1.437 ----- -1.379 -0.405 -0.146 0.750 RESID 52 (L): -0.604 ----- -1.076 -0.976 -1.937 1.116 RESID 53 (L): -1.691 ----- -1.178 -1.118 -0.536 0.015 RESID 54 (I): -0.363 ----- 0.040 -1.273 -1.515 0.310 RESID 55 (I): 0.277 ----- 0.294 -2.268 -5.050 0.867 RESID 56 (V): 5.670 ----- 1.646 -0.374 -1.189 0.300 RESID 58 (E): -6.754 ----- -0.519 -0.987 1.166 -1.317 RESID 59 (K): 5.395 ----- 3.270 2.484 -1.411 0.525 RESID 60 (K): -0.413 ----- -1.139 0.988 -2.598 1.452 RESID 61 (L): -6.742 ----- 0.054 -2.696 -0.578 -0.607 RESID 62 (L): 1.511 ----- -0.011 0.452 -1.270 0.116 RESID 63 (K): -2.062 ----- -1.952 0.353 -2.017 -0.411 RESID 64 (H): -5.113 ----- -0.259 -2.779 1.052 -0.079 RESID 65 (V): -2.018 ----- -2.574 2.131 -1.995 -0.316 RESID 66 (L): -5.455 ----- ----- 0.108 -3.129 1.171 RESID 68 (N): -5.163 ----- 1.571 -1.808 -1.384 -1.110 RESID 69 (I): -2.894 ----- ----- -0.350 -2.031 -1.187 RESID 70 (R): 0.369 ----- 1.243 -1.534 1.598 0.386 RESID 71 (I): -0.320 ----- -0.786 -1.114 -1.050 -0.109 RESID 72 (K): 1.799 ----- 0.960 1.620 -0.978 -0.135 RESID 73 (G): 0.024 ----- 0.234 0.766 ----- 0.066 RESID 74 (L): -0.273 ----- 0.666 0.119 -0.788 0.003 RESID 75 (S): 1.839 ----- 0.333 -0.136 -0.403 0.479 RESID 76 (F): -3.245 ----- -1.034 -0.678 0.193 0.223 RESID 77 (S): -4.340 ----- -0.173 -1.570 -0.092 0.580 RESID 78 (V): -3.268 ----- 0.002 -0.080 1.144 0.104 RESID 79 (K): 0.041 ----- 1.649 3.525 -3.841 0.319 RESID 80 (V): -14.299 ----- ----- -2.119 0.839 -1.122 RESID 81 (C): -5.024 ----- -1.713 1.708 -0.572 1.228 RESID 82 (G): 6.764 ----- -2.122 -0.412 ----- 0.611 RESID 83 (E): -6.259 ----- 2.908 0.346 0.785 -0.293 RESID 84 (R): 2.162 ----- 1.406 -0.850 -0.516 1.593 RESID 85 (K): 5.740 ----- -1.426 -0.352 -2.979 0.814 RESID 86 (C): 7.657 ----- -0.945 -1.608 -0.432 0.333 RESID 87 (V): 2.643 ----- -0.458 -0.369 0.051 -0.445 RESID 88 (L): -0.942 ----- 0.300 -1.347 -2.303 0.489 RESID 89 (F): -4.223 ----- 1.005 -0.543 -0.512 0.384 RESID 90 (I): -0.736 ----- -1.265 -1.702 0.974 1.059 RESID 91 (E): -4.248 ----- 0.810 -0.404 -3.517 -0.317 RESID 92 (W): 3.404 ----- -0.084 -0.246 -0.542 1.021 RESID 93 (E): 5.481 ----- -0.017 -1.199 -2.116 -0.295 RESID 94 (K): -3.791 ----- -0.326 0.448 -2.377 0.155 RESID 95 (K): 1.924 ----- 0.374 0.093 -1.184 0.217 RESID 96 (T): 2.885 ----- 1.039 1.012 -0.761 0.288 RESID 97 (Y): -1.796 ----- -1.280 -0.398 -0.743 0.083 RESID 98 (Q): 3.385 ----- -1.499 0.140 -2.433 0.128 RESID 99 (L): 4.701 ----- -1.286 -1.440 -0.830 0.153 RESID 100 (D): -2.173 ----- -1.801 -2.493 -6.127 0.760 RESID 101 (L): -1.057 ----- -0.759 -0.927 0.507 0.655 RESID 102 (F): -1.311 ----- 0.416 -2.025 1.109 -0.394 RESID 103 (T): -12.348 ----- 1.435 -3.249 2.205 -0.886 RESID 104 (A): -6.283 ----- 0.990 -0.239 -0.276 -0.149 RESID 105 (L): 0.099 ----- 0.813 -1.057 -2.031 -1.010 RESID 106 (A): -0.820 ----- 3.576 1.425 -1.230 0.072 RESID 107 (E): 0.518 ----- 1.023 0.864 -1.532 1.165 RESID 108 (E): -3.183 ----- 0.461 -1.763 0.206 0.144 RESID 109 (K): -3.673 ----- -3.564 1.032 -0.160 0.073 RESID 111 (Y): -4.455 ----- 1.523 -0.386 -0.873 -0.646 RESID 112 (A): 2.506 ----- -0.109 -0.023 0.051 0.434 RESID 113 (I): -0.645 ----- 0.122 1.509 0.502 0.167 RESID 114 (F): 0.841 ----- 1.014 -2.457 0.435 -0.262 RESID 115 (H): -2.562 ----- -0.467 -0.518 1.417 -0.249 RESID 116 (F): -5.048 ----- 0.359 1.450 -2.096 0.697 RESID 117 (T): 2.185 ----- -2.730 1.446 -1.391 0.134 RESID 118 (G): -5.362 ----- 5.253 1.068 ----- -0.951 RESID 120 (V): -5.638 ----- -0.820 0.908 -1.779 -0.128 RESID 121 (S): -2.662 ----- -1.098 -1.019 -2.006 -0.068 RESID 122 (Y): 0.340 ----- -2.800 -2.189 -0.272 -1.278 RESID 123 (L): -5.008 ----- -0.249 -1.241 -0.357 -0.517 RESID 124 (I): -3.931 ----- -1.012 0.276 0.573 -0.332 RESID 125 (R): -2.112 ----- 0.336 0.241 -2.209 -0.810 RESID 126 (I): 5.949 ----- 1.140 -0.273 -3.950 0.010 RESID 127 (R): -3.809 ----- 0.776 0.163 -1.843 0.014 RESID 128 (A): 0.035 ----- 1.180 -0.438 0.101 0.636 RESID 129 (A): 0.396 ----- 0.978 -0.003 -1.314 0.069 RESID 130 (L): -0.495 ----- -0.025 -0.492 -1.528 0.023 RESID 131 (K): 5.367 ----- 2.943 1.110 0.755 0.622 RESID 132 (K): 1.228 ----- 0.118 0.980 -0.697 0.058 RESID 133 (K): -1.258 ----- -0.763 -0.227 -1.207 -0.294 RESID 134 (N): -4.138 ----- 0.666 0.777 -0.978 -0.170 RESID 135 (Y): -1.355 ----- 0.324 -0.430 -0.707 0.597 RESID 136 (K): -5.763 ----- -0.217 0.541 -1.382 0.408 RESID 137 (L): 1.012 ----- -0.867 -1.633 1.668 0.226 RESID 140 (Y): 9.061 ----- -0.904 -0.726 -1.638 1.545 RESID 141 (G): -2.037 ----- 9.804 -0.718 ----- -0.094 RESID 142 (L): -3.191 ----- -1.444 -0.578 1.151 -0.440 RESID 143 (F): -3.382 ----- 0.037 -1.171 2.376 0.005 RESID 144 (K): -3.987 ----- 0.184 0.842 0.763 0.077 RESID 145 (N): 1.290 ----- 0.288 0.519 -0.730 0.366 RESID 146 (Q): -0.169 ----- 0.239 -0.937 -1.790 0.568 RESID 147 (T): -1.268 ----- -0.328 -1.036 0.920 0.497 RESID 148 (L): -1.483 ----- 1.063 0.262 -1.175 0.013 RESID 149 (V): 2.975 ----- 0.992 0.701 -3.304 0.307 RESID 151 (L): 8.270 ----- 0.753 0.987 0.966 -0.037 RESID 152 (K): 5.880 ----- -0.167 -1.829 -3.063 0.618 RESID 153 (I): -2.719 ----- 2.191 -1.129 0.811 -0.270 RESID 154 (T): -3.311 ----- 1.575 0.036 0.410 1.025 RESID 155 (T): -5.872 ----- -0.019 -2.321 1.112 0.097 RESID 156 (E): -2.012 ----- -0.816 -1.981 -0.925 0.438 RESID 157 (K): 2.051 ----- -0.946 1.221 -0.603 -0.085 RESID 158 (E): -4.585 ----- 0.425 -0.265 -0.025 0.241 RESID 159 (L): -2.572 ----- -2.178 -5.208 -2.358 -0.658 RESID 160 (I): 2.546 ----- -0.209 0.524 0.392 0.401 RESID 161 (K): -4.037 ----- 1.962 -0.823 -1.505 0.061 RESID 162 (E): 1.032 ----- 0.772 -0.534 -1.627 0.409 RESID 163 (L): -0.861 ----- -0.695 -0.368 -1.747 0.328 RESID 164 (G): -2.075 ----- 0.302 -0.450 ----- -0.195 RESID 165 (F): 0.048 ----- 0.215 -0.897 -0.374 -0.780 RESID 166 (T): 4.010 ----- 1.201 3.161 -2.293 1.088 RESID 167 (Y): 5.045 ----- -2.037 1.057 -2.460 0.570 RESID 168 (R): 0.519 ----- 0.406 -1.538 -1.589 -1.567 RESID 169 (I): 1.023 ----- -0.716 3.090 -5.036 0.056 RESID 171 (K): -5.169 ----- -1.251 -1.222 0.248 -0.245 RESID 172 (K): -0.153 ----- -0.254 -1.539 -1.781 0.367 RESID 173 (R): 3.214 ----- -2.192 0.839 0.292 -0.605 DATA CS_STAT_INFO N RMS: 3.933 ppm Count: 164 Average Difference: 0.667 +/- 3.888 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: 1.540 ppm Count: 160 Average Difference: -0.115 +/- 1.540 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 164 Average Difference: 0.226 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 156 Average Difference: 1.021 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 164 Average Difference: -0.126 +/- 0.600 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 115.832 4.105 RESID 2 (L): C 175.307 175.307 174.879 0.428 RESID 2 (L): CA 54.292 54.292 53.936 0.356 RESID 2 (L): CB 42.684 42.684 45.104 -2.420 RESID 2 (L): H 9.251 9.251 7.999 1.252 RESID 3 (T): N 111.335 111.335 109.504 1.831 RESID 3 (T): C 175.854 175.854 175.626 0.228 RESID 3 (T): CA 60.540 60.540 59.572 0.968 RESID 3 (T): CB 70.782 70.782 71.001 -0.219 RESID 3 (T): H 8.677 8.677 8.101 0.576 RESID 4 (L): N 120.988 120.988 122.386 -1.398 RESID 4 (L): C 178.391 178.391 178.191 0.200 RESID 4 (L): CA 58.064 58.064 57.932 0.132 RESID 4 (L): CB 39.261 39.261 42.184 -2.923 RESID 4 (L): H 7.746 7.746 8.752 -1.006 RESID 5 (I): N 114.236 114.236 113.663 0.573 RESID 5 (I): C 178.339 178.339 177.631 0.708 RESID 5 (I): CA 63.582 63.582 64.208 -0.626 RESID 5 (I): CB 36.799 36.799 37.271 -0.472 RESID 5 (I): H 7.821 7.821 7.628 0.193 RESID 6 (Q): N 120.399 120.399 120.852 -0.453 RESID 6 (Q): C 178.783 178.783 178.364 0.419 RESID 6 (Q): CA 58.220 58.220 58.718 -0.498 RESID 6 (Q): CB 28.115 28.115 28.074 0.041 RESID 6 (Q): H 7.810 7.810 7.781 0.029 RESID 7 (G): N 106.277 106.277 105.937 0.340 RESID 7 (G): C 174.554 174.554 176.058 -1.504 RESID 7 (G): CA 46.934 46.934 46.977 -0.043 RESID 7 (G): H 8.733 8.733 7.999 0.734 RESID 8 (K): N 119.991 119.991 120.802 -0.811 RESID 8 (K): C 179.433 179.433 177.909 1.524 RESID 8 (K): CA 59.892 59.892 57.912 1.980 RESID 8 (K): CB 31.332 31.332 32.239 -0.907 RESID 8 (K): H 8.688 8.688 7.067 1.621 RESID 9 (K): N 119.175 119.175 120.680 -1.505 RESID 9 (K): CA 59.382 59.382 59.678 -0.297 RESID 9 (K): CB 31.435 31.435 32.556 -1.121 RESID 9 (K): H 8.015 8.015 7.741 0.274 RESID 10 (I): N 120.308 120.308 115.922 4.386 RESID 10 (I): C 177.766 177.766 177.581 0.185 RESID 10 (I): CA 64.676 64.676 64.653 0.023 RESID 10 (I): CB 36.313 36.313 37.255 -0.942 RESID 10 (I): H 7.967 7.967 8.149 -0.182 RESID 11 (V): N 119.130 119.130 120.677 -1.547 RESID 11 (V): C 176.606 176.606 178.189 -1.583 RESID 11 (V): CA 67.640 67.640 66.524 1.116 RESID 11 (V): CB 30.209 30.209 31.131 -0.922 RESID 11 (V): H 8.128 8.128 7.561 0.567 RESID 12 (N): N 115.822 115.822 117.581 -1.759 RESID 12 (N): C 177.375 177.375 177.267 0.108 RESID 12 (N): CA 55.970 55.970 56.200 -0.230 RESID 12 (N): CB 37.563 37.563 38.492 -0.929 RESID 12 (N): H 8.203 8.203 7.811 0.392 RESID 13 (H): N 117.659 117.659 117.620 0.039 RESID 13 (H): C 177.287 177.287 176.555 0.732 RESID 13 (H): CA 58.687 58.687 57.528 1.159 RESID 13 (H): CB 30.021 30.021 29.874 0.147 RESID 13 (H): H 7.861 7.861 7.707 0.154 RESID 14 (L): N 115.595 115.595 119.204 -3.609 RESID 14 (L): C 179.092 179.092 177.852 1.240 RESID 14 (L): CA 56.641 56.641 56.387 0.254 RESID 14 (L): CB 41.020 41.020 42.504 -1.484 RESID 14 (L): H 8.376 8.376 8.228 0.148 RESID 15 (R): N 115.006 115.006 118.146 -3.140 RESID 15 (R): C 176.265 176.265 176.679 -0.414 RESID 15 (R): CA 59.884 59.884 57.506 2.378 RESID 15 (R): CB 29.072 29.072 30.393 -1.321 RESID 15 (R): H 8.074 8.074 7.939 0.135 RESID 16 (S): N 107.778 107.778 110.515 -2.737 RESID 16 (S): C 176.009 176.009 175.151 0.858 RESID 16 (S): CA 57.244 57.244 59.737 -2.493 RESID 16 (S): CB 63.525 63.525 63.871 -0.346 RESID 16 (S): H 7.136 7.136 8.365 -1.229 RESID 17 (R): N 121.532 121.532 121.504 0.028 RESID 17 (R): C 174.482 174.482 175.923 -1.441 RESID 17 (R): CA 56.322 56.322 56.380 -0.058 RESID 17 (R): CB 31.830 31.830 30.649 1.181 RESID 17 (R): H 7.913 7.913 8.030 -0.117 RESID 18 (L): N 121.305 121.305 118.966 2.339 RESID 18 (L): C 176.283 176.283 175.798 0.485 RESID 18 (L): CA 54.698 54.698 55.407 -0.709 RESID 18 (L): CB 43.055 43.055 42.949 0.106 RESID 18 (L): H 8.812 8.812 7.524 1.288 RESID 19 (A): N 125.293 125.293 122.316 2.977 RESID 19 (A): C 173.780 173.780 175.053 -1.273 RESID 19 (A): CA 50.802 50.802 51.889 -1.087 RESID 19 (A): CB 22.853 22.853 21.709 1.144 RESID 19 (A): H 8.790 8.790 7.860 0.930 RESID 20 (F): N 113.117 113.117 114.737 -1.620 RESID 20 (F): C 172.708 172.708 172.846 -0.138 RESID 20 (F): CA 55.598 55.598 56.557 -0.959 RESID 20 (F): CB 41.725 41.725 42.247 -0.522 RESID 20 (F): H 8.925 8.925 8.725 0.200 RESID 21 (E): N 121.532 121.532 123.388 -1.856 RESID 21 (E): C 174.830 174.830 174.633 0.197 RESID 21 (E): CA 54.963 54.963 54.402 0.561 RESID 21 (E): CB 30.343 30.343 32.961 -2.618 RESID 21 (E): H 7.972 7.972 8.864 -0.892 RESID 22 (Y): N 125.339 125.339 128.645 -3.306 RESID 22 (Y): C 174.864 174.864 175.245 -0.381 RESID 22 (Y): CA 55.288 55.288 56.572 -1.284 RESID 22 (Y): CB 39.859 39.859 40.535 -0.676 RESID 22 (Y): H 9.016 9.016 8.723 0.293 RESID 23 (N): N 127.024 127.024 126.164 0.860 RESID 23 (N): C 175.410 175.410 174.735 0.675 RESID 23 (N): CA 53.054 53.054 54.025 -0.971 RESID 23 (N): CB 36.261 36.261 37.737 -1.476 RESID 23 (N): H 9.181 9.181 9.299 -0.118 RESID 24 (G): N 102.755 102.755 102.699 0.056 RESID 24 (G): C 173.626 173.626 174.531 -0.905 RESID 24 (G): CA 44.935 44.935 44.869 0.066 RESID 24 (G): H 8.666 8.666 8.439 0.227 RESID 25 (Q): N 118.722 118.722 120.696 -1.974 RESID 25 (Q): C 173.657 173.657 174.932 -1.275 RESID 25 (Q): CA 53.233 53.233 55.208 -1.975 RESID 25 (Q): CB 30.805 30.805 30.345 0.460 RESID 25 (Q): H 7.708 7.708 7.929 -0.221 RESID 26 (L): N 123.526 123.526 122.299 1.227 RESID 26 (L): C 175.842 175.842 176.448 -0.606 RESID 26 (L): CA 53.986 53.986 53.804 0.182 RESID 26 (L): CB 40.807 40.807 43.469 -2.662 RESID 26 (L): H 8.543 8.543 8.386 0.157 RESID 27 (I): N 129.462 129.462 123.945 5.517 RESID 27 (I): C 175.085 175.085 174.406 0.679 RESID 27 (I): CA 58.973 58.973 59.252 -0.279 RESID 27 (I): CB 35.552 35.552 38.378 -2.826 RESID 27 (I): H 8.989 8.989 8.989 -0.000 RESID 28 (K): N 125.157 125.157 126.529 -1.372 RESID 28 (K): C 176.725 176.725 175.566 1.159 RESID 28 (K): CA 56.810 56.810 55.880 0.930 RESID 28 (K): CB 31.817 31.817 33.216 -1.399 RESID 28 (K): H 8.311 8.311 8.339 -0.028 RESID 29 (I): N 125.565 125.565 116.951 8.614 RESID 29 (I): C 175.685 175.685 174.411 1.274 RESID 29 (I): CA 60.405 60.405 59.531 0.874 RESID 29 (I): CB 37.031 37.031 39.788 -2.757 RESID 29 (I): H 8.209 8.209 7.894 0.315 RESID 30 (L): N 127.831 127.831 121.440 6.391 RESID 30 (L): C 178.794 178.794 177.915 0.879 RESID 30 (L): CA 54.443 54.443 53.418 1.025 RESID 30 (L): CB 40.836 40.836 45.002 -4.167 RESID 30 (L): H 9.027 9.027 8.275 0.752 RESID 31 (S): N 116.864 116.864 120.858 -3.994 RESID 31 (S): C 177.464 177.464 176.440 1.024 RESID 31 (S): CA 61.180 61.180 61.595 -0.415 RESID 31 (S): CB 62.105 62.105 62.887 -0.782 RESID 31 (S): H 8.887 8.887 8.902 -0.015 RESID 32 (K): N 114.825 114.825 121.042 -6.217 RESID 32 (K): C 176.243 176.243 177.473 -1.230 RESID 32 (K): CA 57.292 57.292 58.416 -1.123 RESID 32 (K): CB 30.266 30.266 32.271 -2.005 RESID 32 (K): H 8.290 8.290 8.154 0.136 RESID 33 (N): N 117.564 117.564 116.578 0.986 RESID 33 (N): C 172.253 172.253 173.866 -1.613 RESID 33 (N): CA 52.091 52.091 53.654 -1.563 RESID 33 (N): CB 38.339 38.339 39.158 -0.819 RESID 33 (N): H 8.051 8.051 7.918 0.133 RESID 34 (I): N 118.949 118.949 120.341 -1.392 RESID 34 (I): C 175.343 175.343 175.134 0.209 RESID 34 (I): CA 60.553 60.553 60.158 0.395 RESID 34 (I): CB 38.867 38.867 41.946 -3.079 RESID 34 (I): H 7.670 7.670 7.630 0.040 RESID 35 (V): N 128.355 128.355 126.474 1.881 RESID 35 (V): C 175.543 175.543 174.456 1.087 RESID 35 (V): CA 60.014 60.014 60.385 -0.371 RESID 35 (V): CB 34.231 34.231 36.021 -1.790 RESID 35 (V): H 9.698 9.698 9.220 0.478 RESID 36 (A): N 129.553 129.553 131.677 -2.124 RESID 36 (A): C 177.015 177.015 176.850 0.165 RESID 36 (A): CA 52.396 52.396 51.536 0.860 RESID 36 (A): CB 17.622 17.622 18.827 -1.205 RESID 36 (A): H 8.917 8.917 8.639 0.278 RESID 37 (V): N 115.006 115.006 121.267 -6.261 RESID 37 (V): C 174.649 174.649 174.655 -0.006 RESID 37 (V): CA 59.321 59.321 59.883 -0.562 RESID 37 (V): CB 32.386 32.386 34.554 -2.168 RESID 37 (V): H 8.214 8.214 8.205 0.009 RESID 38 (G): N 109.387 109.387 109.693 -0.306 RESID 38 (G): C 174.152 174.152 175.452 -1.300 RESID 38 (G): CA 45.497 45.497 44.965 0.532 RESID 38 (G): H 8.677 8.677 8.232 0.445 RESID 39 (S): N 116.776 116.776 118.111 -1.335 RESID 39 (S): C 175.129 175.129 176.700 -1.571 RESID 39 (S): CA 60.036 60.036 62.484 -2.448 RESID 39 (S): CB 61.522 61.522 63.107 -1.585 RESID 39 (S): H 9.705 9.705 8.839 0.866 RESID 40 (L): N 113.696 113.696 117.086 -3.390 RESID 40 (L): C 180.558 180.558 177.574 2.984 RESID 40 (L): CA 58.373 58.373 56.769 1.604 RESID 40 (L): CB 41.877 41.877 41.462 0.415 RESID 40 (L): H 7.311 7.311 8.046 -0.735 RESID 41 (R): N 121.162 121.162 117.918 3.244 RESID 41 (R): C 176.964 176.964 177.153 -0.189 RESID 41 (R): CA 58.451 58.451 57.047 1.405 RESID 41 (R): CB 28.205 28.205 30.503 -2.298 RESID 41 (R): H 6.999 6.999 7.769 -0.770 RESID 42 (R): N 111.109 111.109 118.828 -7.719 RESID 42 (R): C 172.564 172.564 175.173 -2.609 RESID 42 (R): CA 56.380 56.380 55.419 0.961 RESID 42 (R): CB 28.349 28.349 30.596 -2.247 RESID 42 (R): H 7.041 7.041 7.562 -0.521 RESID 43 (E): N 111.924 111.924 114.845 -2.921 RESID 43 (E): C 176.202 176.202 175.065 1.137 RESID 43 (E): CA 56.454 56.454 57.022 -0.568 RESID 43 (E): CB 25.301 25.301 27.010 -1.709 RESID 43 (E): H 7.757 7.757 7.958 -0.201 RESID 44 (E): N 117.861 117.861 119.231 -1.370 RESID 44 (E): C 175.197 175.197 176.658 -1.461 RESID 44 (E): CA 56.128 56.128 56.043 0.085 RESID 44 (E): CB 28.559 28.559 30.788 -2.229 RESID 44 (E): H 7.461 7.461 7.653 -0.192 RESID 45 (K): N 115.051 115.051 124.383 -9.332 RESID 45 (K): C 177.733 177.733 176.315 1.418 RESID 45 (K): CA 59.055 59.055 57.926 1.129 RESID 45 (K): CB 32.027 32.027 32.863 -0.836 RESID 45 (K): H 8.123 8.123 8.603 -0.480 RESID 46 (M): N 114.009 114.009 117.921 -3.912 RESID 46 (M): C 174.067 174.067 174.255 -0.188 RESID 46 (M): CA 52.477 52.477 54.701 -2.224 RESID 46 (M): CB 33.974 33.974 35.068 -1.094 RESID 46 (M): H 7.767 7.767 7.438 0.329 RESID 47 (L): N 120.263 120.263 121.481 -1.218 RESID 47 (L): C 177.669 177.669 175.537 2.132 RESID 47 (L): CA 52.201 52.201 52.959 -0.758 RESID 47 (L): CB 42.908 42.908 43.461 -0.553 RESID 47 (L): H 9.481 9.481 8.610 0.871 RESID 48 (N): N 118.632 118.632 118.096 0.536 RESID 48 (N): C 174.715 174.715 174.275 0.440 RESID 48 (N): CA 55.501 55.501 53.833 1.668 RESID 48 (N): CB 38.828 38.828 41.039 -2.211 RESID 48 (N): H 9.388 9.388 9.068 0.320 RESID 49 (D): N 115.867 115.867 116.757 -0.890 RESID 49 (D): C 174.111 174.111 174.281 -0.170 RESID 49 (D): CA 51.201 51.201 52.863 -1.662 RESID 49 (D): CB 40.077 40.077 44.050 -3.973 RESID 49 (D): H 7.670 7.670 7.837 -0.167 RESID 50 (V): N 119.185 119.185 117.638 1.547 RESID 50 (V): C 172.333 172.333 174.487 -2.154 RESID 50 (V): CA 61.915 61.915 61.831 0.084 RESID 50 (V): CB 32.965 32.965 34.504 -1.539 RESID 50 (V): H 8.339 8.339 7.826 0.513 RESID 51 (D): N 124.704 124.704 126.359 -1.655 RESID 51 (D): C 173.725 173.725 175.348 -1.623 RESID 51 (D): CA 53.028 53.028 53.229 -0.201 RESID 51 (D): CB 43.829 43.829 43.716 0.113 RESID 51 (D): H 8.984 8.984 8.287 0.697 RESID 52 (L): N 120.943 120.943 121.833 -0.890 RESID 52 (L): C 173.045 173.045 174.693 -1.648 RESID 52 (L): CA 52.871 52.871 54.325 -1.454 RESID 52 (L): CB 44.253 44.253 46.787 -2.534 RESID 52 (L): H 9.081 9.081 8.808 0.273 RESID 53 (L): N 123.027 123.027 122.096 0.931 RESID 53 (L): C 173.750 173.750 175.067 -1.317 RESID 53 (L): CA 52.333 52.333 53.526 -1.193 RESID 53 (L): CB 45.008 45.008 45.977 -0.969 RESID 53 (L): H 9.146 9.146 9.074 0.072 RESID 54 (I): N 126.562 126.562 124.669 1.893 RESID 54 (I): C 175.132 175.132 175.322 -0.190 RESID 54 (I): CA 58.598 58.598 59.825 -1.227 RESID 54 (I): CB 38.561 38.561 40.176 -1.615 RESID 54 (I): H 9.440 9.440 9.123 0.317 RESID 55 (I): N 126.879 126.879 127.798 -0.919 RESID 55 (I): C 175.655 175.655 175.487 0.168 RESID 55 (I): CA 57.561 57.561 60.300 -2.739 RESID 55 (I): CB 34.306 34.306 39.647 -5.341 RESID 55 (I): H 9.381 9.381 8.099 1.282 RESID 56 (V): N 128.936 128.936 124.372 4.564 RESID 56 (V): C 176.389 176.389 174.683 1.706 RESID 56 (V): CA 58.630 58.630 58.132 0.498 RESID 56 (V): CB 32.784 32.784 33.503 -0.719 RESID 56 (V): H 9.227 9.227 8.943 0.284 RESID 58 (E): N 112.423 112.423 119.173 -6.750 RESID 58 (E): C 175.946 175.946 176.836 -0.890 RESID 58 (E): CA 54.300 54.300 55.430 -1.130 RESID 58 (E): CB 32.097 32.097 30.886 1.212 RESID 58 (E): H 6.685 6.685 8.035 -1.350 RESID 59 (K): N 125.293 125.293 121.521 3.772 RESID 59 (K): C 179.248 179.248 175.976 3.272 RESID 59 (K): CA 59.774 59.774 57.105 2.669 RESID 59 (K): CB 31.077 31.077 32.110 -1.033 RESID 59 (K): H 9.108 9.108 8.635 0.473 RESID 60 (K): N 117.408 117.408 118.721 -1.313 RESID 60 (K): C 177.198 177.198 177.629 -0.431 RESID 60 (K): CA 58.213 58.213 57.614 0.599 RESID 60 (K): CB 30.583 30.583 33.056 -2.473 RESID 60 (K): H 9.102 9.102 7.576 1.526 RESID 61 (L): N 114.779 114.779 121.444 -6.665 RESID 61 (L): C 178.790 178.790 178.649 0.141 RESID 61 (L): CA 55.024 55.024 57.542 -2.518 RESID 61 (L): CB 40.864 40.864 41.424 -0.560 RESID 61 (L): H 7.455 7.455 8.376 -0.921 RESID 62 (L): N 119.629 119.629 118.178 1.451 RESID 62 (L): C 177.762 177.762 177.239 0.523 RESID 62 (L): CA 58.198 58.198 57.622 0.576 RESID 62 (L): CB 40.731 40.731 42.028 -1.297 RESID 62 (L): H 7.714 7.714 7.559 0.155 RESID 63 (K): N 112.921 112.921 114.450 -1.529 RESID 63 (K): C 175.386 175.386 177.862 -2.476 RESID 63 (K): CA 57.356 57.356 56.298 1.058 RESID 63 (K): CB 30.963 30.963 32.923 -1.960 RESID 63 (K): H 7.751 7.751 8.141 -0.390 RESID 64 (H): N 112.468 112.468 117.642 -5.174 RESID 64 (H): C 176.081 176.081 176.842 -0.761 RESID 64 (H): CA 55.769 55.769 59.119 -3.350 RESID 64 (H): CB 32.370 32.370 31.089 1.281 RESID 64 (H): H 7.697 7.697 7.778 -0.081 RESID 65 (V): N 117.499 117.499 116.322 1.177 RESID 65 (V): C 174.301 174.301 176.650 -2.349 RESID 65 (V): CA 66.330 66.330 63.252 3.078 RESID 65 (V): CB 29.360 29.360 30.989 -1.629 RESID 65 (V): H 6.917 6.917 7.097 -0.180 RESID 66 (L): N 113.873 113.873 119.893 -6.020 RESID 66 (L): CA 57.850 57.850 57.420 0.430 RESID 66 (L): CB 36.058 36.058 39.296 -3.238 RESID 66 (L): H 9.102 9.102 8.036 1.066 RESID 68 (N): N 110.792 110.792 116.434 -5.642 RESID 68 (N): C 174.877 174.877 173.322 1.555 RESID 68 (N): CA 50.815 50.815 52.512 -1.697 RESID 68 (N): CB 40.311 40.311 40.698 -0.387 RESID 68 (N): H 7.234 7.234 8.332 -1.098 RESID 69 (I): N 122.348 122.348 126.608 -4.260 RESID 69 (I): CA 59.912 59.912 60.525 -0.613 RESID 69 (I): CB 38.038 38.038 39.431 -1.393 RESID 69 (I): H 7.428 7.428 8.638 -1.210 RESID 70 (R): N 125.701 125.701 125.265 0.436 RESID 70 (R): C 174.596 174.596 173.424 1.172 RESID 70 (R): CA 53.161 53.161 54.891 -1.730 RESID 70 (R): CB 32.453 32.453 30.969 1.484 RESID 70 (R): H 9.083 9.083 8.663 0.420 RESID 71 (I): N 118.496 118.496 118.760 -0.264 RESID 71 (I): C 175.625 175.625 176.377 -0.752 RESID 71 (I): CA 59.776 59.776 60.088 -0.312 RESID 71 (I): CB 37.967 37.967 39.514 -1.547 RESID 71 (I): H 7.864 7.864 8.041 -0.177 RESID 72 (K): N 127.423 127.423 123.206 4.217 RESID 72 (K): C 177.659 177.659 176.896 0.763 RESID 72 (K): CA 57.428 57.428 55.647 1.781 RESID 72 (K): CB 31.374 31.374 33.513 -2.139 RESID 72 (K): H 8.720 8.720 8.822 -0.102 RESID 73 (G): N 112.604 112.604 113.042 -0.438 RESID 73 (G): C 173.729 173.729 173.636 0.093 RESID 73 (G): CA 45.831 45.831 45.387 0.444 RESID 73 (G): H 8.930 8.930 8.747 0.183 RESID 74 (L): N 119.538 119.538 119.027 0.511 RESID 74 (L): C 175.802 175.802 175.312 0.490 RESID 74 (L): CA 53.661 53.661 53.087 0.574 RESID 74 (L): CB 44.053 44.053 44.623 -0.570 RESID 74 (L): H 7.547 7.547 7.429 0.118 RESID 75 (S): N 118.994 118.994 117.178 1.816 RESID 75 (S): C 173.111 173.111 172.466 0.645 RESID 75 (S): CA 57.696 57.696 57.578 0.118 RESID 75 (S): CB 63.073 63.073 63.041 0.032 RESID 75 (S): H 9.076 9.076 8.362 0.714 RESID 76 (F): N 117.802 117.802 119.900 -2.098 RESID 76 (F): C 173.564 173.564 174.171 -0.607 RESID 76 (F): CA 55.409 55.409 55.279 0.130 RESID 76 (F): CB 41.843 41.843 41.195 0.648 RESID 76 (F): H 8.119 8.119 7.759 0.360 RESID 77 (S): N 113.918 113.918 116.356 -2.438 RESID 77 (S): C 173.194 173.194 173.168 0.026 RESID 77 (S): CA 55.999 55.999 56.824 -0.825 RESID 77 (S): CB 65.218 65.218 65.607 -0.389 RESID 77 (S): H 8.989 8.989 8.326 0.663 RESID 78 (V): N 123.662 123.662 126.282 -2.620 RESID 78 (V): C 176.057 176.057 175.879 0.178 RESID 78 (V): CA 62.091 62.091 62.179 -0.088 RESID 78 (V): CB 32.294 32.294 31.653 0.641 RESID 78 (V): H 8.995 8.995 8.735 0.260 RESID 79 (K): N 129.417 129.417 128.887 0.530 RESID 79 (K): C 176.436 176.436 174.453 1.983 RESID 79 (K): CA 57.652 57.652 54.567 3.085 RESID 79 (K): CB 32.473 32.473 35.784 -3.311 RESID 79 (K): H 9.425 9.425 8.966 0.459 RESID 80 (V): N 108.616 108.616 121.637 -13.021 RESID 80 (V): CA 59.097 59.097 61.647 -2.550 RESID 80 (V): CB 34.082 34.082 33.931 0.151 RESID 80 (V): H 7.380 7.380 8.461 -1.081 RESID 81 (C): N 123.254 123.254 129.714 -6.460 RESID 81 (C): C 172.053 172.053 173.786 -1.733 RESID 81 (C): CA 59.739 59.739 57.973 1.766 RESID 81 (C): CB 27.332 27.332 26.975 0.357 RESID 81 (C): H 9.759 9.759 8.534 1.225 RESID 82 (G): N 118.450 118.450 110.661 7.789 RESID 82 (G): C 171.814 171.814 173.787 -1.973 RESID 82 (G): CA 44.353 44.353 44.924 -0.571 RESID 82 (G): H 8.537 8.537 7.720 0.817 RESID 83 (E): N 113.964 113.964 120.496 -6.532 RESID 83 (E): C 179.320 179.320 176.980 2.340 RESID 83 (E): CA 57.675 57.675 57.195 0.480 RESID 83 (E): CB 29.907 29.907 29.772 0.135 RESID 83 (E): H 8.473 8.473 8.667 -0.194 RESID 84 (R): N 117.544 117.544 115.616 1.928 RESID 84 (R): C 177.252 177.252 175.921 1.331 RESID 84 (R): CA 54.504 54.504 55.125 -0.621 RESID 84 (R): CB 31.546 31.546 31.683 -0.137 RESID 84 (R): H 9.760 9.760 8.195 1.565 RESID 85 (K): N 124.160 124.160 118.770 5.390 RESID 85 (K): C 173.379 173.379 174.704 -1.325 RESID 85 (K): CA 55.232 55.232 55.653 -0.421 RESID 85 (K): CB 34.212 34.212 36.860 -2.648 RESID 85 (K): H 8.494 8.494 7.628 0.866 RESID 86 (C): N 126.472 126.472 120.512 5.960 RESID 86 (C): C 171.935 171.935 172.559 -0.624 RESID 86 (C): CA 55.878 55.878 58.046 -2.168 RESID 86 (C): CB 30.304 30.304 31.215 -0.911 RESID 86 (C): H 9.221 9.221 8.741 0.480 RESID 87 (V): N 126.426 126.426 124.024 2.402 RESID 87 (V): C 173.760 173.760 174.216 -0.456 RESID 87 (V): CA 61.333 61.333 61.652 -0.319 RESID 87 (V): CB 33.338 33.338 34.204 -0.866 RESID 87 (V): H 8.623 8.623 8.637 -0.014 RESID 88 (L): N 125.701 125.701 127.586 -1.885 RESID 88 (L): C 175.424 175.424 175.027 0.397 RESID 88 (L): CA 52.085 52.085 53.642 -1.556 RESID 88 (L): CB 44.544 44.544 46.474 -1.930 RESID 88 (L): H 9.592 9.592 9.183 0.409 RESID 89 (F): N 118.314 118.314 125.690 -7.376 RESID 89 (F): C 177.068 177.068 173.548 3.520 RESID 89 (F): CA 55.875 55.875 55.613 0.262 RESID 89 (F): CB 38.837 38.837 40.028 -1.191 RESID 89 (F): H 8.979 8.979 8.508 0.471 RESID 90 (I): N 119.039 119.039 125.374 -6.335 RESID 90 (I): C 173.692 173.692 174.562 -0.870 RESID 90 (I): CA 58.672 58.672 59.029 -0.357 RESID 90 (I): CB 40.183 40.183 40.069 0.114 RESID 90 (I): H 9.447 9.447 7.889 1.558 RESID 91 (E): N 122.801 122.801 120.658 2.143 RESID 91 (E): C 175.565 175.565 175.012 0.553 RESID 91 (E): CA 54.465 54.465 54.695 -0.230 RESID 91 (E): CB 29.662 29.662 32.380 -2.718 RESID 91 (E): H 8.360 8.360 7.689 0.671 RESID 92 (W): N 126.018 126.018 123.320 2.698 RESID 92 (W): C 175.070 175.070 176.158 -1.088 RESID 92 (W): CA 56.190 56.190 56.477 -0.287 RESID 92 (W): CB 30.582 30.582 32.500 -1.918 RESID 92 (W): H 9.425 9.425 8.499 0.926 RESID 93 (E): N 126.381 126.381 122.572 3.809 RESID 93 (E): C 175.637 175.637 176.234 -0.597 RESID 93 (E): CA 56.769 56.769 57.633 -0.864 RESID 93 (E): CB 25.944 25.944 28.794 -2.850 RESID 93 (E): H 8.914 8.914 9.205 -0.291 RESID 94 (K): N 107.891 107.891 110.139 -2.248 RESID 94 (K): C 175.359 175.359 176.327 -0.968 RESID 94 (K): CA 57.429 57.429 57.597 -0.168 RESID 94 (K): CB 28.642 28.642 30.797 -2.155 RESID 94 (K): H 8.634 8.634 8.664 -0.030 RESID 95 (K): N 120.490 120.490 119.536 0.954 RESID 95 (K): C 174.369 174.369 174.792 -0.423 RESID 95 (K): CA 54.353 54.353 54.797 -0.444 RESID 95 (K): CB 34.463 34.463 34.687 -0.224 RESID 95 (K): H 7.924 7.924 7.846 0.078 RESID 96 (T): N 115.278 115.278 113.547 1.731 RESID 96 (T): C 174.317 174.317 173.118 1.199 RESID 96 (T): CA 61.203 61.203 60.732 0.471 RESID 96 (T): CB 69.348 69.348 69.398 -0.050 RESID 96 (T): H 7.967 7.967 7.944 0.023 RESID 97 (Y): N 123.254 123.254 125.696 -2.442 RESID 97 (Y): C 173.320 173.320 174.542 -1.222 RESID 97 (Y): CA 55.884 55.884 56.396 -0.512 RESID 97 (Y): CB 41.136 41.136 41.601 -0.465 RESID 97 (Y): H 9.232 9.232 8.837 0.395 RESID 98 (Q): N 122.574 122.574 118.016 4.558 RESID 98 (Q): C 172.781 172.781 174.587 -1.806 RESID 98 (Q): CA 55.171 55.171 55.413 -0.242 RESID 98 (Q): CB 28.399 28.399 31.576 -3.177 RESID 98 (Q): H 9.000 9.000 8.914 0.086 RESID 99 (L): N 130.218 130.218 124.502 5.716 RESID 99 (L): C 172.806 172.806 174.761 -1.955 RESID 99 (L): CA 52.050 52.050 53.544 -1.494 RESID 99 (L): CB 44.752 44.752 45.665 -0.913 RESID 99 (L): H 9.246 9.246 9.200 0.046 RESID 100 (D): N 124.931 124.931 126.444 -1.513 RESID 100 (D): C 172.626 172.626 174.670 -2.044 RESID 100 (D): CA 50.430 50.430 53.449 -3.018 RESID 100 (D): CB 37.328 37.328 43.003 -5.675 RESID 100 (D): H 9.253 9.253 8.527 0.726 RESID 101 (L): N 119.402 119.402 120.337 -0.935 RESID 101 (L): C 173.869 173.869 174.532 -0.663 RESID 101 (L): CA 51.655 51.655 52.728 -1.073 RESID 101 (L): CB 44.166 44.166 44.176 -0.010 RESID 101 (L): H 8.726 8.726 7.917 0.809 RESID 102 (F): N 117.952 117.952 119.073 -1.121 RESID 102 (F): C 175.853 175.853 175.352 0.501 RESID 102 (F): CA 53.282 53.282 56.091 -2.809 RESID 102 (F): CB 41.824 41.824 41.328 0.496 RESID 102 (F): H 8.236 8.236 8.714 -0.478 RESID 103 (T): N 106.853 106.853 118.343 -11.490 RESID 103 (T): C 175.154 175.154 174.247 0.907 RESID 103 (T): CA 57.685 57.685 60.655 -2.970 RESID 103 (T): CB 71.037 71.037 69.579 1.458 RESID 103 (T): H 7.917 7.917 8.784 -0.867 RESID 104 (A): N 122.348 122.348 128.686 -6.338 RESID 104 (A): C 175.947 175.947 174.859 1.088 RESID 104 (A): CA 49.807 49.807 50.196 -0.389 RESID 104 (A): CB 22.428 22.428 22.649 -0.221 RESID 104 (A): H 8.930 8.930 8.790 0.140 RESID 105 (L): N 119.855 119.855 118.942 0.913 RESID 105 (L): C 179.628 179.628 179.021 0.607 RESID 105 (L): CA 53.123 53.123 53.636 -0.513 RESID 105 (L): CB 41.334 41.334 43.386 -2.052 RESID 105 (L): H 8.316 8.316 9.193 -0.877 RESID 106 (A): N 123.662 123.662 125.526 -1.864 RESID 106 (A): C 181.056 181.056 177.795 3.261 RESID 106 (A): CA 56.349 56.349 55.195 1.154 RESID 106 (A): CB 17.315 17.315 18.748 -1.433 RESID 106 (A): H 8.306 8.306 8.332 -0.026 RESID 107 (E): N 114.825 114.825 114.096 0.729 RESID 107 (E): C 177.854 177.854 177.224 0.630 RESID 107 (E): CA 58.386 58.386 57.726 0.660 RESID 107 (E): CB 27.844 27.844 29.087 -1.243 RESID 107 (E): H 9.754 9.754 8.621 1.133 RESID 108 (E): N 115.097 115.097 119.256 -4.159 RESID 108 (E): C 178.001 178.001 177.719 0.282 RESID 108 (E): CA 54.926 54.926 56.629 -1.703 RESID 108 (E): CB 30.001 30.001 29.705 0.296 RESID 108 (E): H 7.859 7.859 7.798 0.061 RESID 109 (K): N 118.360 118.360 121.483 -3.123 RESID 109 (K): C 172.691 172.691 175.978 -3.287 RESID 109 (K): CA 62.902 62.902 61.750 1.152 RESID 109 (K): CB 30.541 30.541 30.898 -0.357 RESID 109 (K): H 7.660 7.660 7.571 0.089 RESID 111 (Y): N 114.054 114.054 118.678 -4.624 RESID 111 (Y): C 179.764 179.764 177.961 1.803 RESID 111 (Y): CA 58.998 58.998 60.856 -1.858 RESID 111 (Y): CB 35.956 35.956 37.328 -1.373 RESID 111 (Y): H 6.583 6.583 8.379 -1.796 RESID 112 (A): N 124.749 124.749 122.726 2.023 RESID 112 (A): C 179.430 179.430 179.744 -0.314 RESID 112 (A): CA 54.969 54.969 54.883 0.086 RESID 112 (A): CB 18.812 18.812 18.893 -0.081 RESID 112 (A): H 8.753 8.753 8.787 -0.034 RESID 113 (I): N 119.130 119.130 119.810 -0.680 RESID 113 (I): C 178.646 178.646 178.445 0.201 RESID 113 (I): CA 66.401 66.401 63.867 2.534 RESID 113 (I): CB 37.237 37.237 36.697 0.541 RESID 113 (I): H 8.946 8.946 8.737 0.209 RESID 114 (F): N 121.758 121.758 121.429 0.329 RESID 114 (F): C 177.954 177.954 177.369 0.585 RESID 114 (F): CA 59.777 59.777 61.618 -1.841 RESID 114 (F): CB 39.064 39.064 38.620 0.444 RESID 114 (F): H 7.940 7.940 8.414 -0.474 RESID 115 (H): N 116.547 116.547 119.196 -2.649 RESID 115 (H): C 176.161 176.161 176.617 -0.456 RESID 115 (H): CA 59.119 59.119 59.455 -0.335 RESID 115 (H): CB 31.067 31.067 29.856 1.211 RESID 115 (H): H 7.767 7.767 8.045 -0.278 RESID 116 (F): N 109.387 109.387 113.835 -4.448 RESID 116 (F): C 177.282 177.282 176.856 0.426 RESID 116 (F): CA 61.434 61.434 59.489 1.945 RESID 116 (F): CB 37.255 37.255 39.354 -2.099 RESID 116 (F): H 8.989 8.989 8.287 0.702 RESID 117 (T): N 116.864 116.864 114.855 2.009 RESID 117 (T): C 172.889 172.889 175.470 -2.581 RESID 117 (T): CA 66.997 66.997 65.926 1.071 RESID 117 (T): CB 67.948 67.948 69.206 -1.258 RESID 117 (T): H 7.988 7.988 8.037 -0.049 RESID 118 (G): N 103.320 103.320 107.695 -4.375 RESID 118 (G): C 176.912 176.912 171.556 5.356 RESID 118 (G): CA 44.182 44.182 44.766 -0.584 RESID 118 (G): H 6.550 6.550 7.368 -0.818 RESID 120 (V): N 120.671 120.671 120.162 0.509 RESID 120 (V): C 176.283 176.283 177.289 -1.006 RESID 120 (V): CA 66.940 66.940 63.577 3.363 RESID 120 (V): CB 29.852 29.852 32.504 -2.652 RESID 120 (V): H 8.408 8.408 8.152 0.256 RESID 121 (S): N 111.789 111.789 116.458 -4.669 RESID 121 (S): C 175.658 175.658 176.279 -0.621 RESID 121 (S): CA 60.814 60.814 61.302 -0.488 RESID 121 (S): CB 60.253 60.253 62.396 -2.143 RESID 121 (S): H 8.290 8.290 8.300 -0.010 RESID 122 (Y): N 123.254 123.254 121.722 1.532 RESID 122 (Y): C 174.611 174.611 177.432 -2.821 RESID 122 (Y): CA 58.546 58.546 60.862 -2.316 RESID 122 (Y): CB 38.139 38.139 38.038 0.101 RESID 122 (Y): H 6.303 6.303 8.204 -1.901 RESID 123 (L): N 114.825 114.825 118.705 -3.880 RESID 123 (L): C 178.891 178.891 179.140 -0.249 RESID 123 (L): CA 56.779 56.779 57.773 -0.994 RESID 123 (L): CB 40.638 40.638 40.936 -0.298 RESID 123 (L): H 6.965 6.965 7.557 -0.592 RESID 124 (I): N 114.915 114.915 119.099 -4.184 RESID 124 (I): C 177.187 177.187 177.823 -0.636 RESID 124 (I): CA 64.431 64.431 65.859 -1.428 RESID 124 (I): CB 36.555 36.555 37.419 -0.864 RESID 124 (I): H 7.531 7.531 8.049 -0.518 RESID 125 (R): N 115.278 115.278 120.025 -4.747 RESID 125 (R): C 178.473 178.473 178.765 -0.292 RESID 125 (R): CA 58.459 58.459 58.878 -0.419 RESID 125 (R): CB 27.079 27.079 29.435 -2.356 RESID 125 (R): H 6.809 6.809 7.840 -1.031 RESID 126 (I): N 124.160 124.160 119.107 5.053 RESID 126 (I): C 178.172 178.172 177.846 0.326 RESID 126 (I): CA 60.927 60.927 64.044 -3.117 RESID 126 (I): CB 34.466 34.466 37.345 -2.879 RESID 126 (I): H 7.408 7.408 7.913 -0.505 RESID 127 (R): N 117.136 117.136 120.537 -3.401 RESID 127 (R): C 179.227 179.227 178.609 0.618 RESID 127 (R): CA 60.216 60.216 58.910 1.306 RESID 127 (R): CB 27.789 27.789 29.705 -1.916 RESID 127 (R): H 8.230 8.230 8.087 0.143 RESID 128 (A): N 121.305 121.305 119.147 2.158 RESID 128 (A): C 179.933 179.933 179.081 0.852 RESID 128 (A): CA 54.706 54.706 54.747 -0.041 RESID 128 (A): CB 18.338 18.338 18.323 0.015 RESID 128 (A): H 8.666 8.666 8.637 0.029 RESID 129 (A): N 120.943 120.943 120.785 0.158 RESID 129 (A): C 181.336 181.336 179.608 1.728 RESID 129 (A): CA 54.708 54.708 54.022 0.687 RESID 129 (A): CB 16.860 16.860 18.643 -1.783 RESID 129 (A): H 7.837 7.837 7.361 0.476 RESID 130 (L): N 117.726 117.726 119.893 -2.167 RESID 130 (L): C 179.432 179.432 179.231 0.201 RESID 130 (L): CA 57.176 57.176 58.177 -1.001 RESID 130 (L): CB 40.566 40.566 41.700 -1.134 RESID 130 (L): H 8.114 8.114 7.921 0.193 RESID 131 (K): N 124.115 124.115 120.254 3.861 RESID 131 (K): C 181.452 181.452 179.570 1.882 RESID 131 (K): CA 58.886 58.886 58.856 0.030 RESID 131 (K): CB 32.198 32.198 32.028 0.170 RESID 131 (K): H 8.849 8.849 7.817 1.032 RESID 132 (K): N 119.447 119.447 118.331 1.116 RESID 132 (K): C 177.607 177.607 178.183 -0.576 RESID 132 (K): CA 57.952 57.952 58.273 -0.321 RESID 132 (K): CB 31.425 31.425 31.430 -0.005 RESID 132 (K): H 7.778 7.778 7.728 0.050 RESID 133 (K): N 116.638 116.638 116.003 0.635 RESID 133 (K): C 174.681 174.681 176.063 -1.382 RESID 133 (K): CA 55.078 55.078 55.881 -0.803 RESID 133 (K): CB 31.640 31.640 31.907 -0.267 RESID 133 (K): H 7.617 7.617 7.598 0.019 RESID 134 (N): N 110.792 110.792 115.800 -5.008 RESID 134 (N): C 174.034 174.034 173.306 0.728 RESID 134 (N): CA 54.615 54.615 54.200 0.416 RESID 134 (N): CB 36.052 36.052 37.083 -1.031 RESID 134 (N): H 8.123 8.123 8.465 -0.342 RESID 135 (Y): N 115.867 115.867 115.933 -0.066 RESID 135 (Y): C 175.122 175.122 173.735 1.387 RESID 135 (Y): CA 56.752 56.752 57.193 -0.441 RESID 135 (Y): CB 41.916 41.916 43.705 -1.789 RESID 135 (Y): H 8.133 8.133 8.100 0.033 RESID 136 (K): N 119.870 119.870 122.073 -2.203 RESID 136 (K): C 174.324 174.324 174.142 0.182 RESID 136 (K): CA 55.181 55.181 54.733 0.447 RESID 136 (K): CB 34.073 34.073 36.617 -2.544 RESID 136 (K): H 9.234 9.234 8.919 0.315 RESID 137 (L): N 129.708 129.708 128.462 1.246 RESID 137 (L): C 173.798 173.798 174.949 -1.151 RESID 137 (L): CA 52.834 52.834 54.497 -1.663 RESID 137 (L): CB 44.983 44.983 43.119 1.864 RESID 137 (L): H 8.959 8.959 8.730 0.229 RESID 140 (Y): N 120.580 120.580 111.801 8.779 RESID 140 (Y): C 174.705 174.705 176.164 -1.459 RESID 140 (Y): CA 56.452 56.452 57.753 -1.301 RESID 140 (Y): CB 38.301 38.301 39.009 -0.708 RESID 140 (Y): H 8.962 8.962 7.432 1.530 RESID 141 (G): N 104.986 104.986 106.137 -1.151 RESID 141 (G): C 181.854 181.854 172.332 9.522 RESID 141 (G): CA 44.122 44.122 44.607 -0.485 RESID 141 (G): H 7.555 7.555 7.526 0.029 RESID 142 (L): N 118.269 118.269 121.220 -2.951 RESID 142 (L): C 174.067 174.067 176.117 -2.050 RESID 142 (L): CA 52.502 52.502 53.759 -1.257 RESID 142 (L): CB 44.542 44.542 42.904 1.638 RESID 142 (L): H 7.794 7.794 8.344 -0.550 RESID 143 (F): N 122.076 122.076 125.176 -3.100 RESID 143 (F): C 175.199 175.199 175.349 -0.150 RESID 143 (F): CA 56.032 56.032 57.576 -1.544 RESID 143 (F): CB 42.070 42.070 40.139 1.931 RESID 143 (F): H 9.522 9.522 9.703 -0.181 RESID 144 (K): N 121.305 121.305 125.644 -4.339 RESID 144 (K): C 176.917 176.917 175.819 1.098 RESID 144 (K): CA 55.356 55.356 53.918 1.438 RESID 144 (K): CB 33.679 33.679 31.652 2.027 RESID 144 (K): H 9.076 9.076 9.139 -0.063 RESID 145 (N): N 126.834 126.834 123.478 3.356 RESID 145 (N): C 175.070 175.070 175.216 -0.146 RESID 145 (N): CA 54.764 54.764 54.344 0.420 RESID 145 (N): CB 36.430 36.430 37.695 -1.265 RESID 145 (N): H 9.618 9.618 8.705 0.913 RESID 146 (Q): N 110.112 110.112 110.000 0.112 RESID 146 (Q): C 175.198 175.198 175.265 -0.067 RESID 146 (Q): CA 56.896 56.896 57.866 -0.970 RESID 146 (Q): CB 26.368 26.368 27.573 -1.205 RESID 146 (Q): H 9.140 9.140 8.823 0.317 RESID 147 (T): N 116.003 116.003 117.427 -1.424 RESID 147 (T): C 173.224 173.224 173.613 -0.389 RESID 147 (T): CA 61.450 61.450 61.612 -0.162 RESID 147 (T): CB 70.285 70.285 69.061 1.224 RESID 147 (T): H 8.069 8.069 7.560 0.509 RESID 148 (L): N 129.281 129.281 130.385 -1.104 RESID 148 (L): C 176.703 176.703 175.287 1.416 RESID 148 (L): CA 55.466 55.466 55.137 0.329 RESID 148 (L): CB 41.725 41.725 42.810 -1.085 RESID 148 (L): H 8.831 8.831 8.831 0.000 RESID 149 (V): N 130.189 130.189 127.152 3.037 RESID 149 (V): C 175.012 175.012 173.687 1.325 RESID 149 (V): CA 59.269 59.269 58.690 0.580 RESID 149 (V): CB 31.456 31.456 35.066 -3.610 RESID 149 (V): H 9.243 9.243 8.506 0.737 RESID 151 (L): N 123.481 123.481 116.431 7.050 RESID 151 (L): C 177.679 177.679 177.190 0.489 RESID 151 (L): CA 53.997 53.997 54.916 -0.919 RESID 151 (L): CB 43.619 43.619 42.521 1.098 RESID 151 (L): H 8.080 8.080 8.091 -0.011 RESID 152 (K): N 126.381 126.381 122.978 3.403 RESID 152 (K): C 175.115 175.115 175.059 0.056 RESID 152 (K): CA 54.596 54.596 56.210 -1.614 RESID 152 (K): CB 29.065 29.065 31.263 -2.198 RESID 152 (K): H 9.112 9.112 8.765 0.347 RESID 153 (I): N 113.737 113.737 115.627 -1.890 RESID 153 (I): C 175.748 175.748 173.816 1.932 RESID 153 (I): CA 58.389 58.389 59.309 -0.920 RESID 153 (I): CB 41.803 41.803 40.741 1.062 RESID 153 (I): H 7.304 7.304 7.471 -0.167 RESID 154 (T): N 110.656 110.656 112.927 -2.271 RESID 154 (T): C 174.864 174.864 173.286 1.578 RESID 154 (T): CA 62.141 62.141 62.358 -0.217 RESID 154 (T): CB 70.413 70.413 70.178 0.235 RESID 154 (T): H 9.382 9.382 8.390 0.992 RESID 155 (T): N 110.746 110.746 116.158 -5.412 RESID 155 (T): C 174.718 174.718 174.942 -0.224 RESID 155 (T): CA 58.785 58.785 60.350 -1.565 RESID 155 (T): CB 72.277 72.277 71.678 0.599 RESID 155 (T): H 7.746 7.746 7.752 -0.006 RESID 156 (E): N 122.302 122.302 125.126 -2.824 RESID 156 (E): C 177.289 177.289 178.405 -1.116 RESID 156 (E): CA 58.824 58.824 61.247 -2.423 RESID 156 (E): CB 28.381 28.381 28.992 -0.611 RESID 156 (E): H 9.490 9.490 9.111 0.379 RESID 157 (K): N 118.905 118.905 116.880 2.025 RESID 157 (K): C 178.241 178.241 179.378 -1.137 RESID 157 (K): CA 59.765 59.765 58.729 1.036 RESID 157 (K): CB 31.278 31.278 31.737 -0.459 RESID 157 (K): H 8.329 8.329 8.488 -0.159 RESID 158 (E): N 116.230 116.230 120.553 -4.323 RESID 158 (E): C 178.988 178.988 178.695 0.293 RESID 158 (E): CA 58.256 58.256 58.762 -0.506 RESID 158 (E): CB 29.058 29.058 29.245 -0.187 RESID 158 (E): H 7.611 7.611 7.419 0.192 RESID 159 (L): N 118.978 118.978 121.284 -2.306 RESID 159 (L): C 176.347 176.347 178.496 -2.149 RESID 159 (L): CA 53.239 53.239 58.359 -5.120 RESID 159 (L): CB 39.543 39.543 41.906 -2.363 RESID 159 (L): H 7.704 7.704 8.234 -0.530 RESID 160 (I): N 117.227 117.227 114.542 2.685 RESID 160 (I): C 177.219 177.219 177.110 0.109 RESID 160 (I): CA 65.615 65.615 65.031 0.584 RESID 160 (I): CB 37.557 37.557 37.146 0.411 RESID 160 (I): H 7.886 7.886 7.581 0.305 RESID 161 (K): N 115.912 115.912 118.866 -2.954 RESID 161 (K): C 180.990 180.990 178.789 2.201 RESID 161 (K): CA 58.631 58.631 58.279 0.352 RESID 161 (K): CB 30.748 30.748 32.175 -1.427 RESID 161 (K): H 7.536 7.536 7.525 0.011 RESID 162 (E): N 120.852 120.852 120.880 -0.028 RESID 162 (E): C 178.793 178.793 177.904 0.889 RESID 162 (E): CA 57.982 57.982 58.310 -0.328 RESID 162 (E): CB 27.792 27.792 29.292 -1.500 RESID 162 (E): H 8.392 8.392 7.910 0.482 RESID 163 (L): N 115.912 115.912 116.244 -0.332 RESID 163 (L): C 176.370 176.370 176.915 -0.545 RESID 163 (L): CA 55.094 55.094 55.449 -0.355 RESID 163 (L): CB 41.174 41.174 42.865 -1.691 RESID 163 (L): H 8.031 8.031 7.842 0.189 RESID 164 (G): N 103.160 103.160 104.782 -1.622 RESID 164 (G): C 174.240 174.240 174.015 0.225 RESID 164 (G): CA 44.302 44.302 44.893 -0.591 RESID 164 (G): H 7.625 7.625 7.631 -0.006 RESID 165 (F): N 117.952 117.952 118.052 -0.100 RESID 165 (F): C 174.556 174.556 174.489 0.067 RESID 165 (F): CA 55.465 55.465 56.106 -0.641 RESID 165 (F): CB 40.762 40.762 40.965 -0.203 RESID 165 (F): H 7.283 7.283 8.167 -0.884 RESID 166 (T): N 118.178 118.178 113.078 5.100 RESID 166 (T): C 175.306 175.306 173.521 1.785 RESID 166 (T): CA 63.466 63.466 60.718 2.748 RESID 166 (T): CB 68.721 68.721 70.907 -2.186 RESID 166 (T): H 9.678 9.678 8.473 1.205 RESID 167 (Y): N 128.239 128.239 124.263 3.976 RESID 167 (Y): C 173.297 173.297 175.249 -1.952 RESID 167 (Y): CA 60.412 60.412 58.588 1.824 RESID 167 (Y): CB 36.722 36.722 39.093 -2.371 RESID 167 (Y): H 9.264 9.264 8.724 0.540 RESID 168 (R): N 126.789 126.789 126.783 0.006 RESID 168 (R): C 175.297 175.297 174.533 0.764 RESID 168 (R): CA 52.765 52.765 54.242 -1.477 RESID 168 (R): CB 31.326 31.326 32.921 -1.595 RESID 168 (R): H 7.030 7.030 8.595 -1.565 RESID 169 (I): N 119.221 119.221 116.811 2.410 RESID 169 (I): C 174.522 174.522 174.938 -0.416 RESID 169 (I): CA 60.279 60.279 57.536 2.743 RESID 169 (I): CB 34.647 34.647 39.377 -4.731 RESID 169 (I): H 8.349 8.349 8.227 0.122 RESID 171 (K): N 111.335 111.335 117.257 -5.922 RESID 171 (K): C 176.638 176.638 177.782 -1.144 RESID 171 (K): CA 57.538 57.538 59.022 -1.484 RESID 171 (K): CB 31.967 31.967 31.603 0.364 RESID 171 (K): H 8.198 8.198 8.559 -0.361 RESID 172 (K): N 116.411 116.411 115.232 1.179 RESID 172 (K): C 175.331 175.331 175.614 -0.283 RESID 172 (K): CA 54.001 54.001 55.172 -1.171 RESID 172 (K): CB 31.818 31.818 33.324 -1.506 RESID 172 (K): H 7.843 7.843 7.563 0.280 RESID 173 (R): N 120.490 120.490 117.140 3.350 RESID 173 (R): C 172.830 172.830 175.283 -2.453 RESID 173 (R): CA 57.175 57.175 56.221 0.954 RESID 173 (R): CB 28.829 28.829 28.319 0.510 RESID 173 (R): H 6.917 6.917 7.745 -0.828 N HA C CA CB H RESID 3 (T): 1.831 ----- 0.228 0.968 -0.219 0.576 RESID 4 (L): -1.398 ----- 0.200 0.132 -2.923 -1.006 RESID 5 (I): 0.573 ----- 0.708 -0.626 -0.472 0.193 RESID 6 (Q): -0.453 ----- 0.419 -0.498 0.041 0.029 RESID 7 (G): 0.340 ----- -1.504 -0.043 ----- 0.734 RESID 8 (K): -0.811 ----- 1.524 1.980 -0.907 1.621 RESID 9 (K): -1.505 ----- ----- -0.297 -1.121 0.274 RESID 10 (I): 4.386 ----- 0.185 0.023 -0.942 -0.182 RESID 11 (V): -1.547 ----- -1.583 1.116 -0.922 0.567 RESID 12 (N): -1.759 ----- 0.108 -0.230 -0.929 0.392 RESID 13 (H): 0.039 ----- 0.732 1.159 0.147 0.154 RESID 14 (L): -3.609 ----- 1.240 0.254 -1.484 0.148 RESID 15 (R): -3.140 ----- -0.414 2.378 -1.321 0.135 RESID 16 (S): -2.737 ----- 0.858 -2.493 -0.346 -1.229 RESID 17 (R): 0.028 ----- -1.441 -0.058 1.181 -0.117 RESID 18 (L): 2.339 ----- 0.485 -0.709 0.106 1.288 RESID 19 (A): 2.977 ----- -1.273 -1.087 1.144 0.930 RESID 20 (F): -1.620 ----- -0.138 -0.959 -0.522 0.200 RESID 21 (E): -1.856 ----- 0.197 0.561 -2.618 -0.892 RESID 22 (Y): -3.306 ----- -0.381 -1.284 -0.676 0.293 RESID 23 (N): 0.860 ----- 0.675 -0.971 -1.476 -0.118 RESID 24 (G): 0.056 ----- -0.905 0.066 ----- 0.227 RESID 25 (Q): -1.974 ----- -1.275 -1.975 0.460 -0.221 RESID 26 (L): 1.227 ----- -0.606 0.182 -2.662 0.157 RESID 27 (I): 5.517 ----- 0.679 -0.279 -2.826 -0.000 RESID 28 (K): -1.372 ----- 1.159 0.930 -1.399 -0.028 RESID 29 (I): 8.614 ----- 1.274 0.874 -2.757 0.315 RESID 30 (L): 6.391 ----- 0.879 1.025 -4.167 0.752 RESID 31 (S): -3.994 ----- 1.024 -0.415 -0.782 -0.015 RESID 32 (K): -6.217 ----- -1.230 -1.123 -2.005 0.136 RESID 33 (N): 0.986 ----- -1.613 -1.563 -0.819 0.133 RESID 34 (I): -1.392 ----- 0.209 0.395 -3.079 0.040 RESID 35 (V): 1.881 ----- 1.087 -0.371 -1.790 0.478 RESID 36 (A): -2.124 ----- 0.165 0.860 -1.205 0.278 RESID 37 (V): -6.261 ----- -0.006 -0.562 -2.168 0.009 RESID 38 (G): -0.306 ----- -1.300 0.532 ----- 0.445 RESID 39 (S): -1.335 ----- -1.571 -2.448 -1.585 0.866 RESID 40 (L): -3.390 ----- 2.984 1.604 0.415 -0.735 RESID 41 (R): 3.244 ----- -0.189 1.405 -2.298 -0.770 RESID 42 (R): -7.719 ----- -2.609 0.961 -2.247 -0.521 RESID 43 (E): -2.921 ----- 1.137 -0.568 -1.709 -0.201 RESID 44 (E): -1.370 ----- -1.461 0.085 -2.229 -0.192 RESID 45 (K): -9.332 ----- 1.418 1.129 -0.836 -0.480 RESID 46 (M): -3.912 ----- -0.188 -2.224 -1.094 0.329 RESID 47 (L): -1.218 ----- 2.132 -0.758 -0.553 0.871 RESID 48 (N): 0.536 ----- 0.440 1.668 -2.211 0.320 RESID 49 (D): -0.890 ----- -0.170 -1.662 -3.973 -0.167 RESID 50 (V): 1.547 ----- -2.154 0.084 -1.539 0.513 RESID 51 (D): -1.655 ----- -1.623 -0.201 0.113 0.697 RESID 52 (L): -0.890 ----- -1.648 -1.454 -2.534 0.273 RESID 53 (L): 0.931 ----- -1.317 -1.193 -0.969 0.072 RESID 54 (I): 1.893 ----- -0.190 -1.227 -1.615 0.317 RESID 55 (I): -0.919 ----- 0.168 -2.739 -5.341 1.282 RESID 56 (V): 4.564 ----- 1.706 0.498 -0.719 0.284 RESID 58 (E): -6.750 ----- -0.890 -1.130 1.212 -1.350 RESID 59 (K): 3.772 ----- 3.272 2.669 -1.033 0.473 RESID 60 (K): -1.313 ----- -0.431 0.599 -2.473 1.526 RESID 61 (L): -6.665 ----- 0.141 -2.518 -0.560 -0.921 RESID 62 (L): 1.451 ----- 0.523 0.576 -1.297 0.155 RESID 63 (K): -1.529 ----- -2.476 1.058 -1.960 -0.390 RESID 64 (H): -5.174 ----- -0.761 -3.350 1.281 -0.081 RESID 65 (V): 1.177 ----- -2.349 3.078 -1.629 -0.180 RESID 66 (L): -6.020 ----- ----- 0.430 -3.238 1.066 RESID 68 (N): -5.642 ----- 1.555 -1.697 -0.387 -1.098 RESID 69 (I): -4.260 ----- ----- -0.613 -1.393 -1.210 RESID 70 (R): 0.436 ----- 1.172 -1.730 1.484 0.420 RESID 71 (I): -0.264 ----- -0.752 -0.312 -1.547 -0.177 RESID 72 (K): 4.217 ----- 0.763 1.781 -2.139 -0.102 RESID 73 (G): -0.438 ----- 0.093 0.444 ----- 0.183 RESID 74 (L): 0.511 ----- 0.490 0.574 -0.570 0.118 RESID 75 (S): 1.816 ----- 0.645 0.118 0.032 0.714 RESID 76 (F): -2.098 ----- -0.607 0.130 0.648 0.360 RESID 77 (S): -2.438 ----- 0.026 -0.825 -0.389 0.663 RESID 78 (V): -2.620 ----- 0.178 -0.088 0.641 0.260 RESID 79 (K): 0.530 ----- 1.983 3.085 -3.311 0.459 RESID 80 (V): -13.021 ----- ----- -2.550 0.151 -1.081 RESID 81 (C): -6.460 ----- -1.733 1.766 0.357 1.225 RESID 82 (G): 7.789 ----- -1.973 -0.571 ----- 0.817 RESID 83 (E): -6.532 ----- 2.340 0.480 0.135 -0.194 RESID 84 (R): 1.928 ----- 1.331 -0.621 -0.137 1.565 RESID 85 (K): 5.390 ----- -1.325 -0.421 -2.648 0.866 RESID 86 (C): 5.960 ----- -0.624 -2.168 -0.911 0.480 RESID 87 (V): 2.402 ----- -0.456 -0.319 -0.866 -0.014 RESID 88 (L): -1.885 ----- 0.397 -1.556 -1.930 0.409 RESID 89 (F): -7.376 ----- 3.520 0.262 -1.191 0.471 RESID 90 (I): -6.335 ----- -0.870 -0.357 0.114 1.558 RESID 91 (E): 2.143 ----- 0.553 -0.230 -2.718 0.671 RESID 92 (W): 2.698 ----- -1.088 -0.287 -1.918 0.926 RESID 93 (E): 3.809 ----- -0.597 -0.864 -2.850 -0.291 RESID 94 (K): -2.248 ----- -0.968 -0.168 -2.155 -0.030 RESID 95 (K): 0.954 ----- -0.423 -0.444 -0.224 0.078 RESID 96 (T): 1.731 ----- 1.199 0.471 -0.050 0.023 RESID 97 (Y): -2.442 ----- -1.222 -0.512 -0.465 0.395 RESID 98 (Q): 4.558 ----- -1.806 -0.242 -3.177 0.086 RESID 99 (L): 5.716 ----- -1.955 -1.494 -0.913 0.046 RESID 100 (D): -1.513 ----- -2.044 -3.018 -5.675 0.726 RESID 101 (L): -0.935 ----- -0.663 -1.073 -0.010 0.809 RESID 102 (F): -1.121 ----- 0.501 -2.809 0.496 -0.478 RESID 103 (T): -11.490 ----- 0.907 -2.970 1.458 -0.867 RESID 104 (A): -6.338 ----- 1.088 -0.389 -0.221 0.140 RESID 105 (L): 0.913 ----- 0.607 -0.513 -2.052 -0.877 RESID 106 (A): -1.864 ----- 3.261 1.154 -1.433 -0.026 RESID 107 (E): 0.729 ----- 0.630 0.660 -1.243 1.133 RESID 108 (E): -4.159 ----- 0.282 -1.703 0.296 0.061 RESID 109 (K): -3.123 ----- -3.287 1.152 -0.357 0.089 RESID 111 (Y): -4.624 ----- 1.803 -1.858 -1.373 -1.796 RESID 112 (A): 2.023 ----- -0.314 0.086 -0.081 -0.034 RESID 113 (I): -0.680 ----- 0.201 2.534 0.541 0.209 RESID 114 (F): 0.329 ----- 0.585 -1.841 0.444 -0.474 RESID 115 (H): -2.649 ----- -0.456 -0.335 1.211 -0.278 RESID 116 (F): -4.448 ----- 0.426 1.945 -2.099 0.702 RESID 117 (T): 2.009 ----- -2.581 1.071 -1.258 -0.049 RESID 118 (G): -4.375 ----- 5.356 -0.584 ----- -0.818 RESID 120 (V): 0.509 ----- -1.006 3.363 -2.652 0.256 RESID 121 (S): -4.669 ----- -0.621 -0.488 -2.143 -0.010 RESID 122 (Y): 1.532 ----- -2.821 -2.316 0.101 -1.901 RESID 123 (L): -3.880 ----- -0.249 -0.994 -0.298 -0.592 RESID 124 (I): -4.184 ----- -0.636 -1.428 -0.864 -0.518 RESID 125 (R): -4.747 ----- -0.292 -0.419 -2.356 -1.031 RESID 126 (I): 5.053 ----- 0.326 -3.117 -2.879 -0.505 RESID 127 (R): -3.401 ----- 0.618 1.306 -1.916 0.143 RESID 128 (A): 2.158 ----- 0.852 -0.041 0.015 0.029 RESID 129 (A): 0.158 ----- 1.728 0.687 -1.783 0.476 RESID 130 (L): -2.167 ----- 0.201 -1.001 -1.134 0.193 RESID 131 (K): 3.861 ----- 1.882 0.030 0.170 1.032 RESID 132 (K): 1.116 ----- -0.576 -0.321 -0.005 0.050 RESID 133 (K): 0.635 ----- -1.382 -0.803 -0.267 0.019 RESID 134 (N): -5.008 ----- 0.728 0.416 -1.031 -0.342 RESID 135 (Y): -0.066 ----- 1.387 -0.441 -1.789 0.033 RESID 136 (K): -2.203 ----- 0.182 0.447 -2.544 0.315 RESID 137 (L): 1.246 ----- -1.151 -1.663 1.864 0.229 RESID 140 (Y): 8.779 ----- -1.459 -1.301 -0.708 1.530 RESID 141 (G): -1.151 ----- 9.522 -0.485 ----- 0.029 RESID 142 (L): -2.951 ----- -2.050 -1.257 1.638 -0.550 RESID 143 (F): -3.100 ----- -0.150 -1.544 1.931 -0.181 RESID 144 (K): -4.339 ----- 1.098 1.438 2.027 -0.063 RESID 145 (N): 3.356 ----- -0.146 0.420 -1.265 0.913 RESID 146 (Q): 0.112 ----- -0.067 -0.970 -1.205 0.317 RESID 147 (T): -1.424 ----- -0.389 -0.162 1.224 0.509 RESID 148 (L): -1.104 ----- 1.416 0.329 -1.085 0.000 RESID 149 (V): 3.037 ----- 1.325 0.580 -3.610 0.737 RESID 151 (L): 7.050 ----- 0.489 -0.919 1.098 -0.011 RESID 152 (K): 3.403 ----- 0.056 -1.614 -2.198 0.347 RESID 153 (I): -1.890 ----- 1.932 -0.920 1.062 -0.167 RESID 154 (T): -2.271 ----- 1.578 -0.217 0.235 0.992 RESID 155 (T): -5.412 ----- -0.224 -1.565 0.599 -0.006 RESID 156 (E): -2.824 ----- -1.116 -2.423 -0.611 0.379 RESID 157 (K): 2.025 ----- -1.137 1.036 -0.459 -0.159 RESID 158 (E): -4.323 ----- 0.293 -0.506 -0.187 0.192 RESID 159 (L): -2.306 ----- -2.149 -5.120 -2.363 -0.530 RESID 160 (I): 2.685 ----- 0.109 0.584 0.411 0.305 RESID 161 (K): -2.954 ----- 2.201 0.352 -1.427 0.011 RESID 162 (E): -0.028 ----- 0.889 -0.328 -1.500 0.482 RESID 163 (L): -0.332 ----- -0.545 -0.355 -1.691 0.189 RESID 164 (G): -1.622 ----- 0.225 -0.591 ----- -0.006 RESID 165 (F): -0.100 ----- 0.067 -0.641 -0.203 -0.884 RESID 166 (T): 5.100 ----- 1.785 2.748 -2.186 1.205 RESID 167 (Y): 3.976 ----- -1.952 1.824 -2.371 0.540 RESID 168 (R): 0.006 ----- 0.764 -1.477 -1.595 -1.565 RESID 169 (I): 2.410 ----- -0.416 2.743 -4.731 0.122 RESID 171 (K): -5.922 ----- -1.144 -1.484 0.364 -0.361 RESID 172 (K): 1.179 ----- -0.283 -1.171 -1.506 0.280 RESID 173 (R): 3.350 ----- -2.453 0.954 0.510 -0.828 DATA CS_STAT_INFO N RMS: 3.740 ppm Count: 164 Average Difference: 0.692 +/- 3.687 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: 1.542 ppm Count: 160 Average Difference: -0.050 +/- 1.546 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 164 Average Difference: 0.266 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.753 ppm Count: 156 Average Difference: 1.035 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 164 Average Difference: -0.118 +/- 0.643 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 118.502 1.435 RESID 2 (L): C 175.307 175.307 175.553 -0.246 RESID 2 (L): CA 54.292 54.292 53.583 0.709 RESID 2 (L): CB 42.684 42.684 44.589 -1.905 RESID 2 (L): H 9.251 9.251 7.863 1.388 RESID 3 (T): N 111.335 111.335 110.860 0.475 RESID 3 (T): C 175.854 175.854 175.695 0.159 RESID 3 (T): CA 60.540 60.540 60.277 0.263 RESID 3 (T): CB 70.782 70.782 71.064 -0.283 RESID 3 (T): H 8.677 8.677 8.275 0.402 RESID 4 (L): N 120.988 120.988 122.264 -1.276 RESID 4 (L): C 178.391 178.391 178.470 -0.079 RESID 4 (L): CA 58.064 58.064 57.836 0.228 RESID 4 (L): CB 39.261 39.261 42.159 -2.898 RESID 4 (L): H 7.746 7.746 7.929 -0.183 RESID 5 (I): N 114.236 114.236 118.170 -3.934 RESID 5 (I): C 178.339 178.339 177.986 0.353 RESID 5 (I): CA 63.582 63.582 65.286 -1.704 RESID 5 (I): CB 36.799 36.799 37.437 -0.638 RESID 5 (I): H 7.821 7.821 7.701 0.120 RESID 6 (Q): N 120.399 120.399 119.099 1.300 RESID 6 (Q): C 178.783 178.783 178.714 0.069 RESID 6 (Q): CA 58.220 58.220 59.572 -1.352 RESID 6 (Q): CB 28.115 28.115 27.855 0.260 RESID 6 (Q): H 7.810 7.810 7.755 0.055 RESID 7 (G): N 106.277 106.277 105.175 1.102 RESID 7 (G): C 174.554 174.554 175.871 -1.317 RESID 7 (G): CA 46.934 46.934 46.980 -0.046 RESID 7 (G): H 8.733 8.733 8.080 0.653 RESID 8 (K): N 119.991 119.991 121.643 -1.652 RESID 8 (K): C 179.433 179.433 178.645 0.788 RESID 8 (K): CA 59.892 59.892 58.141 1.751 RESID 8 (K): CB 31.332 31.332 32.176 -0.844 RESID 8 (K): H 8.688 8.688 7.565 1.123 RESID 9 (K): N 119.175 119.175 120.071 -0.896 RESID 9 (K): CA 59.382 59.382 60.111 -0.729 RESID 9 (K): CB 31.435 31.435 32.435 -1.000 RESID 9 (K): H 8.015 8.015 8.023 -0.008 RESID 10 (I): N 120.308 120.308 116.670 3.638 RESID 10 (I): C 177.766 177.766 177.445 0.321 RESID 10 (I): CA 64.676 64.676 64.935 -0.259 RESID 10 (I): CB 36.313 36.313 37.425 -1.112 RESID 10 (I): H 7.967 7.967 8.168 -0.201 RESID 11 (V): N 119.130 119.130 120.261 -1.131 RESID 11 (V): C 176.606 176.606 178.200 -1.594 RESID 11 (V): CA 67.640 67.640 66.513 1.127 RESID 11 (V): CB 30.209 30.209 30.581 -0.371 RESID 11 (V): H 8.128 8.128 7.682 0.446 RESID 12 (N): N 115.822 115.822 117.600 -1.778 RESID 12 (N): C 177.375 177.375 177.108 0.267 RESID 12 (N): CA 55.970 55.970 56.464 -0.493 RESID 12 (N): CB 37.563 37.563 38.639 -1.076 RESID 12 (N): H 8.203 8.203 7.834 0.369 RESID 13 (H): N 117.659 117.659 116.430 1.229 RESID 13 (H): C 177.287 177.287 177.042 0.245 RESID 13 (H): CA 58.687 58.687 58.044 0.643 RESID 13 (H): CB 30.021 30.021 30.365 -0.344 RESID 13 (H): H 7.861 7.861 7.957 -0.096 RESID 14 (L): N 115.595 115.595 119.843 -4.248 RESID 14 (L): C 179.092 179.092 177.732 1.360 RESID 14 (L): CA 56.641 56.641 56.736 -0.095 RESID 14 (L): CB 41.020 41.020 42.625 -1.605 RESID 14 (L): H 8.376 8.376 8.329 0.047 RESID 15 (R): N 115.006 115.006 118.733 -3.727 RESID 15 (R): C 176.265 176.265 177.170 -0.905 RESID 15 (R): CA 59.884 59.884 57.811 2.073 RESID 15 (R): CB 29.072 29.072 29.239 -0.167 RESID 15 (R): H 8.074 8.074 8.188 -0.114 RESID 16 (S): N 107.778 107.778 112.277 -4.499 RESID 16 (S): C 176.009 176.009 174.620 1.389 RESID 16 (S): CA 57.244 57.244 59.675 -2.431 RESID 16 (S): CB 63.525 63.525 63.419 0.106 RESID 16 (S): H 7.136 7.136 8.201 -1.065 RESID 17 (R): N 121.532 121.532 119.308 2.224 RESID 17 (R): C 174.482 174.482 175.504 -1.022 RESID 17 (R): CA 56.322 56.322 54.671 1.651 RESID 17 (R): CB 31.830 31.830 31.183 0.646 RESID 17 (R): H 7.913 7.913 7.461 0.452 RESID 18 (L): N 121.305 121.305 120.452 0.853 RESID 18 (L): C 176.283 176.283 175.750 0.533 RESID 18 (L): CA 54.698 54.698 55.107 -0.409 RESID 18 (L): CB 43.055 43.055 43.032 0.023 RESID 18 (L): H 8.812 8.812 7.564 1.248 RESID 19 (A): N 125.293 125.293 121.216 4.077 RESID 19 (A): C 173.780 173.780 175.170 -1.390 RESID 19 (A): CA 50.802 50.802 51.877 -1.075 RESID 19 (A): CB 22.853 22.853 21.773 1.080 RESID 19 (A): H 8.790 8.790 7.861 0.929 RESID 20 (F): N 113.117 113.117 114.957 -1.840 RESID 20 (F): C 172.708 172.708 173.042 -0.334 RESID 20 (F): CA 55.598 55.598 56.751 -1.153 RESID 20 (F): CB 41.725 41.725 42.389 -0.664 RESID 20 (F): H 8.925 8.925 8.740 0.185 RESID 21 (E): N 121.532 121.532 122.782 -1.250 RESID 21 (E): C 174.830 174.830 175.493 -0.663 RESID 21 (E): CA 54.963 54.963 54.853 0.110 RESID 21 (E): CB 30.343 30.343 30.699 -0.356 RESID 21 (E): H 7.972 7.972 9.207 -1.235 RESID 22 (Y): N 125.339 125.339 127.743 -2.404 RESID 22 (Y): C 174.864 174.864 175.572 -0.708 RESID 22 (Y): CA 55.288 55.288 57.871 -2.583 RESID 22 (Y): CB 39.859 39.859 39.801 0.058 RESID 22 (Y): H 9.016 9.016 7.855 1.161 RESID 23 (N): N 127.024 127.024 127.657 -0.633 RESID 23 (N): C 175.410 175.410 174.882 0.528 RESID 23 (N): CA 53.054 53.054 53.642 -0.587 RESID 23 (N): CB 36.261 36.261 36.974 -0.713 RESID 23 (N): H 9.181 9.181 9.317 -0.136 RESID 24 (G): N 102.755 102.755 102.096 0.659 RESID 24 (G): C 173.626 173.626 174.532 -0.906 RESID 24 (G): CA 44.935 44.935 45.069 -0.134 RESID 24 (G): H 8.666 8.666 8.296 0.370 RESID 25 (Q): N 118.722 118.722 120.261 -1.539 RESID 25 (Q): C 173.657 173.657 174.803 -1.146 RESID 25 (Q): CA 53.233 53.233 54.918 -1.685 RESID 25 (Q): CB 30.805 30.805 30.637 0.168 RESID 25 (Q): H 7.708 7.708 8.036 -0.328 RESID 26 (L): N 123.526 123.526 121.350 2.176 RESID 26 (L): C 175.842 175.842 176.219 -0.377 RESID 26 (L): CA 53.986 53.986 53.910 0.076 RESID 26 (L): CB 40.807 40.807 43.132 -2.325 RESID 26 (L): H 8.543 8.543 8.395 0.148 RESID 27 (I): N 129.462 129.462 124.990 4.472 RESID 27 (I): C 175.085 175.085 174.546 0.539 RESID 27 (I): CA 58.973 58.973 58.902 0.071 RESID 27 (I): CB 35.552 35.552 37.907 -2.355 RESID 27 (I): H 8.989 8.989 9.009 -0.020 RESID 28 (K): N 125.157 125.157 127.134 -1.977 RESID 28 (K): C 176.725 176.725 175.612 1.113 RESID 28 (K): CA 56.810 56.810 55.859 0.951 RESID 28 (K): CB 31.817 31.817 33.272 -1.455 RESID 28 (K): H 8.311 8.311 8.451 -0.140 RESID 29 (I): N 125.565 125.565 114.489 11.076 RESID 29 (I): C 175.685 175.685 174.079 1.606 RESID 29 (I): CA 60.405 60.405 59.560 0.845 RESID 29 (I): CB 37.031 37.031 40.542 -3.511 RESID 29 (I): H 8.209 8.209 7.797 0.412 RESID 30 (L): N 127.831 127.831 116.659 11.172 RESID 30 (L): C 178.794 178.794 177.535 1.259 RESID 30 (L): CA 54.443 54.443 52.781 1.662 RESID 30 (L): CB 40.836 40.836 44.275 -3.438 RESID 30 (L): H 9.027 9.027 7.996 1.031 RESID 31 (S): N 116.864 116.864 115.654 1.210 RESID 31 (S): C 177.464 177.464 176.350 1.114 RESID 31 (S): CA 61.180 61.180 61.160 0.020 RESID 31 (S): CB 62.105 62.105 62.605 -0.500 RESID 31 (S): H 8.887 8.887 8.668 0.219 RESID 32 (K): N 114.825 114.825 121.475 -6.650 RESID 32 (K): C 176.243 176.243 176.285 -0.042 RESID 32 (K): CA 57.292 57.292 58.598 -1.306 RESID 32 (K): CB 30.266 30.266 32.289 -2.023 RESID 32 (K): H 8.290 8.290 8.438 -0.148 RESID 33 (N): N 117.564 117.564 113.128 4.436 RESID 33 (N): C 172.253 172.253 174.154 -1.901 RESID 33 (N): CA 52.091 52.091 51.834 0.257 RESID 33 (N): CB 38.339 38.339 39.245 -0.906 RESID 33 (N): H 8.051 8.051 7.851 0.200 RESID 34 (I): N 118.949 118.949 120.284 -1.335 RESID 34 (I): C 175.343 175.343 174.952 0.391 RESID 34 (I): CA 60.553 60.553 59.560 0.993 RESID 34 (I): CB 38.867 38.867 38.519 0.348 RESID 34 (I): H 7.670 7.670 8.028 -0.358 RESID 35 (V): N 128.355 128.355 126.260 2.095 RESID 35 (V): C 175.543 175.543 174.696 0.847 RESID 35 (V): CA 60.014 60.014 60.119 -0.105 RESID 35 (V): CB 34.231 34.231 35.064 -0.833 RESID 35 (V): H 9.698 9.698 9.249 0.449 RESID 36 (A): N 129.553 129.553 132.059 -2.506 RESID 36 (A): C 177.015 177.015 176.668 0.347 RESID 36 (A): CA 52.396 52.396 50.934 1.462 RESID 36 (A): CB 17.622 17.622 18.286 -0.664 RESID 36 (A): H 8.917 8.917 8.690 0.227 RESID 37 (V): N 115.006 115.006 120.119 -5.113 RESID 37 (V): C 174.649 174.649 176.805 -2.156 RESID 37 (V): CA 59.321 59.321 59.716 -0.395 RESID 37 (V): CB 32.386 32.386 33.553 -1.167 RESID 37 (V): H 8.214 8.214 7.569 0.645 RESID 38 (G): N 109.387 109.387 108.142 1.245 RESID 38 (G): C 174.152 174.152 176.488 -2.336 RESID 38 (G): CA 45.497 45.497 45.917 -0.420 RESID 38 (G): H 8.677 8.677 7.863 0.814 RESID 39 (S): N 116.776 116.776 119.786 -3.010 RESID 39 (S): C 175.129 175.129 176.606 -1.477 RESID 39 (S): CA 60.036 60.036 62.424 -2.388 RESID 39 (S): CB 61.522 61.522 63.395 -1.873 RESID 39 (S): H 9.705 9.705 8.316 1.389 RESID 40 (L): N 113.696 113.696 118.888 -5.192 RESID 40 (L): C 180.558 180.558 177.744 2.814 RESID 40 (L): CA 58.373 58.373 56.648 1.725 RESID 40 (L): CB 41.877 41.877 41.353 0.524 RESID 40 (L): H 7.311 7.311 7.607 -0.296 RESID 41 (R): N 121.162 121.162 116.470 4.692 RESID 41 (R): C 176.964 176.964 177.083 -0.119 RESID 41 (R): CA 58.451 58.451 55.916 2.535 RESID 41 (R): CB 28.205 28.205 31.148 -2.942 RESID 41 (R): H 6.999 6.999 7.805 -0.806 RESID 42 (R): N 111.109 111.109 119.331 -8.222 RESID 42 (R): C 172.564 172.564 176.011 -3.447 RESID 42 (R): CA 56.380 56.380 56.121 0.259 RESID 42 (R): CB 28.349 28.349 30.710 -2.361 RESID 42 (R): H 7.041 7.041 7.626 -0.585 RESID 43 (E): N 111.924 111.924 116.034 -4.110 RESID 43 (E): C 176.202 176.202 174.978 1.224 RESID 43 (E): CA 56.454 56.454 57.460 -1.006 RESID 43 (E): CB 25.301 25.301 27.323 -2.022 RESID 43 (E): H 7.757 7.757 8.026 -0.269 RESID 44 (E): N 117.861 117.861 118.731 -0.870 RESID 44 (E): C 175.197 175.197 176.334 -1.137 RESID 44 (E): CA 56.128 56.128 57.024 -0.896 RESID 44 (E): CB 28.559 28.559 30.573 -2.014 RESID 44 (E): H 7.461 7.461 7.673 -0.212 RESID 45 (K): N 115.051 115.051 121.902 -6.851 RESID 45 (K): C 177.733 177.733 176.606 1.127 RESID 45 (K): CA 59.055 59.055 57.702 1.353 RESID 45 (K): CB 32.027 32.027 33.388 -1.361 RESID 45 (K): H 8.123 8.123 8.659 -0.536 RESID 46 (M): N 114.009 114.009 118.313 -4.304 RESID 46 (M): C 174.067 174.067 174.836 -0.769 RESID 46 (M): CA 52.477 52.477 54.367 -1.890 RESID 46 (M): CB 33.974 33.974 33.902 0.072 RESID 46 (M): H 7.767 7.767 7.463 0.304 RESID 47 (L): N 120.263 120.263 121.499 -1.236 RESID 47 (L): C 177.669 177.669 175.532 2.137 RESID 47 (L): CA 52.201 52.201 53.662 -1.461 RESID 47 (L): CB 42.908 42.908 43.093 -0.184 RESID 47 (L): H 9.481 9.481 8.370 1.111 RESID 48 (N): N 118.632 118.632 117.421 1.211 RESID 48 (N): C 174.715 174.715 173.999 0.716 RESID 48 (N): CA 55.501 55.501 54.236 1.266 RESID 48 (N): CB 38.828 38.828 40.565 -1.737 RESID 48 (N): H 9.388 9.388 9.008 0.380 RESID 49 (D): N 115.867 115.867 115.629 0.238 RESID 49 (D): C 174.111 174.111 174.463 -0.352 RESID 49 (D): CA 51.201 51.201 52.244 -1.043 RESID 49 (D): CB 40.077 40.077 43.976 -3.899 RESID 49 (D): H 7.670 7.670 7.870 -0.200 RESID 50 (V): N 119.185 119.185 119.657 -0.472 RESID 50 (V): C 172.333 172.333 174.516 -2.183 RESID 50 (V): CA 61.915 61.915 61.596 0.319 RESID 50 (V): CB 32.965 32.965 33.330 -0.365 RESID 50 (V): H 8.339 8.339 7.736 0.603 RESID 51 (D): N 124.704 124.704 127.121 -2.417 RESID 51 (D): C 173.725 173.725 175.124 -1.399 RESID 51 (D): CA 53.028 53.028 53.603 -0.575 RESID 51 (D): CB 43.829 43.829 42.868 0.961 RESID 51 (D): H 8.984 8.984 8.588 0.396 RESID 52 (L): N 120.943 120.943 122.768 -1.825 RESID 52 (L): C 173.045 173.045 174.181 -1.136 RESID 52 (L): CA 52.871 52.871 54.144 -1.273 RESID 52 (L): CB 44.253 44.253 46.553 -2.300 RESID 52 (L): H 9.081 9.081 8.169 0.912 RESID 53 (L): N 123.027 123.027 126.091 -3.064 RESID 53 (L): C 173.750 173.750 175.038 -1.288 RESID 53 (L): CA 52.333 52.333 53.725 -1.392 RESID 53 (L): CB 45.008 45.008 44.983 0.025 RESID 53 (L): H 9.146 9.146 9.275 -0.129 RESID 54 (I): N 126.562 126.562 126.951 -0.389 RESID 54 (I): C 175.132 175.132 175.137 -0.005 RESID 54 (I): CA 58.598 58.598 59.826 -1.228 RESID 54 (I): CB 38.561 38.561 40.205 -1.644 RESID 54 (I): H 9.440 9.440 9.250 0.190 RESID 55 (I): N 126.879 126.879 128.074 -1.195 RESID 55 (I): C 175.655 175.655 175.441 0.214 RESID 55 (I): CA 57.561 57.561 60.322 -2.761 RESID 55 (I): CB 34.306 34.306 39.997 -5.691 RESID 55 (I): H 9.381 9.381 8.428 0.953 RESID 56 (V): N 128.936 128.936 126.303 2.633 RESID 56 (V): C 176.389 176.389 174.395 1.994 RESID 56 (V): CA 58.630 58.630 58.552 0.078 RESID 56 (V): CB 32.784 32.784 33.399 -0.615 RESID 56 (V): H 9.227 9.227 8.974 0.253 RESID 58 (E): N 112.423 112.423 119.696 -7.273 RESID 58 (E): C 175.946 175.946 176.681 -0.735 RESID 58 (E): CA 54.300 54.300 55.250 -0.950 RESID 58 (E): CB 32.097 32.097 31.007 1.090 RESID 58 (E): H 6.685 6.685 7.926 -1.241 RESID 59 (K): N 125.293 125.293 119.994 5.299 RESID 59 (K): C 179.248 179.248 176.146 3.102 RESID 59 (K): CA 59.774 59.774 56.502 3.272 RESID 59 (K): CB 31.077 31.077 32.150 -1.073 RESID 59 (K): H 9.108 9.108 8.542 0.566 RESID 60 (K): N 117.408 117.408 117.024 0.384 RESID 60 (K): C 177.198 177.198 177.852 -0.654 RESID 60 (K): CA 58.213 58.213 56.605 1.608 RESID 60 (K): CB 30.583 30.583 33.108 -2.525 RESID 60 (K): H 9.102 9.102 7.421 1.681 RESID 61 (L): N 114.779 114.779 121.135 -6.356 RESID 61 (L): C 178.790 178.790 178.693 0.097 RESID 61 (L): CA 55.024 55.024 57.536 -2.512 RESID 61 (L): CB 40.864 40.864 41.264 -0.401 RESID 61 (L): H 7.455 7.455 7.699 -0.244 RESID 62 (L): N 119.629 119.629 117.977 1.652 RESID 62 (L): C 177.762 177.762 178.006 -0.244 RESID 62 (L): CA 58.198 58.198 57.863 0.335 RESID 62 (L): CB 40.731 40.731 41.761 -1.030 RESID 62 (L): H 7.714 7.714 7.493 0.221 RESID 63 (K): N 112.921 112.921 117.249 -4.328 RESID 63 (K): C 175.386 175.386 177.844 -2.458 RESID 63 (K): CA 57.356 57.356 57.230 0.126 RESID 63 (K): CB 30.963 30.963 32.745 -1.782 RESID 63 (K): H 7.751 7.751 8.541 -0.790 RESID 64 (H): N 112.468 112.468 117.689 -5.221 RESID 64 (H): C 176.081 176.081 175.731 0.350 RESID 64 (H): CA 55.769 55.769 57.502 -1.733 RESID 64 (H): CB 32.370 32.370 31.361 1.009 RESID 64 (H): H 7.697 7.697 7.952 -0.255 RESID 65 (V): N 117.499 117.499 119.081 -1.582 RESID 65 (V): C 174.301 174.301 176.699 -2.398 RESID 65 (V): CA 66.330 66.330 63.493 2.837 RESID 65 (V): CB 29.360 29.360 31.406 -2.046 RESID 65 (V): H 6.917 6.917 7.388 -0.471 RESID 66 (L): N 113.873 113.873 118.980 -5.107 RESID 66 (L): CA 57.850 57.850 57.937 -0.087 RESID 66 (L): CB 36.058 36.058 39.149 -3.091 RESID 66 (L): H 9.102 9.102 8.159 0.943 RESID 68 (N): N 110.792 110.792 118.012 -7.220 RESID 68 (N): C 174.877 174.877 173.331 1.546 RESID 68 (N): CA 50.815 50.815 52.447 -1.632 RESID 68 (N): CB 40.311 40.311 40.335 -0.024 RESID 68 (N): H 7.234 7.234 8.464 -1.230 RESID 69 (I): N 122.348 122.348 125.048 -2.700 RESID 69 (I): CA 59.912 59.912 60.218 -0.306 RESID 69 (I): CB 38.038 38.038 40.547 -2.509 RESID 69 (I): H 7.428 7.428 8.695 -1.267 RESID 70 (R): N 125.701 125.701 126.156 -0.455 RESID 70 (R): C 174.596 174.596 173.638 0.958 RESID 70 (R): CA 53.161 53.161 54.613 -1.452 RESID 70 (R): CB 32.453 32.453 32.748 -0.295 RESID 70 (R): H 9.083 9.083 8.679 0.404 RESID 71 (I): N 118.496 118.496 118.312 0.184 RESID 71 (I): C 175.625 175.625 175.857 -0.232 RESID 71 (I): CA 59.776 59.776 59.606 0.170 RESID 71 (I): CB 37.967 37.967 40.388 -2.421 RESID 71 (I): H 7.864 7.864 7.932 -0.068 RESID 72 (K): N 127.423 127.423 125.933 1.490 RESID 72 (K): C 177.659 177.659 177.025 0.634 RESID 72 (K): CA 57.428 57.428 56.486 0.943 RESID 72 (K): CB 31.374 31.374 32.462 -1.088 RESID 72 (K): H 8.720 8.720 8.766 -0.046 RESID 73 (G): N 112.604 112.604 114.185 -1.581 RESID 73 (G): C 173.729 173.729 173.570 0.159 RESID 73 (G): CA 45.831 45.831 45.004 0.827 RESID 73 (G): H 8.930 8.930 9.024 -0.094 RESID 74 (L): N 119.538 119.538 120.036 -0.498 RESID 74 (L): C 175.802 175.802 175.526 0.276 RESID 74 (L): CA 53.661 53.661 53.962 -0.301 RESID 74 (L): CB 44.053 44.053 45.801 -1.748 RESID 74 (L): H 7.547 7.547 8.129 -0.582 RESID 75 (S): N 118.994 118.994 117.632 1.362 RESID 75 (S): C 173.111 173.111 173.446 -0.335 RESID 75 (S): CA 57.696 57.696 58.344 -0.648 RESID 75 (S): CB 63.073 63.073 62.917 0.156 RESID 75 (S): H 9.076 9.076 8.989 0.087 RESID 76 (F): N 117.802 117.802 121.357 -3.555 RESID 76 (F): C 173.564 173.564 174.580 -1.016 RESID 76 (F): CA 55.409 55.409 56.597 -1.188 RESID 76 (F): CB 41.843 41.843 42.182 -0.339 RESID 76 (F): H 8.119 8.119 7.769 0.350 RESID 77 (S): N 113.918 113.918 117.500 -3.582 RESID 77 (S): C 173.194 173.194 173.167 0.027 RESID 77 (S): CA 55.999 55.999 57.385 -1.385 RESID 77 (S): CB 65.218 65.218 65.684 -0.466 RESID 77 (S): H 8.989 8.989 8.443 0.546 RESID 78 (V): N 123.662 123.662 125.918 -2.256 RESID 78 (V): C 176.057 176.057 176.259 -0.202 RESID 78 (V): CA 62.091 62.091 61.933 0.158 RESID 78 (V): CB 32.294 32.294 31.676 0.618 RESID 78 (V): H 8.995 8.995 8.828 0.167 RESID 79 (K): N 129.417 129.417 128.510 0.907 RESID 79 (K): C 176.436 176.436 174.574 1.862 RESID 79 (K): CA 57.652 57.652 54.890 2.762 RESID 79 (K): CB 32.473 32.473 37.011 -4.538 RESID 79 (K): H 9.425 9.425 8.979 0.446 RESID 80 (V): N 108.616 108.616 121.426 -12.810 RESID 80 (V): CA 59.097 59.097 61.195 -2.098 RESID 80 (V): CB 34.082 34.082 33.856 0.226 RESID 80 (V): H 7.380 7.380 8.459 -1.079 RESID 81 (C): N 123.254 123.254 127.897 -4.643 RESID 81 (C): C 172.053 172.053 173.896 -1.843 RESID 81 (C): CA 59.739 59.739 57.504 2.235 RESID 81 (C): CB 27.332 27.332 28.508 -1.176 RESID 81 (C): H 9.759 9.759 8.677 1.082 RESID 82 (G): N 118.450 118.450 115.610 2.840 RESID 82 (G): C 171.814 171.814 174.854 -3.040 RESID 82 (G): CA 44.353 44.353 46.083 -1.730 RESID 82 (G): H 8.537 8.537 8.594 -0.057 RESID 83 (E): N 113.964 113.964 121.751 -7.787 RESID 83 (E): C 179.320 179.320 177.669 1.651 RESID 83 (E): CA 57.675 57.675 57.157 0.518 RESID 83 (E): CB 29.907 29.907 30.469 -0.562 RESID 83 (E): H 8.473 8.473 8.793 -0.320 RESID 84 (R): N 117.544 117.544 117.933 -0.389 RESID 84 (R): C 177.252 177.252 175.433 1.819 RESID 84 (R): CA 54.504 54.504 55.181 -0.676 RESID 84 (R): CB 31.546 31.546 31.589 -0.043 RESID 84 (R): H 9.760 9.760 8.334 1.426 RESID 85 (K): N 124.160 124.160 120.448 3.712 RESID 85 (K): C 173.379 173.379 175.521 -2.142 RESID 85 (K): CA 55.232 55.232 56.292 -1.060 RESID 85 (K): CB 34.212 34.212 35.046 -0.834 RESID 85 (K): H 8.494 8.494 7.739 0.755 RESID 86 (C): N 126.472 126.472 120.187 6.285 RESID 86 (C): C 171.935 171.935 173.284 -1.349 RESID 86 (C): CA 55.878 55.878 57.302 -1.424 RESID 86 (C): CB 30.304 30.304 30.002 0.302 RESID 86 (C): H 9.221 9.221 8.518 0.703 RESID 87 (V): N 126.426 126.426 124.009 2.417 RESID 87 (V): C 173.760 173.760 174.214 -0.454 RESID 87 (V): CA 61.333 61.333 61.093 0.240 RESID 87 (V): CB 33.338 33.338 33.308 0.030 RESID 87 (V): H 8.623 8.623 9.002 -0.379 RESID 88 (L): N 125.701 125.701 127.399 -1.698 RESID 88 (L): C 175.424 175.424 175.386 0.038 RESID 88 (L): CA 52.085 52.085 53.279 -1.194 RESID 88 (L): CB 44.544 44.544 46.551 -2.007 RESID 88 (L): H 9.592 9.592 9.055 0.537 RESID 89 (F): N 118.314 118.314 123.612 -5.298 RESID 89 (F): C 177.068 177.068 176.017 1.051 RESID 89 (F): CA 55.875 55.875 56.731 -0.856 RESID 89 (F): CB 38.837 38.837 39.048 -0.211 RESID 89 (F): H 8.979 8.979 8.733 0.246 RESID 90 (I): N 119.039 119.039 119.191 -0.152 RESID 90 (I): C 173.692 173.692 174.637 -0.945 RESID 90 (I): CA 58.672 58.672 60.074 -1.402 RESID 90 (I): CB 40.183 40.183 39.571 0.612 RESID 90 (I): H 9.447 9.447 8.504 0.943 RESID 91 (E): N 122.801 122.801 126.854 -4.053 RESID 91 (E): C 175.565 175.565 174.618 0.947 RESID 91 (E): CA 54.465 54.465 54.805 -0.340 RESID 91 (E): CB 29.662 29.662 33.422 -3.760 RESID 91 (E): H 8.360 8.360 8.902 -0.542 RESID 92 (W): N 126.018 126.018 123.301 2.717 RESID 92 (W): C 175.070 175.070 175.075 -0.005 RESID 92 (W): CA 56.190 56.190 56.753 -0.563 RESID 92 (W): CB 30.582 30.582 31.540 -0.958 RESID 92 (W): H 9.425 9.425 8.549 0.876 RESID 93 (E): N 126.381 126.381 119.756 6.625 RESID 93 (E): C 175.637 175.637 176.091 -0.454 RESID 93 (E): CA 56.769 56.769 57.839 -1.070 RESID 93 (E): CB 25.944 25.944 28.841 -2.897 RESID 93 (E): H 8.914 8.914 9.126 -0.212 RESID 94 (K): N 107.891 107.891 110.193 -2.302 RESID 94 (K): C 175.359 175.359 176.063 -0.704 RESID 94 (K): CA 57.429 57.429 57.380 0.049 RESID 94 (K): CB 28.642 28.642 30.582 -1.940 RESID 94 (K): H 8.634 8.634 8.610 0.024 RESID 95 (K): N 120.490 120.490 118.942 1.548 RESID 95 (K): C 174.369 174.369 174.302 0.067 RESID 95 (K): CA 54.353 54.353 54.995 -0.641 RESID 95 (K): CB 34.463 34.463 35.277 -0.814 RESID 95 (K): H 7.924 7.924 7.822 0.102 RESID 96 (T): N 115.278 115.278 112.971 2.307 RESID 96 (T): C 174.317 174.317 173.221 1.096 RESID 96 (T): CA 61.203 61.203 60.574 0.629 RESID 96 (T): CB 69.348 69.348 69.911 -0.563 RESID 96 (T): H 7.967 7.967 7.756 0.211 RESID 97 (Y): N 123.254 123.254 124.373 -1.119 RESID 97 (Y): C 173.320 173.320 174.888 -1.568 RESID 97 (Y): CA 55.884 55.884 55.916 -0.032 RESID 97 (Y): CB 41.136 41.136 41.772 -0.635 RESID 97 (Y): H 9.232 9.232 9.043 0.189 RESID 98 (Q): N 122.574 122.574 118.590 3.984 RESID 98 (Q): C 172.781 172.781 174.395 -1.614 RESID 98 (Q): CA 55.171 55.171 55.034 0.137 RESID 98 (Q): CB 28.399 28.399 30.941 -2.542 RESID 98 (Q): H 9.000 9.000 8.852 0.148 RESID 99 (L): N 130.218 130.218 124.932 5.286 RESID 99 (L): C 172.806 172.806 174.127 -1.321 RESID 99 (L): CA 52.050 52.050 53.673 -1.623 RESID 99 (L): CB 44.752 44.752 45.416 -0.665 RESID 99 (L): H 9.246 9.246 9.118 0.128 RESID 100 (D): N 124.931 124.931 127.279 -2.348 RESID 100 (D): C 172.626 172.626 174.511 -1.885 RESID 100 (D): CA 50.430 50.430 53.024 -2.594 RESID 100 (D): CB 37.328 37.328 43.173 -5.845 RESID 100 (D): H 9.253 9.253 8.602 0.651 RESID 101 (L): N 119.402 119.402 120.016 -0.614 RESID 101 (L): C 173.869 173.869 174.432 -0.563 RESID 101 (L): CA 51.655 51.655 52.877 -1.222 RESID 101 (L): CB 44.166 44.166 43.451 0.715 RESID 101 (L): H 8.726 8.726 7.689 1.037 RESID 102 (F): N 117.952 117.952 118.421 -0.469 RESID 102 (F): C 175.853 175.853 175.762 0.091 RESID 102 (F): CA 53.282 53.282 55.572 -2.290 RESID 102 (F): CB 41.824 41.824 40.649 1.175 RESID 102 (F): H 8.236 8.236 8.722 -0.486 RESID 103 (T): N 106.853 106.853 117.996 -11.143 RESID 103 (T): C 175.154 175.154 173.800 1.354 RESID 103 (T): CA 57.685 57.685 60.452 -2.767 RESID 103 (T): CB 71.037 71.037 69.509 1.528 RESID 103 (T): H 7.917 7.917 8.342 -0.425 RESID 104 (A): N 122.348 122.348 128.677 -6.329 RESID 104 (A): C 175.947 175.947 174.837 1.110 RESID 104 (A): CA 49.807 49.807 50.298 -0.491 RESID 104 (A): CB 22.428 22.428 22.466 -0.038 RESID 104 (A): H 8.930 8.930 8.902 0.028 RESID 105 (L): N 119.855 119.855 119.188 0.667 RESID 105 (L): C 179.628 179.628 179.121 0.507 RESID 105 (L): CA 53.123 53.123 54.547 -1.424 RESID 105 (L): CB 41.334 41.334 43.005 -1.671 RESID 105 (L): H 8.316 8.316 9.456 -1.140 RESID 106 (A): N 123.662 123.662 124.686 -1.024 RESID 106 (A): C 181.056 181.056 178.616 2.440 RESID 106 (A): CA 56.349 56.349 55.046 1.303 RESID 106 (A): CB 17.315 17.315 18.489 -1.174 RESID 106 (A): H 8.306 8.306 8.400 -0.094 RESID 107 (E): N 114.825 114.825 115.044 -0.219 RESID 107 (E): C 177.854 177.854 176.625 1.229 RESID 107 (E): CA 58.386 58.386 57.739 0.647 RESID 107 (E): CB 27.844 27.844 28.557 -0.713 RESID 107 (E): H 9.754 9.754 8.705 1.049 RESID 108 (E): N 115.097 115.097 118.906 -3.809 RESID 108 (E): C 178.001 178.001 177.567 0.434 RESID 108 (E): CA 54.926 54.926 56.956 -2.030 RESID 108 (E): CB 30.001 30.001 29.834 0.167 RESID 108 (E): H 7.859 7.859 7.624 0.235 RESID 109 (K): N 118.360 118.360 120.942 -2.582 RESID 109 (K): C 172.691 172.691 176.679 -3.988 RESID 109 (K): CA 62.902 62.902 62.563 0.339 RESID 109 (K): CB 30.541 30.541 30.525 0.016 RESID 109 (K): H 7.660 7.660 7.260 0.400 RESID 111 (Y): N 114.054 114.054 119.051 -4.997 RESID 111 (Y): C 179.764 179.764 178.123 1.641 RESID 111 (Y): CA 58.998 58.998 61.118 -2.120 RESID 111 (Y): CB 35.956 35.956 37.424 -1.468 RESID 111 (Y): H 6.583 6.583 8.402 -1.819 RESID 112 (A): N 124.749 124.749 121.892 2.857 RESID 112 (A): C 179.430 179.430 179.377 0.053 RESID 112 (A): CA 54.969 54.969 54.824 0.145 RESID 112 (A): CB 18.812 18.812 18.907 -0.095 RESID 112 (A): H 8.753 8.753 8.928 -0.175 RESID 113 (I): N 119.130 119.130 120.324 -1.194 RESID 113 (I): C 178.646 178.646 178.541 0.105 RESID 113 (I): CA 66.401 66.401 64.413 1.988 RESID 113 (I): CB 37.237 37.237 36.602 0.635 RESID 113 (I): H 8.946 8.946 8.567 0.379 RESID 114 (F): N 121.758 121.758 120.862 0.896 RESID 114 (F): C 177.954 177.954 176.888 1.066 RESID 114 (F): CA 59.777 59.777 61.504 -1.727 RESID 114 (F): CB 39.064 39.064 38.493 0.571 RESID 114 (F): H 7.940 7.940 8.544 -0.604 RESID 115 (H): N 116.547 116.547 118.757 -2.210 RESID 115 (H): C 176.161 176.161 176.526 -0.365 RESID 115 (H): CA 59.119 59.119 59.354 -0.235 RESID 115 (H): CB 31.067 31.067 29.807 1.260 RESID 115 (H): H 7.767 7.767 7.777 -0.010 RESID 116 (F): N 109.387 109.387 113.136 -3.749 RESID 116 (F): C 177.282 177.282 176.924 0.358 RESID 116 (F): CA 61.434 61.434 59.669 1.765 RESID 116 (F): CB 37.255 37.255 39.455 -2.200 RESID 116 (F): H 8.989 8.989 8.483 0.506 RESID 117 (T): N 116.864 116.864 115.161 1.703 RESID 117 (T): C 172.889 172.889 174.909 -2.020 RESID 117 (T): CA 66.997 66.997 65.081 1.916 RESID 117 (T): CB 67.948 67.948 69.228 -1.280 RESID 117 (T): H 7.988 7.988 8.242 -0.254 RESID 118 (G): N 103.320 103.320 108.547 -5.227 RESID 118 (G): C 176.912 176.912 171.456 5.456 RESID 118 (G): CA 44.182 44.182 42.526 1.656 RESID 118 (G): H 6.550 6.550 7.187 -0.637 RESID 120 (V): N 120.671 120.671 125.965 -5.294 RESID 120 (V): C 176.283 176.283 177.429 -1.146 RESID 120 (V): CA 66.940 66.940 66.277 0.663 RESID 120 (V): CB 29.852 29.852 31.928 -2.076 RESID 120 (V): H 8.408 8.408 8.470 -0.062 RESID 121 (S): N 111.789 111.789 114.818 -3.029 RESID 121 (S): C 175.658 175.658 176.235 -0.577 RESID 121 (S): CA 60.814 60.814 61.545 -0.731 RESID 121 (S): CB 60.253 60.253 62.520 -2.267 RESID 121 (S): H 8.290 8.290 8.172 0.118 RESID 122 (Y): N 123.254 123.254 122.573 0.681 RESID 122 (Y): C 174.611 174.611 177.037 -2.426 RESID 122 (Y): CA 58.546 58.546 60.630 -2.084 RESID 122 (Y): CB 38.139 38.139 38.211 -0.072 RESID 122 (Y): H 6.303 6.303 7.522 -1.219 RESID 123 (L): N 114.825 114.825 118.855 -4.030 RESID 123 (L): C 178.891 178.891 178.854 0.037 RESID 123 (L): CA 56.779 56.779 57.160 -0.381 RESID 123 (L): CB 40.638 40.638 40.435 0.203 RESID 123 (L): H 6.965 6.965 7.400 -0.435 RESID 124 (I): N 114.915 114.915 118.344 -3.429 RESID 124 (I): C 177.187 177.187 178.018 -0.831 RESID 124 (I): CA 64.431 64.431 63.663 0.768 RESID 124 (I): CB 36.555 36.555 36.208 0.347 RESID 124 (I): H 7.531 7.531 7.651 -0.120 RESID 125 (R): N 115.278 115.278 119.160 -3.882 RESID 125 (R): C 178.473 178.473 178.926 -0.453 RESID 125 (R): CA 58.459 58.459 58.719 -0.260 RESID 125 (R): CB 27.079 27.079 29.579 -2.501 RESID 125 (R): H 6.809 6.809 7.605 -0.796 RESID 126 (I): N 124.160 124.160 118.900 5.260 RESID 126 (I): C 178.172 178.172 177.237 0.935 RESID 126 (I): CA 60.927 60.927 62.477 -1.550 RESID 126 (I): CB 34.466 34.466 37.710 -3.244 RESID 126 (I): H 7.408 7.408 7.410 -0.002 RESID 127 (R): N 117.136 117.136 120.633 -3.497 RESID 127 (R): C 179.227 179.227 178.533 0.694 RESID 127 (R): CA 60.216 60.216 59.726 0.490 RESID 127 (R): CB 27.789 27.789 29.450 -1.661 RESID 127 (R): H 8.230 8.230 8.056 0.174 RESID 128 (A): N 121.305 121.305 120.815 0.490 RESID 128 (A): C 179.933 179.933 179.009 0.924 RESID 128 (A): CA 54.706 54.706 55.087 -0.381 RESID 128 (A): CB 18.338 18.338 18.174 0.164 RESID 128 (A): H 8.666 8.666 7.986 0.680 RESID 129 (A): N 120.943 120.943 121.419 -0.476 RESID 129 (A): C 181.336 181.336 179.838 1.498 RESID 129 (A): CA 54.708 54.708 54.866 -0.158 RESID 129 (A): CB 16.860 16.860 18.272 -1.412 RESID 129 (A): H 7.837 7.837 7.606 0.231 RESID 130 (L): N 117.726 117.726 117.371 0.355 RESID 130 (L): C 179.432 179.432 179.747 -0.315 RESID 130 (L): CA 57.176 57.176 57.909 -0.733 RESID 130 (L): CB 40.566 40.566 41.869 -1.303 RESID 130 (L): H 8.114 8.114 8.012 0.102 RESID 131 (K): N 124.115 124.115 121.713 2.402 RESID 131 (K): C 181.452 181.452 179.380 2.072 RESID 131 (K): CA 58.886 58.886 58.951 -0.065 RESID 131 (K): CB 32.198 32.198 31.900 0.298 RESID 131 (K): H 8.849 8.849 7.848 1.001 RESID 132 (K): N 119.447 119.447 117.737 1.710 RESID 132 (K): C 177.607 177.607 177.756 -0.149 RESID 132 (K): CA 57.952 57.952 58.398 -0.446 RESID 132 (K): CB 31.425 31.425 31.774 -0.349 RESID 132 (K): H 7.778 7.778 8.420 -0.642 RESID 133 (K): N 116.638 116.638 115.166 1.472 RESID 133 (K): C 174.681 174.681 175.833 -1.152 RESID 133 (K): CA 55.078 55.078 55.377 -0.299 RESID 133 (K): CB 31.640 31.640 32.618 -0.978 RESID 133 (K): H 7.617 7.617 7.596 0.021 RESID 134 (N): N 110.792 110.792 115.800 -5.008 RESID 134 (N): C 174.034 174.034 173.307 0.727 RESID 134 (N): CA 54.615 54.615 54.347 0.268 RESID 134 (N): CB 36.052 36.052 36.591 -0.539 RESID 134 (N): H 8.123 8.123 8.746 -0.623 RESID 135 (Y): N 115.867 115.867 117.107 -1.240 RESID 135 (Y): C 175.122 175.122 173.952 1.170 RESID 135 (Y): CA 56.752 56.752 57.305 -0.553 RESID 135 (Y): CB 41.916 41.916 43.889 -1.973 RESID 135 (Y): H 8.133 8.133 8.030 0.103 RESID 136 (K): N 119.870 119.870 122.701 -2.831 RESID 136 (K): C 174.324 174.324 174.101 0.223 RESID 136 (K): CA 55.181 55.181 54.656 0.526 RESID 136 (K): CB 34.073 34.073 36.427 -2.354 RESID 136 (K): H 9.234 9.234 8.840 0.394 RESID 137 (L): N 129.708 129.708 128.161 1.547 RESID 137 (L): C 173.798 173.798 174.785 -0.987 RESID 137 (L): CA 52.834 52.834 54.402 -1.568 RESID 137 (L): CB 44.983 44.983 43.797 1.186 RESID 137 (L): H 8.959 8.959 8.745 0.214 RESID 140 (Y): N 120.580 120.580 114.393 6.187 RESID 140 (Y): C 174.705 174.705 176.202 -1.497 RESID 140 (Y): CA 56.452 56.452 58.163 -1.712 RESID 140 (Y): CB 38.301 38.301 38.493 -0.192 RESID 140 (Y): H 8.962 8.962 7.432 1.530 RESID 141 (G): N 104.986 104.986 105.674 -0.688 RESID 141 (G): C 181.854 181.854 172.360 9.494 RESID 141 (G): CA 44.122 44.122 44.582 -0.460 RESID 141 (G): H 7.555 7.555 7.600 -0.045 RESID 142 (L): N 118.269 118.269 121.129 -2.860 RESID 142 (L): C 174.067 174.067 176.089 -2.022 RESID 142 (L): CA 52.502 52.502 53.707 -1.205 RESID 142 (L): CB 44.542 44.542 43.041 1.501 RESID 142 (L): H 7.794 7.794 8.416 -0.622 RESID 143 (F): N 122.076 122.076 124.725 -2.649 RESID 143 (F): C 175.199 175.199 175.320 -0.121 RESID 143 (F): CA 56.032 56.032 57.671 -1.639 RESID 143 (F): CB 42.070 42.070 40.398 1.671 RESID 143 (F): H 9.522 9.522 9.601 -0.079 RESID 144 (K): N 121.305 121.305 125.364 -4.059 RESID 144 (K): C 176.917 176.917 176.061 0.856 RESID 144 (K): CA 55.356 55.356 54.215 1.141 RESID 144 (K): CB 33.679 33.679 32.861 0.818 RESID 144 (K): H 9.076 9.076 9.258 -0.182 RESID 145 (N): N 126.834 126.834 124.868 1.966 RESID 145 (N): C 175.070 175.070 175.374 -0.304 RESID 145 (N): CA 54.764 54.764 54.217 0.548 RESID 145 (N): CB 36.430 36.430 38.163 -1.733 RESID 145 (N): H 9.618 9.618 9.210 0.408 RESID 146 (Q): N 110.112 110.112 111.139 -1.027 RESID 146 (Q): C 175.198 175.198 175.092 0.106 RESID 146 (Q): CA 56.896 56.896 57.704 -0.808 RESID 146 (Q): CB 26.368 26.368 27.476 -1.108 RESID 146 (Q): H 9.140 9.140 8.908 0.232 RESID 147 (T): N 116.003 116.003 115.954 0.049 RESID 147 (T): C 173.224 173.224 173.181 0.043 RESID 147 (T): CA 61.450 61.450 61.374 0.076 RESID 147 (T): CB 70.285 70.285 70.025 0.260 RESID 147 (T): H 8.069 8.069 7.647 0.422 RESID 148 (L): N 129.281 129.281 129.705 -0.424 RESID 148 (L): C 176.703 176.703 175.310 1.393 RESID 148 (L): CA 55.466 55.466 54.959 0.507 RESID 148 (L): CB 41.725 41.725 42.675 -0.950 RESID 148 (L): H 8.831 8.831 8.771 0.060 RESID 149 (V): N 130.189 130.189 126.842 3.347 RESID 149 (V): C 175.012 175.012 173.800 1.212 RESID 149 (V): CA 59.269 59.269 58.502 0.768 RESID 149 (V): CB 31.456 31.456 35.153 -3.697 RESID 149 (V): H 9.243 9.243 8.377 0.866 RESID 151 (L): N 123.481 123.481 117.318 6.163 RESID 151 (L): C 177.679 177.679 176.905 0.774 RESID 151 (L): CA 53.997 53.997 54.266 -0.269 RESID 151 (L): CB 43.619 43.619 43.329 0.290 RESID 151 (L): H 8.080 8.080 8.065 0.015 RESID 152 (K): N 126.381 126.381 120.376 6.005 RESID 152 (K): C 175.115 175.115 175.233 -0.118 RESID 152 (K): CA 54.596 54.596 56.309 -1.713 RESID 152 (K): CB 29.065 29.065 32.352 -3.287 RESID 152 (K): H 9.112 9.112 8.790 0.322 RESID 153 (I): N 113.737 113.737 116.331 -2.594 RESID 153 (I): C 175.748 175.748 173.721 2.027 RESID 153 (I): CA 58.389 58.389 59.303 -0.915 RESID 153 (I): CB 41.803 41.803 41.192 0.611 RESID 153 (I): H 7.304 7.304 7.633 -0.329 RESID 154 (T): N 110.656 110.656 112.995 -2.339 RESID 154 (T): C 174.864 174.864 173.334 1.530 RESID 154 (T): CA 62.141 62.141 61.814 0.327 RESID 154 (T): CB 70.413 70.413 69.760 0.653 RESID 154 (T): H 9.382 9.382 8.388 0.994 RESID 155 (T): N 110.746 110.746 116.071 -5.325 RESID 155 (T): C 174.718 174.718 175.032 -0.314 RESID 155 (T): CA 58.785 58.785 60.986 -2.201 RESID 155 (T): CB 72.277 72.277 71.109 1.168 RESID 155 (T): H 7.746 7.746 7.615 0.131 RESID 156 (E): N 122.302 122.302 123.588 -1.286 RESID 156 (E): C 177.289 177.289 177.877 -0.588 RESID 156 (E): CA 58.824 58.824 60.684 -1.860 RESID 156 (E): CB 28.381 28.381 29.097 -0.716 RESID 156 (E): H 9.490 9.490 9.063 0.427 RESID 157 (K): N 118.905 118.905 118.472 0.433 RESID 157 (K): C 178.241 178.241 179.063 -0.822 RESID 157 (K): CA 59.765 59.765 58.154 1.611 RESID 157 (K): CB 31.278 31.278 31.862 -0.584 RESID 157 (K): H 8.329 8.329 8.272 0.057 RESID 158 (E): N 116.230 116.230 120.638 -4.408 RESID 158 (E): C 178.988 178.988 178.629 0.359 RESID 158 (E): CA 58.256 58.256 58.702 -0.446 RESID 158 (E): CB 29.058 29.058 28.881 0.177 RESID 158 (E): H 7.611 7.611 8.201 -0.590 RESID 159 (L): N 118.978 118.978 120.726 -1.748 RESID 159 (L): C 176.347 176.347 178.394 -2.047 RESID 159 (L): CA 53.239 53.239 58.256 -5.017 RESID 159 (L): CB 39.543 39.543 41.849 -2.305 RESID 159 (L): H 7.704 7.704 8.267 -0.563 RESID 160 (I): N 117.227 117.227 115.621 1.606 RESID 160 (I): C 177.219 177.219 177.769 -0.550 RESID 160 (I): CA 65.615 65.615 64.724 0.891 RESID 160 (I): CB 37.557 37.557 37.244 0.313 RESID 160 (I): H 7.886 7.886 7.293 0.593 RESID 161 (K): N 115.912 115.912 118.798 -2.886 RESID 161 (K): C 180.990 180.990 178.731 2.259 RESID 161 (K): CA 58.631 58.631 58.093 0.538 RESID 161 (K): CB 30.748 30.748 31.886 -1.138 RESID 161 (K): H 7.536 7.536 7.720 -0.184 RESID 162 (E): N 120.852 120.852 119.173 1.679 RESID 162 (E): C 178.793 178.793 177.730 1.063 RESID 162 (E): CA 57.982 57.982 58.139 -0.157 RESID 162 (E): CB 27.792 27.792 29.751 -1.959 RESID 162 (E): H 8.392 8.392 7.908 0.484 RESID 163 (L): N 115.912 115.912 116.861 -0.949 RESID 163 (L): C 176.370 176.370 177.081 -0.711 RESID 163 (L): CA 55.094 55.094 55.676 -0.582 RESID 163 (L): CB 41.174 41.174 43.132 -1.958 RESID 163 (L): H 8.031 8.031 7.825 0.206 RESID 164 (G): N 103.160 103.160 105.319 -2.159 RESID 164 (G): C 174.240 174.240 174.009 0.231 RESID 164 (G): CA 44.302 44.302 44.828 -0.526 RESID 164 (G): H 7.625 7.625 8.141 -0.516 RESID 165 (F): N 117.952 117.952 118.877 -0.925 RESID 165 (F): C 174.556 174.556 174.902 -0.346 RESID 165 (F): CA 55.465 55.465 55.981 -0.516 RESID 165 (F): CB 40.762 40.762 42.309 -1.547 RESID 165 (F): H 7.283 7.283 7.999 -0.716 RESID 166 (T): N 118.178 118.178 113.324 4.854 RESID 166 (T): C 175.306 175.306 173.986 1.320 RESID 166 (T): CA 63.466 63.466 61.289 2.177 RESID 166 (T): CB 68.721 68.721 70.367 -1.646 RESID 166 (T): H 9.678 9.678 8.558 1.120 RESID 167 (Y): N 128.239 128.239 125.002 3.237 RESID 167 (Y): C 173.297 173.297 175.428 -2.131 RESID 167 (Y): CA 60.412 60.412 59.039 1.373 RESID 167 (Y): CB 36.722 36.722 38.711 -1.989 RESID 167 (Y): H 9.264 9.264 8.679 0.585 RESID 168 (R): N 126.789 126.789 126.742 0.047 RESID 168 (R): C 175.297 175.297 174.943 0.354 RESID 168 (R): CA 52.765 52.765 54.096 -1.331 RESID 168 (R): CB 31.326 31.326 32.766 -1.440 RESID 168 (R): H 7.030 7.030 8.519 -1.489 RESID 169 (I): N 119.221 119.221 116.647 2.574 RESID 169 (I): C 174.522 174.522 175.485 -0.963 RESID 169 (I): CA 60.279 60.279 57.557 2.722 RESID 169 (I): CB 34.647 34.647 38.697 -4.050 RESID 169 (I): H 8.349 8.349 8.283 0.066 RESID 171 (K): N 111.335 111.335 117.386 -6.051 RESID 171 (K): C 176.638 176.638 177.529 -0.891 RESID 171 (K): CA 57.538 57.538 58.757 -1.219 RESID 171 (K): CB 31.967 31.967 31.703 0.264 RESID 171 (K): H 8.198 8.198 8.447 -0.249 RESID 172 (K): N 116.411 116.411 116.731 -0.320 RESID 172 (K): C 175.331 175.331 175.484 -0.153 RESID 172 (K): CA 54.001 54.001 55.486 -1.485 RESID 172 (K): CB 31.818 31.818 33.098 -1.280 RESID 172 (K): H 7.843 7.843 7.450 0.393 RESID 173 (R): N 120.490 120.490 118.499 1.991 RESID 173 (R): C 172.830 172.830 173.730 -0.900 RESID 173 (R): CA 57.175 57.175 53.492 3.683 RESID 173 (R): CB 28.829 28.829 33.062 -4.233 RESID 173 (R): H 6.917 6.917 7.713 -0.796 N HA C CA CB H RESID 3 (T): 0.475 ----- 0.159 0.263 -0.283 0.402 RESID 4 (L): -1.276 ----- -0.079 0.228 -2.898 -0.183 RESID 5 (I): -3.934 ----- 0.353 -1.704 -0.638 0.120 RESID 6 (Q): 1.300 ----- 0.069 -1.352 0.260 0.055 RESID 7 (G): 1.102 ----- -1.317 -0.046 ----- 0.653 RESID 8 (K): -1.652 ----- 0.788 1.751 -0.844 1.123 RESID 9 (K): -0.896 ----- ----- -0.729 -1.000 -0.008 RESID 10 (I): 3.638 ----- 0.321 -0.259 -1.112 -0.201 RESID 11 (V): -1.131 ----- -1.594 1.127 -0.371 0.446 RESID 12 (N): -1.778 ----- 0.267 -0.493 -1.076 0.369 RESID 13 (H): 1.229 ----- 0.245 0.643 -0.344 -0.096 RESID 14 (L): -4.248 ----- 1.360 -0.095 -1.605 0.047 RESID 15 (R): -3.727 ----- -0.905 2.073 -0.167 -0.114 RESID 16 (S): -4.499 ----- 1.389 -2.431 0.106 -1.065 RESID 17 (R): 2.224 ----- -1.022 1.651 0.646 0.452 RESID 18 (L): 0.853 ----- 0.533 -0.409 0.023 1.248 RESID 19 (A): 4.077 ----- -1.390 -1.075 1.080 0.929 RESID 20 (F): -1.840 ----- -0.334 -1.153 -0.664 0.185 RESID 21 (E): -1.250 ----- -0.663 0.110 -0.356 -1.235 RESID 22 (Y): -2.404 ----- -0.708 -2.583 0.058 1.161 RESID 23 (N): -0.633 ----- 0.528 -0.587 -0.713 -0.136 RESID 24 (G): 0.659 ----- -0.906 -0.134 ----- 0.370 RESID 25 (Q): -1.539 ----- -1.146 -1.685 0.168 -0.328 RESID 26 (L): 2.176 ----- -0.377 0.076 -2.325 0.148 RESID 27 (I): 4.472 ----- 0.539 0.071 -2.355 -0.020 RESID 28 (K): -1.977 ----- 1.113 0.951 -1.455 -0.140 RESID 29 (I): 11.076 ----- 1.606 0.845 -3.511 0.412 RESID 30 (L): 11.172 ----- 1.259 1.662 -3.438 1.031 RESID 31 (S): 1.210 ----- 1.114 0.020 -0.500 0.219 RESID 32 (K): -6.650 ----- -0.042 -1.306 -2.023 -0.148 RESID 33 (N): 4.436 ----- -1.901 0.257 -0.906 0.200 RESID 34 (I): -1.335 ----- 0.391 0.993 0.348 -0.358 RESID 35 (V): 2.095 ----- 0.847 -0.105 -0.833 0.449 RESID 36 (A): -2.506 ----- 0.347 1.462 -0.664 0.227 RESID 37 (V): -5.113 ----- -2.156 -0.395 -1.167 0.645 RESID 38 (G): 1.245 ----- -2.336 -0.420 ----- 0.814 RESID 39 (S): -3.010 ----- -1.477 -2.388 -1.873 1.389 RESID 40 (L): -5.192 ----- 2.814 1.725 0.524 -0.296 RESID 41 (R): 4.692 ----- -0.119 2.535 -2.942 -0.806 RESID 42 (R): -8.222 ----- -3.447 0.259 -2.361 -0.585 RESID 43 (E): -4.110 ----- 1.224 -1.006 -2.022 -0.269 RESID 44 (E): -0.870 ----- -1.137 -0.896 -2.014 -0.212 RESID 45 (K): -6.851 ----- 1.127 1.353 -1.361 -0.536 RESID 46 (M): -4.304 ----- -0.769 -1.890 0.072 0.304 RESID 47 (L): -1.236 ----- 2.137 -1.461 -0.184 1.111 RESID 48 (N): 1.211 ----- 0.716 1.266 -1.737 0.380 RESID 49 (D): 0.238 ----- -0.352 -1.043 -3.899 -0.200 RESID 50 (V): -0.472 ----- -2.183 0.319 -0.365 0.603 RESID 51 (D): -2.417 ----- -1.399 -0.575 0.961 0.396 RESID 52 (L): -1.825 ----- -1.136 -1.273 -2.300 0.912 RESID 53 (L): -3.064 ----- -1.288 -1.392 0.025 -0.129 RESID 54 (I): -0.389 ----- -0.005 -1.228 -1.644 0.190 RESID 55 (I): -1.195 ----- 0.214 -2.761 -5.691 0.953 RESID 56 (V): 2.633 ----- 1.994 0.078 -0.615 0.253 RESID 58 (E): -7.273 ----- -0.735 -0.950 1.090 -1.241 RESID 59 (K): 5.299 ----- 3.102 3.272 -1.073 0.566 RESID 60 (K): 0.384 ----- -0.654 1.608 -2.525 1.681 RESID 61 (L): -6.356 ----- 0.097 -2.512 -0.401 -0.244 RESID 62 (L): 1.652 ----- -0.244 0.335 -1.030 0.221 RESID 63 (K): -4.328 ----- -2.458 0.126 -1.782 -0.790 RESID 64 (H): -5.221 ----- 0.350 -1.733 1.009 -0.255 RESID 65 (V): -1.582 ----- -2.398 2.837 -2.046 -0.471 RESID 66 (L): -5.107 ----- ----- -0.087 -3.091 0.943 RESID 68 (N): -7.220 ----- 1.546 -1.632 -0.024 -1.230 RESID 69 (I): -2.700 ----- ----- -0.306 -2.509 -1.267 RESID 70 (R): -0.455 ----- 0.958 -1.452 -0.295 0.404 RESID 71 (I): 0.184 ----- -0.232 0.170 -2.421 -0.068 RESID 72 (K): 1.490 ----- 0.634 0.943 -1.088 -0.046 RESID 73 (G): -1.581 ----- 0.159 0.827 ----- -0.094 RESID 74 (L): -0.498 ----- 0.276 -0.301 -1.748 -0.582 RESID 75 (S): 1.362 ----- -0.335 -0.648 0.156 0.087 RESID 76 (F): -3.555 ----- -1.016 -1.188 -0.339 0.350 RESID 77 (S): -3.582 ----- 0.027 -1.385 -0.466 0.546 RESID 78 (V): -2.256 ----- -0.202 0.158 0.618 0.167 RESID 79 (K): 0.907 ----- 1.862 2.762 -4.538 0.446 RESID 80 (V): -12.810 ----- ----- -2.098 0.226 -1.079 RESID 81 (C): -4.643 ----- -1.843 2.235 -1.176 1.082 RESID 82 (G): 2.840 ----- -3.040 -1.730 ----- -0.057 RESID 83 (E): -7.787 ----- 1.651 0.518 -0.562 -0.320 RESID 84 (R): -0.389 ----- 1.819 -0.676 -0.043 1.426 RESID 85 (K): 3.712 ----- -2.142 -1.060 -0.834 0.755 RESID 86 (C): 6.285 ----- -1.349 -1.424 0.302 0.703 RESID 87 (V): 2.417 ----- -0.454 0.240 0.030 -0.379 RESID 88 (L): -1.698 ----- 0.038 -1.194 -2.007 0.537 RESID 89 (F): -5.298 ----- 1.051 -0.856 -0.211 0.246 RESID 90 (I): -0.152 ----- -0.945 -1.402 0.612 0.943 RESID 91 (E): -4.053 ----- 0.947 -0.340 -3.760 -0.542 RESID 92 (W): 2.717 ----- -0.005 -0.563 -0.958 0.876 RESID 93 (E): 6.625 ----- -0.454 -1.070 -2.897 -0.212 RESID 94 (K): -2.302 ----- -0.704 0.049 -1.940 0.024 RESID 95 (K): 1.548 ----- 0.067 -0.641 -0.814 0.102 RESID 96 (T): 2.307 ----- 1.096 0.629 -0.563 0.211 RESID 97 (Y): -1.119 ----- -1.568 -0.032 -0.635 0.189 RESID 98 (Q): 3.984 ----- -1.614 0.137 -2.542 0.148 RESID 99 (L): 5.286 ----- -1.321 -1.623 -0.665 0.128 RESID 100 (D): -2.348 ----- -1.885 -2.594 -5.845 0.651 RESID 101 (L): -0.614 ----- -0.563 -1.222 0.715 1.037 RESID 102 (F): -0.469 ----- 0.091 -2.290 1.175 -0.486 RESID 103 (T): -11.143 ----- 1.354 -2.767 1.528 -0.425 RESID 104 (A): -6.329 ----- 1.110 -0.491 -0.038 0.028 RESID 105 (L): 0.667 ----- 0.507 -1.424 -1.671 -1.140 RESID 106 (A): -1.024 ----- 2.440 1.303 -1.174 -0.094 RESID 107 (E): -0.219 ----- 1.229 0.647 -0.713 1.049 RESID 108 (E): -3.809 ----- 0.434 -2.030 0.167 0.235 RESID 109 (K): -2.582 ----- -3.988 0.339 0.016 0.400 RESID 111 (Y): -4.997 ----- 1.641 -2.120 -1.468 -1.819 RESID 112 (A): 2.857 ----- 0.053 0.145 -0.095 -0.175 RESID 113 (I): -1.194 ----- 0.105 1.988 0.635 0.379 RESID 114 (F): 0.896 ----- 1.066 -1.727 0.571 -0.604 RESID 115 (H): -2.210 ----- -0.365 -0.235 1.260 -0.010 RESID 116 (F): -3.749 ----- 0.358 1.765 -2.200 0.506 RESID 117 (T): 1.703 ----- -2.020 1.916 -1.280 -0.254 RESID 118 (G): -5.227 ----- 5.456 1.656 ----- -0.637 RESID 120 (V): -5.294 ----- -1.146 0.663 -2.076 -0.062 RESID 121 (S): -3.029 ----- -0.577 -0.731 -2.267 0.118 RESID 122 (Y): 0.681 ----- -2.426 -2.084 -0.072 -1.219 RESID 123 (L): -4.030 ----- 0.037 -0.381 0.203 -0.435 RESID 124 (I): -3.429 ----- -0.831 0.768 0.347 -0.120 RESID 125 (R): -3.882 ----- -0.453 -0.260 -2.501 -0.796 RESID 126 (I): 5.260 ----- 0.935 -1.550 -3.244 -0.002 RESID 127 (R): -3.497 ----- 0.694 0.490 -1.661 0.174 RESID 128 (A): 0.490 ----- 0.924 -0.381 0.164 0.680 RESID 129 (A): -0.476 ----- 1.498 -0.158 -1.412 0.231 RESID 130 (L): 0.355 ----- -0.315 -0.733 -1.303 0.102 RESID 131 (K): 2.402 ----- 2.072 -0.065 0.298 1.001 RESID 132 (K): 1.710 ----- -0.149 -0.446 -0.349 -0.642 RESID 133 (K): 1.472 ----- -1.152 -0.299 -0.978 0.021 RESID 134 (N): -5.008 ----- 0.727 0.268 -0.539 -0.623 RESID 135 (Y): -1.240 ----- 1.170 -0.553 -1.973 0.103 RESID 136 (K): -2.831 ----- 0.223 0.526 -2.354 0.394 RESID 137 (L): 1.547 ----- -0.987 -1.568 1.186 0.214 RESID 140 (Y): 6.187 ----- -1.497 -1.712 -0.192 1.530 RESID 141 (G): -0.688 ----- 9.494 -0.460 ----- -0.045 RESID 142 (L): -2.860 ----- -2.022 -1.205 1.501 -0.622 RESID 143 (F): -2.649 ----- -0.121 -1.639 1.671 -0.079 RESID 144 (K): -4.059 ----- 0.856 1.141 0.818 -0.182 RESID 145 (N): 1.966 ----- -0.304 0.548 -1.733 0.408 RESID 146 (Q): -1.027 ----- 0.106 -0.808 -1.108 0.232 RESID 147 (T): 0.049 ----- 0.043 0.076 0.260 0.422 RESID 148 (L): -0.424 ----- 1.393 0.507 -0.950 0.060 RESID 149 (V): 3.347 ----- 1.212 0.768 -3.697 0.866 RESID 151 (L): 6.163 ----- 0.774 -0.269 0.290 0.015 RESID 152 (K): 6.005 ----- -0.118 -1.713 -3.287 0.322 RESID 153 (I): -2.594 ----- 2.027 -0.915 0.611 -0.329 RESID 154 (T): -2.339 ----- 1.530 0.327 0.653 0.994 RESID 155 (T): -5.325 ----- -0.314 -2.201 1.168 0.131 RESID 156 (E): -1.286 ----- -0.588 -1.860 -0.716 0.427 RESID 157 (K): 0.433 ----- -0.822 1.611 -0.584 0.057 RESID 158 (E): -4.408 ----- 0.359 -0.446 0.177 -0.590 RESID 159 (L): -1.748 ----- -2.047 -5.017 -2.305 -0.563 RESID 160 (I): 1.606 ----- -0.550 0.891 0.313 0.593 RESID 161 (K): -2.886 ----- 2.259 0.538 -1.138 -0.184 RESID 162 (E): 1.679 ----- 1.063 -0.157 -1.959 0.484 RESID 163 (L): -0.949 ----- -0.711 -0.582 -1.958 0.206 RESID 164 (G): -2.159 ----- 0.231 -0.526 ----- -0.516 RESID 165 (F): -0.925 ----- -0.346 -0.516 -1.547 -0.716 RESID 166 (T): 4.854 ----- 1.320 2.177 -1.646 1.120 RESID 167 (Y): 3.237 ----- -2.131 1.373 -1.989 0.585 RESID 168 (R): 0.047 ----- 0.354 -1.331 -1.440 -1.489 RESID 169 (I): 2.574 ----- -0.963 2.722 -4.050 0.066 RESID 171 (K): -6.051 ----- -0.891 -1.219 0.264 -0.249 RESID 172 (K): -0.320 ----- -0.153 -1.485 -1.280 0.393 RESID 173 (R): 1.991 ----- -0.900 3.683 -4.233 -0.796 DATA CS_STAT_INFO N RMS: 3.741 ppm Count: 164 Average Difference: 0.805 +/- 3.664 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: 1.524 ppm Count: 160 Average Difference: -0.005 +/- 1.529 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 164 Average Difference: 0.255 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 156 Average Difference: 0.986 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 164 Average Difference: -0.102 +/- 0.630 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 115.150 4.787 RESID 2 (L): C 175.307 175.307 174.974 0.333 RESID 2 (L): CA 54.292 54.292 54.253 0.039 RESID 2 (L): CB 42.684 42.684 45.022 -2.338 RESID 2 (L): H 9.251 9.251 8.647 0.604 RESID 3 (T): N 111.335 111.335 110.925 0.410 RESID 3 (T): C 175.854 175.854 175.452 0.402 RESID 3 (T): CA 60.540 60.540 60.300 0.240 RESID 3 (T): CB 70.782 70.782 70.419 0.363 RESID 3 (T): H 8.677 8.677 8.205 0.472 RESID 4 (L): N 120.988 120.988 123.254 -2.266 RESID 4 (L): C 178.391 178.391 178.027 0.364 RESID 4 (L): CA 58.064 58.064 58.105 -0.041 RESID 4 (L): CB 39.261 39.261 41.947 -2.686 RESID 4 (L): H 7.746 7.746 8.199 -0.453 RESID 5 (I): N 114.236 114.236 115.193 -0.957 RESID 5 (I): C 178.339 178.339 177.793 0.546 RESID 5 (I): CA 63.582 63.582 64.794 -1.212 RESID 5 (I): CB 36.799 36.799 36.877 -0.078 RESID 5 (I): H 7.821 7.821 7.994 -0.173 RESID 6 (Q): N 120.399 120.399 120.181 0.218 RESID 6 (Q): C 178.783 178.783 178.621 0.162 RESID 6 (Q): CA 58.220 58.220 58.680 -0.460 RESID 6 (Q): CB 28.115 28.115 27.963 0.152 RESID 6 (Q): H 7.810 7.810 8.099 -0.289 RESID 7 (G): N 106.277 106.277 106.665 -0.388 RESID 7 (G): C 174.554 174.554 176.328 -1.774 RESID 7 (G): CA 46.934 46.934 47.271 -0.337 RESID 7 (G): H 8.733 8.733 8.165 0.568 RESID 8 (K): N 119.991 119.991 121.602 -1.611 RESID 8 (K): C 179.433 179.433 178.281 1.152 RESID 8 (K): CA 59.892 59.892 58.061 1.831 RESID 8 (K): CB 31.332 31.332 32.379 -1.047 RESID 8 (K): H 8.688 8.688 7.524 1.164 RESID 9 (K): N 119.175 119.175 120.736 -1.561 RESID 9 (K): CA 59.382 59.382 59.883 -0.501 RESID 9 (K): CB 31.435 31.435 32.385 -0.950 RESID 9 (K): H 8.015 8.015 7.927 0.088 RESID 10 (I): N 120.308 120.308 116.556 3.752 RESID 10 (I): C 177.766 177.766 177.630 0.136 RESID 10 (I): CA 64.676 64.676 64.904 -0.228 RESID 10 (I): CB 36.313 36.313 37.496 -1.183 RESID 10 (I): H 7.967 7.967 8.209 -0.242 RESID 11 (V): N 119.130 119.130 120.805 -1.675 RESID 11 (V): C 176.606 176.606 178.225 -1.619 RESID 11 (V): CA 67.640 67.640 66.543 1.097 RESID 11 (V): CB 30.209 30.209 31.203 -0.994 RESID 11 (V): H 8.128 8.128 7.673 0.455 RESID 12 (N): N 115.822 115.822 117.181 -1.359 RESID 12 (N): C 177.375 177.375 177.170 0.205 RESID 12 (N): CA 55.970 55.970 56.067 -0.097 RESID 12 (N): CB 37.563 37.563 38.392 -0.829 RESID 12 (N): H 8.203 8.203 7.847 0.356 RESID 13 (H): N 117.659 117.659 117.625 0.034 RESID 13 (H): C 177.287 177.287 176.852 0.435 RESID 13 (H): CA 58.687 58.687 58.140 0.547 RESID 13 (H): CB 30.021 30.021 30.175 -0.154 RESID 13 (H): H 7.861 7.861 7.868 -0.007 RESID 14 (L): N 115.595 115.595 119.501 -3.906 RESID 14 (L): C 179.092 179.092 177.831 1.261 RESID 14 (L): CA 56.641 56.641 56.246 0.395 RESID 14 (L): CB 41.020 41.020 42.753 -1.733 RESID 14 (L): H 8.376 8.376 8.404 -0.028 RESID 15 (R): N 115.006 115.006 119.490 -4.484 RESID 15 (R): C 176.265 176.265 176.814 -0.549 RESID 15 (R): CA 59.884 59.884 58.736 1.148 RESID 15 (R): CB 29.072 29.072 29.898 -0.826 RESID 15 (R): H 8.074 8.074 8.139 -0.065 RESID 16 (S): N 107.778 107.778 111.443 -3.665 RESID 16 (S): C 176.009 176.009 174.883 1.126 RESID 16 (S): CA 57.244 57.244 58.664 -1.420 RESID 16 (S): CB 63.525 63.525 63.503 0.022 RESID 16 (S): H 7.136 7.136 7.968 -0.832 RESID 17 (R): N 121.532 121.532 121.935 -0.403 RESID 17 (R): C 174.482 174.482 175.626 -1.144 RESID 17 (R): CA 56.322 56.322 55.435 0.887 RESID 17 (R): CB 31.830 31.830 31.085 0.745 RESID 17 (R): H 7.913 7.913 7.325 0.588 RESID 18 (L): N 121.305 121.305 120.979 0.326 RESID 18 (L): C 176.283 176.283 175.463 0.820 RESID 18 (L): CA 54.698 54.698 55.769 -1.071 RESID 18 (L): CB 43.055 43.055 43.185 -0.130 RESID 18 (L): H 8.812 8.812 7.579 1.233 RESID 19 (A): N 125.293 125.293 123.954 1.339 RESID 19 (A): C 173.780 173.780 175.027 -1.247 RESID 19 (A): CA 50.802 50.802 51.465 -0.663 RESID 19 (A): CB 22.853 22.853 22.256 0.597 RESID 19 (A): H 8.790 8.790 8.067 0.723 RESID 20 (F): N 113.117 113.117 115.295 -2.178 RESID 20 (F): C 172.708 172.708 173.378 -0.670 RESID 20 (F): CA 55.598 55.598 55.885 -0.287 RESID 20 (F): CB 41.725 41.725 42.052 -0.327 RESID 20 (F): H 8.925 8.925 8.863 0.062 RESID 21 (E): N 121.532 121.532 120.461 1.071 RESID 21 (E): C 174.830 174.830 175.375 -0.545 RESID 21 (E): CA 54.963 54.963 55.157 -0.194 RESID 21 (E): CB 30.343 30.343 33.215 -2.873 RESID 21 (E): H 7.972 7.972 8.824 -0.852 RESID 22 (Y): N 125.339 125.339 120.584 4.755 RESID 22 (Y): C 174.864 174.864 174.892 -0.028 RESID 22 (Y): CA 55.288 55.288 58.569 -3.281 RESID 22 (Y): CB 39.859 39.859 39.398 0.461 RESID 22 (Y): H 9.016 9.016 8.758 0.258 RESID 23 (N): N 127.024 127.024 125.312 1.712 RESID 23 (N): C 175.410 175.410 175.114 0.296 RESID 23 (N): CA 53.054 53.054 54.283 -1.229 RESID 23 (N): CB 36.261 36.261 38.128 -1.867 RESID 23 (N): H 9.181 9.181 9.016 0.165 RESID 24 (G): N 102.755 102.755 103.167 -0.412 RESID 24 (G): C 173.626 173.626 174.455 -0.829 RESID 24 (G): CA 44.935 44.935 45.048 -0.113 RESID 24 (G): H 8.666 8.666 8.370 0.296 RESID 25 (Q): N 118.722 118.722 121.367 -2.645 RESID 25 (Q): C 173.657 173.657 175.530 -1.873 RESID 25 (Q): CA 53.233 53.233 54.142 -0.909 RESID 25 (Q): CB 30.805 30.805 29.010 1.795 RESID 25 (Q): H 7.708 7.708 8.260 -0.552 RESID 26 (L): N 123.526 123.526 125.498 -1.972 RESID 26 (L): C 175.842 175.842 176.508 -0.666 RESID 26 (L): CA 53.986 53.986 55.105 -1.119 RESID 26 (L): CB 40.807 40.807 42.305 -1.498 RESID 26 (L): H 8.543 8.543 8.640 -0.097 RESID 27 (I): N 129.462 129.462 124.594 4.868 RESID 27 (I): C 175.085 175.085 174.246 0.839 RESID 27 (I): CA 58.973 58.973 58.474 0.499 RESID 27 (I): CB 35.552 35.552 38.039 -2.487 RESID 27 (I): H 8.989 8.989 8.930 0.059 RESID 28 (K): N 125.157 125.157 127.130 -1.973 RESID 28 (K): C 176.725 176.725 175.293 1.432 RESID 28 (K): CA 56.810 56.810 55.633 1.177 RESID 28 (K): CB 31.817 31.817 33.422 -1.605 RESID 28 (K): H 8.311 8.311 8.276 0.035 RESID 29 (I): N 125.565 125.565 114.541 11.024 RESID 29 (I): C 175.685 175.685 174.145 1.540 RESID 29 (I): CA 60.405 60.405 59.449 0.956 RESID 29 (I): CB 37.031 37.031 40.485 -3.454 RESID 29 (I): H 8.209 8.209 7.941 0.268 RESID 30 (L): N 127.831 127.831 119.142 8.689 RESID 30 (L): C 178.794 178.794 177.793 1.001 RESID 30 (L): CA 54.443 54.443 53.021 1.422 RESID 30 (L): CB 40.836 40.836 45.928 -5.092 RESID 30 (L): H 9.027 9.027 8.012 1.015 RESID 31 (S): N 116.864 116.864 118.407 -1.543 RESID 31 (S): C 177.464 177.464 176.257 1.207 RESID 31 (S): CA 61.180 61.180 62.419 -1.239 RESID 31 (S): CB 62.105 62.105 62.842 -0.737 RESID 31 (S): H 8.887 8.887 8.845 0.042 RESID 32 (K): N 114.825 114.825 120.979 -6.154 RESID 32 (K): C 176.243 176.243 176.557 -0.314 RESID 32 (K): CA 57.292 57.292 58.666 -1.374 RESID 32 (K): CB 30.266 30.266 32.166 -1.900 RESID 32 (K): H 8.290 8.290 8.419 -0.129 RESID 33 (N): N 117.564 117.564 115.499 2.065 RESID 33 (N): C 172.253 172.253 173.946 -1.693 RESID 33 (N): CA 52.091 52.091 52.089 0.002 RESID 33 (N): CB 38.339 38.339 38.887 -0.548 RESID 33 (N): H 8.051 8.051 7.859 0.192 RESID 34 (I): N 118.949 118.949 120.870 -1.921 RESID 34 (I): C 175.343 175.343 174.573 0.770 RESID 34 (I): CA 60.553 60.553 60.936 -0.383 RESID 34 (I): CB 38.867 38.867 41.597 -2.730 RESID 34 (I): H 7.670 7.670 7.827 -0.157 RESID 35 (V): N 128.355 128.355 127.143 1.212 RESID 35 (V): C 175.543 175.543 174.596 0.947 RESID 35 (V): CA 60.014 60.014 60.359 -0.345 RESID 35 (V): CB 34.231 34.231 35.678 -1.448 RESID 35 (V): H 9.698 9.698 9.244 0.454 RESID 36 (A): N 129.553 129.553 131.187 -1.634 RESID 36 (A): C 177.015 177.015 176.809 0.206 RESID 36 (A): CA 52.396 52.396 51.328 1.068 RESID 36 (A): CB 17.622 17.622 17.931 -0.309 RESID 36 (A): H 8.917 8.917 8.518 0.399 RESID 37 (V): N 115.006 115.006 119.481 -4.475 RESID 37 (V): C 174.649 174.649 176.114 -1.465 RESID 37 (V): CA 59.321 59.321 59.883 -0.562 RESID 37 (V): CB 32.386 32.386 33.094 -0.708 RESID 37 (V): H 8.214 8.214 7.624 0.590 RESID 38 (G): N 109.387 109.387 108.041 1.346 RESID 38 (G): C 174.152 174.152 176.117 -1.965 RESID 38 (G): CA 45.497 45.497 45.929 -0.432 RESID 38 (G): H 8.677 8.677 7.920 0.757 RESID 39 (S): N 116.776 116.776 120.029 -3.253 RESID 39 (S): C 175.129 175.129 176.458 -1.329 RESID 39 (S): CA 60.036 60.036 62.065 -2.029 RESID 39 (S): CB 61.522 61.522 63.062 -1.540 RESID 39 (S): H 9.705 9.705 8.452 1.253 RESID 40 (L): N 113.696 113.696 120.252 -6.556 RESID 40 (L): C 180.558 180.558 178.019 2.539 RESID 40 (L): CA 58.373 58.373 57.066 1.307 RESID 40 (L): CB 41.877 41.877 41.119 0.758 RESID 40 (L): H 7.311 7.311 7.642 -0.331 RESID 41 (R): N 121.162 121.162 115.530 5.632 RESID 41 (R): C 176.964 176.964 177.110 -0.146 RESID 41 (R): CA 58.451 58.451 56.315 2.136 RESID 41 (R): CB 28.205 28.205 30.753 -2.548 RESID 41 (R): H 6.999 6.999 7.692 -0.693 RESID 42 (R): N 111.109 111.109 118.563 -7.454 RESID 42 (R): C 172.564 172.564 175.778 -3.214 RESID 42 (R): CA 56.380 56.380 55.920 0.460 RESID 42 (R): CB 28.349 28.349 31.194 -2.845 RESID 42 (R): H 7.041 7.041 7.353 -0.312 RESID 43 (E): N 111.924 111.924 116.985 -5.061 RESID 43 (E): C 176.202 176.202 174.872 1.330 RESID 43 (E): CA 56.454 56.454 57.313 -0.859 RESID 43 (E): CB 25.301 25.301 27.023 -1.722 RESID 43 (E): H 7.757 7.757 8.045 -0.288 RESID 44 (E): N 117.861 117.861 118.974 -1.113 RESID 44 (E): C 175.197 175.197 176.387 -1.190 RESID 44 (E): CA 56.128 56.128 56.864 -0.736 RESID 44 (E): CB 28.559 28.559 30.340 -1.781 RESID 44 (E): H 7.461 7.461 7.645 -0.184 RESID 45 (K): N 115.051 115.051 121.796 -6.745 RESID 45 (K): C 177.733 177.733 176.933 0.800 RESID 45 (K): CA 59.055 59.055 58.366 0.689 RESID 45 (K): CB 32.027 32.027 33.300 -1.273 RESID 45 (K): H 8.123 8.123 8.658 -0.535 RESID 46 (M): N 114.009 114.009 117.293 -3.284 RESID 46 (M): C 174.067 174.067 174.436 -0.369 RESID 46 (M): CA 52.477 52.477 54.050 -1.573 RESID 46 (M): CB 33.974 33.974 35.300 -1.326 RESID 46 (M): H 7.767 7.767 7.448 0.319 RESID 47 (L): N 120.263 120.263 118.451 1.812 RESID 47 (L): C 177.669 177.669 174.973 2.696 RESID 47 (L): CA 52.201 52.201 53.650 -1.449 RESID 47 (L): CB 42.908 42.908 44.919 -2.011 RESID 47 (L): H 9.481 9.481 9.052 0.429 RESID 48 (N): N 118.632 118.632 118.469 0.163 RESID 48 (N): C 174.715 174.715 174.817 -0.102 RESID 48 (N): CA 55.501 55.501 54.562 0.939 RESID 48 (N): CB 38.828 38.828 39.948 -1.120 RESID 48 (N): H 9.388 9.388 9.056 0.331 RESID 49 (D): N 115.867 115.867 118.085 -2.218 RESID 49 (D): C 174.111 174.111 174.385 -0.274 RESID 49 (D): CA 51.201 51.201 52.794 -1.593 RESID 49 (D): CB 40.077 40.077 43.708 -3.631 RESID 49 (D): H 7.670 7.670 7.874 -0.204 RESID 50 (V): N 119.185 119.185 119.007 0.178 RESID 50 (V): C 172.333 172.333 174.531 -2.198 RESID 50 (V): CA 61.915 61.915 61.550 0.365 RESID 50 (V): CB 32.965 32.965 33.142 -0.178 RESID 50 (V): H 8.339 8.339 7.870 0.469 RESID 51 (D): N 124.704 124.704 126.070 -1.366 RESID 51 (D): C 173.725 173.725 174.888 -1.163 RESID 51 (D): CA 53.028 53.028 53.531 -0.503 RESID 51 (D): CB 43.829 43.829 43.705 0.124 RESID 51 (D): H 8.984 8.984 8.501 0.483 RESID 52 (L): N 120.943 120.943 123.014 -2.071 RESID 52 (L): C 173.045 173.045 174.046 -1.001 RESID 52 (L): CA 52.871 52.871 54.197 -1.326 RESID 52 (L): CB 44.253 44.253 46.696 -2.443 RESID 52 (L): H 9.081 9.081 8.311 0.770 RESID 53 (L): N 123.027 123.027 126.614 -3.587 RESID 53 (L): C 173.750 173.750 174.674 -0.924 RESID 53 (L): CA 52.333 52.333 53.006 -0.673 RESID 53 (L): CB 45.008 45.008 45.461 -0.452 RESID 53 (L): H 9.146 9.146 9.278 -0.132 RESID 54 (I): N 126.562 126.562 128.592 -2.030 RESID 54 (I): C 175.132 175.132 175.021 0.111 RESID 54 (I): CA 58.598 58.598 60.196 -1.598 RESID 54 (I): CB 38.561 38.561 39.867 -1.306 RESID 54 (I): H 9.440 9.440 9.290 0.150 RESID 55 (I): N 126.879 126.879 128.047 -1.168 RESID 55 (I): C 175.655 175.655 175.487 0.168 RESID 55 (I): CA 57.561 57.561 60.481 -2.920 RESID 55 (I): CB 34.306 34.306 40.320 -6.014 RESID 55 (I): H 9.381 9.381 8.480 0.901 RESID 56 (V): N 128.936 128.936 125.765 3.171 RESID 56 (V): C 176.389 176.389 174.095 2.294 RESID 56 (V): CA 58.630 58.630 58.802 -0.172 RESID 56 (V): CB 32.784 32.784 33.032 -0.248 RESID 56 (V): H 9.227 9.227 9.009 0.218 RESID 58 (E): N 112.423 112.423 119.227 -6.804 RESID 58 (E): C 175.946 175.946 176.588 -0.642 RESID 58 (E): CA 54.300 54.300 55.264 -0.964 RESID 58 (E): CB 32.097 32.097 31.285 0.812 RESID 58 (E): H 6.685 6.685 8.005 -1.320 RESID 59 (K): N 125.293 125.293 120.477 4.816 RESID 59 (K): C 179.248 179.248 176.200 3.048 RESID 59 (K): CA 59.774 59.774 56.837 2.937 RESID 59 (K): CB 31.077 31.077 32.118 -1.041 RESID 59 (K): H 9.108 9.108 8.583 0.525 RESID 60 (K): N 117.408 117.408 118.008 -0.600 RESID 60 (K): C 177.198 177.198 178.043 -0.845 RESID 60 (K): CA 58.213 58.213 57.302 0.911 RESID 60 (K): CB 30.583 30.583 32.880 -2.297 RESID 60 (K): H 9.102 9.102 7.521 1.581 RESID 61 (L): N 114.779 114.779 120.540 -5.761 RESID 61 (L): C 178.790 178.790 178.531 0.259 RESID 61 (L): CA 55.024 55.024 57.710 -2.686 RESID 61 (L): CB 40.864 40.864 41.010 -0.146 RESID 61 (L): H 7.455 7.455 8.273 -0.818 RESID 62 (L): N 119.629 119.629 118.355 1.274 RESID 62 (L): C 177.762 177.762 177.642 0.120 RESID 62 (L): CA 58.198 58.198 57.756 0.442 RESID 62 (L): CB 40.731 40.731 41.976 -1.245 RESID 62 (L): H 7.714 7.714 7.568 0.146 RESID 63 (K): N 112.921 112.921 116.109 -3.188 RESID 63 (K): C 175.386 175.386 177.701 -2.315 RESID 63 (K): CA 57.356 57.356 57.313 0.043 RESID 63 (K): CB 30.963 30.963 32.688 -1.725 RESID 63 (K): H 7.751 7.751 8.306 -0.555 RESID 64 (H): N 112.468 112.468 117.746 -5.278 RESID 64 (H): C 176.081 176.081 176.451 -0.370 RESID 64 (H): CA 55.769 55.769 58.727 -2.958 RESID 64 (H): CB 32.370 32.370 31.446 0.924 RESID 64 (H): H 7.697 7.697 7.707 -0.010 RESID 65 (V): N 117.499 117.499 119.219 -1.720 RESID 65 (V): C 174.301 174.301 176.982 -2.681 RESID 65 (V): CA 66.330 66.330 64.827 1.503 RESID 65 (V): CB 29.360 29.360 31.672 -2.312 RESID 65 (V): H 6.917 6.917 7.285 -0.368 RESID 66 (L): N 113.873 113.873 118.956 -5.083 RESID 66 (L): CA 57.850 57.850 57.751 0.099 RESID 66 (L): CB 36.058 36.058 39.095 -3.037 RESID 66 (L): H 9.102 9.102 8.024 1.078 RESID 68 (N): N 110.792 110.792 116.197 -5.405 RESID 68 (N): C 174.877 174.877 173.363 1.514 RESID 68 (N): CA 50.815 50.815 52.685 -1.870 RESID 68 (N): CB 40.311 40.311 41.693 -1.382 RESID 68 (N): H 7.234 7.234 8.287 -1.053 RESID 69 (I): N 122.348 122.348 124.847 -2.499 RESID 69 (I): CA 59.912 59.912 60.180 -0.268 RESID 69 (I): CB 38.038 38.038 40.635 -2.597 RESID 69 (I): H 7.428 7.428 8.713 -1.285 RESID 70 (R): N 125.701 125.701 127.028 -1.327 RESID 70 (R): C 174.596 174.596 173.211 1.385 RESID 70 (R): CA 53.161 53.161 54.653 -1.492 RESID 70 (R): CB 32.453 32.453 33.260 -0.807 RESID 70 (R): H 9.083 9.083 9.051 0.032 RESID 71 (I): N 118.496 118.496 119.551 -1.055 RESID 71 (I): C 175.625 175.625 174.509 1.116 RESID 71 (I): CA 59.776 59.776 58.772 1.004 RESID 71 (I): CB 37.967 37.967 41.207 -3.240 RESID 71 (I): H 7.864 7.864 7.634 0.230 RESID 72 (K): N 127.423 127.423 127.110 0.313 RESID 72 (K): C 177.659 177.659 176.456 1.203 RESID 72 (K): CA 57.428 57.428 55.068 2.360 RESID 72 (K): CB 31.374 31.374 32.812 -1.438 RESID 72 (K): H 8.720 8.720 8.908 -0.188 RESID 73 (G): N 112.604 112.604 112.413 0.191 RESID 73 (G): C 173.729 173.729 173.999 -0.270 RESID 73 (G): CA 45.831 45.831 45.366 0.465 RESID 73 (G): H 8.930 8.930 8.842 0.088 RESID 74 (L): N 119.538 119.538 120.806 -1.268 RESID 74 (L): C 175.802 175.802 175.693 0.109 RESID 74 (L): CA 53.661 53.661 53.832 -0.171 RESID 74 (L): CB 44.053 44.053 44.762 -0.709 RESID 74 (L): H 7.547 7.547 8.066 -0.519 RESID 75 (S): N 118.994 118.994 115.538 3.456 RESID 75 (S): C 173.111 173.111 172.633 0.478 RESID 75 (S): CA 57.696 57.696 58.256 -0.560 RESID 75 (S): CB 63.073 63.073 64.868 -1.796 RESID 75 (S): H 9.076 9.076 8.637 0.439 RESID 76 (F): N 117.802 117.802 119.646 -1.844 RESID 76 (F): C 173.564 173.564 174.529 -0.965 RESID 76 (F): CA 55.409 55.409 56.546 -1.137 RESID 76 (F): CB 41.843 41.843 42.289 -0.446 RESID 76 (F): H 8.119 8.119 7.735 0.384 RESID 77 (S): N 113.918 113.918 118.137 -4.219 RESID 77 (S): C 173.194 173.194 173.510 -0.316 RESID 77 (S): CA 55.999 55.999 57.183 -1.184 RESID 77 (S): CB 65.218 65.218 65.254 -0.036 RESID 77 (S): H 8.989 8.989 8.571 0.418 RESID 78 (V): N 123.662 123.662 126.550 -2.888 RESID 78 (V): C 176.057 176.057 176.161 -0.104 RESID 78 (V): CA 62.091 62.091 62.326 -0.235 RESID 78 (V): CB 32.294 32.294 31.500 0.794 RESID 78 (V): H 8.995 8.995 8.926 0.069 RESID 79 (K): N 129.417 129.417 130.616 -1.199 RESID 79 (K): C 176.436 176.436 174.899 1.537 RESID 79 (K): CA 57.652 57.652 54.402 3.250 RESID 79 (K): CB 32.473 32.473 32.894 -0.421 RESID 79 (K): H 9.425 9.425 9.252 0.173 RESID 80 (V): N 108.616 108.616 122.909 -14.293 RESID 80 (V): CA 59.097 59.097 63.751 -4.654 RESID 80 (V): CB 34.082 34.082 32.613 1.469 RESID 80 (V): H 7.380 7.380 8.605 -1.225 RESID 81 (C): N 123.254 123.254 129.441 -6.187 RESID 81 (C): C 172.053 172.053 173.566 -1.513 RESID 81 (C): CA 59.739 59.739 58.018 1.721 RESID 81 (C): CB 27.332 27.332 27.149 0.183 RESID 81 (C): H 9.759 9.759 8.700 1.059 RESID 82 (G): N 118.450 118.450 111.632 6.818 RESID 82 (G): C 171.814 171.814 174.032 -2.218 RESID 82 (G): CA 44.353 44.353 45.147 -0.794 RESID 82 (G): H 8.537 8.537 7.785 0.752 RESID 83 (E): N 113.964 113.964 121.526 -7.562 RESID 83 (E): C 179.320 179.320 176.659 2.661 RESID 83 (E): CA 57.675 57.675 57.020 0.655 RESID 83 (E): CB 29.907 29.907 29.663 0.244 RESID 83 (E): H 8.473 8.473 8.678 -0.205 RESID 84 (R): N 117.544 117.544 116.141 1.403 RESID 84 (R): C 177.252 177.252 175.912 1.340 RESID 84 (R): CA 54.504 54.504 55.907 -1.403 RESID 84 (R): CB 31.546 31.546 32.636 -1.090 RESID 84 (R): H 9.760 9.760 7.690 2.070 RESID 85 (K): N 124.160 124.160 120.029 4.131 RESID 85 (K): C 173.379 173.379 174.967 -1.588 RESID 85 (K): CA 55.232 55.232 55.456 -0.224 RESID 85 (K): CB 34.212 34.212 35.132 -0.920 RESID 85 (K): H 8.494 8.494 7.840 0.654 RESID 86 (C): N 126.472 126.472 122.343 4.129 RESID 86 (C): C 171.935 171.935 173.175 -1.240 RESID 86 (C): CA 55.878 55.878 58.042 -2.164 RESID 86 (C): CB 30.304 30.304 28.949 1.355 RESID 86 (C): H 9.221 9.221 8.708 0.513 RESID 87 (V): N 126.426 126.426 126.008 0.418 RESID 87 (V): C 173.760 173.760 174.594 -0.834 RESID 87 (V): CA 61.333 61.333 62.335 -1.002 RESID 87 (V): CB 33.338 33.338 32.550 0.788 RESID 87 (V): H 8.623 8.623 8.196 0.427 RESID 88 (L): N 125.701 125.701 127.192 -1.491 RESID 88 (L): C 175.424 175.424 175.444 -0.020 RESID 88 (L): CA 52.085 52.085 53.424 -1.339 RESID 88 (L): CB 44.544 44.544 46.980 -2.436 RESID 88 (L): H 9.592 9.592 9.019 0.573 RESID 89 (F): N 118.314 118.314 121.217 -2.903 RESID 89 (F): C 177.068 177.068 175.761 1.307 RESID 89 (F): CA 55.875 55.875 56.754 -0.879 RESID 89 (F): CB 38.837 38.837 39.878 -1.041 RESID 89 (F): H 8.979 8.979 8.834 0.145 RESID 90 (I): N 119.039 119.039 118.461 0.578 RESID 90 (I): C 173.692 173.692 174.634 -0.942 RESID 90 (I): CA 58.672 58.672 59.227 -0.555 RESID 90 (I): CB 40.183 40.183 41.049 -0.866 RESID 90 (I): H 9.447 9.447 8.682 0.765 RESID 91 (E): N 122.801 122.801 123.842 -1.041 RESID 91 (E): C 175.565 175.565 174.445 1.120 RESID 91 (E): CA 54.465 54.465 55.132 -0.667 RESID 91 (E): CB 29.662 29.662 33.638 -3.976 RESID 91 (E): H 8.360 8.360 8.365 -0.005 RESID 92 (W): N 126.018 126.018 122.924 3.094 RESID 92 (W): C 175.070 175.070 175.251 -0.181 RESID 92 (W): CA 56.190 56.190 56.645 -0.455 RESID 92 (W): CB 30.582 30.582 31.814 -1.232 RESID 92 (W): H 9.425 9.425 8.552 0.873 RESID 93 (E): N 126.381 126.381 120.077 6.304 RESID 93 (E): C 175.637 175.637 175.991 -0.354 RESID 93 (E): CA 56.769 56.769 57.596 -0.827 RESID 93 (E): CB 25.944 25.944 29.025 -3.081 RESID 93 (E): H 8.914 8.914 9.067 -0.153 RESID 94 (K): N 107.891 107.891 112.330 -4.439 RESID 94 (K): C 175.359 175.359 175.660 -0.301 RESID 94 (K): CA 57.429 57.429 57.210 0.219 RESID 94 (K): CB 28.642 28.642 30.714 -2.072 RESID 94 (K): H 8.634 8.634 8.487 0.147 RESID 95 (K): N 120.490 120.490 119.274 1.216 RESID 95 (K): C 174.369 174.369 174.438 -0.069 RESID 95 (K): CA 54.353 54.353 55.181 -0.828 RESID 95 (K): CB 34.463 34.463 35.575 -1.111 RESID 95 (K): H 7.924 7.924 7.665 0.259 RESID 96 (T): N 115.278 115.278 114.873 0.405 RESID 96 (T): C 174.317 174.317 173.296 1.021 RESID 96 (T): CA 61.203 61.203 60.550 0.653 RESID 96 (T): CB 69.348 69.348 69.901 -0.553 RESID 96 (T): H 7.967 7.967 7.826 0.141 RESID 97 (Y): N 123.254 123.254 125.836 -2.582 RESID 97 (Y): C 173.320 173.320 174.608 -1.288 RESID 97 (Y): CA 55.884 55.884 56.385 -0.501 RESID 97 (Y): CB 41.136 41.136 41.275 -0.139 RESID 97 (Y): H 9.232 9.232 8.653 0.579 RESID 98 (Q): N 122.574 122.574 118.158 4.416 RESID 98 (Q): C 172.781 172.781 174.617 -1.836 RESID 98 (Q): CA 55.171 55.171 55.062 0.109 RESID 98 (Q): CB 28.399 28.399 30.544 -2.145 RESID 98 (Q): H 9.000 9.000 8.804 0.196 RESID 99 (L): N 130.218 130.218 124.217 6.001 RESID 99 (L): C 172.806 172.806 174.370 -1.564 RESID 99 (L): CA 52.050 52.050 53.721 -1.671 RESID 99 (L): CB 44.752 44.752 45.450 -0.698 RESID 99 (L): H 9.246 9.246 8.931 0.315 RESID 100 (D): N 124.931 124.931 127.111 -2.180 RESID 100 (D): C 172.626 172.626 174.276 -1.650 RESID 100 (D): CA 50.430 50.430 53.282 -2.852 RESID 100 (D): CB 37.328 37.328 42.176 -4.848 RESID 100 (D): H 9.253 9.253 8.420 0.833 RESID 101 (L): N 119.402 119.402 123.936 -4.534 RESID 101 (L): C 173.869 173.869 175.136 -1.267 RESID 101 (L): CA 51.655 51.655 53.765 -2.110 RESID 101 (L): CB 44.166 44.166 43.902 0.264 RESID 101 (L): H 8.726 8.726 7.722 1.004 RESID 102 (F): N 117.952 117.952 118.396 -0.444 RESID 102 (F): C 175.853 175.853 175.284 0.569 RESID 102 (F): CA 53.282 53.282 55.656 -2.374 RESID 102 (F): CB 41.824 41.824 41.170 0.654 RESID 102 (F): H 8.236 8.236 8.893 -0.657 RESID 103 (T): N 106.853 106.853 118.350 -11.497 RESID 103 (T): C 175.154 175.154 174.177 0.977 RESID 103 (T): CA 57.685 57.685 60.444 -2.759 RESID 103 (T): CB 71.037 71.037 69.351 1.686 RESID 103 (T): H 7.917 7.917 8.852 -0.935 RESID 104 (A): N 122.348 122.348 128.298 -5.950 RESID 104 (A): C 175.947 175.947 174.765 1.182 RESID 104 (A): CA 49.807 49.807 50.337 -0.529 RESID 104 (A): CB 22.428 22.428 22.468 -0.040 RESID 104 (A): H 8.930 8.930 8.781 0.149 RESID 105 (L): N 119.855 119.855 119.132 0.723 RESID 105 (L): C 179.628 179.628 179.025 0.603 RESID 105 (L): CA 53.123 53.123 54.158 -1.035 RESID 105 (L): CB 41.334 41.334 43.474 -2.140 RESID 105 (L): H 8.316 8.316 9.073 -0.757 RESID 106 (A): N 123.662 123.662 124.578 -0.916 RESID 106 (A): C 181.056 181.056 179.341 1.715 RESID 106 (A): CA 56.349 56.349 55.253 1.096 RESID 106 (A): CB 17.315 17.315 18.440 -1.125 RESID 106 (A): H 8.306 8.306 8.493 -0.187 RESID 107 (E): N 114.825 114.825 115.603 -0.778 RESID 107 (E): C 177.854 177.854 176.733 1.121 RESID 107 (E): CA 58.386 58.386 58.216 0.170 RESID 107 (E): CB 27.844 27.844 28.581 -0.737 RESID 107 (E): H 9.754 9.754 8.893 0.861 RESID 108 (E): N 115.097 115.097 117.853 -2.756 RESID 108 (E): C 178.001 178.001 177.306 0.695 RESID 108 (E): CA 54.926 54.926 56.102 -1.176 RESID 108 (E): CB 30.001 30.001 29.974 0.027 RESID 108 (E): H 7.859 7.859 7.819 0.040 RESID 109 (K): N 118.360 118.360 121.773 -3.413 RESID 109 (K): C 172.691 172.691 176.346 -3.655 RESID 109 (K): CA 62.902 62.902 62.343 0.560 RESID 109 (K): CB 30.541 30.541 30.765 -0.224 RESID 109 (K): H 7.660 7.660 7.516 0.144 RESID 111 (Y): N 114.054 114.054 118.064 -4.010 RESID 111 (Y): C 179.764 179.764 178.006 1.758 RESID 111 (Y): CA 58.998 58.998 61.588 -2.590 RESID 111 (Y): CB 35.956 35.956 37.474 -1.518 RESID 111 (Y): H 6.583 6.583 8.041 -1.458 RESID 112 (A): N 124.749 124.749 122.303 2.446 RESID 112 (A): C 179.430 179.430 179.346 0.084 RESID 112 (A): CA 54.969 54.969 55.069 -0.100 RESID 112 (A): CB 18.812 18.812 18.702 0.110 RESID 112 (A): H 8.753 8.753 8.719 0.034 RESID 113 (I): N 119.130 119.130 119.949 -0.819 RESID 113 (I): C 178.646 178.646 178.528 0.118 RESID 113 (I): CA 66.401 66.401 64.223 2.178 RESID 113 (I): CB 37.237 37.237 36.589 0.648 RESID 113 (I): H 8.946 8.946 8.212 0.734 RESID 114 (F): N 121.758 121.758 121.385 0.373 RESID 114 (F): C 177.954 177.954 177.724 0.230 RESID 114 (F): CA 59.777 59.777 61.820 -2.043 RESID 114 (F): CB 39.064 39.064 38.457 0.607 RESID 114 (F): H 7.940 7.940 8.468 -0.528 RESID 115 (H): N 116.547 116.547 119.940 -3.393 RESID 115 (H): C 176.161 176.161 177.361 -1.200 RESID 115 (H): CA 59.119 59.119 59.359 -0.240 RESID 115 (H): CB 31.067 31.067 29.623 1.444 RESID 115 (H): H 7.767 7.767 8.093 -0.326 RESID 116 (F): N 109.387 109.387 115.170 -5.783 RESID 116 (F): C 177.282 177.282 176.072 1.210 RESID 116 (F): CA 61.434 61.434 59.306 2.128 RESID 116 (F): CB 37.255 37.255 39.280 -2.025 RESID 116 (F): H 8.989 8.989 8.218 0.771 RESID 117 (T): N 116.864 116.864 114.374 2.490 RESID 117 (T): C 172.889 172.889 173.595 -0.706 RESID 117 (T): CA 66.997 66.997 62.164 4.833 RESID 117 (T): CB 67.948 67.948 68.494 -0.546 RESID 117 (T): H 7.988 7.988 7.759 0.229 RESID 118 (G): N 103.320 103.320 109.080 -5.760 RESID 118 (G): C 176.912 176.912 171.270 5.642 RESID 118 (G): CA 44.182 44.182 44.391 -0.209 RESID 118 (G): H 6.550 6.550 7.104 -0.554 RESID 120 (V): N 120.671 120.671 120.982 -0.311 RESID 120 (V): C 176.283 176.283 176.961 -0.678 RESID 120 (V): CA 66.940 66.940 64.667 2.273 RESID 120 (V): CB 29.852 29.852 32.083 -2.231 RESID 120 (V): H 8.408 8.408 8.314 0.094 RESID 121 (S): N 111.789 111.789 116.661 -4.872 RESID 121 (S): C 175.658 175.658 176.485 -0.827 RESID 121 (S): CA 60.814 60.814 61.469 -0.655 RESID 121 (S): CB 60.253 60.253 62.102 -1.849 RESID 121 (S): H 8.290 8.290 8.361 -0.071 RESID 122 (Y): N 123.254 123.254 122.577 0.677 RESID 122 (Y): C 174.611 174.611 177.426 -2.815 RESID 122 (Y): CA 58.546 58.546 60.849 -2.303 RESID 122 (Y): CB 38.139 38.139 38.078 0.061 RESID 122 (Y): H 6.303 6.303 8.227 -1.924 RESID 123 (L): N 114.825 114.825 119.248 -4.423 RESID 123 (L): C 178.891 178.891 179.224 -0.333 RESID 123 (L): CA 56.779 56.779 58.096 -1.317 RESID 123 (L): CB 40.638 40.638 41.205 -0.567 RESID 123 (L): H 6.965 6.965 7.693 -0.728 RESID 124 (I): N 114.915 114.915 118.764 -3.849 RESID 124 (I): C 177.187 177.187 177.875 -0.688 RESID 124 (I): CA 64.431 64.431 65.519 -1.087 RESID 124 (I): CB 36.555 36.555 37.390 -0.835 RESID 124 (I): H 7.531 7.531 7.902 -0.371 RESID 125 (R): N 115.278 115.278 118.938 -3.660 RESID 125 (R): C 178.473 178.473 179.291 -0.818 RESID 125 (R): CA 58.459 58.459 58.950 -0.491 RESID 125 (R): CB 27.079 27.079 29.413 -2.334 RESID 125 (R): H 6.809 6.809 8.027 -1.218 RESID 126 (I): N 124.160 124.160 119.473 4.687 RESID 126 (I): C 178.172 178.172 177.184 0.988 RESID 126 (I): CA 60.927 60.927 62.847 -1.920 RESID 126 (I): CB 34.466 34.466 37.507 -3.041 RESID 126 (I): H 7.408 7.408 7.883 -0.475 RESID 127 (R): N 117.136 117.136 121.854 -4.718 RESID 127 (R): C 179.227 179.227 178.414 0.813 RESID 127 (R): CA 60.216 60.216 59.694 0.522 RESID 127 (R): CB 27.789 27.789 29.690 -1.901 RESID 127 (R): H 8.230 8.230 8.144 0.086 RESID 128 (A): N 121.305 121.305 120.753 0.552 RESID 128 (A): C 179.933 179.933 178.956 0.977 RESID 128 (A): CA 54.706 54.706 55.176 -0.470 RESID 128 (A): CB 18.338 18.338 18.228 0.110 RESID 128 (A): H 8.666 8.666 8.018 0.648 RESID 129 (A): N 120.943 120.943 122.007 -1.064 RESID 129 (A): C 181.336 181.336 179.980 1.356 RESID 129 (A): CA 54.708 54.708 54.956 -0.248 RESID 129 (A): CB 16.860 16.860 18.292 -1.432 RESID 129 (A): H 7.837 7.837 7.512 0.325 RESID 130 (L): N 117.726 117.726 118.011 -0.285 RESID 130 (L): C 179.432 179.432 179.480 -0.048 RESID 130 (L): CA 57.176 57.176 57.978 -0.802 RESID 130 (L): CB 40.566 40.566 41.745 -1.179 RESID 130 (L): H 8.114 8.114 8.207 -0.093 RESID 131 (K): N 124.115 124.115 121.162 2.953 RESID 131 (K): C 181.452 181.452 179.548 1.904 RESID 131 (K): CA 58.886 58.886 58.928 -0.042 RESID 131 (K): CB 32.198 32.198 31.919 0.279 RESID 131 (K): H 8.849 8.849 7.867 0.982 RESID 132 (K): N 119.447 119.447 118.402 1.045 RESID 132 (K): C 177.607 177.607 177.888 -0.281 RESID 132 (K): CA 57.952 57.952 58.711 -0.759 RESID 132 (K): CB 31.425 31.425 31.946 -0.521 RESID 132 (K): H 7.778 7.778 8.296 -0.518 RESID 133 (K): N 116.638 116.638 115.437 1.201 RESID 133 (K): C 174.681 174.681 176.140 -1.459 RESID 133 (K): CA 55.078 55.078 55.385 -0.307 RESID 133 (K): CB 31.640 31.640 32.396 -0.756 RESID 133 (K): H 7.617 7.617 7.651 -0.034 RESID 134 (N): N 110.792 110.792 116.866 -6.074 RESID 134 (N): C 174.034 174.034 173.359 0.675 RESID 134 (N): CA 54.615 54.615 54.272 0.343 RESID 134 (N): CB 36.052 36.052 37.148 -1.096 RESID 134 (N): H 8.123 8.123 8.511 -0.388 RESID 135 (Y): N 115.867 115.867 116.599 -0.732 RESID 135 (Y): C 175.122 175.122 174.034 1.088 RESID 135 (Y): CA 56.752 56.752 57.486 -0.734 RESID 135 (Y): CB 41.916 41.916 43.867 -1.950 RESID 135 (Y): H 8.133 8.133 7.978 0.155 RESID 136 (K): N 119.870 119.870 122.996 -3.126 RESID 136 (K): C 174.324 174.324 175.576 -1.252 RESID 136 (K): CA 55.181 55.181 55.778 -0.597 RESID 136 (K): CB 34.073 34.073 34.279 -0.206 RESID 136 (K): H 9.234 9.234 8.534 0.700 RESID 137 (L): N 129.708 129.708 122.693 7.015 RESID 137 (L): C 173.798 173.798 175.014 -1.216 RESID 137 (L): CA 52.834 52.834 55.851 -3.017 RESID 137 (L): CB 44.983 44.983 41.841 3.142 RESID 137 (L): H 8.959 8.959 8.331 0.628 RESID 140 (Y): N 120.580 120.580 113.342 7.238 RESID 140 (Y): C 174.705 174.705 175.426 -0.721 RESID 140 (Y): CA 56.452 56.452 57.581 -1.129 RESID 140 (Y): CB 38.301 38.301 38.225 0.076 RESID 140 (Y): H 8.962 8.962 7.322 1.640 RESID 141 (G): N 104.986 104.986 105.671 -0.685 RESID 141 (G): C 181.854 181.854 172.195 9.659 RESID 141 (G): CA 44.122 44.122 44.512 -0.390 RESID 141 (G): H 7.555 7.555 7.073 0.482 RESID 142 (L): N 118.269 118.269 122.534 -4.265 RESID 142 (L): C 174.067 174.067 175.651 -1.584 RESID 142 (L): CA 52.502 52.502 53.925 -1.423 RESID 142 (L): CB 44.542 44.542 42.947 1.595 RESID 142 (L): H 7.794 7.794 8.373 -0.579 RESID 143 (F): N 122.076 122.076 125.538 -3.462 RESID 143 (F): C 175.199 175.199 175.037 0.162 RESID 143 (F): CA 56.032 56.032 57.352 -1.320 RESID 143 (F): CB 42.070 42.070 39.324 2.746 RESID 143 (F): H 9.522 9.522 8.906 0.616 RESID 144 (K): N 121.305 121.305 125.956 -4.651 RESID 144 (K): C 176.917 176.917 176.099 0.818 RESID 144 (K): CA 55.356 55.356 54.270 1.086 RESID 144 (K): CB 33.679 33.679 32.324 1.355 RESID 144 (K): H 9.076 9.076 8.923 0.153 RESID 145 (N): N 126.834 126.834 122.935 3.899 RESID 145 (N): C 175.070 175.070 175.269 -0.199 RESID 145 (N): CA 54.764 54.764 54.436 0.328 RESID 145 (N): CB 36.430 36.430 38.016 -1.586 RESID 145 (N): H 9.618 9.618 9.109 0.509 RESID 146 (Q): N 110.112 110.112 110.822 -0.710 RESID 146 (Q): C 175.198 175.198 174.830 0.368 RESID 146 (Q): CA 56.896 56.896 57.360 -0.464 RESID 146 (Q): CB 26.368 26.368 28.034 -1.666 RESID 146 (Q): H 9.140 9.140 8.761 0.379 RESID 147 (T): N 116.003 116.003 116.331 -0.328 RESID 147 (T): C 173.224 173.224 173.413 -0.189 RESID 147 (T): CA 61.450 61.450 61.214 0.236 RESID 147 (T): CB 70.285 70.285 69.811 0.474 RESID 147 (T): H 8.069 8.069 7.533 0.536 RESID 148 (L): N 129.281 129.281 130.742 -1.461 RESID 148 (L): C 176.703 176.703 175.528 1.175 RESID 148 (L): CA 55.466 55.466 55.399 0.067 RESID 148 (L): CB 41.725 41.725 42.774 -1.049 RESID 148 (L): H 8.831 8.831 8.916 -0.085 RESID 149 (V): N 130.189 130.189 127.480 2.709 RESID 149 (V): C 175.012 175.012 173.619 1.393 RESID 149 (V): CA 59.269 59.269 59.139 0.130 RESID 149 (V): CB 31.456 31.456 35.142 -3.686 RESID 149 (V): H 9.243 9.243 8.467 0.776 RESID 151 (L): N 123.481 123.481 121.953 1.528 RESID 151 (L): C 177.679 177.679 177.335 0.344 RESID 151 (L): CA 53.997 53.997 54.445 -0.448 RESID 151 (L): CB 43.619 43.619 42.819 0.799 RESID 151 (L): H 8.080 8.080 8.163 -0.083 RESID 152 (K): N 126.381 126.381 120.322 6.059 RESID 152 (K): C 175.115 175.115 175.358 -0.243 RESID 152 (K): CA 54.596 54.596 56.600 -2.004 RESID 152 (K): CB 29.065 29.065 32.736 -3.671 RESID 152 (K): H 9.112 9.112 8.379 0.733 RESID 153 (I): N 113.737 113.737 115.509 -1.772 RESID 153 (I): C 175.748 175.748 174.515 1.233 RESID 153 (I): CA 58.389 58.389 59.317 -0.928 RESID 153 (I): CB 41.803 41.803 40.205 1.598 RESID 153 (I): H 7.304 7.304 7.346 -0.042 RESID 154 (T): N 110.656 110.656 113.347 -2.691 RESID 154 (T): C 174.864 174.864 173.468 1.396 RESID 154 (T): CA 62.141 62.141 62.224 -0.083 RESID 154 (T): CB 70.413 70.413 71.173 -0.760 RESID 154 (T): H 9.382 9.382 9.315 0.067 RESID 155 (T): N 110.746 110.746 118.528 -7.782 RESID 155 (T): C 174.718 174.718 174.848 -0.130 RESID 155 (T): CA 58.785 58.785 61.674 -2.889 RESID 155 (T): CB 72.277 72.277 71.194 1.083 RESID 155 (T): H 7.746 7.746 8.259 -0.513 RESID 156 (E): N 122.302 122.302 123.987 -1.685 RESID 156 (E): C 177.289 177.289 178.303 -1.014 RESID 156 (E): CA 58.824 58.824 61.101 -2.277 RESID 156 (E): CB 28.381 28.381 29.000 -0.619 RESID 156 (E): H 9.490 9.490 9.011 0.479 RESID 157 (K): N 118.905 118.905 117.403 1.502 RESID 157 (K): C 178.241 178.241 178.739 -0.498 RESID 157 (K): CA 59.765 59.765 58.774 0.991 RESID 157 (K): CB 31.278 31.278 31.842 -0.564 RESID 157 (K): H 8.329 8.329 8.336 -0.007 RESID 158 (E): N 116.230 116.230 121.032 -4.802 RESID 158 (E): C 178.988 178.988 178.764 0.224 RESID 158 (E): CA 58.256 58.256 59.222 -0.966 RESID 158 (E): CB 29.058 29.058 29.388 -0.330 RESID 158 (E): H 7.611 7.611 7.831 -0.220 RESID 159 (L): N 118.978 118.978 120.726 -1.748 RESID 159 (L): C 176.347 176.347 178.353 -2.006 RESID 159 (L): CA 53.239 53.239 58.371 -5.132 RESID 159 (L): CB 39.543 39.543 41.736 -2.193 RESID 159 (L): H 7.704 7.704 8.099 -0.395 RESID 160 (I): N 117.227 117.227 116.228 0.999 RESID 160 (I): C 177.219 177.219 178.042 -0.823 RESID 160 (I): CA 65.615 65.615 64.999 0.616 RESID 160 (I): CB 37.557 37.557 36.974 0.583 RESID 160 (I): H 7.886 7.886 7.302 0.584 RESID 161 (K): N 115.912 115.912 120.077 -4.165 RESID 161 (K): C 180.990 180.990 179.271 1.719 RESID 161 (K): CA 58.631 58.631 58.492 0.139 RESID 161 (K): CB 30.748 30.748 31.636 -0.888 RESID 161 (K): H 7.536 7.536 8.299 -0.763 RESID 162 (E): N 120.852 120.852 119.118 1.734 RESID 162 (E): C 178.793 178.793 178.656 0.137 RESID 162 (E): CA 57.982 57.982 58.620 -0.638 RESID 162 (E): CB 27.792 27.792 29.749 -1.957 RESID 162 (E): H 8.392 8.392 7.876 0.516 RESID 163 (L): N 115.912 115.912 116.457 -0.545 RESID 163 (L): C 176.370 176.370 177.015 -0.645 RESID 163 (L): CA 55.094 55.094 55.370 -0.276 RESID 163 (L): CB 41.174 41.174 42.897 -1.723 RESID 163 (L): H 8.031 8.031 7.971 0.060 RESID 164 (G): N 103.160 103.160 104.720 -1.560 RESID 164 (G): C 174.240 174.240 174.208 0.032 RESID 164 (G): CA 44.302 44.302 44.850 -0.548 RESID 164 (G): H 7.625 7.625 7.623 0.002 RESID 165 (F): N 117.952 117.952 118.885 -0.933 RESID 165 (F): C 174.556 174.556 174.506 0.050 RESID 165 (F): CA 55.465 55.465 55.955 -0.490 RESID 165 (F): CB 40.762 40.762 42.589 -1.827 RESID 165 (F): H 7.283 7.283 8.446 -1.163 RESID 166 (T): N 118.178 118.178 113.218 4.960 RESID 166 (T): C 175.306 175.306 173.864 1.442 RESID 166 (T): CA 63.466 63.466 61.346 2.120 RESID 166 (T): CB 68.721 68.721 70.330 -1.609 RESID 166 (T): H 9.678 9.678 8.575 1.103 RESID 167 (Y): N 128.239 128.239 123.414 4.825 RESID 167 (Y): C 173.297 173.297 175.613 -2.316 RESID 167 (Y): CA 60.412 60.412 59.618 0.794 RESID 167 (Y): CB 36.722 36.722 39.497 -2.775 RESID 167 (Y): H 9.264 9.264 8.565 0.699 RESID 168 (R): N 126.789 126.789 124.502 2.287 RESID 168 (R): C 175.297 175.297 174.250 1.047 RESID 168 (R): CA 52.765 52.765 54.368 -1.603 RESID 168 (R): CB 31.326 31.326 32.519 -1.193 RESID 168 (R): H 7.030 7.030 7.893 -0.863 RESID 169 (I): N 119.221 119.221 116.405 2.816 RESID 169 (I): C 174.522 174.522 175.054 -0.532 RESID 169 (I): CA 60.279 60.279 57.177 3.102 RESID 169 (I): CB 34.647 34.647 39.372 -4.725 RESID 169 (I): H 8.349 8.349 8.206 0.143 RESID 171 (K): N 111.335 111.335 117.834 -6.499 RESID 171 (K): C 176.638 176.638 177.763 -1.125 RESID 171 (K): CA 57.538 57.538 59.072 -1.534 RESID 171 (K): CB 31.967 31.967 31.501 0.466 RESID 171 (K): H 8.198 8.198 8.612 -0.414 RESID 172 (K): N 116.411 116.411 115.915 0.496 RESID 172 (K): C 175.331 175.331 175.637 -0.306 RESID 172 (K): CA 54.001 54.001 55.181 -1.180 RESID 172 (K): CB 31.818 31.818 33.439 -1.621 RESID 172 (K): H 7.843 7.843 7.556 0.287 RESID 173 (R): N 120.490 120.490 117.783 2.707 RESID 173 (R): C 172.830 172.830 175.268 -2.438 RESID 173 (R): CA 57.175 57.175 56.483 0.692 RESID 173 (R): CB 28.829 28.829 28.685 0.144 RESID 173 (R): H 6.917 6.917 7.600 -0.683 N HA C CA CB H RESID 3 (T): 0.410 ----- 0.402 0.240 0.363 0.472 RESID 4 (L): -2.266 ----- 0.364 -0.041 -2.686 -0.453 RESID 5 (I): -0.957 ----- 0.546 -1.212 -0.078 -0.173 RESID 6 (Q): 0.218 ----- 0.162 -0.460 0.152 -0.289 RESID 7 (G): -0.388 ----- -1.774 -0.337 ----- 0.568 RESID 8 (K): -1.611 ----- 1.152 1.831 -1.047 1.164 RESID 9 (K): -1.561 ----- ----- -0.501 -0.950 0.088 RESID 10 (I): 3.752 ----- 0.136 -0.228 -1.183 -0.242 RESID 11 (V): -1.675 ----- -1.619 1.097 -0.994 0.455 RESID 12 (N): -1.359 ----- 0.205 -0.097 -0.829 0.356 RESID 13 (H): 0.034 ----- 0.435 0.547 -0.154 -0.007 RESID 14 (L): -3.906 ----- 1.261 0.395 -1.733 -0.028 RESID 15 (R): -4.484 ----- -0.549 1.148 -0.826 -0.065 RESID 16 (S): -3.665 ----- 1.126 -1.420 0.022 -0.832 RESID 17 (R): -0.403 ----- -1.144 0.887 0.745 0.588 RESID 18 (L): 0.326 ----- 0.820 -1.071 -0.130 1.233 RESID 19 (A): 1.339 ----- -1.247 -0.663 0.597 0.723 RESID 20 (F): -2.178 ----- -0.670 -0.287 -0.327 0.062 RESID 21 (E): 1.071 ----- -0.545 -0.194 -2.873 -0.852 RESID 22 (Y): 4.755 ----- -0.028 -3.281 0.461 0.258 RESID 23 (N): 1.712 ----- 0.296 -1.229 -1.867 0.165 RESID 24 (G): -0.412 ----- -0.829 -0.113 ----- 0.296 RESID 25 (Q): -2.645 ----- -1.873 -0.909 1.795 -0.552 RESID 26 (L): -1.972 ----- -0.666 -1.119 -1.498 -0.097 RESID 27 (I): 4.868 ----- 0.839 0.499 -2.487 0.059 RESID 28 (K): -1.973 ----- 1.432 1.177 -1.605 0.035 RESID 29 (I): 11.024 ----- 1.540 0.956 -3.454 0.268 RESID 30 (L): 8.689 ----- 1.001 1.422 -5.092 1.015 RESID 31 (S): -1.543 ----- 1.207 -1.239 -0.737 0.042 RESID 32 (K): -6.154 ----- -0.314 -1.374 -1.900 -0.129 RESID 33 (N): 2.065 ----- -1.693 0.002 -0.548 0.192 RESID 34 (I): -1.921 ----- 0.770 -0.383 -2.730 -0.157 RESID 35 (V): 1.212 ----- 0.947 -0.345 -1.448 0.454 RESID 36 (A): -1.634 ----- 0.206 1.068 -0.309 0.399 RESID 37 (V): -4.475 ----- -1.465 -0.562 -0.708 0.590 RESID 38 (G): 1.346 ----- -1.965 -0.432 ----- 0.757 RESID 39 (S): -3.253 ----- -1.329 -2.029 -1.540 1.253 RESID 40 (L): -6.556 ----- 2.539 1.307 0.758 -0.331 RESID 41 (R): 5.632 ----- -0.146 2.136 -2.548 -0.693 RESID 42 (R): -7.454 ----- -3.214 0.460 -2.845 -0.312 RESID 43 (E): -5.061 ----- 1.330 -0.859 -1.722 -0.288 RESID 44 (E): -1.113 ----- -1.190 -0.736 -1.781 -0.184 RESID 45 (K): -6.745 ----- 0.800 0.689 -1.273 -0.535 RESID 46 (M): -3.284 ----- -0.369 -1.573 -1.326 0.319 RESID 47 (L): 1.812 ----- 2.696 -1.449 -2.011 0.429 RESID 48 (N): 0.163 ----- -0.102 0.939 -1.120 0.331 RESID 49 (D): -2.218 ----- -0.274 -1.593 -3.631 -0.204 RESID 50 (V): 0.178 ----- -2.198 0.365 -0.178 0.469 RESID 51 (D): -1.366 ----- -1.163 -0.503 0.124 0.483 RESID 52 (L): -2.071 ----- -1.001 -1.326 -2.443 0.770 RESID 53 (L): -3.587 ----- -0.924 -0.673 -0.452 -0.132 RESID 54 (I): -2.030 ----- 0.111 -1.598 -1.306 0.150 RESID 55 (I): -1.168 ----- 0.168 -2.920 -6.014 0.901 RESID 56 (V): 3.171 ----- 2.294 -0.172 -0.248 0.218 RESID 58 (E): -6.804 ----- -0.642 -0.964 0.812 -1.320 RESID 59 (K): 4.816 ----- 3.048 2.937 -1.041 0.525 RESID 60 (K): -0.600 ----- -0.845 0.911 -2.297 1.581 RESID 61 (L): -5.761 ----- 0.259 -2.686 -0.146 -0.818 RESID 62 (L): 1.274 ----- 0.120 0.442 -1.245 0.146 RESID 63 (K): -3.188 ----- -2.315 0.043 -1.725 -0.555 RESID 64 (H): -5.278 ----- -0.370 -2.958 0.924 -0.010 RESID 65 (V): -1.720 ----- -2.681 1.503 -2.312 -0.368 RESID 66 (L): -5.083 ----- ----- 0.099 -3.037 1.078 RESID 68 (N): -5.405 ----- 1.514 -1.870 -1.382 -1.053 RESID 69 (I): -2.499 ----- ----- -0.268 -2.597 -1.285 RESID 70 (R): -1.327 ----- 1.385 -1.492 -0.807 0.032 RESID 71 (I): -1.055 ----- 1.116 1.004 -3.240 0.230 RESID 72 (K): 0.313 ----- 1.203 2.360 -1.438 -0.188 RESID 73 (G): 0.191 ----- -0.270 0.465 ----- 0.088 RESID 74 (L): -1.268 ----- 0.109 -0.171 -0.709 -0.519 RESID 75 (S): 3.456 ----- 0.478 -0.560 -1.796 0.439 RESID 76 (F): -1.844 ----- -0.965 -1.137 -0.446 0.384 RESID 77 (S): -4.219 ----- -0.316 -1.184 -0.036 0.418 RESID 78 (V): -2.888 ----- -0.104 -0.235 0.794 0.069 RESID 79 (K): -1.199 ----- 1.537 3.250 -0.421 0.173 RESID 80 (V): -14.293 ----- ----- -4.654 1.469 -1.225 RESID 81 (C): -6.187 ----- -1.513 1.721 0.183 1.059 RESID 82 (G): 6.818 ----- -2.218 -0.794 ----- 0.752 RESID 83 (E): -7.562 ----- 2.661 0.655 0.244 -0.205 RESID 84 (R): 1.403 ----- 1.340 -1.403 -1.090 2.070 RESID 85 (K): 4.131 ----- -1.588 -0.224 -0.920 0.654 RESID 86 (C): 4.129 ----- -1.240 -2.164 1.355 0.513 RESID 87 (V): 0.418 ----- -0.834 -1.002 0.788 0.427 RESID 88 (L): -1.491 ----- -0.020 -1.339 -2.436 0.573 RESID 89 (F): -2.903 ----- 1.307 -0.879 -1.041 0.145 RESID 90 (I): 0.578 ----- -0.942 -0.555 -0.866 0.765 RESID 91 (E): -1.041 ----- 1.120 -0.667 -3.976 -0.005 RESID 92 (W): 3.094 ----- -0.181 -0.455 -1.232 0.873 RESID 93 (E): 6.304 ----- -0.354 -0.827 -3.081 -0.153 RESID 94 (K): -4.439 ----- -0.301 0.219 -2.072 0.147 RESID 95 (K): 1.216 ----- -0.069 -0.828 -1.111 0.259 RESID 96 (T): 0.405 ----- 1.021 0.653 -0.553 0.141 RESID 97 (Y): -2.582 ----- -1.288 -0.501 -0.139 0.579 RESID 98 (Q): 4.416 ----- -1.836 0.109 -2.145 0.196 RESID 99 (L): 6.001 ----- -1.564 -1.671 -0.698 0.315 RESID 100 (D): -2.180 ----- -1.650 -2.852 -4.848 0.833 RESID 101 (L): -4.534 ----- -1.267 -2.110 0.264 1.004 RESID 102 (F): -0.444 ----- 0.569 -2.374 0.654 -0.657 RESID 103 (T): -11.497 ----- 0.977 -2.759 1.686 -0.935 RESID 104 (A): -5.950 ----- 1.182 -0.529 -0.040 0.149 RESID 105 (L): 0.723 ----- 0.603 -1.035 -2.140 -0.757 RESID 106 (A): -0.916 ----- 1.715 1.096 -1.125 -0.187 RESID 107 (E): -0.778 ----- 1.121 0.170 -0.737 0.861 RESID 108 (E): -2.756 ----- 0.695 -1.176 0.027 0.040 RESID 109 (K): -3.413 ----- -3.655 0.560 -0.224 0.144 RESID 111 (Y): -4.010 ----- 1.758 -2.590 -1.518 -1.458 RESID 112 (A): 2.446 ----- 0.084 -0.100 0.110 0.034 RESID 113 (I): -0.819 ----- 0.118 2.178 0.648 0.734 RESID 114 (F): 0.373 ----- 0.230 -2.043 0.607 -0.528 RESID 115 (H): -3.393 ----- -1.200 -0.240 1.444 -0.326 RESID 116 (F): -5.783 ----- 1.210 2.128 -2.025 0.771 RESID 117 (T): 2.490 ----- -0.706 4.833 -0.546 0.229 RESID 118 (G): -5.760 ----- 5.642 -0.209 ----- -0.554 RESID 120 (V): -0.311 ----- -0.678 2.273 -2.231 0.094 RESID 121 (S): -4.872 ----- -0.827 -0.655 -1.849 -0.071 RESID 122 (Y): 0.677 ----- -2.815 -2.303 0.061 -1.924 RESID 123 (L): -4.423 ----- -0.333 -1.317 -0.567 -0.728 RESID 124 (I): -3.849 ----- -0.688 -1.087 -0.835 -0.371 RESID 125 (R): -3.660 ----- -0.818 -0.491 -2.334 -1.218 RESID 126 (I): 4.687 ----- 0.988 -1.920 -3.041 -0.475 RESID 127 (R): -4.718 ----- 0.813 0.522 -1.901 0.086 RESID 128 (A): 0.552 ----- 0.977 -0.470 0.110 0.648 RESID 129 (A): -1.064 ----- 1.356 -0.248 -1.432 0.325 RESID 130 (L): -0.285 ----- -0.048 -0.802 -1.179 -0.093 RESID 131 (K): 2.953 ----- 1.904 -0.042 0.279 0.982 RESID 132 (K): 1.045 ----- -0.281 -0.759 -0.521 -0.518 RESID 133 (K): 1.201 ----- -1.459 -0.307 -0.756 -0.034 RESID 134 (N): -6.074 ----- 0.675 0.343 -1.096 -0.388 RESID 135 (Y): -0.732 ----- 1.088 -0.734 -1.950 0.155 RESID 136 (K): -3.126 ----- -1.252 -0.597 -0.206 0.700 RESID 137 (L): 7.015 ----- -1.216 -3.017 3.142 0.628 RESID 140 (Y): 7.238 ----- -0.721 -1.129 0.076 1.640 RESID 141 (G): -0.685 ----- 9.659 -0.390 ----- 0.482 RESID 142 (L): -4.265 ----- -1.584 -1.423 1.595 -0.579 RESID 143 (F): -3.462 ----- 0.162 -1.320 2.746 0.616 RESID 144 (K): -4.651 ----- 0.818 1.086 1.355 0.153 RESID 145 (N): 3.899 ----- -0.199 0.328 -1.586 0.509 RESID 146 (Q): -0.710 ----- 0.368 -0.464 -1.666 0.379 RESID 147 (T): -0.328 ----- -0.189 0.236 0.474 0.536 RESID 148 (L): -1.461 ----- 1.175 0.067 -1.049 -0.085 RESID 149 (V): 2.709 ----- 1.393 0.130 -3.686 0.776 RESID 151 (L): 1.528 ----- 0.344 -0.448 0.799 -0.083 RESID 152 (K): 6.059 ----- -0.243 -2.004 -3.671 0.733 RESID 153 (I): -1.772 ----- 1.233 -0.928 1.598 -0.042 RESID 154 (T): -2.691 ----- 1.396 -0.083 -0.760 0.067 RESID 155 (T): -7.782 ----- -0.130 -2.889 1.083 -0.513 RESID 156 (E): -1.685 ----- -1.014 -2.277 -0.619 0.479 RESID 157 (K): 1.502 ----- -0.498 0.991 -0.564 -0.007 RESID 158 (E): -4.802 ----- 0.224 -0.966 -0.330 -0.220 RESID 159 (L): -1.748 ----- -2.006 -5.132 -2.193 -0.395 RESID 160 (I): 0.999 ----- -0.823 0.616 0.583 0.584 RESID 161 (K): -4.165 ----- 1.719 0.139 -0.888 -0.763 RESID 162 (E): 1.734 ----- 0.137 -0.638 -1.957 0.516 RESID 163 (L): -0.545 ----- -0.645 -0.276 -1.723 0.060 RESID 164 (G): -1.560 ----- 0.032 -0.548 ----- 0.002 RESID 165 (F): -0.933 ----- 0.050 -0.490 -1.827 -1.163 RESID 166 (T): 4.960 ----- 1.442 2.120 -1.609 1.103 RESID 167 (Y): 4.825 ----- -2.316 0.794 -2.775 0.699 RESID 168 (R): 2.287 ----- 1.047 -1.603 -1.193 -0.863 RESID 169 (I): 2.816 ----- -0.532 3.102 -4.725 0.143 RESID 171 (K): -6.499 ----- -1.125 -1.534 0.466 -0.414 RESID 172 (K): 0.496 ----- -0.306 -1.180 -1.621 0.287 RESID 173 (R): 2.707 ----- -2.438 0.692 0.144 -0.683 DATA CS_STAT_INFO N RMS: 3.863 ppm Count: 164 Average Difference: 0.874 +/- 3.775 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: 1.516 ppm Count: 160 Average Difference: -0.024 +/- 1.520 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 164 Average Difference: 0.396 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.774 ppm Count: 156 Average Difference: 0.981 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 164 Average Difference: -0.108 +/- 0.623 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 117.693 2.244 RESID 2 (L): C 175.307 175.307 175.319 -0.012 RESID 2 (L): CA 54.292 54.292 53.951 0.341 RESID 2 (L): CB 42.684 42.684 43.878 -1.194 RESID 2 (L): H 9.251 9.251 8.037 1.214 RESID 3 (T): N 111.335 111.335 108.909 2.426 RESID 3 (T): C 175.854 175.854 175.479 0.375 RESID 3 (T): CA 60.540 60.540 60.048 0.492 RESID 3 (T): CB 70.782 70.782 70.767 0.015 RESID 3 (T): H 8.677 8.677 8.115 0.562 RESID 4 (L): N 120.988 120.988 122.630 -1.642 RESID 4 (L): C 178.391 178.391 178.291 0.100 RESID 4 (L): CA 58.064 58.064 58.068 -0.004 RESID 4 (L): CB 39.261 39.261 42.174 -2.913 RESID 4 (L): H 7.746 7.746 8.003 -0.257 RESID 5 (I): N 114.236 114.236 114.051 0.185 RESID 5 (I): C 178.339 178.339 177.721 0.618 RESID 5 (I): CA 63.582 63.582 64.400 -0.818 RESID 5 (I): CB 36.799 36.799 37.152 -0.353 RESID 5 (I): H 7.821 7.821 7.885 -0.064 RESID 6 (Q): N 120.399 120.399 120.186 0.213 RESID 6 (Q): C 178.783 178.783 178.681 0.102 RESID 6 (Q): CA 58.220 58.220 58.873 -0.653 RESID 6 (Q): CB 28.115 28.115 28.192 -0.077 RESID 6 (Q): H 7.810 7.810 7.805 0.005 RESID 7 (G): N 106.277 106.277 106.653 -0.376 RESID 7 (G): C 174.554 174.554 175.985 -1.431 RESID 7 (G): CA 46.934 46.934 47.316 -0.383 RESID 7 (G): H 8.733 8.733 8.074 0.659 RESID 8 (K): N 119.991 119.991 120.869 -0.878 RESID 8 (K): C 179.433 179.433 177.978 1.455 RESID 8 (K): CA 59.892 59.892 58.105 1.787 RESID 8 (K): CB 31.332 31.332 32.220 -0.888 RESID 8 (K): H 8.688 8.688 7.110 1.578 RESID 9 (K): N 119.175 119.175 120.776 -1.601 RESID 9 (K): CA 59.382 59.382 59.969 -0.587 RESID 9 (K): CB 31.435 31.435 32.527 -1.092 RESID 9 (K): H 8.015 8.015 7.926 0.089 RESID 10 (I): N 120.308 120.308 116.261 4.047 RESID 10 (I): C 177.766 177.766 177.751 0.015 RESID 10 (I): CA 64.676 64.676 64.925 -0.249 RESID 10 (I): CB 36.313 36.313 37.560 -1.247 RESID 10 (I): H 7.967 7.967 8.510 -0.543 RESID 11 (V): N 119.130 119.130 120.470 -1.340 RESID 11 (V): C 176.606 176.606 178.194 -1.588 RESID 11 (V): CA 67.640 67.640 67.076 0.564 RESID 11 (V): CB 30.209 30.209 31.213 -1.004 RESID 11 (V): H 8.128 8.128 7.649 0.479 RESID 12 (N): N 115.822 115.822 116.768 -0.946 RESID 12 (N): C 177.375 177.375 176.404 0.971 RESID 12 (N): CA 55.970 55.970 56.160 -0.190 RESID 12 (N): CB 37.563 37.563 38.706 -1.143 RESID 12 (N): H 8.203 8.203 7.797 0.406 RESID 13 (H): N 117.659 117.659 114.375 3.284 RESID 13 (H): C 177.287 177.287 176.202 1.085 RESID 13 (H): CA 58.687 58.687 57.092 1.595 RESID 13 (H): CB 30.021 30.021 30.679 -0.658 RESID 13 (H): H 7.861 7.861 7.834 0.027 RESID 14 (L): N 115.595 115.595 119.872 -4.277 RESID 14 (L): C 179.092 179.092 177.801 1.291 RESID 14 (L): CA 56.641 56.641 56.550 0.090 RESID 14 (L): CB 41.020 41.020 42.288 -1.268 RESID 14 (L): H 8.376 8.376 8.299 0.077 RESID 15 (R): N 115.006 115.006 118.147 -3.141 RESID 15 (R): C 176.265 176.265 176.628 -0.363 RESID 15 (R): CA 59.884 59.884 57.049 2.835 RESID 15 (R): CB 29.072 29.072 29.979 -0.907 RESID 15 (R): H 8.074 8.074 7.881 0.193 RESID 16 (S): N 107.778 107.778 111.658 -3.880 RESID 16 (S): C 176.009 176.009 175.335 0.674 RESID 16 (S): CA 57.244 57.244 59.923 -2.679 RESID 16 (S): CB 63.525 63.525 63.943 -0.418 RESID 16 (S): H 7.136 7.136 8.056 -0.920 RESID 17 (R): N 121.532 121.532 122.276 -0.744 RESID 17 (R): C 174.482 174.482 175.150 -0.668 RESID 17 (R): CA 56.322 56.322 55.020 1.302 RESID 17 (R): CB 31.830 31.830 30.325 1.506 RESID 17 (R): H 7.913 7.913 7.980 -0.067 RESID 18 (L): N 121.305 121.305 118.720 2.585 RESID 18 (L): C 176.283 176.283 175.587 0.696 RESID 18 (L): CA 54.698 54.698 55.169 -0.471 RESID 18 (L): CB 43.055 43.055 42.923 0.132 RESID 18 (L): H 8.812 8.812 7.531 1.281 RESID 19 (A): N 125.293 125.293 122.069 3.224 RESID 19 (A): C 173.780 173.780 175.100 -1.320 RESID 19 (A): CA 50.802 50.802 51.920 -1.118 RESID 19 (A): CB 22.853 22.853 21.735 1.118 RESID 19 (A): H 8.790 8.790 7.821 0.969 RESID 20 (F): N 113.117 113.117 114.091 -0.974 RESID 20 (F): C 172.708 172.708 173.313 -0.605 RESID 20 (F): CA 55.598 55.598 56.199 -0.601 RESID 20 (F): CB 41.725 41.725 42.488 -0.763 RESID 20 (F): H 8.925 8.925 8.625 0.300 RESID 21 (E): N 121.532 121.532 121.929 -0.397 RESID 21 (E): C 174.830 174.830 174.900 -0.070 RESID 21 (E): CA 54.963 54.963 55.199 -0.236 RESID 21 (E): CB 30.343 30.343 31.734 -1.391 RESID 21 (E): H 7.972 7.972 9.028 -1.056 RESID 22 (Y): N 125.339 125.339 126.386 -1.047 RESID 22 (Y): C 174.864 174.864 175.577 -0.713 RESID 22 (Y): CA 55.288 55.288 56.270 -0.982 RESID 22 (Y): CB 39.859 39.859 41.104 -1.245 RESID 22 (Y): H 9.016 9.016 8.315 0.701 RESID 23 (N): N 127.024 127.024 127.258 -0.234 RESID 23 (N): C 175.410 175.410 175.002 0.408 RESID 23 (N): CA 53.054 53.054 53.960 -0.906 RESID 23 (N): CB 36.261 36.261 37.469 -1.208 RESID 23 (N): H 9.181 9.181 9.468 -0.287 RESID 24 (G): N 102.755 102.755 102.835 -0.080 RESID 24 (G): C 173.626 173.626 174.625 -0.999 RESID 24 (G): CA 44.935 44.935 44.911 0.024 RESID 24 (G): H 8.666 8.666 8.433 0.233 RESID 25 (Q): N 118.722 118.722 120.337 -1.615 RESID 25 (Q): C 173.657 173.657 174.947 -1.290 RESID 25 (Q): CA 53.233 53.233 55.039 -1.806 RESID 25 (Q): CB 30.805 30.805 30.414 0.391 RESID 25 (Q): H 7.708 7.708 7.992 -0.284 RESID 26 (L): N 123.526 123.526 120.960 2.566 RESID 26 (L): C 175.842 175.842 176.382 -0.540 RESID 26 (L): CA 53.986 53.986 53.876 0.110 RESID 26 (L): CB 40.807 40.807 43.431 -2.624 RESID 26 (L): H 8.543 8.543 8.326 0.217 RESID 27 (I): N 129.462 129.462 124.088 5.374 RESID 27 (I): C 175.085 175.085 173.947 1.138 RESID 27 (I): CA 58.973 58.973 60.135 -1.162 RESID 27 (I): CB 35.552 35.552 39.868 -4.316 RESID 27 (I): H 8.989 8.989 8.695 0.294 RESID 28 (K): N 125.157 125.157 126.161 -1.004 RESID 28 (K): C 176.725 176.725 175.709 1.016 RESID 28 (K): CA 56.810 56.810 55.692 1.118 RESID 28 (K): CB 31.817 31.817 33.342 -1.525 RESID 28 (K): H 8.311 8.311 8.149 0.162 RESID 29 (I): N 125.565 125.565 116.581 8.984 RESID 29 (I): C 175.685 175.685 174.580 1.105 RESID 29 (I): CA 60.405 60.405 59.451 0.954 RESID 29 (I): CB 37.031 37.031 39.815 -2.784 RESID 29 (I): H 8.209 8.209 7.861 0.348 RESID 30 (L): N 127.831 127.831 121.424 6.407 RESID 30 (L): C 178.794 178.794 178.300 0.494 RESID 30 (L): CA 54.443 54.443 53.088 1.355 RESID 30 (L): CB 40.836 40.836 45.546 -4.710 RESID 30 (L): H 9.027 9.027 8.581 0.446 RESID 31 (S): N 116.864 116.864 119.976 -3.112 RESID 31 (S): C 177.464 177.464 176.413 1.051 RESID 31 (S): CA 61.180 61.180 61.719 -0.539 RESID 31 (S): CB 62.105 62.105 63.048 -0.943 RESID 31 (S): H 8.887 8.887 8.769 0.118 RESID 32 (K): N 114.825 114.825 122.111 -7.286 RESID 32 (K): C 176.243 176.243 177.366 -1.123 RESID 32 (K): CA 57.292 57.292 58.313 -1.022 RESID 32 (K): CB 30.266 30.266 32.331 -2.065 RESID 32 (K): H 8.290 8.290 8.280 0.010 RESID 33 (N): N 117.564 117.564 116.748 0.816 RESID 33 (N): C 172.253 172.253 173.614 -1.361 RESID 33 (N): CA 52.091 52.091 52.990 -0.899 RESID 33 (N): CB 38.339 38.339 38.988 -0.649 RESID 33 (N): H 8.051 8.051 7.928 0.123 RESID 34 (I): N 118.949 118.949 118.862 0.087 RESID 34 (I): C 175.343 175.343 174.940 0.403 RESID 34 (I): CA 60.553 60.553 59.087 1.466 RESID 34 (I): CB 38.867 38.867 40.191 -1.324 RESID 34 (I): H 7.670 7.670 7.670 0.000 RESID 35 (V): N 128.355 128.355 124.954 3.401 RESID 35 (V): C 175.543 175.543 174.688 0.855 RESID 35 (V): CA 60.014 60.014 60.174 -0.160 RESID 35 (V): CB 34.231 34.231 35.124 -0.893 RESID 35 (V): H 9.698 9.698 9.270 0.428 RESID 36 (A): N 129.553 129.553 131.281 -1.728 RESID 36 (A): C 177.015 177.015 176.991 0.024 RESID 36 (A): CA 52.396 52.396 51.190 1.206 RESID 36 (A): CB 17.622 17.622 18.254 -0.632 RESID 36 (A): H 8.917 8.917 8.594 0.323 RESID 37 (V): N 115.006 115.006 118.291 -3.285 RESID 37 (V): C 174.649 174.649 176.023 -1.374 RESID 37 (V): CA 59.321 59.321 59.546 -0.225 RESID 37 (V): CB 32.386 32.386 33.122 -0.736 RESID 37 (V): H 8.214 8.214 7.738 0.476 RESID 38 (G): N 109.387 109.387 108.339 1.048 RESID 38 (G): C 174.152 174.152 175.888 -1.736 RESID 38 (G): CA 45.497 45.497 45.627 -0.130 RESID 38 (G): H 8.677 8.677 8.106 0.571 RESID 39 (S): N 116.776 116.776 119.199 -2.423 RESID 39 (S): C 175.129 175.129 176.407 -1.278 RESID 39 (S): CA 60.036 60.036 61.620 -1.584 RESID 39 (S): CB 61.522 61.522 62.984 -1.462 RESID 39 (S): H 9.705 9.705 8.594 1.111 RESID 40 (L): N 113.696 113.696 120.483 -6.787 RESID 40 (L): C 180.558 180.558 178.285 2.273 RESID 40 (L): CA 58.373 58.373 56.792 1.581 RESID 40 (L): CB 41.877 41.877 40.846 1.031 RESID 40 (L): H 7.311 7.311 7.861 -0.550 RESID 41 (R): N 121.162 121.162 115.503 5.659 RESID 41 (R): C 176.964 176.964 176.639 0.325 RESID 41 (R): CA 58.451 58.451 55.178 3.273 RESID 41 (R): CB 28.205 28.205 30.656 -2.451 RESID 41 (R): H 6.999 6.999 7.544 -0.545 RESID 42 (R): N 111.109 111.109 118.777 -7.668 RESID 42 (R): C 172.564 172.564 175.303 -2.739 RESID 42 (R): CA 56.380 56.380 55.635 0.745 RESID 42 (R): CB 28.349 28.349 30.611 -2.262 RESID 42 (R): H 7.041 7.041 7.284 -0.243 RESID 43 (E): N 111.924 111.924 114.941 -3.017 RESID 43 (E): C 176.202 176.202 175.234 0.968 RESID 43 (E): CA 56.454 56.454 57.224 -0.770 RESID 43 (E): CB 25.301 25.301 27.007 -1.706 RESID 43 (E): H 7.757 7.757 8.088 -0.331 RESID 44 (E): N 117.861 117.861 119.066 -1.205 RESID 44 (E): C 175.197 175.197 176.664 -1.467 RESID 44 (E): CA 56.128 56.128 55.920 0.207 RESID 44 (E): CB 28.559 28.559 31.020 -2.461 RESID 44 (E): H 7.461 7.461 7.921 -0.460 RESID 45 (K): N 115.051 115.051 116.784 -1.733 RESID 45 (K): C 177.733 177.733 176.221 1.512 RESID 45 (K): CA 59.055 59.055 56.623 2.432 RESID 45 (K): CB 32.027 32.027 34.183 -2.156 RESID 45 (K): H 8.123 8.123 8.384 -0.261 RESID 46 (M): N 114.009 114.009 121.170 -7.161 RESID 46 (M): C 174.067 174.067 174.194 -0.127 RESID 46 (M): CA 52.477 52.477 55.009 -2.532 RESID 46 (M): CB 33.974 33.974 34.914 -0.940 RESID 46 (M): H 7.767 7.767 8.058 -0.291 RESID 47 (L): N 120.263 120.263 121.507 -1.244 RESID 47 (L): C 177.669 177.669 175.434 2.235 RESID 47 (L): CA 52.201 52.201 53.146 -0.945 RESID 47 (L): CB 42.908 42.908 43.336 -0.428 RESID 47 (L): H 9.481 9.481 8.345 1.136 RESID 48 (N): N 118.632 118.632 116.483 2.149 RESID 48 (N): C 174.715 174.715 174.030 0.685 RESID 48 (N): CA 55.501 55.501 54.218 1.283 RESID 48 (N): CB 38.828 38.828 40.865 -2.037 RESID 48 (N): H 9.388 9.388 8.735 0.653 RESID 49 (D): N 115.867 115.867 115.363 0.504 RESID 49 (D): C 174.111 174.111 173.932 0.179 RESID 49 (D): CA 51.201 51.201 52.527 -1.326 RESID 49 (D): CB 40.077 40.077 43.351 -3.274 RESID 49 (D): H 7.670 7.670 7.593 0.077 RESID 50 (V): N 119.185 119.185 118.681 0.504 RESID 50 (V): C 172.333 172.333 174.628 -2.295 RESID 50 (V): CA 61.915 61.915 60.796 1.119 RESID 50 (V): CB 32.965 32.965 32.880 0.085 RESID 50 (V): H 8.339 8.339 7.658 0.681 RESID 51 (D): N 124.704 124.704 126.663 -1.959 RESID 51 (D): C 173.725 173.725 175.139 -1.414 RESID 51 (D): CA 53.028 53.028 53.451 -0.423 RESID 51 (D): CB 43.829 43.829 43.952 -0.123 RESID 51 (D): H 8.984 8.984 8.415 0.569 RESID 52 (L): N 120.943 120.943 121.448 -0.505 RESID 52 (L): C 173.045 173.045 174.238 -1.193 RESID 52 (L): CA 52.871 52.871 53.972 -1.101 RESID 52 (L): CB 44.253 44.253 46.481 -2.228 RESID 52 (L): H 9.081 9.081 8.022 1.059 RESID 53 (L): N 123.027 123.027 123.907 -0.880 RESID 53 (L): C 173.750 173.750 174.903 -1.153 RESID 53 (L): CA 52.333 52.333 53.354 -1.021 RESID 53 (L): CB 45.008 45.008 45.605 -0.597 RESID 53 (L): H 9.146 9.146 9.139 0.007 RESID 54 (I): N 126.562 126.562 126.335 0.227 RESID 54 (I): C 175.132 175.132 175.371 -0.239 RESID 54 (I): CA 58.598 58.598 59.826 -1.228 RESID 54 (I): CB 38.561 38.561 39.494 -0.933 RESID 54 (I): H 9.440 9.440 9.039 0.401 RESID 55 (I): N 126.879 126.879 127.001 -0.122 RESID 55 (I): C 175.655 175.655 175.840 -0.185 RESID 55 (I): CA 57.561 57.561 59.319 -1.758 RESID 55 (I): CB 34.306 34.306 39.625 -5.319 RESID 55 (I): H 9.381 9.381 7.919 1.462 RESID 56 (V): N 128.936 128.936 122.852 6.084 RESID 56 (V): C 176.389 176.389 174.698 1.691 RESID 56 (V): CA 58.630 58.630 58.916 -0.286 RESID 56 (V): CB 32.784 32.784 34.341 -1.557 RESID 56 (V): H 9.227 9.227 8.699 0.528 RESID 58 (E): N 112.423 112.423 117.699 -5.276 RESID 58 (E): C 175.946 175.946 176.231 -0.285 RESID 58 (E): CA 54.300 54.300 54.914 -0.614 RESID 58 (E): CB 32.097 32.097 31.838 0.259 RESID 58 (E): H 6.685 6.685 7.986 -1.301 RESID 59 (K): N 125.293 125.293 120.537 4.756 RESID 59 (K): C 179.248 179.248 175.911 3.337 RESID 59 (K): CA 59.774 59.774 57.122 2.652 RESID 59 (K): CB 31.077 31.077 32.490 -1.413 RESID 59 (K): H 9.108 9.108 8.483 0.625 RESID 60 (K): N 117.408 117.408 117.572 -0.164 RESID 60 (K): C 177.198 177.198 177.202 -0.004 RESID 60 (K): CA 58.213 58.213 56.922 1.291 RESID 60 (K): CB 30.583 30.583 32.553 -1.970 RESID 60 (K): H 9.102 9.102 7.345 1.757 RESID 61 (L): N 114.779 114.779 120.524 -5.745 RESID 61 (L): C 178.790 178.790 178.569 0.221 RESID 61 (L): CA 55.024 55.024 57.748 -2.724 RESID 61 (L): CB 40.864 40.864 41.219 -0.355 RESID 61 (L): H 7.455 7.455 8.027 -0.572 RESID 62 (L): N 119.629 119.629 118.239 1.390 RESID 62 (L): C 177.762 177.762 177.805 -0.043 RESID 62 (L): CA 58.198 58.198 57.758 0.440 RESID 62 (L): CB 40.731 40.731 41.932 -1.201 RESID 62 (L): H 7.714 7.714 7.409 0.305 RESID 63 (K): N 112.921 112.921 116.126 -3.205 RESID 63 (K): C 175.386 175.386 177.603 -2.217 RESID 63 (K): CA 57.356 57.356 56.937 0.419 RESID 63 (K): CB 30.963 30.963 32.648 -1.685 RESID 63 (K): H 7.751 7.751 8.383 -0.632 RESID 64 (H): N 112.468 112.468 117.480 -5.012 RESID 64 (H): C 176.081 176.081 176.455 -0.374 RESID 64 (H): CA 55.769 55.769 56.996 -1.227 RESID 64 (H): CB 32.370 32.370 31.179 1.191 RESID 64 (H): H 7.697 7.697 7.688 0.009 RESID 65 (V): N 117.499 117.499 115.248 2.251 RESID 65 (V): C 174.301 174.301 176.415 -2.114 RESID 65 (V): CA 66.330 66.330 63.185 3.145 RESID 65 (V): CB 29.360 29.360 31.053 -1.693 RESID 65 (V): H 6.917 6.917 7.225 -0.308 RESID 66 (L): N 113.873 113.873 119.393 -5.520 RESID 66 (L): CA 57.850 57.850 58.714 -0.864 RESID 66 (L): CB 36.058 36.058 39.273 -3.215 RESID 66 (L): H 9.102 9.102 8.048 1.054 RESID 68 (N): N 110.792 110.792 117.160 -6.368 RESID 68 (N): C 174.877 174.877 173.608 1.269 RESID 68 (N): CA 50.815 50.815 52.383 -1.568 RESID 68 (N): CB 40.311 40.311 39.533 0.778 RESID 68 (N): H 7.234 7.234 8.565 -1.331 RESID 69 (I): N 122.348 122.348 122.823 -0.475 RESID 69 (I): CA 59.912 59.912 60.801 -0.889 RESID 69 (I): CB 38.038 38.038 39.121 -1.083 RESID 69 (I): H 7.428 7.428 7.926 -0.498 RESID 70 (R): N 125.701 125.701 126.865 -1.164 RESID 70 (R): C 174.596 174.596 173.428 1.168 RESID 70 (R): CA 53.161 53.161 54.338 -1.177 RESID 70 (R): CB 32.453 32.453 32.287 0.166 RESID 70 (R): H 9.083 9.083 8.913 0.170 RESID 71 (I): N 118.496 118.496 120.056 -1.560 RESID 71 (I): C 175.625 175.625 175.054 0.571 RESID 71 (I): CA 59.776 59.776 59.584 0.192 RESID 71 (I): CB 37.967 37.967 40.077 -2.110 RESID 71 (I): H 7.864 7.864 7.790 0.074 RESID 72 (K): N 127.423 127.423 127.086 0.337 RESID 72 (K): C 177.659 177.659 176.688 0.971 RESID 72 (K): CA 57.428 57.428 55.782 1.646 RESID 72 (K): CB 31.374 31.374 33.563 -2.189 RESID 72 (K): H 8.720 8.720 8.110 0.610 RESID 73 (G): N 112.604 112.604 111.094 1.510 RESID 73 (G): C 173.729 173.729 174.217 -0.488 RESID 73 (G): CA 45.831 45.831 45.989 -0.158 RESID 73 (G): H 8.930 8.930 8.714 0.216 RESID 74 (L): N 119.538 119.538 119.133 0.405 RESID 74 (L): C 175.802 175.802 175.629 0.173 RESID 74 (L): CA 53.661 53.661 53.482 0.179 RESID 74 (L): CB 44.053 44.053 44.868 -0.815 RESID 74 (L): H 7.547 7.547 7.935 -0.388 RESID 75 (S): N 118.994 118.994 116.876 2.118 RESID 75 (S): C 173.111 173.111 172.906 0.205 RESID 75 (S): CA 57.696 57.696 57.774 -0.078 RESID 75 (S): CB 63.073 63.073 64.052 -0.979 RESID 75 (S): H 9.076 9.076 8.834 0.242 RESID 76 (F): N 117.802 117.802 120.995 -3.193 RESID 76 (F): C 173.564 173.564 174.689 -1.125 RESID 76 (F): CA 55.409 55.409 56.513 -1.104 RESID 76 (F): CB 41.843 41.843 42.284 -0.441 RESID 76 (F): H 8.119 8.119 7.977 0.142 RESID 77 (S): N 113.918 113.918 117.210 -3.292 RESID 77 (S): C 173.194 173.194 174.326 -1.132 RESID 77 (S): CA 55.999 55.999 57.670 -1.671 RESID 77 (S): CB 65.218 65.218 63.923 1.294 RESID 77 (S): H 8.989 8.989 8.580 0.409 RESID 78 (V): N 123.662 123.662 125.036 -1.374 RESID 78 (V): C 176.057 176.057 176.132 -0.075 RESID 78 (V): CA 62.091 62.091 64.296 -2.205 RESID 78 (V): CB 32.294 32.294 31.672 0.621 RESID 78 (V): H 8.995 8.995 8.740 0.255 RESID 79 (K): N 129.417 129.417 128.812 0.605 RESID 79 (K): C 176.436 176.436 174.917 1.519 RESID 79 (K): CA 57.652 57.652 54.765 2.887 RESID 79 (K): CB 32.473 32.473 36.136 -3.663 RESID 79 (K): H 9.425 9.425 8.836 0.589 RESID 80 (V): N 108.616 108.616 120.000 -11.384 RESID 80 (V): CA 59.097 59.097 60.719 -1.622 RESID 80 (V): CB 34.082 34.082 34.083 -0.001 RESID 80 (V): H 7.380 7.380 8.409 -1.029 RESID 81 (C): N 123.254 123.254 127.833 -4.579 RESID 81 (C): C 172.053 172.053 174.316 -2.263 RESID 81 (C): CA 59.739 59.739 57.940 1.799 RESID 81 (C): CB 27.332 27.332 29.055 -1.723 RESID 81 (C): H 9.759 9.759 8.394 1.365 RESID 82 (G): N 118.450 118.450 115.179 3.271 RESID 82 (G): C 171.814 171.814 174.574 -2.760 RESID 82 (G): CA 44.353 44.353 46.815 -2.462 RESID 82 (G): H 8.537 8.537 8.675 -0.138 RESID 83 (E): N 113.964 113.964 121.394 -7.430 RESID 83 (E): C 179.320 179.320 177.516 1.804 RESID 83 (E): CA 57.675 57.675 56.969 0.706 RESID 83 (E): CB 29.907 29.907 30.379 -0.472 RESID 83 (E): H 8.473 8.473 8.741 -0.268 RESID 84 (R): N 117.544 117.544 117.838 -0.294 RESID 84 (R): C 177.252 177.252 176.336 0.916 RESID 84 (R): CA 54.504 54.504 55.554 -1.050 RESID 84 (R): CB 31.546 31.546 31.350 0.196 RESID 84 (R): H 9.760 9.760 8.207 1.553 RESID 85 (K): N 124.160 124.160 119.721 4.439 RESID 85 (K): C 173.379 173.379 175.782 -2.403 RESID 85 (K): CA 55.232 55.232 56.440 -1.208 RESID 85 (K): CB 34.212 34.212 34.226 -0.014 RESID 85 (K): H 8.494 8.494 7.851 0.643 RESID 86 (C): N 126.472 126.472 118.064 8.408 RESID 86 (C): C 171.935 171.935 172.861 -0.926 RESID 86 (C): CA 55.878 55.878 57.908 -2.030 RESID 86 (C): CB 30.304 30.304 30.099 0.205 RESID 86 (C): H 9.221 9.221 8.502 0.719 RESID 87 (V): N 126.426 126.426 124.035 2.391 RESID 87 (V): C 173.760 173.760 173.302 0.458 RESID 87 (V): CA 61.333 61.333 59.400 1.933 RESID 87 (V): CB 33.338 33.338 35.857 -2.519 RESID 87 (V): H 8.623 8.623 8.058 0.565 RESID 88 (L): N 125.701 125.701 127.872 -2.171 RESID 88 (L): C 175.424 175.424 174.981 0.443 RESID 88 (L): CA 52.085 52.085 53.608 -1.523 RESID 88 (L): CB 44.544 44.544 46.497 -1.953 RESID 88 (L): H 9.592 9.592 8.998 0.594 RESID 89 (F): N 118.314 118.314 123.342 -5.028 RESID 89 (F): C 177.068 177.068 176.247 0.821 RESID 89 (F): CA 55.875 55.875 56.991 -1.116 RESID 89 (F): CB 38.837 38.837 38.450 0.387 RESID 89 (F): H 8.979 8.979 8.403 0.576 RESID 90 (I): N 119.039 119.039 119.288 -0.249 RESID 90 (I): C 173.692 173.692 175.732 -2.040 RESID 90 (I): CA 58.672 58.672 59.694 -1.022 RESID 90 (I): CB 40.183 40.183 40.162 0.021 RESID 90 (I): H 9.447 9.447 8.203 1.244 RESID 91 (E): N 122.801 122.801 120.919 1.882 RESID 91 (E): C 175.565 175.565 175.147 0.418 RESID 91 (E): CA 54.465 54.465 55.132 -0.666 RESID 91 (E): CB 29.662 29.662 33.150 -3.488 RESID 91 (E): H 8.360 8.360 8.511 -0.151 RESID 92 (W): N 126.018 126.018 123.134 2.884 RESID 92 (W): C 175.070 175.070 174.773 0.297 RESID 92 (W): CA 56.190 56.190 57.187 -0.997 RESID 92 (W): CB 30.582 30.582 32.303 -1.721 RESID 92 (W): H 9.425 9.425 8.820 0.605 RESID 93 (E): N 126.381 126.381 125.301 1.080 RESID 93 (E): C 175.637 175.637 175.822 -0.185 RESID 93 (E): CA 56.769 56.769 57.201 -0.432 RESID 93 (E): CB 25.944 25.944 27.386 -1.442 RESID 93 (E): H 8.914 8.914 8.981 -0.067 RESID 94 (K): N 107.891 107.891 112.473 -4.582 RESID 94 (K): C 175.359 175.359 175.659 -0.300 RESID 94 (K): CA 57.429 57.429 57.314 0.115 RESID 94 (K): CB 28.642 28.642 30.471 -1.829 RESID 94 (K): H 8.634 8.634 8.378 0.256 RESID 95 (K): N 120.490 120.490 118.812 1.678 RESID 95 (K): C 174.369 174.369 174.642 -0.273 RESID 95 (K): CA 54.353 54.353 55.006 -0.653 RESID 95 (K): CB 34.463 34.463 35.059 -0.596 RESID 95 (K): H 7.924 7.924 7.485 0.439 RESID 96 (T): N 115.278 115.278 113.768 1.510 RESID 96 (T): C 174.317 174.317 173.676 0.641 RESID 96 (T): CA 61.203 61.203 60.698 0.505 RESID 96 (T): CB 69.348 69.348 70.620 -1.272 RESID 96 (T): H 7.967 7.967 8.312 -0.345 RESID 97 (Y): N 123.254 123.254 124.427 -1.173 RESID 97 (Y): C 173.320 173.320 173.609 -0.289 RESID 97 (Y): CA 55.884 55.884 54.311 1.573 RESID 97 (Y): CB 41.136 41.136 39.716 1.420 RESID 97 (Y): H 9.232 9.232 9.094 0.138 RESID 98 (Q): N 122.574 122.574 118.073 4.501 RESID 98 (Q): C 172.781 172.781 174.291 -1.510 RESID 98 (Q): CA 55.171 55.171 54.441 0.730 RESID 98 (Q): CB 28.399 28.399 31.402 -3.003 RESID 98 (Q): H 9.000 9.000 8.686 0.314 RESID 99 (L): N 130.218 130.218 124.315 5.903 RESID 99 (L): C 172.806 172.806 174.292 -1.486 RESID 99 (L): CA 52.050 52.050 53.295 -1.245 RESID 99 (L): CB 44.752 44.752 45.048 -0.296 RESID 99 (L): H 9.246 9.246 8.890 0.356 RESID 100 (D): N 124.931 124.931 127.532 -2.601 RESID 100 (D): C 172.626 172.626 174.443 -1.817 RESID 100 (D): CA 50.430 50.430 53.196 -2.765 RESID 100 (D): CB 37.328 37.328 42.839 -5.511 RESID 100 (D): H 9.253 9.253 8.351 0.902 RESID 101 (L): N 119.402 119.402 119.824 -0.422 RESID 101 (L): C 173.869 173.869 174.671 -0.802 RESID 101 (L): CA 51.655 51.655 52.788 -1.133 RESID 101 (L): CB 44.166 44.166 43.275 0.891 RESID 101 (L): H 8.726 8.726 7.800 0.926 RESID 102 (F): N 117.952 117.952 117.943 0.009 RESID 102 (F): C 175.853 175.853 175.326 0.527 RESID 102 (F): CA 53.282 53.282 55.743 -2.461 RESID 102 (F): CB 41.824 41.824 40.173 1.651 RESID 102 (F): H 8.236 8.236 8.532 -0.296 RESID 103 (T): N 106.853 106.853 118.217 -11.364 RESID 103 (T): C 175.154 175.154 174.286 0.868 RESID 103 (T): CA 57.685 57.685 61.015 -3.330 RESID 103 (T): CB 71.037 71.037 69.033 2.004 RESID 103 (T): H 7.917 7.917 8.583 -0.666 RESID 104 (A): N 122.348 122.348 129.081 -6.733 RESID 104 (A): C 175.947 175.947 174.810 1.137 RESID 104 (A): CA 49.807 49.807 50.278 -0.471 RESID 104 (A): CB 22.428 22.428 22.460 -0.032 RESID 104 (A): H 8.930 8.930 9.123 -0.193 RESID 105 (L): N 119.855 119.855 119.417 0.438 RESID 105 (L): C 179.628 179.628 178.834 0.794 RESID 105 (L): CA 53.123 53.123 54.050 -0.927 RESID 105 (L): CB 41.334 41.334 42.967 -1.633 RESID 105 (L): H 8.316 8.316 9.223 -0.907 RESID 106 (A): N 123.662 123.662 125.308 -1.646 RESID 106 (A): C 181.056 181.056 178.108 2.948 RESID 106 (A): CA 56.349 56.349 55.280 1.069 RESID 106 (A): CB 17.315 17.315 18.626 -1.311 RESID 106 (A): H 8.306 8.306 8.221 0.085 RESID 107 (E): N 114.825 114.825 114.809 0.016 RESID 107 (E): C 177.854 177.854 176.855 0.999 RESID 107 (E): CA 58.386 58.386 57.975 0.411 RESID 107 (E): CB 27.844 27.844 28.920 -1.076 RESID 107 (E): H 9.754 9.754 8.678 1.076 RESID 108 (E): N 115.097 115.097 118.062 -2.965 RESID 108 (E): C 178.001 178.001 177.292 0.709 RESID 108 (E): CA 54.926 54.926 56.472 -1.546 RESID 108 (E): CB 30.001 30.001 29.657 0.344 RESID 108 (E): H 7.859 7.859 7.730 0.129 RESID 109 (K): N 118.360 118.360 122.028 -3.668 RESID 109 (K): C 172.691 172.691 176.403 -3.712 RESID 109 (K): CA 62.902 62.902 62.035 0.867 RESID 109 (K): CB 30.541 30.541 30.696 -0.155 RESID 109 (K): H 7.660 7.660 7.306 0.354 RESID 111 (Y): N 114.054 114.054 118.223 -4.169 RESID 111 (Y): C 179.764 179.764 177.950 1.814 RESID 111 (Y): CA 58.998 58.998 60.840 -1.842 RESID 111 (Y): CB 35.956 35.956 37.334 -1.378 RESID 111 (Y): H 6.583 6.583 8.389 -1.806 RESID 112 (A): N 124.749 124.749 122.387 2.362 RESID 112 (A): C 179.430 179.430 179.500 -0.070 RESID 112 (A): CA 54.969 54.969 55.169 -0.200 RESID 112 (A): CB 18.812 18.812 18.682 0.130 RESID 112 (A): H 8.753 8.753 8.553 0.200 RESID 113 (I): N 119.130 119.130 119.787 -0.657 RESID 113 (I): C 178.646 178.646 178.067 0.579 RESID 113 (I): CA 66.401 66.401 63.717 2.684 RESID 113 (I): CB 37.237 37.237 36.574 0.663 RESID 113 (I): H 8.946 8.946 8.336 0.610 RESID 114 (F): N 121.758 121.758 120.538 1.220 RESID 114 (F): C 177.954 177.954 178.118 -0.164 RESID 114 (F): CA 59.777 59.777 61.732 -1.955 RESID 114 (F): CB 39.064 39.064 38.662 0.402 RESID 114 (F): H 7.940 7.940 8.208 -0.268 RESID 115 (H): N 116.547 116.547 119.201 -2.654 RESID 115 (H): C 176.161 176.161 177.265 -1.104 RESID 115 (H): CA 59.119 59.119 59.761 -0.642 RESID 115 (H): CB 31.067 31.067 29.595 1.472 RESID 115 (H): H 7.767 7.767 8.052 -0.285 RESID 116 (F): N 109.387 109.387 115.363 -5.976 RESID 116 (F): C 177.282 177.282 176.751 0.531 RESID 116 (F): CA 61.434 61.434 60.231 1.203 RESID 116 (F): CB 37.255 37.255 39.605 -2.350 RESID 116 (F): H 8.989 8.989 8.287 0.702 RESID 117 (T): N 116.864 116.864 108.786 8.078 RESID 117 (T): C 172.889 172.889 174.465 -1.576 RESID 117 (T): CA 66.997 66.997 62.613 4.384 RESID 117 (T): CB 67.948 67.948 69.398 -1.450 RESID 117 (T): H 7.988 7.988 7.993 -0.005 RESID 118 (G): N 103.320 103.320 108.709 -5.389 RESID 118 (G): C 176.912 176.912 171.470 5.442 RESID 118 (G): CA 44.182 44.182 42.825 1.357 RESID 118 (G): H 6.550 6.550 7.000 -0.450 RESID 120 (V): N 120.671 120.671 126.871 -6.200 RESID 120 (V): C 176.283 176.283 177.347 -1.064 RESID 120 (V): CA 66.940 66.940 65.603 1.337 RESID 120 (V): CB 29.852 29.852 31.859 -2.007 RESID 120 (V): H 8.408 8.408 8.462 -0.054 RESID 121 (S): N 111.789 111.789 114.118 -2.329 RESID 121 (S): C 175.658 175.658 176.739 -1.081 RESID 121 (S): CA 60.814 60.814 61.828 -1.014 RESID 121 (S): CB 60.253 60.253 62.269 -2.016 RESID 121 (S): H 8.290 8.290 8.379 -0.089 RESID 122 (Y): N 123.254 123.254 122.686 0.568 RESID 122 (Y): C 174.611 174.611 177.205 -2.594 RESID 122 (Y): CA 58.546 58.546 61.035 -2.489 RESID 122 (Y): CB 38.139 38.139 38.418 -0.279 RESID 122 (Y): H 6.303 6.303 7.540 -1.237 RESID 123 (L): N 114.825 114.825 119.945 -5.120 RESID 123 (L): C 178.891 178.891 179.174 -0.283 RESID 123 (L): CA 56.779 56.779 57.887 -1.108 RESID 123 (L): CB 40.638 40.638 40.726 -0.088 RESID 123 (L): H 6.965 6.965 7.373 -0.408 RESID 124 (I): N 114.915 114.915 118.323 -3.408 RESID 124 (I): C 177.187 177.187 177.819 -0.632 RESID 124 (I): CA 64.431 64.431 65.569 -1.138 RESID 124 (I): CB 36.555 36.555 37.385 -0.830 RESID 124 (I): H 7.531 7.531 8.227 -0.696 RESID 125 (R): N 115.278 115.278 120.152 -4.874 RESID 125 (R): C 178.473 178.473 178.694 -0.221 RESID 125 (R): CA 58.459 58.459 58.835 -0.376 RESID 125 (R): CB 27.079 27.079 29.403 -2.324 RESID 125 (R): H 6.809 6.809 7.422 -0.613 RESID 126 (I): N 124.160 124.160 118.915 5.245 RESID 126 (I): C 178.172 178.172 177.882 0.290 RESID 126 (I): CA 60.927 60.927 63.740 -2.813 RESID 126 (I): CB 34.466 34.466 37.162 -2.696 RESID 126 (I): H 7.408 7.408 7.778 -0.370 RESID 127 (R): N 117.136 117.136 120.473 -3.337 RESID 127 (R): C 179.227 179.227 178.615 0.612 RESID 127 (R): CA 60.216 60.216 59.039 1.177 RESID 127 (R): CB 27.789 27.789 29.900 -2.111 RESID 127 (R): H 8.230 8.230 7.924 0.306 RESID 128 (A): N 121.305 121.305 118.748 2.557 RESID 128 (A): C 179.933 179.933 178.586 1.347 RESID 128 (A): CA 54.706 54.706 54.384 0.322 RESID 128 (A): CB 18.338 18.338 18.509 -0.171 RESID 128 (A): H 8.666 8.666 8.570 0.096 RESID 129 (A): N 120.943 120.943 120.857 0.086 RESID 129 (A): C 181.336 181.336 179.102 2.234 RESID 129 (A): CA 54.708 54.708 53.790 0.918 RESID 129 (A): CB 16.860 16.860 18.844 -1.984 RESID 129 (A): H 7.837 7.837 7.358 0.479 RESID 130 (L): N 117.726 117.726 119.404 -1.678 RESID 130 (L): C 179.432 179.432 179.181 0.251 RESID 130 (L): CA 57.176 57.176 57.653 -0.477 RESID 130 (L): CB 40.566 40.566 41.832 -1.266 RESID 130 (L): H 8.114 8.114 7.835 0.279 RESID 131 (K): N 124.115 124.115 120.183 3.932 RESID 131 (K): C 181.452 181.452 179.168 2.284 RESID 131 (K): CA 58.886 58.886 58.851 0.035 RESID 131 (K): CB 32.198 32.198 31.865 0.333 RESID 131 (K): H 8.849 8.849 7.837 1.012 RESID 132 (K): N 119.447 119.447 118.036 1.411 RESID 132 (K): C 177.607 177.607 177.555 0.052 RESID 132 (K): CA 57.952 57.952 58.461 -0.509 RESID 132 (K): CB 31.425 31.425 31.722 -0.297 RESID 132 (K): H 7.778 7.778 7.992 -0.214 RESID 133 (K): N 116.638 116.638 115.016 1.622 RESID 133 (K): C 174.681 174.681 175.889 -1.208 RESID 133 (K): CA 55.078 55.078 55.154 -0.076 RESID 133 (K): CB 31.640 31.640 32.201 -0.561 RESID 133 (K): H 7.617 7.617 7.520 0.097 RESID 134 (N): N 110.792 110.792 115.733 -4.941 RESID 134 (N): C 174.034 174.034 172.858 1.176 RESID 134 (N): CA 54.615 54.615 54.000 0.615 RESID 134 (N): CB 36.052 36.052 37.201 -1.149 RESID 134 (N): H 8.123 8.123 8.469 -0.346 RESID 135 (Y): N 115.867 115.867 116.453 -0.586 RESID 135 (Y): C 175.122 175.122 175.061 0.061 RESID 135 (Y): CA 56.752 56.752 56.859 -0.107 RESID 135 (Y): CB 41.916 41.916 41.450 0.466 RESID 135 (Y): H 8.133 8.133 8.053 0.080 RESID 136 (K): N 119.870 119.870 124.702 -4.832 RESID 136 (K): C 174.324 174.324 175.584 -1.260 RESID 136 (K): CA 55.181 55.181 54.843 0.338 RESID 136 (K): CB 34.073 34.073 33.536 0.537 RESID 136 (K): H 9.234 9.234 8.417 0.817 RESID 137 (L): N 129.708 129.708 122.230 7.478 RESID 137 (L): C 173.798 173.798 175.223 -1.425 RESID 137 (L): CA 52.834 52.834 56.108 -3.274 RESID 137 (L): CB 44.983 44.983 41.438 3.545 RESID 137 (L): H 8.959 8.959 7.996 0.963 RESID 140 (Y): N 120.580 120.580 113.278 7.302 RESID 140 (Y): C 174.705 174.705 175.638 -0.933 RESID 140 (Y): CA 56.452 56.452 58.111 -1.659 RESID 140 (Y): CB 38.301 38.301 38.099 0.202 RESID 140 (Y): H 8.962 8.962 7.383 1.579 RESID 141 (G): N 104.986 104.986 105.796 -0.810 RESID 141 (G): C 181.854 181.854 172.432 9.422 RESID 141 (G): CA 44.122 44.122 44.360 -0.238 RESID 141 (G): H 7.555 7.555 7.462 0.093 RESID 142 (L): N 118.269 118.269 123.088 -4.819 RESID 142 (L): C 174.067 174.067 175.557 -1.490 RESID 142 (L): CA 52.502 52.502 53.278 -0.776 RESID 142 (L): CB 44.542 44.542 42.617 1.925 RESID 142 (L): H 7.794 7.794 8.323 -0.529 RESID 143 (F): N 122.076 122.076 125.650 -3.574 RESID 143 (F): C 175.199 175.199 175.308 -0.109 RESID 143 (F): CA 56.032 56.032 57.488 -1.456 RESID 143 (F): CB 42.070 42.070 39.142 2.928 RESID 143 (F): H 9.522 9.522 9.052 0.470 RESID 144 (K): N 121.305 121.305 125.731 -4.426 RESID 144 (K): C 176.917 176.917 177.027 -0.110 RESID 144 (K): CA 55.356 55.356 54.531 0.825 RESID 144 (K): CB 33.679 33.679 33.412 0.267 RESID 144 (K): H 9.076 9.076 9.199 -0.123 RESID 145 (N): N 126.834 126.834 126.158 0.676 RESID 145 (N): C 175.070 175.070 174.692 0.378 RESID 145 (N): CA 54.764 54.764 54.392 0.373 RESID 145 (N): CB 36.430 36.430 37.428 -0.998 RESID 145 (N): H 9.618 9.618 8.918 0.700 RESID 146 (Q): N 110.112 110.112 110.915 -0.803 RESID 146 (Q): C 175.198 175.198 175.043 0.155 RESID 146 (Q): CA 56.896 56.896 57.318 -0.422 RESID 146 (Q): CB 26.368 26.368 27.849 -1.481 RESID 146 (Q): H 9.140 9.140 8.763 0.377 RESID 147 (T): N 116.003 116.003 116.610 -0.607 RESID 147 (T): C 173.224 173.224 173.270 -0.046 RESID 147 (T): CA 61.450 61.450 61.280 0.170 RESID 147 (T): CB 70.285 70.285 70.175 0.110 RESID 147 (T): H 8.069 8.069 7.769 0.300 RESID 148 (L): N 129.281 129.281 130.473 -1.192 RESID 148 (L): C 176.703 176.703 175.495 1.208 RESID 148 (L): CA 55.466 55.466 55.350 0.116 RESID 148 (L): CB 41.725 41.725 42.449 -0.724 RESID 148 (L): H 8.831 8.831 8.862 -0.031 RESID 149 (V): N 130.189 130.189 127.888 2.301 RESID 149 (V): C 175.012 175.012 174.056 0.956 RESID 149 (V): CA 59.269 59.269 58.900 0.369 RESID 149 (V): CB 31.456 31.456 34.709 -3.253 RESID 149 (V): H 9.243 9.243 8.451 0.792 RESID 151 (L): N 123.481 123.481 115.574 7.907 RESID 151 (L): C 177.679 177.679 176.844 0.835 RESID 151 (L): CA 53.997 53.997 53.472 0.525 RESID 151 (L): CB 43.619 43.619 42.678 0.941 RESID 151 (L): H 8.080 8.080 8.113 -0.033 RESID 152 (K): N 126.381 126.381 122.503 3.878 RESID 152 (K): C 175.115 175.115 175.090 0.025 RESID 152 (K): CA 54.596 54.596 56.143 -1.547 RESID 152 (K): CB 29.065 29.065 31.385 -2.320 RESID 152 (K): H 9.112 9.112 8.761 0.351 RESID 153 (I): N 113.737 113.737 116.572 -2.835 RESID 153 (I): C 175.748 175.748 173.755 1.993 RESID 153 (I): CA 58.389 58.389 59.429 -1.040 RESID 153 (I): CB 41.803 41.803 40.509 1.294 RESID 153 (I): H 7.304 7.304 7.498 -0.194 RESID 154 (T): N 110.656 110.656 112.724 -2.068 RESID 154 (T): C 174.864 174.864 173.148 1.716 RESID 154 (T): CA 62.141 62.141 62.638 -0.497 RESID 154 (T): CB 70.413 70.413 70.122 0.291 RESID 154 (T): H 9.382 9.382 8.414 0.968 RESID 155 (T): N 110.746 110.746 116.610 -5.864 RESID 155 (T): C 174.718 174.718 174.889 -0.171 RESID 155 (T): CA 58.785 58.785 61.121 -2.336 RESID 155 (T): CB 72.277 72.277 71.025 1.252 RESID 155 (T): H 7.746 7.746 7.767 -0.021 RESID 156 (E): N 122.302 122.302 124.696 -2.394 RESID 156 (E): C 177.289 177.289 178.266 -0.977 RESID 156 (E): CA 58.824 58.824 60.896 -2.072 RESID 156 (E): CB 28.381 28.381 29.251 -0.870 RESID 156 (E): H 9.490 9.490 9.114 0.376 RESID 157 (K): N 118.905 118.905 116.654 2.251 RESID 157 (K): C 178.241 178.241 179.214 -0.973 RESID 157 (K): CA 59.765 59.765 58.559 1.206 RESID 157 (K): CB 31.278 31.278 31.801 -0.523 RESID 157 (K): H 8.329 8.329 8.490 -0.161 RESID 158 (E): N 116.230 116.230 120.669 -4.439 RESID 158 (E): C 178.988 178.988 178.566 0.422 RESID 158 (E): CA 58.256 58.256 58.011 0.245 RESID 158 (E): CB 29.058 29.058 29.139 -0.081 RESID 158 (E): H 7.611 7.611 7.427 0.184 RESID 159 (L): N 118.978 118.978 121.590 -2.612 RESID 159 (L): C 176.347 176.347 178.423 -2.076 RESID 159 (L): CA 53.239 53.239 58.282 -5.043 RESID 159 (L): CB 39.543 39.543 41.704 -2.161 RESID 159 (L): H 7.704 7.704 8.303 -0.599 RESID 160 (I): N 117.227 117.227 114.340 2.887 RESID 160 (I): C 177.219 177.219 177.366 -0.147 RESID 160 (I): CA 65.615 65.615 64.914 0.701 RESID 160 (I): CB 37.557 37.557 37.062 0.495 RESID 160 (I): H 7.886 7.886 7.503 0.383 RESID 161 (K): N 115.912 115.912 119.831 -3.919 RESID 161 (K): C 180.990 180.990 178.891 2.099 RESID 161 (K): CA 58.631 58.631 59.164 -0.533 RESID 161 (K): CB 30.748 30.748 32.237 -1.489 RESID 161 (K): H 7.536 7.536 7.342 0.194 RESID 162 (E): N 120.852 120.852 119.952 0.900 RESID 162 (E): C 178.793 178.793 177.957 0.836 RESID 162 (E): CA 57.982 57.982 58.499 -0.517 RESID 162 (E): CB 27.792 27.792 29.358 -1.566 RESID 162 (E): H 8.392 8.392 7.849 0.543 RESID 163 (L): N 115.912 115.912 115.860 0.052 RESID 163 (L): C 176.370 176.370 177.038 -0.668 RESID 163 (L): CA 55.094 55.094 55.730 -0.635 RESID 163 (L): CB 41.174 41.174 42.617 -1.443 RESID 163 (L): H 8.031 8.031 7.911 0.120 RESID 164 (G): N 103.160 103.160 103.151 0.009 RESID 164 (G): C 174.240 174.240 174.414 -0.174 RESID 164 (G): CA 44.302 44.302 44.492 -0.190 RESID 164 (G): H 7.625 7.625 7.568 0.057 RESID 165 (F): N 117.952 117.952 119.216 -1.264 RESID 165 (F): C 174.556 174.556 175.255 -0.699 RESID 165 (F): CA 55.465 55.465 55.732 -0.267 RESID 165 (F): CB 40.762 40.762 40.360 0.402 RESID 165 (F): H 7.283 7.283 7.324 -0.041 RESID 166 (T): N 118.178 118.178 113.135 5.043 RESID 166 (T): C 175.306 175.306 173.839 1.467 RESID 166 (T): CA 63.466 63.466 59.871 3.595 RESID 166 (T): CB 68.721 68.721 71.145 -2.424 RESID 166 (T): H 9.678 9.678 8.592 1.086 RESID 167 (Y): N 128.239 128.239 124.619 3.620 RESID 167 (Y): C 173.297 173.297 175.404 -2.107 RESID 167 (Y): CA 60.412 60.412 59.269 1.143 RESID 167 (Y): CB 36.722 36.722 38.729 -2.007 RESID 167 (Y): H 9.264 9.264 8.771 0.493 RESID 168 (R): N 126.789 126.789 126.606 0.183 RESID 168 (R): C 175.297 175.297 174.185 1.112 RESID 168 (R): CA 52.765 52.765 54.084 -1.319 RESID 168 (R): CB 31.326 31.326 32.537 -1.211 RESID 168 (R): H 7.030 7.030 8.128 -1.098 RESID 169 (I): N 119.221 119.221 115.510 3.711 RESID 169 (I): C 174.522 174.522 174.917 -0.395 RESID 169 (I): CA 60.279 60.279 56.755 3.524 RESID 169 (I): CB 34.647 34.647 39.532 -4.885 RESID 169 (I): H 8.349 8.349 8.176 0.173 RESID 171 (K): N 111.335 111.335 116.677 -5.342 RESID 171 (K): C 176.638 176.638 178.533 -1.895 RESID 171 (K): CA 57.538 57.538 59.628 -2.090 RESID 171 (K): CB 31.967 31.967 31.666 0.301 RESID 171 (K): H 8.198 8.198 8.627 -0.429 RESID 172 (K): N 116.411 116.411 117.762 -1.351 RESID 172 (K): C 175.331 175.331 176.068 -0.737 RESID 172 (K): CA 54.001 54.001 55.214 -1.212 RESID 172 (K): CB 31.818 31.818 33.097 -1.279 RESID 172 (K): H 7.843 7.843 7.371 0.472 RESID 173 (R): N 120.490 120.490 116.982 3.508 RESID 173 (R): C 172.830 172.830 174.796 -1.966 RESID 173 (R): CA 57.175 57.175 56.743 0.431 RESID 173 (R): CB 28.829 28.829 29.542 -0.713 RESID 173 (R): H 6.917 6.917 7.551 -0.634 N HA C CA CB H RESID 3 (T): 2.426 ----- 0.375 0.492 0.015 0.562 RESID 4 (L): -1.642 ----- 0.100 -0.004 -2.913 -0.257 RESID 5 (I): 0.185 ----- 0.618 -0.818 -0.353 -0.064 RESID 6 (Q): 0.213 ----- 0.102 -0.653 -0.077 0.005 RESID 7 (G): -0.376 ----- -1.431 -0.383 ----- 0.659 RESID 8 (K): -0.878 ----- 1.455 1.787 -0.888 1.578 RESID 9 (K): -1.601 ----- ----- -0.587 -1.092 0.089 RESID 10 (I): 4.047 ----- 0.015 -0.249 -1.247 -0.543 RESID 11 (V): -1.340 ----- -1.588 0.564 -1.004 0.479 RESID 12 (N): -0.946 ----- 0.971 -0.190 -1.143 0.406 RESID 13 (H): 3.284 ----- 1.085 1.595 -0.658 0.027 RESID 14 (L): -4.277 ----- 1.291 0.090 -1.268 0.077 RESID 15 (R): -3.141 ----- -0.363 2.835 -0.907 0.193 RESID 16 (S): -3.880 ----- 0.674 -2.679 -0.418 -0.920 RESID 17 (R): -0.744 ----- -0.668 1.302 1.506 -0.067 RESID 18 (L): 2.585 ----- 0.696 -0.471 0.132 1.281 RESID 19 (A): 3.224 ----- -1.320 -1.118 1.118 0.969 RESID 20 (F): -0.974 ----- -0.605 -0.601 -0.763 0.300 RESID 21 (E): -0.397 ----- -0.070 -0.236 -1.391 -1.056 RESID 22 (Y): -1.047 ----- -0.713 -0.982 -1.245 0.701 RESID 23 (N): -0.234 ----- 0.408 -0.906 -1.208 -0.287 RESID 24 (G): -0.080 ----- -0.999 0.024 ----- 0.233 RESID 25 (Q): -1.615 ----- -1.290 -1.806 0.391 -0.284 RESID 26 (L): 2.566 ----- -0.540 0.110 -2.624 0.217 RESID 27 (I): 5.374 ----- 1.138 -1.162 -4.316 0.294 RESID 28 (K): -1.004 ----- 1.016 1.118 -1.525 0.162 RESID 29 (I): 8.984 ----- 1.105 0.954 -2.784 0.348 RESID 30 (L): 6.407 ----- 0.494 1.355 -4.710 0.446 RESID 31 (S): -3.112 ----- 1.051 -0.539 -0.943 0.118 RESID 32 (K): -7.286 ----- -1.123 -1.022 -2.065 0.010 RESID 33 (N): 0.816 ----- -1.361 -0.899 -0.649 0.123 RESID 34 (I): 0.087 ----- 0.403 1.466 -1.324 0.000 RESID 35 (V): 3.401 ----- 0.855 -0.160 -0.893 0.428 RESID 36 (A): -1.728 ----- 0.024 1.206 -0.632 0.323 RESID 37 (V): -3.285 ----- -1.374 -0.225 -0.736 0.476 RESID 38 (G): 1.048 ----- -1.736 -0.130 ----- 0.571 RESID 39 (S): -2.423 ----- -1.278 -1.584 -1.462 1.111 RESID 40 (L): -6.787 ----- 2.273 1.581 1.031 -0.550 RESID 41 (R): 5.659 ----- 0.325 3.273 -2.451 -0.545 RESID 42 (R): -7.668 ----- -2.739 0.745 -2.262 -0.243 RESID 43 (E): -3.017 ----- 0.968 -0.770 -1.706 -0.331 RESID 44 (E): -1.205 ----- -1.467 0.207 -2.461 -0.460 RESID 45 (K): -1.733 ----- 1.512 2.432 -2.156 -0.261 RESID 46 (M): -7.161 ----- -0.127 -2.532 -0.940 -0.291 RESID 47 (L): -1.244 ----- 2.235 -0.945 -0.428 1.136 RESID 48 (N): 2.149 ----- 0.685 1.283 -2.037 0.653 RESID 49 (D): 0.504 ----- 0.179 -1.326 -3.274 0.077 RESID 50 (V): 0.504 ----- -2.295 1.119 0.085 0.681 RESID 51 (D): -1.959 ----- -1.414 -0.423 -0.123 0.569 RESID 52 (L): -0.505 ----- -1.193 -1.101 -2.228 1.059 RESID 53 (L): -0.880 ----- -1.153 -1.021 -0.597 0.007 RESID 54 (I): 0.227 ----- -0.239 -1.228 -0.933 0.401 RESID 55 (I): -0.122 ----- -0.185 -1.758 -5.319 1.462 RESID 56 (V): 6.084 ----- 1.691 -0.286 -1.557 0.528 RESID 58 (E): -5.276 ----- -0.285 -0.614 0.259 -1.301 RESID 59 (K): 4.756 ----- 3.337 2.652 -1.413 0.625 RESID 60 (K): -0.164 ----- -0.004 1.291 -1.970 1.757 RESID 61 (L): -5.745 ----- 0.221 -2.724 -0.355 -0.572 RESID 62 (L): 1.390 ----- -0.043 0.440 -1.201 0.305 RESID 63 (K): -3.205 ----- -2.217 0.419 -1.685 -0.632 RESID 64 (H): -5.012 ----- -0.374 -1.227 1.191 0.009 RESID 65 (V): 2.251 ----- -2.114 3.145 -1.693 -0.308 RESID 66 (L): -5.520 ----- ----- -0.864 -3.215 1.054 RESID 68 (N): -6.368 ----- 1.269 -1.568 0.778 -1.331 RESID 69 (I): -0.475 ----- ----- -0.889 -1.083 -0.498 RESID 70 (R): -1.164 ----- 1.168 -1.177 0.166 0.170 RESID 71 (I): -1.560 ----- 0.571 0.192 -2.110 0.074 RESID 72 (K): 0.337 ----- 0.971 1.646 -2.189 0.610 RESID 73 (G): 1.510 ----- -0.488 -0.158 ----- 0.216 RESID 74 (L): 0.405 ----- 0.173 0.179 -0.815 -0.388 RESID 75 (S): 2.118 ----- 0.205 -0.078 -0.979 0.242 RESID 76 (F): -3.193 ----- -1.125 -1.104 -0.441 0.142 RESID 77 (S): -3.292 ----- -1.132 -1.671 1.294 0.409 RESID 78 (V): -1.374 ----- -0.075 -2.205 0.621 0.255 RESID 79 (K): 0.605 ----- 1.519 2.887 -3.663 0.589 RESID 80 (V): -11.384 ----- ----- -1.622 -0.001 -1.029 RESID 81 (C): -4.579 ----- -2.263 1.799 -1.723 1.365 RESID 82 (G): 3.271 ----- -2.760 -2.462 ----- -0.138 RESID 83 (E): -7.430 ----- 1.804 0.706 -0.472 -0.268 RESID 84 (R): -0.294 ----- 0.916 -1.050 0.196 1.553 RESID 85 (K): 4.439 ----- -2.403 -1.208 -0.014 0.643 RESID 86 (C): 8.408 ----- -0.926 -2.030 0.205 0.719 RESID 87 (V): 2.391 ----- 0.458 1.933 -2.519 0.565 RESID 88 (L): -2.171 ----- 0.443 -1.523 -1.953 0.594 RESID 89 (F): -5.028 ----- 0.821 -1.116 0.387 0.576 RESID 90 (I): -0.249 ----- -2.040 -1.022 0.021 1.244 RESID 91 (E): 1.882 ----- 0.418 -0.666 -3.488 -0.151 RESID 92 (W): 2.884 ----- 0.297 -0.997 -1.721 0.605 RESID 93 (E): 1.080 ----- -0.185 -0.432 -1.442 -0.067 RESID 94 (K): -4.582 ----- -0.300 0.115 -1.829 0.256 RESID 95 (K): 1.678 ----- -0.273 -0.653 -0.596 0.439 RESID 96 (T): 1.510 ----- 0.641 0.505 -1.272 -0.345 RESID 97 (Y): -1.173 ----- -0.289 1.573 1.420 0.138 RESID 98 (Q): 4.501 ----- -1.510 0.730 -3.003 0.314 RESID 99 (L): 5.903 ----- -1.486 -1.245 -0.296 0.356 RESID 100 (D): -2.601 ----- -1.817 -2.765 -5.511 0.902 RESID 101 (L): -0.422 ----- -0.802 -1.133 0.891 0.926 RESID 102 (F): 0.009 ----- 0.527 -2.461 1.651 -0.296 RESID 103 (T): -11.364 ----- 0.868 -3.330 2.004 -0.666 RESID 104 (A): -6.733 ----- 1.137 -0.471 -0.032 -0.193 RESID 105 (L): 0.438 ----- 0.794 -0.927 -1.633 -0.907 RESID 106 (A): -1.646 ----- 2.948 1.069 -1.311 0.085 RESID 107 (E): 0.016 ----- 0.999 0.411 -1.076 1.076 RESID 108 (E): -2.965 ----- 0.709 -1.546 0.344 0.129 RESID 109 (K): -3.668 ----- -3.712 0.867 -0.155 0.354 RESID 111 (Y): -4.169 ----- 1.814 -1.842 -1.378 -1.806 RESID 112 (A): 2.362 ----- -0.070 -0.200 0.130 0.200 RESID 113 (I): -0.657 ----- 0.579 2.684 0.663 0.610 RESID 114 (F): 1.220 ----- -0.164 -1.955 0.402 -0.268 RESID 115 (H): -2.654 ----- -1.104 -0.642 1.472 -0.285 RESID 116 (F): -5.976 ----- 0.531 1.203 -2.350 0.702 RESID 117 (T): 8.078 ----- -1.576 4.384 -1.450 -0.005 RESID 118 (G): -5.389 ----- 5.442 1.357 ----- -0.450 RESID 120 (V): -6.200 ----- -1.064 1.337 -2.007 -0.054 RESID 121 (S): -2.329 ----- -1.081 -1.014 -2.016 -0.089 RESID 122 (Y): 0.568 ----- -2.594 -2.489 -0.279 -1.237 RESID 123 (L): -5.120 ----- -0.283 -1.108 -0.088 -0.408 RESID 124 (I): -3.408 ----- -0.632 -1.138 -0.830 -0.696 RESID 125 (R): -4.874 ----- -0.221 -0.376 -2.324 -0.613 RESID 126 (I): 5.245 ----- 0.290 -2.813 -2.696 -0.370 RESID 127 (R): -3.337 ----- 0.612 1.177 -2.111 0.306 RESID 128 (A): 2.557 ----- 1.347 0.322 -0.171 0.096 RESID 129 (A): 0.086 ----- 2.234 0.918 -1.984 0.479 RESID 130 (L): -1.678 ----- 0.251 -0.477 -1.266 0.279 RESID 131 (K): 3.932 ----- 2.284 0.035 0.333 1.012 RESID 132 (K): 1.411 ----- 0.052 -0.509 -0.297 -0.214 RESID 133 (K): 1.622 ----- -1.208 -0.076 -0.561 0.097 RESID 134 (N): -4.941 ----- 1.176 0.615 -1.149 -0.346 RESID 135 (Y): -0.586 ----- 0.061 -0.107 0.466 0.080 RESID 136 (K): -4.832 ----- -1.260 0.338 0.537 0.817 RESID 137 (L): 7.478 ----- -1.425 -3.274 3.545 0.963 RESID 140 (Y): 7.302 ----- -0.933 -1.659 0.202 1.579 RESID 141 (G): -0.810 ----- 9.422 -0.238 ----- 0.093 RESID 142 (L): -4.819 ----- -1.490 -0.776 1.925 -0.529 RESID 143 (F): -3.574 ----- -0.109 -1.456 2.928 0.470 RESID 144 (K): -4.426 ----- -0.110 0.825 0.267 -0.123 RESID 145 (N): 0.676 ----- 0.378 0.373 -0.998 0.700 RESID 146 (Q): -0.803 ----- 0.155 -0.422 -1.481 0.377 RESID 147 (T): -0.607 ----- -0.046 0.170 0.110 0.300 RESID 148 (L): -1.192 ----- 1.208 0.116 -0.724 -0.031 RESID 149 (V): 2.301 ----- 0.956 0.369 -3.253 0.792 RESID 151 (L): 7.907 ----- 0.835 0.525 0.941 -0.033 RESID 152 (K): 3.878 ----- 0.025 -1.547 -2.320 0.351 RESID 153 (I): -2.835 ----- 1.993 -1.040 1.294 -0.194 RESID 154 (T): -2.068 ----- 1.716 -0.497 0.291 0.968 RESID 155 (T): -5.864 ----- -0.171 -2.336 1.252 -0.021 RESID 156 (E): -2.394 ----- -0.977 -2.072 -0.870 0.376 RESID 157 (K): 2.251 ----- -0.973 1.206 -0.523 -0.161 RESID 158 (E): -4.439 ----- 0.422 0.245 -0.081 0.184 RESID 159 (L): -2.612 ----- -2.076 -5.043 -2.161 -0.599 RESID 160 (I): 2.887 ----- -0.147 0.701 0.495 0.383 RESID 161 (K): -3.919 ----- 2.099 -0.533 -1.489 0.194 RESID 162 (E): 0.900 ----- 0.836 -0.517 -1.566 0.543 RESID 163 (L): 0.052 ----- -0.668 -0.635 -1.443 0.120 RESID 164 (G): 0.009 ----- -0.174 -0.190 ----- 0.057 RESID 165 (F): -1.264 ----- -0.699 -0.267 0.402 -0.041 RESID 166 (T): 5.043 ----- 1.467 3.595 -2.424 1.086 RESID 167 (Y): 3.620 ----- -2.107 1.143 -2.007 0.493 RESID 168 (R): 0.183 ----- 1.112 -1.319 -1.211 -1.098 RESID 169 (I): 3.711 ----- -0.395 3.524 -4.885 0.173 RESID 171 (K): -5.342 ----- -1.895 -2.090 0.301 -0.429 RESID 172 (K): -1.351 ----- -0.737 -1.212 -1.279 0.472 RESID 173 (R): 3.508 ----- -1.966 0.431 -0.713 -0.634 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 164 Average Difference: 0.578 +/- 3.739 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: 1.504 ppm Count: 160 Average Difference: -0.012 +/- 1.509 ppm DATA CS_STAT_INFO CA RMS: 1.480 ppm Count: 164 Average Difference: 0.229 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.727 ppm Count: 156 Average Difference: 0.913 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 164 Average Difference: -0.175 +/- 0.612 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 119.372 0.565 RESID 2 (L): C 175.307 175.307 175.628 -0.321 RESID 2 (L): CA 54.292 54.292 53.955 0.337 RESID 2 (L): CB 42.684 42.684 44.752 -2.068 RESID 2 (L): H 9.251 9.251 7.810 1.441 RESID 3 (T): N 111.335 111.335 113.009 -1.674 RESID 3 (T): C 175.854 175.854 175.811 0.043 RESID 3 (T): CA 60.540 60.540 60.496 0.044 RESID 3 (T): CB 70.782 70.782 70.249 0.533 RESID 3 (T): H 8.677 8.677 8.238 0.439 RESID 4 (L): N 120.988 120.988 123.347 -2.359 RESID 4 (L): C 178.391 178.391 178.563 -0.172 RESID 4 (L): CA 58.064 58.064 58.343 -0.279 RESID 4 (L): CB 39.261 39.261 41.656 -2.394 RESID 4 (L): H 7.746 7.746 7.804 -0.058 RESID 5 (I): N 114.236 114.236 114.211 0.025 RESID 5 (I): C 178.339 178.339 177.947 0.392 RESID 5 (I): CA 63.582 63.582 64.525 -0.943 RESID 5 (I): CB 36.799 36.799 37.123 -0.324 RESID 5 (I): H 7.821 7.821 7.859 -0.038 RESID 6 (Q): N 120.399 120.399 120.829 -0.430 RESID 6 (Q): C 178.783 178.783 178.478 0.305 RESID 6 (Q): CA 58.220 58.220 59.001 -0.781 RESID 6 (Q): CB 28.115 28.115 28.067 0.048 RESID 6 (Q): H 7.810 7.810 7.651 0.159 RESID 7 (G): N 106.277 106.277 106.543 -0.266 RESID 7 (G): C 174.554 174.554 176.117 -1.563 RESID 7 (G): CA 46.934 46.934 47.185 -0.251 RESID 7 (G): H 8.733 8.733 8.154 0.579 RESID 8 (K): N 119.991 119.991 121.699 -1.708 RESID 8 (K): C 179.433 179.433 178.130 1.303 RESID 8 (K): CA 59.892 59.892 58.052 1.840 RESID 8 (K): CB 31.332 31.332 32.112 -0.780 RESID 8 (K): H 8.688 8.688 7.490 1.198 RESID 9 (K): N 119.175 119.175 120.881 -1.706 RESID 9 (K): CA 59.382 59.382 59.906 -0.523 RESID 9 (K): CB 31.435 31.435 32.334 -0.899 RESID 9 (K): H 8.015 8.015 7.813 0.202 RESID 10 (I): N 120.308 120.308 116.378 3.930 RESID 10 (I): C 177.766 177.766 177.467 0.299 RESID 10 (I): CA 64.676 64.676 64.944 -0.268 RESID 10 (I): CB 36.313 36.313 37.461 -1.148 RESID 10 (I): H 7.967 7.967 8.267 -0.300 RESID 11 (V): N 119.130 119.130 121.570 -2.440 RESID 11 (V): C 176.606 176.606 178.071 -1.465 RESID 11 (V): CA 67.640 67.640 66.875 0.765 RESID 11 (V): CB 30.209 30.209 31.248 -1.039 RESID 11 (V): H 8.128 8.128 7.685 0.443 RESID 12 (N): N 115.822 115.822 116.415 -0.593 RESID 12 (N): C 177.375 177.375 177.557 -0.182 RESID 12 (N): CA 55.970 55.970 56.387 -0.417 RESID 12 (N): CB 37.563 37.563 38.596 -1.033 RESID 12 (N): H 8.203 8.203 8.050 0.153 RESID 13 (H): N 117.659 117.659 118.821 -1.162 RESID 13 (H): C 177.287 177.287 177.809 -0.522 RESID 13 (H): CA 58.687 58.687 59.565 -0.878 RESID 13 (H): CB 30.021 30.021 30.460 -0.439 RESID 13 (H): H 7.861 7.861 7.780 0.081 RESID 14 (L): N 115.595 115.595 119.854 -4.259 RESID 14 (L): C 179.092 179.092 178.611 0.481 RESID 14 (L): CA 56.641 56.641 57.743 -1.102 RESID 14 (L): CB 41.020 41.020 41.753 -0.733 RESID 14 (L): H 8.376 8.376 8.960 -0.584 RESID 15 (R): N 115.006 115.006 116.880 -1.874 RESID 15 (R): C 176.265 176.265 177.664 -1.399 RESID 15 (R): CA 59.884 59.884 58.264 1.620 RESID 15 (R): CB 29.072 29.072 29.310 -0.238 RESID 15 (R): H 8.074 8.074 8.335 -0.261 RESID 16 (S): N 107.778 107.778 113.632 -5.854 RESID 16 (S): C 176.009 176.009 175.769 0.240 RESID 16 (S): CA 57.244 57.244 59.836 -2.592 RESID 16 (S): CB 63.525 63.525 64.907 -1.382 RESID 16 (S): H 7.136 7.136 7.883 -0.747 RESID 17 (R): N 121.532 121.532 121.184 0.348 RESID 17 (R): C 174.482 174.482 176.128 -1.646 RESID 17 (R): CA 56.322 56.322 54.922 1.400 RESID 17 (R): CB 31.830 31.830 30.176 1.654 RESID 17 (R): H 7.913 7.913 7.653 0.260 RESID 18 (L): N 121.305 121.305 119.726 1.579 RESID 18 (L): C 176.283 176.283 175.768 0.515 RESID 18 (L): CA 54.698 54.698 55.068 -0.370 RESID 18 (L): CB 43.055 43.055 42.850 0.205 RESID 18 (L): H 8.812 8.812 7.545 1.267 RESID 19 (A): N 125.293 125.293 120.875 4.418 RESID 19 (A): C 173.780 173.780 175.207 -1.427 RESID 19 (A): CA 50.802 50.802 51.915 -1.113 RESID 19 (A): CB 22.853 22.853 21.558 1.295 RESID 19 (A): H 8.790 8.790 7.655 1.135 RESID 20 (F): N 113.117 113.117 114.735 -1.618 RESID 20 (F): C 172.708 172.708 172.693 0.015 RESID 20 (F): CA 55.598 55.598 56.912 -1.314 RESID 20 (F): CB 41.725 41.725 42.310 -0.585 RESID 20 (F): H 8.925 8.925 8.373 0.552 RESID 21 (E): N 121.532 121.532 122.191 -0.659 RESID 21 (E): C 174.830 174.830 174.504 0.326 RESID 21 (E): CA 54.963 54.963 54.518 0.445 RESID 21 (E): CB 30.343 30.343 33.459 -3.116 RESID 21 (E): H 7.972 7.972 9.347 -1.375 RESID 22 (Y): N 125.339 125.339 128.043 -2.704 RESID 22 (Y): C 174.864 174.864 175.314 -0.450 RESID 22 (Y): CA 55.288 55.288 56.354 -1.066 RESID 22 (Y): CB 39.859 39.859 40.514 -0.655 RESID 22 (Y): H 9.016 9.016 9.029 -0.013 RESID 23 (N): N 127.024 127.024 127.037 -0.013 RESID 23 (N): C 175.410 175.410 174.809 0.601 RESID 23 (N): CA 53.054 53.054 53.239 -0.185 RESID 23 (N): CB 36.261 36.261 37.529 -1.268 RESID 23 (N): H 9.181 9.181 9.342 -0.161 RESID 24 (G): N 102.755 102.755 103.359 -0.604 RESID 24 (G): C 173.626 173.626 174.590 -0.964 RESID 24 (G): CA 44.935 44.935 45.034 -0.099 RESID 24 (G): H 8.666 8.666 8.464 0.202 RESID 25 (Q): N 118.722 118.722 120.167 -1.445 RESID 25 (Q): C 173.657 173.657 175.071 -1.414 RESID 25 (Q): CA 53.233 53.233 54.541 -1.308 RESID 25 (Q): CB 30.805 30.805 29.939 0.865 RESID 25 (Q): H 7.708 7.708 8.007 -0.299 RESID 26 (L): N 123.526 123.526 122.008 1.518 RESID 26 (L): C 175.842 175.842 176.725 -0.883 RESID 26 (L): CA 53.986 53.986 54.072 -0.085 RESID 26 (L): CB 40.807 40.807 43.688 -2.881 RESID 26 (L): H 8.543 8.543 8.367 0.176 RESID 27 (I): N 129.462 129.462 124.481 4.981 RESID 27 (I): C 175.085 175.085 173.965 1.120 RESID 27 (I): CA 58.973 58.973 59.947 -0.974 RESID 27 (I): CB 35.552 35.552 39.633 -4.081 RESID 27 (I): H 8.989 8.989 8.887 0.102 RESID 28 (K): N 125.157 125.157 126.116 -0.959 RESID 28 (K): C 176.725 176.725 175.678 1.047 RESID 28 (K): CA 56.810 56.810 55.714 1.096 RESID 28 (K): CB 31.817 31.817 33.169 -1.352 RESID 28 (K): H 8.311 8.311 8.129 0.182 RESID 29 (I): N 125.565 125.565 118.249 7.316 RESID 29 (I): C 175.685 175.685 174.683 1.002 RESID 29 (I): CA 60.405 60.405 59.595 0.810 RESID 29 (I): CB 37.031 37.031 40.205 -3.174 RESID 29 (I): H 8.209 8.209 7.891 0.318 RESID 30 (L): N 127.831 127.831 115.844 11.987 RESID 30 (L): C 178.794 178.794 178.020 0.774 RESID 30 (L): CA 54.443 54.443 52.864 1.579 RESID 30 (L): CB 40.836 40.836 45.242 -4.406 RESID 30 (L): H 9.027 9.027 8.239 0.788 RESID 31 (S): N 116.864 116.864 117.016 -0.152 RESID 31 (S): C 177.464 177.464 176.793 0.671 RESID 31 (S): CA 61.180 61.180 62.106 -0.926 RESID 31 (S): CB 62.105 62.105 62.610 -0.505 RESID 31 (S): H 8.887 8.887 8.913 -0.026 RESID 32 (K): N 114.825 114.825 121.113 -6.288 RESID 32 (K): C 176.243 176.243 177.330 -1.087 RESID 32 (K): CA 57.292 57.292 58.352 -1.060 RESID 32 (K): CB 30.266 30.266 32.235 -1.969 RESID 32 (K): H 8.290 8.290 8.362 -0.072 RESID 33 (N): N 117.564 117.564 114.718 2.846 RESID 33 (N): C 172.253 172.253 173.518 -1.265 RESID 33 (N): CA 52.091 52.091 53.049 -0.958 RESID 33 (N): CB 38.339 38.339 40.186 -1.847 RESID 33 (N): H 8.051 8.051 8.063 -0.012 RESID 34 (I): N 118.949 118.949 120.417 -1.468 RESID 34 (I): C 175.343 175.343 174.918 0.425 RESID 34 (I): CA 60.553 60.553 59.939 0.614 RESID 34 (I): CB 38.867 38.867 41.695 -2.828 RESID 34 (I): H 7.670 7.670 7.720 -0.050 RESID 35 (V): N 128.355 128.355 126.847 1.508 RESID 35 (V): C 175.543 175.543 174.326 1.217 RESID 35 (V): CA 60.014 60.014 59.987 0.027 RESID 35 (V): CB 34.231 34.231 35.100 -0.869 RESID 35 (V): H 9.698 9.698 9.161 0.537 RESID 36 (A): N 129.553 129.553 130.594 -1.041 RESID 36 (A): C 177.015 177.015 176.091 0.924 RESID 36 (A): CA 52.396 52.396 51.711 0.685 RESID 36 (A): CB 17.622 17.622 19.421 -1.799 RESID 36 (A): H 8.917 8.917 8.384 0.533 RESID 37 (V): N 115.006 115.006 120.697 -5.691 RESID 37 (V): C 174.649 174.649 175.022 -0.373 RESID 37 (V): CA 59.321 59.321 60.725 -1.404 RESID 37 (V): CB 32.386 32.386 35.376 -2.990 RESID 37 (V): H 8.214 8.214 7.947 0.267 RESID 38 (G): N 109.387 109.387 110.314 -0.927 RESID 38 (G): C 174.152 174.152 175.862 -1.710 RESID 38 (G): CA 45.497 45.497 45.050 0.447 RESID 38 (G): H 8.677 8.677 8.318 0.359 RESID 39 (S): N 116.776 116.776 117.180 -0.404 RESID 39 (S): C 175.129 175.129 176.930 -1.801 RESID 39 (S): CA 60.036 60.036 62.217 -2.181 RESID 39 (S): CB 61.522 61.522 63.350 -1.828 RESID 39 (S): H 9.705 9.705 8.775 0.930 RESID 40 (L): N 113.696 113.696 116.305 -2.609 RESID 40 (L): C 180.558 180.558 177.894 2.664 RESID 40 (L): CA 58.373 58.373 57.059 1.315 RESID 40 (L): CB 41.877 41.877 41.500 0.377 RESID 40 (L): H 7.311 7.311 8.308 -0.997 RESID 41 (R): N 121.162 121.162 117.260 3.902 RESID 41 (R): C 176.964 176.964 177.083 -0.119 RESID 41 (R): CA 58.451 58.451 55.737 2.714 RESID 41 (R): CB 28.205 28.205 30.017 -1.812 RESID 41 (R): H 6.999 6.999 7.640 -0.641 RESID 42 (R): N 111.109 111.109 117.822 -6.713 RESID 42 (R): C 172.564 172.564 175.072 -2.508 RESID 42 (R): CA 56.380 56.380 55.493 0.887 RESID 42 (R): CB 28.349 28.349 31.032 -2.683 RESID 42 (R): H 7.041 7.041 7.738 -0.697 RESID 43 (E): N 111.924 111.924 114.367 -2.443 RESID 43 (E): C 176.202 176.202 175.082 1.120 RESID 43 (E): CA 56.454 56.454 57.379 -0.925 RESID 43 (E): CB 25.301 25.301 27.573 -2.272 RESID 43 (E): H 7.757 7.757 7.859 -0.102 RESID 44 (E): N 117.861 117.861 119.450 -1.589 RESID 44 (E): C 175.197 175.197 177.154 -1.957 RESID 44 (E): CA 56.128 56.128 57.104 -0.976 RESID 44 (E): CB 28.559 28.559 30.301 -1.742 RESID 44 (E): H 7.461 7.461 7.910 -0.449 RESID 45 (K): N 115.051 115.051 122.376 -7.325 RESID 45 (K): C 177.733 177.733 176.192 1.541 RESID 45 (K): CA 59.055 59.055 58.616 0.439 RESID 45 (K): CB 32.027 32.027 32.847 -0.820 RESID 45 (K): H 8.123 8.123 8.707 -0.584 RESID 46 (M): N 114.009 114.009 117.017 -3.008 RESID 46 (M): C 174.067 174.067 174.390 -0.323 RESID 46 (M): CA 52.477 52.477 54.474 -1.997 RESID 46 (M): CB 33.974 33.974 34.435 -0.461 RESID 46 (M): H 7.767 7.767 7.450 0.317 RESID 47 (L): N 120.263 120.263 121.065 -0.802 RESID 47 (L): C 177.669 177.669 176.448 1.221 RESID 47 (L): CA 52.201 52.201 53.191 -0.990 RESID 47 (L): CB 42.908 42.908 43.896 -0.988 RESID 47 (L): H 9.481 9.481 8.836 0.645 RESID 48 (N): N 118.632 118.632 117.240 1.392 RESID 48 (N): C 174.715 174.715 174.907 -0.192 RESID 48 (N): CA 55.501 55.501 53.786 1.715 RESID 48 (N): CB 38.828 38.828 40.939 -2.111 RESID 48 (N): H 9.388 9.388 9.029 0.359 RESID 49 (D): N 115.867 115.867 118.954 -3.087 RESID 49 (D): C 174.111 174.111 174.609 -0.498 RESID 49 (D): CA 51.201 51.201 52.956 -1.755 RESID 49 (D): CB 40.077 40.077 43.708 -3.631 RESID 49 (D): H 7.670 7.670 7.787 -0.117 RESID 50 (V): N 119.185 119.185 118.653 0.532 RESID 50 (V): C 172.333 172.333 174.598 -2.265 RESID 50 (V): CA 61.915 61.915 61.331 0.584 RESID 50 (V): CB 32.965 32.965 34.370 -1.405 RESID 50 (V): H 8.339 8.339 7.981 0.358 RESID 51 (D): N 124.704 124.704 126.106 -1.402 RESID 51 (D): C 173.725 173.725 174.982 -1.257 RESID 51 (D): CA 53.028 53.028 53.046 -0.018 RESID 51 (D): CB 43.829 43.829 44.169 -0.340 RESID 51 (D): H 8.984 8.984 8.251 0.733 RESID 52 (L): N 120.943 120.943 121.681 -0.738 RESID 52 (L): C 173.045 173.045 173.890 -0.845 RESID 52 (L): CA 52.871 52.871 54.708 -1.837 RESID 52 (L): CB 44.253 44.253 46.477 -2.224 RESID 52 (L): H 9.081 9.081 7.912 1.169 RESID 53 (L): N 123.027 123.027 125.802 -2.775 RESID 53 (L): C 173.750 173.750 175.269 -1.519 RESID 53 (L): CA 52.333 52.333 53.569 -1.236 RESID 53 (L): CB 45.008 45.008 45.547 -0.539 RESID 53 (L): H 9.146 9.146 9.077 0.069 RESID 54 (I): N 126.562 126.562 124.737 1.825 RESID 54 (I): C 175.132 175.132 175.221 -0.089 RESID 54 (I): CA 58.598 58.598 59.864 -1.266 RESID 54 (I): CB 38.561 38.561 40.516 -1.955 RESID 54 (I): H 9.440 9.440 9.219 0.221 RESID 55 (I): N 126.879 126.879 128.931 -2.052 RESID 55 (I): C 175.655 175.655 175.229 0.426 RESID 55 (I): CA 57.561 57.561 60.029 -2.468 RESID 55 (I): CB 34.306 34.306 39.976 -5.670 RESID 55 (I): H 9.381 9.381 8.089 1.292 RESID 56 (V): N 128.936 128.936 125.518 3.418 RESID 56 (V): C 176.389 176.389 174.489 1.900 RESID 56 (V): CA 58.630 58.630 58.498 0.132 RESID 56 (V): CB 32.784 32.784 33.603 -0.819 RESID 56 (V): H 9.227 9.227 8.925 0.302 RESID 58 (E): N 112.423 112.423 117.809 -5.386 RESID 58 (E): C 175.946 175.946 176.509 -0.563 RESID 58 (E): CA 54.300 54.300 55.372 -1.072 RESID 58 (E): CB 32.097 32.097 31.521 0.576 RESID 58 (E): H 6.685 6.685 8.145 -1.460 RESID 59 (K): N 125.293 125.293 120.965 4.328 RESID 59 (K): C 179.248 179.248 175.821 3.427 RESID 59 (K): CA 59.774 59.774 56.697 3.077 RESID 59 (K): CB 31.077 31.077 31.913 -0.836 RESID 59 (K): H 9.108 9.108 8.554 0.554 RESID 60 (K): N 117.408 117.408 116.452 0.956 RESID 60 (K): C 177.198 177.198 176.998 0.200 RESID 60 (K): CA 58.213 58.213 56.114 2.099 RESID 60 (K): CB 30.583 30.583 32.968 -2.385 RESID 60 (K): H 9.102 9.102 7.292 1.810 RESID 61 (L): N 114.779 114.779 121.686 -6.907 RESID 61 (L): C 178.790 178.790 178.667 0.123 RESID 61 (L): CA 55.024 55.024 57.501 -2.477 RESID 61 (L): CB 40.864 40.864 41.529 -0.665 RESID 61 (L): H 7.455 7.455 7.577 -0.122 RESID 62 (L): N 119.629 119.629 118.238 1.391 RESID 62 (L): C 177.762 177.762 177.899 -0.137 RESID 62 (L): CA 58.198 58.198 57.883 0.315 RESID 62 (L): CB 40.731 40.731 41.848 -1.117 RESID 62 (L): H 7.714 7.714 7.297 0.417 RESID 63 (K): N 112.921 112.921 114.807 -1.886 RESID 63 (K): C 175.386 175.386 177.645 -2.259 RESID 63 (K): CA 57.356 57.356 56.725 0.631 RESID 63 (K): CB 30.963 30.963 32.793 -1.830 RESID 63 (K): H 7.751 7.751 8.025 -0.274 RESID 64 (H): N 112.468 112.468 117.423 -4.955 RESID 64 (H): C 176.081 176.081 176.789 -0.708 RESID 64 (H): CA 55.769 55.769 57.445 -1.676 RESID 64 (H): CB 32.370 32.370 30.767 1.603 RESID 64 (H): H 7.697 7.697 7.666 0.031 RESID 65 (V): N 117.499 117.499 116.331 1.168 RESID 65 (V): C 174.301 174.301 176.411 -2.110 RESID 65 (V): CA 66.330 66.330 63.635 2.695 RESID 65 (V): CB 29.360 29.360 30.954 -1.594 RESID 65 (V): H 6.917 6.917 7.146 -0.229 RESID 66 (L): N 113.873 113.873 119.187 -5.314 RESID 66 (L): CA 57.850 57.850 58.139 -0.289 RESID 66 (L): CB 36.058 36.058 39.521 -3.463 RESID 66 (L): H 9.102 9.102 8.086 1.016 RESID 68 (N): N 110.792 110.792 117.578 -6.786 RESID 68 (N): C 174.877 174.877 173.260 1.617 RESID 68 (N): CA 50.815 50.815 53.092 -2.277 RESID 68 (N): CB 40.311 40.311 40.577 -0.266 RESID 68 (N): H 7.234 7.234 8.400 -1.166 RESID 69 (I): N 122.348 122.348 124.979 -2.631 RESID 69 (I): CA 59.912 59.912 60.337 -0.425 RESID 69 (I): CB 38.038 38.038 39.808 -1.770 RESID 69 (I): H 7.428 7.428 8.535 -1.107 RESID 70 (R): N 125.701 125.701 125.556 0.145 RESID 70 (R): C 174.596 174.596 173.585 1.011 RESID 70 (R): CA 53.161 53.161 54.565 -1.404 RESID 70 (R): CB 32.453 32.453 30.277 2.176 RESID 70 (R): H 9.083 9.083 8.458 0.625 RESID 71 (I): N 118.496 118.496 118.746 -0.250 RESID 71 (I): C 175.625 175.625 176.611 -0.986 RESID 71 (I): CA 59.776 59.776 60.552 -0.776 RESID 71 (I): CB 37.967 37.967 39.366 -1.399 RESID 71 (I): H 7.864 7.864 8.024 -0.160 RESID 72 (K): N 127.423 127.423 123.687 3.736 RESID 72 (K): C 177.659 177.659 176.764 0.895 RESID 72 (K): CA 57.428 57.428 55.821 1.607 RESID 72 (K): CB 31.374 31.374 32.289 -0.915 RESID 72 (K): H 8.720 8.720 8.704 0.016 RESID 73 (G): N 112.604 112.604 112.982 -0.378 RESID 73 (G): C 173.729 173.729 174.143 -0.414 RESID 73 (G): CA 45.831 45.831 45.078 0.753 RESID 73 (G): H 8.930 8.930 8.686 0.244 RESID 74 (L): N 119.538 119.538 118.635 0.903 RESID 74 (L): C 175.802 175.802 175.579 0.223 RESID 74 (L): CA 53.661 53.661 52.774 0.887 RESID 74 (L): CB 44.053 44.053 44.867 -0.814 RESID 74 (L): H 7.547 7.547 7.463 0.084 RESID 75 (S): N 118.994 118.994 117.530 1.464 RESID 75 (S): C 173.111 173.111 172.819 0.292 RESID 75 (S): CA 57.696 57.696 57.899 -0.203 RESID 75 (S): CB 63.073 63.073 62.725 0.348 RESID 75 (S): H 9.076 9.076 8.529 0.547 RESID 76 (F): N 117.802 117.802 120.989 -3.187 RESID 76 (F): C 173.564 173.564 174.278 -0.714 RESID 76 (F): CA 55.409 55.409 55.247 0.162 RESID 76 (F): CB 41.843 41.843 41.433 0.410 RESID 76 (F): H 8.119 8.119 7.626 0.493 RESID 77 (S): N 113.918 113.918 116.413 -2.495 RESID 77 (S): C 173.194 173.194 173.149 0.045 RESID 77 (S): CA 55.999 55.999 56.681 -0.682 RESID 77 (S): CB 65.218 65.218 65.619 -0.401 RESID 77 (S): H 8.989 8.989 8.408 0.581 RESID 78 (V): N 123.662 123.662 127.116 -3.454 RESID 78 (V): C 176.057 176.057 175.773 0.284 RESID 78 (V): CA 62.091 62.091 62.583 -0.492 RESID 78 (V): CB 32.294 32.294 32.080 0.214 RESID 78 (V): H 8.995 8.995 8.774 0.221 RESID 79 (K): N 129.417 129.417 128.960 0.457 RESID 79 (K): C 176.436 176.436 174.622 1.814 RESID 79 (K): CA 57.652 57.652 54.520 3.132 RESID 79 (K): CB 32.473 32.473 35.757 -3.284 RESID 79 (K): H 9.425 9.425 9.000 0.425 RESID 80 (V): N 108.616 108.616 120.162 -11.546 RESID 80 (V): CA 59.097 59.097 60.887 -1.790 RESID 80 (V): CB 34.082 34.082 34.238 -0.156 RESID 80 (V): H 7.380 7.380 8.339 -0.959 RESID 81 (C): N 123.254 123.254 127.243 -3.989 RESID 81 (C): C 172.053 172.053 173.908 -1.855 RESID 81 (C): CA 59.739 59.739 57.786 1.953 RESID 81 (C): CB 27.332 27.332 30.035 -2.703 RESID 81 (C): H 9.759 9.759 8.410 1.349 RESID 82 (G): N 118.450 118.450 115.251 3.199 RESID 82 (G): C 171.814 171.814 174.524 -2.710 RESID 82 (G): CA 44.353 44.353 46.652 -2.299 RESID 82 (G): H 8.537 8.537 8.576 -0.039 RESID 83 (E): N 113.964 113.964 120.649 -6.685 RESID 83 (E): C 179.320 179.320 177.456 1.864 RESID 83 (E): CA 57.675 57.675 57.539 0.136 RESID 83 (E): CB 29.907 29.907 30.297 -0.390 RESID 83 (E): H 8.473 8.473 8.691 -0.218 RESID 84 (R): N 117.544 117.544 117.624 -0.080 RESID 84 (R): C 177.252 177.252 175.744 1.508 RESID 84 (R): CA 54.504 54.504 55.511 -1.007 RESID 84 (R): CB 31.546 31.546 31.178 0.367 RESID 84 (R): H 9.760 9.760 8.322 1.438 RESID 85 (K): N 124.160 124.160 119.783 4.377 RESID 85 (K): C 173.379 173.379 175.887 -2.508 RESID 85 (K): CA 55.232 55.232 56.690 -1.458 RESID 85 (K): CB 34.212 34.212 34.535 -0.323 RESID 85 (K): H 8.494 8.494 7.718 0.776 RESID 86 (C): N 126.472 126.472 118.602 7.870 RESID 86 (C): C 171.935 171.935 172.854 -0.919 RESID 86 (C): CA 55.878 55.878 57.770 -1.891 RESID 86 (C): CB 30.304 30.304 31.116 -0.812 RESID 86 (C): H 9.221 9.221 8.376 0.845 RESID 87 (V): N 126.426 126.426 122.408 4.018 RESID 87 (V): C 173.760 173.760 174.238 -0.478 RESID 87 (V): CA 61.333 61.333 60.967 0.366 RESID 87 (V): CB 33.338 33.338 34.369 -1.031 RESID 87 (V): H 8.623 8.623 8.466 0.157 RESID 88 (L): N 125.701 125.701 127.217 -1.516 RESID 88 (L): C 175.424 175.424 175.005 0.419 RESID 88 (L): CA 52.085 52.085 53.610 -1.525 RESID 88 (L): CB 44.544 44.544 46.825 -2.281 RESID 88 (L): H 9.592 9.592 9.307 0.285 RESID 89 (F): N 118.314 118.314 124.740 -6.426 RESID 89 (F): C 177.068 177.068 173.791 3.277 RESID 89 (F): CA 55.875 55.875 55.342 0.533 RESID 89 (F): CB 38.837 38.837 40.756 -1.919 RESID 89 (F): H 8.979 8.979 8.449 0.530 RESID 90 (I): N 119.039 119.039 121.979 -2.940 RESID 90 (I): C 173.692 173.692 174.023 -0.331 RESID 90 (I): CA 58.672 58.672 59.177 -0.505 RESID 90 (I): CB 40.183 40.183 40.704 -0.521 RESID 90 (I): H 9.447 9.447 8.441 1.006 RESID 91 (E): N 122.801 122.801 125.379 -2.578 RESID 91 (E): C 175.565 175.565 174.625 0.940 RESID 91 (E): CA 54.465 54.465 54.834 -0.369 RESID 91 (E): CB 29.662 29.662 32.883 -3.220 RESID 91 (E): H 8.360 8.360 8.230 0.130 RESID 92 (W): N 126.018 126.018 122.717 3.301 RESID 92 (W): C 175.070 175.070 175.134 -0.064 RESID 92 (W): CA 56.190 56.190 56.499 -0.309 RESID 92 (W): CB 30.582 30.582 30.929 -0.347 RESID 92 (W): H 9.425 9.425 8.098 1.327 RESID 93 (E): N 126.381 126.381 120.494 5.887 RESID 93 (E): C 175.637 175.637 175.688 -0.051 RESID 93 (E): CA 56.769 56.769 57.939 -1.170 RESID 93 (E): CB 25.944 25.944 27.792 -1.848 RESID 93 (E): H 8.914 8.914 9.142 -0.228 RESID 94 (K): N 107.891 107.891 112.522 -4.631 RESID 94 (K): C 175.359 175.359 175.567 -0.208 RESID 94 (K): CA 57.429 57.429 56.973 0.456 RESID 94 (K): CB 28.642 28.642 30.780 -2.138 RESID 94 (K): H 8.634 8.634 8.576 0.058 RESID 95 (K): N 120.490 120.490 118.226 2.264 RESID 95 (K): C 174.369 174.369 174.142 0.227 RESID 95 (K): CA 54.353 54.353 54.992 -0.638 RESID 95 (K): CB 34.463 34.463 35.889 -1.426 RESID 95 (K): H 7.924 7.924 7.604 0.320 RESID 96 (T): N 115.278 115.278 112.393 2.885 RESID 96 (T): C 174.317 174.317 173.199 1.118 RESID 96 (T): CA 61.203 61.203 60.776 0.427 RESID 96 (T): CB 69.348 69.348 70.422 -1.074 RESID 96 (T): H 7.967 7.967 7.763 0.204 RESID 97 (Y): N 123.254 123.254 124.605 -1.351 RESID 97 (Y): C 173.320 173.320 174.794 -1.474 RESID 97 (Y): CA 55.884 55.884 55.826 0.058 RESID 97 (Y): CB 41.136 41.136 42.131 -0.995 RESID 97 (Y): H 9.232 9.232 9.110 0.122 RESID 98 (Q): N 122.574 122.574 119.128 3.446 RESID 98 (Q): C 172.781 172.781 174.292 -1.511 RESID 98 (Q): CA 55.171 55.171 55.050 0.122 RESID 98 (Q): CB 28.399 28.399 31.023 -2.623 RESID 98 (Q): H 9.000 9.000 8.917 0.083 RESID 99 (L): N 130.218 130.218 126.465 3.753 RESID 99 (L): C 172.806 172.806 174.718 -1.912 RESID 99 (L): CA 52.050 52.050 53.203 -1.153 RESID 99 (L): CB 44.752 44.752 45.244 -0.492 RESID 99 (L): H 9.246 9.246 9.299 -0.053 RESID 100 (D): N 124.931 124.931 127.222 -2.291 RESID 100 (D): C 172.626 172.626 174.684 -2.058 RESID 100 (D): CA 50.430 50.430 53.796 -3.366 RESID 100 (D): CB 37.328 37.328 43.162 -5.834 RESID 100 (D): H 9.253 9.253 8.526 0.727 RESID 101 (L): N 119.402 119.402 120.176 -0.774 RESID 101 (L): C 173.869 173.869 174.975 -1.106 RESID 101 (L): CA 51.655 51.655 53.197 -1.542 RESID 101 (L): CB 44.166 44.166 43.660 0.506 RESID 101 (L): H 8.726 8.726 8.081 0.645 RESID 102 (F): N 117.952 117.952 119.436 -1.484 RESID 102 (F): C 175.853 175.853 175.386 0.467 RESID 102 (F): CA 53.282 53.282 55.246 -1.964 RESID 102 (F): CB 41.824 41.824 40.248 1.576 RESID 102 (F): H 8.236 8.236 8.960 -0.724 RESID 103 (T): N 106.853 106.853 118.925 -12.072 RESID 103 (T): C 175.154 175.154 174.217 0.937 RESID 103 (T): CA 57.685 57.685 60.780 -3.095 RESID 103 (T): CB 71.037 71.037 69.539 1.498 RESID 103 (T): H 7.917 7.917 8.530 -0.613 RESID 104 (A): N 122.348 122.348 128.286 -5.938 RESID 104 (A): C 175.947 175.947 175.108 0.839 RESID 104 (A): CA 49.807 49.807 50.215 -0.408 RESID 104 (A): CB 22.428 22.428 21.987 0.441 RESID 104 (A): H 8.930 8.930 8.968 -0.038 RESID 105 (L): N 119.855 119.855 118.749 1.106 RESID 105 (L): C 179.628 179.628 178.957 0.671 RESID 105 (L): CA 53.123 53.123 54.098 -0.975 RESID 105 (L): CB 41.334 41.334 43.019 -1.685 RESID 105 (L): H 8.316 8.316 8.615 -0.299 RESID 106 (A): N 123.662 123.662 123.625 0.037 RESID 106 (A): C 181.056 181.056 178.919 2.137 RESID 106 (A): CA 56.349 56.349 55.086 1.264 RESID 106 (A): CB 17.315 17.315 18.571 -1.256 RESID 106 (A): H 8.306 8.306 8.438 -0.132 RESID 107 (E): N 114.825 114.825 114.779 0.046 RESID 107 (E): C 177.854 177.854 176.853 1.001 RESID 107 (E): CA 58.386 58.386 57.816 0.570 RESID 107 (E): CB 27.844 27.844 28.507 -0.663 RESID 107 (E): H 9.754 9.754 8.728 1.026 RESID 108 (E): N 115.097 115.097 118.600 -3.503 RESID 108 (E): C 178.001 178.001 177.290 0.711 RESID 108 (E): CA 54.926 54.926 55.285 -0.360 RESID 108 (E): CB 30.001 30.001 28.596 1.405 RESID 108 (E): H 7.859 7.859 7.640 0.219 RESID 109 (K): N 118.360 118.360 120.861 -2.501 RESID 109 (K): C 172.691 172.691 176.717 -4.026 RESID 109 (K): CA 62.902 62.902 62.414 0.488 RESID 109 (K): CB 30.541 30.541 30.092 0.449 RESID 109 (K): H 7.660 7.660 7.280 0.380 RESID 111 (Y): N 114.054 114.054 118.577 -4.523 RESID 111 (Y): C 179.764 179.764 177.932 1.832 RESID 111 (Y): CA 58.998 58.998 60.300 -1.302 RESID 111 (Y): CB 35.956 35.956 37.131 -1.175 RESID 111 (Y): H 6.583 6.583 8.259 -1.676 RESID 112 (A): N 124.749 124.749 122.553 2.196 RESID 112 (A): C 179.430 179.430 179.532 -0.102 RESID 112 (A): CA 54.969 54.969 55.224 -0.254 RESID 112 (A): CB 18.812 18.812 18.550 0.262 RESID 112 (A): H 8.753 8.753 8.938 -0.185 RESID 113 (I): N 119.130 119.130 119.718 -0.588 RESID 113 (I): C 178.646 178.646 178.071 0.575 RESID 113 (I): CA 66.401 66.401 63.641 2.760 RESID 113 (I): CB 37.237 37.237 36.420 0.817 RESID 113 (I): H 8.946 8.946 8.273 0.673 RESID 114 (F): N 121.758 121.758 121.331 0.427 RESID 114 (F): C 177.954 177.954 177.215 0.739 RESID 114 (F): CA 59.777 59.777 61.507 -1.730 RESID 114 (F): CB 39.064 39.064 38.502 0.562 RESID 114 (F): H 7.940 7.940 8.315 -0.375 RESID 115 (H): N 116.547 116.547 118.364 -1.817 RESID 115 (H): C 176.161 176.161 177.851 -1.690 RESID 115 (H): CA 59.119 59.119 59.724 -0.605 RESID 115 (H): CB 31.067 31.067 30.092 0.975 RESID 115 (H): H 7.767 7.767 8.133 -0.366 RESID 116 (F): N 109.387 109.387 120.078 -10.691 RESID 116 (F): C 177.282 177.282 176.384 0.898 RESID 116 (F): CA 61.434 61.434 60.484 0.950 RESID 116 (F): CB 37.255 37.255 38.904 -1.649 RESID 116 (F): H 8.989 8.989 8.474 0.515 RESID 117 (T): N 116.864 116.864 113.684 3.180 RESID 117 (T): C 172.889 172.889 173.594 -0.705 RESID 117 (T): CA 66.997 66.997 62.374 4.623 RESID 117 (T): CB 67.948 67.948 68.256 -0.308 RESID 117 (T): H 7.988 7.988 7.911 0.077 RESID 118 (G): N 103.320 103.320 109.551 -6.231 RESID 118 (G): C 176.912 176.912 171.257 5.655 RESID 118 (G): CA 44.182 44.182 42.094 2.088 RESID 118 (G): H 6.550 6.550 7.019 -0.469 RESID 120 (V): N 120.671 120.671 124.315 -3.644 RESID 120 (V): C 176.283 176.283 176.945 -0.662 RESID 120 (V): CA 66.940 66.940 64.507 2.433 RESID 120 (V): CB 29.852 29.852 31.591 -1.740 RESID 120 (V): H 8.408 8.408 8.444 -0.036 RESID 121 (S): N 111.789 111.789 115.308 -3.519 RESID 121 (S): C 175.658 175.658 176.282 -0.624 RESID 121 (S): CA 60.814 60.814 61.210 -0.396 RESID 121 (S): CB 60.253 60.253 62.700 -2.447 RESID 121 (S): H 8.290 8.290 8.161 0.129 RESID 122 (Y): N 123.254 123.254 123.809 -0.555 RESID 122 (Y): C 174.611 174.611 177.219 -2.608 RESID 122 (Y): CA 58.546 58.546 60.569 -2.023 RESID 122 (Y): CB 38.139 38.139 38.621 -0.482 RESID 122 (Y): H 6.303 6.303 7.560 -1.257 RESID 123 (L): N 114.825 114.825 120.693 -5.868 RESID 123 (L): C 178.891 178.891 179.049 -0.158 RESID 123 (L): CA 56.779 56.779 58.212 -1.433 RESID 123 (L): CB 40.638 40.638 41.040 -0.402 RESID 123 (L): H 6.965 6.965 8.069 -1.104 RESID 124 (I): N 114.915 114.915 118.362 -3.447 RESID 124 (I): C 177.187 177.187 177.859 -0.672 RESID 124 (I): CA 64.431 64.431 65.118 -0.687 RESID 124 (I): CB 36.555 36.555 37.630 -1.075 RESID 124 (I): H 7.531 7.531 7.304 0.227 RESID 125 (R): N 115.278 115.278 119.655 -4.377 RESID 125 (R): C 178.473 178.473 178.554 -0.081 RESID 125 (R): CA 58.459 58.459 58.813 -0.354 RESID 125 (R): CB 27.079 27.079 29.285 -2.206 RESID 125 (R): H 6.809 6.809 7.425 -0.616 RESID 126 (I): N 124.160 124.160 117.945 6.215 RESID 126 (I): C 178.172 178.172 177.732 0.440 RESID 126 (I): CA 60.927 60.927 64.146 -3.219 RESID 126 (I): CB 34.466 34.466 37.660 -3.194 RESID 126 (I): H 7.408 7.408 7.843 -0.434 RESID 127 (R): N 117.136 117.136 120.558 -3.422 RESID 127 (R): C 179.227 179.227 177.985 1.242 RESID 127 (R): CA 60.216 60.216 58.031 2.185 RESID 127 (R): CB 27.789 27.789 29.380 -1.591 RESID 127 (R): H 8.230 8.230 8.238 -0.008 RESID 128 (A): N 121.305 121.305 120.941 0.364 RESID 128 (A): C 179.933 179.933 178.670 1.263 RESID 128 (A): CA 54.706 54.706 53.945 0.761 RESID 128 (A): CB 18.338 18.338 18.319 0.019 RESID 128 (A): H 8.666 8.666 8.181 0.485 RESID 129 (A): N 120.943 120.943 121.012 -0.069 RESID 129 (A): C 181.336 181.336 179.178 2.158 RESID 129 (A): CA 54.708 54.708 53.720 0.988 RESID 129 (A): CB 16.860 16.860 18.980 -2.120 RESID 129 (A): H 7.837 7.837 7.612 0.225 RESID 130 (L): N 117.726 117.726 120.357 -2.631 RESID 130 (L): C 179.432 179.432 178.853 0.579 RESID 130 (L): CA 57.176 57.176 58.265 -1.089 RESID 130 (L): CB 40.566 40.566 41.857 -1.291 RESID 130 (L): H 8.114 8.114 7.965 0.149 RESID 131 (K): N 124.115 124.115 119.400 4.715 RESID 131 (K): C 181.452 181.452 179.214 2.238 RESID 131 (K): CA 58.886 58.886 59.072 -0.186 RESID 131 (K): CB 32.198 32.198 32.029 0.170 RESID 131 (K): H 8.849 8.849 7.778 1.071 RESID 132 (K): N 119.447 119.447 118.346 1.101 RESID 132 (K): C 177.607 177.607 178.095 -0.488 RESID 132 (K): CA 57.952 57.952 58.554 -0.602 RESID 132 (K): CB 31.425 31.425 31.707 -0.282 RESID 132 (K): H 7.778 7.778 8.248 -0.470 RESID 133 (K): N 116.638 116.638 116.409 0.229 RESID 133 (K): C 174.681 174.681 175.781 -1.100 RESID 133 (K): CA 55.078 55.078 55.718 -0.640 RESID 133 (K): CB 31.640 31.640 32.175 -0.535 RESID 133 (K): H 7.617 7.617 7.473 0.144 RESID 134 (N): N 110.792 110.792 116.013 -5.221 RESID 134 (N): C 174.034 174.034 173.662 0.372 RESID 134 (N): CA 54.615 54.615 54.045 0.570 RESID 134 (N): CB 36.052 36.052 37.272 -1.220 RESID 134 (N): H 8.123 8.123 8.465 -0.342 RESID 135 (Y): N 115.867 115.867 118.353 -2.486 RESID 135 (Y): C 175.122 175.122 174.184 0.938 RESID 135 (Y): CA 56.752 56.752 56.102 0.650 RESID 135 (Y): CB 41.916 41.916 43.311 -1.395 RESID 135 (Y): H 8.133 8.133 8.110 0.023 RESID 136 (K): N 119.870 119.870 122.862 -2.992 RESID 136 (K): C 174.324 174.324 174.467 -0.143 RESID 136 (K): CA 55.181 55.181 54.923 0.258 RESID 136 (K): CB 34.073 34.073 35.452 -1.379 RESID 136 (K): H 9.234 9.234 9.034 0.200 RESID 137 (L): N 129.708 129.708 127.568 2.140 RESID 137 (L): C 173.798 173.798 175.360 -1.562 RESID 137 (L): CA 52.834 52.834 54.101 -1.267 RESID 137 (L): CB 44.983 44.983 44.060 0.923 RESID 137 (L): H 8.959 8.959 8.818 0.141 RESID 140 (Y): N 120.580 120.580 113.163 7.417 RESID 140 (Y): C 174.705 174.705 175.532 -0.827 RESID 140 (Y): CA 56.452 56.452 57.302 -0.850 RESID 140 (Y): CB 38.301 38.301 39.949 -1.647 RESID 140 (Y): H 8.962 8.962 7.506 1.456 RESID 141 (G): N 104.986 104.986 106.686 -1.700 RESID 141 (G): C 181.854 181.854 172.139 9.715 RESID 141 (G): CA 44.122 44.122 44.770 -0.648 RESID 141 (G): H 7.555 7.555 7.661 -0.106 RESID 142 (L): N 118.269 118.269 121.368 -3.099 RESID 142 (L): C 174.067 174.067 175.712 -1.645 RESID 142 (L): CA 52.502 52.502 52.975 -0.473 RESID 142 (L): CB 44.542 44.542 43.094 1.448 RESID 142 (L): H 7.794 7.794 8.334 -0.540 RESID 143 (F): N 122.076 122.076 125.050 -2.974 RESID 143 (F): C 175.199 175.199 175.420 -0.221 RESID 143 (F): CA 56.032 56.032 57.547 -1.515 RESID 143 (F): CB 42.070 42.070 39.902 2.168 RESID 143 (F): H 9.522 9.522 9.605 -0.083 RESID 144 (K): N 121.305 121.305 125.072 -3.767 RESID 144 (K): C 176.917 176.917 176.561 0.356 RESID 144 (K): CA 55.356 55.356 54.300 1.056 RESID 144 (K): CB 33.679 33.679 33.514 0.165 RESID 144 (K): H 9.076 9.076 9.142 -0.066 RESID 145 (N): N 126.834 126.834 126.209 0.625 RESID 145 (N): C 175.070 175.070 175.244 -0.174 RESID 145 (N): CA 54.764 54.764 53.848 0.916 RESID 145 (N): CB 36.430 36.430 37.886 -1.456 RESID 145 (N): H 9.618 9.618 9.299 0.319 RESID 146 (Q): N 110.112 110.112 113.219 -3.107 RESID 146 (Q): C 175.198 175.198 175.188 0.010 RESID 146 (Q): CA 56.896 56.896 57.624 -0.728 RESID 146 (Q): CB 26.368 26.368 27.740 -1.372 RESID 146 (Q): H 9.140 9.140 8.870 0.270 RESID 147 (T): N 116.003 116.003 115.586 0.417 RESID 147 (T): C 173.224 173.224 173.222 0.002 RESID 147 (T): CA 61.450 61.450 61.805 -0.355 RESID 147 (T): CB 70.285 70.285 70.188 0.097 RESID 147 (T): H 8.069 8.069 7.582 0.487 RESID 148 (L): N 129.281 129.281 129.953 -0.672 RESID 148 (L): C 176.703 176.703 175.539 1.164 RESID 148 (L): CA 55.466 55.466 55.530 -0.064 RESID 148 (L): CB 41.725 41.725 42.768 -1.043 RESID 148 (L): H 8.831 8.831 8.901 -0.070 RESID 149 (V): N 130.189 130.189 128.558 1.631 RESID 149 (V): C 175.012 175.012 174.014 0.998 RESID 149 (V): CA 59.269 59.269 58.956 0.313 RESID 149 (V): CB 31.456 31.456 34.521 -3.065 RESID 149 (V): H 9.243 9.243 8.526 0.717 RESID 151 (L): N 123.481 123.481 114.726 8.755 RESID 151 (L): C 177.679 177.679 176.810 0.869 RESID 151 (L): CA 53.997 53.997 53.083 0.914 RESID 151 (L): CB 43.619 43.619 42.401 1.218 RESID 151 (L): H 8.080 8.080 8.125 -0.045 RESID 152 (K): N 126.381 126.381 121.088 5.293 RESID 152 (K): C 175.115 175.115 175.439 -0.324 RESID 152 (K): CA 54.596 54.596 56.356 -1.760 RESID 152 (K): CB 29.065 29.065 32.505 -3.440 RESID 152 (K): H 9.112 9.112 8.846 0.266 RESID 153 (I): N 113.737 113.737 116.251 -2.514 RESID 153 (I): C 175.748 175.748 173.706 2.042 RESID 153 (I): CA 58.389 58.389 59.360 -0.971 RESID 153 (I): CB 41.803 41.803 40.415 1.388 RESID 153 (I): H 7.304 7.304 7.421 -0.117 RESID 154 (T): N 110.656 110.656 114.227 -3.571 RESID 154 (T): C 174.864 174.864 174.307 0.557 RESID 154 (T): CA 62.141 62.141 61.764 0.377 RESID 154 (T): CB 70.413 70.413 70.958 -0.545 RESID 154 (T): H 9.382 9.382 9.422 -0.040 RESID 155 (T): N 110.746 110.746 116.914 -6.168 RESID 155 (T): C 174.718 174.718 174.843 -0.125 RESID 155 (T): CA 58.785 58.785 60.504 -1.719 RESID 155 (T): CB 72.277 72.277 71.780 0.497 RESID 155 (T): H 7.746 7.746 8.056 -0.310 RESID 156 (E): N 122.302 122.302 122.912 -0.610 RESID 156 (E): C 177.289 177.289 178.040 -0.751 RESID 156 (E): CA 58.824 58.824 60.966 -2.142 RESID 156 (E): CB 28.381 28.381 29.164 -0.783 RESID 156 (E): H 9.490 9.490 9.063 0.427 RESID 157 (K): N 118.905 118.905 117.243 1.662 RESID 157 (K): C 178.241 178.241 178.765 -0.524 RESID 157 (K): CA 59.765 59.765 58.343 1.423 RESID 157 (K): CB 31.278 31.278 31.692 -0.414 RESID 157 (K): H 8.329 8.329 8.495 -0.166 RESID 158 (E): N 116.230 116.230 120.509 -4.279 RESID 158 (E): C 178.988 178.988 178.398 0.590 RESID 158 (E): CA 58.256 58.256 58.686 -0.430 RESID 158 (E): CB 29.058 29.058 29.735 -0.677 RESID 158 (E): H 7.611 7.611 7.640 -0.029 RESID 159 (L): N 118.978 118.978 121.400 -2.422 RESID 159 (L): C 176.347 176.347 178.518 -2.171 RESID 159 (L): CA 53.239 53.239 58.297 -5.058 RESID 159 (L): CB 39.543 39.543 41.973 -2.430 RESID 159 (L): H 7.704 7.704 8.217 -0.513 RESID 160 (I): N 117.227 117.227 113.525 3.702 RESID 160 (I): C 177.219 177.219 177.245 -0.026 RESID 160 (I): CA 65.615 65.615 65.097 0.518 RESID 160 (I): CB 37.557 37.557 37.157 0.400 RESID 160 (I): H 7.886 7.886 7.680 0.206 RESID 161 (K): N 115.912 115.912 118.227 -2.315 RESID 161 (K): C 180.990 180.990 178.703 2.287 RESID 161 (K): CA 58.631 58.631 57.096 1.535 RESID 161 (K): CB 30.748 30.748 31.789 -1.041 RESID 161 (K): H 7.536 7.536 7.557 -0.021 RESID 162 (E): N 120.852 120.852 120.130 0.722 RESID 162 (E): C 178.793 178.793 177.945 0.848 RESID 162 (E): CA 57.982 57.982 58.440 -0.458 RESID 162 (E): CB 27.792 27.792 29.514 -1.722 RESID 162 (E): H 8.392 8.392 7.811 0.581 RESID 163 (L): N 115.912 115.912 116.497 -0.585 RESID 163 (L): C 176.370 176.370 177.250 -0.880 RESID 163 (L): CA 55.094 55.094 55.529 -0.435 RESID 163 (L): CB 41.174 41.174 42.685 -1.511 RESID 163 (L): H 8.031 8.031 8.023 0.008 RESID 164 (G): N 103.160 103.160 104.258 -1.098 RESID 164 (G): C 174.240 174.240 174.136 0.104 RESID 164 (G): CA 44.302 44.302 44.792 -0.490 RESID 164 (G): H 7.625 7.625 7.622 0.003 RESID 165 (F): N 117.952 117.952 119.479 -1.527 RESID 165 (F): C 174.556 174.556 174.475 0.081 RESID 165 (F): CA 55.465 55.465 56.206 -0.741 RESID 165 (F): CB 40.762 40.762 41.324 -0.562 RESID 165 (F): H 7.283 7.283 8.310 -1.027 RESID 166 (T): N 118.178 118.178 113.766 4.412 RESID 166 (T): C 175.306 175.306 173.477 1.829 RESID 166 (T): CA 63.466 63.466 60.085 3.381 RESID 166 (T): CB 68.721 68.721 70.749 -2.028 RESID 166 (T): H 9.678 9.678 8.222 1.456 RESID 167 (Y): N 128.239 128.239 123.239 5.000 RESID 167 (Y): C 173.297 173.297 175.090 -1.793 RESID 167 (Y): CA 60.412 60.412 58.449 1.963 RESID 167 (Y): CB 36.722 36.722 39.331 -2.609 RESID 167 (Y): H 9.264 9.264 8.674 0.590 RESID 168 (R): N 126.789 126.789 125.420 1.369 RESID 168 (R): C 175.297 175.297 174.607 0.690 RESID 168 (R): CA 52.765 52.765 54.078 -1.313 RESID 168 (R): CB 31.326 31.326 33.709 -2.383 RESID 168 (R): H 7.030 7.030 8.676 -1.646 RESID 169 (I): N 119.221 119.221 118.763 0.458 RESID 169 (I): C 174.522 174.522 176.005 -1.483 RESID 169 (I): CA 60.279 60.279 57.534 2.745 RESID 169 (I): CB 34.647 34.647 39.474 -4.827 RESID 169 (I): H 8.349 8.349 8.521 -0.172 RESID 171 (K): N 111.335 111.335 116.754 -5.419 RESID 171 (K): C 176.638 176.638 178.931 -2.293 RESID 171 (K): CA 57.538 57.538 59.435 -1.897 RESID 171 (K): CB 31.967 31.967 31.600 0.367 RESID 171 (K): H 8.198 8.198 8.593 -0.395 RESID 172 (K): N 116.411 116.411 116.828 -0.417 RESID 172 (K): C 175.331 175.331 175.980 -0.649 RESID 172 (K): CA 54.001 54.001 54.836 -0.835 RESID 172 (K): CB 31.818 31.818 33.344 -1.526 RESID 172 (K): H 7.843 7.843 7.419 0.424 RESID 173 (R): N 120.490 120.490 119.285 1.205 RESID 173 (R): C 172.830 172.830 174.900 -2.070 RESID 173 (R): CA 57.175 57.175 57.079 0.096 RESID 173 (R): CB 28.829 28.829 29.217 -0.388 RESID 173 (R): H 6.917 6.917 7.648 -0.731 N HA C CA CB H RESID 3 (T): -1.674 ----- 0.043 0.044 0.533 0.439 RESID 4 (L): -2.359 ----- -0.172 -0.279 -2.394 -0.058 RESID 5 (I): 0.025 ----- 0.392 -0.943 -0.324 -0.038 RESID 6 (Q): -0.430 ----- 0.305 -0.781 0.048 0.159 RESID 7 (G): -0.266 ----- -1.563 -0.251 ----- 0.579 RESID 8 (K): -1.708 ----- 1.303 1.840 -0.780 1.198 RESID 9 (K): -1.706 ----- ----- -0.523 -0.899 0.202 RESID 10 (I): 3.930 ----- 0.299 -0.268 -1.148 -0.300 RESID 11 (V): -2.440 ----- -1.465 0.765 -1.039 0.443 RESID 12 (N): -0.593 ----- -0.182 -0.417 -1.033 0.153 RESID 13 (H): -1.162 ----- -0.522 -0.878 -0.439 0.081 RESID 14 (L): -4.259 ----- 0.481 -1.102 -0.733 -0.584 RESID 15 (R): -1.874 ----- -1.399 1.620 -0.238 -0.261 RESID 16 (S): -5.854 ----- 0.240 -2.592 -1.382 -0.747 RESID 17 (R): 0.348 ----- -1.646 1.400 1.654 0.260 RESID 18 (L): 1.579 ----- 0.515 -0.370 0.205 1.267 RESID 19 (A): 4.418 ----- -1.427 -1.113 1.295 1.135 RESID 20 (F): -1.618 ----- 0.015 -1.314 -0.585 0.552 RESID 21 (E): -0.659 ----- 0.326 0.445 -3.116 -1.375 RESID 22 (Y): -2.704 ----- -0.450 -1.066 -0.655 -0.013 RESID 23 (N): -0.013 ----- 0.601 -0.185 -1.268 -0.161 RESID 24 (G): -0.604 ----- -0.964 -0.099 ----- 0.202 RESID 25 (Q): -1.445 ----- -1.414 -1.308 0.865 -0.299 RESID 26 (L): 1.518 ----- -0.883 -0.085 -2.881 0.176 RESID 27 (I): 4.981 ----- 1.120 -0.974 -4.081 0.102 RESID 28 (K): -0.959 ----- 1.047 1.096 -1.352 0.182 RESID 29 (I): 7.316 ----- 1.002 0.810 -3.174 0.318 RESID 30 (L): 11.987 ----- 0.774 1.579 -4.406 0.788 RESID 31 (S): -0.152 ----- 0.671 -0.926 -0.505 -0.026 RESID 32 (K): -6.288 ----- -1.087 -1.060 -1.969 -0.072 RESID 33 (N): 2.846 ----- -1.265 -0.958 -1.847 -0.012 RESID 34 (I): -1.468 ----- 0.425 0.614 -2.828 -0.050 RESID 35 (V): 1.508 ----- 1.217 0.027 -0.869 0.537 RESID 36 (A): -1.041 ----- 0.924 0.685 -1.799 0.533 RESID 37 (V): -5.691 ----- -0.373 -1.404 -2.990 0.267 RESID 38 (G): -0.927 ----- -1.710 0.447 ----- 0.359 RESID 39 (S): -0.404 ----- -1.801 -2.181 -1.828 0.930 RESID 40 (L): -2.609 ----- 2.664 1.315 0.377 -0.997 RESID 41 (R): 3.902 ----- -0.119 2.714 -1.812 -0.641 RESID 42 (R): -6.713 ----- -2.508 0.887 -2.683 -0.697 RESID 43 (E): -2.443 ----- 1.120 -0.925 -2.272 -0.102 RESID 44 (E): -1.589 ----- -1.957 -0.976 -1.742 -0.449 RESID 45 (K): -7.325 ----- 1.541 0.439 -0.820 -0.584 RESID 46 (M): -3.008 ----- -0.323 -1.997 -0.461 0.317 RESID 47 (L): -0.802 ----- 1.221 -0.990 -0.988 0.645 RESID 48 (N): 1.392 ----- -0.192 1.715 -2.111 0.359 RESID 49 (D): -3.087 ----- -0.498 -1.755 -3.631 -0.117 RESID 50 (V): 0.532 ----- -2.265 0.584 -1.405 0.358 RESID 51 (D): -1.402 ----- -1.257 -0.018 -0.340 0.733 RESID 52 (L): -0.738 ----- -0.845 -1.837 -2.224 1.169 RESID 53 (L): -2.775 ----- -1.519 -1.236 -0.539 0.069 RESID 54 (I): 1.825 ----- -0.089 -1.266 -1.955 0.221 RESID 55 (I): -2.052 ----- 0.426 -2.468 -5.670 1.292 RESID 56 (V): 3.418 ----- 1.900 0.132 -0.819 0.302 RESID 58 (E): -5.386 ----- -0.563 -1.072 0.576 -1.460 RESID 59 (K): 4.328 ----- 3.427 3.077 -0.836 0.554 RESID 60 (K): 0.956 ----- 0.200 2.099 -2.385 1.810 RESID 61 (L): -6.907 ----- 0.123 -2.477 -0.665 -0.122 RESID 62 (L): 1.391 ----- -0.137 0.315 -1.117 0.417 RESID 63 (K): -1.886 ----- -2.259 0.631 -1.830 -0.274 RESID 64 (H): -4.955 ----- -0.708 -1.676 1.603 0.031 RESID 65 (V): 1.168 ----- -2.110 2.695 -1.594 -0.229 RESID 66 (L): -5.314 ----- ----- -0.289 -3.463 1.016 RESID 68 (N): -6.786 ----- 1.617 -2.277 -0.266 -1.166 RESID 69 (I): -2.631 ----- ----- -0.425 -1.770 -1.107 RESID 70 (R): 0.145 ----- 1.011 -1.404 2.176 0.625 RESID 71 (I): -0.250 ----- -0.986 -0.776 -1.399 -0.160 RESID 72 (K): 3.736 ----- 0.895 1.607 -0.915 0.016 RESID 73 (G): -0.378 ----- -0.414 0.753 ----- 0.244 RESID 74 (L): 0.903 ----- 0.223 0.887 -0.814 0.084 RESID 75 (S): 1.464 ----- 0.292 -0.203 0.348 0.547 RESID 76 (F): -3.187 ----- -0.714 0.162 0.410 0.493 RESID 77 (S): -2.495 ----- 0.045 -0.682 -0.401 0.581 RESID 78 (V): -3.454 ----- 0.284 -0.492 0.214 0.221 RESID 79 (K): 0.457 ----- 1.814 3.132 -3.284 0.425 RESID 80 (V): -11.546 ----- ----- -1.790 -0.156 -0.959 RESID 81 (C): -3.989 ----- -1.855 1.953 -2.703 1.349 RESID 82 (G): 3.199 ----- -2.710 -2.299 ----- -0.039 RESID 83 (E): -6.685 ----- 1.864 0.136 -0.390 -0.218 RESID 84 (R): -0.080 ----- 1.508 -1.007 0.367 1.438 RESID 85 (K): 4.377 ----- -2.508 -1.458 -0.323 0.776 RESID 86 (C): 7.870 ----- -0.919 -1.891 -0.812 0.845 RESID 87 (V): 4.018 ----- -0.478 0.366 -1.031 0.157 RESID 88 (L): -1.516 ----- 0.419 -1.525 -2.281 0.285 RESID 89 (F): -6.426 ----- 3.277 0.533 -1.919 0.530 RESID 90 (I): -2.940 ----- -0.331 -0.505 -0.521 1.006 RESID 91 (E): -2.578 ----- 0.940 -0.369 -3.220 0.130 RESID 92 (W): 3.301 ----- -0.064 -0.309 -0.347 1.327 RESID 93 (E): 5.887 ----- -0.051 -1.170 -1.848 -0.228 RESID 94 (K): -4.631 ----- -0.208 0.456 -2.138 0.058 RESID 95 (K): 2.264 ----- 0.227 -0.638 -1.426 0.320 RESID 96 (T): 2.885 ----- 1.118 0.427 -1.074 0.204 RESID 97 (Y): -1.351 ----- -1.474 0.058 -0.995 0.122 RESID 98 (Q): 3.446 ----- -1.511 0.122 -2.623 0.083 RESID 99 (L): 3.753 ----- -1.912 -1.153 -0.492 -0.053 RESID 100 (D): -2.291 ----- -2.058 -3.366 -5.834 0.727 RESID 101 (L): -0.774 ----- -1.106 -1.542 0.506 0.645 RESID 102 (F): -1.484 ----- 0.467 -1.964 1.576 -0.724 RESID 103 (T): -12.072 ----- 0.937 -3.095 1.498 -0.613 RESID 104 (A): -5.938 ----- 0.839 -0.408 0.441 -0.038 RESID 105 (L): 1.106 ----- 0.671 -0.975 -1.685 -0.299 RESID 106 (A): 0.037 ----- 2.137 1.264 -1.256 -0.132 RESID 107 (E): 0.046 ----- 1.001 0.570 -0.663 1.026 RESID 108 (E): -3.503 ----- 0.711 -0.360 1.405 0.219 RESID 109 (K): -2.501 ----- -4.026 0.488 0.449 0.380 RESID 111 (Y): -4.523 ----- 1.832 -1.302 -1.175 -1.676 RESID 112 (A): 2.196 ----- -0.102 -0.254 0.262 -0.185 RESID 113 (I): -0.588 ----- 0.575 2.760 0.817 0.673 RESID 114 (F): 0.427 ----- 0.739 -1.730 0.562 -0.375 RESID 115 (H): -1.817 ----- -1.690 -0.605 0.975 -0.366 RESID 116 (F): -10.691 ----- 0.898 0.950 -1.649 0.515 RESID 117 (T): 3.180 ----- -0.705 4.623 -0.308 0.077 RESID 118 (G): -6.231 ----- 5.655 2.088 ----- -0.469 RESID 120 (V): -3.644 ----- -0.662 2.433 -1.740 -0.036 RESID 121 (S): -3.519 ----- -0.624 -0.396 -2.447 0.129 RESID 122 (Y): -0.555 ----- -2.608 -2.023 -0.482 -1.257 RESID 123 (L): -5.868 ----- -0.158 -1.433 -0.402 -1.104 RESID 124 (I): -3.447 ----- -0.672 -0.687 -1.075 0.227 RESID 125 (R): -4.377 ----- -0.081 -0.354 -2.206 -0.616 RESID 126 (I): 6.215 ----- 0.440 -3.219 -3.194 -0.434 RESID 127 (R): -3.422 ----- 1.242 2.185 -1.591 -0.008 RESID 128 (A): 0.364 ----- 1.263 0.761 0.019 0.485 RESID 129 (A): -0.069 ----- 2.158 0.988 -2.120 0.225 RESID 130 (L): -2.631 ----- 0.579 -1.089 -1.291 0.149 RESID 131 (K): 4.715 ----- 2.238 -0.186 0.170 1.071 RESID 132 (K): 1.101 ----- -0.488 -0.602 -0.282 -0.470 RESID 133 (K): 0.229 ----- -1.100 -0.640 -0.535 0.144 RESID 134 (N): -5.221 ----- 0.372 0.570 -1.220 -0.342 RESID 135 (Y): -2.486 ----- 0.938 0.650 -1.395 0.023 RESID 136 (K): -2.992 ----- -0.143 0.258 -1.379 0.200 RESID 137 (L): 2.140 ----- -1.562 -1.267 0.923 0.141 RESID 140 (Y): 7.417 ----- -0.827 -0.850 -1.647 1.456 RESID 141 (G): -1.700 ----- 9.715 -0.648 ----- -0.106 RESID 142 (L): -3.099 ----- -1.645 -0.473 1.448 -0.540 RESID 143 (F): -2.974 ----- -0.221 -1.515 2.168 -0.083 RESID 144 (K): -3.767 ----- 0.356 1.056 0.165 -0.066 RESID 145 (N): 0.625 ----- -0.174 0.916 -1.456 0.319 RESID 146 (Q): -3.107 ----- 0.010 -0.728 -1.372 0.270 RESID 147 (T): 0.417 ----- 0.002 -0.355 0.097 0.487 RESID 148 (L): -0.672 ----- 1.164 -0.064 -1.043 -0.070 RESID 149 (V): 1.631 ----- 0.998 0.313 -3.065 0.717 RESID 151 (L): 8.755 ----- 0.869 0.914 1.218 -0.045 RESID 152 (K): 5.293 ----- -0.324 -1.760 -3.440 0.266 RESID 153 (I): -2.514 ----- 2.042 -0.971 1.388 -0.117 RESID 154 (T): -3.571 ----- 0.557 0.377 -0.545 -0.040 RESID 155 (T): -6.168 ----- -0.125 -1.719 0.497 -0.310 RESID 156 (E): -0.610 ----- -0.751 -2.142 -0.783 0.427 RESID 157 (K): 1.662 ----- -0.524 1.423 -0.414 -0.166 RESID 158 (E): -4.279 ----- 0.590 -0.430 -0.677 -0.029 RESID 159 (L): -2.422 ----- -2.171 -5.058 -2.430 -0.513 RESID 160 (I): 3.702 ----- -0.026 0.518 0.400 0.206 RESID 161 (K): -2.315 ----- 2.287 1.535 -1.041 -0.021 RESID 162 (E): 0.722 ----- 0.848 -0.458 -1.722 0.581 RESID 163 (L): -0.585 ----- -0.880 -0.435 -1.511 0.008 RESID 164 (G): -1.098 ----- 0.104 -0.490 ----- 0.003 RESID 165 (F): -1.527 ----- 0.081 -0.741 -0.562 -1.027 RESID 166 (T): 4.412 ----- 1.829 3.381 -2.028 1.456 RESID 167 (Y): 5.000 ----- -1.793 1.963 -2.609 0.590 RESID 168 (R): 1.369 ----- 0.690 -1.313 -2.383 -1.646 RESID 169 (I): 0.458 ----- -1.483 2.745 -4.827 -0.172 RESID 171 (K): -5.419 ----- -2.293 -1.897 0.367 -0.395 RESID 172 (K): -0.417 ----- -0.649 -0.835 -1.526 0.424 RESID 173 (R): 1.205 ----- -2.070 0.096 -0.388 -0.731 DATA CS_STAT_INFO N RMS: 3.792 ppm Count: 164 Average Difference: 0.811 +/- 3.716 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: 1.546 ppm Count: 160 Average Difference: -0.011 +/- 1.551 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 164 Average Difference: 0.220 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 156 Average Difference: 1.055 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 164 Average Difference: -0.115 +/- 0.621 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 112.791 7.146 RESID 2 (L): C 175.307 175.307 174.878 0.429 RESID 2 (L): CA 54.292 54.292 54.354 -0.062 RESID 2 (L): CB 42.684 42.684 44.083 -1.399 RESID 2 (L): H 9.251 9.251 8.433 0.818 RESID 3 (T): N 111.335 111.335 109.880 1.455 RESID 3 (T): C 175.854 175.854 175.070 0.784 RESID 3 (T): CA 60.540 60.540 60.292 0.248 RESID 3 (T): CB 70.782 70.782 71.400 -0.618 RESID 3 (T): H 8.677 8.677 8.070 0.607 RESID 4 (L): N 120.988 120.988 123.200 -2.212 RESID 4 (L): C 178.391 178.391 178.203 0.188 RESID 4 (L): CA 58.064 58.064 58.388 -0.324 RESID 4 (L): CB 39.261 39.261 42.146 -2.885 RESID 4 (L): H 7.746 7.746 7.978 -0.232 RESID 5 (I): N 114.236 114.236 115.354 -1.118 RESID 5 (I): C 178.339 178.339 177.943 0.396 RESID 5 (I): CA 63.582 63.582 64.680 -1.098 RESID 5 (I): CB 36.799 36.799 37.009 -0.210 RESID 5 (I): H 7.821 7.821 7.808 0.013 RESID 6 (Q): N 120.399 120.399 121.454 -1.055 RESID 6 (Q): C 178.783 178.783 178.360 0.423 RESID 6 (Q): CA 58.220 58.220 59.662 -1.442 RESID 6 (Q): CB 28.115 28.115 27.901 0.214 RESID 6 (Q): H 7.810 7.810 7.882 -0.072 RESID 7 (G): N 106.277 106.277 106.050 0.227 RESID 7 (G): C 174.554 174.554 176.118 -1.564 RESID 7 (G): CA 46.934 46.934 47.023 -0.089 RESID 7 (G): H 8.733 8.733 7.973 0.760 RESID 8 (K): N 119.991 119.991 121.899 -1.908 RESID 8 (K): C 179.433 179.433 178.170 1.263 RESID 8 (K): CA 59.892 59.892 58.235 1.657 RESID 8 (K): CB 31.332 31.332 32.082 -0.750 RESID 8 (K): H 8.688 8.688 7.517 1.171 RESID 9 (K): N 119.175 119.175 120.644 -1.469 RESID 9 (K): CA 59.382 59.382 60.004 -0.622 RESID 9 (K): CB 31.435 31.435 32.386 -0.951 RESID 9 (K): H 8.015 8.015 7.827 0.188 RESID 10 (I): N 120.308 120.308 116.695 3.613 RESID 10 (I): C 177.766 177.766 177.534 0.232 RESID 10 (I): CA 64.676 64.676 65.018 -0.342 RESID 10 (I): CB 36.313 36.313 37.442 -1.129 RESID 10 (I): H 7.967 7.967 8.116 -0.149 RESID 11 (V): N 119.130 119.130 121.105 -1.975 RESID 11 (V): C 176.606 176.606 178.142 -1.536 RESID 11 (V): CA 67.640 67.640 66.650 0.990 RESID 11 (V): CB 30.209 30.209 30.621 -0.412 RESID 11 (V): H 8.128 8.128 7.883 0.245 RESID 12 (N): N 115.822 115.822 117.345 -1.523 RESID 12 (N): C 177.375 177.375 177.165 0.210 RESID 12 (N): CA 55.970 55.970 56.389 -0.419 RESID 12 (N): CB 37.563 37.563 38.690 -1.127 RESID 12 (N): H 8.203 8.203 7.949 0.254 RESID 13 (H): N 117.659 117.659 119.098 -1.439 RESID 13 (H): C 177.287 177.287 178.245 -0.958 RESID 13 (H): CA 58.687 58.687 59.593 -0.906 RESID 13 (H): CB 30.021 30.021 30.411 -0.390 RESID 13 (H): H 7.861 7.861 7.756 0.105 RESID 14 (L): N 115.595 115.595 119.515 -3.920 RESID 14 (L): C 179.092 179.092 178.697 0.395 RESID 14 (L): CA 56.641 56.641 57.561 -0.920 RESID 14 (L): CB 41.020 41.020 41.513 -0.493 RESID 14 (L): H 8.376 8.376 9.010 -0.634 RESID 15 (R): N 115.006 115.006 117.536 -2.530 RESID 15 (R): C 176.265 176.265 176.847 -0.582 RESID 15 (R): CA 59.884 59.884 58.977 0.907 RESID 15 (R): CB 29.072 29.072 29.832 -0.760 RESID 15 (R): H 8.074 8.074 8.373 -0.299 RESID 16 (S): N 107.778 107.778 111.793 -4.015 RESID 16 (S): C 176.009 176.009 174.796 1.213 RESID 16 (S): CA 57.244 57.244 58.231 -0.987 RESID 16 (S): CB 63.525 63.525 65.211 -1.686 RESID 16 (S): H 7.136 7.136 7.852 -0.716 RESID 17 (R): N 121.532 121.532 122.961 -1.429 RESID 17 (R): C 174.482 174.482 175.713 -1.231 RESID 17 (R): CA 56.322 56.322 55.345 0.977 RESID 17 (R): CB 31.830 31.830 30.653 1.177 RESID 17 (R): H 7.913 7.913 7.535 0.378 RESID 18 (L): N 121.305 121.305 119.981 1.324 RESID 18 (L): C 176.283 176.283 175.291 0.992 RESID 18 (L): CA 54.698 54.698 55.593 -0.895 RESID 18 (L): CB 43.055 43.055 43.309 -0.254 RESID 18 (L): H 8.812 8.812 7.611 1.201 RESID 19 (A): N 125.293 125.293 122.197 3.096 RESID 19 (A): C 173.780 173.780 175.203 -1.423 RESID 19 (A): CA 50.802 50.802 51.657 -0.855 RESID 19 (A): CB 22.853 22.853 21.780 1.073 RESID 19 (A): H 8.790 8.790 7.757 1.033 RESID 20 (F): N 113.117 113.117 115.139 -2.022 RESID 20 (F): C 172.708 172.708 173.162 -0.454 RESID 20 (F): CA 55.598 55.598 56.539 -0.941 RESID 20 (F): CB 41.725 41.725 41.236 0.489 RESID 20 (F): H 8.925 8.925 8.682 0.243 RESID 21 (E): N 121.532 121.532 119.276 2.256 RESID 21 (E): C 174.830 174.830 175.194 -0.364 RESID 21 (E): CA 54.963 54.963 55.518 -0.555 RESID 21 (E): CB 30.343 30.343 32.950 -2.607 RESID 21 (E): H 7.972 7.972 9.270 -1.298 RESID 22 (Y): N 125.339 125.339 120.114 5.225 RESID 22 (Y): C 174.864 174.864 174.394 0.470 RESID 22 (Y): CA 55.288 55.288 58.525 -3.237 RESID 22 (Y): CB 39.859 39.859 40.100 -0.241 RESID 22 (Y): H 9.016 9.016 8.367 0.649 RESID 23 (N): N 127.024 127.024 126.082 0.942 RESID 23 (N): C 175.410 175.410 175.435 -0.025 RESID 23 (N): CA 53.054 53.054 53.980 -0.926 RESID 23 (N): CB 36.261 36.261 37.539 -1.278 RESID 23 (N): H 9.181 9.181 9.148 0.033 RESID 24 (G): N 102.755 102.755 102.047 0.708 RESID 24 (G): C 173.626 173.626 174.744 -1.118 RESID 24 (G): CA 44.935 44.935 45.058 -0.123 RESID 24 (G): H 8.666 8.666 8.445 0.221 RESID 25 (Q): N 118.722 118.722 120.733 -2.011 RESID 25 (Q): C 173.657 173.657 174.995 -1.338 RESID 25 (Q): CA 53.233 53.233 55.017 -1.784 RESID 25 (Q): CB 30.805 30.805 30.556 0.249 RESID 25 (Q): H 7.708 7.708 7.999 -0.291 RESID 26 (L): N 123.526 123.526 120.687 2.839 RESID 26 (L): C 175.842 175.842 176.241 -0.399 RESID 26 (L): CA 53.986 53.986 53.759 0.227 RESID 26 (L): CB 40.807 40.807 43.793 -2.986 RESID 26 (L): H 8.543 8.543 8.348 0.195 RESID 27 (I): N 129.462 129.462 123.977 5.485 RESID 27 (I): C 175.085 175.085 174.190 0.895 RESID 27 (I): CA 58.973 58.973 58.483 0.490 RESID 27 (I): CB 35.552 35.552 38.380 -2.828 RESID 27 (I): H 8.989 8.989 8.974 0.015 RESID 28 (K): N 125.157 125.157 126.429 -1.272 RESID 28 (K): C 176.725 176.725 175.420 1.305 RESID 28 (K): CA 56.810 56.810 55.513 1.297 RESID 28 (K): CB 31.817 31.817 33.397 -1.580 RESID 28 (K): H 8.311 8.311 8.280 0.031 RESID 29 (I): N 125.565 125.565 116.587 8.978 RESID 29 (I): C 175.685 175.685 173.633 2.052 RESID 29 (I): CA 60.405 60.405 59.710 0.695 RESID 29 (I): CB 37.031 37.031 40.608 -3.577 RESID 29 (I): H 8.209 8.209 8.000 0.209 RESID 30 (L): N 127.831 127.831 119.763 8.068 RESID 30 (L): C 178.794 178.794 177.131 1.663 RESID 30 (L): CA 54.443 54.443 53.016 1.427 RESID 30 (L): CB 40.836 40.836 45.429 -4.593 RESID 30 (L): H 9.027 9.027 8.253 0.774 RESID 31 (S): N 116.864 116.864 115.473 1.391 RESID 31 (S): C 177.464 177.464 176.273 1.191 RESID 31 (S): CA 61.180 61.180 61.111 0.069 RESID 31 (S): CB 62.105 62.105 63.331 -1.226 RESID 31 (S): H 8.887 8.887 8.593 0.294 RESID 32 (K): N 114.825 114.825 119.600 -4.775 RESID 32 (K): C 176.243 176.243 175.781 0.462 RESID 32 (K): CA 57.292 57.292 56.583 0.709 RESID 32 (K): CB 30.266 30.266 30.682 -0.416 RESID 32 (K): H 8.290 8.290 8.385 -0.095 RESID 33 (N): N 117.564 117.564 113.684 3.880 RESID 33 (N): C 172.253 172.253 173.725 -1.472 RESID 33 (N): CA 52.091 52.091 53.223 -1.132 RESID 33 (N): CB 38.339 38.339 41.331 -2.991 RESID 33 (N): H 8.051 8.051 8.146 -0.095 RESID 34 (I): N 118.949 118.949 121.094 -2.145 RESID 34 (I): C 175.343 175.343 174.737 0.606 RESID 34 (I): CA 60.553 60.553 60.373 0.180 RESID 34 (I): CB 38.867 38.867 42.116 -3.249 RESID 34 (I): H 7.670 7.670 7.946 -0.276 RESID 35 (V): N 128.355 128.355 125.557 2.798 RESID 35 (V): C 175.543 175.543 174.513 1.030 RESID 35 (V): CA 60.014 60.014 60.343 -0.329 RESID 35 (V): CB 34.231 34.231 36.459 -2.228 RESID 35 (V): H 9.698 9.698 8.866 0.832 RESID 36 (A): N 129.553 129.553 131.901 -2.348 RESID 36 (A): C 177.015 177.015 176.851 0.164 RESID 36 (A): CA 52.396 52.396 51.412 0.984 RESID 36 (A): CB 17.622 17.622 18.266 -0.644 RESID 36 (A): H 8.917 8.917 8.549 0.368 RESID 37 (V): N 115.006 115.006 119.508 -4.502 RESID 37 (V): C 174.649 174.649 175.808 -1.159 RESID 37 (V): CA 59.321 59.321 59.780 -0.459 RESID 37 (V): CB 32.386 32.386 33.364 -0.978 RESID 37 (V): H 8.214 8.214 7.845 0.369 RESID 38 (G): N 109.387 109.387 107.744 1.643 RESID 38 (G): C 174.152 174.152 176.286 -2.134 RESID 38 (G): CA 45.497 45.497 45.303 0.194 RESID 38 (G): H 8.677 8.677 7.906 0.771 RESID 39 (S): N 116.776 116.776 119.287 -2.511 RESID 39 (S): C 175.129 175.129 175.810 -0.681 RESID 39 (S): CA 60.036 60.036 61.249 -1.213 RESID 39 (S): CB 61.522 61.522 63.105 -1.583 RESID 39 (S): H 9.705 9.705 8.627 1.078 RESID 40 (L): N 113.696 113.696 120.157 -6.461 RESID 40 (L): C 180.558 180.558 178.397 2.161 RESID 40 (L): CA 58.373 58.373 56.931 1.442 RESID 40 (L): CB 41.877 41.877 41.001 0.876 RESID 40 (L): H 7.311 7.311 7.862 -0.551 RESID 41 (R): N 121.162 121.162 116.654 4.508 RESID 41 (R): C 176.964 176.964 177.492 -0.528 RESID 41 (R): CA 58.451 58.451 57.195 1.256 RESID 41 (R): CB 28.205 28.205 30.397 -2.192 RESID 41 (R): H 6.999 6.999 7.490 -0.491 RESID 42 (R): N 111.109 111.109 118.579 -7.470 RESID 42 (R): C 172.564 172.564 175.848 -3.284 RESID 42 (R): CA 56.380 56.380 56.799 -0.419 RESID 42 (R): CB 28.349 28.349 30.866 -2.517 RESID 42 (R): H 7.041 7.041 7.390 -0.349 RESID 43 (E): N 111.924 111.924 116.200 -4.276 RESID 43 (E): C 176.202 176.202 174.872 1.330 RESID 43 (E): CA 56.454 56.454 57.508 -1.054 RESID 43 (E): CB 25.301 25.301 26.857 -1.556 RESID 43 (E): H 7.757 7.757 8.000 -0.243 RESID 44 (E): N 117.861 117.861 119.612 -1.751 RESID 44 (E): C 175.197 175.197 176.129 -0.932 RESID 44 (E): CA 56.128 56.128 56.290 -0.162 RESID 44 (E): CB 28.559 28.559 30.978 -2.419 RESID 44 (E): H 7.461 7.461 7.667 -0.206 RESID 45 (K): N 115.051 115.051 119.774 -4.723 RESID 45 (K): C 177.733 177.733 176.230 1.503 RESID 45 (K): CA 59.055 59.055 57.672 1.383 RESID 45 (K): CB 32.027 32.027 33.417 -1.390 RESID 45 (K): H 8.123 8.123 8.585 -0.462 RESID 46 (M): N 114.009 114.009 118.430 -4.421 RESID 46 (M): C 174.067 174.067 174.490 -0.423 RESID 46 (M): CA 52.477 52.477 54.729 -2.252 RESID 46 (M): CB 33.974 33.974 34.587 -0.614 RESID 46 (M): H 7.767 7.767 7.791 -0.024 RESID 47 (L): N 120.263 120.263 124.637 -4.374 RESID 47 (L): C 177.669 177.669 175.744 1.925 RESID 47 (L): CA 52.201 52.201 53.457 -1.256 RESID 47 (L): CB 42.908 42.908 45.578 -2.670 RESID 47 (L): H 9.481 9.481 9.001 0.480 RESID 48 (N): N 118.632 118.632 119.958 -1.326 RESID 48 (N): C 174.715 174.715 174.255 0.460 RESID 48 (N): CA 55.501 55.501 53.862 1.639 RESID 48 (N): CB 38.828 38.828 41.027 -2.199 RESID 48 (N): H 9.388 9.388 8.776 0.612 RESID 49 (D): N 115.867 115.867 116.864 -0.997 RESID 49 (D): C 174.111 174.111 174.659 -0.548 RESID 49 (D): CA 51.201 51.201 53.197 -1.996 RESID 49 (D): CB 40.077 40.077 44.990 -4.913 RESID 49 (D): H 7.670 7.670 7.950 -0.280 RESID 50 (V): N 119.185 119.185 120.300 -1.115 RESID 50 (V): C 172.333 172.333 173.911 -1.578 RESID 50 (V): CA 61.915 61.915 61.498 0.417 RESID 50 (V): CB 32.965 32.965 34.193 -1.228 RESID 50 (V): H 8.339 8.339 7.940 0.399 RESID 51 (D): N 124.704 124.704 126.390 -1.686 RESID 51 (D): C 173.725 173.725 175.071 -1.346 RESID 51 (D): CA 53.028 53.028 53.510 -0.482 RESID 51 (D): CB 43.829 43.829 43.826 0.003 RESID 51 (D): H 8.984 8.984 8.532 0.452 RESID 52 (L): N 120.943 120.943 122.667 -1.724 RESID 52 (L): C 173.045 173.045 174.450 -1.405 RESID 52 (L): CA 52.871 52.871 54.304 -1.433 RESID 52 (L): CB 44.253 44.253 46.843 -2.590 RESID 52 (L): H 9.081 9.081 8.148 0.933 RESID 53 (L): N 123.027 123.027 125.172 -2.145 RESID 53 (L): C 173.750 173.750 175.379 -1.629 RESID 53 (L): CA 52.333 52.333 53.686 -1.353 RESID 53 (L): CB 45.008 45.008 44.888 0.120 RESID 53 (L): H 9.146 9.146 9.089 0.057 RESID 54 (I): N 126.562 126.562 127.054 -0.492 RESID 54 (I): C 175.132 175.132 175.218 -0.086 RESID 54 (I): CA 58.598 58.598 60.015 -1.417 RESID 54 (I): CB 38.561 38.561 39.590 -1.029 RESID 54 (I): H 9.440 9.440 9.223 0.217 RESID 55 (I): N 126.879 126.879 128.546 -1.667 RESID 55 (I): C 175.655 175.655 175.371 0.284 RESID 55 (I): CA 57.561 57.561 60.070 -2.509 RESID 55 (I): CB 34.306 34.306 39.922 -5.616 RESID 55 (I): H 9.381 9.381 8.624 0.757 RESID 56 (V): N 128.936 128.936 124.144 4.792 RESID 56 (V): C 176.389 176.389 174.515 1.874 RESID 56 (V): CA 58.630 58.630 58.600 0.030 RESID 56 (V): CB 32.784 32.784 33.282 -0.498 RESID 56 (V): H 9.227 9.227 8.844 0.383 RESID 58 (E): N 112.423 112.423 119.232 -6.809 RESID 58 (E): C 175.946 175.946 176.409 -0.463 RESID 58 (E): CA 54.300 54.300 55.053 -0.753 RESID 58 (E): CB 32.097 32.097 31.394 0.703 RESID 58 (E): H 6.685 6.685 7.907 -1.222 RESID 59 (K): N 125.293 125.293 119.866 5.427 RESID 59 (K): C 179.248 179.248 176.241 3.007 RESID 59 (K): CA 59.774 59.774 57.051 2.723 RESID 59 (K): CB 31.077 31.077 32.319 -1.242 RESID 59 (K): H 9.108 9.108 8.583 0.525 RESID 60 (K): N 117.408 117.408 116.597 0.811 RESID 60 (K): C 177.198 177.198 177.985 -0.787 RESID 60 (K): CA 58.213 58.213 56.911 1.302 RESID 60 (K): CB 30.583 30.583 32.874 -2.291 RESID 60 (K): H 9.102 9.102 7.625 1.477 RESID 61 (L): N 114.779 114.779 121.334 -6.555 RESID 61 (L): C 178.790 178.790 178.755 0.035 RESID 61 (L): CA 55.024 55.024 57.495 -2.471 RESID 61 (L): CB 40.864 40.864 41.468 -0.604 RESID 61 (L): H 7.455 7.455 8.278 -0.823 RESID 62 (L): N 119.629 119.629 118.190 1.439 RESID 62 (L): C 177.762 177.762 177.822 -0.060 RESID 62 (L): CA 58.198 58.198 57.751 0.447 RESID 62 (L): CB 40.731 40.731 41.975 -1.244 RESID 62 (L): H 7.714 7.714 7.565 0.149 RESID 63 (K): N 112.921 112.921 116.300 -3.379 RESID 63 (K): C 175.386 175.386 177.845 -2.459 RESID 63 (K): CA 57.356 57.356 57.339 0.017 RESID 63 (K): CB 30.963 30.963 32.859 -1.896 RESID 63 (K): H 7.751 7.751 8.268 -0.517 RESID 64 (H): N 112.468 112.468 117.768 -5.300 RESID 64 (H): C 176.081 176.081 176.201 -0.120 RESID 64 (H): CA 55.769 55.769 58.211 -2.442 RESID 64 (H): CB 32.370 32.370 31.317 1.053 RESID 64 (H): H 7.697 7.697 7.892 -0.195 RESID 65 (V): N 117.499 117.499 119.220 -1.721 RESID 65 (V): C 174.301 174.301 176.911 -2.610 RESID 65 (V): CA 66.330 66.330 63.914 2.416 RESID 65 (V): CB 29.360 29.360 31.297 -1.937 RESID 65 (V): H 6.917 6.917 7.297 -0.380 RESID 66 (L): N 113.873 113.873 119.018 -5.145 RESID 66 (L): CA 57.850 57.850 57.832 0.018 RESID 66 (L): CB 36.058 36.058 39.139 -3.081 RESID 66 (L): H 9.102 9.102 7.972 1.130 RESID 68 (N): N 110.792 110.792 115.886 -5.094 RESID 68 (N): C 174.877 174.877 173.352 1.525 RESID 68 (N): CA 50.815 50.815 52.537 -1.722 RESID 68 (N): CB 40.311 40.311 41.463 -1.152 RESID 68 (N): H 7.234 7.234 8.539 -1.305 RESID 69 (I): N 122.348 122.348 125.387 -3.039 RESID 69 (I): CA 59.912 59.912 60.203 -0.291 RESID 69 (I): CB 38.038 38.038 40.044 -2.006 RESID 69 (I): H 7.428 7.428 8.746 -1.318 RESID 70 (R): N 125.701 125.701 125.554 0.147 RESID 70 (R): C 174.596 174.596 173.262 1.334 RESID 70 (R): CA 53.161 53.161 54.538 -1.377 RESID 70 (R): CB 32.453 32.453 32.164 0.289 RESID 70 (R): H 9.083 9.083 8.756 0.327 RESID 71 (I): N 118.496 118.496 119.176 -0.680 RESID 71 (I): C 175.625 175.625 175.038 0.587 RESID 71 (I): CA 59.776 59.776 59.081 0.695 RESID 71 (I): CB 37.967 37.967 40.498 -2.531 RESID 71 (I): H 7.864 7.864 7.796 0.068 RESID 72 (K): N 127.423 127.423 125.245 2.178 RESID 72 (K): C 177.659 177.659 176.936 0.723 RESID 72 (K): CA 57.428 57.428 55.459 1.969 RESID 72 (K): CB 31.374 31.374 33.694 -2.320 RESID 72 (K): H 8.720 8.720 8.788 -0.068 RESID 73 (G): N 112.604 112.604 111.452 1.152 RESID 73 (G): C 173.729 173.729 173.662 0.067 RESID 73 (G): CA 45.831 45.831 45.665 0.166 RESID 73 (G): H 8.930 8.930 8.899 0.031 RESID 74 (L): N 119.538 119.538 119.515 0.023 RESID 74 (L): C 175.802 175.802 175.634 0.168 RESID 74 (L): CA 53.661 53.661 53.590 0.071 RESID 74 (L): CB 44.053 44.053 44.951 -0.898 RESID 74 (L): H 7.547 7.547 7.764 -0.217 RESID 75 (S): N 118.994 118.994 117.075 1.919 RESID 75 (S): C 173.111 173.111 172.902 0.209 RESID 75 (S): CA 57.696 57.696 58.098 -0.402 RESID 75 (S): CB 63.073 63.073 64.078 -1.005 RESID 75 (S): H 9.076 9.076 8.844 0.232 RESID 76 (F): N 117.802 117.802 120.766 -2.964 RESID 76 (F): C 173.564 173.564 174.464 -0.900 RESID 76 (F): CA 55.409 55.409 56.131 -0.722 RESID 76 (F): CB 41.843 41.843 42.396 -0.553 RESID 76 (F): H 8.119 8.119 7.913 0.206 RESID 77 (S): N 113.918 113.918 117.559 -3.641 RESID 77 (S): C 173.194 173.194 173.464 -0.270 RESID 77 (S): CA 55.999 55.999 57.283 -1.284 RESID 77 (S): CB 65.218 65.218 65.467 -0.249 RESID 77 (S): H 8.989 8.989 8.654 0.335 RESID 78 (V): N 123.662 123.662 126.087 -2.425 RESID 78 (V): C 176.057 176.057 176.226 -0.169 RESID 78 (V): CA 62.091 62.091 62.300 -0.209 RESID 78 (V): CB 32.294 32.294 31.595 0.699 RESID 78 (V): H 8.995 8.995 8.907 0.088 RESID 79 (K): N 129.417 129.417 128.509 0.908 RESID 79 (K): C 176.436 176.436 174.607 1.829 RESID 79 (K): CA 57.652 57.652 54.753 2.899 RESID 79 (K): CB 32.473 32.473 36.788 -4.315 RESID 79 (K): H 9.425 9.425 8.972 0.453 RESID 80 (V): N 108.616 108.616 121.403 -12.787 RESID 80 (V): CA 59.097 59.097 61.571 -2.474 RESID 80 (V): CB 34.082 34.082 33.413 0.668 RESID 80 (V): H 7.380 7.380 8.505 -1.125 RESID 81 (C): N 123.254 123.254 129.075 -5.821 RESID 81 (C): C 172.053 172.053 173.951 -1.898 RESID 81 (C): CA 59.739 59.739 57.630 2.110 RESID 81 (C): CB 27.332 27.332 28.657 -1.325 RESID 81 (C): H 9.759 9.759 8.452 1.307 RESID 82 (G): N 118.450 118.450 116.476 1.974 RESID 82 (G): C 171.814 171.814 174.430 -2.616 RESID 82 (G): CA 44.353 44.353 45.881 -1.528 RESID 82 (G): H 8.537 8.537 8.496 0.041 RESID 83 (E): N 113.964 113.964 121.142 -7.178 RESID 83 (E): C 179.320 179.320 177.685 1.635 RESID 83 (E): CA 57.675 57.675 58.239 -0.564 RESID 83 (E): CB 29.907 29.907 29.805 0.102 RESID 83 (E): H 8.473 8.473 8.707 -0.234 RESID 84 (R): N 117.544 117.544 116.898 0.646 RESID 84 (R): C 177.252 177.252 176.146 1.106 RESID 84 (R): CA 54.504 54.504 55.611 -1.107 RESID 84 (R): CB 31.546 31.546 31.019 0.527 RESID 84 (R): H 9.760 9.760 8.364 1.396 RESID 85 (K): N 124.160 124.160 119.672 4.488 RESID 85 (K): C 173.379 173.379 175.493 -2.114 RESID 85 (K): CA 55.232 55.232 55.928 -0.697 RESID 85 (K): CB 34.212 34.212 34.073 0.139 RESID 85 (K): H 8.494 8.494 7.763 0.731 RESID 86 (C): N 126.472 126.472 119.296 7.176 RESID 86 (C): C 171.935 171.935 172.600 -0.665 RESID 86 (C): CA 55.878 55.878 57.044 -1.166 RESID 86 (C): CB 30.304 30.304 30.215 0.089 RESID 86 (C): H 9.221 9.221 8.476 0.745 RESID 87 (V): N 126.426 126.426 125.920 0.506 RESID 87 (V): C 173.760 173.760 173.035 0.725 RESID 87 (V): CA 61.333 61.333 59.805 1.528 RESID 87 (V): CB 33.338 33.338 35.503 -2.165 RESID 87 (V): H 8.623 8.623 8.885 -0.262 RESID 88 (L): N 125.701 125.701 127.116 -1.415 RESID 88 (L): C 175.424 175.424 175.271 0.153 RESID 88 (L): CA 52.085 52.085 53.382 -1.296 RESID 88 (L): CB 44.544 44.544 46.639 -2.095 RESID 88 (L): H 9.592 9.592 9.123 0.469 RESID 89 (F): N 118.314 118.314 122.679 -4.365 RESID 89 (F): C 177.068 177.068 175.967 1.101 RESID 89 (F): CA 55.875 55.875 57.015 -1.140 RESID 89 (F): CB 38.837 38.837 38.991 -0.154 RESID 89 (F): H 8.979 8.979 9.282 -0.303 RESID 90 (I): N 119.039 119.039 118.698 0.341 RESID 90 (I): C 173.692 173.692 174.745 -1.053 RESID 90 (I): CA 58.672 58.672 59.826 -1.154 RESID 90 (I): CB 40.183 40.183 40.208 -0.025 RESID 90 (I): H 9.447 9.447 8.468 0.979 RESID 91 (E): N 122.801 122.801 125.457 -2.656 RESID 91 (E): C 175.565 175.565 174.491 1.074 RESID 91 (E): CA 54.465 54.465 55.146 -0.681 RESID 91 (E): CB 29.662 29.662 33.417 -3.756 RESID 91 (E): H 8.360 8.360 8.803 -0.443 RESID 92 (W): N 126.018 126.018 122.319 3.699 RESID 92 (W): C 175.070 175.070 175.080 -0.010 RESID 92 (W): CA 56.190 56.190 56.731 -0.541 RESID 92 (W): CB 30.582 30.582 30.963 -0.381 RESID 92 (W): H 9.425 9.425 8.354 1.071 RESID 93 (E): N 126.381 126.381 120.606 5.775 RESID 93 (E): C 175.637 175.637 175.633 0.004 RESID 93 (E): CA 56.769 56.769 57.893 -1.124 RESID 93 (E): CB 25.944 25.944 28.041 -2.097 RESID 93 (E): H 8.914 8.914 9.228 -0.314 RESID 94 (K): N 107.891 107.891 111.456 -3.565 RESID 94 (K): C 175.359 175.359 175.672 -0.313 RESID 94 (K): CA 57.429 57.429 57.036 0.393 RESID 94 (K): CB 28.642 28.642 30.968 -2.326 RESID 94 (K): H 8.634 8.634 8.465 0.169 RESID 95 (K): N 120.490 120.490 118.597 1.893 RESID 95 (K): C 174.369 174.369 174.174 0.195 RESID 95 (K): CA 54.353 54.353 54.202 0.151 RESID 95 (K): CB 34.463 34.463 35.639 -1.176 RESID 95 (K): H 7.924 7.924 7.699 0.225 RESID 96 (T): N 115.278 115.278 113.677 1.601 RESID 96 (T): C 174.317 174.317 173.176 1.141 RESID 96 (T): CA 61.203 61.203 60.427 0.776 RESID 96 (T): CB 69.348 69.348 69.460 -0.112 RESID 96 (T): H 7.967 7.967 7.894 0.073 RESID 97 (Y): N 123.254 123.254 125.286 -2.032 RESID 97 (Y): C 173.320 173.320 174.452 -1.132 RESID 97 (Y): CA 55.884 55.884 56.328 -0.444 RESID 97 (Y): CB 41.136 41.136 41.279 -0.143 RESID 97 (Y): H 9.232 9.232 9.077 0.155 RESID 98 (Q): N 122.574 122.574 118.516 4.058 RESID 98 (Q): C 172.781 172.781 174.376 -1.595 RESID 98 (Q): CA 55.171 55.171 54.941 0.230 RESID 98 (Q): CB 28.399 28.399 31.003 -2.604 RESID 98 (Q): H 9.000 9.000 8.660 0.340 RESID 99 (L): N 130.218 130.218 125.202 5.016 RESID 99 (L): C 172.806 172.806 174.415 -1.609 RESID 99 (L): CA 52.050 52.050 53.488 -1.438 RESID 99 (L): CB 44.752 44.752 45.239 -0.487 RESID 99 (L): H 9.246 9.246 9.020 0.226 RESID 100 (D): N 124.931 124.931 127.049 -2.118 RESID 100 (D): C 172.626 172.626 174.135 -1.509 RESID 100 (D): CA 50.430 50.430 53.274 -2.844 RESID 100 (D): CB 37.328 37.328 41.985 -4.657 RESID 100 (D): H 9.253 9.253 8.442 0.811 RESID 101 (L): N 119.402 119.402 122.718 -3.316 RESID 101 (L): C 173.869 173.869 175.252 -1.383 RESID 101 (L): CA 51.655 51.655 53.919 -2.264 RESID 101 (L): CB 44.166 44.166 43.486 0.680 RESID 101 (L): H 8.726 8.726 7.863 0.863 RESID 102 (F): N 117.952 117.952 119.267 -1.315 RESID 102 (F): C 175.853 175.853 174.917 0.936 RESID 102 (F): CA 53.282 53.282 56.068 -2.786 RESID 102 (F): CB 41.824 41.824 40.909 0.915 RESID 102 (F): H 8.236 8.236 8.908 -0.672 RESID 103 (T): N 106.853 106.853 119.084 -12.231 RESID 103 (T): C 175.154 175.154 174.056 1.098 RESID 103 (T): CA 57.685 57.685 60.548 -2.863 RESID 103 (T): CB 71.037 71.037 68.983 2.054 RESID 103 (T): H 7.917 7.917 8.747 -0.830 RESID 104 (A): N 122.348 122.348 129.361 -7.013 RESID 104 (A): C 175.947 175.947 174.895 1.052 RESID 104 (A): CA 49.807 49.807 50.209 -0.402 RESID 104 (A): CB 22.428 22.428 22.723 -0.295 RESID 104 (A): H 8.930 8.930 8.850 0.080 RESID 105 (L): N 119.855 119.855 119.641 0.214 RESID 105 (L): C 179.628 179.628 178.886 0.742 RESID 105 (L): CA 53.123 53.123 54.609 -1.486 RESID 105 (L): CB 41.334 41.334 43.331 -1.997 RESID 105 (L): H 8.316 8.316 8.992 -0.676 RESID 106 (A): N 123.662 123.662 125.273 -1.611 RESID 106 (A): C 181.056 181.056 179.084 1.972 RESID 106 (A): CA 56.349 56.349 55.218 1.131 RESID 106 (A): CB 17.315 17.315 18.475 -1.160 RESID 106 (A): H 8.306 8.306 8.384 -0.078 RESID 107 (E): N 114.825 114.825 115.884 -1.059 RESID 107 (E): C 177.854 177.854 176.540 1.314 RESID 107 (E): CA 58.386 58.386 58.001 0.385 RESID 107 (E): CB 27.844 27.844 28.728 -0.884 RESID 107 (E): H 9.754 9.754 8.847 0.907 RESID 108 (E): N 115.097 115.097 117.309 -2.212 RESID 108 (E): C 178.001 178.001 177.233 0.768 RESID 108 (E): CA 54.926 54.926 56.144 -1.218 RESID 108 (E): CB 30.001 30.001 29.751 0.250 RESID 108 (E): H 7.859 7.859 7.629 0.230 RESID 109 (K): N 118.360 118.360 122.301 -3.941 RESID 109 (K): C 172.691 172.691 176.281 -3.590 RESID 109 (K): CA 62.902 62.902 61.577 1.325 RESID 109 (K): CB 30.541 30.541 30.310 0.231 RESID 109 (K): H 7.660 7.660 7.289 0.371 RESID 111 (Y): N 114.054 114.054 118.254 -4.200 RESID 111 (Y): C 179.764 179.764 178.034 1.730 RESID 111 (Y): CA 58.998 58.998 59.554 -0.556 RESID 111 (Y): CB 35.956 35.956 36.969 -1.013 RESID 111 (Y): H 6.583 6.583 7.760 -1.177 RESID 112 (A): N 124.749 124.749 122.475 2.274 RESID 112 (A): C 179.430 179.430 179.613 -0.183 RESID 112 (A): CA 54.969 54.969 55.228 -0.259 RESID 112 (A): CB 18.812 18.812 18.710 0.102 RESID 112 (A): H 8.753 8.753 8.714 0.039 RESID 113 (I): N 119.130 119.130 119.707 -0.577 RESID 113 (I): C 178.646 178.646 178.520 0.126 RESID 113 (I): CA 66.401 66.401 64.465 1.936 RESID 113 (I): CB 37.237 37.237 36.628 0.609 RESID 113 (I): H 8.946 8.946 8.780 0.166 RESID 114 (F): N 121.758 121.758 121.163 0.595 RESID 114 (F): C 177.954 177.954 177.448 0.506 RESID 114 (F): CA 59.777 59.777 61.243 -1.466 RESID 114 (F): CB 39.064 39.064 38.574 0.490 RESID 114 (F): H 7.940 7.940 8.258 -0.318 RESID 115 (H): N 116.547 116.547 119.156 -2.609 RESID 115 (H): C 176.161 176.161 176.552 -0.391 RESID 115 (H): CA 59.119 59.119 59.583 -0.464 RESID 115 (H): CB 31.067 31.067 29.553 1.514 RESID 115 (H): H 7.767 7.767 8.091 -0.324 RESID 116 (F): N 109.387 109.387 113.380 -3.993 RESID 116 (F): C 177.282 177.282 176.893 0.389 RESID 116 (F): CA 61.434 61.434 59.740 1.694 RESID 116 (F): CB 37.255 37.255 39.400 -2.145 RESID 116 (F): H 8.989 8.989 8.174 0.815 RESID 117 (T): N 116.864 116.864 114.576 2.288 RESID 117 (T): C 172.889 172.889 175.174 -2.285 RESID 117 (T): CA 66.997 66.997 64.931 2.066 RESID 117 (T): CB 67.948 67.948 69.501 -1.553 RESID 117 (T): H 7.988 7.988 8.070 -0.082 RESID 118 (G): N 103.320 103.320 108.966 -5.646 RESID 118 (G): C 176.912 176.912 171.596 5.316 RESID 118 (G): CA 44.182 44.182 43.032 1.150 RESID 118 (G): H 6.550 6.550 7.296 -0.746 RESID 120 (V): N 120.671 120.671 126.493 -5.822 RESID 120 (V): C 176.283 176.283 177.323 -1.040 RESID 120 (V): CA 66.940 66.940 66.434 0.506 RESID 120 (V): CB 29.852 29.852 31.948 -2.096 RESID 120 (V): H 8.408 8.408 8.533 -0.125 RESID 121 (S): N 111.789 111.789 114.533 -2.744 RESID 121 (S): C 175.658 175.658 176.628 -0.970 RESID 121 (S): CA 60.814 60.814 61.762 -0.948 RESID 121 (S): CB 60.253 60.253 62.375 -2.122 RESID 121 (S): H 8.290 8.290 8.297 -0.007 RESID 122 (Y): N 123.254 123.254 123.031 0.223 RESID 122 (Y): C 174.611 174.611 177.650 -3.039 RESID 122 (Y): CA 58.546 58.546 60.980 -2.434 RESID 122 (Y): CB 38.139 38.139 38.271 -0.132 RESID 122 (Y): H 6.303 6.303 7.390 -1.087 RESID 123 (L): N 114.825 114.825 119.951 -5.126 RESID 123 (L): C 178.891 178.891 179.174 -0.283 RESID 123 (L): CA 56.779 56.779 58.248 -1.469 RESID 123 (L): CB 40.638 40.638 40.956 -0.318 RESID 123 (L): H 6.965 6.965 7.913 -0.948 RESID 124 (I): N 114.915 114.915 119.018 -4.103 RESID 124 (I): C 177.187 177.187 177.811 -0.624 RESID 124 (I): CA 64.431 64.431 65.553 -1.122 RESID 124 (I): CB 36.555 36.555 37.287 -0.732 RESID 124 (I): H 7.531 7.531 7.903 -0.372 RESID 125 (R): N 115.278 115.278 118.672 -3.394 RESID 125 (R): C 178.473 178.473 179.167 -0.694 RESID 125 (R): CA 58.459 58.459 58.946 -0.487 RESID 125 (R): CB 27.079 27.079 29.300 -2.221 RESID 125 (R): H 6.809 6.809 7.506 -0.697 RESID 126 (I): N 124.160 124.160 119.719 4.441 RESID 126 (I): C 178.172 178.172 177.458 0.714 RESID 126 (I): CA 60.927 60.927 62.867 -1.940 RESID 126 (I): CB 34.466 34.466 37.574 -3.108 RESID 126 (I): H 7.408 7.408 7.518 -0.110 RESID 127 (R): N 117.136 117.136 120.701 -3.565 RESID 127 (R): C 179.227 179.227 178.501 0.726 RESID 127 (R): CA 60.216 60.216 59.736 0.480 RESID 127 (R): CB 27.789 27.789 29.584 -1.795 RESID 127 (R): H 8.230 8.230 8.129 0.101 RESID 128 (A): N 121.305 121.305 120.865 0.440 RESID 128 (A): C 179.933 179.933 178.913 1.020 RESID 128 (A): CA 54.706 54.706 55.308 -0.602 RESID 128 (A): CB 18.338 18.338 18.181 0.157 RESID 128 (A): H 8.666 8.666 8.009 0.657 RESID 129 (A): N 120.943 120.943 121.298 -0.355 RESID 129 (A): C 181.336 181.336 180.076 1.260 RESID 129 (A): CA 54.708 54.708 54.880 -0.172 RESID 129 (A): CB 16.860 16.860 18.212 -1.352 RESID 129 (A): H 7.837 7.837 7.471 0.366 RESID 130 (L): N 117.726 117.726 117.811 -0.085 RESID 130 (L): C 179.432 179.432 179.395 0.037 RESID 130 (L): CA 57.176 57.176 57.873 -0.697 RESID 130 (L): CB 40.566 40.566 41.784 -1.218 RESID 130 (L): H 8.114 8.114 8.095 0.019 RESID 131 (K): N 124.115 124.115 121.198 2.917 RESID 131 (K): C 181.452 181.452 179.675 1.777 RESID 131 (K): CA 58.886 58.886 58.881 0.005 RESID 131 (K): CB 32.198 32.198 31.802 0.396 RESID 131 (K): H 8.849 8.849 8.017 0.832 RESID 132 (K): N 119.447 119.447 118.362 1.085 RESID 132 (K): C 177.607 177.607 178.196 -0.589 RESID 132 (K): CA 57.952 57.952 58.518 -0.566 RESID 132 (K): CB 31.425 31.425 31.849 -0.424 RESID 132 (K): H 7.778 7.778 8.053 -0.275 RESID 133 (K): N 116.638 116.638 116.156 0.482 RESID 133 (K): C 174.681 174.681 175.914 -1.233 RESID 133 (K): CA 55.078 55.078 55.728 -0.650 RESID 133 (K): CB 31.640 31.640 32.882 -1.242 RESID 133 (K): H 7.617 7.617 7.696 -0.079 RESID 134 (N): N 110.792 110.792 115.365 -4.573 RESID 134 (N): C 174.034 174.034 173.311 0.723 RESID 134 (N): CA 54.615 54.615 54.072 0.543 RESID 134 (N): CB 36.052 36.052 37.217 -1.165 RESID 134 (N): H 8.123 8.123 8.399 -0.276 RESID 135 (Y): N 115.867 115.867 116.819 -0.952 RESID 135 (Y): C 175.122 175.122 173.993 1.129 RESID 135 (Y): CA 56.752 56.752 56.787 -0.035 RESID 135 (Y): CB 41.916 41.916 43.372 -1.456 RESID 135 (Y): H 8.133 8.133 7.910 0.223 RESID 136 (K): N 119.870 119.870 124.303 -4.433 RESID 136 (K): C 174.324 174.324 174.265 0.059 RESID 136 (K): CA 55.181 55.181 54.711 0.470 RESID 136 (K): CB 34.073 34.073 35.798 -1.725 RESID 136 (K): H 9.234 9.234 8.971 0.263 RESID 137 (L): N 129.708 129.708 128.751 0.957 RESID 137 (L): C 173.798 173.798 175.227 -1.429 RESID 137 (L): CA 52.834 52.834 54.406 -1.572 RESID 137 (L): CB 44.983 44.983 43.314 1.669 RESID 137 (L): H 8.959 8.959 8.733 0.226 RESID 140 (Y): N 120.580 120.580 113.427 7.153 RESID 140 (Y): C 174.705 174.705 176.406 -1.701 RESID 140 (Y): CA 56.452 56.452 58.052 -1.600 RESID 140 (Y): CB 38.301 38.301 38.874 -0.573 RESID 140 (Y): H 8.962 8.962 7.455 1.507 RESID 141 (G): N 104.986 104.986 106.435 -1.449 RESID 141 (G): C 181.854 181.854 172.257 9.597 RESID 141 (G): CA 44.122 44.122 44.737 -0.615 RESID 141 (G): H 7.555 7.555 7.584 -0.029 RESID 142 (L): N 118.269 118.269 121.240 -2.971 RESID 142 (L): C 174.067 174.067 175.644 -1.577 RESID 142 (L): CA 52.502 52.502 53.532 -1.030 RESID 142 (L): CB 44.542 44.542 43.595 0.947 RESID 142 (L): H 7.794 7.794 8.060 -0.266 RESID 143 (F): N 122.076 122.076 125.350 -3.274 RESID 143 (F): C 175.199 175.199 174.930 0.269 RESID 143 (F): CA 56.032 56.032 57.502 -1.470 RESID 143 (F): CB 42.070 42.070 39.961 2.109 RESID 143 (F): H 9.522 9.522 9.573 -0.051 RESID 144 (K): N 121.305 121.305 124.860 -3.555 RESID 144 (K): C 176.917 176.917 176.502 0.415 RESID 144 (K): CA 55.356 55.356 54.321 1.036 RESID 144 (K): CB 33.679 33.679 33.228 0.451 RESID 144 (K): H 9.076 9.076 8.996 0.080 RESID 145 (N): N 126.834 126.834 124.908 1.926 RESID 145 (N): C 175.070 175.070 174.582 0.488 RESID 145 (N): CA 54.764 54.764 54.387 0.377 RESID 145 (N): CB 36.430 36.430 37.726 -1.296 RESID 145 (N): H 9.618 9.618 9.197 0.421 RESID 146 (Q): N 110.112 110.112 109.403 0.709 RESID 146 (Q): C 175.198 175.198 175.078 0.120 RESID 146 (Q): CA 56.896 56.896 57.597 -0.701 RESID 146 (Q): CB 26.368 26.368 27.548 -1.180 RESID 146 (Q): H 9.140 9.140 8.680 0.460 RESID 147 (T): N 116.003 116.003 116.271 -0.268 RESID 147 (T): C 173.224 173.224 173.281 -0.057 RESID 147 (T): CA 61.450 61.450 61.369 0.081 RESID 147 (T): CB 70.285 70.285 70.080 0.205 RESID 147 (T): H 8.069 8.069 7.685 0.384 RESID 148 (L): N 129.281 129.281 130.808 -1.527 RESID 148 (L): C 176.703 176.703 175.665 1.038 RESID 148 (L): CA 55.466 55.466 55.606 -0.140 RESID 148 (L): CB 41.725 41.725 42.541 -0.816 RESID 148 (L): H 8.831 8.831 8.855 -0.024 RESID 149 (V): N 130.189 130.189 127.515 2.674 RESID 149 (V): C 175.012 175.012 173.873 1.139 RESID 149 (V): CA 59.269 59.269 58.594 0.674 RESID 149 (V): CB 31.456 31.456 35.161 -3.705 RESID 149 (V): H 9.243 9.243 9.158 0.085 RESID 151 (L): N 123.481 123.481 117.616 5.865 RESID 151 (L): C 177.679 177.679 176.886 0.793 RESID 151 (L): CA 53.997 53.997 54.550 -0.553 RESID 151 (L): CB 43.619 43.619 43.044 0.575 RESID 151 (L): H 8.080 8.080 8.150 -0.070 RESID 152 (K): N 126.381 126.381 120.916 5.465 RESID 152 (K): C 175.115 175.115 175.266 -0.151 RESID 152 (K): CA 54.596 54.596 56.311 -1.715 RESID 152 (K): CB 29.065 29.065 32.157 -3.092 RESID 152 (K): H 9.112 9.112 8.781 0.331 RESID 153 (I): N 113.737 113.737 116.882 -3.145 RESID 153 (I): C 175.748 175.748 173.963 1.785 RESID 153 (I): CA 58.389 58.389 58.964 -0.575 RESID 153 (I): CB 41.803 41.803 40.618 1.185 RESID 153 (I): H 7.304 7.304 7.629 -0.325 RESID 154 (T): N 110.656 110.656 112.819 -2.163 RESID 154 (T): C 174.864 174.864 173.113 1.751 RESID 154 (T): CA 62.141 62.141 62.869 -0.728 RESID 154 (T): CB 70.413 70.413 70.324 0.089 RESID 154 (T): H 9.382 9.382 8.306 1.076 RESID 155 (T): N 110.746 110.746 116.947 -6.201 RESID 155 (T): C 174.718 174.718 174.790 -0.072 RESID 155 (T): CA 58.785 58.785 61.131 -2.346 RESID 155 (T): CB 72.277 72.277 70.993 1.284 RESID 155 (T): H 7.746 7.746 7.652 0.094 RESID 156 (E): N 122.302 122.302 123.396 -1.094 RESID 156 (E): C 177.289 177.289 177.807 -0.518 RESID 156 (E): CA 58.824 58.824 60.431 -1.607 RESID 156 (E): CB 28.381 28.381 29.346 -0.965 RESID 156 (E): H 9.490 9.490 8.992 0.498 RESID 157 (K): N 118.905 118.905 118.402 0.503 RESID 157 (K): C 178.241 178.241 179.015 -0.774 RESID 157 (K): CA 59.765 59.765 58.147 1.618 RESID 157 (K): CB 31.278 31.278 31.898 -0.620 RESID 157 (K): H 8.329 8.329 8.252 0.077 RESID 158 (E): N 116.230 116.230 120.670 -4.440 RESID 158 (E): C 178.988 178.988 178.538 0.450 RESID 158 (E): CA 58.256 58.256 58.492 -0.236 RESID 158 (E): CB 29.058 29.058 28.840 0.218 RESID 158 (E): H 7.611 7.611 8.123 -0.512 RESID 159 (L): N 118.978 118.978 120.918 -1.940 RESID 159 (L): C 176.347 176.347 178.468 -2.121 RESID 159 (L): CA 53.239 53.239 58.478 -5.239 RESID 159 (L): CB 39.543 39.543 41.899 -2.356 RESID 159 (L): H 7.704 7.704 8.282 -0.578 RESID 160 (I): N 117.227 117.227 114.264 2.963 RESID 160 (I): C 177.219 177.219 177.308 -0.089 RESID 160 (I): CA 65.615 65.615 64.876 0.739 RESID 160 (I): CB 37.557 37.557 37.173 0.384 RESID 160 (I): H 7.886 7.886 7.438 0.448 RESID 161 (K): N 115.912 115.912 119.368 -3.456 RESID 161 (K): C 180.990 180.990 178.811 2.179 RESID 161 (K): CA 58.631 58.631 58.445 0.186 RESID 161 (K): CB 30.748 30.748 32.151 -1.403 RESID 161 (K): H 7.536 7.536 7.653 -0.117 RESID 162 (E): N 120.852 120.852 120.787 0.065 RESID 162 (E): C 178.793 178.793 177.978 0.815 RESID 162 (E): CA 57.982 57.982 58.265 -0.283 RESID 162 (E): CB 27.792 27.792 29.428 -1.637 RESID 162 (E): H 8.392 8.392 8.007 0.385 RESID 163 (L): N 115.912 115.912 116.943 -1.031 RESID 163 (L): C 176.370 176.370 177.038 -0.668 RESID 163 (L): CA 55.094 55.094 55.599 -0.505 RESID 163 (L): CB 41.174 41.174 42.804 -1.630 RESID 163 (L): H 8.031 8.031 7.956 0.075 RESID 164 (G): N 103.160 103.160 105.087 -1.927 RESID 164 (G): C 174.240 174.240 173.860 0.380 RESID 164 (G): CA 44.302 44.302 44.843 -0.541 RESID 164 (G): H 7.625 7.625 7.639 -0.014 RESID 165 (F): N 117.952 117.952 117.732 0.220 RESID 165 (F): C 174.556 174.556 174.202 0.354 RESID 165 (F): CA 55.465 55.465 55.968 -0.503 RESID 165 (F): CB 40.762 40.762 42.018 -1.256 RESID 165 (F): H 7.283 7.283 8.214 -0.931 RESID 166 (T): N 118.178 118.178 113.808 4.370 RESID 166 (T): C 175.306 175.306 172.939 2.367 RESID 166 (T): CA 63.466 63.466 60.613 2.853 RESID 166 (T): CB 68.721 68.721 70.942 -2.221 RESID 166 (T): H 9.678 9.678 8.435 1.243 RESID 167 (Y): N 128.239 128.239 123.066 5.173 RESID 167 (Y): C 173.297 173.297 175.356 -2.059 RESID 167 (Y): CA 60.412 60.412 58.956 1.456 RESID 167 (Y): CB 36.722 36.722 39.036 -2.314 RESID 167 (Y): H 9.264 9.264 8.674 0.590 RESID 168 (R): N 126.789 126.789 127.245 -0.456 RESID 168 (R): C 175.297 175.297 175.573 -0.276 RESID 168 (R): CA 52.765 52.765 54.984 -2.219 RESID 168 (R): CB 31.326 31.326 32.007 -0.680 RESID 168 (R): H 7.030 7.030 8.458 -1.428 RESID 169 (I): N 119.221 119.221 115.936 3.285 RESID 169 (I): C 174.522 174.522 175.653 -1.131 RESID 169 (I): CA 60.279 60.279 57.397 2.882 RESID 169 (I): CB 34.647 34.647 38.973 -4.326 RESID 169 (I): H 8.349 8.349 8.267 0.082 RESID 171 (K): N 111.335 111.335 117.896 -6.561 RESID 171 (K): C 176.638 176.638 177.501 -0.863 RESID 171 (K): CA 57.538 57.538 58.928 -1.391 RESID 171 (K): CB 31.967 31.967 31.688 0.279 RESID 171 (K): H 8.198 8.198 8.449 -0.251 RESID 172 (K): N 116.411 116.411 118.088 -1.677 RESID 172 (K): C 175.331 175.331 175.554 -0.223 RESID 172 (K): CA 54.001 54.001 54.364 -0.363 RESID 172 (K): CB 31.818 31.818 32.638 -0.820 RESID 172 (K): H 7.843 7.843 7.540 0.303 RESID 173 (R): N 120.490 120.490 120.210 0.280 RESID 173 (R): C 172.830 172.830 175.599 -2.769 RESID 173 (R): CA 57.175 57.175 56.571 0.605 RESID 173 (R): CB 28.829 28.829 29.801 -0.972 RESID 173 (R): H 6.917 6.917 7.697 -0.780 N HA C CA CB H RESID 3 (T): 1.455 ----- 0.784 0.248 -0.618 0.607 RESID 4 (L): -2.212 ----- 0.188 -0.324 -2.885 -0.232 RESID 5 (I): -1.118 ----- 0.396 -1.098 -0.210 0.013 RESID 6 (Q): -1.055 ----- 0.423 -1.442 0.214 -0.072 RESID 7 (G): 0.227 ----- -1.564 -0.089 ----- 0.760 RESID 8 (K): -1.908 ----- 1.263 1.657 -0.750 1.171 RESID 9 (K): -1.469 ----- ----- -0.622 -0.951 0.188 RESID 10 (I): 3.613 ----- 0.232 -0.342 -1.129 -0.149 RESID 11 (V): -1.975 ----- -1.536 0.990 -0.412 0.245 RESID 12 (N): -1.523 ----- 0.210 -0.419 -1.127 0.254 RESID 13 (H): -1.439 ----- -0.958 -0.906 -0.390 0.105 RESID 14 (L): -3.920 ----- 0.395 -0.920 -0.493 -0.634 RESID 15 (R): -2.530 ----- -0.582 0.907 -0.760 -0.299 RESID 16 (S): -4.015 ----- 1.213 -0.987 -1.686 -0.716 RESID 17 (R): -1.429 ----- -1.231 0.977 1.177 0.378 RESID 18 (L): 1.324 ----- 0.992 -0.895 -0.254 1.201 RESID 19 (A): 3.096 ----- -1.423 -0.855 1.073 1.033 RESID 20 (F): -2.022 ----- -0.454 -0.941 0.489 0.243 RESID 21 (E): 2.256 ----- -0.364 -0.555 -2.607 -1.298 RESID 22 (Y): 5.225 ----- 0.470 -3.237 -0.241 0.649 RESID 23 (N): 0.942 ----- -0.025 -0.926 -1.278 0.033 RESID 24 (G): 0.708 ----- -1.118 -0.123 ----- 0.221 RESID 25 (Q): -2.011 ----- -1.338 -1.784 0.249 -0.291 RESID 26 (L): 2.839 ----- -0.399 0.227 -2.986 0.195 RESID 27 (I): 5.485 ----- 0.895 0.490 -2.828 0.015 RESID 28 (K): -1.272 ----- 1.305 1.297 -1.580 0.031 RESID 29 (I): 8.978 ----- 2.052 0.695 -3.577 0.209 RESID 30 (L): 8.068 ----- 1.663 1.427 -4.593 0.774 RESID 31 (S): 1.391 ----- 1.191 0.069 -1.226 0.294 RESID 32 (K): -4.775 ----- 0.462 0.709 -0.416 -0.095 RESID 33 (N): 3.880 ----- -1.472 -1.132 -2.991 -0.095 RESID 34 (I): -2.145 ----- 0.606 0.180 -3.249 -0.276 RESID 35 (V): 2.798 ----- 1.030 -0.329 -2.228 0.832 RESID 36 (A): -2.348 ----- 0.164 0.984 -0.644 0.368 RESID 37 (V): -4.502 ----- -1.159 -0.459 -0.978 0.369 RESID 38 (G): 1.643 ----- -2.134 0.194 ----- 0.771 RESID 39 (S): -2.511 ----- -0.681 -1.213 -1.583 1.078 RESID 40 (L): -6.461 ----- 2.161 1.442 0.876 -0.551 RESID 41 (R): 4.508 ----- -0.528 1.256 -2.192 -0.491 RESID 42 (R): -7.470 ----- -3.284 -0.419 -2.517 -0.349 RESID 43 (E): -4.276 ----- 1.330 -1.054 -1.556 -0.243 RESID 44 (E): -1.751 ----- -0.932 -0.162 -2.419 -0.206 RESID 45 (K): -4.723 ----- 1.503 1.383 -1.390 -0.462 RESID 46 (M): -4.421 ----- -0.423 -2.252 -0.614 -0.024 RESID 47 (L): -4.374 ----- 1.925 -1.256 -2.670 0.480 RESID 48 (N): -1.326 ----- 0.460 1.639 -2.199 0.612 RESID 49 (D): -0.997 ----- -0.548 -1.996 -4.913 -0.280 RESID 50 (V): -1.115 ----- -1.578 0.417 -1.228 0.399 RESID 51 (D): -1.686 ----- -1.346 -0.482 0.003 0.452 RESID 52 (L): -1.724 ----- -1.405 -1.433 -2.590 0.933 RESID 53 (L): -2.145 ----- -1.629 -1.353 0.120 0.057 RESID 54 (I): -0.492 ----- -0.086 -1.417 -1.029 0.217 RESID 55 (I): -1.667 ----- 0.284 -2.509 -5.616 0.757 RESID 56 (V): 4.792 ----- 1.874 0.030 -0.498 0.383 RESID 58 (E): -6.809 ----- -0.463 -0.753 0.703 -1.222 RESID 59 (K): 5.427 ----- 3.007 2.723 -1.242 0.525 RESID 60 (K): 0.811 ----- -0.787 1.302 -2.291 1.477 RESID 61 (L): -6.555 ----- 0.035 -2.471 -0.604 -0.823 RESID 62 (L): 1.439 ----- -0.060 0.447 -1.244 0.149 RESID 63 (K): -3.379 ----- -2.459 0.017 -1.896 -0.517 RESID 64 (H): -5.300 ----- -0.120 -2.442 1.053 -0.195 RESID 65 (V): -1.721 ----- -2.610 2.416 -1.937 -0.380 RESID 66 (L): -5.145 ----- ----- 0.018 -3.081 1.130 RESID 68 (N): -5.094 ----- 1.525 -1.722 -1.152 -1.305 RESID 69 (I): -3.039 ----- ----- -0.291 -2.006 -1.318 RESID 70 (R): 0.147 ----- 1.334 -1.377 0.289 0.327 RESID 71 (I): -0.680 ----- 0.587 0.695 -2.531 0.068 RESID 72 (K): 2.178 ----- 0.723 1.969 -2.320 -0.068 RESID 73 (G): 1.152 ----- 0.067 0.166 ----- 0.031 RESID 74 (L): 0.023 ----- 0.168 0.071 -0.898 -0.217 RESID 75 (S): 1.919 ----- 0.209 -0.402 -1.005 0.232 RESID 76 (F): -2.964 ----- -0.900 -0.722 -0.553 0.206 RESID 77 (S): -3.641 ----- -0.270 -1.284 -0.249 0.335 RESID 78 (V): -2.425 ----- -0.169 -0.209 0.699 0.088 RESID 79 (K): 0.908 ----- 1.829 2.899 -4.315 0.453 RESID 80 (V): -12.787 ----- ----- -2.474 0.668 -1.125 RESID 81 (C): -5.821 ----- -1.898 2.110 -1.325 1.307 RESID 82 (G): 1.974 ----- -2.616 -1.528 ----- 0.041 RESID 83 (E): -7.178 ----- 1.635 -0.564 0.102 -0.234 RESID 84 (R): 0.646 ----- 1.106 -1.107 0.527 1.396 RESID 85 (K): 4.488 ----- -2.114 -0.697 0.139 0.731 RESID 86 (C): 7.176 ----- -0.665 -1.166 0.089 0.745 RESID 87 (V): 0.506 ----- 0.725 1.528 -2.165 -0.262 RESID 88 (L): -1.415 ----- 0.153 -1.296 -2.095 0.469 RESID 89 (F): -4.365 ----- 1.101 -1.140 -0.154 -0.303 RESID 90 (I): 0.341 ----- -1.053 -1.154 -0.025 0.979 RESID 91 (E): -2.656 ----- 1.074 -0.681 -3.756 -0.443 RESID 92 (W): 3.699 ----- -0.010 -0.541 -0.381 1.071 RESID 93 (E): 5.775 ----- 0.004 -1.124 -2.097 -0.314 RESID 94 (K): -3.565 ----- -0.313 0.393 -2.326 0.169 RESID 95 (K): 1.893 ----- 0.195 0.151 -1.176 0.225 RESID 96 (T): 1.601 ----- 1.141 0.776 -0.112 0.073 RESID 97 (Y): -2.032 ----- -1.132 -0.444 -0.143 0.155 RESID 98 (Q): 4.058 ----- -1.595 0.230 -2.604 0.340 RESID 99 (L): 5.016 ----- -1.609 -1.438 -0.487 0.226 RESID 100 (D): -2.118 ----- -1.509 -2.844 -4.657 0.811 RESID 101 (L): -3.316 ----- -1.383 -2.264 0.680 0.863 RESID 102 (F): -1.315 ----- 0.936 -2.786 0.915 -0.672 RESID 103 (T): -12.231 ----- 1.098 -2.863 2.054 -0.830 RESID 104 (A): -7.013 ----- 1.052 -0.402 -0.295 0.080 RESID 105 (L): 0.214 ----- 0.742 -1.486 -1.997 -0.676 RESID 106 (A): -1.611 ----- 1.972 1.131 -1.160 -0.078 RESID 107 (E): -1.059 ----- 1.314 0.385 -0.884 0.907 RESID 108 (E): -2.212 ----- 0.768 -1.218 0.250 0.230 RESID 109 (K): -3.941 ----- -3.590 1.325 0.231 0.371 RESID 111 (Y): -4.200 ----- 1.730 -0.556 -1.013 -1.177 RESID 112 (A): 2.274 ----- -0.183 -0.259 0.102 0.039 RESID 113 (I): -0.577 ----- 0.126 1.936 0.609 0.166 RESID 114 (F): 0.595 ----- 0.506 -1.466 0.490 -0.318 RESID 115 (H): -2.609 ----- -0.391 -0.464 1.514 -0.324 RESID 116 (F): -3.993 ----- 0.389 1.694 -2.145 0.815 RESID 117 (T): 2.288 ----- -2.285 2.066 -1.553 -0.082 RESID 118 (G): -5.646 ----- 5.316 1.150 ----- -0.746 RESID 120 (V): -5.822 ----- -1.040 0.506 -2.096 -0.125 RESID 121 (S): -2.744 ----- -0.970 -0.948 -2.122 -0.007 RESID 122 (Y): 0.223 ----- -3.039 -2.434 -0.132 -1.087 RESID 123 (L): -5.126 ----- -0.283 -1.469 -0.318 -0.948 RESID 124 (I): -4.103 ----- -0.624 -1.122 -0.732 -0.372 RESID 125 (R): -3.394 ----- -0.694 -0.487 -2.221 -0.697 RESID 126 (I): 4.441 ----- 0.714 -1.940 -3.108 -0.110 RESID 127 (R): -3.565 ----- 0.726 0.480 -1.795 0.101 RESID 128 (A): 0.440 ----- 1.020 -0.602 0.157 0.657 RESID 129 (A): -0.355 ----- 1.260 -0.172 -1.352 0.366 RESID 130 (L): -0.085 ----- 0.037 -0.697 -1.218 0.019 RESID 131 (K): 2.917 ----- 1.777 0.005 0.396 0.832 RESID 132 (K): 1.085 ----- -0.589 -0.566 -0.424 -0.275 RESID 133 (K): 0.482 ----- -1.233 -0.650 -1.242 -0.079 RESID 134 (N): -4.573 ----- 0.723 0.543 -1.165 -0.276 RESID 135 (Y): -0.952 ----- 1.129 -0.035 -1.456 0.223 RESID 136 (K): -4.433 ----- 0.059 0.470 -1.725 0.263 RESID 137 (L): 0.957 ----- -1.429 -1.572 1.669 0.226 RESID 140 (Y): 7.153 ----- -1.701 -1.600 -0.573 1.507 RESID 141 (G): -1.449 ----- 9.597 -0.615 ----- -0.029 RESID 142 (L): -2.971 ----- -1.577 -1.030 0.947 -0.266 RESID 143 (F): -3.274 ----- 0.269 -1.470 2.109 -0.051 RESID 144 (K): -3.555 ----- 0.415 1.036 0.451 0.080 RESID 145 (N): 1.926 ----- 0.488 0.377 -1.296 0.421 RESID 146 (Q): 0.709 ----- 0.120 -0.701 -1.180 0.460 RESID 147 (T): -0.268 ----- -0.057 0.081 0.205 0.384 RESID 148 (L): -1.527 ----- 1.038 -0.140 -0.816 -0.024 RESID 149 (V): 2.674 ----- 1.139 0.674 -3.705 0.085 RESID 151 (L): 5.865 ----- 0.793 -0.553 0.575 -0.070 RESID 152 (K): 5.465 ----- -0.151 -1.715 -3.092 0.331 RESID 153 (I): -3.145 ----- 1.785 -0.575 1.185 -0.325 RESID 154 (T): -2.163 ----- 1.751 -0.728 0.089 1.076 RESID 155 (T): -6.201 ----- -0.072 -2.346 1.284 0.094 RESID 156 (E): -1.094 ----- -0.518 -1.607 -0.965 0.498 RESID 157 (K): 0.503 ----- -0.774 1.618 -0.620 0.077 RESID 158 (E): -4.440 ----- 0.450 -0.236 0.218 -0.512 RESID 159 (L): -1.940 ----- -2.121 -5.239 -2.356 -0.578 RESID 160 (I): 2.963 ----- -0.089 0.739 0.384 0.448 RESID 161 (K): -3.456 ----- 2.179 0.186 -1.403 -0.117 RESID 162 (E): 0.065 ----- 0.815 -0.283 -1.637 0.385 RESID 163 (L): -1.031 ----- -0.668 -0.505 -1.630 0.075 RESID 164 (G): -1.927 ----- 0.380 -0.541 ----- -0.014 RESID 165 (F): 0.220 ----- 0.354 -0.503 -1.256 -0.931 RESID 166 (T): 4.370 ----- 2.367 2.853 -2.221 1.243 RESID 167 (Y): 5.173 ----- -2.059 1.456 -2.314 0.590 RESID 168 (R): -0.456 ----- -0.276 -2.219 -0.680 -1.428 RESID 169 (I): 3.285 ----- -1.131 2.882 -4.326 0.082 RESID 171 (K): -6.561 ----- -0.863 -1.391 0.279 -0.251 RESID 172 (K): -1.677 ----- -0.223 -0.363 -0.820 0.303 RESID 173 (R): 0.280 ----- -2.769 0.605 -0.972 -0.780 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 164 Average Difference: 0.813 +/- 3.665 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: 1.517 ppm Count: 160 Average Difference: -0.041 +/- 1.521 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 164 Average Difference: 0.338 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.777 ppm Count: 156 Average Difference: 1.058 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 164 Average Difference: -0.094 +/- 0.590 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 116.733 3.204 RESID 2 (L): C 175.307 175.307 175.064 0.243 RESID 2 (L): CA 54.292 54.292 53.685 0.607 RESID 2 (L): CB 42.684 42.684 44.529 -1.845 RESID 2 (L): H 9.251 9.251 7.912 1.339 RESID 3 (T): N 111.335 111.335 109.799 1.536 RESID 3 (T): C 175.854 175.854 175.750 0.104 RESID 3 (T): CA 60.540 60.540 60.247 0.293 RESID 3 (T): CB 70.782 70.782 70.835 -0.053 RESID 3 (T): H 8.677 8.677 8.113 0.565 RESID 4 (L): N 120.988 120.988 123.275 -2.287 RESID 4 (L): C 178.391 178.391 178.322 0.069 RESID 4 (L): CA 58.064 58.064 57.930 0.134 RESID 4 (L): CB 39.261 39.261 41.982 -2.721 RESID 4 (L): H 7.746 7.746 8.660 -0.914 RESID 5 (I): N 114.236 114.236 114.453 -0.217 RESID 5 (I): C 178.339 178.339 177.833 0.506 RESID 5 (I): CA 63.582 63.582 64.642 -1.060 RESID 5 (I): CB 36.799 36.799 37.094 -0.295 RESID 5 (I): H 7.821 7.821 7.697 0.124 RESID 6 (Q): N 120.399 120.399 121.467 -1.068 RESID 6 (Q): C 178.783 178.783 178.354 0.429 RESID 6 (Q): CA 58.220 58.220 59.572 -1.352 RESID 6 (Q): CB 28.115 28.115 27.999 0.116 RESID 6 (Q): H 7.810 7.810 8.181 -0.371 RESID 7 (G): N 106.277 106.277 105.844 0.433 RESID 7 (G): C 174.554 174.554 176.275 -1.721 RESID 7 (G): CA 46.934 46.934 47.016 -0.082 RESID 7 (G): H 8.733 8.733 8.037 0.696 RESID 8 (K): N 119.991 119.991 121.587 -1.596 RESID 8 (K): C 179.433 179.433 178.118 1.315 RESID 8 (K): CA 59.892 59.892 57.843 2.049 RESID 8 (K): CB 31.332 31.332 32.132 -0.800 RESID 8 (K): H 8.688 8.688 7.545 1.143 RESID 9 (K): N 119.175 119.175 120.802 -1.627 RESID 9 (K): CA 59.382 59.382 60.050 -0.668 RESID 9 (K): CB 31.435 31.435 32.460 -1.025 RESID 9 (K): H 8.015 8.015 7.908 0.107 RESID 10 (I): N 120.308 120.308 116.274 4.034 RESID 10 (I): C 177.766 177.766 177.382 0.384 RESID 10 (I): CA 64.676 64.676 65.153 -0.477 RESID 10 (I): CB 36.313 36.313 37.275 -0.962 RESID 10 (I): H 7.967 7.967 8.315 -0.348 RESID 11 (V): N 119.130 119.130 120.847 -1.717 RESID 11 (V): C 176.606 176.606 177.931 -1.325 RESID 11 (V): CA 67.640 67.640 67.208 0.432 RESID 11 (V): CB 30.209 30.209 31.253 -1.044 RESID 11 (V): H 8.128 8.128 7.662 0.466 RESID 12 (N): N 115.822 115.822 117.304 -1.482 RESID 12 (N): C 177.375 177.375 176.947 0.428 RESID 12 (N): CA 55.970 55.970 56.467 -0.497 RESID 12 (N): CB 37.563 37.563 38.608 -1.045 RESID 12 (N): H 8.203 8.203 7.843 0.360 RESID 13 (H): N 117.659 117.659 118.689 -1.030 RESID 13 (H): C 177.287 177.287 178.320 -1.033 RESID 13 (H): CA 58.687 58.687 59.272 -0.585 RESID 13 (H): CB 30.021 30.021 30.457 -0.436 RESID 13 (H): H 7.861 7.861 7.781 0.080 RESID 14 (L): N 115.595 115.595 120.208 -4.613 RESID 14 (L): C 179.092 179.092 178.699 0.393 RESID 14 (L): CA 56.641 56.641 57.596 -0.955 RESID 14 (L): CB 41.020 41.020 41.531 -0.511 RESID 14 (L): H 8.376 8.376 8.937 -0.561 RESID 15 (R): N 115.006 115.006 117.674 -2.668 RESID 15 (R): C 176.265 176.265 177.205 -0.940 RESID 15 (R): CA 59.884 59.884 58.910 0.974 RESID 15 (R): CB 29.072 29.072 30.289 -1.217 RESID 15 (R): H 8.074 8.074 8.202 -0.128 RESID 16 (S): N 107.778 107.778 112.614 -4.836 RESID 16 (S): C 176.009 176.009 175.465 0.544 RESID 16 (S): CA 57.244 57.244 59.690 -2.446 RESID 16 (S): CB 63.525 63.525 63.977 -0.452 RESID 16 (S): H 7.136 7.136 7.822 -0.686 RESID 17 (R): N 121.532 121.532 122.715 -1.183 RESID 17 (R): C 174.482 174.482 175.702 -1.220 RESID 17 (R): CA 56.322 56.322 55.817 0.505 RESID 17 (R): CB 31.830 31.830 31.000 0.830 RESID 17 (R): H 7.913 7.913 7.620 0.293 RESID 18 (L): N 121.305 121.305 120.065 1.240 RESID 18 (L): C 176.283 176.283 174.868 1.415 RESID 18 (L): CA 54.698 54.698 55.398 -0.700 RESID 18 (L): CB 43.055 43.055 43.394 -0.339 RESID 18 (L): H 8.812 8.812 7.559 1.253 RESID 19 (A): N 125.293 125.293 120.712 4.581 RESID 19 (A): C 173.780 173.780 175.102 -1.322 RESID 19 (A): CA 50.802 50.802 51.794 -0.992 RESID 19 (A): CB 22.853 22.853 21.906 0.947 RESID 19 (A): H 8.790 8.790 7.811 0.979 RESID 20 (F): N 113.117 113.117 115.571 -2.454 RESID 20 (F): C 172.708 172.708 172.836 -0.128 RESID 20 (F): CA 55.598 55.598 56.617 -1.019 RESID 20 (F): CB 41.725 41.725 41.349 0.376 RESID 20 (F): H 8.925 8.925 8.791 0.134 RESID 21 (E): N 121.532 121.532 120.095 1.437 RESID 21 (E): C 174.830 174.830 175.637 -0.807 RESID 21 (E): CA 54.963 54.963 55.686 -0.723 RESID 21 (E): CB 30.343 30.343 32.622 -2.279 RESID 21 (E): H 7.972 7.972 9.108 -1.136 RESID 22 (Y): N 125.339 125.339 120.902 4.437 RESID 22 (Y): C 174.864 174.864 174.819 0.045 RESID 22 (Y): CA 55.288 55.288 57.691 -2.403 RESID 22 (Y): CB 39.859 39.859 39.747 0.112 RESID 22 (Y): H 9.016 9.016 8.510 0.506 RESID 23 (N): N 127.024 127.024 125.182 1.842 RESID 23 (N): C 175.410 175.410 175.282 0.128 RESID 23 (N): CA 53.054 53.054 53.732 -0.678 RESID 23 (N): CB 36.261 36.261 37.904 -1.643 RESID 23 (N): H 9.181 9.181 9.137 0.044 RESID 24 (G): N 102.755 102.755 102.878 -0.123 RESID 24 (G): C 173.626 173.626 174.153 -0.527 RESID 24 (G): CA 44.935 44.935 44.914 0.021 RESID 24 (G): H 8.666 8.666 8.203 0.463 RESID 25 (Q): N 118.722 118.722 120.922 -2.200 RESID 25 (Q): C 173.657 173.657 174.930 -1.273 RESID 25 (Q): CA 53.233 53.233 54.530 -1.297 RESID 25 (Q): CB 30.805 30.805 30.507 0.298 RESID 25 (Q): H 7.708 7.708 8.013 -0.305 RESID 26 (L): N 123.526 123.526 120.935 2.591 RESID 26 (L): C 175.842 175.842 176.203 -0.361 RESID 26 (L): CA 53.986 53.986 53.895 0.090 RESID 26 (L): CB 40.807 40.807 43.955 -3.148 RESID 26 (L): H 8.543 8.543 8.341 0.202 RESID 27 (I): N 129.462 129.462 124.334 5.128 RESID 27 (I): C 175.085 175.085 174.122 0.963 RESID 27 (I): CA 58.973 58.973 58.274 0.699 RESID 27 (I): CB 35.552 35.552 38.241 -2.689 RESID 27 (I): H 8.989 8.989 9.073 -0.084 RESID 28 (K): N 125.157 125.157 126.751 -1.594 RESID 28 (K): C 176.725 176.725 175.539 1.186 RESID 28 (K): CA 56.810 56.810 55.502 1.308 RESID 28 (K): CB 31.817 31.817 33.392 -1.575 RESID 28 (K): H 8.311 8.311 8.233 0.078 RESID 29 (I): N 125.565 125.565 116.326 9.239 RESID 29 (I): C 175.685 175.685 174.079 1.606 RESID 29 (I): CA 60.405 60.405 59.924 0.481 RESID 29 (I): CB 37.031 37.031 40.714 -3.683 RESID 29 (I): H 8.209 8.209 7.934 0.275 RESID 30 (L): N 127.831 127.831 119.386 8.445 RESID 30 (L): C 178.794 178.794 177.481 1.313 RESID 30 (L): CA 54.443 54.443 53.033 1.410 RESID 30 (L): CB 40.836 40.836 45.082 -4.246 RESID 30 (L): H 9.027 9.027 8.147 0.880 RESID 31 (S): N 116.864 116.864 115.904 0.960 RESID 31 (S): C 177.464 177.464 175.610 1.854 RESID 31 (S): CA 61.180 61.180 61.423 -0.243 RESID 31 (S): CB 62.105 62.105 63.254 -1.149 RESID 31 (S): H 8.887 8.887 8.522 0.365 RESID 32 (K): N 114.825 114.825 119.107 -4.282 RESID 32 (K): C 176.243 176.243 175.739 0.504 RESID 32 (K): CA 57.292 57.292 56.447 0.845 RESID 32 (K): CB 30.266 30.266 30.438 -0.172 RESID 32 (K): H 8.290 8.290 8.414 -0.124 RESID 33 (N): N 117.564 117.564 113.852 3.712 RESID 33 (N): C 172.253 172.253 173.617 -1.364 RESID 33 (N): CA 52.091 52.091 53.184 -1.093 RESID 33 (N): CB 38.339 38.339 41.525 -3.186 RESID 33 (N): H 8.051 8.051 8.197 -0.146 RESID 34 (I): N 118.949 118.949 119.722 -0.773 RESID 34 (I): C 175.343 175.343 174.955 0.388 RESID 34 (I): CA 60.553 60.553 59.853 0.700 RESID 34 (I): CB 38.867 38.867 40.581 -1.714 RESID 34 (I): H 7.670 7.670 8.019 -0.349 RESID 35 (V): N 128.355 128.355 123.800 4.555 RESID 35 (V): C 175.543 175.543 174.610 0.933 RESID 35 (V): CA 60.014 60.014 60.154 -0.140 RESID 35 (V): CB 34.231 34.231 36.389 -2.158 RESID 35 (V): H 9.698 9.698 9.051 0.647 RESID 36 (A): N 129.553 129.553 130.825 -1.272 RESID 36 (A): C 177.015 177.015 176.859 0.156 RESID 36 (A): CA 52.396 52.396 51.351 1.045 RESID 36 (A): CB 17.622 17.622 18.261 -0.639 RESID 36 (A): H 8.917 8.917 8.541 0.376 RESID 37 (V): N 115.006 115.006 119.692 -4.686 RESID 37 (V): C 174.649 174.649 176.087 -1.438 RESID 37 (V): CA 59.321 59.321 59.374 -0.053 RESID 37 (V): CB 32.386 32.386 33.707 -1.321 RESID 37 (V): H 8.214 8.214 7.670 0.544 RESID 38 (G): N 109.387 109.387 107.611 1.776 RESID 38 (G): C 174.152 174.152 176.152 -2.000 RESID 38 (G): CA 45.497 45.497 46.322 -0.825 RESID 38 (G): H 8.677 8.677 7.958 0.719 RESID 39 (S): N 116.776 116.776 120.367 -3.591 RESID 39 (S): C 175.129 175.129 176.441 -1.312 RESID 39 (S): CA 60.036 60.036 62.084 -2.048 RESID 39 (S): CB 61.522 61.522 63.093 -1.571 RESID 39 (S): H 9.705 9.705 8.224 1.481 RESID 40 (L): N 113.696 113.696 117.648 -3.952 RESID 40 (L): C 180.558 180.558 177.941 2.617 RESID 40 (L): CA 58.373 58.373 56.560 1.813 RESID 40 (L): CB 41.877 41.877 40.733 1.144 RESID 40 (L): H 7.311 7.311 7.591 -0.280 RESID 41 (R): N 121.162 121.162 116.500 4.662 RESID 41 (R): C 176.964 176.964 177.318 -0.354 RESID 41 (R): CA 58.451 58.451 56.642 1.808 RESID 41 (R): CB 28.205 28.205 31.672 -3.467 RESID 41 (R): H 6.999 6.999 7.853 -0.854 RESID 42 (R): N 111.109 111.109 118.925 -7.816 RESID 42 (R): C 172.564 172.564 176.121 -3.557 RESID 42 (R): CA 56.380 56.380 56.456 -0.076 RESID 42 (R): CB 28.349 28.349 30.863 -2.514 RESID 42 (R): H 7.041 7.041 7.646 -0.605 RESID 43 (E): N 111.924 111.924 116.978 -5.054 RESID 43 (E): C 176.202 176.202 175.623 0.579 RESID 43 (E): CA 56.454 56.454 57.337 -0.883 RESID 43 (E): CB 25.301 25.301 27.679 -2.378 RESID 43 (E): H 7.757 7.757 7.985 -0.228 RESID 44 (E): N 117.861 117.861 121.035 -3.174 RESID 44 (E): C 175.197 175.197 176.895 -1.698 RESID 44 (E): CA 56.128 56.128 55.764 0.364 RESID 44 (E): CB 28.559 28.559 30.602 -2.043 RESID 44 (E): H 7.461 7.461 8.043 -0.582 RESID 45 (K): N 115.051 115.051 116.732 -1.681 RESID 45 (K): C 177.733 177.733 175.361 2.372 RESID 45 (K): CA 59.055 59.055 56.486 2.568 RESID 45 (K): CB 32.027 32.027 34.581 -2.554 RESID 45 (K): H 8.123 8.123 8.491 -0.367 RESID 46 (M): N 114.009 114.009 120.419 -6.410 RESID 46 (M): C 174.067 174.067 174.150 -0.083 RESID 46 (M): CA 52.477 52.477 55.827 -3.350 RESID 46 (M): CB 33.974 33.974 34.666 -0.692 RESID 46 (M): H 7.767 7.767 7.720 0.047 RESID 47 (L): N 120.263 120.263 121.853 -1.590 RESID 47 (L): C 177.669 177.669 175.338 2.331 RESID 47 (L): CA 52.201 52.201 53.317 -1.116 RESID 47 (L): CB 42.908 42.908 43.375 -0.467 RESID 47 (L): H 9.481 9.481 8.047 1.434 RESID 48 (N): N 118.632 118.632 117.317 1.315 RESID 48 (N): C 174.715 174.715 174.029 0.686 RESID 48 (N): CA 55.501 55.501 54.113 1.388 RESID 48 (N): CB 38.828 38.828 40.746 -1.918 RESID 48 (N): H 9.388 9.388 9.062 0.326 RESID 49 (D): N 115.867 115.867 115.393 0.474 RESID 49 (D): C 174.111 174.111 174.039 0.072 RESID 49 (D): CA 51.201 51.201 52.592 -1.391 RESID 49 (D): CB 40.077 40.077 43.753 -3.676 RESID 49 (D): H 7.670 7.670 7.937 -0.267 RESID 50 (V): N 119.185 119.185 118.988 0.197 RESID 50 (V): C 172.333 172.333 174.639 -2.306 RESID 50 (V): CA 61.915 61.915 60.898 1.017 RESID 50 (V): CB 32.965 32.965 33.081 -0.116 RESID 50 (V): H 8.339 8.339 7.766 0.573 RESID 51 (D): N 124.704 124.704 126.528 -1.824 RESID 51 (D): C 173.725 173.725 175.377 -1.652 RESID 51 (D): CA 53.028 53.028 53.288 -0.259 RESID 51 (D): CB 43.829 43.829 42.829 1.000 RESID 51 (D): H 8.984 8.984 8.665 0.319 RESID 52 (L): N 120.943 120.943 122.081 -1.138 RESID 52 (L): C 173.045 173.045 174.538 -1.493 RESID 52 (L): CA 52.871 52.871 53.612 -0.741 RESID 52 (L): CB 44.253 44.253 46.090 -1.837 RESID 52 (L): H 9.081 9.081 8.395 0.686 RESID 53 (L): N 123.027 123.027 124.224 -1.197 RESID 53 (L): C 173.750 173.750 175.156 -1.406 RESID 53 (L): CA 52.333 52.333 53.536 -1.203 RESID 53 (L): CB 45.008 45.008 45.128 -0.120 RESID 53 (L): H 9.146 9.146 8.996 0.149 RESID 54 (I): N 126.562 126.562 126.837 -0.275 RESID 54 (I): C 175.132 175.132 175.019 0.113 RESID 54 (I): CA 58.598 58.598 60.079 -1.481 RESID 54 (I): CB 38.561 38.561 40.235 -1.674 RESID 54 (I): H 9.440 9.440 9.221 0.219 RESID 55 (I): N 126.879 126.879 127.980 -1.101 RESID 55 (I): C 175.655 175.655 175.189 0.466 RESID 55 (I): CA 57.561 57.561 60.102 -2.541 RESID 55 (I): CB 34.306 34.306 40.410 -6.104 RESID 55 (I): H 9.381 9.381 8.598 0.783 RESID 56 (V): N 128.936 128.936 124.380 4.556 RESID 56 (V): C 176.389 176.389 174.561 1.828 RESID 56 (V): CA 58.630 58.630 58.725 -0.095 RESID 56 (V): CB 32.784 32.784 32.679 0.105 RESID 56 (V): H 9.227 9.227 8.906 0.321 RESID 58 (E): N 112.423 112.423 120.025 -7.602 RESID 58 (E): C 175.946 175.946 176.346 -0.400 RESID 58 (E): CA 54.300 54.300 55.344 -1.044 RESID 58 (E): CB 32.097 32.097 31.232 0.865 RESID 58 (E): H 6.685 6.685 7.904 -1.219 RESID 59 (K): N 125.293 125.293 120.626 4.667 RESID 59 (K): C 179.248 179.248 176.257 2.991 RESID 59 (K): CA 59.774 59.774 57.524 2.250 RESID 59 (K): CB 31.077 31.077 32.527 -1.450 RESID 59 (K): H 9.108 9.108 8.560 0.548 RESID 60 (K): N 117.408 117.408 118.446 -1.038 RESID 60 (K): C 177.198 177.198 177.579 -0.381 RESID 60 (K): CA 58.213 58.213 58.158 0.055 RESID 60 (K): CB 30.583 30.583 32.983 -2.400 RESID 60 (K): H 9.102 9.102 7.757 1.345 RESID 61 (L): N 114.779 114.779 121.519 -6.740 RESID 61 (L): C 178.790 178.790 178.675 0.115 RESID 61 (L): CA 55.024 55.024 57.441 -2.417 RESID 61 (L): CB 40.864 40.864 41.520 -0.656 RESID 61 (L): H 7.455 7.455 8.417 -0.962 RESID 62 (L): N 119.629 119.629 117.824 1.805 RESID 62 (L): C 177.762 177.762 177.692 0.070 RESID 62 (L): CA 58.198 58.198 57.678 0.520 RESID 62 (L): CB 40.731 40.731 41.778 -1.047 RESID 62 (L): H 7.714 7.714 7.623 0.091 RESID 63 (K): N 112.921 112.921 115.162 -2.241 RESID 63 (K): C 175.386 175.386 177.481 -2.095 RESID 63 (K): CA 57.356 57.356 56.732 0.624 RESID 63 (K): CB 30.963 30.963 32.943 -1.980 RESID 63 (K): H 7.751 7.751 8.248 -0.497 RESID 64 (H): N 112.468 112.468 117.755 -5.287 RESID 64 (H): C 176.081 176.081 176.802 -0.721 RESID 64 (H): CA 55.769 55.769 58.969 -3.200 RESID 64 (H): CB 32.370 32.370 31.433 0.936 RESID 64 (H): H 7.697 7.697 7.636 0.061 RESID 65 (V): N 117.499 117.499 119.201 -1.702 RESID 65 (V): C 174.301 174.301 177.023 -2.722 RESID 65 (V): CA 66.330 66.330 64.666 1.664 RESID 65 (V): CB 29.360 29.360 31.105 -1.745 RESID 65 (V): H 6.917 6.917 7.359 -0.442 RESID 66 (L): N 113.873 113.873 118.699 -4.826 RESID 66 (L): CA 57.850 57.850 57.627 0.223 RESID 66 (L): CB 36.058 36.058 39.185 -3.127 RESID 66 (L): H 9.102 9.102 7.889 1.213 RESID 68 (N): N 110.792 110.792 115.790 -4.998 RESID 68 (N): C 174.877 174.877 173.475 1.402 RESID 68 (N): CA 50.815 50.815 52.962 -2.147 RESID 68 (N): CB 40.311 40.311 41.772 -1.461 RESID 68 (N): H 7.234 7.234 8.224 -0.990 RESID 69 (I): N 122.348 122.348 124.310 -1.962 RESID 69 (I): CA 59.912 59.912 60.225 -0.313 RESID 69 (I): CB 38.038 38.038 40.514 -2.476 RESID 69 (I): H 7.428 7.428 8.596 -1.168 RESID 70 (R): N 125.701 125.701 125.606 0.095 RESID 70 (R): C 174.596 174.596 173.812 0.784 RESID 70 (R): CA 53.161 53.161 54.451 -1.290 RESID 70 (R): CB 32.453 32.453 32.272 0.181 RESID 70 (R): H 9.083 9.083 8.697 0.386 RESID 71 (I): N 118.496 118.496 118.798 -0.302 RESID 71 (I): C 175.625 175.625 176.488 -0.863 RESID 71 (I): CA 59.776 59.776 60.136 -0.360 RESID 71 (I): CB 37.967 37.967 39.711 -1.744 RESID 71 (I): H 7.864 7.864 8.066 -0.202 RESID 72 (K): N 127.423 127.423 122.915 4.508 RESID 72 (K): C 177.659 177.659 176.338 1.321 RESID 72 (K): CA 57.428 57.428 55.793 1.635 RESID 72 (K): CB 31.374 31.374 32.479 -1.105 RESID 72 (K): H 8.720 8.720 8.951 -0.231 RESID 73 (G): N 112.604 112.604 112.345 0.259 RESID 73 (G): C 173.729 173.729 173.613 0.116 RESID 73 (G): CA 45.831 45.831 45.155 0.676 RESID 73 (G): H 8.930 8.930 8.793 0.137 RESID 74 (L): N 119.538 119.538 119.412 0.126 RESID 74 (L): C 175.802 175.802 174.837 0.965 RESID 74 (L): CA 53.661 53.661 53.769 -0.108 RESID 74 (L): CB 44.053 44.053 44.895 -0.842 RESID 74 (L): H 7.547 7.547 7.783 -0.236 RESID 75 (S): N 118.994 118.994 116.355 2.639 RESID 75 (S): C 173.111 173.111 172.769 0.342 RESID 75 (S): CA 57.696 57.696 57.866 -0.170 RESID 75 (S): CB 63.073 63.073 64.188 -1.115 RESID 75 (S): H 9.076 9.076 8.497 0.579 RESID 76 (F): N 117.802 117.802 120.680 -2.878 RESID 76 (F): C 173.564 173.564 175.011 -1.447 RESID 76 (F): CA 55.409 55.409 56.054 -0.645 RESID 76 (F): CB 41.843 41.843 41.837 0.006 RESID 76 (F): H 8.119 8.119 7.998 0.121 RESID 77 (S): N 113.918 113.918 117.694 -3.776 RESID 77 (S): C 173.194 173.194 174.581 -1.387 RESID 77 (S): CA 55.999 55.999 57.866 -1.867 RESID 77 (S): CB 65.218 65.218 63.928 1.290 RESID 77 (S): H 8.989 8.989 8.651 0.338 RESID 78 (V): N 123.662 123.662 124.257 -0.595 RESID 78 (V): C 176.057 176.057 176.262 -0.205 RESID 78 (V): CA 62.091 62.091 64.245 -2.154 RESID 78 (V): CB 32.294 32.294 31.508 0.786 RESID 78 (V): H 8.995 8.995 8.362 0.633 RESID 79 (K): N 129.417 129.417 128.608 0.809 RESID 79 (K): C 176.436 176.436 174.596 1.840 RESID 79 (K): CA 57.652 57.652 54.981 2.671 RESID 79 (K): CB 32.473 32.473 36.698 -4.225 RESID 79 (K): H 9.425 9.425 8.624 0.801 RESID 80 (V): N 108.616 108.616 122.147 -13.531 RESID 80 (V): CA 59.097 59.097 61.483 -2.386 RESID 80 (V): CB 34.082 34.082 33.706 0.376 RESID 80 (V): H 7.380 7.380 8.450 -1.070 RESID 81 (C): N 123.254 123.254 127.888 -4.634 RESID 81 (C): C 172.053 172.053 173.681 -1.628 RESID 81 (C): CA 59.739 59.739 57.719 2.020 RESID 81 (C): CB 27.332 27.332 28.040 -0.708 RESID 81 (C): H 9.759 9.759 8.807 0.952 RESID 82 (G): N 118.450 118.450 112.164 6.286 RESID 82 (G): C 171.814 171.814 174.486 -2.672 RESID 82 (G): CA 44.353 44.353 44.919 -0.566 RESID 82 (G): H 8.537 8.537 8.055 0.482 RESID 83 (E): N 113.964 113.964 120.390 -6.426 RESID 83 (E): C 179.320 179.320 176.476 2.844 RESID 83 (E): CA 57.675 57.675 57.194 0.481 RESID 83 (E): CB 29.907 29.907 29.541 0.366 RESID 83 (E): H 8.473 8.473 8.698 -0.225 RESID 84 (R): N 117.544 117.544 115.513 2.031 RESID 84 (R): C 177.252 177.252 175.537 1.715 RESID 84 (R): CA 54.504 54.504 55.239 -0.734 RESID 84 (R): CB 31.546 31.546 32.222 -0.676 RESID 84 (R): H 9.760 9.760 8.212 1.548 RESID 85 (K): N 124.160 124.160 119.555 4.605 RESID 85 (K): C 173.379 173.379 174.927 -1.548 RESID 85 (K): CA 55.232 55.232 55.482 -0.250 RESID 85 (K): CB 34.212 34.212 36.502 -2.290 RESID 85 (K): H 8.494 8.494 7.679 0.815 RESID 86 (C): N 126.472 126.472 120.460 6.012 RESID 86 (C): C 171.935 171.935 173.257 -1.322 RESID 86 (C): CA 55.878 55.878 57.416 -1.538 RESID 86 (C): CB 30.304 30.304 30.206 0.098 RESID 86 (C): H 9.221 9.221 9.118 0.102 RESID 87 (V): N 126.426 126.426 124.858 1.568 RESID 87 (V): C 173.760 173.760 174.264 -0.504 RESID 87 (V): CA 61.333 61.333 61.453 -0.119 RESID 87 (V): CB 33.338 33.338 33.073 0.265 RESID 87 (V): H 8.623 8.623 8.745 -0.122 RESID 88 (L): N 125.701 125.701 128.003 -2.302 RESID 88 (L): C 175.424 175.424 175.139 0.285 RESID 88 (L): CA 52.085 52.085 53.769 -1.684 RESID 88 (L): CB 44.544 44.544 46.274 -1.730 RESID 88 (L): H 9.592 9.592 8.933 0.659 RESID 89 (F): N 118.314 118.314 124.168 -5.854 RESID 89 (F): C 177.068 177.068 176.132 0.936 RESID 89 (F): CA 55.875 55.875 56.893 -1.018 RESID 89 (F): CB 38.837 38.837 38.938 -0.100 RESID 89 (F): H 8.979 8.979 9.126 -0.147 RESID 90 (I): N 119.039 119.039 119.463 -0.424 RESID 90 (I): C 173.692 173.692 174.750 -1.058 RESID 90 (I): CA 58.672 58.672 59.879 -1.207 RESID 90 (I): CB 40.183 40.183 39.745 0.438 RESID 90 (I): H 9.447 9.447 8.316 1.131 RESID 91 (E): N 122.801 122.801 126.165 -3.364 RESID 91 (E): C 175.565 175.565 174.682 0.883 RESID 91 (E): CA 54.465 54.465 55.061 -0.596 RESID 91 (E): CB 29.662 29.662 33.189 -3.527 RESID 91 (E): H 8.360 8.360 8.371 -0.011 RESID 92 (W): N 126.018 126.018 122.436 3.582 RESID 92 (W): C 175.070 175.070 175.062 0.008 RESID 92 (W): CA 56.190 56.190 56.722 -0.532 RESID 92 (W): CB 30.582 30.582 30.825 -0.243 RESID 92 (W): H 9.425 9.425 8.473 0.952 RESID 93 (E): N 126.381 126.381 120.056 6.325 RESID 93 (E): C 175.637 175.637 175.636 0.001 RESID 93 (E): CA 56.769 56.769 57.962 -1.193 RESID 93 (E): CB 25.944 25.944 28.058 -2.114 RESID 93 (E): H 8.914 8.914 9.191 -0.277 RESID 94 (K): N 107.891 107.891 111.287 -3.396 RESID 94 (K): C 175.359 175.359 175.958 -0.599 RESID 94 (K): CA 57.429 57.429 57.126 0.303 RESID 94 (K): CB 28.642 28.642 30.456 -1.814 RESID 94 (K): H 8.634 8.634 8.565 0.069 RESID 95 (K): N 120.490 120.490 118.713 1.777 RESID 95 (K): C 174.369 174.369 174.263 0.106 RESID 95 (K): CA 54.353 54.353 55.074 -0.721 RESID 95 (K): CB 34.463 34.463 35.804 -1.341 RESID 95 (K): H 7.924 7.924 7.620 0.304 RESID 96 (T): N 115.278 115.278 114.221 1.057 RESID 96 (T): C 174.317 174.317 173.322 0.995 RESID 96 (T): CA 61.203 61.203 60.574 0.629 RESID 96 (T): CB 69.348 69.348 70.060 -0.712 RESID 96 (T): H 7.967 7.967 7.824 0.143 RESID 97 (Y): N 123.254 123.254 125.228 -1.974 RESID 97 (Y): C 173.320 173.320 175.015 -1.695 RESID 97 (Y): CA 55.884 55.884 56.117 -0.233 RESID 97 (Y): CB 41.136 41.136 41.641 -0.505 RESID 97 (Y): H 9.232 9.232 8.931 0.301 RESID 98 (Q): N 122.574 122.574 118.602 3.972 RESID 98 (Q): C 172.781 172.781 174.311 -1.530 RESID 98 (Q): CA 55.171 55.171 54.819 0.352 RESID 98 (Q): CB 28.399 28.399 30.550 -2.151 RESID 98 (Q): H 9.000 9.000 8.801 0.199 RESID 99 (L): N 130.218 130.218 125.998 4.220 RESID 99 (L): C 172.806 172.806 174.225 -1.419 RESID 99 (L): CA 52.050 52.050 53.435 -1.385 RESID 99 (L): CB 44.752 44.752 45.336 -0.584 RESID 99 (L): H 9.246 9.246 8.985 0.261 RESID 100 (D): N 124.931 124.931 127.682 -2.751 RESID 100 (D): C 172.626 172.626 174.494 -1.868 RESID 100 (D): CA 50.430 50.430 53.491 -3.061 RESID 100 (D): CB 37.328 37.328 42.977 -5.649 RESID 100 (D): H 9.253 9.253 8.628 0.625 RESID 101 (L): N 119.402 119.402 119.876 -0.474 RESID 101 (L): C 173.869 173.869 174.529 -0.660 RESID 101 (L): CA 51.655 51.655 52.916 -1.261 RESID 101 (L): CB 44.166 44.166 43.826 0.340 RESID 101 (L): H 8.726 8.726 7.827 0.899 RESID 102 (F): N 117.952 117.952 120.239 -2.287 RESID 102 (F): C 175.853 175.853 175.531 0.322 RESID 102 (F): CA 53.282 53.282 55.201 -1.919 RESID 102 (F): CB 41.824 41.824 40.688 1.136 RESID 102 (F): H 8.236 8.236 8.917 -0.681 RESID 103 (T): N 106.853 106.853 119.324 -12.471 RESID 103 (T): C 175.154 175.154 173.778 1.376 RESID 103 (T): CA 57.685 57.685 60.167 -2.482 RESID 103 (T): CB 71.037 71.037 69.070 1.966 RESID 103 (T): H 7.917 7.917 8.448 -0.531 RESID 104 (A): N 122.348 122.348 128.413 -6.065 RESID 104 (A): C 175.947 175.947 174.596 1.351 RESID 104 (A): CA 49.807 49.807 50.525 -0.718 RESID 104 (A): CB 22.428 22.428 22.136 0.292 RESID 104 (A): H 8.930 8.930 8.990 -0.060 RESID 105 (L): N 119.855 119.855 119.059 0.796 RESID 105 (L): C 179.628 179.628 178.990 0.638 RESID 105 (L): CA 53.123 53.123 54.188 -1.065 RESID 105 (L): CB 41.334 41.334 43.382 -2.048 RESID 105 (L): H 8.316 8.316 9.097 -0.781 RESID 106 (A): N 123.662 123.662 124.289 -0.627 RESID 106 (A): C 181.056 181.056 179.186 1.870 RESID 106 (A): CA 56.349 56.349 55.217 1.132 RESID 106 (A): CB 17.315 17.315 18.385 -1.070 RESID 106 (A): H 8.306 8.306 8.635 -0.329 RESID 107 (E): N 114.825 114.825 115.465 -0.640 RESID 107 (E): C 177.854 177.854 176.677 1.177 RESID 107 (E): CA 58.386 58.386 57.990 0.396 RESID 107 (E): CB 27.844 27.844 28.292 -0.448 RESID 107 (E): H 9.754 9.754 8.775 0.979 RESID 108 (E): N 115.097 115.097 118.147 -3.050 RESID 108 (E): C 178.001 178.001 177.302 0.699 RESID 108 (E): CA 54.926 54.926 56.384 -1.458 RESID 108 (E): CB 30.001 30.001 29.725 0.276 RESID 108 (E): H 7.859 7.859 7.573 0.286 RESID 109 (K): N 118.360 118.360 121.356 -2.996 RESID 109 (K): C 172.691 172.691 176.311 -3.620 RESID 109 (K): CA 62.902 62.902 61.552 1.350 RESID 109 (K): CB 30.541 30.541 30.192 0.349 RESID 109 (K): H 7.660 7.660 7.349 0.311 RESID 111 (Y): N 114.054 114.054 118.246 -4.192 RESID 111 (Y): C 179.764 179.764 178.118 1.646 RESID 111 (Y): CA 58.998 58.998 59.751 -0.753 RESID 111 (Y): CB 35.956 35.956 36.821 -0.864 RESID 111 (Y): H 6.583 6.583 7.818 -1.235 RESID 112 (A): N 124.749 124.749 122.140 2.609 RESID 112 (A): C 179.430 179.430 179.499 -0.069 RESID 112 (A): CA 54.969 54.969 54.853 0.116 RESID 112 (A): CB 18.812 18.812 18.811 0.001 RESID 112 (A): H 8.753 8.753 8.616 0.137 RESID 113 (I): N 119.130 119.130 119.946 -0.816 RESID 113 (I): C 178.646 178.646 178.598 0.048 RESID 113 (I): CA 66.401 66.401 64.492 1.909 RESID 113 (I): CB 37.237 37.237 36.582 0.655 RESID 113 (I): H 8.946 8.946 8.563 0.383 RESID 114 (F): N 121.758 121.758 120.976 0.782 RESID 114 (F): C 177.954 177.954 176.954 1.000 RESID 114 (F): CA 59.777 59.777 61.880 -2.103 RESID 114 (F): CB 39.064 39.064 38.360 0.704 RESID 114 (F): H 7.940 7.940 8.444 -0.504 RESID 115 (H): N 116.547 116.547 119.137 -2.590 RESID 115 (H): C 176.161 176.161 176.648 -0.487 RESID 115 (H): CA 59.119 59.119 59.543 -0.424 RESID 115 (H): CB 31.067 31.067 29.659 1.408 RESID 115 (H): H 7.767 7.767 7.915 -0.148 RESID 116 (F): N 109.387 109.387 112.933 -3.546 RESID 116 (F): C 177.282 177.282 176.986 0.296 RESID 116 (F): CA 61.434 61.434 60.014 1.420 RESID 116 (F): CB 37.255 37.255 39.126 -1.871 RESID 116 (F): H 8.989 8.989 8.403 0.586 RESID 117 (T): N 116.864 116.864 115.138 1.726 RESID 117 (T): C 172.889 172.889 175.192 -2.303 RESID 117 (T): CA 66.997 66.997 65.273 1.724 RESID 117 (T): CB 67.948 67.948 69.281 -1.333 RESID 117 (T): H 7.988 7.988 7.977 0.011 RESID 118 (G): N 103.320 103.320 108.243 -4.923 RESID 118 (G): C 176.912 176.912 171.697 5.215 RESID 118 (G): CA 44.182 44.182 43.099 1.083 RESID 118 (G): H 6.550 6.550 7.608 -1.058 RESID 120 (V): N 120.671 120.671 125.561 -4.890 RESID 120 (V): C 176.283 176.283 177.141 -0.858 RESID 120 (V): CA 66.940 66.940 65.642 1.298 RESID 120 (V): CB 29.852 29.852 31.595 -1.743 RESID 120 (V): H 8.408 8.408 8.549 -0.141 RESID 121 (S): N 111.789 111.789 114.339 -2.550 RESID 121 (S): C 175.658 175.658 176.841 -1.183 RESID 121 (S): CA 60.814 60.814 61.915 -1.101 RESID 121 (S): CB 60.253 60.253 62.101 -1.848 RESID 121 (S): H 8.290 8.290 8.422 -0.132 RESID 122 (Y): N 123.254 123.254 122.630 0.624 RESID 122 (Y): C 174.611 174.611 177.735 -3.124 RESID 122 (Y): CA 58.546 58.546 60.789 -2.243 RESID 122 (Y): CB 38.139 38.139 38.249 -0.110 RESID 122 (Y): H 6.303 6.303 7.468 -1.165 RESID 123 (L): N 114.825 114.825 119.911 -5.086 RESID 123 (L): C 178.891 178.891 179.177 -0.286 RESID 123 (L): CA 56.779 56.779 58.122 -1.343 RESID 123 (L): CB 40.638 40.638 40.924 -0.286 RESID 123 (L): H 6.965 6.965 7.491 -0.526 RESID 124 (I): N 114.915 114.915 118.886 -3.971 RESID 124 (I): C 177.187 177.187 177.821 -0.634 RESID 124 (I): CA 64.431 64.431 65.493 -1.062 RESID 124 (I): CB 36.555 36.555 37.265 -0.710 RESID 124 (I): H 7.531 7.531 7.880 -0.349 RESID 125 (R): N 115.278 115.278 118.367 -3.089 RESID 125 (R): C 178.473 178.473 178.967 -0.494 RESID 125 (R): CA 58.459 58.459 58.990 -0.531 RESID 125 (R): CB 27.079 27.079 29.425 -2.346 RESID 125 (R): H 6.809 6.809 7.604 -0.795 RESID 126 (I): N 124.160 124.160 119.027 5.133 RESID 126 (I): C 178.172 178.172 177.540 0.632 RESID 126 (I): CA 60.927 60.927 62.741 -1.814 RESID 126 (I): CB 34.466 34.466 37.510 -3.044 RESID 126 (I): H 7.408 7.408 6.935 0.473 RESID 127 (R): N 117.136 117.136 121.093 -3.957 RESID 127 (R): C 179.227 179.227 178.606 0.621 RESID 127 (R): CA 60.216 60.216 59.583 0.633 RESID 127 (R): CB 27.789 27.789 29.294 -1.505 RESID 127 (R): H 8.230 8.230 8.158 0.072 RESID 128 (A): N 121.305 121.305 120.539 0.766 RESID 128 (A): C 179.933 179.933 179.326 0.607 RESID 128 (A): CA 54.706 54.706 55.028 -0.322 RESID 128 (A): CB 18.338 18.338 17.955 0.383 RESID 128 (A): H 8.666 8.666 7.907 0.759 RESID 129 (A): N 120.943 120.943 121.768 -0.825 RESID 129 (A): C 181.336 181.336 179.529 1.807 RESID 129 (A): CA 54.708 54.708 54.933 -0.225 RESID 129 (A): CB 16.860 16.860 18.319 -1.459 RESID 129 (A): H 7.837 7.837 7.426 0.411 RESID 130 (L): N 117.726 117.726 117.512 0.214 RESID 130 (L): C 179.432 179.432 179.786 -0.354 RESID 130 (L): CA 57.176 57.176 57.818 -0.642 RESID 130 (L): CB 40.566 40.566 41.806 -1.240 RESID 130 (L): H 8.114 8.114 8.078 0.036 RESID 131 (K): N 124.115 124.115 121.823 2.292 RESID 131 (K): C 181.452 181.452 179.350 2.102 RESID 131 (K): CA 58.886 58.886 58.999 -0.113 RESID 131 (K): CB 32.198 32.198 31.840 0.358 RESID 131 (K): H 8.849 8.849 8.132 0.717 RESID 132 (K): N 119.447 119.447 118.196 1.251 RESID 132 (K): C 177.607 177.607 177.987 -0.380 RESID 132 (K): CA 57.952 57.952 58.424 -0.472 RESID 132 (K): CB 31.425 31.425 31.849 -0.424 RESID 132 (K): H 7.778 7.778 7.969 -0.191 RESID 133 (K): N 116.638 116.638 115.644 0.994 RESID 133 (K): C 174.681 174.681 175.751 -1.070 RESID 133 (K): CA 55.078 55.078 55.425 -0.347 RESID 133 (K): CB 31.640 31.640 32.606 -0.966 RESID 133 (K): H 7.617 7.617 7.766 -0.149 RESID 134 (N): N 110.792 110.792 116.387 -5.595 RESID 134 (N): C 174.034 174.034 173.275 0.759 RESID 134 (N): CA 54.615 54.615 54.085 0.530 RESID 134 (N): CB 36.052 36.052 37.277 -1.225 RESID 134 (N): H 8.123 8.123 8.347 -0.224 RESID 135 (Y): N 115.867 115.867 117.869 -2.002 RESID 135 (Y): C 175.122 175.122 174.186 0.936 RESID 135 (Y): CA 56.752 56.752 55.993 0.758 RESID 135 (Y): CB 41.916 41.916 42.943 -1.026 RESID 135 (Y): H 8.133 8.133 7.718 0.415 RESID 136 (K): N 119.870 119.870 123.179 -3.309 RESID 136 (K): C 174.324 174.324 174.325 -0.001 RESID 136 (K): CA 55.181 55.181 54.829 0.352 RESID 136 (K): CB 34.073 34.073 36.106 -2.033 RESID 136 (K): H 9.234 9.234 8.953 0.281 RESID 137 (L): N 129.708 129.708 126.882 2.826 RESID 137 (L): C 173.798 173.798 174.660 -0.862 RESID 137 (L): CA 52.834 52.834 54.127 -1.293 RESID 137 (L): CB 44.983 44.983 43.688 1.296 RESID 137 (L): H 8.959 8.959 8.663 0.296 RESID 140 (Y): N 120.580 120.580 114.168 6.412 RESID 140 (Y): C 174.705 174.705 176.081 -1.376 RESID 140 (Y): CA 56.452 56.452 58.108 -1.655 RESID 140 (Y): CB 38.301 38.301 38.465 -0.164 RESID 140 (Y): H 8.962 8.962 7.363 1.599 RESID 141 (G): N 104.986 104.986 105.735 -0.749 RESID 141 (G): C 181.854 181.854 172.321 9.533 RESID 141 (G): CA 44.122 44.122 44.461 -0.339 RESID 141 (G): H 7.555 7.555 7.473 0.082 RESID 142 (L): N 118.269 118.269 121.500 -3.231 RESID 142 (L): C 174.067 174.067 175.771 -1.704 RESID 142 (L): CA 52.502 52.502 53.150 -0.648 RESID 142 (L): CB 44.542 44.542 42.851 1.691 RESID 142 (L): H 7.794 7.794 8.202 -0.408 RESID 143 (F): N 122.076 122.076 125.435 -3.359 RESID 143 (F): C 175.199 175.199 175.257 -0.058 RESID 143 (F): CA 56.032 56.032 57.558 -1.526 RESID 143 (F): CB 42.070 42.070 39.738 2.332 RESID 143 (F): H 9.522 9.522 9.553 -0.031 RESID 144 (K): N 121.305 121.305 125.125 -3.820 RESID 144 (K): C 176.917 176.917 176.786 0.131 RESID 144 (K): CA 55.356 55.356 54.195 1.161 RESID 144 (K): CB 33.679 33.679 33.280 0.399 RESID 144 (K): H 9.076 9.076 9.265 -0.189 RESID 145 (N): N 126.834 126.834 126.769 0.065 RESID 145 (N): C 175.070 175.070 174.742 0.328 RESID 145 (N): CA 54.764 54.764 54.112 0.652 RESID 145 (N): CB 36.430 36.430 37.713 -1.283 RESID 145 (N): H 9.618 9.618 9.008 0.610 RESID 146 (Q): N 110.112 110.112 110.156 -0.044 RESID 146 (Q): C 175.198 175.198 175.375 -0.177 RESID 146 (Q): CA 56.896 56.896 57.651 -0.756 RESID 146 (Q): CB 26.368 26.368 27.317 -0.949 RESID 146 (Q): H 9.140 9.140 8.759 0.381 RESID 147 (T): N 116.003 116.003 116.936 -0.933 RESID 147 (T): C 173.224 173.224 173.505 -0.281 RESID 147 (T): CA 61.450 61.450 61.757 -0.307 RESID 147 (T): CB 70.285 70.285 69.933 0.352 RESID 147 (T): H 8.069 8.069 7.700 0.369 RESID 148 (L): N 129.281 129.281 129.390 -0.109 RESID 148 (L): C 176.703 176.703 175.426 1.277 RESID 148 (L): CA 55.466 55.466 55.232 0.234 RESID 148 (L): CB 41.725 41.725 42.786 -1.061 RESID 148 (L): H 8.831 8.831 8.786 0.045 RESID 149 (V): N 130.189 130.189 127.049 3.140 RESID 149 (V): C 175.012 175.012 173.633 1.379 RESID 149 (V): CA 59.269 59.269 58.571 0.698 RESID 149 (V): CB 31.456 31.456 35.300 -3.844 RESID 149 (V): H 9.243 9.243 8.607 0.636 RESID 151 (L): N 123.481 123.481 117.818 5.663 RESID 151 (L): C 177.679 177.679 176.706 0.973 RESID 151 (L): CA 53.997 53.997 54.756 -0.759 RESID 151 (L): CB 43.619 43.619 42.644 0.975 RESID 151 (L): H 8.080 8.080 8.135 -0.055 RESID 152 (K): N 126.381 126.381 122.454 3.927 RESID 152 (K): C 175.115 175.115 174.878 0.237 RESID 152 (K): CA 54.596 54.596 56.008 -1.413 RESID 152 (K): CB 29.065 29.065 31.167 -2.102 RESID 152 (K): H 9.112 9.112 8.659 0.453 RESID 153 (I): N 113.737 113.737 114.967 -1.230 RESID 153 (I): C 175.748 175.748 173.463 2.285 RESID 153 (I): CA 58.389 58.389 59.594 -1.205 RESID 153 (I): CB 41.803 41.803 40.805 0.998 RESID 153 (I): H 7.304 7.304 7.327 -0.023 RESID 154 (T): N 110.656 110.656 111.442 -0.786 RESID 154 (T): C 174.864 174.864 173.088 1.776 RESID 154 (T): CA 62.141 62.141 62.324 -0.183 RESID 154 (T): CB 70.413 70.413 70.000 0.413 RESID 154 (T): H 9.382 9.382 8.289 1.093 RESID 155 (T): N 110.746 110.746 115.864 -5.118 RESID 155 (T): C 174.718 174.718 175.368 -0.650 RESID 155 (T): CA 58.785 58.785 61.016 -2.231 RESID 155 (T): CB 72.277 72.277 71.173 1.104 RESID 155 (T): H 7.746 7.746 7.698 0.048 RESID 156 (E): N 122.302 122.302 124.418 -2.116 RESID 156 (E): C 177.289 177.289 178.174 -0.885 RESID 156 (E): CA 58.824 58.824 60.906 -2.082 RESID 156 (E): CB 28.381 28.381 29.345 -0.964 RESID 156 (E): H 9.490 9.490 9.075 0.415 RESID 157 (K): N 118.905 118.905 118.191 0.714 RESID 157 (K): C 178.241 178.241 179.112 -0.871 RESID 157 (K): CA 59.765 59.765 58.226 1.539 RESID 157 (K): CB 31.278 31.278 31.918 -0.640 RESID 157 (K): H 8.329 8.329 8.288 0.041 RESID 158 (E): N 116.230 116.230 120.617 -4.387 RESID 158 (E): C 178.988 178.988 178.617 0.371 RESID 158 (E): CA 58.256 58.256 59.081 -0.825 RESID 158 (E): CB 29.058 29.058 29.003 0.055 RESID 158 (E): H 7.611 7.611 8.131 -0.520 RESID 159 (L): N 118.978 118.978 120.763 -1.785 RESID 159 (L): C 176.347 176.347 178.513 -2.166 RESID 159 (L): CA 53.239 53.239 58.415 -5.176 RESID 159 (L): CB 39.543 39.543 41.912 -2.369 RESID 159 (L): H 7.704 7.704 8.271 -0.567 RESID 160 (I): N 117.227 117.227 114.776 2.451 RESID 160 (I): C 177.219 177.219 177.445 -0.226 RESID 160 (I): CA 65.615 65.615 64.852 0.763 RESID 160 (I): CB 37.557 37.557 37.126 0.431 RESID 160 (I): H 7.886 7.886 7.390 0.496 RESID 161 (K): N 115.912 115.912 119.886 -3.974 RESID 161 (K): C 180.990 180.990 178.888 2.102 RESID 161 (K): CA 58.631 58.631 58.758 -0.127 RESID 161 (K): CB 30.748 30.748 32.093 -1.345 RESID 161 (K): H 7.536 7.536 7.665 -0.129 RESID 162 (E): N 120.852 120.852 121.033 -0.181 RESID 162 (E): C 178.793 178.793 177.773 1.020 RESID 162 (E): CA 57.982 57.982 58.659 -0.677 RESID 162 (E): CB 27.792 27.792 29.321 -1.529 RESID 162 (E): H 8.392 8.392 8.011 0.381 RESID 163 (L): N 115.912 115.912 117.834 -1.922 RESID 163 (L): C 176.370 176.370 177.970 -1.600 RESID 163 (L): CA 55.094 55.094 55.841 -0.747 RESID 163 (L): CB 41.174 41.174 42.961 -1.787 RESID 163 (L): H 8.031 8.031 7.876 0.155 RESID 164 (G): N 103.160 103.160 104.211 -1.051 RESID 164 (G): C 174.240 174.240 173.757 0.483 RESID 164 (G): CA 44.302 44.302 44.600 -0.298 RESID 164 (G): H 7.625 7.625 7.994 -0.369 RESID 165 (F): N 117.952 117.952 118.377 -0.425 RESID 165 (F): C 174.556 174.556 174.796 -0.240 RESID 165 (F): CA 55.465 55.465 55.639 -0.174 RESID 165 (F): CB 40.762 40.762 42.197 -1.435 RESID 165 (F): H 7.283 7.283 8.168 -0.885 RESID 166 (T): N 118.178 118.178 114.636 3.542 RESID 166 (T): C 175.306 175.306 173.942 1.364 RESID 166 (T): CA 63.466 63.466 60.491 2.975 RESID 166 (T): CB 68.721 68.721 70.646 -1.925 RESID 166 (T): H 9.678 9.678 8.567 1.111 RESID 167 (Y): N 128.239 128.239 124.185 4.054 RESID 167 (Y): C 173.297 173.297 175.342 -2.045 RESID 167 (Y): CA 60.412 60.412 59.701 0.711 RESID 167 (Y): CB 36.722 36.722 38.948 -2.226 RESID 167 (Y): H 9.264 9.264 8.676 0.588 RESID 168 (R): N 126.789 126.789 126.024 0.765 RESID 168 (R): C 175.297 175.297 174.929 0.368 RESID 168 (R): CA 52.765 52.765 54.493 -1.728 RESID 168 (R): CB 31.326 31.326 33.082 -1.756 RESID 168 (R): H 7.030 7.030 8.455 -1.425 RESID 169 (I): N 119.221 119.221 116.522 2.699 RESID 169 (I): C 174.522 174.522 174.757 -0.235 RESID 169 (I): CA 60.279 60.279 57.228 3.051 RESID 169 (I): CB 34.647 34.647 39.297 -4.650 RESID 169 (I): H 8.349 8.349 8.340 0.009 RESID 171 (K): N 111.335 111.335 116.762 -5.427 RESID 171 (K): C 176.638 176.638 177.757 -1.119 RESID 171 (K): CA 57.538 57.538 59.012 -1.474 RESID 171 (K): CB 31.967 31.967 31.720 0.247 RESID 171 (K): H 8.198 8.198 8.556 -0.358 RESID 172 (K): N 116.411 116.411 115.450 0.961 RESID 172 (K): C 175.331 175.331 176.795 -1.464 RESID 172 (K): CA 54.001 54.001 55.538 -1.537 RESID 172 (K): CB 31.818 31.818 33.457 -1.639 RESID 172 (K): H 7.843 7.843 7.608 0.235 RESID 173 (R): N 120.490 120.490 117.562 2.928 RESID 173 (R): C 172.830 172.830 175.141 -2.311 RESID 173 (R): CA 57.175 57.175 56.352 0.823 RESID 173 (R): CB 28.829 28.829 28.985 -0.156 RESID 173 (R): H 6.917 6.917 8.002 -1.085 N HA C CA CB H RESID 3 (T): 1.536 ----- 0.104 0.293 -0.053 0.565 RESID 4 (L): -2.287 ----- 0.069 0.134 -2.721 -0.914 RESID 5 (I): -0.217 ----- 0.506 -1.060 -0.295 0.124 RESID 6 (Q): -1.068 ----- 0.429 -1.352 0.116 -0.371 RESID 7 (G): 0.433 ----- -1.721 -0.082 ----- 0.696 RESID 8 (K): -1.596 ----- 1.315 2.049 -0.800 1.143 RESID 9 (K): -1.627 ----- ----- -0.668 -1.025 0.107 RESID 10 (I): 4.034 ----- 0.384 -0.477 -0.962 -0.348 RESID 11 (V): -1.717 ----- -1.325 0.432 -1.044 0.466 RESID 12 (N): -1.482 ----- 0.428 -0.497 -1.045 0.360 RESID 13 (H): -1.030 ----- -1.033 -0.585 -0.436 0.080 RESID 14 (L): -4.613 ----- 0.393 -0.955 -0.511 -0.561 RESID 15 (R): -2.668 ----- -0.940 0.974 -1.217 -0.128 RESID 16 (S): -4.836 ----- 0.544 -2.446 -0.452 -0.686 RESID 17 (R): -1.183 ----- -1.220 0.505 0.830 0.293 RESID 18 (L): 1.240 ----- 1.415 -0.700 -0.339 1.253 RESID 19 (A): 4.581 ----- -1.322 -0.992 0.947 0.979 RESID 20 (F): -2.454 ----- -0.128 -1.019 0.376 0.134 RESID 21 (E): 1.437 ----- -0.807 -0.723 -2.279 -1.136 RESID 22 (Y): 4.437 ----- 0.045 -2.403 0.112 0.506 RESID 23 (N): 1.842 ----- 0.128 -0.678 -1.643 0.044 RESID 24 (G): -0.123 ----- -0.527 0.021 ----- 0.463 RESID 25 (Q): -2.200 ----- -1.273 -1.297 0.298 -0.305 RESID 26 (L): 2.591 ----- -0.361 0.090 -3.148 0.202 RESID 27 (I): 5.128 ----- 0.963 0.699 -2.689 -0.084 RESID 28 (K): -1.594 ----- 1.186 1.308 -1.575 0.078 RESID 29 (I): 9.239 ----- 1.606 0.481 -3.683 0.275 RESID 30 (L): 8.445 ----- 1.313 1.410 -4.246 0.880 RESID 31 (S): 0.960 ----- 1.854 -0.243 -1.149 0.365 RESID 32 (K): -4.282 ----- 0.504 0.845 -0.172 -0.124 RESID 33 (N): 3.712 ----- -1.364 -1.093 -3.186 -0.146 RESID 34 (I): -0.773 ----- 0.388 0.700 -1.714 -0.349 RESID 35 (V): 4.555 ----- 0.933 -0.140 -2.158 0.647 RESID 36 (A): -1.272 ----- 0.156 1.045 -0.639 0.376 RESID 37 (V): -4.686 ----- -1.438 -0.053 -1.321 0.544 RESID 38 (G): 1.776 ----- -2.000 -0.825 ----- 0.719 RESID 39 (S): -3.591 ----- -1.312 -2.048 -1.571 1.481 RESID 40 (L): -3.952 ----- 2.617 1.813 1.144 -0.280 RESID 41 (R): 4.662 ----- -0.354 1.808 -3.467 -0.854 RESID 42 (R): -7.816 ----- -3.557 -0.076 -2.514 -0.605 RESID 43 (E): -5.054 ----- 0.579 -0.883 -2.378 -0.228 RESID 44 (E): -3.174 ----- -1.698 0.364 -2.043 -0.582 RESID 45 (K): -1.681 ----- 2.372 2.568 -2.554 -0.367 RESID 46 (M): -6.410 ----- -0.083 -3.350 -0.692 0.047 RESID 47 (L): -1.590 ----- 2.331 -1.116 -0.467 1.434 RESID 48 (N): 1.315 ----- 0.686 1.388 -1.918 0.326 RESID 49 (D): 0.474 ----- 0.072 -1.391 -3.676 -0.267 RESID 50 (V): 0.197 ----- -2.306 1.017 -0.116 0.573 RESID 51 (D): -1.824 ----- -1.652 -0.259 1.000 0.319 RESID 52 (L): -1.138 ----- -1.493 -0.741 -1.837 0.686 RESID 53 (L): -1.197 ----- -1.406 -1.203 -0.120 0.149 RESID 54 (I): -0.275 ----- 0.113 -1.481 -1.674 0.219 RESID 55 (I): -1.101 ----- 0.466 -2.541 -6.104 0.783 RESID 56 (V): 4.556 ----- 1.828 -0.095 0.105 0.321 RESID 58 (E): -7.602 ----- -0.400 -1.044 0.865 -1.219 RESID 59 (K): 4.667 ----- 2.991 2.250 -1.450 0.548 RESID 60 (K): -1.038 ----- -0.381 0.055 -2.400 1.345 RESID 61 (L): -6.740 ----- 0.115 -2.417 -0.656 -0.962 RESID 62 (L): 1.805 ----- 0.070 0.520 -1.047 0.091 RESID 63 (K): -2.241 ----- -2.095 0.624 -1.980 -0.497 RESID 64 (H): -5.287 ----- -0.721 -3.200 0.936 0.061 RESID 65 (V): -1.702 ----- -2.722 1.664 -1.745 -0.442 RESID 66 (L): -4.826 ----- ----- 0.223 -3.127 1.213 RESID 68 (N): -4.998 ----- 1.402 -2.147 -1.461 -0.990 RESID 69 (I): -1.962 ----- ----- -0.313 -2.476 -1.168 RESID 70 (R): 0.095 ----- 0.784 -1.290 0.181 0.386 RESID 71 (I): -0.302 ----- -0.863 -0.360 -1.744 -0.202 RESID 72 (K): 4.508 ----- 1.321 1.635 -1.105 -0.231 RESID 73 (G): 0.259 ----- 0.116 0.676 ----- 0.137 RESID 74 (L): 0.126 ----- 0.965 -0.108 -0.842 -0.236 RESID 75 (S): 2.639 ----- 0.342 -0.170 -1.115 0.579 RESID 76 (F): -2.878 ----- -1.447 -0.645 0.006 0.121 RESID 77 (S): -3.776 ----- -1.387 -1.867 1.290 0.338 RESID 78 (V): -0.595 ----- -0.205 -2.154 0.786 0.633 RESID 79 (K): 0.809 ----- 1.840 2.671 -4.225 0.801 RESID 80 (V): -13.531 ----- ----- -2.386 0.376 -1.070 RESID 81 (C): -4.634 ----- -1.628 2.020 -0.708 0.952 RESID 82 (G): 6.286 ----- -2.672 -0.566 ----- 0.482 RESID 83 (E): -6.426 ----- 2.844 0.481 0.366 -0.225 RESID 84 (R): 2.031 ----- 1.715 -0.734 -0.676 1.548 RESID 85 (K): 4.605 ----- -1.548 -0.250 -2.290 0.815 RESID 86 (C): 6.012 ----- -1.322 -1.538 0.098 0.102 RESID 87 (V): 1.568 ----- -0.504 -0.119 0.265 -0.122 RESID 88 (L): -2.302 ----- 0.285 -1.684 -1.730 0.659 RESID 89 (F): -5.854 ----- 0.936 -1.018 -0.100 -0.147 RESID 90 (I): -0.424 ----- -1.058 -1.207 0.438 1.131 RESID 91 (E): -3.364 ----- 0.883 -0.596 -3.527 -0.011 RESID 92 (W): 3.582 ----- 0.008 -0.532 -0.243 0.952 RESID 93 (E): 6.325 ----- 0.001 -1.193 -2.114 -0.277 RESID 94 (K): -3.396 ----- -0.599 0.303 -1.814 0.069 RESID 95 (K): 1.777 ----- 0.106 -0.721 -1.341 0.304 RESID 96 (T): 1.057 ----- 0.995 0.629 -0.712 0.143 RESID 97 (Y): -1.974 ----- -1.695 -0.233 -0.505 0.301 RESID 98 (Q): 3.972 ----- -1.530 0.352 -2.151 0.199 RESID 99 (L): 4.220 ----- -1.419 -1.385 -0.584 0.261 RESID 100 (D): -2.751 ----- -1.868 -3.061 -5.649 0.625 RESID 101 (L): -0.474 ----- -0.660 -1.261 0.340 0.899 RESID 102 (F): -2.287 ----- 0.322 -1.919 1.136 -0.681 RESID 103 (T): -12.471 ----- 1.376 -2.482 1.966 -0.531 RESID 104 (A): -6.065 ----- 1.351 -0.718 0.292 -0.060 RESID 105 (L): 0.796 ----- 0.638 -1.065 -2.048 -0.781 RESID 106 (A): -0.627 ----- 1.870 1.132 -1.070 -0.329 RESID 107 (E): -0.640 ----- 1.177 0.396 -0.448 0.979 RESID 108 (E): -3.050 ----- 0.699 -1.458 0.276 0.286 RESID 109 (K): -2.996 ----- -3.620 1.350 0.349 0.311 RESID 111 (Y): -4.192 ----- 1.646 -0.753 -0.864 -1.235 RESID 112 (A): 2.609 ----- -0.069 0.116 0.001 0.137 RESID 113 (I): -0.816 ----- 0.048 1.909 0.655 0.383 RESID 114 (F): 0.782 ----- 1.000 -2.103 0.704 -0.504 RESID 115 (H): -2.590 ----- -0.487 -0.424 1.408 -0.148 RESID 116 (F): -3.546 ----- 0.296 1.420 -1.871 0.586 RESID 117 (T): 1.726 ----- -2.303 1.724 -1.333 0.011 RESID 118 (G): -4.923 ----- 5.215 1.083 ----- -1.058 RESID 120 (V): -4.890 ----- -0.858 1.298 -1.743 -0.141 RESID 121 (S): -2.550 ----- -1.183 -1.101 -1.848 -0.132 RESID 122 (Y): 0.624 ----- -3.124 -2.243 -0.110 -1.165 RESID 123 (L): -5.086 ----- -0.286 -1.343 -0.286 -0.526 RESID 124 (I): -3.971 ----- -0.634 -1.062 -0.710 -0.349 RESID 125 (R): -3.089 ----- -0.494 -0.531 -2.346 -0.795 RESID 126 (I): 5.133 ----- 0.632 -1.814 -3.044 0.473 RESID 127 (R): -3.957 ----- 0.621 0.633 -1.505 0.072 RESID 128 (A): 0.766 ----- 0.607 -0.322 0.383 0.759 RESID 129 (A): -0.825 ----- 1.807 -0.225 -1.459 0.411 RESID 130 (L): 0.214 ----- -0.354 -0.642 -1.240 0.036 RESID 131 (K): 2.292 ----- 2.102 -0.113 0.358 0.717 RESID 132 (K): 1.251 ----- -0.380 -0.472 -0.424 -0.191 RESID 133 (K): 0.994 ----- -1.070 -0.347 -0.966 -0.149 RESID 134 (N): -5.595 ----- 0.759 0.530 -1.225 -0.224 RESID 135 (Y): -2.002 ----- 0.936 0.758 -1.026 0.415 RESID 136 (K): -3.309 ----- -0.001 0.352 -2.033 0.281 RESID 137 (L): 2.826 ----- -0.862 -1.293 1.296 0.296 RESID 140 (Y): 6.412 ----- -1.376 -1.655 -0.164 1.599 RESID 141 (G): -0.749 ----- 9.533 -0.339 ----- 0.082 RESID 142 (L): -3.231 ----- -1.704 -0.648 1.691 -0.408 RESID 143 (F): -3.359 ----- -0.058 -1.526 2.332 -0.031 RESID 144 (K): -3.820 ----- 0.131 1.161 0.399 -0.189 RESID 145 (N): 0.065 ----- 0.328 0.652 -1.283 0.610 RESID 146 (Q): -0.044 ----- -0.177 -0.756 -0.949 0.381 RESID 147 (T): -0.933 ----- -0.281 -0.307 0.352 0.369 RESID 148 (L): -0.109 ----- 1.277 0.234 -1.061 0.045 RESID 149 (V): 3.140 ----- 1.379 0.698 -3.844 0.636 RESID 151 (L): 5.663 ----- 0.973 -0.759 0.975 -0.055 RESID 152 (K): 3.927 ----- 0.237 -1.413 -2.102 0.453 RESID 153 (I): -1.230 ----- 2.285 -1.205 0.998 -0.023 RESID 154 (T): -0.786 ----- 1.776 -0.183 0.413 1.093 RESID 155 (T): -5.118 ----- -0.650 -2.231 1.104 0.048 RESID 156 (E): -2.116 ----- -0.885 -2.082 -0.964 0.415 RESID 157 (K): 0.714 ----- -0.871 1.539 -0.640 0.041 RESID 158 (E): -4.387 ----- 0.371 -0.825 0.055 -0.520 RESID 159 (L): -1.785 ----- -2.166 -5.176 -2.369 -0.567 RESID 160 (I): 2.451 ----- -0.226 0.763 0.431 0.496 RESID 161 (K): -3.974 ----- 2.102 -0.127 -1.345 -0.129 RESID 162 (E): -0.181 ----- 1.020 -0.677 -1.529 0.381 RESID 163 (L): -1.922 ----- -1.600 -0.747 -1.787 0.155 RESID 164 (G): -1.051 ----- 0.483 -0.298 ----- -0.369 RESID 165 (F): -0.425 ----- -0.240 -0.174 -1.435 -0.885 RESID 166 (T): 3.542 ----- 1.364 2.975 -1.925 1.111 RESID 167 (Y): 4.054 ----- -2.045 0.711 -2.226 0.588 RESID 168 (R): 0.765 ----- 0.368 -1.728 -1.756 -1.425 RESID 169 (I): 2.699 ----- -0.235 3.051 -4.650 0.009 RESID 171 (K): -5.427 ----- -1.119 -1.474 0.247 -0.358 RESID 172 (K): 0.961 ----- -1.464 -1.537 -1.639 0.235 RESID 173 (R): 2.928 ----- -2.311 0.823 -0.156 -1.085 DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 164 Average Difference: 0.644 +/- 3.625 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: 1.557 ppm Count: 160 Average Difference: -0.008 +/- 1.562 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 164 Average Difference: 0.341 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 156 Average Difference: 0.985 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 164 Average Difference: -0.112 +/- 0.617 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 115.846 4.091 RESID 2 (L): C 175.307 175.307 174.806 0.501 RESID 2 (L): CA 54.292 54.292 53.948 0.344 RESID 2 (L): CB 42.684 42.684 44.361 -1.677 RESID 2 (L): H 9.251 9.251 7.829 1.422 RESID 3 (T): N 111.335 111.335 109.302 2.033 RESID 3 (T): C 175.854 175.854 175.495 0.359 RESID 3 (T): CA 60.540 60.540 60.220 0.320 RESID 3 (T): CB 70.782 70.782 70.433 0.349 RESID 3 (T): H 8.677 8.677 8.145 0.532 RESID 4 (L): N 120.988 120.988 123.649 -2.661 RESID 4 (L): C 178.391 178.391 178.325 0.066 RESID 4 (L): CA 58.064 58.064 58.508 -0.444 RESID 4 (L): CB 39.261 39.261 42.222 -2.961 RESID 4 (L): H 7.746 7.746 7.830 -0.084 RESID 5 (I): N 114.236 114.236 113.750 0.486 RESID 5 (I): C 178.339 178.339 177.809 0.530 RESID 5 (I): CA 63.582 63.582 64.445 -0.863 RESID 5 (I): CB 36.799 36.799 37.082 -0.283 RESID 5 (I): H 7.821 7.821 7.806 0.015 RESID 6 (Q): N 120.399 120.399 121.032 -0.633 RESID 6 (Q): C 178.783 178.783 178.408 0.375 RESID 6 (Q): CA 58.220 58.220 59.159 -0.939 RESID 6 (Q): CB 28.115 28.115 28.038 0.077 RESID 6 (Q): H 7.810 7.810 7.757 0.053 RESID 7 (G): N 106.277 106.277 105.655 0.622 RESID 7 (G): C 174.554 174.554 176.062 -1.508 RESID 7 (G): CA 46.934 46.934 47.020 -0.087 RESID 7 (G): H 8.733 8.733 8.306 0.427 RESID 8 (K): N 119.991 119.991 121.400 -1.409 RESID 8 (K): C 179.433 179.433 177.926 1.507 RESID 8 (K): CA 59.892 59.892 58.198 1.694 RESID 8 (K): CB 31.332 31.332 32.306 -0.974 RESID 8 (K): H 8.688 8.688 7.137 1.551 RESID 9 (K): N 119.175 119.175 120.425 -1.250 RESID 9 (K): CA 59.382 59.382 59.658 -0.276 RESID 9 (K): CB 31.435 31.435 32.263 -0.828 RESID 9 (K): H 8.015 8.015 7.963 0.052 RESID 10 (I): N 120.308 120.308 116.048 4.260 RESID 10 (I): C 177.766 177.766 177.354 0.412 RESID 10 (I): CA 64.676 64.676 64.663 0.013 RESID 10 (I): CB 36.313 36.313 37.559 -1.246 RESID 10 (I): H 7.967 7.967 8.212 -0.245 RESID 11 (V): N 119.130 119.130 121.261 -2.131 RESID 11 (V): C 176.606 176.606 178.061 -1.455 RESID 11 (V): CA 67.640 67.640 65.931 1.709 RESID 11 (V): CB 30.209 30.209 30.511 -0.301 RESID 11 (V): H 8.128 8.128 7.652 0.476 RESID 12 (N): N 115.822 115.822 118.408 -2.586 RESID 12 (N): C 177.375 177.375 176.539 0.836 RESID 12 (N): CA 55.970 55.970 56.728 -0.758 RESID 12 (N): CB 37.563 37.563 38.796 -1.233 RESID 12 (N): H 8.203 8.203 8.039 0.164 RESID 13 (H): N 117.659 117.659 117.390 0.269 RESID 13 (H): C 177.287 177.287 178.093 -0.806 RESID 13 (H): CA 58.687 58.687 57.651 1.036 RESID 13 (H): CB 30.021 30.021 30.436 -0.415 RESID 13 (H): H 7.861 7.861 7.533 0.328 RESID 14 (L): N 115.595 115.595 119.609 -4.014 RESID 14 (L): C 179.092 179.092 178.485 0.607 RESID 14 (L): CA 56.641 56.641 57.664 -1.024 RESID 14 (L): CB 41.020 41.020 41.736 -0.716 RESID 14 (L): H 8.376 8.376 8.974 -0.598 RESID 15 (R): N 115.006 115.006 116.072 -1.066 RESID 15 (R): C 176.265 176.265 177.311 -1.046 RESID 15 (R): CA 59.884 59.884 58.347 1.537 RESID 15 (R): CB 29.072 29.072 30.031 -0.959 RESID 15 (R): H 8.074 8.074 8.489 -0.415 RESID 16 (S): N 107.778 107.778 114.304 -6.526 RESID 16 (S): C 176.009 176.009 174.943 1.066 RESID 16 (S): CA 57.244 57.244 59.039 -1.795 RESID 16 (S): CB 63.525 63.525 64.899 -1.374 RESID 16 (S): H 7.136 7.136 8.008 -0.872 RESID 17 (R): N 121.532 121.532 121.152 0.380 RESID 17 (R): C 174.482 174.482 175.641 -1.159 RESID 17 (R): CA 56.322 56.322 54.953 1.369 RESID 17 (R): CB 31.830 31.830 30.963 0.867 RESID 17 (R): H 7.913 7.913 7.677 0.236 RESID 18 (L): N 121.305 121.305 119.492 1.813 RESID 18 (L): C 176.283 176.283 175.928 0.355 RESID 18 (L): CA 54.698 54.698 55.153 -0.455 RESID 18 (L): CB 43.055 43.055 42.996 0.059 RESID 18 (L): H 8.812 8.812 7.470 1.342 RESID 19 (A): N 125.293 125.293 120.147 5.146 RESID 19 (A): C 173.780 173.780 175.284 -1.504 RESID 19 (A): CA 50.802 50.802 51.857 -1.055 RESID 19 (A): CB 22.853 22.853 21.961 0.892 RESID 19 (A): H 8.790 8.790 7.811 0.979 RESID 20 (F): N 113.117 113.117 115.271 -2.154 RESID 20 (F): C 172.708 172.708 172.864 -0.156 RESID 20 (F): CA 55.598 55.598 56.489 -0.891 RESID 20 (F): CB 41.725 41.725 42.381 -0.656 RESID 20 (F): H 8.925 8.925 8.730 0.195 RESID 21 (E): N 121.532 121.532 122.777 -1.245 RESID 21 (E): C 174.830 174.830 175.163 -0.333 RESID 21 (E): CA 54.963 54.963 54.441 0.522 RESID 21 (E): CB 30.343 30.343 32.717 -2.374 RESID 21 (E): H 7.972 7.972 8.986 -1.014 RESID 22 (Y): N 125.339 125.339 129.524 -4.185 RESID 22 (Y): C 174.864 174.864 175.548 -0.684 RESID 22 (Y): CA 55.288 55.288 55.526 -0.238 RESID 22 (Y): CB 39.859 39.859 39.364 0.495 RESID 22 (Y): H 9.016 9.016 8.718 0.298 RESID 23 (N): N 127.024 127.024 127.506 -0.482 RESID 23 (N): C 175.410 175.410 175.167 0.243 RESID 23 (N): CA 53.054 53.054 54.344 -1.290 RESID 23 (N): CB 36.261 36.261 37.695 -1.434 RESID 23 (N): H 9.181 9.181 9.598 -0.417 RESID 24 (G): N 102.755 102.755 103.245 -0.490 RESID 24 (G): C 173.626 173.626 174.557 -0.931 RESID 24 (G): CA 44.935 44.935 45.091 -0.156 RESID 24 (G): H 8.666 8.666 8.623 0.043 RESID 25 (Q): N 118.722 118.722 120.313 -1.591 RESID 25 (Q): C 173.657 173.657 175.063 -1.406 RESID 25 (Q): CA 53.233 53.233 55.112 -1.879 RESID 25 (Q): CB 30.805 30.805 30.039 0.766 RESID 25 (Q): H 7.708 7.708 8.143 -0.435 RESID 26 (L): N 123.526 123.526 122.281 1.245 RESID 26 (L): C 175.842 175.842 176.528 -0.686 RESID 26 (L): CA 53.986 53.986 53.886 0.100 RESID 26 (L): CB 40.807 40.807 43.545 -2.738 RESID 26 (L): H 8.543 8.543 8.315 0.228 RESID 27 (I): N 129.462 129.462 124.843 4.619 RESID 27 (I): C 175.085 175.085 174.136 0.949 RESID 27 (I): CA 58.973 58.973 59.751 -0.778 RESID 27 (I): CB 35.552 35.552 40.385 -4.833 RESID 27 (I): H 8.989 8.989 8.900 0.089 RESID 28 (K): N 125.157 125.157 126.307 -1.150 RESID 28 (K): C 176.725 176.725 175.637 1.088 RESID 28 (K): CA 56.810 56.810 56.306 0.504 RESID 28 (K): CB 31.817 31.817 33.100 -1.283 RESID 28 (K): H 8.311 8.311 8.356 -0.045 RESID 29 (I): N 125.565 125.565 120.344 5.221 RESID 29 (I): C 175.685 175.685 174.900 0.785 RESID 29 (I): CA 60.405 60.405 59.883 0.521 RESID 29 (I): CB 37.031 37.031 40.228 -3.197 RESID 29 (I): H 8.209 8.209 7.820 0.389 RESID 30 (L): N 127.831 127.831 119.127 8.704 RESID 30 (L): C 178.794 178.794 178.065 0.729 RESID 30 (L): CA 54.443 54.443 53.586 0.857 RESID 30 (L): CB 40.836 40.836 43.720 -2.884 RESID 30 (L): H 9.027 9.027 8.435 0.592 RESID 31 (S): N 116.864 116.864 118.100 -1.236 RESID 31 (S): C 177.464 177.464 176.687 0.777 RESID 31 (S): CA 61.180 61.180 61.295 -0.115 RESID 31 (S): CB 62.105 62.105 62.578 -0.473 RESID 31 (S): H 8.887 8.887 8.912 -0.025 RESID 32 (K): N 114.825 114.825 121.329 -6.504 RESID 32 (K): C 176.243 176.243 177.455 -1.212 RESID 32 (K): CA 57.292 57.292 57.938 -0.646 RESID 32 (K): CB 30.266 30.266 32.171 -1.905 RESID 32 (K): H 8.290 8.290 8.378 -0.088 RESID 33 (N): N 117.564 117.564 116.271 1.293 RESID 33 (N): C 172.253 172.253 173.864 -1.611 RESID 33 (N): CA 52.091 52.091 53.347 -1.256 RESID 33 (N): CB 38.339 38.339 39.512 -1.173 RESID 33 (N): H 8.051 8.051 7.970 0.081 RESID 34 (I): N 118.949 118.949 120.305 -1.356 RESID 34 (I): C 175.343 175.343 174.857 0.486 RESID 34 (I): CA 60.553 60.553 60.035 0.518 RESID 34 (I): CB 38.867 38.867 41.608 -2.740 RESID 34 (I): H 7.670 7.670 7.700 -0.030 RESID 35 (V): N 128.355 128.355 127.042 1.313 RESID 35 (V): C 175.543 175.543 174.440 1.103 RESID 35 (V): CA 60.014 60.014 59.907 0.107 RESID 35 (V): CB 34.231 34.231 34.724 -0.493 RESID 35 (V): H 9.698 9.698 9.350 0.348 RESID 36 (A): N 129.553 129.553 132.243 -2.690 RESID 36 (A): C 177.015 177.015 176.671 0.344 RESID 36 (A): CA 52.396 52.396 51.809 0.587 RESID 36 (A): CB 17.622 17.622 18.111 -0.489 RESID 36 (A): H 8.917 8.917 8.572 0.345 RESID 37 (V): N 115.006 115.006 120.536 -5.530 RESID 37 (V): C 174.649 174.649 175.038 -0.389 RESID 37 (V): CA 59.321 59.321 59.394 -0.073 RESID 37 (V): CB 32.386 32.386 34.338 -1.952 RESID 37 (V): H 8.214 8.214 7.583 0.631 RESID 38 (G): N 109.387 109.387 106.833 2.554 RESID 38 (G): C 174.152 174.152 175.811 -1.659 RESID 38 (G): CA 45.497 45.497 44.918 0.579 RESID 38 (G): H 8.677 8.677 7.813 0.864 RESID 39 (S): N 116.776 116.776 118.657 -1.881 RESID 39 (S): C 175.129 175.129 177.065 -1.936 RESID 39 (S): CA 60.036 60.036 61.744 -1.708 RESID 39 (S): CB 61.522 61.522 63.113 -1.591 RESID 39 (S): H 9.705 9.705 8.831 0.874 RESID 40 (L): N 113.696 113.696 122.191 -8.495 RESID 40 (L): C 180.558 180.558 178.147 2.411 RESID 40 (L): CA 58.373 58.373 57.562 0.811 RESID 40 (L): CB 41.877 41.877 41.856 0.021 RESID 40 (L): H 7.311 7.311 8.097 -0.786 RESID 41 (R): N 121.162 121.162 117.510 3.652 RESID 41 (R): C 176.964 176.964 177.097 -0.133 RESID 41 (R): CA 58.451 58.451 56.796 1.655 RESID 41 (R): CB 28.205 28.205 30.196 -1.991 RESID 41 (R): H 6.999 6.999 7.686 -0.687 RESID 42 (R): N 111.109 111.109 118.044 -6.935 RESID 42 (R): C 172.564 172.564 175.216 -2.652 RESID 42 (R): CA 56.380 56.380 55.517 0.863 RESID 42 (R): CB 28.349 28.349 30.639 -2.290 RESID 42 (R): H 7.041 7.041 7.588 -0.547 RESID 43 (E): N 111.924 111.924 116.633 -4.709 RESID 43 (E): C 176.202 176.202 175.491 0.711 RESID 43 (E): CA 56.454 56.454 57.220 -0.766 RESID 43 (E): CB 25.301 25.301 27.345 -2.044 RESID 43 (E): H 7.757 7.757 7.893 -0.136 RESID 44 (E): N 117.861 117.861 119.705 -1.844 RESID 44 (E): C 175.197 175.197 175.783 -0.586 RESID 44 (E): CA 56.128 56.128 56.145 -0.018 RESID 44 (E): CB 28.559 28.559 30.951 -2.392 RESID 44 (E): H 7.461 7.461 7.920 -0.459 RESID 45 (K): N 115.051 115.051 116.114 -1.063 RESID 45 (K): C 177.733 177.733 175.023 2.710 RESID 45 (K): CA 59.055 59.055 56.856 2.199 RESID 45 (K): CB 32.027 32.027 34.295 -2.268 RESID 45 (K): H 8.123 8.123 8.624 -0.501 RESID 46 (M): N 114.009 114.009 120.624 -6.615 RESID 46 (M): C 174.067 174.067 174.152 -0.085 RESID 46 (M): CA 52.477 52.477 54.925 -2.448 RESID 46 (M): CB 33.974 33.974 34.112 -0.138 RESID 46 (M): H 7.767 7.767 7.471 0.296 RESID 47 (L): N 120.263 120.263 124.674 -4.411 RESID 47 (L): C 177.669 177.669 177.345 0.324 RESID 47 (L): CA 52.201 52.201 54.188 -1.987 RESID 47 (L): CB 42.908 42.908 43.926 -1.018 RESID 47 (L): H 9.481 9.481 8.499 0.982 RESID 48 (N): N 118.632 118.632 117.171 1.461 RESID 48 (N): C 174.715 174.715 174.244 0.471 RESID 48 (N): CA 55.501 55.501 52.984 2.517 RESID 48 (N): CB 38.828 38.828 40.360 -1.532 RESID 48 (N): H 9.388 9.388 8.778 0.610 RESID 49 (D): N 115.867 115.867 118.829 -2.962 RESID 49 (D): C 174.111 174.111 174.286 -0.175 RESID 49 (D): CA 51.201 51.201 53.665 -2.464 RESID 49 (D): CB 40.077 40.077 43.518 -3.441 RESID 49 (D): H 7.670 7.670 7.662 0.008 RESID 50 (V): N 119.185 119.185 121.246 -2.061 RESID 50 (V): C 172.333 172.333 173.993 -1.660 RESID 50 (V): CA 61.915 61.915 61.486 0.429 RESID 50 (V): CB 32.965 32.965 33.787 -0.822 RESID 50 (V): H 8.339 8.339 7.997 0.342 RESID 51 (D): N 124.704 124.704 126.671 -1.967 RESID 51 (D): C 173.725 173.725 175.171 -1.446 RESID 51 (D): CA 53.028 53.028 53.651 -0.623 RESID 51 (D): CB 43.829 43.829 43.652 0.177 RESID 51 (D): H 8.984 8.984 8.373 0.611 RESID 52 (L): N 120.943 120.943 123.196 -2.253 RESID 52 (L): C 173.045 173.045 173.886 -0.841 RESID 52 (L): CA 52.871 52.871 54.633 -1.762 RESID 52 (L): CB 44.253 44.253 46.694 -2.441 RESID 52 (L): H 9.081 9.081 8.582 0.499 RESID 53 (L): N 123.027 123.027 127.420 -4.393 RESID 53 (L): C 173.750 173.750 174.590 -0.840 RESID 53 (L): CA 52.333 52.333 52.834 -0.501 RESID 53 (L): CB 45.008 45.008 45.981 -0.973 RESID 53 (L): H 9.146 9.146 9.258 -0.112 RESID 54 (I): N 126.562 126.562 127.105 -0.543 RESID 54 (I): C 175.132 175.132 175.265 -0.133 RESID 54 (I): CA 58.598 58.598 59.953 -1.355 RESID 54 (I): CB 38.561 38.561 39.807 -1.246 RESID 54 (I): H 9.440 9.440 9.326 0.114 RESID 55 (I): N 126.879 126.879 126.876 0.003 RESID 55 (I): C 175.655 175.655 175.436 0.219 RESID 55 (I): CA 57.561 57.561 59.814 -2.253 RESID 55 (I): CB 34.306 34.306 39.830 -5.524 RESID 55 (I): H 9.381 9.381 8.088 1.293 RESID 56 (V): N 128.936 128.936 122.513 6.423 RESID 56 (V): C 176.389 176.389 174.803 1.586 RESID 56 (V): CA 58.630 58.630 58.233 0.397 RESID 56 (V): CB 32.784 32.784 34.204 -1.420 RESID 56 (V): H 9.227 9.227 8.556 0.671 RESID 58 (E): N 112.423 112.423 118.220 -5.797 RESID 58 (E): C 175.946 175.946 176.401 -0.455 RESID 58 (E): CA 54.300 54.300 55.253 -0.953 RESID 58 (E): CB 32.097 32.097 30.894 1.203 RESID 58 (E): H 6.685 6.685 7.959 -1.274 RESID 59 (K): N 125.293 125.293 120.592 4.701 RESID 59 (K): C 179.248 179.248 175.736 3.512 RESID 59 (K): CA 59.774 59.774 56.912 2.862 RESID 59 (K): CB 31.077 31.077 32.170 -1.093 RESID 59 (K): H 9.108 9.108 8.778 0.330 RESID 60 (K): N 117.408 117.408 118.312 -0.904 RESID 60 (K): C 177.198 177.198 177.175 0.023 RESID 60 (K): CA 58.213 58.213 56.742 1.471 RESID 60 (K): CB 30.583 30.583 33.028 -2.445 RESID 60 (K): H 9.102 9.102 7.569 1.533 RESID 61 (L): N 114.779 114.779 121.613 -6.834 RESID 61 (L): C 178.790 178.790 178.580 0.210 RESID 61 (L): CA 55.024 55.024 57.772 -2.748 RESID 61 (L): CB 40.864 40.864 41.586 -0.722 RESID 61 (L): H 7.455 7.455 8.441 -0.986 RESID 62 (L): N 119.629 119.629 119.082 0.547 RESID 62 (L): C 177.762 177.762 178.122 -0.360 RESID 62 (L): CA 58.198 58.198 58.105 0.093 RESID 62 (L): CB 40.731 40.731 41.829 -1.098 RESID 62 (L): H 7.714 7.714 7.639 0.075 RESID 63 (K): N 112.921 112.921 116.056 -3.135 RESID 63 (K): C 175.386 175.386 177.583 -2.197 RESID 63 (K): CA 57.356 57.356 57.966 -0.610 RESID 63 (K): CB 30.963 30.963 32.059 -1.096 RESID 63 (K): H 7.751 7.751 7.994 -0.243 RESID 64 (H): N 112.468 112.468 115.934 -3.466 RESID 64 (H): C 176.081 176.081 176.399 -0.318 RESID 64 (H): CA 55.769 55.769 57.775 -2.006 RESID 64 (H): CB 32.370 32.370 30.408 1.962 RESID 64 (H): H 7.697 7.697 7.444 0.253 RESID 65 (V): N 117.499 117.499 118.648 -1.149 RESID 65 (V): C 174.301 174.301 176.776 -2.475 RESID 65 (V): CA 66.330 66.330 64.109 2.221 RESID 65 (V): CB 29.360 29.360 31.129 -1.769 RESID 65 (V): H 6.917 6.917 7.125 -0.208 RESID 66 (L): N 113.873 113.873 119.119 -5.246 RESID 66 (L): CA 57.850 57.850 57.779 0.071 RESID 66 (L): CB 36.058 36.058 39.760 -3.702 RESID 66 (L): H 9.102 9.102 7.306 1.796 RESID 68 (N): N 110.792 110.792 116.894 -6.102 RESID 68 (N): C 174.877 174.877 173.300 1.577 RESID 68 (N): CA 50.815 50.815 52.270 -1.455 RESID 68 (N): CB 40.311 40.311 40.418 -0.107 RESID 68 (N): H 7.234 7.234 8.273 -1.039 RESID 69 (I): N 122.348 122.348 125.229 -2.881 RESID 69 (I): CA 59.912 59.912 60.096 -0.184 RESID 69 (I): CB 38.038 38.038 40.643 -2.605 RESID 69 (I): H 7.428 7.428 8.595 -1.167 RESID 70 (R): N 125.701 125.701 126.069 -0.368 RESID 70 (R): C 174.596 174.596 173.659 0.937 RESID 70 (R): CA 53.161 53.161 54.654 -1.492 RESID 70 (R): CB 32.453 32.453 32.474 -0.021 RESID 70 (R): H 9.083 9.083 8.751 0.332 RESID 71 (I): N 118.496 118.496 118.562 -0.066 RESID 71 (I): C 175.625 175.625 176.239 -0.614 RESID 71 (I): CA 59.776 59.776 59.644 0.132 RESID 71 (I): CB 37.967 37.967 40.496 -2.529 RESID 71 (I): H 7.864 7.864 8.306 -0.442 RESID 72 (K): N 127.423 127.423 124.020 3.403 RESID 72 (K): C 177.659 177.659 177.103 0.556 RESID 72 (K): CA 57.428 57.428 56.394 1.034 RESID 72 (K): CB 31.374 31.374 32.592 -1.218 RESID 72 (K): H 8.720 8.720 8.858 -0.138 RESID 73 (G): N 112.604 112.604 113.111 -0.507 RESID 73 (G): C 173.729 173.729 173.583 0.146 RESID 73 (G): CA 45.831 45.831 45.307 0.524 RESID 73 (G): H 8.930 8.930 8.961 -0.031 RESID 74 (L): N 119.538 119.538 119.531 0.007 RESID 74 (L): C 175.802 175.802 175.041 0.761 RESID 74 (L): CA 53.661 53.661 53.528 0.133 RESID 74 (L): CB 44.053 44.053 45.432 -1.379 RESID 74 (L): H 7.547 7.547 7.787 -0.240 RESID 75 (S): N 118.994 118.994 117.584 1.410 RESID 75 (S): C 173.111 173.111 173.175 -0.064 RESID 75 (S): CA 57.696 57.696 57.902 -0.206 RESID 75 (S): CB 63.073 63.073 63.449 -0.376 RESID 75 (S): H 9.076 9.076 8.667 0.409 RESID 76 (F): N 117.802 117.802 121.373 -3.571 RESID 76 (F): C 173.564 173.564 174.512 -0.948 RESID 76 (F): CA 55.409 55.409 55.874 -0.465 RESID 76 (F): CB 41.843 41.843 42.052 -0.209 RESID 76 (F): H 8.119 8.119 7.933 0.186 RESID 77 (S): N 113.918 113.918 117.525 -3.607 RESID 77 (S): C 173.194 173.194 173.230 -0.036 RESID 77 (S): CA 55.999 55.999 57.487 -1.488 RESID 77 (S): CB 65.218 65.218 65.577 -0.359 RESID 77 (S): H 8.989 8.989 8.406 0.583 RESID 78 (V): N 123.662 123.662 125.915 -2.253 RESID 78 (V): C 176.057 176.057 175.781 0.276 RESID 78 (V): CA 62.091 62.091 62.624 -0.533 RESID 78 (V): CB 32.294 32.294 31.627 0.667 RESID 78 (V): H 8.995 8.995 8.743 0.252 RESID 79 (K): N 129.417 129.417 129.565 -0.148 RESID 79 (K): C 176.436 176.436 174.650 1.786 RESID 79 (K): CA 57.652 57.652 54.205 3.447 RESID 79 (K): CB 32.473 32.473 36.061 -3.588 RESID 79 (K): H 9.425 9.425 8.715 0.710 RESID 80 (V): N 108.616 108.616 121.987 -13.371 RESID 80 (V): CA 59.097 59.097 61.241 -2.144 RESID 80 (V): CB 34.082 34.082 33.319 0.763 RESID 80 (V): H 7.380 7.380 8.466 -1.086 RESID 81 (C): N 123.254 123.254 126.896 -3.642 RESID 81 (C): C 172.053 172.053 173.884 -1.831 RESID 81 (C): CA 59.739 59.739 57.732 2.007 RESID 81 (C): CB 27.332 27.332 30.378 -3.046 RESID 81 (C): H 9.759 9.759 8.563 1.196 RESID 82 (G): N 118.450 118.450 113.718 4.732 RESID 82 (G): C 171.814 171.814 174.910 -3.096 RESID 82 (G): CA 44.353 44.353 46.576 -2.223 RESID 82 (G): H 8.537 8.537 8.456 0.081 RESID 83 (E): N 113.964 113.964 121.970 -8.006 RESID 83 (E): C 179.320 179.320 177.322 1.998 RESID 83 (E): CA 57.675 57.675 57.105 0.570 RESID 83 (E): CB 29.907 29.907 30.316 -0.409 RESID 83 (E): H 8.473 8.473 8.801 -0.328 RESID 84 (R): N 117.544 117.544 117.429 0.115 RESID 84 (R): C 177.252 177.252 175.636 1.616 RESID 84 (R): CA 54.504 54.504 55.261 -0.757 RESID 84 (R): CB 31.546 31.546 31.238 0.308 RESID 84 (R): H 9.760 9.760 8.351 1.409 RESID 85 (K): N 124.160 124.160 120.495 3.665 RESID 85 (K): C 173.379 173.379 175.624 -2.245 RESID 85 (K): CA 55.232 55.232 56.763 -1.531 RESID 85 (K): CB 34.212 34.212 34.180 0.032 RESID 85 (K): H 8.494 8.494 7.711 0.783 RESID 86 (C): N 126.472 126.472 118.809 7.663 RESID 86 (C): C 171.935 171.935 173.006 -1.071 RESID 86 (C): CA 55.878 55.878 57.702 -1.824 RESID 86 (C): CB 30.304 30.304 30.431 -0.127 RESID 86 (C): H 9.221 9.221 8.213 1.008 RESID 87 (V): N 126.426 126.426 123.416 3.010 RESID 87 (V): C 173.760 173.760 173.908 -0.148 RESID 87 (V): CA 61.333 61.333 60.603 0.730 RESID 87 (V): CB 33.338 33.338 34.153 -0.815 RESID 87 (V): H 8.623 8.623 8.793 -0.170 RESID 88 (L): N 125.701 125.701 126.993 -1.292 RESID 88 (L): C 175.424 175.424 175.318 0.106 RESID 88 (L): CA 52.085 52.085 53.064 -0.979 RESID 88 (L): CB 44.544 44.544 46.160 -1.616 RESID 88 (L): H 9.592 9.592 8.796 0.796 RESID 89 (F): N 118.314 118.314 122.847 -4.533 RESID 89 (F): C 177.068 177.068 176.107 0.961 RESID 89 (F): CA 55.875 55.875 56.536 -0.661 RESID 89 (F): CB 38.837 38.837 38.814 0.023 RESID 89 (F): H 8.979 8.979 8.617 0.362 RESID 90 (I): N 119.039 119.039 119.887 -0.848 RESID 90 (I): C 173.692 173.692 175.334 -1.642 RESID 90 (I): CA 58.672 58.672 60.474 -1.802 RESID 90 (I): CB 40.183 40.183 39.097 1.086 RESID 90 (I): H 9.447 9.447 8.120 1.327 RESID 91 (E): N 122.801 122.801 125.158 -2.357 RESID 91 (E): C 175.565 175.565 175.224 0.341 RESID 91 (E): CA 54.465 54.465 54.967 -0.502 RESID 91 (E): CB 29.662 29.662 31.666 -2.004 RESID 91 (E): H 8.360 8.360 8.661 -0.301 RESID 92 (W): N 126.018 126.018 119.796 6.222 RESID 92 (W): C 175.070 175.070 175.166 -0.096 RESID 92 (W): CA 56.190 56.190 56.699 -0.509 RESID 92 (W): CB 30.582 30.582 31.192 -0.610 RESID 92 (W): H 9.425 9.425 8.563 0.862 RESID 93 (E): N 126.381 126.381 120.893 5.488 RESID 93 (E): C 175.637 175.637 175.634 0.003 RESID 93 (E): CA 56.769 56.769 57.858 -1.089 RESID 93 (E): CB 25.944 25.944 28.003 -2.059 RESID 93 (E): H 8.914 8.914 9.197 -0.283 RESID 94 (K): N 107.891 107.891 111.895 -4.004 RESID 94 (K): C 175.359 175.359 175.567 -0.208 RESID 94 (K): CA 57.429 57.429 56.864 0.565 RESID 94 (K): CB 28.642 28.642 30.627 -1.985 RESID 94 (K): H 8.634 8.634 8.613 0.021 RESID 95 (K): N 120.490 120.490 118.988 1.502 RESID 95 (K): C 174.369 174.369 174.282 0.087 RESID 95 (K): CA 54.353 54.353 55.183 -0.830 RESID 95 (K): CB 34.463 34.463 35.977 -1.514 RESID 95 (K): H 7.924 7.924 7.634 0.290 RESID 96 (T): N 115.278 115.278 113.061 2.217 RESID 96 (T): C 174.317 174.317 173.249 1.068 RESID 96 (T): CA 61.203 61.203 60.298 0.904 RESID 96 (T): CB 69.348 69.348 70.255 -0.907 RESID 96 (T): H 7.967 7.967 7.771 0.196 RESID 97 (Y): N 123.254 123.254 124.780 -1.526 RESID 97 (Y): C 173.320 173.320 174.656 -1.336 RESID 97 (Y): CA 55.884 55.884 55.824 0.060 RESID 97 (Y): CB 41.136 41.136 41.599 -0.463 RESID 97 (Y): H 9.232 9.232 9.041 0.191 RESID 98 (Q): N 122.574 122.574 118.027 4.547 RESID 98 (Q): C 172.781 172.781 174.352 -1.571 RESID 98 (Q): CA 55.171 55.171 54.994 0.177 RESID 98 (Q): CB 28.399 28.399 31.412 -3.013 RESID 98 (Q): H 9.000 9.000 8.913 0.087 RESID 99 (L): N 130.218 130.218 124.791 5.427 RESID 99 (L): C 172.806 172.806 174.306 -1.500 RESID 99 (L): CA 52.050 52.050 53.554 -1.504 RESID 99 (L): CB 44.752 44.752 45.221 -0.469 RESID 99 (L): H 9.246 9.246 8.982 0.264 RESID 100 (D): N 124.931 124.931 126.973 -2.042 RESID 100 (D): C 172.626 172.626 174.384 -1.758 RESID 100 (D): CA 50.430 50.430 52.895 -2.465 RESID 100 (D): CB 37.328 37.328 42.109 -4.781 RESID 100 (D): H 9.253 9.253 8.664 0.589 RESID 101 (L): N 119.402 119.402 119.805 -0.403 RESID 101 (L): C 173.869 173.869 174.404 -0.535 RESID 101 (L): CA 51.655 51.655 52.886 -1.231 RESID 101 (L): CB 44.166 44.166 43.405 0.761 RESID 101 (L): H 8.726 8.726 7.456 1.270 RESID 102 (F): N 117.952 117.952 119.642 -1.690 RESID 102 (F): C 175.853 175.853 175.345 0.508 RESID 102 (F): CA 53.282 53.282 56.162 -2.880 RESID 102 (F): CB 41.824 41.824 42.287 -0.463 RESID 102 (F): H 8.236 8.236 8.972 -0.736 RESID 103 (T): N 106.853 106.853 117.690 -10.837 RESID 103 (T): C 175.154 175.154 173.834 1.320 RESID 103 (T): CA 57.685 57.685 60.405 -2.720 RESID 103 (T): CB 71.037 71.037 69.527 1.510 RESID 103 (T): H 7.917 7.917 8.551 -0.634 RESID 104 (A): N 122.348 122.348 128.757 -6.409 RESID 104 (A): C 175.947 175.947 174.929 1.018 RESID 104 (A): CA 49.807 49.807 50.294 -0.487 RESID 104 (A): CB 22.428 22.428 22.286 0.142 RESID 104 (A): H 8.930 8.930 8.687 0.243 RESID 105 (L): N 119.855 119.855 118.759 1.096 RESID 105 (L): C 179.628 179.628 178.954 0.674 RESID 105 (L): CA 53.123 53.123 54.208 -1.085 RESID 105 (L): CB 41.334 41.334 43.492 -2.158 RESID 105 (L): H 8.316 8.316 8.439 -0.123 RESID 106 (A): N 123.662 123.662 124.317 -0.655 RESID 106 (A): C 181.056 181.056 177.768 3.288 RESID 106 (A): CA 56.349 56.349 55.106 1.243 RESID 106 (A): CB 17.315 17.315 18.570 -1.254 RESID 106 (A): H 8.306 8.306 8.225 0.081 RESID 107 (E): N 114.825 114.825 113.821 1.004 RESID 107 (E): C 177.854 177.854 176.931 0.923 RESID 107 (E): CA 58.386 58.386 57.983 0.403 RESID 107 (E): CB 27.844 27.844 28.914 -1.070 RESID 107 (E): H 9.754 9.754 8.609 1.145 RESID 108 (E): N 115.097 115.097 118.874 -3.777 RESID 108 (E): C 178.001 178.001 177.659 0.342 RESID 108 (E): CA 54.926 54.926 55.843 -0.917 RESID 108 (E): CB 30.001 30.001 29.009 0.992 RESID 108 (E): H 7.859 7.859 7.620 0.239 RESID 109 (K): N 118.360 118.360 121.438 -3.078 RESID 109 (K): C 172.691 172.691 176.174 -3.483 RESID 109 (K): CA 62.902 62.902 62.229 0.673 RESID 109 (K): CB 30.541 30.541 30.738 -0.198 RESID 109 (K): H 7.660 7.660 7.278 0.382 RESID 111 (Y): N 114.054 114.054 118.730 -4.676 RESID 111 (Y): C 179.764 179.764 177.917 1.847 RESID 111 (Y): CA 58.998 58.998 60.946 -1.948 RESID 111 (Y): CB 35.956 35.956 37.337 -1.381 RESID 111 (Y): H 6.583 6.583 8.332 -1.749 RESID 112 (A): N 124.749 124.749 122.542 2.207 RESID 112 (A): C 179.430 179.430 179.589 -0.159 RESID 112 (A): CA 54.969 54.969 54.566 0.403 RESID 112 (A): CB 18.812 18.812 18.919 -0.107 RESID 112 (A): H 8.753 8.753 8.751 0.002 RESID 113 (I): N 119.130 119.130 119.924 -0.794 RESID 113 (I): C 178.646 178.646 178.555 0.091 RESID 113 (I): CA 66.401 66.401 64.326 2.075 RESID 113 (I): CB 37.237 37.237 36.499 0.738 RESID 113 (I): H 8.946 8.946 8.531 0.415 RESID 114 (F): N 121.758 121.758 121.029 0.729 RESID 114 (F): C 177.954 177.954 177.135 0.819 RESID 114 (F): CA 59.777 59.777 61.322 -1.545 RESID 114 (F): CB 39.064 39.064 38.380 0.684 RESID 114 (F): H 7.940 7.940 8.311 -0.371 RESID 115 (H): N 116.547 116.547 118.783 -2.236 RESID 115 (H): C 176.161 176.161 176.755 -0.594 RESID 115 (H): CA 59.119 59.119 59.335 -0.216 RESID 115 (H): CB 31.067 31.067 29.660 1.407 RESID 115 (H): H 7.767 7.767 7.768 -0.001 RESID 116 (F): N 109.387 109.387 114.398 -5.011 RESID 116 (F): C 177.282 177.282 177.135 0.147 RESID 116 (F): CA 61.434 61.434 60.060 1.374 RESID 116 (F): CB 37.255 37.255 39.186 -1.931 RESID 116 (F): H 8.989 8.989 8.222 0.767 RESID 117 (T): N 116.864 116.864 111.900 4.964 RESID 117 (T): C 172.889 172.889 175.484 -2.595 RESID 117 (T): CA 66.997 66.997 64.315 2.682 RESID 117 (T): CB 67.948 67.948 69.542 -1.594 RESID 117 (T): H 7.988 7.988 8.074 -0.086 RESID 118 (G): N 103.320 103.320 110.123 -6.803 RESID 118 (G): C 176.912 176.912 171.327 5.585 RESID 118 (G): CA 44.182 44.182 42.804 1.378 RESID 118 (G): H 6.550 6.550 7.293 -0.743 RESID 120 (V): N 120.671 120.671 126.707 -6.036 RESID 120 (V): C 176.283 176.283 177.260 -0.977 RESID 120 (V): CA 66.940 66.940 65.747 1.193 RESID 120 (V): CB 29.852 29.852 31.849 -1.997 RESID 120 (V): H 8.408 8.408 8.499 -0.091 RESID 121 (S): N 111.789 111.789 114.948 -3.159 RESID 121 (S): C 175.658 175.658 176.544 -0.886 RESID 121 (S): CA 60.814 60.814 61.498 -0.684 RESID 121 (S): CB 60.253 60.253 62.292 -2.039 RESID 121 (S): H 8.290 8.290 8.308 -0.018 RESID 122 (Y): N 123.254 123.254 122.954 0.300 RESID 122 (Y): C 174.611 174.611 177.124 -2.513 RESID 122 (Y): CA 58.546 58.546 60.811 -2.265 RESID 122 (Y): CB 38.139 38.139 38.379 -0.240 RESID 122 (Y): H 6.303 6.303 7.392 -1.089 RESID 123 (L): N 114.825 114.825 120.314 -5.489 RESID 123 (L): C 178.891 178.891 179.165 -0.274 RESID 123 (L): CA 56.779 56.779 57.967 -1.188 RESID 123 (L): CB 40.638 40.638 40.932 -0.294 RESID 123 (L): H 6.965 6.965 7.701 -0.736 RESID 124 (I): N 114.915 114.915 118.843 -3.928 RESID 124 (I): C 177.187 177.187 177.858 -0.671 RESID 124 (I): CA 64.431 64.431 65.686 -1.255 RESID 124 (I): CB 36.555 36.555 37.484 -0.929 RESID 124 (I): H 7.531 7.531 8.126 -0.595 RESID 125 (R): N 115.278 115.278 120.087 -4.809 RESID 125 (R): C 178.473 178.473 178.561 -0.088 RESID 125 (R): CA 58.459 58.459 59.103 -0.644 RESID 125 (R): CB 27.079 27.079 29.450 -2.371 RESID 125 (R): H 6.809 6.809 7.532 -0.723 RESID 126 (I): N 124.160 124.160 118.908 5.252 RESID 126 (I): C 178.172 178.172 177.846 0.326 RESID 126 (I): CA 60.927 60.927 64.220 -3.293 RESID 126 (I): CB 34.466 34.466 37.330 -2.864 RESID 126 (I): H 7.408 7.408 7.434 -0.026 RESID 127 (R): N 117.136 117.136 120.275 -3.139 RESID 127 (R): C 179.227 179.227 178.563 0.664 RESID 127 (R): CA 60.216 60.216 58.957 1.259 RESID 127 (R): CB 27.789 27.789 29.797 -2.008 RESID 127 (R): H 8.230 8.230 7.691 0.539 RESID 128 (A): N 121.305 121.305 119.036 2.269 RESID 128 (A): C 179.933 179.933 178.577 1.356 RESID 128 (A): CA 54.706 54.706 54.540 0.166 RESID 128 (A): CB 18.338 18.338 18.479 -0.141 RESID 128 (A): H 8.666 8.666 8.594 0.072 RESID 129 (A): N 120.943 120.943 120.937 0.006 RESID 129 (A): C 181.336 181.336 179.569 1.767 RESID 129 (A): CA 54.708 54.708 54.009 0.699 RESID 129 (A): CB 16.860 16.860 18.686 -1.827 RESID 129 (A): H 7.837 7.837 7.339 0.498 RESID 130 (L): N 117.726 117.726 119.786 -2.060 RESID 130 (L): C 179.432 179.432 179.205 0.227 RESID 130 (L): CA 57.176 57.176 57.928 -0.752 RESID 130 (L): CB 40.566 40.566 41.795 -1.229 RESID 130 (L): H 8.114 8.114 7.848 0.266 RESID 131 (K): N 124.115 124.115 120.464 3.651 RESID 131 (K): C 181.452 181.452 179.507 1.945 RESID 131 (K): CA 58.886 58.886 58.919 -0.033 RESID 131 (K): CB 32.198 32.198 31.873 0.325 RESID 131 (K): H 8.849 8.849 7.958 0.891 RESID 132 (K): N 119.447 119.447 118.742 0.705 RESID 132 (K): C 177.607 177.607 178.048 -0.441 RESID 132 (K): CA 57.952 57.952 58.657 -0.705 RESID 132 (K): CB 31.425 31.425 31.728 -0.303 RESID 132 (K): H 7.778 7.778 7.708 0.070 RESID 133 (K): N 116.638 116.638 116.204 0.434 RESID 133 (K): C 174.681 174.681 176.055 -1.374 RESID 133 (K): CA 55.078 55.078 55.813 -0.735 RESID 133 (K): CB 31.640 31.640 32.264 -0.624 RESID 133 (K): H 7.617 7.617 7.383 0.234 RESID 134 (N): N 110.792 110.792 116.297 -5.505 RESID 134 (N): C 174.034 174.034 173.291 0.743 RESID 134 (N): CA 54.615 54.615 54.100 0.515 RESID 134 (N): CB 36.052 36.052 37.162 -1.110 RESID 134 (N): H 8.123 8.123 8.391 -0.268 RESID 135 (Y): N 115.867 115.867 117.311 -1.444 RESID 135 (Y): C 175.122 175.122 174.065 1.057 RESID 135 (Y): CA 56.752 56.752 56.118 0.634 RESID 135 (Y): CB 41.916 41.916 43.117 -1.201 RESID 135 (Y): H 8.133 8.133 8.121 0.012 RESID 136 (K): N 119.870 119.870 122.924 -3.054 RESID 136 (K): C 174.324 174.324 174.362 -0.038 RESID 136 (K): CA 55.181 55.181 54.851 0.330 RESID 136 (K): CB 34.073 34.073 35.805 -1.732 RESID 136 (K): H 9.234 9.234 9.062 0.172 RESID 137 (L): N 129.708 129.708 127.855 1.853 RESID 137 (L): C 173.798 173.798 175.151 -1.353 RESID 137 (L): CA 52.834 52.834 54.377 -1.543 RESID 137 (L): CB 44.983 44.983 43.569 1.414 RESID 137 (L): H 8.959 8.959 8.813 0.146 RESID 140 (Y): N 120.580 120.580 114.276 6.304 RESID 140 (Y): C 174.705 174.705 175.136 -0.431 RESID 140 (Y): CA 56.452 56.452 57.174 -0.722 RESID 140 (Y): CB 38.301 38.301 40.365 -2.064 RESID 140 (Y): H 8.962 8.962 7.235 1.727 RESID 141 (G): N 104.986 104.986 105.688 -0.702 RESID 141 (G): C 181.854 181.854 171.826 10.028 RESID 141 (G): CA 44.122 44.122 44.978 -0.856 RESID 141 (G): H 7.555 7.555 7.612 -0.057 RESID 142 (L): N 118.269 118.269 121.193 -2.924 RESID 142 (L): C 174.067 174.067 175.451 -1.384 RESID 142 (L): CA 52.502 52.502 53.225 -0.723 RESID 142 (L): CB 44.542 44.542 43.896 0.646 RESID 142 (L): H 7.794 7.794 8.241 -0.447 RESID 143 (F): N 122.076 122.076 124.868 -2.792 RESID 143 (F): C 175.199 175.199 175.296 -0.097 RESID 143 (F): CA 56.032 56.032 57.480 -1.448 RESID 143 (F): CB 42.070 42.070 39.891 2.179 RESID 143 (F): H 9.522 9.522 9.611 -0.089 RESID 144 (K): N 121.305 121.305 124.731 -3.426 RESID 144 (K): C 176.917 176.917 176.738 0.179 RESID 144 (K): CA 55.356 55.356 54.629 0.727 RESID 144 (K): CB 33.679 33.679 33.653 0.027 RESID 144 (K): H 9.076 9.076 9.273 -0.197 RESID 145 (N): N 126.834 126.834 126.478 0.356 RESID 145 (N): C 175.070 175.070 174.512 0.558 RESID 145 (N): CA 54.764 54.764 54.194 0.570 RESID 145 (N): CB 36.430 36.430 37.544 -1.114 RESID 145 (N): H 9.618 9.618 9.295 0.323 RESID 146 (Q): N 110.112 110.112 110.207 -0.095 RESID 146 (Q): C 175.198 175.198 174.971 0.227 RESID 146 (Q): CA 56.896 56.896 57.529 -0.633 RESID 146 (Q): CB 26.368 26.368 27.560 -1.192 RESID 146 (Q): H 9.140 9.140 8.675 0.465 RESID 147 (T): N 116.003 116.003 116.419 -0.416 RESID 147 (T): C 173.224 173.224 173.281 -0.057 RESID 147 (T): CA 61.450 61.450 61.477 -0.027 RESID 147 (T): CB 70.285 70.285 70.276 0.009 RESID 147 (T): H 8.069 8.069 7.782 0.287 RESID 148 (L): N 129.281 129.281 129.528 -0.247 RESID 148 (L): C 176.703 176.703 175.522 1.181 RESID 148 (L): CA 55.466 55.466 55.364 0.102 RESID 148 (L): CB 41.725 41.725 42.809 -1.084 RESID 148 (L): H 8.831 8.831 8.830 0.001 RESID 149 (V): N 130.189 130.189 126.940 3.249 RESID 149 (V): C 175.012 175.012 173.931 1.081 RESID 149 (V): CA 59.269 59.269 58.842 0.427 RESID 149 (V): CB 31.456 31.456 35.342 -3.886 RESID 149 (V): H 9.243 9.243 8.727 0.516 RESID 151 (L): N 123.481 123.481 115.791 7.690 RESID 151 (L): C 177.679 177.679 177.006 0.673 RESID 151 (L): CA 53.997 53.997 53.352 0.645 RESID 151 (L): CB 43.619 43.619 42.036 1.583 RESID 151 (L): H 8.080 8.080 8.261 -0.181 RESID 152 (K): N 126.381 126.381 121.813 4.568 RESID 152 (K): C 175.115 175.115 174.937 0.178 RESID 152 (K): CA 54.596 54.596 56.085 -1.489 RESID 152 (K): CB 29.065 29.065 31.980 -2.915 RESID 152 (K): H 9.112 9.112 8.908 0.204 RESID 153 (I): N 113.737 113.737 114.435 -0.698 RESID 153 (I): C 175.748 175.748 173.730 2.018 RESID 153 (I): CA 58.389 58.389 59.351 -0.962 RESID 153 (I): CB 41.803 41.803 40.766 1.038 RESID 153 (I): H 7.304 7.304 7.446 -0.142 RESID 154 (T): N 110.656 110.656 112.657 -2.001 RESID 154 (T): C 174.864 174.864 173.472 1.392 RESID 154 (T): CA 62.141 62.141 61.807 0.334 RESID 154 (T): CB 70.413 70.413 69.886 0.527 RESID 154 (T): H 9.382 9.382 8.402 0.980 RESID 155 (T): N 110.746 110.746 116.188 -5.442 RESID 155 (T): C 174.718 174.718 175.123 -0.405 RESID 155 (T): CA 58.785 58.785 60.846 -2.061 RESID 155 (T): CB 72.277 72.277 70.482 1.795 RESID 155 (T): H 7.746 7.746 7.594 0.152 RESID 156 (E): N 122.302 122.302 123.326 -1.024 RESID 156 (E): C 177.289 177.289 177.841 -0.552 RESID 156 (E): CA 58.824 58.824 60.648 -1.824 RESID 156 (E): CB 28.381 28.381 29.121 -0.740 RESID 156 (E): H 9.490 9.490 9.063 0.427 RESID 157 (K): N 118.905 118.905 116.192 2.713 RESID 157 (K): C 178.241 178.241 178.728 -0.487 RESID 157 (K): CA 59.765 59.765 57.300 2.465 RESID 157 (K): CB 31.278 31.278 31.542 -0.264 RESID 157 (K): H 8.329 8.329 8.448 -0.119 RESID 158 (E): N 116.230 116.230 120.856 -4.626 RESID 158 (E): C 178.988 178.988 178.332 0.656 RESID 158 (E): CA 58.256 58.256 58.464 -0.208 RESID 158 (E): CB 29.058 29.058 29.624 -0.566 RESID 158 (E): H 7.611 7.611 7.465 0.146 RESID 159 (L): N 118.978 118.978 121.593 -2.615 RESID 159 (L): C 176.347 176.347 178.324 -1.977 RESID 159 (L): CA 53.239 53.239 58.367 -5.128 RESID 159 (L): CB 39.543 39.543 41.784 -2.241 RESID 159 (L): H 7.704 7.704 8.303 -0.599 RESID 160 (I): N 117.227 117.227 114.303 2.924 RESID 160 (I): C 177.219 177.219 177.315 -0.096 RESID 160 (I): CA 65.615 65.615 65.220 0.395 RESID 160 (I): CB 37.557 37.557 36.990 0.567 RESID 160 (I): H 7.886 7.886 7.408 0.478 RESID 161 (K): N 115.912 115.912 119.337 -3.425 RESID 161 (K): C 180.990 180.990 178.759 2.231 RESID 161 (K): CA 58.631 58.631 58.618 0.013 RESID 161 (K): CB 30.748 30.748 31.964 -1.216 RESID 161 (K): H 7.536 7.536 7.572 -0.036 RESID 162 (E): N 120.852 120.852 120.661 0.191 RESID 162 (E): C 178.793 178.793 177.854 0.939 RESID 162 (E): CA 57.982 57.982 58.582 -0.600 RESID 162 (E): CB 27.792 27.792 29.514 -1.722 RESID 162 (E): H 8.392 8.392 7.973 0.419 RESID 163 (L): N 115.912 115.912 117.426 -1.514 RESID 163 (L): C 176.370 176.370 178.142 -1.772 RESID 163 (L): CA 55.094 55.094 56.422 -1.328 RESID 163 (L): CB 41.174 41.174 42.881 -1.707 RESID 163 (L): H 8.031 8.031 7.942 0.089 RESID 164 (G): N 103.160 103.160 103.646 -0.486 RESID 164 (G): C 174.240 174.240 174.037 0.203 RESID 164 (G): CA 44.302 44.302 44.503 -0.201 RESID 164 (G): H 7.625 7.625 7.947 -0.322 RESID 165 (F): N 117.952 117.952 119.415 -1.463 RESID 165 (F): C 174.556 174.556 174.905 -0.349 RESID 165 (F): CA 55.465 55.465 55.639 -0.174 RESID 165 (F): CB 40.762 40.762 41.509 -0.747 RESID 165 (F): H 7.283 7.283 7.895 -0.612 RESID 166 (T): N 118.178 118.178 112.632 5.546 RESID 166 (T): C 175.306 175.306 174.075 1.231 RESID 166 (T): CA 63.466 63.466 61.041 2.425 RESID 166 (T): CB 68.721 68.721 70.412 -1.691 RESID 166 (T): H 9.678 9.678 8.531 1.147 RESID 167 (Y): N 128.239 128.239 122.282 5.957 RESID 167 (Y): C 173.297 173.297 175.440 -2.143 RESID 167 (Y): CA 60.412 60.412 59.013 1.399 RESID 167 (Y): CB 36.722 36.722 39.178 -2.455 RESID 167 (Y): H 9.264 9.264 8.580 0.684 RESID 168 (R): N 126.789 126.789 126.728 0.061 RESID 168 (R): C 175.297 175.297 174.390 0.907 RESID 168 (R): CA 52.765 52.765 54.023 -1.258 RESID 168 (R): CB 31.326 31.326 32.752 -1.426 RESID 168 (R): H 7.030 7.030 8.497 -1.467 RESID 169 (I): N 119.221 119.221 115.390 3.831 RESID 169 (I): C 174.522 174.522 175.103 -0.581 RESID 169 (I): CA 60.279 60.279 57.149 3.130 RESID 169 (I): CB 34.647 34.647 39.762 -5.115 RESID 169 (I): H 8.349 8.349 8.195 0.154 RESID 171 (K): N 111.335 111.335 116.631 -5.296 RESID 171 (K): C 176.638 176.638 177.593 -0.955 RESID 171 (K): CA 57.538 57.538 58.922 -1.384 RESID 171 (K): CB 31.967 31.967 31.598 0.369 RESID 171 (K): H 8.198 8.198 8.614 -0.416 RESID 172 (K): N 116.411 116.411 117.320 -0.909 RESID 172 (K): C 175.331 175.331 176.498 -1.167 RESID 172 (K): CA 54.001 54.001 54.691 -0.690 RESID 172 (K): CB 31.818 31.818 32.316 -0.499 RESID 172 (K): H 7.843 7.843 7.387 0.456 RESID 173 (R): N 120.490 120.490 119.302 1.188 RESID 173 (R): C 172.830 172.830 176.010 -3.180 RESID 173 (R): CA 57.175 57.175 55.825 1.350 RESID 173 (R): CB 28.829 28.829 29.593 -0.763 RESID 173 (R): H 6.917 6.917 7.660 -0.743 N HA C CA CB H RESID 3 (T): 2.033 ----- 0.359 0.320 0.349 0.532 RESID 4 (L): -2.661 ----- 0.066 -0.444 -2.961 -0.084 RESID 5 (I): 0.486 ----- 0.530 -0.863 -0.283 0.015 RESID 6 (Q): -0.633 ----- 0.375 -0.939 0.077 0.053 RESID 7 (G): 0.622 ----- -1.508 -0.087 ----- 0.427 RESID 8 (K): -1.409 ----- 1.507 1.694 -0.974 1.551 RESID 9 (K): -1.250 ----- ----- -0.276 -0.828 0.052 RESID 10 (I): 4.260 ----- 0.412 0.013 -1.246 -0.245 RESID 11 (V): -2.131 ----- -1.455 1.709 -0.301 0.476 RESID 12 (N): -2.586 ----- 0.836 -0.758 -1.233 0.164 RESID 13 (H): 0.269 ----- -0.806 1.036 -0.415 0.328 RESID 14 (L): -4.014 ----- 0.607 -1.024 -0.716 -0.598 RESID 15 (R): -1.066 ----- -1.046 1.537 -0.959 -0.415 RESID 16 (S): -6.526 ----- 1.066 -1.795 -1.374 -0.872 RESID 17 (R): 0.380 ----- -1.159 1.369 0.867 0.236 RESID 18 (L): 1.813 ----- 0.355 -0.455 0.059 1.342 RESID 19 (A): 5.146 ----- -1.504 -1.055 0.892 0.979 RESID 20 (F): -2.154 ----- -0.156 -0.891 -0.656 0.195 RESID 21 (E): -1.245 ----- -0.333 0.522 -2.374 -1.014 RESID 22 (Y): -4.185 ----- -0.684 -0.238 0.495 0.298 RESID 23 (N): -0.482 ----- 0.243 -1.290 -1.434 -0.417 RESID 24 (G): -0.490 ----- -0.931 -0.156 ----- 0.043 RESID 25 (Q): -1.591 ----- -1.406 -1.879 0.766 -0.435 RESID 26 (L): 1.245 ----- -0.686 0.100 -2.738 0.228 RESID 27 (I): 4.619 ----- 0.949 -0.778 -4.833 0.089 RESID 28 (K): -1.150 ----- 1.088 0.504 -1.283 -0.045 RESID 29 (I): 5.221 ----- 0.785 0.521 -3.197 0.389 RESID 30 (L): 8.704 ----- 0.729 0.857 -2.884 0.592 RESID 31 (S): -1.236 ----- 0.777 -0.115 -0.473 -0.025 RESID 32 (K): -6.504 ----- -1.212 -0.646 -1.905 -0.088 RESID 33 (N): 1.293 ----- -1.611 -1.256 -1.173 0.081 RESID 34 (I): -1.356 ----- 0.486 0.518 -2.740 -0.030 RESID 35 (V): 1.313 ----- 1.103 0.107 -0.493 0.348 RESID 36 (A): -2.690 ----- 0.344 0.587 -0.489 0.345 RESID 37 (V): -5.530 ----- -0.389 -0.073 -1.952 0.631 RESID 38 (G): 2.554 ----- -1.659 0.579 ----- 0.864 RESID 39 (S): -1.881 ----- -1.936 -1.708 -1.591 0.874 RESID 40 (L): -8.495 ----- 2.411 0.811 0.021 -0.786 RESID 41 (R): 3.652 ----- -0.133 1.655 -1.991 -0.687 RESID 42 (R): -6.935 ----- -2.652 0.863 -2.290 -0.547 RESID 43 (E): -4.709 ----- 0.711 -0.766 -2.044 -0.136 RESID 44 (E): -1.844 ----- -0.586 -0.018 -2.392 -0.459 RESID 45 (K): -1.063 ----- 2.710 2.199 -2.268 -0.501 RESID 46 (M): -6.615 ----- -0.085 -2.448 -0.138 0.296 RESID 47 (L): -4.411 ----- 0.324 -1.987 -1.018 0.982 RESID 48 (N): 1.461 ----- 0.471 2.517 -1.532 0.610 RESID 49 (D): -2.962 ----- -0.175 -2.464 -3.441 0.008 RESID 50 (V): -2.061 ----- -1.660 0.429 -0.822 0.342 RESID 51 (D): -1.967 ----- -1.446 -0.623 0.177 0.611 RESID 52 (L): -2.253 ----- -0.841 -1.762 -2.441 0.499 RESID 53 (L): -4.393 ----- -0.840 -0.501 -0.973 -0.112 RESID 54 (I): -0.543 ----- -0.133 -1.355 -1.246 0.114 RESID 55 (I): 0.003 ----- 0.219 -2.253 -5.524 1.293 RESID 56 (V): 6.423 ----- 1.586 0.397 -1.420 0.671 RESID 58 (E): -5.797 ----- -0.455 -0.953 1.203 -1.274 RESID 59 (K): 4.701 ----- 3.512 2.862 -1.093 0.330 RESID 60 (K): -0.904 ----- 0.023 1.471 -2.445 1.533 RESID 61 (L): -6.834 ----- 0.210 -2.748 -0.722 -0.986 RESID 62 (L): 0.547 ----- -0.360 0.093 -1.098 0.075 RESID 63 (K): -3.135 ----- -2.197 -0.610 -1.096 -0.243 RESID 64 (H): -3.466 ----- -0.318 -2.006 1.962 0.253 RESID 65 (V): -1.149 ----- -2.475 2.221 -1.769 -0.208 RESID 66 (L): -5.246 ----- ----- 0.071 -3.702 1.796 RESID 68 (N): -6.102 ----- 1.577 -1.455 -0.107 -1.039 RESID 69 (I): -2.881 ----- ----- -0.184 -2.605 -1.167 RESID 70 (R): -0.368 ----- 0.937 -1.492 -0.021 0.332 RESID 71 (I): -0.066 ----- -0.614 0.132 -2.529 -0.442 RESID 72 (K): 3.403 ----- 0.556 1.034 -1.218 -0.138 RESID 73 (G): -0.507 ----- 0.146 0.524 ----- -0.031 RESID 74 (L): 0.007 ----- 0.761 0.133 -1.379 -0.240 RESID 75 (S): 1.410 ----- -0.064 -0.206 -0.376 0.409 RESID 76 (F): -3.571 ----- -0.948 -0.465 -0.209 0.186 RESID 77 (S): -3.607 ----- -0.036 -1.488 -0.359 0.583 RESID 78 (V): -2.253 ----- 0.276 -0.533 0.667 0.252 RESID 79 (K): -0.148 ----- 1.786 3.447 -3.588 0.710 RESID 80 (V): -13.371 ----- ----- -2.144 0.763 -1.086 RESID 81 (C): -3.642 ----- -1.831 2.007 -3.046 1.196 RESID 82 (G): 4.732 ----- -3.096 -2.223 ----- 0.081 RESID 83 (E): -8.006 ----- 1.998 0.570 -0.409 -0.328 RESID 84 (R): 0.115 ----- 1.616 -0.757 0.308 1.409 RESID 85 (K): 3.665 ----- -2.245 -1.531 0.032 0.783 RESID 86 (C): 7.663 ----- -1.071 -1.824 -0.127 1.008 RESID 87 (V): 3.010 ----- -0.148 0.730 -0.815 -0.170 RESID 88 (L): -1.292 ----- 0.106 -0.979 -1.616 0.796 RESID 89 (F): -4.533 ----- 0.961 -0.661 0.023 0.362 RESID 90 (I): -0.848 ----- -1.642 -1.802 1.086 1.327 RESID 91 (E): -2.357 ----- 0.341 -0.502 -2.004 -0.301 RESID 92 (W): 6.222 ----- -0.096 -0.509 -0.610 0.862 RESID 93 (E): 5.488 ----- 0.003 -1.089 -2.059 -0.283 RESID 94 (K): -4.004 ----- -0.208 0.565 -1.985 0.021 RESID 95 (K): 1.502 ----- 0.087 -0.830 -1.514 0.290 RESID 96 (T): 2.217 ----- 1.068 0.904 -0.907 0.196 RESID 97 (Y): -1.526 ----- -1.336 0.060 -0.463 0.191 RESID 98 (Q): 4.547 ----- -1.571 0.177 -3.013 0.087 RESID 99 (L): 5.427 ----- -1.500 -1.504 -0.469 0.264 RESID 100 (D): -2.042 ----- -1.758 -2.465 -4.781 0.589 RESID 101 (L): -0.403 ----- -0.535 -1.231 0.761 1.270 RESID 102 (F): -1.690 ----- 0.508 -2.880 -0.463 -0.736 RESID 103 (T): -10.837 ----- 1.320 -2.720 1.510 -0.634 RESID 104 (A): -6.409 ----- 1.018 -0.487 0.142 0.243 RESID 105 (L): 1.096 ----- 0.674 -1.085 -2.158 -0.123 RESID 106 (A): -0.655 ----- 3.288 1.243 -1.254 0.081 RESID 107 (E): 1.004 ----- 0.923 0.403 -1.070 1.145 RESID 108 (E): -3.777 ----- 0.342 -0.917 0.992 0.239 RESID 109 (K): -3.078 ----- -3.483 0.673 -0.198 0.382 RESID 111 (Y): -4.676 ----- 1.847 -1.948 -1.381 -1.749 RESID 112 (A): 2.207 ----- -0.159 0.403 -0.107 0.002 RESID 113 (I): -0.794 ----- 0.091 2.075 0.738 0.415 RESID 114 (F): 0.729 ----- 0.819 -1.545 0.684 -0.371 RESID 115 (H): -2.236 ----- -0.594 -0.216 1.407 -0.001 RESID 116 (F): -5.011 ----- 0.147 1.374 -1.931 0.767 RESID 117 (T): 4.964 ----- -2.595 2.682 -1.594 -0.086 RESID 118 (G): -6.803 ----- 5.585 1.378 ----- -0.743 RESID 120 (V): -6.036 ----- -0.977 1.193 -1.997 -0.091 RESID 121 (S): -3.159 ----- -0.886 -0.684 -2.039 -0.018 RESID 122 (Y): 0.300 ----- -2.513 -2.265 -0.240 -1.089 RESID 123 (L): -5.489 ----- -0.274 -1.188 -0.294 -0.736 RESID 124 (I): -3.928 ----- -0.671 -1.255 -0.929 -0.595 RESID 125 (R): -4.809 ----- -0.088 -0.644 -2.371 -0.723 RESID 126 (I): 5.252 ----- 0.326 -3.293 -2.864 -0.026 RESID 127 (R): -3.139 ----- 0.664 1.259 -2.008 0.539 RESID 128 (A): 2.269 ----- 1.356 0.166 -0.141 0.072 RESID 129 (A): 0.006 ----- 1.767 0.699 -1.827 0.498 RESID 130 (L): -2.060 ----- 0.227 -0.752 -1.229 0.266 RESID 131 (K): 3.651 ----- 1.945 -0.033 0.325 0.891 RESID 132 (K): 0.705 ----- -0.441 -0.705 -0.303 0.070 RESID 133 (K): 0.434 ----- -1.374 -0.735 -0.624 0.234 RESID 134 (N): -5.505 ----- 0.743 0.515 -1.110 -0.268 RESID 135 (Y): -1.444 ----- 1.057 0.634 -1.201 0.012 RESID 136 (K): -3.054 ----- -0.038 0.330 -1.732 0.172 RESID 137 (L): 1.853 ----- -1.353 -1.543 1.414 0.146 RESID 140 (Y): 6.304 ----- -0.431 -0.722 -2.064 1.727 RESID 141 (G): -0.702 ----- 10.028 -0.856 ----- -0.057 RESID 142 (L): -2.924 ----- -1.384 -0.723 0.646 -0.447 RESID 143 (F): -2.792 ----- -0.097 -1.448 2.179 -0.089 RESID 144 (K): -3.426 ----- 0.179 0.727 0.027 -0.197 RESID 145 (N): 0.356 ----- 0.558 0.570 -1.114 0.323 RESID 146 (Q): -0.095 ----- 0.227 -0.633 -1.192 0.465 RESID 147 (T): -0.416 ----- -0.057 -0.027 0.009 0.287 RESID 148 (L): -0.247 ----- 1.181 0.102 -1.084 0.001 RESID 149 (V): 3.249 ----- 1.081 0.427 -3.886 0.516 RESID 151 (L): 7.690 ----- 0.673 0.645 1.583 -0.181 RESID 152 (K): 4.568 ----- 0.178 -1.489 -2.915 0.204 RESID 153 (I): -0.698 ----- 2.018 -0.962 1.038 -0.142 RESID 154 (T): -2.001 ----- 1.392 0.334 0.527 0.980 RESID 155 (T): -5.442 ----- -0.405 -2.061 1.795 0.152 RESID 156 (E): -1.024 ----- -0.552 -1.824 -0.740 0.427 RESID 157 (K): 2.713 ----- -0.487 2.465 -0.264 -0.119 RESID 158 (E): -4.626 ----- 0.656 -0.208 -0.566 0.146 RESID 159 (L): -2.615 ----- -1.977 -5.128 -2.241 -0.599 RESID 160 (I): 2.924 ----- -0.096 0.395 0.567 0.478 RESID 161 (K): -3.425 ----- 2.231 0.013 -1.216 -0.036 RESID 162 (E): 0.191 ----- 0.939 -0.600 -1.722 0.419 RESID 163 (L): -1.514 ----- -1.772 -1.328 -1.707 0.089 RESID 164 (G): -0.486 ----- 0.203 -0.201 ----- -0.322 RESID 165 (F): -1.463 ----- -0.349 -0.174 -0.747 -0.612 RESID 166 (T): 5.546 ----- 1.231 2.425 -1.691 1.147 RESID 167 (Y): 5.957 ----- -2.143 1.399 -2.455 0.684 RESID 168 (R): 0.061 ----- 0.907 -1.258 -1.426 -1.467 RESID 169 (I): 3.831 ----- -0.581 3.130 -5.115 0.154 RESID 171 (K): -5.296 ----- -0.955 -1.384 0.369 -0.416 RESID 172 (K): -0.909 ----- -1.167 -0.690 -0.499 0.456 RESID 173 (R): 1.188 ----- -3.180 1.350 -0.763 -0.743 DATA CS_STAT_INFO N RMS: 3.823 ppm Count: 164 Average Difference: 0.820 +/- 3.745 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: 1.537 ppm Count: 160 Average Difference: -0.020 +/- 1.542 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 164 Average Difference: 0.259 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 156 Average Difference: 1.018 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 164 Average Difference: -0.129 +/- 0.627 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 118.148 1.789 RESID 2 (L): C 175.307 175.307 175.591 -0.284 RESID 2 (L): CA 54.292 54.292 53.921 0.371 RESID 2 (L): CB 42.684 42.684 44.882 -2.197 RESID 2 (L): H 9.251 9.251 8.629 0.622 RESID 3 (T): N 111.335 111.335 111.418 -0.083 RESID 3 (T): C 175.854 175.854 175.600 0.254 RESID 3 (T): CA 60.540 60.540 60.485 0.055 RESID 3 (T): CB 70.782 70.782 70.474 0.308 RESID 3 (T): H 8.677 8.677 8.032 0.645 RESID 4 (L): N 120.988 120.988 122.646 -1.658 RESID 4 (L): C 178.391 178.391 178.306 0.085 RESID 4 (L): CA 58.064 58.064 57.991 0.073 RESID 4 (L): CB 39.261 39.261 42.109 -2.848 RESID 4 (L): H 7.746 7.746 7.922 -0.176 RESID 5 (I): N 114.236 114.236 114.222 0.014 RESID 5 (I): C 178.339 178.339 177.887 0.452 RESID 5 (I): CA 63.582 63.582 64.448 -0.866 RESID 5 (I): CB 36.799 36.799 37.062 -0.263 RESID 5 (I): H 7.821 7.821 7.934 -0.113 RESID 6 (Q): N 120.399 120.399 120.544 -0.145 RESID 6 (Q): C 178.783 178.783 178.625 0.158 RESID 6 (Q): CA 58.220 58.220 59.184 -0.964 RESID 6 (Q): CB 28.115 28.115 28.095 0.020 RESID 6 (Q): H 7.810 7.810 7.934 -0.124 RESID 7 (G): N 106.277 106.277 105.782 0.495 RESID 7 (G): C 174.554 174.554 175.916 -1.362 RESID 7 (G): CA 46.934 46.934 47.152 -0.218 RESID 7 (G): H 8.733 8.733 8.108 0.625 RESID 8 (K): N 119.991 119.991 120.810 -0.819 RESID 8 (K): C 179.433 179.433 178.026 1.407 RESID 8 (K): CA 59.892 59.892 57.904 1.988 RESID 8 (K): CB 31.332 31.332 32.211 -0.879 RESID 8 (K): H 8.688 8.688 7.135 1.553 RESID 9 (K): N 119.175 119.175 120.939 -1.764 RESID 9 (K): CA 59.382 59.382 59.916 -0.534 RESID 9 (K): CB 31.435 31.435 32.517 -1.082 RESID 9 (K): H 8.015 8.015 7.818 0.197 RESID 10 (I): N 120.308 120.308 116.321 3.987 RESID 10 (I): C 177.766 177.766 177.449 0.317 RESID 10 (I): CA 64.676 64.676 65.034 -0.358 RESID 10 (I): CB 36.313 36.313 37.510 -1.197 RESID 10 (I): H 7.967 7.967 8.385 -0.418 RESID 11 (V): N 119.130 119.130 119.890 -0.760 RESID 11 (V): C 176.606 176.606 178.247 -1.641 RESID 11 (V): CA 67.640 67.640 65.938 1.702 RESID 11 (V): CB 30.209 30.209 30.515 -0.306 RESID 11 (V): H 8.128 8.128 7.689 0.439 RESID 12 (N): N 115.822 115.822 117.471 -1.649 RESID 12 (N): C 177.375 177.375 177.287 0.088 RESID 12 (N): CA 55.970 55.970 56.291 -0.321 RESID 12 (N): CB 37.563 37.563 38.765 -1.202 RESID 12 (N): H 8.203 8.203 7.715 0.488 RESID 13 (H): N 117.659 117.659 116.919 0.740 RESID 13 (H): C 177.287 177.287 176.562 0.725 RESID 13 (H): CA 58.687 58.687 57.479 1.208 RESID 13 (H): CB 30.021 30.021 30.014 0.007 RESID 13 (H): H 7.861 7.861 7.950 -0.089 RESID 14 (L): N 115.595 115.595 120.542 -4.947 RESID 14 (L): C 179.092 179.092 177.808 1.284 RESID 14 (L): CA 56.641 56.641 56.581 0.060 RESID 14 (L): CB 41.020 41.020 42.359 -1.339 RESID 14 (L): H 8.376 8.376 8.310 0.066 RESID 15 (R): N 115.006 115.006 117.898 -2.892 RESID 15 (R): C 176.265 176.265 178.316 -2.051 RESID 15 (R): CA 59.884 59.884 56.912 2.972 RESID 15 (R): CB 29.072 29.072 30.077 -1.005 RESID 15 (R): H 8.074 8.074 8.005 0.069 RESID 16 (S): N 107.778 107.778 113.962 -6.184 RESID 16 (S): C 176.009 176.009 175.532 0.477 RESID 16 (S): CA 57.244 57.244 60.465 -3.221 RESID 16 (S): CB 63.525 63.525 63.837 -0.312 RESID 16 (S): H 7.136 7.136 8.243 -1.107 RESID 17 (R): N 121.532 121.532 121.104 0.428 RESID 17 (R): C 174.482 174.482 175.215 -0.733 RESID 17 (R): CA 56.322 56.322 56.077 0.245 RESID 17 (R): CB 31.830 31.830 30.413 1.417 RESID 17 (R): H 7.913 7.913 8.077 -0.164 RESID 18 (L): N 121.305 121.305 119.620 1.685 RESID 18 (L): C 176.283 176.283 175.350 0.933 RESID 18 (L): CA 54.698 54.698 55.661 -0.963 RESID 18 (L): CB 43.055 43.055 43.172 -0.117 RESID 18 (L): H 8.812 8.812 7.542 1.270 RESID 19 (A): N 125.293 125.293 124.291 1.002 RESID 19 (A): C 173.780 173.780 175.028 -1.248 RESID 19 (A): CA 50.802 50.802 51.553 -0.751 RESID 19 (A): CB 22.853 22.853 22.138 0.715 RESID 19 (A): H 8.790 8.790 8.047 0.743 RESID 20 (F): N 113.117 113.117 115.570 -2.453 RESID 20 (F): C 172.708 172.708 173.274 -0.566 RESID 20 (F): CA 55.598 55.598 55.888 -0.290 RESID 20 (F): CB 41.725 41.725 41.738 -0.013 RESID 20 (F): H 8.925 8.925 8.871 0.054 RESID 21 (E): N 121.532 121.532 119.737 1.795 RESID 21 (E): C 174.830 174.830 175.192 -0.362 RESID 21 (E): CA 54.963 54.963 55.727 -0.764 RESID 21 (E): CB 30.343 30.343 32.772 -2.429 RESID 21 (E): H 7.972 7.972 9.061 -1.089 RESID 22 (Y): N 125.339 125.339 120.281 5.058 RESID 22 (Y): C 174.864 174.864 174.448 0.416 RESID 22 (Y): CA 55.288 55.288 58.189 -2.901 RESID 22 (Y): CB 39.859 39.859 40.208 -0.349 RESID 22 (Y): H 9.016 9.016 8.412 0.604 RESID 23 (N): N 127.024 127.024 125.863 1.161 RESID 23 (N): C 175.410 175.410 175.212 0.198 RESID 23 (N): CA 53.054 53.054 53.904 -0.850 RESID 23 (N): CB 36.261 36.261 37.769 -1.508 RESID 23 (N): H 9.181 9.181 9.182 -0.001 RESID 24 (G): N 102.755 102.755 103.100 -0.345 RESID 24 (G): C 173.626 173.626 174.191 -0.565 RESID 24 (G): CA 44.935 44.935 44.964 -0.029 RESID 24 (G): H 8.666 8.666 8.241 0.425 RESID 25 (Q): N 118.722 118.722 120.755 -2.033 RESID 25 (Q): C 173.657 173.657 174.960 -1.303 RESID 25 (Q): CA 53.233 53.233 54.601 -1.368 RESID 25 (Q): CB 30.805 30.805 30.602 0.203 RESID 25 (Q): H 7.708 7.708 8.031 -0.323 RESID 26 (L): N 123.526 123.526 120.806 2.720 RESID 26 (L): C 175.842 175.842 176.204 -0.362 RESID 26 (L): CA 53.986 53.986 53.800 0.186 RESID 26 (L): CB 40.807 40.807 44.041 -3.234 RESID 26 (L): H 8.543 8.543 8.335 0.208 RESID 27 (I): N 129.462 129.462 124.132 5.330 RESID 27 (I): C 175.085 175.085 174.050 1.035 RESID 27 (I): CA 58.973 58.973 58.330 0.643 RESID 27 (I): CB 35.552 35.552 38.590 -3.038 RESID 27 (I): H 8.989 8.989 9.114 -0.125 RESID 28 (K): N 125.157 125.157 126.784 -1.627 RESID 28 (K): C 176.725 176.725 175.551 1.174 RESID 28 (K): CA 56.810 56.810 55.416 1.394 RESID 28 (K): CB 31.817 31.817 33.416 -1.599 RESID 28 (K): H 8.311 8.311 8.237 0.074 RESID 29 (I): N 125.565 125.565 117.064 8.501 RESID 29 (I): C 175.685 175.685 174.568 1.117 RESID 29 (I): CA 60.405 60.405 59.761 0.644 RESID 29 (I): CB 37.031 37.031 40.327 -3.296 RESID 29 (I): H 8.209 8.209 7.946 0.263 RESID 30 (L): N 127.831 127.831 122.666 5.165 RESID 30 (L): C 178.794 178.794 178.060 0.734 RESID 30 (L): CA 54.443 54.443 53.400 1.043 RESID 30 (L): CB 40.836 40.836 45.020 -4.184 RESID 30 (L): H 9.027 9.027 8.246 0.781 RESID 31 (S): N 116.864 116.864 120.333 -3.469 RESID 31 (S): C 177.464 177.464 176.393 1.071 RESID 31 (S): CA 61.180 61.180 61.758 -0.578 RESID 31 (S): CB 62.105 62.105 62.691 -0.586 RESID 31 (S): H 8.887 8.887 8.718 0.169 RESID 32 (K): N 114.825 114.825 119.989 -5.164 RESID 32 (K): C 176.243 176.243 177.001 -0.758 RESID 32 (K): CA 57.292 57.292 58.462 -1.170 RESID 32 (K): CB 30.266 30.266 31.954 -1.688 RESID 32 (K): H 8.290 8.290 8.206 0.084 RESID 33 (N): N 117.564 117.564 117.623 -0.059 RESID 33 (N): C 172.253 172.253 174.003 -1.750 RESID 33 (N): CA 52.091 52.091 53.797 -1.706 RESID 33 (N): CB 38.339 38.339 38.975 -0.636 RESID 33 (N): H 8.051 8.051 7.874 0.177 RESID 34 (I): N 118.949 118.949 119.540 -0.591 RESID 34 (I): C 175.343 175.343 174.789 0.554 RESID 34 (I): CA 60.553 60.553 60.382 0.172 RESID 34 (I): CB 38.867 38.867 42.334 -3.467 RESID 34 (I): H 7.670 7.670 7.506 0.164 RESID 35 (V): N 128.355 128.355 125.582 2.773 RESID 35 (V): C 175.543 175.543 174.660 0.883 RESID 35 (V): CA 60.014 60.014 59.728 0.285 RESID 35 (V): CB 34.231 34.231 34.970 -0.739 RESID 35 (V): H 9.698 9.698 9.297 0.401 RESID 36 (A): N 129.553 129.553 131.681 -2.128 RESID 36 (A): C 177.015 177.015 176.768 0.247 RESID 36 (A): CA 52.396 52.396 51.473 0.923 RESID 36 (A): CB 17.622 17.622 18.050 -0.428 RESID 36 (A): H 8.917 8.917 8.575 0.342 RESID 37 (V): N 115.006 115.006 117.548 -2.542 RESID 37 (V): C 174.649 174.649 176.220 -1.571 RESID 37 (V): CA 59.321 59.321 59.697 -0.376 RESID 37 (V): CB 32.386 32.386 33.358 -0.973 RESID 37 (V): H 8.214 8.214 7.802 0.412 RESID 38 (G): N 109.387 109.387 107.687 1.700 RESID 38 (G): C 174.152 174.152 175.607 -1.455 RESID 38 (G): CA 45.497 45.497 45.852 -0.355 RESID 38 (G): H 8.677 8.677 7.940 0.737 RESID 39 (S): N 116.776 116.776 119.298 -2.522 RESID 39 (S): C 175.129 175.129 176.747 -1.618 RESID 39 (S): CA 60.036 60.036 61.825 -1.789 RESID 39 (S): CB 61.522 61.522 62.832 -1.310 RESID 39 (S): H 9.705 9.705 8.465 1.240 RESID 40 (L): N 113.696 113.696 119.479 -5.783 RESID 40 (L): C 180.558 180.558 178.290 2.268 RESID 40 (L): CA 58.373 58.373 57.067 1.306 RESID 40 (L): CB 41.877 41.877 40.937 0.940 RESID 40 (L): H 7.311 7.311 7.785 -0.474 RESID 41 (R): N 121.162 121.162 116.651 4.511 RESID 41 (R): C 176.964 176.964 177.326 -0.362 RESID 41 (R): CA 58.451 58.451 56.339 2.112 RESID 41 (R): CB 28.205 28.205 30.743 -2.538 RESID 41 (R): H 6.999 6.999 7.805 -0.806 RESID 42 (R): N 111.109 111.109 118.473 -7.364 RESID 42 (R): C 172.564 172.564 175.927 -3.363 RESID 42 (R): CA 56.380 56.380 56.721 -0.341 RESID 42 (R): CB 28.349 28.349 30.557 -2.208 RESID 42 (R): H 7.041 7.041 7.766 -0.725 RESID 43 (E): N 111.924 111.924 115.762 -3.838 RESID 43 (E): C 176.202 176.202 175.290 0.912 RESID 43 (E): CA 56.454 56.454 57.529 -1.075 RESID 43 (E): CB 25.301 25.301 27.566 -2.264 RESID 43 (E): H 7.757 7.757 7.988 -0.231 RESID 44 (E): N 117.861 117.861 118.132 -0.271 RESID 44 (E): C 175.197 175.197 176.553 -1.356 RESID 44 (E): CA 56.128 56.128 56.323 -0.195 RESID 44 (E): CB 28.559 28.559 30.438 -1.879 RESID 44 (E): H 7.461 7.461 7.732 -0.271 RESID 45 (K): N 115.051 115.051 118.948 -3.897 RESID 45 (K): C 177.733 177.733 176.536 1.197 RESID 45 (K): CA 59.055 59.055 57.143 1.912 RESID 45 (K): CB 32.027 32.027 33.612 -1.585 RESID 45 (K): H 8.123 8.123 8.542 -0.419 RESID 46 (M): N 114.009 114.009 118.676 -4.667 RESID 46 (M): C 174.067 174.067 174.516 -0.449 RESID 46 (M): CA 52.477 52.477 54.764 -2.287 RESID 46 (M): CB 33.974 33.974 34.622 -0.648 RESID 46 (M): H 7.767 7.767 7.564 0.203 RESID 47 (L): N 120.263 120.263 123.140 -2.877 RESID 47 (L): C 177.669 177.669 175.482 2.187 RESID 47 (L): CA 52.201 52.201 53.013 -0.812 RESID 47 (L): CB 42.908 42.908 43.401 -0.493 RESID 47 (L): H 9.481 9.481 8.330 1.151 RESID 48 (N): N 118.632 118.632 118.033 0.599 RESID 48 (N): C 174.715 174.715 174.204 0.511 RESID 48 (N): CA 55.501 55.501 54.278 1.223 RESID 48 (N): CB 38.828 38.828 40.313 -1.485 RESID 48 (N): H 9.388 9.388 9.021 0.367 RESID 49 (D): N 115.867 115.867 117.058 -1.191 RESID 49 (D): C 174.111 174.111 174.497 -0.386 RESID 49 (D): CA 51.201 51.201 52.538 -1.337 RESID 49 (D): CB 40.077 40.077 43.887 -3.810 RESID 49 (D): H 7.670 7.670 7.858 -0.188 RESID 50 (V): N 119.185 119.185 119.155 0.030 RESID 50 (V): C 172.333 172.333 174.508 -2.175 RESID 50 (V): CA 61.915 61.915 61.859 0.056 RESID 50 (V): CB 32.965 32.965 34.369 -1.404 RESID 50 (V): H 8.339 8.339 7.945 0.394 RESID 51 (D): N 124.704 124.704 127.085 -2.381 RESID 51 (D): C 173.725 173.725 175.223 -1.498 RESID 51 (D): CA 53.028 53.028 53.610 -0.582 RESID 51 (D): CB 43.829 43.829 43.342 0.487 RESID 51 (D): H 8.984 8.984 8.544 0.440 RESID 52 (L): N 120.943 120.943 122.679 -1.736 RESID 52 (L): C 173.045 173.045 174.447 -1.402 RESID 52 (L): CA 52.871 52.871 53.838 -0.967 RESID 52 (L): CB 44.253 44.253 46.114 -1.861 RESID 52 (L): H 9.081 9.081 8.464 0.617 RESID 53 (L): N 123.027 123.027 124.529 -1.502 RESID 53 (L): C 173.750 173.750 175.215 -1.465 RESID 53 (L): CA 52.333 52.333 53.595 -1.262 RESID 53 (L): CB 45.008 45.008 45.108 -0.100 RESID 53 (L): H 9.146 9.146 9.066 0.080 RESID 54 (I): N 126.562 126.562 126.172 0.390 RESID 54 (I): C 175.132 175.132 175.232 -0.100 RESID 54 (I): CA 58.598 58.598 59.971 -1.373 RESID 54 (I): CB 38.561 38.561 39.814 -1.253 RESID 54 (I): H 9.440 9.440 9.173 0.267 RESID 55 (I): N 126.879 126.879 128.699 -1.820 RESID 55 (I): C 175.655 175.655 175.810 -0.155 RESID 55 (I): CA 57.561 57.561 59.401 -1.840 RESID 55 (I): CB 34.306 34.306 40.303 -5.997 RESID 55 (I): H 9.381 9.381 7.948 1.433 RESID 56 (V): N 128.936 128.936 125.660 3.276 RESID 56 (V): C 176.389 176.389 174.593 1.796 RESID 56 (V): CA 58.630 58.630 58.998 -0.368 RESID 56 (V): CB 32.784 32.784 33.785 -1.000 RESID 56 (V): H 9.227 9.227 8.761 0.466 RESID 58 (E): N 112.423 112.423 117.649 -5.226 RESID 58 (E): C 175.946 175.946 175.900 0.046 RESID 58 (E): CA 54.300 54.300 55.102 -0.802 RESID 58 (E): CB 32.097 32.097 31.884 0.213 RESID 58 (E): H 6.685 6.685 7.863 -1.178 RESID 59 (K): N 125.293 125.293 120.182 5.111 RESID 59 (K): C 179.248 179.248 175.786 3.462 RESID 59 (K): CA 59.774 59.774 57.224 2.550 RESID 59 (K): CB 31.077 31.077 32.662 -1.585 RESID 59 (K): H 9.108 9.108 8.625 0.483 RESID 60 (K): N 117.408 117.408 118.361 -0.953 RESID 60 (K): C 177.198 177.198 177.294 -0.096 RESID 60 (K): CA 58.213 58.213 57.374 0.839 RESID 60 (K): CB 30.583 30.583 32.729 -2.146 RESID 60 (K): H 9.102 9.102 7.486 1.616 RESID 61 (L): N 114.779 114.779 121.426 -6.647 RESID 61 (L): C 178.790 178.790 178.822 -0.032 RESID 61 (L): CA 55.024 55.024 57.246 -2.222 RESID 61 (L): CB 40.864 40.864 41.320 -0.456 RESID 61 (L): H 7.455 7.455 8.091 -0.636 RESID 62 (L): N 119.629 119.629 118.086 1.543 RESID 62 (L): C 177.762 177.762 177.219 0.543 RESID 62 (L): CA 58.198 58.198 57.646 0.552 RESID 62 (L): CB 40.731 40.731 41.978 -1.248 RESID 62 (L): H 7.714 7.714 7.488 0.226 RESID 63 (K): N 112.921 112.921 115.145 -2.224 RESID 63 (K): C 175.386 175.386 178.050 -2.664 RESID 63 (K): CA 57.356 57.356 57.121 0.235 RESID 63 (K): CB 30.963 30.963 32.618 -1.655 RESID 63 (K): H 7.751 7.751 8.198 -0.447 RESID 64 (H): N 112.468 112.468 117.506 -5.038 RESID 64 (H): C 176.081 176.081 175.991 0.090 RESID 64 (H): CA 55.769 55.769 57.594 -1.825 RESID 64 (H): CB 32.370 32.370 31.187 1.183 RESID 64 (H): H 7.697 7.697 7.709 -0.012 RESID 65 (V): N 117.499 117.499 118.137 -0.638 RESID 65 (V): C 174.301 174.301 176.608 -2.307 RESID 65 (V): CA 66.330 66.330 63.204 3.126 RESID 65 (V): CB 29.360 29.360 30.966 -1.606 RESID 65 (V): H 6.917 6.917 7.216 -0.299 RESID 66 (L): N 113.873 113.873 118.689 -4.816 RESID 66 (L): CA 57.850 57.850 58.034 -0.184 RESID 66 (L): CB 36.058 36.058 39.954 -3.896 RESID 66 (L): H 9.102 9.102 7.892 1.210 RESID 68 (N): N 110.792 110.792 115.559 -4.767 RESID 68 (N): C 174.877 174.877 173.315 1.562 RESID 68 (N): CA 50.815 50.815 53.116 -2.301 RESID 68 (N): CB 40.311 40.311 42.048 -1.737 RESID 68 (N): H 7.234 7.234 8.339 -1.105 RESID 69 (I): N 122.348 122.348 124.226 -1.878 RESID 69 (I): CA 59.912 59.912 60.080 -0.168 RESID 69 (I): CB 38.038 38.038 40.456 -2.418 RESID 69 (I): H 7.428 7.428 8.577 -1.149 RESID 70 (R): N 125.701 125.701 125.836 -0.135 RESID 70 (R): C 174.596 174.596 173.466 1.130 RESID 70 (R): CA 53.161 53.161 54.636 -1.475 RESID 70 (R): CB 32.453 32.453 32.279 0.174 RESID 70 (R): H 9.083 9.083 8.967 0.116 RESID 71 (I): N 118.496 118.496 119.034 -0.538 RESID 71 (I): C 175.625 175.625 175.979 -0.354 RESID 71 (I): CA 59.776 59.776 59.761 0.015 RESID 71 (I): CB 37.967 37.967 40.928 -2.961 RESID 71 (I): H 7.864 7.864 8.180 -0.316 RESID 72 (K): N 127.423 127.423 126.857 0.566 RESID 72 (K): C 177.659 177.659 177.238 0.421 RESID 72 (K): CA 57.428 57.428 57.143 0.285 RESID 72 (K): CB 31.374 31.374 32.144 -0.770 RESID 72 (K): H 8.720 8.720 8.905 -0.185 RESID 73 (G): N 112.604 112.604 112.883 -0.279 RESID 73 (G): C 173.729 173.729 173.624 0.105 RESID 73 (G): CA 45.831 45.831 44.967 0.864 RESID 73 (G): H 8.930 8.930 8.927 0.003 RESID 74 (L): N 119.538 119.538 120.039 -0.501 RESID 74 (L): C 175.802 175.802 174.880 0.922 RESID 74 (L): CA 53.661 53.661 53.457 0.204 RESID 74 (L): CB 44.053 44.053 45.308 -1.255 RESID 74 (L): H 7.547 7.547 7.565 -0.018 RESID 75 (S): N 118.994 118.994 117.219 1.775 RESID 75 (S): C 173.111 173.111 173.118 -0.007 RESID 75 (S): CA 57.696 57.696 57.710 -0.014 RESID 75 (S): CB 63.073 63.073 63.286 -0.213 RESID 75 (S): H 9.076 9.076 8.534 0.542 RESID 76 (F): N 117.802 117.802 120.399 -2.597 RESID 76 (F): C 173.564 173.564 175.224 -1.660 RESID 76 (F): CA 55.409 55.409 55.913 -0.503 RESID 76 (F): CB 41.843 41.843 42.172 -0.329 RESID 76 (F): H 8.119 8.119 7.959 0.160 RESID 77 (S): N 113.918 113.918 118.412 -4.494 RESID 77 (S): C 173.194 173.194 174.469 -1.275 RESID 77 (S): CA 55.999 55.999 57.926 -1.927 RESID 77 (S): CB 65.218 65.218 64.189 1.030 RESID 77 (S): H 8.989 8.989 8.692 0.297 RESID 78 (V): N 123.662 123.662 125.211 -1.549 RESID 78 (V): C 176.057 176.057 176.207 -0.150 RESID 78 (V): CA 62.091 62.091 63.806 -1.715 RESID 78 (V): CB 32.294 32.294 31.597 0.697 RESID 78 (V): H 8.995 8.995 8.418 0.577 RESID 79 (K): N 129.417 129.417 129.584 -0.167 RESID 79 (K): C 176.436 176.436 174.608 1.828 RESID 79 (K): CA 57.652 57.652 54.374 3.278 RESID 79 (K): CB 32.473 32.473 36.118 -3.645 RESID 79 (K): H 9.425 9.425 9.017 0.408 RESID 80 (V): N 108.616 108.616 124.723 -16.107 RESID 80 (V): CA 59.097 59.097 62.630 -3.533 RESID 80 (V): CB 34.082 34.082 32.639 1.443 RESID 80 (V): H 7.380 7.380 8.545 -1.165 RESID 81 (C): N 123.254 123.254 127.339 -4.085 RESID 81 (C): C 172.053 172.053 173.785 -1.732 RESID 81 (C): CA 59.739 59.739 58.399 1.340 RESID 81 (C): CB 27.332 27.332 30.673 -3.341 RESID 81 (C): H 9.759 9.759 8.460 1.299 RESID 82 (G): N 118.450 118.450 114.450 4.000 RESID 82 (G): C 171.814 171.814 174.788 -2.974 RESID 82 (G): CA 44.353 44.353 46.436 -2.083 RESID 82 (G): H 8.537 8.537 8.552 -0.015 RESID 83 (E): N 113.964 113.964 121.219 -7.255 RESID 83 (E): C 179.320 179.320 177.256 2.064 RESID 83 (E): CA 57.675 57.675 57.679 -0.004 RESID 83 (E): CB 29.907 29.907 30.094 -0.187 RESID 83 (E): H 8.473 8.473 8.715 -0.242 RESID 84 (R): N 117.544 117.544 117.989 -0.445 RESID 84 (R): C 177.252 177.252 175.608 1.644 RESID 84 (R): CA 54.504 54.504 55.437 -0.933 RESID 84 (R): CB 31.546 31.546 30.602 0.944 RESID 84 (R): H 9.760 9.760 8.296 1.464 RESID 85 (K): N 124.160 124.160 119.790 4.370 RESID 85 (K): C 173.379 173.379 175.777 -2.398 RESID 85 (K): CA 55.232 55.232 56.171 -0.939 RESID 85 (K): CB 34.212 34.212 34.587 -0.375 RESID 85 (K): H 8.494 8.494 7.661 0.833 RESID 86 (C): N 126.472 126.472 118.848 7.624 RESID 86 (C): C 171.935 171.935 172.757 -0.822 RESID 86 (C): CA 55.878 55.878 58.267 -2.389 RESID 86 (C): CB 30.304 30.304 30.675 -0.371 RESID 86 (C): H 9.221 9.221 8.333 0.888 RESID 87 (V): N 126.426 126.426 123.543 2.883 RESID 87 (V): C 173.760 173.760 174.017 -0.257 RESID 87 (V): CA 61.333 61.333 61.168 0.165 RESID 87 (V): CB 33.338 33.338 34.299 -0.961 RESID 87 (V): H 8.623 8.623 9.189 -0.566 RESID 88 (L): N 125.701 125.701 125.928 -0.227 RESID 88 (L): C 175.424 175.424 175.113 0.311 RESID 88 (L): CA 52.085 52.085 54.080 -1.995 RESID 88 (L): CB 44.544 44.544 46.459 -1.915 RESID 88 (L): H 9.592 9.592 8.893 0.699 RESID 89 (F): N 118.314 118.314 123.103 -4.789 RESID 89 (F): C 177.068 177.068 176.180 0.888 RESID 89 (F): CA 55.875 55.875 56.785 -0.909 RESID 89 (F): CB 38.837 38.837 38.594 0.243 RESID 89 (F): H 8.979 8.979 8.969 0.010 RESID 90 (I): N 119.039 119.039 118.918 0.121 RESID 90 (I): C 173.692 173.692 174.801 -1.109 RESID 90 (I): CA 58.672 58.672 59.706 -1.034 RESID 90 (I): CB 40.183 40.183 40.156 0.027 RESID 90 (I): H 9.447 9.447 8.426 1.021 RESID 91 (E): N 122.801 122.801 125.491 -2.690 RESID 91 (E): C 175.565 175.565 174.699 0.866 RESID 91 (E): CA 54.465 54.465 54.889 -0.424 RESID 91 (E): CB 29.662 29.662 33.350 -3.688 RESID 91 (E): H 8.360 8.360 8.458 -0.098 RESID 92 (W): N 126.018 126.018 124.083 1.935 RESID 92 (W): C 175.070 175.070 175.276 -0.206 RESID 92 (W): CA 56.190 56.190 56.657 -0.467 RESID 92 (W): CB 30.582 30.582 31.940 -1.358 RESID 92 (W): H 9.425 9.425 8.557 0.868 RESID 93 (E): N 126.381 126.381 119.641 6.740 RESID 93 (E): C 175.637 175.637 175.867 -0.230 RESID 93 (E): CA 56.769 56.769 57.686 -0.917 RESID 93 (E): CB 25.944 25.944 28.625 -2.681 RESID 93 (E): H 8.914 8.914 9.043 -0.129 RESID 94 (K): N 107.891 107.891 112.682 -4.791 RESID 94 (K): C 175.359 175.359 175.314 0.045 RESID 94 (K): CA 57.429 57.429 57.057 0.372 RESID 94 (K): CB 28.642 28.642 31.038 -2.396 RESID 94 (K): H 8.634 8.634 8.431 0.203 RESID 95 (K): N 120.490 120.490 118.599 1.891 RESID 95 (K): C 174.369 174.369 174.209 0.160 RESID 95 (K): CA 54.353 54.353 54.676 -0.323 RESID 95 (K): CB 34.463 34.463 35.671 -1.208 RESID 95 (K): H 7.924 7.924 7.639 0.285 RESID 96 (T): N 115.278 115.278 113.790 1.488 RESID 96 (T): C 174.317 174.317 173.308 1.009 RESID 96 (T): CA 61.203 61.203 60.569 0.634 RESID 96 (T): CB 69.348 69.348 69.677 -0.329 RESID 96 (T): H 7.967 7.967 7.786 0.181 RESID 97 (Y): N 123.254 123.254 125.080 -1.826 RESID 97 (Y): C 173.320 173.320 174.989 -1.669 RESID 97 (Y): CA 55.884 55.884 56.288 -0.404 RESID 97 (Y): CB 41.136 41.136 41.356 -0.220 RESID 97 (Y): H 9.232 9.232 8.883 0.349 RESID 98 (Q): N 122.574 122.574 118.590 3.984 RESID 98 (Q): C 172.781 172.781 174.477 -1.696 RESID 98 (Q): CA 55.171 55.171 55.042 0.129 RESID 98 (Q): CB 28.399 28.399 31.421 -3.022 RESID 98 (Q): H 9.000 9.000 8.898 0.102 RESID 99 (L): N 130.218 130.218 124.618 5.600 RESID 99 (L): C 172.806 172.806 174.354 -1.548 RESID 99 (L): CA 52.050 52.050 53.646 -1.596 RESID 99 (L): CB 44.752 44.752 45.488 -0.736 RESID 99 (L): H 9.246 9.246 9.152 0.094 RESID 100 (D): N 124.931 124.931 126.571 -1.640 RESID 100 (D): C 172.626 172.626 174.445 -1.819 RESID 100 (D): CA 50.430 50.430 53.090 -2.660 RESID 100 (D): CB 37.328 37.328 43.008 -5.680 RESID 100 (D): H 9.253 9.253 8.645 0.608 RESID 101 (L): N 119.402 119.402 119.551 -0.149 RESID 101 (L): C 173.869 173.869 174.458 -0.589 RESID 101 (L): CA 51.655 51.655 51.955 -0.300 RESID 101 (L): CB 44.166 44.166 43.267 0.899 RESID 101 (L): H 8.726 8.726 7.747 0.979 RESID 102 (F): N 117.952 117.952 116.699 1.253 RESID 102 (F): C 175.853 175.853 175.553 0.300 RESID 102 (F): CA 53.282 53.282 56.353 -3.071 RESID 102 (F): CB 41.824 41.824 40.891 0.933 RESID 102 (F): H 8.236 8.236 8.713 -0.477 RESID 103 (T): N 106.853 106.853 117.555 -10.702 RESID 103 (T): C 175.154 175.154 174.271 0.883 RESID 103 (T): CA 57.685 57.685 60.667 -2.982 RESID 103 (T): CB 71.037 71.037 69.621 1.416 RESID 103 (T): H 7.917 7.917 8.557 -0.640 RESID 104 (A): N 122.348 122.348 129.093 -6.745 RESID 104 (A): C 175.947 175.947 174.817 1.130 RESID 104 (A): CA 49.807 49.807 50.224 -0.417 RESID 104 (A): CB 22.428 22.428 22.500 -0.072 RESID 104 (A): H 8.930 8.930 8.943 -0.013 RESID 105 (L): N 119.855 119.855 119.764 0.091 RESID 105 (L): C 179.628 179.628 178.796 0.832 RESID 105 (L): CA 53.123 53.123 54.358 -1.235 RESID 105 (L): CB 41.334 41.334 43.255 -1.921 RESID 105 (L): H 8.316 8.316 9.007 -0.691 RESID 106 (A): N 123.662 123.662 124.049 -0.387 RESID 106 (A): C 181.056 181.056 177.827 3.229 RESID 106 (A): CA 56.349 56.349 54.904 1.445 RESID 106 (A): CB 17.315 17.315 18.580 -1.265 RESID 106 (A): H 8.306 8.306 8.246 0.060 RESID 107 (E): N 114.825 114.825 114.439 0.386 RESID 107 (E): C 177.854 177.854 176.815 1.039 RESID 107 (E): CA 58.386 58.386 57.797 0.589 RESID 107 (E): CB 27.844 27.844 29.241 -1.397 RESID 107 (E): H 9.754 9.754 8.608 1.146 RESID 108 (E): N 115.097 115.097 117.597 -2.500 RESID 108 (E): C 178.001 178.001 177.111 0.890 RESID 108 (E): CA 54.926 54.926 56.018 -1.092 RESID 108 (E): CB 30.001 30.001 29.347 0.654 RESID 108 (E): H 7.859 7.859 7.706 0.153 RESID 109 (K): N 118.360 118.360 121.849 -3.489 RESID 109 (K): C 172.691 172.691 176.934 -4.243 RESID 109 (K): CA 62.902 62.902 62.059 0.843 RESID 109 (K): CB 30.541 30.541 30.288 0.253 RESID 109 (K): H 7.660 7.660 7.436 0.224 RESID 111 (Y): N 114.054 114.054 118.347 -4.293 RESID 111 (Y): C 179.764 179.764 177.958 1.806 RESID 111 (Y): CA 58.998 58.998 60.837 -1.839 RESID 111 (Y): CB 35.956 35.956 37.358 -1.402 RESID 111 (Y): H 6.583 6.583 8.497 -1.914 RESID 112 (A): N 124.749 124.749 121.716 3.033 RESID 112 (A): C 179.430 179.430 179.267 0.163 RESID 112 (A): CA 54.969 54.969 54.463 0.506 RESID 112 (A): CB 18.812 18.812 19.096 -0.284 RESID 112 (A): H 8.753 8.753 8.294 0.459 RESID 113 (I): N 119.130 119.130 120.078 -0.948 RESID 113 (I): C 178.646 178.646 178.437 0.209 RESID 113 (I): CA 66.401 66.401 63.791 2.610 RESID 113 (I): CB 37.237 37.237 36.463 0.774 RESID 113 (I): H 8.946 8.946 8.734 0.212 RESID 114 (F): N 121.758 121.758 120.966 0.792 RESID 114 (F): C 177.954 177.954 177.321 0.633 RESID 114 (F): CA 59.777 59.777 60.934 -1.157 RESID 114 (F): CB 39.064 39.064 38.331 0.733 RESID 114 (F): H 7.940 7.940 8.605 -0.665 RESID 115 (H): N 116.547 116.547 118.825 -2.278 RESID 115 (H): C 176.161 176.161 176.604 -0.443 RESID 115 (H): CA 59.119 59.119 59.546 -0.427 RESID 115 (H): CB 31.067 31.067 29.718 1.349 RESID 115 (H): H 7.767 7.767 7.837 -0.070 RESID 116 (F): N 109.387 109.387 112.985 -3.598 RESID 116 (F): C 177.282 177.282 176.584 0.698 RESID 116 (F): CA 61.434 61.434 60.103 1.331 RESID 116 (F): CB 37.255 37.255 39.759 -2.504 RESID 116 (F): H 8.989 8.989 8.113 0.876 RESID 117 (T): N 116.864 116.864 115.444 1.420 RESID 117 (T): C 172.889 172.889 174.761 -1.872 RESID 117 (T): CA 66.997 66.997 64.972 2.025 RESID 117 (T): CB 67.948 67.948 69.467 -1.519 RESID 117 (T): H 7.988 7.988 7.850 0.138 RESID 118 (G): N 103.320 103.320 108.798 -5.478 RESID 118 (G): C 176.912 176.912 171.575 5.337 RESID 118 (G): CA 44.182 44.182 42.555 1.627 RESID 118 (G): H 6.550 6.550 7.406 -0.856 RESID 120 (V): N 120.671 120.671 126.545 -5.874 RESID 120 (V): C 176.283 176.283 177.011 -0.728 RESID 120 (V): CA 66.940 66.940 66.204 0.736 RESID 120 (V): CB 29.852 29.852 31.665 -1.813 RESID 120 (V): H 8.408 8.408 8.454 -0.046 RESID 121 (S): N 111.789 111.789 114.352 -2.563 RESID 121 (S): C 175.658 175.658 176.682 -1.024 RESID 121 (S): CA 60.814 60.814 61.708 -0.894 RESID 121 (S): CB 60.253 60.253 62.103 -1.850 RESID 121 (S): H 8.290 8.290 8.376 -0.086 RESID 122 (Y): N 123.254 123.254 123.305 -0.051 RESID 122 (Y): C 174.611 174.611 177.425 -2.814 RESID 122 (Y): CA 58.546 58.546 60.898 -2.352 RESID 122 (Y): CB 38.139 38.139 38.328 -0.189 RESID 122 (Y): H 6.303 6.303 7.417 -1.114 RESID 123 (L): N 114.825 114.825 119.950 -5.125 RESID 123 (L): C 178.891 178.891 179.166 -0.275 RESID 123 (L): CA 56.779 56.779 57.974 -1.195 RESID 123 (L): CB 40.638 40.638 40.704 -0.066 RESID 123 (L): H 6.965 6.965 7.488 -0.523 RESID 124 (I): N 114.915 114.915 118.481 -3.566 RESID 124 (I): C 177.187 177.187 177.784 -0.597 RESID 124 (I): CA 64.431 64.431 65.441 -1.010 RESID 124 (I): CB 36.555 36.555 37.377 -0.822 RESID 124 (I): H 7.531 7.531 7.872 -0.341 RESID 125 (R): N 115.278 115.278 119.781 -4.503 RESID 125 (R): C 178.473 178.473 178.559 -0.086 RESID 125 (R): CA 58.459 58.459 58.662 -0.203 RESID 125 (R): CB 27.079 27.079 29.237 -2.158 RESID 125 (R): H 6.809 6.809 7.485 -0.676 RESID 126 (I): N 124.160 124.160 119.186 4.974 RESID 126 (I): C 178.172 178.172 177.655 0.517 RESID 126 (I): CA 60.927 60.927 63.376 -2.449 RESID 126 (I): CB 34.466 34.466 37.270 -2.804 RESID 126 (I): H 7.408 7.408 7.523 -0.115 RESID 127 (R): N 117.136 117.136 120.621 -3.485 RESID 127 (R): C 179.227 179.227 178.508 0.719 RESID 127 (R): CA 60.216 60.216 60.009 0.207 RESID 127 (R): CB 27.789 27.789 29.657 -1.868 RESID 127 (R): H 8.230 8.230 7.839 0.391 RESID 128 (A): N 121.305 121.305 121.089 0.216 RESID 128 (A): C 179.933 179.933 179.024 0.909 RESID 128 (A): CA 54.706 54.706 55.248 -0.542 RESID 128 (A): CB 18.338 18.338 18.206 0.132 RESID 128 (A): H 8.666 8.666 7.796 0.870 RESID 129 (A): N 120.943 120.943 121.700 -0.757 RESID 129 (A): C 181.336 181.336 179.911 1.425 RESID 129 (A): CA 54.708 54.708 54.932 -0.224 RESID 129 (A): CB 16.860 16.860 18.226 -1.366 RESID 129 (A): H 7.837 7.837 7.634 0.203 RESID 130 (L): N 117.726 117.726 117.743 -0.017 RESID 130 (L): C 179.432 179.432 179.626 -0.194 RESID 130 (L): CA 57.176 57.176 57.453 -0.277 RESID 130 (L): CB 40.566 40.566 41.899 -1.333 RESID 130 (L): H 8.114 8.114 8.272 -0.158 RESID 131 (K): N 124.115 124.115 121.319 2.796 RESID 131 (K): C 181.452 181.452 179.622 1.830 RESID 131 (K): CA 58.886 58.886 58.957 -0.071 RESID 131 (K): CB 32.198 32.198 31.917 0.281 RESID 131 (K): H 8.849 8.849 8.174 0.675 RESID 132 (K): N 119.447 119.447 118.353 1.094 RESID 132 (K): C 177.607 177.607 178.060 -0.453 RESID 132 (K): CA 57.952 57.952 58.634 -0.682 RESID 132 (K): CB 31.425 31.425 31.863 -0.438 RESID 132 (K): H 7.778 7.778 8.163 -0.385 RESID 133 (K): N 116.638 116.638 115.773 0.865 RESID 133 (K): C 174.681 174.681 175.680 -0.999 RESID 133 (K): CA 55.078 55.078 55.463 -0.385 RESID 133 (K): CB 31.640 31.640 32.745 -1.105 RESID 133 (K): H 7.617 7.617 7.681 -0.064 RESID 134 (N): N 110.792 110.792 116.467 -5.675 RESID 134 (N): C 174.034 174.034 173.348 0.686 RESID 134 (N): CA 54.615 54.615 54.024 0.591 RESID 134 (N): CB 36.052 36.052 37.175 -1.123 RESID 134 (N): H 8.123 8.123 8.420 -0.297 RESID 135 (Y): N 115.867 115.867 116.601 -0.734 RESID 135 (Y): C 175.122 175.122 174.079 1.043 RESID 135 (Y): CA 56.752 56.752 57.172 -0.420 RESID 135 (Y): CB 41.916 41.916 43.604 -1.688 RESID 135 (Y): H 8.133 8.133 7.869 0.264 RESID 136 (K): N 119.870 119.870 123.168 -3.298 RESID 136 (K): C 174.324 174.324 174.292 0.032 RESID 136 (K): CA 55.181 55.181 55.035 0.146 RESID 136 (K): CB 34.073 34.073 36.309 -2.236 RESID 136 (K): H 9.234 9.234 8.770 0.464 RESID 137 (L): N 129.708 129.708 128.633 1.075 RESID 137 (L): C 173.798 173.798 174.787 -0.989 RESID 137 (L): CA 52.834 52.834 54.386 -1.552 RESID 137 (L): CB 44.983 44.983 43.775 1.208 RESID 137 (L): H 8.959 8.959 8.812 0.147 RESID 140 (Y): N 120.580 120.580 114.340 6.240 RESID 140 (Y): C 174.705 174.705 176.415 -1.710 RESID 140 (Y): CA 56.452 56.452 58.057 -1.605 RESID 140 (Y): CB 38.301 38.301 38.688 -0.387 RESID 140 (Y): H 8.962 8.962 7.326 1.636 RESID 141 (G): N 104.986 104.986 106.421 -1.435 RESID 141 (G): C 181.854 181.854 172.592 9.262 RESID 141 (G): CA 44.122 44.122 44.590 -0.468 RESID 141 (G): H 7.555 7.555 7.748 -0.193 RESID 142 (L): N 118.269 118.269 121.452 -3.183 RESID 142 (L): C 174.067 174.067 176.178 -2.111 RESID 142 (L): CA 52.502 52.502 54.005 -1.503 RESID 142 (L): CB 44.542 44.542 42.796 1.746 RESID 142 (L): H 7.794 7.794 8.384 -0.590 RESID 143 (F): N 122.076 122.076 126.011 -3.935 RESID 143 (F): C 175.199 175.199 175.136 0.063 RESID 143 (F): CA 56.032 56.032 57.779 -1.748 RESID 143 (F): CB 42.070 42.070 39.679 2.391 RESID 143 (F): H 9.522 9.522 9.774 -0.252 RESID 144 (K): N 121.305 121.305 125.909 -4.604 RESID 144 (K): C 176.917 176.917 176.658 0.259 RESID 144 (K): CA 55.356 55.356 54.533 0.823 RESID 144 (K): CB 33.679 33.679 32.681 0.998 RESID 144 (K): H 9.076 9.076 8.839 0.237 RESID 145 (N): N 126.834 126.834 124.802 2.032 RESID 145 (N): C 175.070 175.070 174.850 0.220 RESID 145 (N): CA 54.764 54.764 54.013 0.751 RESID 145 (N): CB 36.430 36.430 37.829 -1.399 RESID 145 (N): H 9.618 9.618 9.240 0.378 RESID 146 (Q): N 110.112 110.112 110.923 -0.811 RESID 146 (Q): C 175.198 175.198 175.308 -0.110 RESID 146 (Q): CA 56.896 56.896 57.649 -0.753 RESID 146 (Q): CB 26.368 26.368 28.188 -1.819 RESID 146 (Q): H 9.140 9.140 8.842 0.298 RESID 147 (T): N 116.003 116.003 116.762 -0.759 RESID 147 (T): C 173.224 173.224 173.338 -0.114 RESID 147 (T): CA 61.450 61.450 62.469 -1.020 RESID 147 (T): CB 70.285 70.285 69.613 0.672 RESID 147 (T): H 8.069 8.069 7.589 0.480 RESID 148 (L): N 129.281 129.281 129.485 -0.204 RESID 148 (L): C 176.703 176.703 175.410 1.293 RESID 148 (L): CA 55.466 55.466 55.370 0.096 RESID 148 (L): CB 41.725 41.725 42.511 -0.787 RESID 148 (L): H 8.831 8.831 8.722 0.109 RESID 149 (V): N 130.189 130.189 128.085 2.104 RESID 149 (V): C 175.012 175.012 173.695 1.317 RESID 149 (V): CA 59.269 59.269 58.942 0.327 RESID 149 (V): CB 31.456 31.456 34.657 -3.200 RESID 149 (V): H 9.243 9.243 8.197 1.046 RESID 151 (L): N 123.481 123.481 117.177 6.304 RESID 151 (L): C 177.679 177.679 177.068 0.611 RESID 151 (L): CA 53.997 53.997 54.795 -0.798 RESID 151 (L): CB 43.619 43.619 42.724 0.895 RESID 151 (L): H 8.080 8.080 8.131 -0.051 RESID 152 (K): N 126.381 126.381 122.336 4.045 RESID 152 (K): C 175.115 175.115 175.324 -0.209 RESID 152 (K): CA 54.596 54.596 56.206 -1.610 RESID 152 (K): CB 29.065 29.065 31.952 -2.887 RESID 152 (K): H 9.112 9.112 8.647 0.465 RESID 153 (I): N 113.737 113.737 116.306 -2.569 RESID 153 (I): C 175.748 175.748 173.397 2.351 RESID 153 (I): CA 58.389 58.389 59.597 -1.208 RESID 153 (I): CB 41.803 41.803 40.990 0.813 RESID 153 (I): H 7.304 7.304 7.531 -0.227 RESID 154 (T): N 110.656 110.656 113.559 -2.903 RESID 154 (T): C 174.864 174.864 173.609 1.255 RESID 154 (T): CA 62.141 62.141 62.066 0.075 RESID 154 (T): CB 70.413 70.413 70.983 -0.570 RESID 154 (T): H 9.382 9.382 9.556 -0.174 RESID 155 (T): N 110.746 110.746 117.720 -6.974 RESID 155 (T): C 174.718 174.718 175.199 -0.481 RESID 155 (T): CA 58.785 58.785 60.939 -2.154 RESID 155 (T): CB 72.277 72.277 71.786 0.491 RESID 155 (T): H 7.746 7.746 8.369 -0.623 RESID 156 (E): N 122.302 122.302 124.000 -1.698 RESID 156 (E): C 177.289 177.289 178.360 -1.071 RESID 156 (E): CA 58.824 58.824 61.082 -2.258 RESID 156 (E): CB 28.381 28.381 29.223 -0.842 RESID 156 (E): H 9.490 9.490 9.050 0.440 RESID 157 (K): N 118.905 118.905 118.058 0.847 RESID 157 (K): C 178.241 178.241 179.042 -0.801 RESID 157 (K): CA 59.765 59.765 59.108 0.657 RESID 157 (K): CB 31.278 31.278 31.674 -0.396 RESID 157 (K): H 8.329 8.329 8.635 -0.306 RESID 158 (E): N 116.230 116.230 119.907 -3.677 RESID 158 (E): C 178.988 178.988 178.696 0.292 RESID 158 (E): CA 58.256 58.256 59.700 -1.444 RESID 158 (E): CB 29.058 29.058 29.421 -0.363 RESID 158 (E): H 7.611 7.611 8.244 -0.633 RESID 159 (L): N 118.978 118.978 120.953 -1.975 RESID 159 (L): C 176.347 176.347 178.528 -2.181 RESID 159 (L): CA 53.239 53.239 58.248 -5.009 RESID 159 (L): CB 39.543 39.543 41.924 -2.381 RESID 159 (L): H 7.704 7.704 8.280 -0.576 RESID 160 (I): N 117.227 117.227 114.725 2.502 RESID 160 (I): C 177.219 177.219 177.511 -0.292 RESID 160 (I): CA 65.615 65.615 64.832 0.783 RESID 160 (I): CB 37.557 37.557 37.106 0.451 RESID 160 (I): H 7.886 7.886 7.477 0.409 RESID 161 (K): N 115.912 115.912 119.085 -3.173 RESID 161 (K): C 180.990 180.990 178.920 2.070 RESID 161 (K): CA 58.631 58.631 58.280 0.351 RESID 161 (K): CB 30.748 30.748 31.860 -1.112 RESID 161 (K): H 7.536 7.536 7.638 -0.102 RESID 162 (E): N 120.852 120.852 119.403 1.449 RESID 162 (E): C 178.793 178.793 177.776 1.017 RESID 162 (E): CA 57.982 57.982 58.321 -0.339 RESID 162 (E): CB 27.792 27.792 29.626 -1.834 RESID 162 (E): H 8.392 8.392 7.962 0.430 RESID 163 (L): N 115.912 115.912 116.635 -0.723 RESID 163 (L): C 176.370 176.370 177.129 -0.759 RESID 163 (L): CA 55.094 55.094 55.416 -0.322 RESID 163 (L): CB 41.174 41.174 42.799 -1.625 RESID 163 (L): H 8.031 8.031 7.734 0.297 RESID 164 (G): N 103.160 103.160 105.810 -2.650 RESID 164 (G): C 174.240 174.240 173.933 0.307 RESID 164 (G): CA 44.302 44.302 45.078 -0.776 RESID 164 (G): H 7.625 7.625 7.886 -0.261 RESID 165 (F): N 117.952 117.952 118.653 -0.701 RESID 165 (F): C 174.556 174.556 175.396 -0.840 RESID 165 (F): CA 55.465 55.465 56.425 -0.960 RESID 165 (F): CB 40.762 40.762 42.012 -1.250 RESID 165 (F): H 7.283 7.283 7.808 -0.525 RESID 166 (T): N 118.178 118.178 114.000 4.178 RESID 166 (T): C 175.306 175.306 173.988 1.318 RESID 166 (T): CA 63.466 63.466 61.342 2.124 RESID 166 (T): CB 68.721 68.721 70.221 -1.500 RESID 166 (T): H 9.678 9.678 8.945 0.733 RESID 167 (Y): N 128.239 128.239 123.826 4.413 RESID 167 (Y): C 173.297 173.297 175.372 -2.075 RESID 167 (Y): CA 60.412 60.412 58.650 1.762 RESID 167 (Y): CB 36.722 36.722 39.151 -2.429 RESID 167 (Y): H 9.264 9.264 8.489 0.775 RESID 168 (R): N 126.789 126.789 127.124 -0.335 RESID 168 (R): C 175.297 175.297 174.638 0.659 RESID 168 (R): CA 52.765 52.765 53.901 -1.137 RESID 168 (R): CB 31.326 31.326 32.889 -1.563 RESID 168 (R): H 7.030 7.030 8.639 -1.609 RESID 169 (I): N 119.221 119.221 115.655 3.566 RESID 169 (I): C 174.522 174.522 175.035 -0.513 RESID 169 (I): CA 60.279 60.279 57.149 3.130 RESID 169 (I): CB 34.647 34.647 39.834 -5.187 RESID 169 (I): H 8.349 8.349 8.322 0.027 RESID 171 (K): N 111.335 111.335 116.911 -5.576 RESID 171 (K): C 176.638 176.638 177.832 -1.194 RESID 171 (K): CA 57.538 57.538 58.986 -1.448 RESID 171 (K): CB 31.967 31.967 31.764 0.203 RESID 171 (K): H 8.198 8.198 8.434 -0.236 RESID 172 (K): N 116.411 116.411 116.669 -0.258 RESID 172 (K): C 175.331 175.331 175.687 -0.356 RESID 172 (K): CA 54.001 54.001 55.598 -1.597 RESID 172 (K): CB 31.818 31.818 33.509 -1.691 RESID 172 (K): H 7.843 7.843 7.463 0.380 RESID 173 (R): N 120.490 120.490 117.736 2.754 RESID 173 (R): C 172.830 172.830 174.972 -2.142 RESID 173 (R): CA 57.175 57.175 56.515 0.660 RESID 173 (R): CB 28.829 28.829 28.706 0.123 RESID 173 (R): H 6.917 6.917 7.682 -0.765 N HA C CA CB H RESID 3 (T): -0.083 ----- 0.254 0.055 0.308 0.645 RESID 4 (L): -1.658 ----- 0.085 0.073 -2.848 -0.176 RESID 5 (I): 0.014 ----- 0.452 -0.866 -0.263 -0.113 RESID 6 (Q): -0.145 ----- 0.158 -0.964 0.020 -0.124 RESID 7 (G): 0.495 ----- -1.362 -0.218 ----- 0.625 RESID 8 (K): -0.819 ----- 1.407 1.988 -0.879 1.553 RESID 9 (K): -1.764 ----- ----- -0.534 -1.082 0.197 RESID 10 (I): 3.987 ----- 0.317 -0.358 -1.197 -0.418 RESID 11 (V): -0.760 ----- -1.641 1.702 -0.306 0.439 RESID 12 (N): -1.649 ----- 0.088 -0.321 -1.202 0.488 RESID 13 (H): 0.740 ----- 0.725 1.208 0.007 -0.089 RESID 14 (L): -4.947 ----- 1.284 0.060 -1.339 0.066 RESID 15 (R): -2.892 ----- -2.051 2.972 -1.005 0.069 RESID 16 (S): -6.184 ----- 0.477 -3.221 -0.312 -1.107 RESID 17 (R): 0.428 ----- -0.733 0.245 1.417 -0.164 RESID 18 (L): 1.685 ----- 0.933 -0.963 -0.117 1.270 RESID 19 (A): 1.002 ----- -1.248 -0.751 0.715 0.743 RESID 20 (F): -2.453 ----- -0.566 -0.290 -0.013 0.054 RESID 21 (E): 1.795 ----- -0.362 -0.764 -2.429 -1.089 RESID 22 (Y): 5.058 ----- 0.416 -2.901 -0.349 0.604 RESID 23 (N): 1.161 ----- 0.198 -0.850 -1.508 -0.001 RESID 24 (G): -0.345 ----- -0.565 -0.029 ----- 0.425 RESID 25 (Q): -2.033 ----- -1.303 -1.368 0.203 -0.323 RESID 26 (L): 2.720 ----- -0.362 0.186 -3.234 0.208 RESID 27 (I): 5.330 ----- 1.035 0.643 -3.038 -0.125 RESID 28 (K): -1.627 ----- 1.174 1.394 -1.599 0.074 RESID 29 (I): 8.501 ----- 1.117 0.644 -3.296 0.263 RESID 30 (L): 5.165 ----- 0.734 1.043 -4.184 0.781 RESID 31 (S): -3.469 ----- 1.071 -0.578 -0.586 0.169 RESID 32 (K): -5.164 ----- -0.758 -1.170 -1.688 0.084 RESID 33 (N): -0.059 ----- -1.750 -1.706 -0.636 0.177 RESID 34 (I): -0.591 ----- 0.554 0.172 -3.467 0.164 RESID 35 (V): 2.773 ----- 0.883 0.285 -0.739 0.401 RESID 36 (A): -2.128 ----- 0.247 0.923 -0.428 0.342 RESID 37 (V): -2.542 ----- -1.571 -0.376 -0.973 0.412 RESID 38 (G): 1.700 ----- -1.455 -0.355 ----- 0.737 RESID 39 (S): -2.522 ----- -1.618 -1.789 -1.310 1.240 RESID 40 (L): -5.783 ----- 2.268 1.306 0.940 -0.474 RESID 41 (R): 4.511 ----- -0.362 2.112 -2.538 -0.806 RESID 42 (R): -7.364 ----- -3.363 -0.341 -2.208 -0.725 RESID 43 (E): -3.838 ----- 0.912 -1.075 -2.264 -0.231 RESID 44 (E): -0.271 ----- -1.356 -0.195 -1.879 -0.271 RESID 45 (K): -3.897 ----- 1.197 1.912 -1.585 -0.419 RESID 46 (M): -4.667 ----- -0.449 -2.287 -0.648 0.203 RESID 47 (L): -2.877 ----- 2.187 -0.812 -0.493 1.151 RESID 48 (N): 0.599 ----- 0.511 1.223 -1.485 0.367 RESID 49 (D): -1.191 ----- -0.386 -1.337 -3.810 -0.188 RESID 50 (V): 0.030 ----- -2.175 0.056 -1.404 0.394 RESID 51 (D): -2.381 ----- -1.498 -0.582 0.487 0.440 RESID 52 (L): -1.736 ----- -1.402 -0.967 -1.861 0.617 RESID 53 (L): -1.502 ----- -1.465 -1.262 -0.100 0.080 RESID 54 (I): 0.390 ----- -0.100 -1.373 -1.253 0.267 RESID 55 (I): -1.820 ----- -0.155 -1.840 -5.997 1.433 RESID 56 (V): 3.276 ----- 1.796 -0.368 -1.000 0.466 RESID 58 (E): -5.226 ----- 0.046 -0.802 0.213 -1.178 RESID 59 (K): 5.111 ----- 3.462 2.550 -1.585 0.483 RESID 60 (K): -0.953 ----- -0.096 0.839 -2.146 1.616 RESID 61 (L): -6.647 ----- -0.032 -2.222 -0.456 -0.636 RESID 62 (L): 1.543 ----- 0.543 0.552 -1.248 0.226 RESID 63 (K): -2.224 ----- -2.664 0.235 -1.655 -0.447 RESID 64 (H): -5.038 ----- 0.090 -1.825 1.183 -0.012 RESID 65 (V): -0.638 ----- -2.307 3.126 -1.606 -0.299 RESID 66 (L): -4.816 ----- ----- -0.184 -3.896 1.210 RESID 68 (N): -4.767 ----- 1.562 -2.301 -1.737 -1.105 RESID 69 (I): -1.878 ----- ----- -0.168 -2.418 -1.149 RESID 70 (R): -0.135 ----- 1.130 -1.475 0.174 0.116 RESID 71 (I): -0.538 ----- -0.354 0.015 -2.961 -0.316 RESID 72 (K): 0.566 ----- 0.421 0.285 -0.770 -0.185 RESID 73 (G): -0.279 ----- 0.105 0.864 ----- 0.003 RESID 74 (L): -0.501 ----- 0.922 0.204 -1.255 -0.018 RESID 75 (S): 1.775 ----- -0.007 -0.014 -0.213 0.542 RESID 76 (F): -2.597 ----- -1.660 -0.503 -0.329 0.160 RESID 77 (S): -4.494 ----- -1.275 -1.927 1.030 0.297 RESID 78 (V): -1.549 ----- -0.150 -1.715 0.697 0.577 RESID 79 (K): -0.167 ----- 1.828 3.278 -3.645 0.408 RESID 80 (V): -16.107 ----- ----- -3.533 1.443 -1.165 RESID 81 (C): -4.085 ----- -1.732 1.340 -3.341 1.299 RESID 82 (G): 4.000 ----- -2.974 -2.083 ----- -0.015 RESID 83 (E): -7.255 ----- 2.064 -0.004 -0.187 -0.242 RESID 84 (R): -0.445 ----- 1.644 -0.933 0.944 1.464 RESID 85 (K): 4.370 ----- -2.398 -0.939 -0.375 0.833 RESID 86 (C): 7.624 ----- -0.822 -2.389 -0.371 0.888 RESID 87 (V): 2.883 ----- -0.257 0.165 -0.961 -0.566 RESID 88 (L): -0.227 ----- 0.311 -1.995 -1.915 0.699 RESID 89 (F): -4.789 ----- 0.888 -0.909 0.243 0.010 RESID 90 (I): 0.121 ----- -1.109 -1.034 0.027 1.021 RESID 91 (E): -2.690 ----- 0.866 -0.424 -3.688 -0.098 RESID 92 (W): 1.935 ----- -0.206 -0.467 -1.358 0.868 RESID 93 (E): 6.740 ----- -0.230 -0.917 -2.681 -0.129 RESID 94 (K): -4.791 ----- 0.045 0.372 -2.396 0.203 RESID 95 (K): 1.891 ----- 0.160 -0.323 -1.208 0.285 RESID 96 (T): 1.488 ----- 1.009 0.634 -0.329 0.181 RESID 97 (Y): -1.826 ----- -1.669 -0.404 -0.220 0.349 RESID 98 (Q): 3.984 ----- -1.696 0.129 -3.022 0.102 RESID 99 (L): 5.600 ----- -1.548 -1.596 -0.736 0.094 RESID 100 (D): -1.640 ----- -1.819 -2.660 -5.680 0.608 RESID 101 (L): -0.149 ----- -0.589 -0.300 0.899 0.979 RESID 102 (F): 1.253 ----- 0.300 -3.071 0.933 -0.477 RESID 103 (T): -10.702 ----- 0.883 -2.982 1.416 -0.640 RESID 104 (A): -6.745 ----- 1.130 -0.417 -0.072 -0.013 RESID 105 (L): 0.091 ----- 0.832 -1.235 -1.921 -0.691 RESID 106 (A): -0.387 ----- 3.229 1.445 -1.265 0.060 RESID 107 (E): 0.386 ----- 1.039 0.589 -1.397 1.146 RESID 108 (E): -2.500 ----- 0.890 -1.092 0.654 0.153 RESID 109 (K): -3.489 ----- -4.243 0.843 0.253 0.224 RESID 111 (Y): -4.293 ----- 1.806 -1.839 -1.402 -1.914 RESID 112 (A): 3.033 ----- 0.163 0.506 -0.284 0.459 RESID 113 (I): -0.948 ----- 0.209 2.610 0.774 0.212 RESID 114 (F): 0.792 ----- 0.633 -1.157 0.733 -0.665 RESID 115 (H): -2.278 ----- -0.443 -0.427 1.349 -0.070 RESID 116 (F): -3.598 ----- 0.698 1.331 -2.504 0.876 RESID 117 (T): 1.420 ----- -1.872 2.025 -1.519 0.138 RESID 118 (G): -5.478 ----- 5.337 1.627 ----- -0.856 RESID 120 (V): -5.874 ----- -0.728 0.736 -1.813 -0.046 RESID 121 (S): -2.563 ----- -1.024 -0.894 -1.850 -0.086 RESID 122 (Y): -0.051 ----- -2.814 -2.352 -0.189 -1.114 RESID 123 (L): -5.125 ----- -0.275 -1.195 -0.066 -0.523 RESID 124 (I): -3.566 ----- -0.597 -1.010 -0.822 -0.341 RESID 125 (R): -4.503 ----- -0.086 -0.203 -2.158 -0.676 RESID 126 (I): 4.974 ----- 0.517 -2.449 -2.804 -0.115 RESID 127 (R): -3.485 ----- 0.719 0.207 -1.868 0.391 RESID 128 (A): 0.216 ----- 0.909 -0.542 0.132 0.870 RESID 129 (A): -0.757 ----- 1.425 -0.224 -1.366 0.203 RESID 130 (L): -0.017 ----- -0.194 -0.277 -1.333 -0.158 RESID 131 (K): 2.796 ----- 1.830 -0.071 0.281 0.675 RESID 132 (K): 1.094 ----- -0.453 -0.682 -0.438 -0.385 RESID 133 (K): 0.865 ----- -0.999 -0.385 -1.105 -0.064 RESID 134 (N): -5.675 ----- 0.686 0.591 -1.123 -0.297 RESID 135 (Y): -0.734 ----- 1.043 -0.420 -1.688 0.264 RESID 136 (K): -3.298 ----- 0.032 0.146 -2.236 0.464 RESID 137 (L): 1.075 ----- -0.989 -1.552 1.208 0.147 RESID 140 (Y): 6.240 ----- -1.710 -1.605 -0.387 1.636 RESID 141 (G): -1.435 ----- 9.262 -0.468 ----- -0.193 RESID 142 (L): -3.183 ----- -2.111 -1.503 1.746 -0.590 RESID 143 (F): -3.935 ----- 0.063 -1.748 2.391 -0.252 RESID 144 (K): -4.604 ----- 0.259 0.823 0.998 0.237 RESID 145 (N): 2.032 ----- 0.220 0.751 -1.399 0.378 RESID 146 (Q): -0.811 ----- -0.110 -0.753 -1.819 0.298 RESID 147 (T): -0.759 ----- -0.114 -1.020 0.672 0.480 RESID 148 (L): -0.204 ----- 1.293 0.096 -0.787 0.109 RESID 149 (V): 2.104 ----- 1.317 0.327 -3.200 1.046 RESID 151 (L): 6.304 ----- 0.611 -0.798 0.895 -0.051 RESID 152 (K): 4.045 ----- -0.209 -1.610 -2.887 0.465 RESID 153 (I): -2.569 ----- 2.351 -1.208 0.813 -0.227 RESID 154 (T): -2.903 ----- 1.255 0.075 -0.570 -0.174 RESID 155 (T): -6.974 ----- -0.481 -2.154 0.491 -0.623 RESID 156 (E): -1.698 ----- -1.071 -2.258 -0.842 0.440 RESID 157 (K): 0.847 ----- -0.801 0.657 -0.396 -0.306 RESID 158 (E): -3.677 ----- 0.292 -1.444 -0.363 -0.633 RESID 159 (L): -1.975 ----- -2.181 -5.009 -2.381 -0.576 RESID 160 (I): 2.502 ----- -0.292 0.783 0.451 0.409 RESID 161 (K): -3.173 ----- 2.070 0.351 -1.112 -0.102 RESID 162 (E): 1.449 ----- 1.017 -0.339 -1.834 0.430 RESID 163 (L): -0.723 ----- -0.759 -0.322 -1.625 0.297 RESID 164 (G): -2.650 ----- 0.307 -0.776 ----- -0.261 RESID 165 (F): -0.701 ----- -0.840 -0.960 -1.250 -0.525 RESID 166 (T): 4.178 ----- 1.318 2.124 -1.500 0.733 RESID 167 (Y): 4.413 ----- -2.075 1.762 -2.429 0.775 RESID 168 (R): -0.335 ----- 0.659 -1.137 -1.563 -1.609 RESID 169 (I): 3.566 ----- -0.513 3.130 -5.187 0.027 RESID 171 (K): -5.576 ----- -1.194 -1.448 0.203 -0.236 RESID 172 (K): -0.258 ----- -0.356 -1.597 -1.691 0.380 RESID 173 (R): 2.754 ----- -2.142 0.660 0.123 -0.765 DATA CS_STAT_INFO N RMS: 3.626 ppm Count: 164 Average Difference: 0.796 +/- 3.549 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: 1.534 ppm Count: 160 Average Difference: 0.009 +/- 1.539 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 164 Average Difference: 0.367 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.791 ppm Count: 156 Average Difference: 1.039 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 164 Average Difference: -0.107 +/- 0.620 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 114.295 5.642 RESID 2 (L): C 175.307 175.307 175.293 0.014 RESID 2 (L): CA 54.292 54.292 53.796 0.496 RESID 2 (L): CB 42.684 42.684 45.585 -2.901 RESID 2 (L): H 9.251 9.251 9.086 0.165 RESID 3 (T): N 111.335 111.335 112.039 -0.704 RESID 3 (T): C 175.854 175.854 176.142 -0.288 RESID 3 (T): CA 60.540 60.540 60.706 -0.166 RESID 3 (T): CB 70.782 70.782 70.450 0.332 RESID 3 (T): H 8.677 8.677 7.988 0.689 RESID 4 (L): N 120.988 120.988 122.807 -1.819 RESID 4 (L): C 178.391 178.391 177.576 0.815 RESID 4 (L): CA 58.064 58.064 57.645 0.419 RESID 4 (L): CB 39.261 39.261 42.203 -2.942 RESID 4 (L): H 7.746 7.746 8.219 -0.473 RESID 5 (I): N 114.236 114.236 111.672 2.564 RESID 5 (I): C 178.339 178.339 177.202 1.137 RESID 5 (I): CA 63.582 63.582 62.184 1.398 RESID 5 (I): CB 36.799 36.799 37.628 -0.829 RESID 5 (I): H 7.821 7.821 7.725 0.096 RESID 6 (Q): N 120.399 120.399 121.039 -0.640 RESID 6 (Q): C 178.783 178.783 178.096 0.687 RESID 6 (Q): CA 58.220 58.220 58.773 -0.553 RESID 6 (Q): CB 28.115 28.115 28.618 -0.503 RESID 6 (Q): H 7.810 7.810 7.997 -0.187 RESID 7 (G): N 106.277 106.277 108.034 -1.757 RESID 7 (G): C 174.554 174.554 175.830 -1.276 RESID 7 (G): CA 46.934 46.934 46.606 0.328 RESID 7 (G): H 8.733 8.733 7.760 0.973 RESID 8 (K): N 119.991 119.991 121.618 -1.627 RESID 8 (K): C 179.433 179.433 178.707 0.726 RESID 8 (K): CA 59.892 59.892 58.572 1.320 RESID 8 (K): CB 31.332 31.332 32.117 -0.785 RESID 8 (K): H 8.688 8.688 7.580 1.108 RESID 9 (K): N 119.175 119.175 118.443 0.732 RESID 9 (K): CA 59.382 59.382 59.373 0.009 RESID 9 (K): CB 31.435 31.435 32.564 -1.129 RESID 9 (K): H 8.015 8.015 7.527 0.488 RESID 10 (I): N 120.308 120.308 117.430 2.878 RESID 10 (I): C 177.766 177.766 177.748 0.018 RESID 10 (I): CA 64.676 64.676 64.645 0.031 RESID 10 (I): CB 36.313 36.313 37.555 -1.242 RESID 10 (I): H 7.967 7.967 7.619 0.348 RESID 11 (V): N 119.130 119.130 120.431 -1.301 RESID 11 (V): C 176.606 176.606 178.063 -1.457 RESID 11 (V): CA 67.640 67.640 66.737 0.903 RESID 11 (V): CB 30.209 30.209 30.515 -0.306 RESID 11 (V): H 8.128 8.128 8.516 -0.388 RESID 12 (N): N 115.822 115.822 116.371 -0.549 RESID 12 (N): C 177.375 177.375 176.582 0.793 RESID 12 (N): CA 55.970 55.970 55.933 0.037 RESID 12 (N): CB 37.563 37.563 38.345 -0.782 RESID 12 (N): H 8.203 8.203 7.752 0.451 RESID 13 (H): N 117.659 117.659 116.146 1.513 RESID 13 (H): C 177.287 177.287 177.212 0.075 RESID 13 (H): CA 58.687 58.687 57.507 1.180 RESID 13 (H): CB 30.021 30.021 30.593 -0.572 RESID 13 (H): H 7.861 7.861 7.993 -0.132 RESID 14 (L): N 115.595 115.595 120.470 -4.875 RESID 14 (L): C 179.092 179.092 177.518 1.574 RESID 14 (L): CA 56.641 56.641 56.836 -0.195 RESID 14 (L): CB 41.020 41.020 42.320 -1.300 RESID 14 (L): H 8.376 8.376 8.368 0.008 RESID 15 (R): N 115.006 115.006 118.498 -3.492 RESID 15 (R): C 176.265 176.265 176.989 -0.724 RESID 15 (R): CA 59.884 59.884 58.079 1.805 RESID 15 (R): CB 29.072 29.072 29.958 -0.886 RESID 15 (R): H 8.074 8.074 7.941 0.133 RESID 16 (S): N 107.778 107.778 113.786 -6.008 RESID 16 (S): C 176.009 176.009 175.372 0.637 RESID 16 (S): CA 57.244 57.244 60.775 -3.531 RESID 16 (S): CB 63.525 63.525 63.541 -0.016 RESID 16 (S): H 7.136 7.136 8.155 -1.019 RESID 17 (R): N 121.532 121.532 122.576 -1.044 RESID 17 (R): C 174.482 174.482 175.340 -0.858 RESID 17 (R): CA 56.322 56.322 55.218 1.104 RESID 17 (R): CB 31.830 31.830 30.197 1.633 RESID 17 (R): H 7.913 7.913 7.673 0.240 RESID 18 (L): N 121.305 121.305 120.248 1.057 RESID 18 (L): C 176.283 176.283 175.315 0.968 RESID 18 (L): CA 54.698 54.698 55.675 -0.977 RESID 18 (L): CB 43.055 43.055 42.720 0.335 RESID 18 (L): H 8.812 8.812 7.529 1.283 RESID 19 (A): N 125.293 125.293 124.401 0.892 RESID 19 (A): C 173.780 173.780 175.199 -1.419 RESID 19 (A): CA 50.802 50.802 51.442 -0.640 RESID 19 (A): CB 22.853 22.853 22.518 0.335 RESID 19 (A): H 8.790 8.790 8.020 0.770 RESID 20 (F): N 113.117 113.117 116.350 -3.233 RESID 20 (F): C 172.708 172.708 172.851 -0.143 RESID 20 (F): CA 55.598 55.598 56.434 -0.836 RESID 20 (F): CB 41.725 41.725 41.722 0.003 RESID 20 (F): H 8.925 8.925 8.942 -0.017 RESID 21 (E): N 121.532 121.532 119.688 1.844 RESID 21 (E): C 174.830 174.830 175.226 -0.396 RESID 21 (E): CA 54.963 54.963 54.832 0.131 RESID 21 (E): CB 30.343 30.343 33.580 -3.237 RESID 21 (E): H 7.972 7.972 9.060 -1.088 RESID 22 (Y): N 125.339 125.339 122.051 3.288 RESID 22 (Y): C 174.864 174.864 174.323 0.541 RESID 22 (Y): CA 55.288 55.288 58.064 -2.776 RESID 22 (Y): CB 39.859 39.859 40.261 -0.402 RESID 22 (Y): H 9.016 9.016 8.555 0.461 RESID 23 (N): N 127.024 127.024 125.214 1.810 RESID 23 (N): C 175.410 175.410 175.197 0.213 RESID 23 (N): CA 53.054 53.054 54.057 -1.003 RESID 23 (N): CB 36.261 36.261 37.562 -1.301 RESID 23 (N): H 9.181 9.181 9.150 0.031 RESID 24 (G): N 102.755 102.755 101.593 1.162 RESID 24 (G): C 173.626 173.626 174.044 -0.418 RESID 24 (G): CA 44.935 44.935 45.018 -0.083 RESID 24 (G): H 8.666 8.666 8.132 0.534 RESID 25 (Q): N 118.722 118.722 121.241 -2.519 RESID 25 (Q): C 173.657 173.657 175.186 -1.529 RESID 25 (Q): CA 53.233 53.233 54.420 -1.187 RESID 25 (Q): CB 30.805 30.805 29.191 1.614 RESID 25 (Q): H 7.708 7.708 8.035 -0.327 RESID 26 (L): N 123.526 123.526 125.354 -1.828 RESID 26 (L): C 175.842 175.842 176.471 -0.629 RESID 26 (L): CA 53.986 53.986 54.796 -0.810 RESID 26 (L): CB 40.807 40.807 42.449 -1.642 RESID 26 (L): H 8.543 8.543 8.620 -0.077 RESID 27 (I): N 129.462 129.462 125.198 4.264 RESID 27 (I): C 175.085 175.085 174.231 0.854 RESID 27 (I): CA 58.973 58.973 58.331 0.642 RESID 27 (I): CB 35.552 35.552 37.722 -2.170 RESID 27 (I): H 8.989 8.989 9.018 -0.029 RESID 28 (K): N 125.157 125.157 127.234 -2.077 RESID 28 (K): C 176.725 176.725 175.362 1.363 RESID 28 (K): CA 56.810 56.810 55.599 1.211 RESID 28 (K): CB 31.817 31.817 33.322 -1.505 RESID 28 (K): H 8.311 8.311 8.303 0.008 RESID 29 (I): N 125.565 125.565 117.063 8.502 RESID 29 (I): C 175.685 175.685 174.389 1.296 RESID 29 (I): CA 60.405 60.405 59.572 0.833 RESID 29 (I): CB 37.031 37.031 39.920 -2.889 RESID 29 (I): H 8.209 8.209 7.947 0.262 RESID 30 (L): N 127.831 127.831 121.379 6.452 RESID 30 (L): C 178.794 178.794 178.141 0.653 RESID 30 (L): CA 54.443 54.443 53.150 1.293 RESID 30 (L): CB 40.836 40.836 44.975 -4.139 RESID 30 (L): H 9.027 9.027 8.334 0.693 RESID 31 (S): N 116.864 116.864 119.139 -2.275 RESID 31 (S): C 177.464 177.464 176.486 0.978 RESID 31 (S): CA 61.180 61.180 61.770 -0.590 RESID 31 (S): CB 62.105 62.105 63.084 -0.979 RESID 31 (S): H 8.887 8.887 8.695 0.192 RESID 32 (K): N 114.825 114.825 121.597 -6.772 RESID 32 (K): C 176.243 176.243 178.393 -2.150 RESID 32 (K): CA 57.292 57.292 58.712 -1.420 RESID 32 (K): CB 30.266 30.266 32.213 -1.947 RESID 32 (K): H 8.290 8.290 8.263 0.027 RESID 33 (N): N 117.564 117.564 117.071 0.493 RESID 33 (N): C 172.253 172.253 173.916 -1.663 RESID 33 (N): CA 52.091 52.091 53.690 -1.599 RESID 33 (N): CB 38.339 38.339 38.469 -0.130 RESID 33 (N): H 8.051 8.051 8.013 0.038 RESID 34 (I): N 118.949 118.949 119.080 -0.131 RESID 34 (I): C 175.343 175.343 174.428 0.915 RESID 34 (I): CA 60.553 60.553 60.406 0.147 RESID 34 (I): CB 38.867 38.867 41.950 -3.083 RESID 34 (I): H 7.670 7.670 7.178 0.492 RESID 35 (V): N 128.355 128.355 125.856 2.499 RESID 35 (V): C 175.543 175.543 174.449 1.094 RESID 35 (V): CA 60.014 60.014 59.892 0.122 RESID 35 (V): CB 34.231 34.231 35.956 -1.725 RESID 35 (V): H 9.698 9.698 8.871 0.827 RESID 36 (A): N 129.553 129.553 129.706 -0.153 RESID 36 (A): C 177.015 177.015 176.699 0.316 RESID 36 (A): CA 52.396 52.396 50.904 1.492 RESID 36 (A): CB 17.622 17.622 18.378 -0.756 RESID 36 (A): H 8.917 8.917 8.484 0.433 RESID 37 (V): N 115.006 115.006 121.739 -6.733 RESID 37 (V): C 174.649 174.649 176.317 -1.668 RESID 37 (V): CA 59.321 59.321 60.075 -0.754 RESID 37 (V): CB 32.386 32.386 33.088 -0.702 RESID 37 (V): H 8.214 8.214 7.713 0.501 RESID 38 (G): N 109.387 109.387 107.089 2.298 RESID 38 (G): C 174.152 174.152 175.960 -1.808 RESID 38 (G): CA 45.497 45.497 46.538 -1.041 RESID 38 (G): H 8.677 8.677 7.860 0.817 RESID 39 (S): N 116.776 116.776 119.966 -3.190 RESID 39 (S): C 175.129 175.129 176.783 -1.654 RESID 39 (S): CA 60.036 60.036 62.248 -2.212 RESID 39 (S): CB 61.522 61.522 63.088 -1.566 RESID 39 (S): H 9.705 9.705 8.183 1.522 RESID 40 (L): N 113.696 113.696 118.938 -5.242 RESID 40 (L): C 180.558 180.558 178.329 2.229 RESID 40 (L): CA 58.373 58.373 57.074 1.299 RESID 40 (L): CB 41.877 41.877 40.921 0.956 RESID 40 (L): H 7.311 7.311 7.778 -0.467 RESID 41 (R): N 121.162 121.162 117.688 3.474 RESID 41 (R): C 176.964 176.964 177.779 -0.815 RESID 41 (R): CA 58.451 58.451 56.907 1.544 RESID 41 (R): CB 28.205 28.205 30.294 -2.089 RESID 41 (R): H 6.999 6.999 7.631 -0.632 RESID 42 (R): N 111.109 111.109 117.991 -6.882 RESID 42 (R): C 172.564 172.564 176.201 -3.637 RESID 42 (R): CA 56.380 56.380 56.359 0.021 RESID 42 (R): CB 28.349 28.349 30.419 -2.070 RESID 42 (R): H 7.041 7.041 7.873 -0.832 RESID 43 (E): N 111.924 111.924 115.132 -3.208 RESID 43 (E): C 176.202 176.202 174.978 1.224 RESID 43 (E): CA 56.454 56.454 57.378 -0.924 RESID 43 (E): CB 25.301 25.301 27.107 -1.806 RESID 43 (E): H 7.757 7.757 7.978 -0.221 RESID 44 (E): N 117.861 117.861 118.252 -0.391 RESID 44 (E): C 175.197 175.197 176.514 -1.317 RESID 44 (E): CA 56.128 56.128 56.186 -0.058 RESID 44 (E): CB 28.559 28.559 30.515 -1.956 RESID 44 (E): H 7.461 7.461 7.594 -0.133 RESID 45 (K): N 115.051 115.051 118.838 -3.787 RESID 45 (K): C 177.733 177.733 176.486 1.247 RESID 45 (K): CA 59.055 59.055 57.345 1.710 RESID 45 (K): CB 32.027 32.027 33.735 -1.708 RESID 45 (K): H 8.123 8.123 8.464 -0.341 RESID 46 (M): N 114.009 114.009 118.603 -4.594 RESID 46 (M): C 174.067 174.067 174.557 -0.490 RESID 46 (M): CA 52.477 52.477 54.528 -2.051 RESID 46 (M): CB 33.974 33.974 35.466 -1.492 RESID 46 (M): H 7.767 7.767 7.594 0.173 RESID 47 (L): N 120.263 120.263 121.283 -1.020 RESID 47 (L): C 177.669 177.669 174.822 2.847 RESID 47 (L): CA 52.201 52.201 52.953 -0.752 RESID 47 (L): CB 42.908 42.908 44.023 -1.115 RESID 47 (L): H 9.481 9.481 9.166 0.315 RESID 48 (N): N 118.632 118.632 117.979 0.653 RESID 48 (N): C 174.715 174.715 174.424 0.291 RESID 48 (N): CA 55.501 55.501 53.965 1.536 RESID 48 (N): CB 38.828 38.828 40.486 -1.658 RESID 48 (N): H 9.388 9.388 8.978 0.410 RESID 49 (D): N 115.867 115.867 117.259 -1.392 RESID 49 (D): C 174.111 174.111 174.418 -0.307 RESID 49 (D): CA 51.201 51.201 52.848 -1.647 RESID 49 (D): CB 40.077 40.077 44.700 -4.623 RESID 49 (D): H 7.670 7.670 8.030 -0.360 RESID 50 (V): N 119.185 119.185 118.804 0.381 RESID 50 (V): C 172.333 172.333 174.242 -1.909 RESID 50 (V): CA 61.915 61.915 61.489 0.426 RESID 50 (V): CB 32.965 32.965 34.556 -1.591 RESID 50 (V): H 8.339 8.339 7.848 0.491 RESID 51 (D): N 124.704 124.704 125.136 -0.432 RESID 51 (D): C 173.725 173.725 175.153 -1.428 RESID 51 (D): CA 53.028 53.028 53.386 -0.358 RESID 51 (D): CB 43.829 43.829 43.234 0.595 RESID 51 (D): H 8.984 8.984 8.663 0.321 RESID 52 (L): N 120.943 120.943 123.735 -2.792 RESID 52 (L): C 173.045 173.045 174.505 -1.460 RESID 52 (L): CA 52.871 52.871 54.388 -1.517 RESID 52 (L): CB 44.253 44.253 46.384 -2.131 RESID 52 (L): H 9.081 9.081 8.682 0.399 RESID 53 (L): N 123.027 123.027 126.447 -3.420 RESID 53 (L): C 173.750 173.750 175.454 -1.704 RESID 53 (L): CA 52.333 52.333 53.672 -1.339 RESID 53 (L): CB 45.008 45.008 44.772 0.236 RESID 53 (L): H 9.146 9.146 8.802 0.344 RESID 54 (I): N 126.562 126.562 124.392 2.170 RESID 54 (I): C 175.132 175.132 176.274 -1.142 RESID 54 (I): CA 58.598 58.598 60.366 -1.768 RESID 54 (I): CB 38.561 38.561 39.221 -0.660 RESID 54 (I): H 9.440 9.440 8.414 1.026 RESID 55 (I): N 126.879 126.879 118.806 8.073 RESID 55 (I): C 175.655 175.655 174.455 1.200 RESID 55 (I): CA 57.561 57.561 60.590 -3.030 RESID 55 (I): CB 34.306 34.306 42.398 -8.092 RESID 55 (I): H 9.381 9.381 7.774 1.607 RESID 56 (V): N 128.936 128.936 121.500 7.436 RESID 56 (V): C 176.389 176.389 173.796 2.593 RESID 56 (V): CA 58.630 58.630 58.565 0.065 RESID 56 (V): CB 32.784 32.784 33.295 -0.511 RESID 56 (V): H 9.227 9.227 8.530 0.697 RESID 58 (E): N 112.423 112.423 117.699 -5.276 RESID 58 (E): C 175.946 175.946 178.020 -2.074 RESID 58 (E): CA 54.300 54.300 55.847 -1.547 RESID 58 (E): CB 32.097 32.097 31.202 0.895 RESID 58 (E): H 6.685 6.685 8.426 -1.741 RESID 59 (K): N 125.293 125.293 122.181 3.112 RESID 59 (K): C 179.248 179.248 178.599 0.649 RESID 59 (K): CA 59.774 59.774 59.285 0.489 RESID 59 (K): CB 31.077 31.077 32.364 -1.287 RESID 59 (K): H 9.108 9.108 8.589 0.519 RESID 60 (K): N 117.408 117.408 120.314 -2.906 RESID 60 (K): C 177.198 177.198 179.064 -1.866 RESID 60 (K): CA 58.213 58.213 58.787 -0.574 RESID 60 (K): CB 30.583 30.583 31.519 -0.936 RESID 60 (K): H 9.102 9.102 7.986 1.116 RESID 61 (L): N 114.779 114.779 118.326 -3.547 RESID 61 (L): C 178.790 178.790 178.662 0.128 RESID 61 (L): CA 55.024 55.024 57.622 -2.598 RESID 61 (L): CB 40.864 40.864 41.181 -0.317 RESID 61 (L): H 7.455 7.455 8.039 -0.584 RESID 62 (L): N 119.629 119.629 118.152 1.477 RESID 62 (L): C 177.762 177.762 177.680 0.082 RESID 62 (L): CA 58.198 58.198 57.902 0.296 RESID 62 (L): CB 40.731 40.731 41.966 -1.235 RESID 62 (L): H 7.714 7.714 7.447 0.267 RESID 63 (K): N 112.921 112.921 116.050 -3.129 RESID 63 (K): C 175.386 175.386 177.778 -2.392 RESID 63 (K): CA 57.356 57.356 57.490 -0.134 RESID 63 (K): CB 30.963 30.963 32.650 -1.687 RESID 63 (K): H 7.751 7.751 7.983 -0.232 RESID 64 (H): N 112.468 112.468 117.207 -4.739 RESID 64 (H): C 176.081 176.081 176.422 -0.341 RESID 64 (H): CA 55.769 55.769 57.683 -1.914 RESID 64 (H): CB 32.370 32.370 31.469 0.901 RESID 64 (H): H 7.697 7.697 7.858 -0.161 RESID 65 (V): N 117.499 117.499 116.766 0.733 RESID 65 (V): C 174.301 174.301 176.469 -2.168 RESID 65 (V): CA 66.330 66.330 63.280 3.050 RESID 65 (V): CB 29.360 29.360 30.994 -1.634 RESID 65 (V): H 6.917 6.917 7.152 -0.235 RESID 66 (L): N 113.873 113.873 119.520 -5.647 RESID 66 (L): CA 57.850 57.850 57.314 0.536 RESID 66 (L): CB 36.058 36.058 39.329 -3.271 RESID 66 (L): H 9.102 9.102 8.150 0.952 RESID 68 (N): N 110.792 110.792 116.849 -6.057 RESID 68 (N): C 174.877 174.877 173.468 1.409 RESID 68 (N): CA 50.815 50.815 52.481 -1.666 RESID 68 (N): CB 40.311 40.311 41.243 -0.932 RESID 68 (N): H 7.234 7.234 8.374 -1.140 RESID 69 (I): N 122.348 122.348 124.641 -2.293 RESID 69 (I): CA 59.912 59.912 59.963 -0.051 RESID 69 (I): CB 38.038 38.038 40.855 -2.817 RESID 69 (I): H 7.428 7.428 8.797 -1.369 RESID 70 (R): N 125.701 125.701 126.137 -0.436 RESID 70 (R): C 174.596 174.596 173.788 0.808 RESID 70 (R): CA 53.161 53.161 54.788 -1.627 RESID 70 (R): CB 32.453 32.453 33.296 -0.843 RESID 70 (R): H 9.083 9.083 9.066 0.017 RESID 71 (I): N 118.496 118.496 121.047 -2.551 RESID 71 (I): C 175.625 175.625 176.364 -0.739 RESID 71 (I): CA 59.776 59.776 60.186 -0.410 RESID 71 (I): CB 37.967 37.967 39.475 -1.508 RESID 71 (I): H 7.864 7.864 8.578 -0.714 RESID 72 (K): N 127.423 127.423 129.242 -1.819 RESID 72 (K): C 177.659 177.659 176.863 0.796 RESID 72 (K): CA 57.428 57.428 56.799 0.629 RESID 72 (K): CB 31.374 31.374 32.200 -0.826 RESID 72 (K): H 8.720 8.720 8.183 0.537 RESID 73 (G): N 112.604 112.604 112.410 0.194 RESID 73 (G): C 173.729 173.729 174.314 -0.585 RESID 73 (G): CA 45.831 45.831 45.028 0.803 RESID 73 (G): H 8.930 8.930 8.675 0.255 RESID 74 (L): N 119.538 119.538 121.013 -1.475 RESID 74 (L): C 175.802 175.802 176.274 -0.472 RESID 74 (L): CA 53.661 53.661 54.203 -0.542 RESID 74 (L): CB 44.053 44.053 43.856 0.197 RESID 74 (L): H 7.547 7.547 7.593 -0.046 RESID 75 (S): N 118.994 118.994 115.955 3.039 RESID 75 (S): C 173.111 173.111 172.789 0.322 RESID 75 (S): CA 57.696 57.696 57.710 -0.014 RESID 75 (S): CB 63.073 63.073 63.222 -0.149 RESID 75 (S): H 9.076 9.076 8.668 0.408 RESID 76 (F): N 117.802 117.802 120.505 -2.703 RESID 76 (F): C 173.564 173.564 173.944 -0.380 RESID 76 (F): CA 55.409 55.409 56.495 -1.086 RESID 76 (F): CB 41.843 41.843 41.800 0.043 RESID 76 (F): H 8.119 8.119 7.874 0.245 RESID 77 (S): N 113.918 113.918 117.442 -3.524 RESID 77 (S): C 173.194 173.194 173.657 -0.463 RESID 77 (S): CA 55.999 55.999 57.141 -1.141 RESID 77 (S): CB 65.218 65.218 65.095 0.123 RESID 77 (S): H 8.989 8.989 8.829 0.160 RESID 78 (V): N 123.662 123.662 127.699 -4.037 RESID 78 (V): C 176.057 176.057 175.997 0.060 RESID 78 (V): CA 62.091 62.091 62.985 -0.894 RESID 78 (V): CB 32.294 32.294 32.166 0.128 RESID 78 (V): H 8.995 8.995 8.915 0.080 RESID 79 (K): N 129.417 129.417 128.340 1.077 RESID 79 (K): C 176.436 176.436 174.550 1.886 RESID 79 (K): CA 57.652 57.652 54.283 3.369 RESID 79 (K): CB 32.473 32.473 37.049 -4.576 RESID 79 (K): H 9.425 9.425 8.924 0.501 RESID 80 (V): N 108.616 108.616 121.238 -12.622 RESID 80 (V): CA 59.097 59.097 60.894 -1.797 RESID 80 (V): CB 34.082 34.082 33.200 0.882 RESID 80 (V): H 7.380 7.380 8.526 -1.146 RESID 81 (C): N 123.254 123.254 128.174 -4.920 RESID 81 (C): C 172.053 172.053 174.300 -2.247 RESID 81 (C): CA 59.739 59.739 58.256 1.483 RESID 81 (C): CB 27.332 27.332 29.581 -2.249 RESID 81 (C): H 9.759 9.759 8.305 1.454 RESID 82 (G): N 118.450 118.450 115.499 2.951 RESID 82 (G): C 171.814 171.814 174.444 -2.630 RESID 82 (G): CA 44.353 44.353 46.563 -2.210 RESID 82 (G): H 8.537 8.537 8.701 -0.164 RESID 83 (E): N 113.964 113.964 120.134 -6.170 RESID 83 (E): C 179.320 179.320 177.593 1.727 RESID 83 (E): CA 57.675 57.675 57.265 0.410 RESID 83 (E): CB 29.907 29.907 29.924 -0.017 RESID 83 (E): H 8.473 8.473 8.538 -0.065 RESID 84 (R): N 117.544 117.544 117.854 -0.310 RESID 84 (R): C 177.252 177.252 176.372 0.880 RESID 84 (R): CA 54.504 54.504 55.541 -1.037 RESID 84 (R): CB 31.546 31.546 31.225 0.321 RESID 84 (R): H 9.760 9.760 8.107 1.653 RESID 85 (K): N 124.160 124.160 120.138 4.022 RESID 85 (K): C 173.379 173.379 175.539 -2.160 RESID 85 (K): CA 55.232 55.232 56.271 -1.039 RESID 85 (K): CB 34.212 34.212 34.225 -0.013 RESID 85 (K): H 8.494 8.494 7.917 0.577 RESID 86 (C): N 126.472 126.472 119.229 7.243 RESID 86 (C): C 171.935 171.935 172.369 -0.434 RESID 86 (C): CA 55.878 55.878 57.584 -1.706 RESID 86 (C): CB 30.304 30.304 29.629 0.675 RESID 86 (C): H 9.221 9.221 8.686 0.535 RESID 87 (V): N 126.426 126.426 127.050 -0.624 RESID 87 (V): C 173.760 173.760 172.819 0.941 RESID 87 (V): CA 61.333 61.333 59.785 1.548 RESID 87 (V): CB 33.338 33.338 35.868 -2.530 RESID 87 (V): H 8.623 8.623 8.897 -0.274 RESID 88 (L): N 125.701 125.701 127.644 -1.943 RESID 88 (L): C 175.424 175.424 175.183 0.241 RESID 88 (L): CA 52.085 52.085 53.636 -1.551 RESID 88 (L): CB 44.544 44.544 45.893 -1.349 RESID 88 (L): H 9.592 9.592 9.002 0.590 RESID 89 (F): N 118.314 118.314 122.795 -4.481 RESID 89 (F): C 177.068 177.068 175.929 1.139 RESID 89 (F): CA 55.875 55.875 57.120 -1.245 RESID 89 (F): CB 38.837 38.837 39.556 -0.719 RESID 89 (F): H 8.979 8.979 8.779 0.200 RESID 90 (I): N 119.039 119.039 118.635 0.404 RESID 90 (I): C 173.692 173.692 175.113 -1.421 RESID 90 (I): CA 58.672 58.672 59.589 -0.917 RESID 90 (I): CB 40.183 40.183 40.516 -0.333 RESID 90 (I): H 9.447 9.447 8.525 0.922 RESID 91 (E): N 122.801 122.801 124.370 -1.569 RESID 91 (E): C 175.565 175.565 175.403 0.162 RESID 91 (E): CA 54.465 54.465 55.127 -0.662 RESID 91 (E): CB 29.662 29.662 31.634 -1.972 RESID 91 (E): H 8.360 8.360 8.468 -0.108 RESID 92 (W): N 126.018 126.018 120.915 5.103 RESID 92 (W): C 175.070 175.070 175.313 -0.243 RESID 92 (W): CA 56.190 56.190 56.752 -0.562 RESID 92 (W): CB 30.582 30.582 30.862 -0.280 RESID 92 (W): H 9.425 9.425 8.567 0.858 RESID 93 (E): N 126.381 126.381 120.628 5.753 RESID 93 (E): C 175.637 175.637 175.677 -0.040 RESID 93 (E): CA 56.769 56.769 57.837 -1.068 RESID 93 (E): CB 25.944 25.944 28.198 -2.254 RESID 93 (E): H 8.914 8.914 9.215 -0.301 RESID 94 (K): N 107.891 107.891 112.521 -4.630 RESID 94 (K): C 175.359 175.359 175.503 -0.144 RESID 94 (K): CA 57.429 57.429 57.050 0.379 RESID 94 (K): CB 28.642 28.642 30.985 -2.343 RESID 94 (K): H 8.634 8.634 8.558 0.076 RESID 95 (K): N 120.490 120.490 118.836 1.654 RESID 95 (K): C 174.369 174.369 174.034 0.335 RESID 95 (K): CA 54.353 54.353 54.831 -0.478 RESID 95 (K): CB 34.463 34.463 35.605 -1.142 RESID 95 (K): H 7.924 7.924 7.707 0.217 RESID 96 (T): N 115.278 115.278 114.130 1.148 RESID 96 (T): C 174.317 174.317 173.355 0.962 RESID 96 (T): CA 61.203 61.203 60.387 0.816 RESID 96 (T): CB 69.348 69.348 69.078 0.270 RESID 96 (T): H 7.967 7.967 7.858 0.109 RESID 97 (Y): N 123.254 123.254 125.976 -2.722 RESID 97 (Y): C 173.320 173.320 174.859 -1.539 RESID 97 (Y): CA 55.884 55.884 56.206 -0.322 RESID 97 (Y): CB 41.136 41.136 40.535 0.601 RESID 97 (Y): H 9.232 9.232 8.795 0.437 RESID 98 (Q): N 122.574 122.574 118.893 3.681 RESID 98 (Q): C 172.781 172.781 174.248 -1.467 RESID 98 (Q): CA 55.171 55.171 55.129 0.042 RESID 98 (Q): CB 28.399 28.399 31.104 -2.705 RESID 98 (Q): H 9.000 9.000 8.882 0.118 RESID 99 (L): N 130.218 130.218 125.207 5.011 RESID 99 (L): C 172.806 172.806 174.479 -1.673 RESID 99 (L): CA 52.050 52.050 53.096 -1.046 RESID 99 (L): CB 44.752 44.752 45.929 -1.177 RESID 99 (L): H 9.246 9.246 8.981 0.265 RESID 100 (D): N 124.931 124.931 125.680 -0.749 RESID 100 (D): C 172.626 172.626 173.960 -1.334 RESID 100 (D): CA 50.430 50.430 53.591 -3.161 RESID 100 (D): CB 37.328 37.328 43.890 -6.562 RESID 100 (D): H 9.253 9.253 8.419 0.834 RESID 101 (L): N 119.402 119.402 123.544 -4.142 RESID 101 (L): C 173.869 173.869 174.706 -0.837 RESID 101 (L): CA 51.655 51.655 53.129 -1.474 RESID 101 (L): CB 44.166 44.166 45.413 -1.247 RESID 101 (L): H 8.726 8.726 7.567 1.159 RESID 102 (F): N 117.952 117.952 117.871 0.081 RESID 102 (F): C 175.853 175.853 175.113 0.740 RESID 102 (F): CA 53.282 53.282 55.870 -2.588 RESID 102 (F): CB 41.824 41.824 40.099 1.725 RESID 102 (F): H 8.236 8.236 8.333 -0.097 RESID 103 (T): N 106.853 106.853 119.997 -13.144 RESID 103 (T): C 175.154 175.154 173.911 1.243 RESID 103 (T): CA 57.685 57.685 62.364 -4.679 RESID 103 (T): CB 71.037 71.037 68.851 2.186 RESID 103 (T): H 7.917 7.917 8.496 -0.579 RESID 104 (A): N 122.348 122.348 128.010 -5.662 RESID 104 (A): C 175.947 175.947 175.108 0.839 RESID 104 (A): CA 49.807 49.807 50.328 -0.521 RESID 104 (A): CB 22.428 22.428 22.449 -0.021 RESID 104 (A): H 8.930 8.930 7.745 1.185 RESID 105 (L): N 119.855 119.855 119.108 0.747 RESID 105 (L): C 179.628 179.628 178.910 0.718 RESID 105 (L): CA 53.123 53.123 53.687 -0.564 RESID 105 (L): CB 41.334 41.334 43.442 -2.108 RESID 105 (L): H 8.316 8.316 9.278 -0.962 RESID 106 (A): N 123.662 123.662 124.181 -0.519 RESID 106 (A): C 181.056 181.056 178.904 2.152 RESID 106 (A): CA 56.349 56.349 55.048 1.301 RESID 106 (A): CB 17.315 17.315 18.513 -1.198 RESID 106 (A): H 8.306 8.306 8.514 -0.208 RESID 107 (E): N 114.825 114.825 115.697 -0.872 RESID 107 (E): C 177.854 177.854 176.789 1.065 RESID 107 (E): CA 58.386 58.386 57.910 0.476 RESID 107 (E): CB 27.844 27.844 29.031 -1.187 RESID 107 (E): H 9.754 9.754 8.741 1.013 RESID 108 (E): N 115.097 115.097 116.941 -1.844 RESID 108 (E): C 178.001 178.001 177.150 0.851 RESID 108 (E): CA 54.926 54.926 55.882 -0.956 RESID 108 (E): CB 30.001 30.001 29.386 0.615 RESID 108 (E): H 7.859 7.859 7.715 0.144 RESID 109 (K): N 118.360 118.360 122.017 -3.657 RESID 109 (K): C 172.691 172.691 176.472 -3.781 RESID 109 (K): CA 62.902 62.902 61.852 1.050 RESID 109 (K): CB 30.541 30.541 30.694 -0.153 RESID 109 (K): H 7.660 7.660 7.311 0.349 RESID 111 (Y): N 114.054 114.054 117.283 -3.229 RESID 111 (Y): C 179.764 179.764 176.761 3.003 RESID 111 (Y): CA 58.998 58.998 60.446 -1.448 RESID 111 (Y): CB 35.956 35.956 37.356 -1.400 RESID 111 (Y): H 6.583 6.583 8.418 -1.835 RESID 112 (A): N 124.749 124.749 120.697 4.052 RESID 112 (A): C 179.430 179.430 179.437 -0.007 RESID 112 (A): CA 54.969 54.969 54.277 0.692 RESID 112 (A): CB 18.812 18.812 19.469 -0.657 RESID 112 (A): H 8.753 8.753 8.031 0.722 RESID 113 (I): N 119.130 119.130 119.537 -0.407 RESID 113 (I): C 178.646 178.646 177.780 0.866 RESID 113 (I): CA 66.401 66.401 63.074 3.327 RESID 113 (I): CB 37.237 37.237 37.064 0.173 RESID 113 (I): H 8.946 8.946 8.095 0.851 RESID 114 (F): N 121.758 121.758 117.243 4.515 RESID 114 (F): C 177.954 177.954 174.851 3.103 RESID 114 (F): CA 59.777 59.777 59.022 0.756 RESID 114 (F): CB 39.064 39.064 38.358 0.706 RESID 114 (F): H 7.940 7.940 8.041 -0.101 RESID 115 (H): N 116.547 116.547 118.036 -1.489 RESID 115 (H): C 176.161 176.161 175.150 1.011 RESID 115 (H): CA 59.119 59.119 57.656 1.463 RESID 115 (H): CB 31.067 31.067 31.712 -0.645 RESID 115 (H): H 7.767 7.767 7.609 0.158 RESID 116 (F): N 109.387 109.387 116.184 -6.797 RESID 116 (F): C 177.282 177.282 176.746 0.536 RESID 116 (F): CA 61.434 61.434 58.308 3.126 RESID 116 (F): CB 37.255 37.255 39.334 -2.079 RESID 116 (F): H 8.989 8.989 8.233 0.756 RESID 117 (T): N 116.864 116.864 116.353 0.511 RESID 117 (T): C 172.889 172.889 175.384 -2.495 RESID 117 (T): CA 66.997 66.997 65.955 1.042 RESID 117 (T): CB 67.948 67.948 68.871 -0.923 RESID 117 (T): H 7.988 7.988 7.881 0.107 RESID 118 (G): N 103.320 103.320 108.492 -5.172 RESID 118 (G): C 176.912 176.912 171.941 4.971 RESID 118 (G): CA 44.182 44.182 45.452 -1.270 RESID 118 (G): H 6.550 6.550 7.424 -0.874 RESID 120 (V): N 120.671 120.671 125.151 -4.480 RESID 120 (V): C 176.283 176.283 176.586 -0.303 RESID 120 (V): CA 66.940 66.940 64.991 1.949 RESID 120 (V): CB 29.852 29.852 31.680 -1.828 RESID 120 (V): H 8.408 8.408 7.867 0.541 RESID 121 (S): N 111.789 111.789 115.478 -3.689 RESID 121 (S): C 175.658 175.658 176.725 -1.067 RESID 121 (S): CA 60.814 60.814 62.009 -1.195 RESID 121 (S): CB 60.253 60.253 62.647 -2.394 RESID 121 (S): H 8.290 8.290 8.131 0.159 RESID 122 (Y): N 123.254 123.254 120.643 2.611 RESID 122 (Y): C 174.611 174.611 177.524 -2.913 RESID 122 (Y): CA 58.546 58.546 61.542 -2.996 RESID 122 (Y): CB 38.139 38.139 38.643 -0.504 RESID 122 (Y): H 6.303 6.303 7.931 -1.629 RESID 123 (L): N 114.825 114.825 120.057 -5.232 RESID 123 (L): C 178.891 178.891 178.922 -0.031 RESID 123 (L): CA 56.779 56.779 57.489 -0.710 RESID 123 (L): CB 40.638 40.638 40.494 0.144 RESID 123 (L): H 6.965 6.965 7.610 -0.645 RESID 124 (I): N 114.915 114.915 118.502 -3.587 RESID 124 (I): C 177.187 177.187 177.728 -0.541 RESID 124 (I): CA 64.431 64.431 65.483 -1.052 RESID 124 (I): CB 36.555 36.555 37.119 -0.564 RESID 124 (I): H 7.531 7.531 7.898 -0.367 RESID 125 (R): N 115.278 115.278 117.579 -2.301 RESID 125 (R): C 178.473 178.473 178.944 -0.471 RESID 125 (R): CA 58.459 58.459 58.806 -0.347 RESID 125 (R): CB 27.079 27.079 29.344 -2.265 RESID 125 (R): H 6.809 6.809 7.546 -0.737 RESID 126 (I): N 124.160 124.160 120.545 3.615 RESID 126 (I): C 178.172 178.172 177.422 0.750 RESID 126 (I): CA 60.927 60.927 62.721 -1.794 RESID 126 (I): CB 34.466 34.466 37.745 -3.279 RESID 126 (I): H 7.408 7.408 7.552 -0.144 RESID 127 (R): N 117.136 117.136 120.974 -3.838 RESID 127 (R): C 179.227 179.227 178.559 0.668 RESID 127 (R): CA 60.216 60.216 59.854 0.362 RESID 127 (R): CB 27.789 27.789 29.804 -2.015 RESID 127 (R): H 8.230 8.230 8.301 -0.071 RESID 128 (A): N 121.305 121.305 120.383 0.922 RESID 128 (A): C 179.933 179.933 178.972 0.961 RESID 128 (A): CA 54.706 54.706 55.146 -0.440 RESID 128 (A): CB 18.338 18.338 18.250 0.088 RESID 128 (A): H 8.666 8.666 8.033 0.633 RESID 129 (A): N 120.943 120.943 122.157 -1.214 RESID 129 (A): C 181.336 181.336 179.896 1.440 RESID 129 (A): CA 54.708 54.708 54.926 -0.218 RESID 129 (A): CB 16.860 16.860 18.280 -1.420 RESID 129 (A): H 7.837 7.837 7.440 0.397 RESID 130 (L): N 117.726 117.726 118.432 -0.706 RESID 130 (L): C 179.432 179.432 179.857 -0.425 RESID 130 (L): CA 57.176 57.176 58.187 -1.011 RESID 130 (L): CB 40.566 40.566 41.670 -1.104 RESID 130 (L): H 8.114 8.114 8.424 -0.310 RESID 131 (K): N 124.115 124.115 121.194 2.921 RESID 131 (K): C 181.452 181.452 179.538 1.914 RESID 131 (K): CA 58.886 58.886 58.843 0.043 RESID 131 (K): CB 32.198 32.198 31.896 0.302 RESID 131 (K): H 8.849 8.849 7.920 0.929 RESID 132 (K): N 119.447 119.447 118.325 1.122 RESID 132 (K): C 177.607 177.607 177.964 -0.357 RESID 132 (K): CA 57.952 57.952 58.371 -0.419 RESID 132 (K): CB 31.425 31.425 31.773 -0.348 RESID 132 (K): H 7.778 7.778 8.240 -0.462 RESID 133 (K): N 116.638 116.638 115.528 1.110 RESID 133 (K): C 174.681 174.681 175.803 -1.122 RESID 133 (K): CA 55.078 55.078 55.667 -0.589 RESID 133 (K): CB 31.640 31.640 33.381 -1.741 RESID 133 (K): H 7.617 7.617 7.877 -0.260 RESID 134 (N): N 110.792 110.792 116.562 -5.770 RESID 134 (N): C 174.034 174.034 173.375 0.659 RESID 134 (N): CA 54.615 54.615 53.917 0.698 RESID 134 (N): CB 36.052 36.052 37.072 -1.020 RESID 134 (N): H 8.123 8.123 8.349 -0.226 RESID 135 (Y): N 115.867 115.867 116.909 -1.042 RESID 135 (Y): C 175.122 175.122 174.026 1.096 RESID 135 (Y): CA 56.752 56.752 57.461 -0.709 RESID 135 (Y): CB 41.916 41.916 43.390 -1.474 RESID 135 (Y): H 8.133 8.133 7.717 0.416 RESID 136 (K): N 119.870 119.870 121.080 -1.210 RESID 136 (K): C 174.324 174.324 174.581 -0.257 RESID 136 (K): CA 55.181 55.181 54.943 0.238 RESID 136 (K): CB 34.073 34.073 36.738 -2.665 RESID 136 (K): H 9.234 9.234 8.721 0.513 RESID 137 (L): N 129.708 129.708 126.406 3.302 RESID 137 (L): C 173.798 173.798 174.891 -1.093 RESID 137 (L): CA 52.834 52.834 54.362 -1.528 RESID 137 (L): CB 44.983 44.983 43.871 1.112 RESID 137 (L): H 8.959 8.959 8.788 0.171 RESID 140 (Y): N 120.580 120.580 113.581 6.999 RESID 140 (Y): C 174.705 174.705 175.372 -0.667 RESID 140 (Y): CA 56.452 56.452 57.779 -1.327 RESID 140 (Y): CB 38.301 38.301 38.687 -0.386 RESID 140 (Y): H 8.962 8.962 7.415 1.547 RESID 141 (G): N 104.986 104.986 104.763 0.223 RESID 141 (G): C 181.854 181.854 172.082 9.772 RESID 141 (G): CA 44.122 44.122 44.665 -0.543 RESID 141 (G): H 7.555 7.555 7.474 0.081 RESID 142 (L): N 118.269 118.269 121.253 -2.984 RESID 142 (L): C 174.067 174.067 176.216 -2.149 RESID 142 (L): CA 52.502 52.502 53.624 -1.122 RESID 142 (L): CB 44.542 44.542 43.093 1.449 RESID 142 (L): H 7.794 7.794 8.322 -0.528 RESID 143 (F): N 122.076 122.076 124.862 -2.786 RESID 143 (F): C 175.199 175.199 175.268 -0.069 RESID 143 (F): CA 56.032 56.032 57.472 -1.440 RESID 143 (F): CB 42.070 42.070 40.060 2.010 RESID 143 (F): H 9.522 9.522 9.111 0.411 RESID 144 (K): N 121.305 121.305 122.894 -1.589 RESID 144 (K): C 176.917 176.917 176.319 0.598 RESID 144 (K): CA 55.356 55.356 54.360 0.996 RESID 144 (K): CB 33.679 33.679 33.888 -0.209 RESID 144 (K): H 9.076 9.076 8.998 0.078 RESID 145 (N): N 126.834 126.834 124.916 1.918 RESID 145 (N): C 175.070 175.070 174.945 0.125 RESID 145 (N): CA 54.764 54.764 54.055 0.709 RESID 145 (N): CB 36.430 36.430 37.699 -1.269 RESID 145 (N): H 9.618 9.618 9.359 0.259 RESID 146 (Q): N 110.112 110.112 111.458 -1.346 RESID 146 (Q): C 175.198 175.198 174.776 0.422 RESID 146 (Q): CA 56.896 56.896 57.335 -0.439 RESID 146 (Q): CB 26.368 26.368 27.790 -1.421 RESID 146 (Q): H 9.140 9.140 8.800 0.340 RESID 147 (T): N 116.003 116.003 115.120 0.883 RESID 147 (T): C 173.224 173.224 173.304 -0.080 RESID 147 (T): CA 61.450 61.450 60.951 0.499 RESID 147 (T): CB 70.285 70.285 70.337 -0.051 RESID 147 (T): H 8.069 8.069 7.580 0.489 RESID 148 (L): N 129.281 129.281 130.133 -0.852 RESID 148 (L): C 176.703 176.703 175.453 1.250 RESID 148 (L): CA 55.466 55.466 55.576 -0.110 RESID 148 (L): CB 41.725 41.725 42.841 -1.116 RESID 148 (L): H 8.831 8.831 8.894 -0.063 RESID 149 (V): N 130.189 130.189 126.903 3.286 RESID 149 (V): C 175.012 175.012 173.889 1.123 RESID 149 (V): CA 59.269 59.269 58.742 0.527 RESID 149 (V): CB 31.456 31.456 35.243 -3.787 RESID 149 (V): H 9.243 9.243 8.565 0.678 RESID 151 (L): N 123.481 123.481 115.228 8.253 RESID 151 (L): C 177.679 177.679 176.910 0.769 RESID 151 (L): CA 53.997 53.997 54.382 -0.385 RESID 151 (L): CB 43.619 43.619 43.124 0.495 RESID 151 (L): H 8.080 8.080 7.943 0.137 RESID 152 (K): N 126.381 126.381 122.947 3.434 RESID 152 (K): C 175.115 175.115 175.286 -0.171 RESID 152 (K): CA 54.596 54.596 56.134 -1.538 RESID 152 (K): CB 29.065 29.065 31.930 -2.865 RESID 152 (K): H 9.112 9.112 8.837 0.275 RESID 153 (I): N 113.737 113.737 116.066 -2.329 RESID 153 (I): C 175.748 175.748 173.868 1.880 RESID 153 (I): CA 58.389 58.389 59.397 -1.008 RESID 153 (I): CB 41.803 41.803 40.776 1.027 RESID 153 (I): H 7.304 7.304 7.617 -0.313 RESID 154 (T): N 110.656 110.656 114.376 -3.720 RESID 154 (T): C 174.864 174.864 173.541 1.323 RESID 154 (T): CA 62.141 62.141 61.247 0.894 RESID 154 (T): CB 70.413 70.413 69.761 0.652 RESID 154 (T): H 9.382 9.382 8.330 1.052 RESID 155 (T): N 110.746 110.746 115.296 -4.550 RESID 155 (T): C 174.718 174.718 174.679 0.039 RESID 155 (T): CA 58.785 58.785 60.903 -2.118 RESID 155 (T): CB 72.277 72.277 71.332 0.945 RESID 155 (T): H 7.746 7.746 7.620 0.126 RESID 156 (E): N 122.302 122.302 124.834 -2.532 RESID 156 (E): C 177.289 177.289 178.150 -0.861 RESID 156 (E): CA 58.824 58.824 61.002 -2.178 RESID 156 (E): CB 28.381 28.381 29.158 -0.777 RESID 156 (E): H 9.490 9.490 9.027 0.463 RESID 157 (K): N 118.905 118.905 119.150 -0.245 RESID 157 (K): C 178.241 178.241 179.353 -1.112 RESID 157 (K): CA 59.765 59.765 59.289 0.476 RESID 157 (K): CB 31.278 31.278 31.655 -0.378 RESID 157 (K): H 8.329 8.329 8.395 -0.066 RESID 158 (E): N 116.230 116.230 119.272 -3.042 RESID 158 (E): C 178.988 178.988 178.642 0.346 RESID 158 (E): CA 58.256 58.256 58.703 -0.447 RESID 158 (E): CB 29.058 29.058 28.957 0.101 RESID 158 (E): H 7.611 7.611 8.077 -0.466 RESID 159 (L): N 118.978 118.978 121.683 -2.705 RESID 159 (L): C 176.347 176.347 178.349 -2.002 RESID 159 (L): CA 53.239 53.239 58.424 -5.185 RESID 159 (L): CB 39.543 39.543 41.696 -2.153 RESID 159 (L): H 7.704 7.704 8.069 -0.365 RESID 160 (I): N 117.227 117.227 116.004 1.223 RESID 160 (I): C 177.219 177.219 177.587 -0.368 RESID 160 (I): CA 65.615 65.615 65.301 0.314 RESID 160 (I): CB 37.557 37.557 37.137 0.420 RESID 160 (I): H 7.886 7.886 8.314 -0.428 RESID 161 (K): N 115.912 115.912 120.497 -4.585 RESID 161 (K): C 180.990 180.990 179.075 1.915 RESID 161 (K): CA 58.631 58.631 59.487 -0.856 RESID 161 (K): CB 30.748 30.748 32.286 -1.538 RESID 161 (K): H 7.536 7.536 7.483 0.053 RESID 162 (E): N 120.852 120.852 120.031 0.821 RESID 162 (E): C 178.793 178.793 178.515 0.278 RESID 162 (E): CA 57.982 57.982 58.891 -0.909 RESID 162 (E): CB 27.792 27.792 29.330 -1.538 RESID 162 (E): H 8.392 8.392 7.889 0.503 RESID 163 (L): N 115.912 115.912 115.831 0.081 RESID 163 (L): C 176.370 176.370 177.252 -0.882 RESID 163 (L): CA 55.094 55.094 55.955 -0.861 RESID 163 (L): CB 41.174 41.174 42.817 -1.643 RESID 163 (L): H 8.031 8.031 8.030 0.001 RESID 164 (G): N 103.160 103.160 103.452 -0.292 RESID 164 (G): C 174.240 174.240 174.024 0.216 RESID 164 (G): CA 44.302 44.302 44.562 -0.260 RESID 164 (G): H 7.625 7.625 7.614 0.011 RESID 165 (F): N 117.952 117.952 119.225 -1.273 RESID 165 (F): C 174.556 174.556 174.411 0.145 RESID 165 (F): CA 55.465 55.465 56.111 -0.646 RESID 165 (F): CB 40.762 40.762 42.303 -1.541 RESID 165 (F): H 7.283 7.283 8.617 -1.334 RESID 166 (T): N 118.178 118.178 113.005 5.173 RESID 166 (T): C 175.306 175.306 173.712 1.594 RESID 166 (T): CA 63.466 63.466 60.834 2.632 RESID 166 (T): CB 68.721 68.721 70.072 -1.351 RESID 166 (T): H 9.678 9.678 8.383 1.295 RESID 167 (Y): N 128.239 128.239 124.690 3.549 RESID 167 (Y): C 173.297 173.297 175.556 -2.259 RESID 167 (Y): CA 60.412 60.412 59.539 0.873 RESID 167 (Y): CB 36.722 36.722 39.069 -2.347 RESID 167 (Y): H 9.264 9.264 8.612 0.652 RESID 168 (R): N 126.789 126.789 126.561 0.228 RESID 168 (R): C 175.297 175.297 174.412 0.885 RESID 168 (R): CA 52.765 52.765 53.978 -1.213 RESID 168 (R): CB 31.326 31.326 33.218 -1.893 RESID 168 (R): H 7.030 7.030 7.805 -0.775 RESID 169 (I): N 119.221 119.221 115.674 3.547 RESID 169 (I): C 174.522 174.522 174.642 -0.120 RESID 169 (I): CA 60.279 60.279 57.686 2.593 RESID 169 (I): CB 34.647 34.647 39.865 -5.218 RESID 169 (I): H 8.349 8.349 8.314 0.035 RESID 171 (K): N 111.335 111.335 115.258 -3.923 RESID 171 (K): C 176.638 176.638 177.168 -0.530 RESID 171 (K): CA 57.538 57.538 59.053 -1.516 RESID 171 (K): CB 31.967 31.967 31.956 0.011 RESID 171 (K): H 8.198 8.198 8.478 -0.280 RESID 172 (K): N 116.411 116.411 116.468 -0.057 RESID 172 (K): C 175.331 175.331 175.619 -0.288 RESID 172 (K): CA 54.001 54.001 54.524 -0.523 RESID 172 (K): CB 31.818 31.818 32.656 -0.838 RESID 172 (K): H 7.843 7.843 7.708 0.135 RESID 173 (R): N 120.490 120.490 117.134 3.356 RESID 173 (R): C 172.830 172.830 174.087 -1.257 RESID 173 (R): CA 57.175 57.175 56.610 0.565 RESID 173 (R): CB 28.829 28.829 28.817 0.012 RESID 173 (R): H 6.917 6.917 7.668 -0.751 N HA C CA CB H RESID 3 (T): -0.704 ----- -0.288 -0.166 0.332 0.689 RESID 4 (L): -1.819 ----- 0.815 0.419 -2.942 -0.473 RESID 5 (I): 2.564 ----- 1.137 1.398 -0.829 0.096 RESID 6 (Q): -0.640 ----- 0.687 -0.553 -0.503 -0.187 RESID 7 (G): -1.757 ----- -1.276 0.328 ----- 0.973 RESID 8 (K): -1.627 ----- 0.726 1.320 -0.785 1.108 RESID 9 (K): 0.732 ----- ----- 0.009 -1.129 0.488 RESID 10 (I): 2.878 ----- 0.018 0.031 -1.242 0.348 RESID 11 (V): -1.301 ----- -1.457 0.903 -0.306 -0.388 RESID 12 (N): -0.549 ----- 0.793 0.037 -0.782 0.451 RESID 13 (H): 1.513 ----- 0.075 1.180 -0.572 -0.132 RESID 14 (L): -4.875 ----- 1.574 -0.195 -1.300 0.008 RESID 15 (R): -3.492 ----- -0.724 1.805 -0.886 0.133 RESID 16 (S): -6.008 ----- 0.637 -3.531 -0.016 -1.019 RESID 17 (R): -1.044 ----- -0.858 1.104 1.633 0.240 RESID 18 (L): 1.057 ----- 0.968 -0.977 0.335 1.283 RESID 19 (A): 0.892 ----- -1.419 -0.640 0.335 0.770 RESID 20 (F): -3.233 ----- -0.143 -0.836 0.003 -0.017 RESID 21 (E): 1.844 ----- -0.396 0.131 -3.237 -1.088 RESID 22 (Y): 3.288 ----- 0.541 -2.776 -0.402 0.461 RESID 23 (N): 1.810 ----- 0.213 -1.003 -1.301 0.031 RESID 24 (G): 1.162 ----- -0.418 -0.083 ----- 0.534 RESID 25 (Q): -2.519 ----- -1.529 -1.187 1.614 -0.327 RESID 26 (L): -1.828 ----- -0.629 -0.810 -1.642 -0.077 RESID 27 (I): 4.264 ----- 0.854 0.642 -2.170 -0.029 RESID 28 (K): -2.077 ----- 1.363 1.211 -1.505 0.008 RESID 29 (I): 8.502 ----- 1.296 0.833 -2.889 0.262 RESID 30 (L): 6.452 ----- 0.653 1.293 -4.139 0.693 RESID 31 (S): -2.275 ----- 0.978 -0.590 -0.979 0.192 RESID 32 (K): -6.772 ----- -2.150 -1.420 -1.947 0.027 RESID 33 (N): 0.493 ----- -1.663 -1.599 -0.130 0.038 RESID 34 (I): -0.131 ----- 0.915 0.147 -3.083 0.492 RESID 35 (V): 2.499 ----- 1.094 0.122 -1.725 0.827 RESID 36 (A): -0.153 ----- 0.316 1.492 -0.756 0.433 RESID 37 (V): -6.733 ----- -1.668 -0.754 -0.702 0.501 RESID 38 (G): 2.298 ----- -1.808 -1.041 ----- 0.817 RESID 39 (S): -3.190 ----- -1.654 -2.212 -1.566 1.522 RESID 40 (L): -5.242 ----- 2.229 1.299 0.956 -0.467 RESID 41 (R): 3.474 ----- -0.815 1.544 -2.089 -0.632 RESID 42 (R): -6.882 ----- -3.637 0.021 -2.070 -0.832 RESID 43 (E): -3.208 ----- 1.224 -0.924 -1.806 -0.221 RESID 44 (E): -0.391 ----- -1.317 -0.058 -1.956 -0.133 RESID 45 (K): -3.787 ----- 1.247 1.710 -1.708 -0.341 RESID 46 (M): -4.594 ----- -0.490 -2.051 -1.492 0.173 RESID 47 (L): -1.020 ----- 2.847 -0.752 -1.115 0.315 RESID 48 (N): 0.653 ----- 0.291 1.536 -1.658 0.410 RESID 49 (D): -1.392 ----- -0.307 -1.647 -4.623 -0.360 RESID 50 (V): 0.381 ----- -1.909 0.426 -1.591 0.491 RESID 51 (D): -0.432 ----- -1.428 -0.358 0.595 0.321 RESID 52 (L): -2.792 ----- -1.460 -1.517 -2.131 0.399 RESID 53 (L): -3.420 ----- -1.704 -1.339 0.236 0.344 RESID 54 (I): 2.170 ----- -1.142 -1.768 -0.660 1.026 RESID 55 (I): 8.073 ----- 1.200 -3.030 -8.092 1.607 RESID 56 (V): 7.436 ----- 2.593 0.065 -0.511 0.697 RESID 58 (E): -5.276 ----- -2.074 -1.547 0.895 -1.741 RESID 59 (K): 3.112 ----- 0.649 0.489 -1.287 0.519 RESID 60 (K): -2.906 ----- -1.866 -0.574 -0.936 1.116 RESID 61 (L): -3.547 ----- 0.128 -2.598 -0.317 -0.584 RESID 62 (L): 1.477 ----- 0.082 0.296 -1.235 0.267 RESID 63 (K): -3.129 ----- -2.392 -0.134 -1.687 -0.232 RESID 64 (H): -4.739 ----- -0.341 -1.914 0.901 -0.161 RESID 65 (V): 0.733 ----- -2.168 3.050 -1.634 -0.235 RESID 66 (L): -5.647 ----- ----- 0.536 -3.271 0.952 RESID 68 (N): -6.057 ----- 1.409 -1.666 -0.932 -1.140 RESID 69 (I): -2.293 ----- ----- -0.051 -2.817 -1.369 RESID 70 (R): -0.436 ----- 0.808 -1.627 -0.843 0.017 RESID 71 (I): -2.551 ----- -0.739 -0.410 -1.508 -0.714 RESID 72 (K): -1.819 ----- 0.796 0.629 -0.826 0.537 RESID 73 (G): 0.194 ----- -0.585 0.803 ----- 0.255 RESID 74 (L): -1.475 ----- -0.472 -0.542 0.197 -0.046 RESID 75 (S): 3.039 ----- 0.322 -0.014 -0.149 0.408 RESID 76 (F): -2.703 ----- -0.380 -1.086 0.043 0.245 RESID 77 (S): -3.524 ----- -0.463 -1.141 0.123 0.160 RESID 78 (V): -4.037 ----- 0.060 -0.894 0.128 0.080 RESID 79 (K): 1.077 ----- 1.886 3.369 -4.576 0.501 RESID 80 (V): -12.622 ----- ----- -1.797 0.882 -1.146 RESID 81 (C): -4.920 ----- -2.247 1.483 -2.249 1.454 RESID 82 (G): 2.951 ----- -2.630 -2.210 ----- -0.164 RESID 83 (E): -6.170 ----- 1.727 0.410 -0.017 -0.065 RESID 84 (R): -0.310 ----- 0.880 -1.037 0.321 1.653 RESID 85 (K): 4.022 ----- -2.160 -1.039 -0.013 0.577 RESID 86 (C): 7.243 ----- -0.434 -1.706 0.675 0.535 RESID 87 (V): -0.624 ----- 0.941 1.548 -2.530 -0.274 RESID 88 (L): -1.943 ----- 0.241 -1.551 -1.349 0.590 RESID 89 (F): -4.481 ----- 1.139 -1.245 -0.719 0.200 RESID 90 (I): 0.404 ----- -1.421 -0.917 -0.333 0.922 RESID 91 (E): -1.569 ----- 0.162 -0.662 -1.972 -0.108 RESID 92 (W): 5.103 ----- -0.243 -0.562 -0.280 0.858 RESID 93 (E): 5.753 ----- -0.040 -1.068 -2.254 -0.301 RESID 94 (K): -4.630 ----- -0.144 0.379 -2.343 0.076 RESID 95 (K): 1.654 ----- 0.335 -0.478 -1.142 0.217 RESID 96 (T): 1.148 ----- 0.962 0.816 0.270 0.109 RESID 97 (Y): -2.722 ----- -1.539 -0.322 0.601 0.437 RESID 98 (Q): 3.681 ----- -1.467 0.042 -2.705 0.118 RESID 99 (L): 5.011 ----- -1.673 -1.046 -1.177 0.265 RESID 100 (D): -0.749 ----- -1.334 -3.161 -6.562 0.834 RESID 101 (L): -4.142 ----- -0.837 -1.474 -1.247 1.159 RESID 102 (F): 0.081 ----- 0.740 -2.588 1.725 -0.097 RESID 103 (T): -13.144 ----- 1.243 -4.679 2.186 -0.579 RESID 104 (A): -5.662 ----- 0.839 -0.521 -0.021 1.185 RESID 105 (L): 0.747 ----- 0.718 -0.564 -2.108 -0.962 RESID 106 (A): -0.519 ----- 2.152 1.301 -1.198 -0.208 RESID 107 (E): -0.872 ----- 1.065 0.476 -1.187 1.013 RESID 108 (E): -1.844 ----- 0.851 -0.956 0.615 0.144 RESID 109 (K): -3.657 ----- -3.781 1.050 -0.153 0.349 RESID 111 (Y): -3.229 ----- 3.003 -1.448 -1.400 -1.835 RESID 112 (A): 4.052 ----- -0.007 0.692 -0.657 0.722 RESID 113 (I): -0.407 ----- 0.866 3.327 0.173 0.851 RESID 114 (F): 4.515 ----- 3.103 0.756 0.706 -0.101 RESID 115 (H): -1.489 ----- 1.011 1.463 -0.645 0.158 RESID 116 (F): -6.797 ----- 0.536 3.126 -2.079 0.756 RESID 117 (T): 0.511 ----- -2.495 1.042 -0.923 0.107 RESID 118 (G): -5.172 ----- 4.971 -1.270 ----- -0.874 RESID 120 (V): -4.480 ----- -0.303 1.949 -1.828 0.541 RESID 121 (S): -3.689 ----- -1.067 -1.195 -2.394 0.159 RESID 122 (Y): 2.611 ----- -2.913 -2.996 -0.504 -1.629 RESID 123 (L): -5.232 ----- -0.031 -0.710 0.144 -0.645 RESID 124 (I): -3.587 ----- -0.541 -1.052 -0.564 -0.367 RESID 125 (R): -2.301 ----- -0.471 -0.347 -2.265 -0.737 RESID 126 (I): 3.615 ----- 0.750 -1.794 -3.279 -0.144 RESID 127 (R): -3.838 ----- 0.668 0.362 -2.015 -0.071 RESID 128 (A): 0.922 ----- 0.961 -0.440 0.088 0.633 RESID 129 (A): -1.214 ----- 1.440 -0.218 -1.420 0.397 RESID 130 (L): -0.706 ----- -0.425 -1.011 -1.104 -0.310 RESID 131 (K): 2.921 ----- 1.914 0.043 0.302 0.929 RESID 132 (K): 1.122 ----- -0.357 -0.419 -0.348 -0.462 RESID 133 (K): 1.110 ----- -1.122 -0.589 -1.741 -0.260 RESID 134 (N): -5.770 ----- 0.659 0.698 -1.020 -0.226 RESID 135 (Y): -1.042 ----- 1.096 -0.709 -1.474 0.416 RESID 136 (K): -1.210 ----- -0.257 0.238 -2.665 0.513 RESID 137 (L): 3.302 ----- -1.093 -1.528 1.112 0.171 RESID 140 (Y): 6.999 ----- -0.667 -1.327 -0.386 1.547 RESID 141 (G): 0.223 ----- 9.772 -0.543 ----- 0.081 RESID 142 (L): -2.984 ----- -2.149 -1.122 1.449 -0.528 RESID 143 (F): -2.786 ----- -0.069 -1.440 2.010 0.411 RESID 144 (K): -1.589 ----- 0.598 0.996 -0.209 0.078 RESID 145 (N): 1.918 ----- 0.125 0.709 -1.269 0.259 RESID 146 (Q): -1.346 ----- 0.422 -0.439 -1.421 0.340 RESID 147 (T): 0.883 ----- -0.080 0.499 -0.051 0.489 RESID 148 (L): -0.852 ----- 1.250 -0.110 -1.116 -0.063 RESID 149 (V): 3.286 ----- 1.123 0.527 -3.787 0.678 RESID 151 (L): 8.253 ----- 0.769 -0.385 0.495 0.137 RESID 152 (K): 3.434 ----- -0.171 -1.538 -2.865 0.275 RESID 153 (I): -2.329 ----- 1.880 -1.008 1.027 -0.313 RESID 154 (T): -3.720 ----- 1.323 0.894 0.652 1.052 RESID 155 (T): -4.550 ----- 0.039 -2.118 0.945 0.126 RESID 156 (E): -2.532 ----- -0.861 -2.178 -0.777 0.463 RESID 157 (K): -0.245 ----- -1.112 0.476 -0.378 -0.066 RESID 158 (E): -3.042 ----- 0.346 -0.447 0.101 -0.466 RESID 159 (L): -2.705 ----- -2.002 -5.185 -2.153 -0.365 RESID 160 (I): 1.223 ----- -0.368 0.314 0.420 -0.428 RESID 161 (K): -4.585 ----- 1.915 -0.856 -1.538 0.053 RESID 162 (E): 0.821 ----- 0.278 -0.909 -1.538 0.503 RESID 163 (L): 0.081 ----- -0.882 -0.861 -1.643 0.001 RESID 164 (G): -0.292 ----- 0.216 -0.260 ----- 0.011 RESID 165 (F): -1.273 ----- 0.145 -0.646 -1.541 -1.334 RESID 166 (T): 5.173 ----- 1.594 2.632 -1.351 1.295 RESID 167 (Y): 3.549 ----- -2.259 0.873 -2.347 0.652 RESID 168 (R): 0.228 ----- 0.885 -1.213 -1.893 -0.775 RESID 169 (I): 3.547 ----- -0.120 2.593 -5.218 0.035 RESID 171 (K): -3.923 ----- -0.530 -1.516 0.011 -0.280 RESID 172 (K): -0.057 ----- -0.288 -0.523 -0.838 0.135 RESID 173 (R): 3.356 ----- -1.257 0.565 0.012 -0.751 DATA CS_STAT_INFO N RMS: 3.716 ppm Count: 164 Average Difference: 0.673 +/- 3.666 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: 1.554 ppm Count: 160 Average Difference: -0.022 +/- 1.559 ppm DATA CS_STAT_INFO CA RMS: 1.417 ppm Count: 164 Average Difference: 0.335 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.830 ppm Count: 156 Average Difference: 1.044 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 164 Average Difference: -0.136 +/- 0.640 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 121.865 -1.928 RESID 2 (L): C 175.307 175.307 175.882 -0.575 RESID 2 (L): CA 54.292 54.292 54.103 0.189 RESID 2 (L): CB 42.684 42.684 43.617 -0.933 RESID 2 (L): H 9.251 9.251 7.843 1.408 RESID 3 (T): N 111.335 111.335 112.511 -1.176 RESID 3 (T): C 175.854 175.854 175.544 0.310 RESID 3 (T): CA 60.540 60.540 60.295 0.245 RESID 3 (T): CB 70.782 70.782 70.376 0.406 RESID 3 (T): H 8.677 8.677 8.131 0.546 RESID 4 (L): N 120.988 120.988 122.483 -1.495 RESID 4 (L): C 178.391 178.391 178.468 -0.077 RESID 4 (L): CA 58.064 58.064 57.258 0.806 RESID 4 (L): CB 39.261 39.261 41.663 -2.402 RESID 4 (L): H 7.746 7.746 8.363 -0.617 RESID 5 (I): N 114.236 114.236 114.064 0.172 RESID 5 (I): C 178.339 178.339 177.605 0.734 RESID 5 (I): CA 63.582 63.582 64.293 -0.711 RESID 5 (I): CB 36.799 36.799 37.255 -0.456 RESID 5 (I): H 7.821 7.821 7.721 0.100 RESID 6 (Q): N 120.399 120.399 121.028 -0.629 RESID 6 (Q): C 178.783 178.783 178.435 0.348 RESID 6 (Q): CA 58.220 58.220 58.910 -0.690 RESID 6 (Q): CB 28.115 28.115 28.140 -0.025 RESID 6 (Q): H 7.810 7.810 7.771 0.039 RESID 7 (G): N 106.277 106.277 105.546 0.731 RESID 7 (G): C 174.554 174.554 176.160 -1.606 RESID 7 (G): CA 46.934 46.934 47.051 -0.117 RESID 7 (G): H 8.733 8.733 8.107 0.626 RESID 8 (K): N 119.991 119.991 120.980 -0.989 RESID 8 (K): C 179.433 179.433 177.974 1.459 RESID 8 (K): CA 59.892 59.892 57.909 1.983 RESID 8 (K): CB 31.332 31.332 32.329 -0.997 RESID 8 (K): H 8.688 8.688 7.137 1.551 RESID 9 (K): N 119.175 119.175 120.777 -1.602 RESID 9 (K): CA 59.382 59.382 59.951 -0.569 RESID 9 (K): CB 31.435 31.435 32.474 -1.039 RESID 9 (K): H 8.015 8.015 7.895 0.120 RESID 10 (I): N 120.308 120.308 116.093 4.215 RESID 10 (I): C 177.766 177.766 177.422 0.344 RESID 10 (I): CA 64.676 64.676 64.988 -0.312 RESID 10 (I): CB 36.313 36.313 37.503 -1.190 RESID 10 (I): H 7.967 7.967 8.272 -0.305 RESID 11 (V): N 119.130 119.130 119.951 -0.821 RESID 11 (V): C 176.606 176.606 177.950 -1.344 RESID 11 (V): CA 67.640 67.640 67.039 0.601 RESID 11 (V): CB 30.209 30.209 31.081 -0.872 RESID 11 (V): H 8.128 8.128 7.617 0.511 RESID 12 (N): N 115.822 115.822 117.249 -1.427 RESID 12 (N): C 177.375 177.375 176.536 0.839 RESID 12 (N): CA 55.970 55.970 56.108 -0.138 RESID 12 (N): CB 37.563 37.563 38.611 -1.048 RESID 12 (N): H 8.203 8.203 7.859 0.344 RESID 13 (H): N 117.659 117.659 115.911 1.748 RESID 13 (H): C 177.287 177.287 176.360 0.927 RESID 13 (H): CA 58.687 58.687 57.115 1.572 RESID 13 (H): CB 30.021 30.021 30.463 -0.442 RESID 13 (H): H 7.861 7.861 7.901 -0.040 RESID 14 (L): N 115.595 115.595 119.142 -3.547 RESID 14 (L): C 179.092 179.092 177.638 1.454 RESID 14 (L): CA 56.641 56.641 56.395 0.246 RESID 14 (L): CB 41.020 41.020 42.831 -1.811 RESID 14 (L): H 8.376 8.376 8.340 0.036 RESID 15 (R): N 115.006 115.006 118.016 -3.010 RESID 15 (R): C 176.265 176.265 176.984 -0.719 RESID 15 (R): CA 59.884 59.884 57.433 2.451 RESID 15 (R): CB 29.072 29.072 29.544 -0.471 RESID 15 (R): H 8.074 8.074 7.962 0.112 RESID 16 (S): N 107.778 107.778 111.426 -3.648 RESID 16 (S): C 176.009 176.009 175.024 0.985 RESID 16 (S): CA 57.244 57.244 58.283 -1.040 RESID 16 (S): CB 63.525 63.525 63.238 0.287 RESID 16 (S): H 7.136 7.136 8.118 -0.982 RESID 17 (R): N 121.532 121.532 120.001 1.531 RESID 17 (R): C 174.482 174.482 175.813 -1.331 RESID 17 (R): CA 56.322 56.322 55.575 0.747 RESID 17 (R): CB 31.830 31.830 31.183 0.647 RESID 17 (R): H 7.913 7.913 7.498 0.415 RESID 18 (L): N 121.305 121.305 120.013 1.292 RESID 18 (L): C 176.283 176.283 175.878 0.405 RESID 18 (L): CA 54.698 54.698 55.123 -0.425 RESID 18 (L): CB 43.055 43.055 43.304 -0.249 RESID 18 (L): H 8.812 8.812 7.374 1.438 RESID 19 (A): N 125.293 125.293 120.740 4.553 RESID 19 (A): C 173.780 173.780 175.031 -1.251 RESID 19 (A): CA 50.802 50.802 51.879 -1.077 RESID 19 (A): CB 22.853 22.853 21.791 1.062 RESID 19 (A): H 8.790 8.790 7.899 0.891 RESID 20 (F): N 113.117 113.117 115.421 -2.304 RESID 20 (F): C 172.708 172.708 173.016 -0.308 RESID 20 (F): CA 55.598 55.598 56.299 -0.701 RESID 20 (F): CB 41.725 41.725 42.399 -0.674 RESID 20 (F): H 8.925 8.925 8.729 0.196 RESID 21 (E): N 121.532 121.532 123.628 -2.096 RESID 21 (E): C 174.830 174.830 175.329 -0.499 RESID 21 (E): CA 54.963 54.963 54.535 0.429 RESID 21 (E): CB 30.343 30.343 32.123 -1.780 RESID 21 (E): H 7.972 7.972 8.926 -0.954 RESID 22 (Y): N 125.339 125.339 129.140 -3.801 RESID 22 (Y): C 174.864 174.864 175.453 -0.589 RESID 22 (Y): CA 55.288 55.288 56.732 -1.444 RESID 22 (Y): CB 39.859 39.859 39.830 0.029 RESID 22 (Y): H 9.016 9.016 8.284 0.732 RESID 23 (N): N 127.024 127.024 127.303 -0.279 RESID 23 (N): C 175.410 175.410 174.710 0.700 RESID 23 (N): CA 53.054 53.054 54.108 -1.054 RESID 23 (N): CB 36.261 36.261 37.479 -1.218 RESID 23 (N): H 9.181 9.181 9.521 -0.340 RESID 24 (G): N 102.755 102.755 103.603 -0.848 RESID 24 (G): C 173.626 173.626 174.266 -0.640 RESID 24 (G): CA 44.935 44.935 44.971 -0.036 RESID 24 (G): H 8.666 8.666 8.271 0.395 RESID 25 (Q): N 118.722 118.722 119.806 -1.084 RESID 25 (Q): C 173.657 173.657 174.926 -1.269 RESID 25 (Q): CA 53.233 53.233 55.414 -2.181 RESID 25 (Q): CB 30.805 30.805 30.346 0.459 RESID 25 (Q): H 7.708 7.708 8.039 -0.331 RESID 26 (L): N 123.526 123.526 120.820 2.706 RESID 26 (L): C 175.842 175.842 176.348 -0.506 RESID 26 (L): CA 53.986 53.986 53.848 0.138 RESID 26 (L): CB 40.807 40.807 43.240 -2.433 RESID 26 (L): H 8.543 8.543 8.346 0.197 RESID 27 (I): N 129.462 129.462 124.573 4.889 RESID 27 (I): C 175.085 175.085 174.152 0.933 RESID 27 (I): CA 58.973 58.973 59.727 -0.754 RESID 27 (I): CB 35.552 35.552 39.910 -4.358 RESID 27 (I): H 8.989 8.989 8.859 0.130 RESID 28 (K): N 125.157 125.157 127.434 -2.277 RESID 28 (K): C 176.725 176.725 175.215 1.510 RESID 28 (K): CA 56.810 56.810 55.441 1.369 RESID 28 (K): CB 31.817 31.817 33.279 -1.462 RESID 28 (K): H 8.311 8.311 8.281 0.030 RESID 29 (I): N 125.565 125.565 118.783 6.782 RESID 29 (I): C 175.685 175.685 174.203 1.482 RESID 29 (I): CA 60.405 60.405 60.178 0.227 RESID 29 (I): CB 37.031 37.031 39.741 -2.710 RESID 29 (I): H 8.209 8.209 7.695 0.514 RESID 30 (L): N 127.831 127.831 121.770 6.061 RESID 30 (L): C 178.794 178.794 177.221 1.573 RESID 30 (L): CA 54.443 54.443 53.572 0.871 RESID 30 (L): CB 40.836 40.836 44.718 -3.882 RESID 30 (L): H 9.027 9.027 8.460 0.567 RESID 31 (S): N 116.864 116.864 115.451 1.413 RESID 31 (S): C 177.464 177.464 175.471 1.993 RESID 31 (S): CA 61.180 61.180 60.759 0.421 RESID 31 (S): CB 62.105 62.105 63.212 -1.107 RESID 31 (S): H 8.887 8.887 8.448 0.439 RESID 32 (K): N 114.825 114.825 118.827 -4.002 RESID 32 (K): C 176.243 176.243 175.787 0.456 RESID 32 (K): CA 57.292 57.292 57.104 0.188 RESID 32 (K): CB 30.266 30.266 30.923 -0.657 RESID 32 (K): H 8.290 8.290 8.360 -0.070 RESID 33 (N): N 117.564 117.564 113.871 3.693 RESID 33 (N): C 172.253 172.253 173.473 -1.220 RESID 33 (N): CA 52.091 52.091 53.325 -1.234 RESID 33 (N): CB 38.339 38.339 42.020 -3.682 RESID 33 (N): H 8.051 8.051 8.158 -0.107 RESID 34 (I): N 118.949 118.949 121.012 -2.063 RESID 34 (I): C 175.343 175.343 175.289 0.054 RESID 34 (I): CA 60.553 60.553 59.205 1.348 RESID 34 (I): CB 38.867 38.867 39.106 -0.239 RESID 34 (I): H 7.670 7.670 8.030 -0.360 RESID 35 (V): N 128.355 128.355 125.295 3.060 RESID 35 (V): C 175.543 175.543 174.671 0.872 RESID 35 (V): CA 60.014 60.014 59.745 0.269 RESID 35 (V): CB 34.231 34.231 35.507 -1.276 RESID 35 (V): H 9.698 9.698 9.226 0.472 RESID 36 (A): N 129.553 129.553 131.550 -1.997 RESID 36 (A): C 177.015 177.015 176.704 0.311 RESID 36 (A): CA 52.396 52.396 51.416 0.980 RESID 36 (A): CB 17.622 17.622 18.030 -0.408 RESID 36 (A): H 8.917 8.917 8.581 0.336 RESID 37 (V): N 115.006 115.006 118.468 -3.462 RESID 37 (V): C 174.649 174.649 176.333 -1.684 RESID 37 (V): CA 59.321 59.321 59.269 0.052 RESID 37 (V): CB 32.386 32.386 33.907 -1.521 RESID 37 (V): H 8.214 8.214 7.518 0.696 RESID 38 (G): N 109.387 109.387 107.971 1.416 RESID 38 (G): C 174.152 174.152 175.641 -1.489 RESID 38 (G): CA 45.497 45.497 46.120 -0.623 RESID 38 (G): H 8.677 8.677 7.881 0.796 RESID 39 (S): N 116.776 116.776 119.433 -2.657 RESID 39 (S): C 175.129 175.129 176.556 -1.427 RESID 39 (S): CA 60.036 60.036 61.430 -1.394 RESID 39 (S): CB 61.522 61.522 63.109 -1.587 RESID 39 (S): H 9.705 9.705 8.431 1.274 RESID 40 (L): N 113.696 113.696 120.793 -7.097 RESID 40 (L): C 180.558 180.558 178.408 2.150 RESID 40 (L): CA 58.373 58.373 57.094 1.279 RESID 40 (L): CB 41.877 41.877 41.079 0.798 RESID 40 (L): H 7.311 7.311 7.578 -0.267 RESID 41 (R): N 121.162 121.162 115.542 5.620 RESID 41 (R): C 176.964 176.964 177.568 -0.604 RESID 41 (R): CA 58.451 58.451 57.278 1.173 RESID 41 (R): CB 28.205 28.205 31.037 -2.832 RESID 41 (R): H 6.999 6.999 7.762 -0.763 RESID 42 (R): N 111.109 111.109 118.086 -6.977 RESID 42 (R): C 172.564 172.564 176.475 -3.911 RESID 42 (R): CA 56.380 56.380 57.838 -1.458 RESID 42 (R): CB 28.349 28.349 30.906 -2.557 RESID 42 (R): H 7.041 7.041 7.648 -0.607 RESID 43 (E): N 111.924 111.924 114.103 -2.179 RESID 43 (E): C 176.202 176.202 175.021 1.181 RESID 43 (E): CA 56.454 56.454 57.341 -0.887 RESID 43 (E): CB 25.301 25.301 27.083 -1.782 RESID 43 (E): H 7.757 7.757 8.097 -0.340 RESID 44 (E): N 117.861 117.861 119.027 -1.166 RESID 44 (E): C 175.197 175.197 176.483 -1.286 RESID 44 (E): CA 56.128 56.128 57.267 -1.139 RESID 44 (E): CB 28.559 28.559 30.477 -1.917 RESID 44 (E): H 7.461 7.461 7.593 -0.132 RESID 45 (K): N 115.051 115.051 118.259 -3.208 RESID 45 (K): C 177.733 177.733 176.100 1.633 RESID 45 (K): CA 59.055 59.055 57.558 1.497 RESID 45 (K): CB 32.027 32.027 33.265 -1.238 RESID 45 (K): H 8.123 8.123 8.552 -0.429 RESID 46 (M): N 114.009 114.009 118.396 -4.387 RESID 46 (M): C 174.067 174.067 174.331 -0.264 RESID 46 (M): CA 52.477 52.477 54.837 -2.360 RESID 46 (M): CB 33.974 33.974 34.965 -0.991 RESID 46 (M): H 7.767 7.767 7.501 0.266 RESID 47 (L): N 120.263 120.263 122.307 -2.044 RESID 47 (L): C 177.669 177.669 175.207 2.462 RESID 47 (L): CA 52.201 52.201 52.715 -0.514 RESID 47 (L): CB 42.908 42.908 43.294 -0.385 RESID 47 (L): H 9.481 9.481 8.143 1.338 RESID 48 (N): N 118.632 118.632 116.605 2.027 RESID 48 (N): C 174.715 174.715 173.737 0.978 RESID 48 (N): CA 55.501 55.501 53.152 2.349 RESID 48 (N): CB 38.828 38.828 40.231 -1.403 RESID 48 (N): H 9.388 9.388 8.765 0.623 RESID 49 (D): N 115.867 115.867 113.618 2.249 RESID 49 (D): C 174.111 174.111 173.785 0.326 RESID 49 (D): CA 51.201 51.201 53.396 -2.195 RESID 49 (D): CB 40.077 40.077 43.326 -3.249 RESID 49 (D): H 7.670 7.670 7.568 0.102 RESID 50 (V): N 119.185 119.185 118.818 0.367 RESID 50 (V): C 172.333 172.333 174.296 -1.963 RESID 50 (V): CA 61.915 61.915 60.732 1.183 RESID 50 (V): CB 32.965 32.965 34.756 -1.791 RESID 50 (V): H 8.339 8.339 7.908 0.431 RESID 51 (D): N 124.704 124.704 126.413 -1.709 RESID 51 (D): C 173.725 173.725 174.986 -1.261 RESID 51 (D): CA 53.028 53.028 53.258 -0.230 RESID 51 (D): CB 43.829 43.829 43.784 0.045 RESID 51 (D): H 8.984 8.984 8.443 0.541 RESID 52 (L): N 120.943 120.943 122.121 -1.178 RESID 52 (L): C 173.045 173.045 174.230 -1.185 RESID 52 (L): CA 52.871 52.871 53.678 -0.807 RESID 52 (L): CB 44.253 44.253 46.126 -1.873 RESID 52 (L): H 9.081 9.081 8.173 0.908 RESID 53 (L): N 123.027 123.027 124.685 -1.658 RESID 53 (L): C 173.750 173.750 175.095 -1.345 RESID 53 (L): CA 52.333 52.333 53.560 -1.227 RESID 53 (L): CB 45.008 45.008 45.456 -0.448 RESID 53 (L): H 9.146 9.146 9.093 0.053 RESID 54 (I): N 126.562 126.562 125.584 0.978 RESID 54 (I): C 175.132 175.132 175.370 -0.238 RESID 54 (I): CA 58.598 58.598 59.840 -1.242 RESID 54 (I): CB 38.561 38.561 40.146 -1.585 RESID 54 (I): H 9.440 9.440 9.190 0.250 RESID 55 (I): N 126.879 126.879 127.790 -0.911 RESID 55 (I): C 175.655 175.655 175.235 0.420 RESID 55 (I): CA 57.561 57.561 59.798 -2.237 RESID 55 (I): CB 34.306 34.306 40.464 -6.158 RESID 55 (I): H 9.381 9.381 7.983 1.398 RESID 56 (V): N 128.936 128.936 123.586 5.350 RESID 56 (V): C 176.389 176.389 174.405 1.984 RESID 56 (V): CA 58.630 58.630 58.905 -0.275 RESID 56 (V): CB 32.784 32.784 33.207 -0.423 RESID 56 (V): H 9.227 9.227 8.646 0.581 RESID 58 (E): N 112.423 112.423 117.447 -5.024 RESID 58 (E): C 175.946 175.946 176.476 -0.530 RESID 58 (E): CA 54.300 54.300 55.455 -1.155 RESID 58 (E): CB 32.097 32.097 31.379 0.718 RESID 58 (E): H 6.685 6.685 8.247 -1.562 RESID 59 (K): N 125.293 125.293 119.702 5.591 RESID 59 (K): C 179.248 179.248 176.361 2.887 RESID 59 (K): CA 59.774 59.774 57.099 2.675 RESID 59 (K): CB 31.077 31.077 32.437 -1.360 RESID 59 (K): H 9.108 9.108 8.529 0.579 RESID 60 (K): N 117.408 117.408 116.800 0.608 RESID 60 (K): C 177.198 177.198 177.960 -0.762 RESID 60 (K): CA 58.213 58.213 56.658 1.555 RESID 60 (K): CB 30.583 30.583 32.794 -2.211 RESID 60 (K): H 9.102 9.102 7.578 1.524 RESID 61 (L): N 114.779 114.779 121.283 -6.504 RESID 61 (L): C 178.790 178.790 178.728 0.062 RESID 61 (L): CA 55.024 55.024 57.454 -2.430 RESID 61 (L): CB 40.864 40.864 41.443 -0.579 RESID 61 (L): H 7.455 7.455 8.360 -0.905 RESID 62 (L): N 119.629 119.629 118.439 1.190 RESID 62 (L): C 177.762 177.762 177.930 -0.168 RESID 62 (L): CA 58.198 58.198 57.941 0.257 RESID 62 (L): CB 40.731 40.731 41.865 -1.134 RESID 62 (L): H 7.714 7.714 7.510 0.204 RESID 63 (K): N 112.921 112.921 116.445 -3.524 RESID 63 (K): C 175.386 175.386 177.549 -2.163 RESID 63 (K): CA 57.356 57.356 57.202 0.154 RESID 63 (K): CB 30.963 30.963 32.439 -1.476 RESID 63 (K): H 7.751 7.751 8.206 -0.455 RESID 64 (H): N 112.468 112.468 117.288 -4.820 RESID 64 (H): C 176.081 176.081 176.500 -0.419 RESID 64 (H): CA 55.769 55.769 58.295 -2.526 RESID 64 (H): CB 32.370 32.370 31.638 0.732 RESID 64 (H): H 7.697 7.697 7.713 -0.016 RESID 65 (V): N 117.499 117.499 119.334 -1.835 RESID 65 (V): C 174.301 174.301 176.617 -2.316 RESID 65 (V): CA 66.330 66.330 64.496 1.834 RESID 65 (V): CB 29.360 29.360 31.555 -2.195 RESID 65 (V): H 6.917 6.917 7.295 -0.378 RESID 66 (L): N 113.873 113.873 118.566 -4.693 RESID 66 (L): CA 57.850 57.850 57.107 0.743 RESID 66 (L): CB 36.058 36.058 39.104 -3.046 RESID 66 (L): H 9.102 9.102 7.880 1.222 RESID 68 (N): N 110.792 110.792 116.881 -6.089 RESID 68 (N): C 174.877 174.877 173.429 1.448 RESID 68 (N): CA 50.815 50.815 52.496 -1.681 RESID 68 (N): CB 40.311 40.311 41.091 -0.780 RESID 68 (N): H 7.234 7.234 8.295 -1.061 RESID 69 (I): N 122.348 122.348 124.861 -2.513 RESID 69 (I): CA 59.912 59.912 60.075 -0.163 RESID 69 (I): CB 38.038 38.038 41.221 -3.183 RESID 69 (I): H 7.428 7.428 8.688 -1.260 RESID 70 (R): N 125.701 125.701 126.096 -0.395 RESID 70 (R): C 174.596 174.596 173.469 1.127 RESID 70 (R): CA 53.161 53.161 54.702 -1.541 RESID 70 (R): CB 32.453 32.453 33.212 -0.759 RESID 70 (R): H 9.083 9.083 8.917 0.166 RESID 71 (I): N 118.496 118.496 118.180 0.316 RESID 71 (I): C 175.625 175.625 176.240 -0.615 RESID 71 (I): CA 59.776 59.776 59.347 0.429 RESID 71 (I): CB 37.967 37.967 40.468 -2.501 RESID 71 (I): H 7.864 7.864 7.769 0.095 RESID 72 (K): N 127.423 127.423 123.470 3.953 RESID 72 (K): C 177.659 177.659 177.070 0.589 RESID 72 (K): CA 57.428 57.428 55.819 1.609 RESID 72 (K): CB 31.374 31.374 31.563 -0.189 RESID 72 (K): H 8.720 8.720 8.715 0.005 RESID 73 (G): N 112.604 112.604 113.239 -0.635 RESID 73 (G): C 173.729 173.729 173.873 -0.144 RESID 73 (G): CA 45.831 45.831 45.787 0.044 RESID 73 (G): H 8.930 8.930 8.859 0.071 RESID 74 (L): N 119.538 119.538 119.547 -0.009 RESID 74 (L): C 175.802 175.802 175.785 0.017 RESID 74 (L): CA 53.661 53.661 53.288 0.373 RESID 74 (L): CB 44.053 44.053 45.093 -1.040 RESID 74 (L): H 7.547 7.547 8.111 -0.564 RESID 75 (S): N 118.994 118.994 116.988 2.006 RESID 75 (S): C 173.111 173.111 173.115 -0.004 RESID 75 (S): CA 57.696 57.696 57.831 -0.135 RESID 75 (S): CB 63.073 63.073 64.062 -0.989 RESID 75 (S): H 9.076 9.076 8.876 0.200 RESID 76 (F): N 117.802 117.802 121.122 -3.320 RESID 76 (F): C 173.564 173.564 174.328 -0.764 RESID 76 (F): CA 55.409 55.409 56.601 -1.192 RESID 76 (F): CB 41.843 41.843 41.865 -0.022 RESID 76 (F): H 8.119 8.119 8.110 0.009 RESID 77 (S): N 113.918 113.918 118.247 -4.329 RESID 77 (S): C 173.194 173.194 173.278 -0.084 RESID 77 (S): CA 55.999 55.999 57.110 -1.111 RESID 77 (S): CB 65.218 65.218 64.984 0.234 RESID 77 (S): H 8.989 8.989 8.452 0.537 RESID 78 (V): N 123.662 123.662 126.057 -2.395 RESID 78 (V): C 176.057 176.057 176.008 0.049 RESID 78 (V): CA 62.091 62.091 61.965 0.126 RESID 78 (V): CB 32.294 32.294 31.331 0.963 RESID 78 (V): H 8.995 8.995 8.778 0.217 RESID 79 (K): N 129.417 129.417 129.042 0.375 RESID 79 (K): C 176.436 176.436 174.819 1.617 RESID 79 (K): CA 57.652 57.652 53.806 3.846 RESID 79 (K): CB 32.473 32.473 36.481 -4.008 RESID 79 (K): H 9.425 9.425 8.898 0.527 RESID 80 (V): N 108.616 108.616 121.724 -13.108 RESID 80 (V): CA 59.097 59.097 61.359 -2.262 RESID 80 (V): CB 34.082 34.082 33.091 0.991 RESID 80 (V): H 7.380 7.380 8.463 -1.083 RESID 81 (C): N 123.254 123.254 128.098 -4.844 RESID 81 (C): C 172.053 172.053 173.881 -1.828 RESID 81 (C): CA 59.739 59.739 57.811 1.928 RESID 81 (C): CB 27.332 27.332 29.881 -2.549 RESID 81 (C): H 9.759 9.759 8.730 1.029 RESID 82 (G): N 118.450 118.450 116.561 1.889 RESID 82 (G): C 171.814 171.814 174.789 -2.975 RESID 82 (G): CA 44.353 44.353 46.563 -2.210 RESID 82 (G): H 8.537 8.537 8.718 -0.181 RESID 83 (E): N 113.964 113.964 120.722 -6.758 RESID 83 (E): C 179.320 179.320 177.735 1.585 RESID 83 (E): CA 57.675 57.675 56.728 0.947 RESID 83 (E): CB 29.907 29.907 30.218 -0.311 RESID 83 (E): H 8.473 8.473 8.766 -0.293 RESID 84 (R): N 117.544 117.544 118.594 -1.050 RESID 84 (R): C 177.252 177.252 176.002 1.250 RESID 84 (R): CA 54.504 54.504 55.166 -0.662 RESID 84 (R): CB 31.546 31.546 30.775 0.771 RESID 84 (R): H 9.760 9.760 8.212 1.548 RESID 85 (K): N 124.160 124.160 120.956 3.204 RESID 85 (K): C 173.379 173.379 175.580 -2.201 RESID 85 (K): CA 55.232 55.232 57.075 -1.843 RESID 85 (K): CB 34.212 34.212 34.524 -0.312 RESID 85 (K): H 8.494 8.494 7.718 0.776 RESID 86 (C): N 126.472 126.472 121.078 5.394 RESID 86 (C): C 171.935 171.935 173.320 -1.385 RESID 86 (C): CA 55.878 55.878 58.067 -2.189 RESID 86 (C): CB 30.304 30.304 30.497 -0.193 RESID 86 (C): H 9.221 9.221 8.444 0.777 RESID 87 (V): N 126.426 126.426 124.867 1.559 RESID 87 (V): C 173.760 173.760 174.156 -0.396 RESID 87 (V): CA 61.333 61.333 61.376 -0.043 RESID 87 (V): CB 33.338 33.338 33.121 0.217 RESID 87 (V): H 8.623 8.623 8.868 -0.245 RESID 88 (L): N 125.701 125.701 127.877 -2.176 RESID 88 (L): C 175.424 175.424 175.305 0.119 RESID 88 (L): CA 52.085 52.085 53.079 -0.994 RESID 88 (L): CB 44.544 44.544 46.404 -1.860 RESID 88 (L): H 9.592 9.592 8.967 0.625 RESID 89 (F): N 118.314 118.314 123.225 -4.911 RESID 89 (F): C 177.068 177.068 176.030 1.038 RESID 89 (F): CA 55.875 55.875 56.576 -0.701 RESID 89 (F): CB 38.837 38.837 39.112 -0.275 RESID 89 (F): H 8.979 8.979 8.774 0.205 RESID 90 (I): N 119.039 119.039 119.793 -0.754 RESID 90 (I): C 173.692 173.692 175.223 -1.531 RESID 90 (I): CA 58.672 58.672 60.139 -1.467 RESID 90 (I): CB 40.183 40.183 39.297 0.886 RESID 90 (I): H 9.447 9.447 8.361 1.086 RESID 91 (E): N 122.801 122.801 125.533 -2.732 RESID 91 (E): C 175.565 175.565 175.297 0.268 RESID 91 (E): CA 54.465 54.465 55.224 -0.759 RESID 91 (E): CB 29.662 29.662 32.224 -2.562 RESID 91 (E): H 8.360 8.360 8.361 -0.001 RESID 92 (W): N 126.018 126.018 120.098 5.920 RESID 92 (W): C 175.070 175.070 175.180 -0.110 RESID 92 (W): CA 56.190 56.190 56.475 -0.285 RESID 92 (W): CB 30.582 30.582 31.193 -0.611 RESID 92 (W): H 9.425 9.425 8.329 1.096 RESID 93 (E): N 126.381 126.381 121.269 5.112 RESID 93 (E): C 175.637 175.637 175.742 -0.105 RESID 93 (E): CA 56.769 56.769 57.859 -1.090 RESID 93 (E): CB 25.944 25.944 27.988 -2.044 RESID 93 (E): H 8.914 8.914 9.228 -0.314 RESID 94 (K): N 107.891 107.891 111.251 -3.360 RESID 94 (K): C 175.359 175.359 175.743 -0.384 RESID 94 (K): CA 57.429 57.429 57.104 0.325 RESID 94 (K): CB 28.642 28.642 30.934 -2.292 RESID 94 (K): H 8.634 8.634 8.496 0.138 RESID 95 (K): N 120.490 120.490 118.556 1.934 RESID 95 (K): C 174.369 174.369 174.107 0.262 RESID 95 (K): CA 54.353 54.353 54.083 0.270 RESID 95 (K): CB 34.463 34.463 35.836 -1.373 RESID 95 (K): H 7.924 7.924 7.601 0.323 RESID 96 (T): N 115.278 115.278 112.554 2.724 RESID 96 (T): C 174.317 174.317 173.353 0.964 RESID 96 (T): CA 61.203 61.203 60.300 0.903 RESID 96 (T): CB 69.348 69.348 69.294 0.054 RESID 96 (T): H 7.967 7.967 7.762 0.205 RESID 97 (Y): N 123.254 123.254 125.795 -2.541 RESID 97 (Y): C 173.320 173.320 174.779 -1.459 RESID 97 (Y): CA 55.884 55.884 56.144 -0.260 RESID 97 (Y): CB 41.136 41.136 41.719 -0.583 RESID 97 (Y): H 9.232 9.232 8.996 0.236 RESID 98 (Q): N 122.574 122.574 118.588 3.986 RESID 98 (Q): C 172.781 172.781 174.753 -1.972 RESID 98 (Q): CA 55.171 55.171 55.091 0.080 RESID 98 (Q): CB 28.399 28.399 29.935 -1.536 RESID 98 (Q): H 9.000 9.000 8.806 0.194 RESID 99 (L): N 130.218 130.218 125.411 4.807 RESID 99 (L): C 172.806 172.806 174.229 -1.423 RESID 99 (L): CA 52.050 52.050 53.862 -1.812 RESID 99 (L): CB 44.752 44.752 45.441 -0.690 RESID 99 (L): H 9.246 9.246 9.030 0.216 RESID 100 (D): N 124.931 124.931 126.621 -1.690 RESID 100 (D): C 172.626 172.626 174.470 -1.844 RESID 100 (D): CA 50.430 50.430 52.905 -2.475 RESID 100 (D): CB 37.328 37.328 43.510 -6.182 RESID 100 (D): H 9.253 9.253 8.307 0.946 RESID 101 (L): N 119.402 119.402 120.103 -0.701 RESID 101 (L): C 173.869 173.869 174.488 -0.619 RESID 101 (L): CA 51.655 51.655 52.608 -0.953 RESID 101 (L): CB 44.166 44.166 43.628 0.538 RESID 101 (L): H 8.726 8.726 7.775 0.951 RESID 102 (F): N 117.952 117.952 118.056 -0.104 RESID 102 (F): C 175.853 175.853 175.697 0.156 RESID 102 (F): CA 53.282 53.282 55.586 -2.304 RESID 102 (F): CB 41.824 41.824 40.737 1.087 RESID 102 (F): H 8.236 8.236 8.657 -0.421 RESID 103 (T): N 106.853 106.853 119.726 -12.873 RESID 103 (T): C 175.154 175.154 174.062 1.092 RESID 103 (T): CA 57.685 57.685 60.589 -2.904 RESID 103 (T): CB 71.037 71.037 68.964 2.073 RESID 103 (T): H 7.917 7.917 8.264 -0.347 RESID 104 (A): N 122.348 122.348 128.821 -6.473 RESID 104 (A): C 175.947 175.947 174.634 1.313 RESID 104 (A): CA 49.807 49.807 50.514 -0.707 RESID 104 (A): CB 22.428 22.428 22.348 0.080 RESID 104 (A): H 8.930 8.930 8.681 0.249 RESID 105 (L): N 119.855 119.855 118.962 0.893 RESID 105 (L): C 179.628 179.628 179.022 0.606 RESID 105 (L): CA 53.123 53.123 53.778 -0.655 RESID 105 (L): CB 41.334 41.334 43.545 -2.211 RESID 105 (L): H 8.316 8.316 8.855 -0.539 RESID 106 (A): N 123.662 123.662 124.302 -0.640 RESID 106 (A): C 181.056 181.056 177.884 3.172 RESID 106 (A): CA 56.349 56.349 55.248 1.101 RESID 106 (A): CB 17.315 17.315 18.630 -1.315 RESID 106 (A): H 8.306 8.306 8.665 -0.359 RESID 107 (E): N 114.825 114.825 114.398 0.427 RESID 107 (E): C 177.854 177.854 176.994 0.860 RESID 107 (E): CA 58.386 58.386 57.752 0.634 RESID 107 (E): CB 27.844 27.844 28.981 -1.137 RESID 107 (E): H 9.754 9.754 8.618 1.136 RESID 108 (E): N 115.097 115.097 119.593 -4.496 RESID 108 (E): C 178.001 178.001 177.801 0.200 RESID 108 (E): CA 54.926 54.926 57.047 -2.121 RESID 108 (E): CB 30.001 30.001 29.518 0.482 RESID 108 (E): H 7.859 7.859 7.752 0.107 RESID 109 (K): N 118.360 118.360 121.535 -3.175 RESID 109 (K): C 172.691 172.691 175.952 -3.261 RESID 109 (K): CA 62.902 62.902 61.789 1.113 RESID 109 (K): CB 30.541 30.541 30.971 -0.430 RESID 109 (K): H 7.660 7.660 7.541 0.119 RESID 111 (Y): N 114.054 114.054 118.532 -4.478 RESID 111 (Y): C 179.764 179.764 178.515 1.249 RESID 111 (Y): CA 58.998 58.998 60.767 -1.768 RESID 111 (Y): CB 35.956 35.956 37.331 -1.375 RESID 111 (Y): H 6.583 6.583 8.331 -1.748 RESID 112 (A): N 124.749 124.749 122.958 1.791 RESID 112 (A): C 179.430 179.430 179.452 -0.022 RESID 112 (A): CA 54.969 54.969 54.390 0.579 RESID 112 (A): CB 18.812 18.812 19.014 -0.202 RESID 112 (A): H 8.753 8.753 8.572 0.181 RESID 113 (I): N 119.130 119.130 120.007 -0.877 RESID 113 (I): C 178.646 178.646 177.547 1.099 RESID 113 (I): CA 66.401 66.401 63.459 2.942 RESID 113 (I): CB 37.237 37.237 36.906 0.331 RESID 113 (I): H 8.946 8.946 8.583 0.363 RESID 114 (F): N 121.758 121.758 115.885 5.873 RESID 114 (F): C 177.954 177.954 174.207 3.747 RESID 114 (F): CA 59.777 59.777 58.381 1.396 RESID 114 (F): CB 39.064 39.064 37.905 1.159 RESID 114 (F): H 7.940 7.940 8.199 -0.259 RESID 115 (H): N 116.547 116.547 117.660 -1.113 RESID 115 (H): C 176.161 176.161 174.998 1.163 RESID 115 (H): CA 59.119 59.119 56.439 2.680 RESID 115 (H): CB 31.067 31.067 31.075 -0.008 RESID 115 (H): H 7.767 7.767 7.562 0.205 RESID 116 (F): N 109.387 109.387 118.800 -9.413 RESID 116 (F): C 177.282 177.282 176.482 0.800 RESID 116 (F): CA 61.434 61.434 60.217 1.217 RESID 116 (F): CB 37.255 37.255 40.030 -2.775 RESID 116 (F): H 8.989 8.989 8.121 0.868 RESID 117 (T): N 116.864 116.864 113.708 3.156 RESID 117 (T): C 172.889 172.889 174.558 -1.669 RESID 117 (T): CA 66.997 66.997 64.100 2.897 RESID 117 (T): CB 67.948 67.948 69.816 -1.868 RESID 117 (T): H 7.988 7.988 8.193 -0.205 RESID 118 (G): N 103.320 103.320 109.327 -6.007 RESID 118 (G): C 176.912 176.912 171.797 5.115 RESID 118 (G): CA 44.182 44.182 42.703 1.479 RESID 118 (G): H 6.550 6.550 7.707 -1.157 RESID 120 (V): N 120.671 120.671 126.466 -5.795 RESID 120 (V): C 176.283 176.283 177.420 -1.137 RESID 120 (V): CA 66.940 66.940 65.980 0.960 RESID 120 (V): CB 29.852 29.852 31.943 -2.091 RESID 120 (V): H 8.408 8.408 8.633 -0.225 RESID 121 (S): N 111.789 111.789 114.587 -2.798 RESID 121 (S): C 175.658 175.658 176.400 -0.742 RESID 121 (S): CA 60.814 60.814 61.797 -0.983 RESID 121 (S): CB 60.253 60.253 62.278 -2.025 RESID 121 (S): H 8.290 8.290 8.286 0.004 RESID 122 (Y): N 123.254 123.254 122.922 0.332 RESID 122 (Y): C 174.611 174.611 177.653 -3.042 RESID 122 (Y): CA 58.546 58.546 61.081 -2.535 RESID 122 (Y): CB 38.139 38.139 38.056 0.083 RESID 122 (Y): H 6.303 6.303 7.424 -1.121 RESID 123 (L): N 114.825 114.825 118.706 -3.881 RESID 123 (L): C 178.891 178.891 179.275 -0.384 RESID 123 (L): CA 56.779 56.779 57.961 -1.182 RESID 123 (L): CB 40.638 40.638 40.741 -0.103 RESID 123 (L): H 6.965 6.965 7.327 -0.362 RESID 124 (I): N 114.915 114.915 118.740 -3.825 RESID 124 (I): C 177.187 177.187 177.817 -0.630 RESID 124 (I): CA 64.431 64.431 65.376 -0.945 RESID 124 (I): CB 36.555 36.555 37.362 -0.807 RESID 124 (I): H 7.531 7.531 7.633 -0.102 RESID 125 (R): N 115.278 115.278 117.736 -2.458 RESID 125 (R): C 178.473 178.473 177.479 0.994 RESID 125 (R): CA 58.459 58.459 58.494 -0.035 RESID 125 (R): CB 27.079 27.079 29.415 -2.336 RESID 125 (R): H 6.809 6.809 8.049 -1.240 RESID 126 (I): N 124.160 124.160 118.696 5.464 RESID 126 (I): C 178.172 178.172 176.937 1.235 RESID 126 (I): CA 60.927 60.927 60.854 0.073 RESID 126 (I): CB 34.466 34.466 38.058 -3.592 RESID 126 (I): H 7.408 7.408 7.155 0.253 RESID 127 (R): N 117.136 117.136 121.245 -4.109 RESID 127 (R): C 179.227 179.227 178.338 0.889 RESID 127 (R): CA 60.216 60.216 60.294 -0.078 RESID 127 (R): CB 27.789 27.789 29.692 -1.903 RESID 127 (R): H 8.230 8.230 8.087 0.143 RESID 128 (A): N 121.305 121.305 121.220 0.085 RESID 128 (A): C 179.933 179.933 179.033 0.900 RESID 128 (A): CA 54.706 54.706 55.231 -0.525 RESID 128 (A): CB 18.338 18.338 18.077 0.261 RESID 128 (A): H 8.666 8.666 7.855 0.811 RESID 129 (A): N 120.943 120.943 121.291 -0.348 RESID 129 (A): C 181.336 181.336 179.502 1.834 RESID 129 (A): CA 54.708 54.708 54.902 -0.194 RESID 129 (A): CB 16.860 16.860 18.373 -1.513 RESID 129 (A): H 7.837 7.837 8.012 -0.175 RESID 130 (L): N 117.726 117.726 118.226 -0.500 RESID 130 (L): C 179.432 179.432 179.647 -0.215 RESID 130 (L): CA 57.176 57.176 58.134 -0.958 RESID 130 (L): CB 40.566 40.566 41.955 -1.389 RESID 130 (L): H 8.114 8.114 8.106 0.008 RESID 131 (K): N 124.115 124.115 121.777 2.338 RESID 131 (K): C 181.452 181.452 179.336 2.116 RESID 131 (K): CA 58.886 58.886 59.106 -0.220 RESID 131 (K): CB 32.198 32.198 31.871 0.327 RESID 131 (K): H 8.849 8.849 8.463 0.386 RESID 132 (K): N 119.447 119.447 118.056 1.391 RESID 132 (K): C 177.607 177.607 177.972 -0.365 RESID 132 (K): CA 57.952 57.952 58.432 -0.480 RESID 132 (K): CB 31.425 31.425 31.872 -0.448 RESID 132 (K): H 7.778 7.778 8.127 -0.349 RESID 133 (K): N 116.638 116.638 115.602 1.036 RESID 133 (K): C 174.681 174.681 175.641 -0.960 RESID 133 (K): CA 55.078 55.078 55.132 -0.054 RESID 133 (K): CB 31.640 31.640 32.623 -0.983 RESID 133 (K): H 7.617 7.617 7.906 -0.289 RESID 134 (N): N 110.792 110.792 117.844 -7.052 RESID 134 (N): C 174.034 174.034 173.291 0.743 RESID 134 (N): CA 54.615 54.615 53.958 0.657 RESID 134 (N): CB 36.052 36.052 37.196 -1.144 RESID 134 (N): H 8.123 8.123 8.591 -0.468 RESID 135 (Y): N 115.867 115.867 117.593 -1.726 RESID 135 (Y): C 175.122 175.122 174.084 1.038 RESID 135 (Y): CA 56.752 56.752 57.197 -0.445 RESID 135 (Y): CB 41.916 41.916 43.559 -1.643 RESID 135 (Y): H 8.133 8.133 7.689 0.444 RESID 136 (K): N 119.870 119.870 120.641 -0.771 RESID 136 (K): C 174.324 174.324 174.436 -0.112 RESID 136 (K): CA 55.181 55.181 54.957 0.224 RESID 136 (K): CB 34.073 34.073 36.705 -2.632 RESID 136 (K): H 9.234 9.234 8.867 0.367 RESID 137 (L): N 129.708 129.708 126.499 3.209 RESID 137 (L): C 173.798 173.798 174.885 -1.087 RESID 137 (L): CA 52.834 52.834 54.241 -1.407 RESID 137 (L): CB 44.983 44.983 43.824 1.159 RESID 137 (L): H 8.959 8.959 8.745 0.214 RESID 140 (Y): N 120.580 120.580 114.807 5.773 RESID 140 (Y): C 174.705 174.705 175.830 -1.125 RESID 140 (Y): CA 56.452 56.452 57.925 -1.473 RESID 140 (Y): CB 38.301 38.301 38.285 0.016 RESID 140 (Y): H 8.962 8.962 7.388 1.574 RESID 141 (G): N 104.986 104.986 105.946 -0.960 RESID 141 (G): C 181.854 181.854 172.365 9.489 RESID 141 (G): CA 44.122 44.122 44.464 -0.342 RESID 141 (G): H 7.555 7.555 7.471 0.084 RESID 142 (L): N 118.269 118.269 120.898 -2.629 RESID 142 (L): C 174.067 174.067 176.227 -2.160 RESID 142 (L): CA 52.502 52.502 53.511 -1.009 RESID 142 (L): CB 44.542 44.542 43.394 1.148 RESID 142 (L): H 7.794 7.794 8.425 -0.631 RESID 143 (F): N 122.076 122.076 124.946 -2.870 RESID 143 (F): C 175.199 175.199 175.154 0.045 RESID 143 (F): CA 56.032 56.032 57.730 -1.698 RESID 143 (F): CB 42.070 42.070 40.181 1.889 RESID 143 (F): H 9.522 9.522 9.522 -0.000 RESID 144 (K): N 121.305 121.305 124.523 -3.218 RESID 144 (K): C 176.917 176.917 176.500 0.417 RESID 144 (K): CA 55.356 55.356 54.862 0.494 RESID 144 (K): CB 33.679 33.679 34.043 -0.364 RESID 144 (K): H 9.076 9.076 9.104 -0.028 RESID 145 (N): N 126.834 126.834 125.008 1.826 RESID 145 (N): C 175.070 175.070 175.046 0.024 RESID 145 (N): CA 54.764 54.764 54.027 0.737 RESID 145 (N): CB 36.430 36.430 37.510 -1.080 RESID 145 (N): H 9.618 9.618 9.234 0.384 RESID 146 (Q): N 110.112 110.112 110.315 -0.203 RESID 146 (Q): C 175.198 175.198 175.166 0.032 RESID 146 (Q): CA 56.896 56.896 57.433 -0.537 RESID 146 (Q): CB 26.368 26.368 27.883 -1.515 RESID 146 (Q): H 9.140 9.140 8.718 0.422 RESID 147 (T): N 116.003 116.003 116.396 -0.393 RESID 147 (T): C 173.224 173.224 173.358 -0.134 RESID 147 (T): CA 61.450 61.450 62.057 -0.607 RESID 147 (T): CB 70.285 70.285 70.245 0.040 RESID 147 (T): H 8.069 8.069 7.702 0.367 RESID 148 (L): N 129.281 129.281 129.540 -0.259 RESID 148 (L): C 176.703 176.703 175.548 1.155 RESID 148 (L): CA 55.466 55.466 55.370 0.097 RESID 148 (L): CB 41.725 41.725 42.758 -1.033 RESID 148 (L): H 8.831 8.831 8.835 -0.004 RESID 149 (V): N 130.189 130.189 127.685 2.504 RESID 149 (V): C 175.012 175.012 173.803 1.209 RESID 149 (V): CA 59.269 59.269 58.853 0.416 RESID 149 (V): CB 31.456 31.456 35.160 -3.704 RESID 149 (V): H 9.243 9.243 8.471 0.772 RESID 151 (L): N 123.481 123.481 115.231 8.250 RESID 151 (L): C 177.679 177.679 177.253 0.426 RESID 151 (L): CA 53.997 53.997 54.397 -0.400 RESID 151 (L): CB 43.619 43.619 42.710 0.909 RESID 151 (L): H 8.080 8.080 7.997 0.083 RESID 152 (K): N 126.381 126.381 120.831 5.550 RESID 152 (K): C 175.115 175.115 175.199 -0.084 RESID 152 (K): CA 54.596 54.596 56.354 -1.758 RESID 152 (K): CB 29.065 29.065 31.946 -2.881 RESID 152 (K): H 9.112 9.112 8.576 0.536 RESID 153 (I): N 113.737 113.737 115.491 -1.754 RESID 153 (I): C 175.748 175.748 173.283 2.465 RESID 153 (I): CA 58.389 58.389 59.723 -1.334 RESID 153 (I): CB 41.803 41.803 40.600 1.203 RESID 153 (I): H 7.304 7.304 7.454 -0.150 RESID 154 (T): N 110.656 110.656 114.053 -3.397 RESID 154 (T): C 174.864 174.864 174.097 0.767 RESID 154 (T): CA 62.141 62.141 61.545 0.596 RESID 154 (T): CB 70.413 70.413 70.508 -0.095 RESID 154 (T): H 9.382 9.382 9.303 0.079 RESID 155 (T): N 110.746 110.746 116.953 -6.207 RESID 155 (T): C 174.718 174.718 174.816 -0.098 RESID 155 (T): CA 58.785 58.785 60.797 -2.012 RESID 155 (T): CB 72.277 72.277 71.527 0.750 RESID 155 (T): H 7.746 7.746 7.949 -0.203 RESID 156 (E): N 122.302 122.302 123.603 -1.301 RESID 156 (E): C 177.289 177.289 178.217 -0.928 RESID 156 (E): CA 58.824 58.824 60.932 -2.108 RESID 156 (E): CB 28.381 28.381 29.277 -0.896 RESID 156 (E): H 9.490 9.490 9.047 0.443 RESID 157 (K): N 118.905 118.905 118.683 0.222 RESID 157 (K): C 178.241 178.241 179.108 -0.867 RESID 157 (K): CA 59.765 59.765 58.640 1.125 RESID 157 (K): CB 31.278 31.278 32.016 -0.738 RESID 157 (K): H 8.329 8.329 8.415 -0.086 RESID 158 (E): N 116.230 116.230 120.682 -4.452 RESID 158 (E): C 178.988 178.988 178.649 0.339 RESID 158 (E): CA 58.256 58.256 59.489 -1.232 RESID 158 (E): CB 29.058 29.058 29.402 -0.344 RESID 158 (E): H 7.611 7.611 8.071 -0.460 RESID 159 (L): N 118.978 118.978 120.923 -1.945 RESID 159 (L): C 176.347 176.347 178.516 -2.169 RESID 159 (L): CA 53.239 53.239 58.272 -5.033 RESID 159 (L): CB 39.543 39.543 41.887 -2.344 RESID 159 (L): H 7.704 7.704 8.305 -0.601 RESID 160 (I): N 117.227 117.227 114.533 2.694 RESID 160 (I): C 177.219 177.219 177.395 -0.176 RESID 160 (I): CA 65.615 65.615 65.064 0.551 RESID 160 (I): CB 37.557 37.557 37.212 0.345 RESID 160 (I): H 7.886 7.886 7.539 0.347 RESID 161 (K): N 115.912 115.912 119.816 -3.904 RESID 161 (K): C 180.990 180.990 179.371 1.619 RESID 161 (K): CA 58.631 58.631 57.971 0.660 RESID 161 (K): CB 30.748 30.748 31.881 -1.133 RESID 161 (K): H 7.536 7.536 7.666 -0.130 RESID 162 (E): N 120.852 120.852 120.371 0.481 RESID 162 (E): C 178.793 178.793 178.239 0.554 RESID 162 (E): CA 57.982 57.982 58.568 -0.586 RESID 162 (E): CB 27.792 27.792 29.354 -1.562 RESID 162 (E): H 8.392 8.392 8.019 0.373 RESID 163 (L): N 115.912 115.912 116.796 -0.884 RESID 163 (L): C 176.370 176.370 177.326 -0.956 RESID 163 (L): CA 55.094 55.094 55.665 -0.571 RESID 163 (L): CB 41.174 41.174 42.772 -1.598 RESID 163 (L): H 8.031 8.031 7.838 0.193 RESID 164 (G): N 103.160 103.160 105.040 -1.880 RESID 164 (G): C 174.240 174.240 173.841 0.399 RESID 164 (G): CA 44.302 44.302 45.040 -0.738 RESID 164 (G): H 7.625 7.625 7.773 -0.148 RESID 165 (F): N 117.952 117.952 117.907 0.045 RESID 165 (F): C 174.556 174.556 174.640 -0.084 RESID 165 (F): CA 55.465 55.465 56.643 -1.178 RESID 165 (F): CB 40.762 40.762 41.713 -0.951 RESID 165 (F): H 7.283 7.283 8.290 -1.007 RESID 166 (T): N 118.178 118.178 113.792 4.386 RESID 166 (T): C 175.306 175.306 173.404 1.902 RESID 166 (T): CA 63.466 63.466 59.878 3.588 RESID 166 (T): CB 68.721 68.721 71.271 -2.550 RESID 166 (T): H 9.678 9.678 8.802 0.876 RESID 167 (Y): N 128.239 128.239 124.372 3.867 RESID 167 (Y): C 173.297 173.297 175.159 -1.862 RESID 167 (Y): CA 60.412 60.412 59.580 0.832 RESID 167 (Y): CB 36.722 36.722 38.804 -2.082 RESID 167 (Y): H 9.264 9.264 8.752 0.512 RESID 168 (R): N 126.789 126.789 126.279 0.510 RESID 168 (R): C 175.297 175.297 174.681 0.616 RESID 168 (R): CA 52.765 52.765 54.117 -1.352 RESID 168 (R): CB 31.326 31.326 32.798 -1.472 RESID 168 (R): H 7.030 7.030 8.138 -1.108 RESID 169 (I): N 119.221 119.221 116.918 2.303 RESID 169 (I): C 174.522 174.522 175.070 -0.548 RESID 169 (I): CA 60.279 60.279 57.391 2.888 RESID 169 (I): CB 34.647 34.647 39.340 -4.693 RESID 169 (I): H 8.349 8.349 8.331 0.018 RESID 171 (K): N 111.335 111.335 119.314 -7.979 RESID 171 (K): C 176.638 176.638 177.791 -1.153 RESID 171 (K): CA 57.538 57.538 59.037 -1.499 RESID 171 (K): CB 31.967 31.967 31.813 0.154 RESID 171 (K): H 8.198 8.198 8.499 -0.301 RESID 172 (K): N 116.411 116.411 115.613 0.798 RESID 172 (K): C 175.331 175.331 175.729 -0.398 RESID 172 (K): CA 54.001 54.001 55.102 -1.101 RESID 172 (K): CB 31.818 31.818 33.203 -1.385 RESID 172 (K): H 7.843 7.843 7.554 0.289 RESID 173 (R): N 120.490 120.490 119.472 1.018 RESID 173 (R): C 172.830 172.830 175.214 -2.384 RESID 173 (R): CA 57.175 57.175 56.754 0.421 RESID 173 (R): CB 28.829 28.829 27.816 1.013 RESID 173 (R): H 6.917 6.917 7.818 -0.901 N HA C CA CB H RESID 3 (T): -1.176 ----- 0.310 0.245 0.406 0.546 RESID 4 (L): -1.495 ----- -0.077 0.806 -2.402 -0.617 RESID 5 (I): 0.172 ----- 0.734 -0.711 -0.456 0.100 RESID 6 (Q): -0.629 ----- 0.348 -0.690 -0.025 0.039 RESID 7 (G): 0.731 ----- -1.606 -0.117 ----- 0.626 RESID 8 (K): -0.989 ----- 1.459 1.983 -0.997 1.551 RESID 9 (K): -1.602 ----- ----- -0.569 -1.039 0.120 RESID 10 (I): 4.215 ----- 0.344 -0.312 -1.190 -0.305 RESID 11 (V): -0.821 ----- -1.344 0.601 -0.872 0.511 RESID 12 (N): -1.427 ----- 0.839 -0.138 -1.048 0.344 RESID 13 (H): 1.748 ----- 0.927 1.572 -0.442 -0.040 RESID 14 (L): -3.547 ----- 1.454 0.246 -1.811 0.036 RESID 15 (R): -3.010 ----- -0.719 2.451 -0.471 0.112 RESID 16 (S): -3.648 ----- 0.985 -1.040 0.287 -0.982 RESID 17 (R): 1.531 ----- -1.331 0.747 0.647 0.415 RESID 18 (L): 1.292 ----- 0.405 -0.425 -0.249 1.438 RESID 19 (A): 4.553 ----- -1.251 -1.077 1.062 0.891 RESID 20 (F): -2.304 ----- -0.308 -0.701 -0.674 0.196 RESID 21 (E): -2.096 ----- -0.499 0.429 -1.780 -0.954 RESID 22 (Y): -3.801 ----- -0.589 -1.444 0.029 0.732 RESID 23 (N): -0.279 ----- 0.700 -1.054 -1.218 -0.340 RESID 24 (G): -0.848 ----- -0.640 -0.036 ----- 0.395 RESID 25 (Q): -1.084 ----- -1.269 -2.181 0.459 -0.331 RESID 26 (L): 2.706 ----- -0.506 0.138 -2.433 0.197 RESID 27 (I): 4.889 ----- 0.933 -0.754 -4.358 0.130 RESID 28 (K): -2.277 ----- 1.510 1.369 -1.462 0.030 RESID 29 (I): 6.782 ----- 1.482 0.227 -2.710 0.514 RESID 30 (L): 6.061 ----- 1.573 0.871 -3.882 0.567 RESID 31 (S): 1.413 ----- 1.993 0.421 -1.107 0.439 RESID 32 (K): -4.002 ----- 0.456 0.188 -0.657 -0.070 RESID 33 (N): 3.693 ----- -1.220 -1.234 -3.682 -0.107 RESID 34 (I): -2.063 ----- 0.054 1.348 -0.239 -0.360 RESID 35 (V): 3.060 ----- 0.872 0.269 -1.276 0.472 RESID 36 (A): -1.997 ----- 0.311 0.980 -0.408 0.336 RESID 37 (V): -3.462 ----- -1.684 0.052 -1.521 0.696 RESID 38 (G): 1.416 ----- -1.489 -0.623 ----- 0.796 RESID 39 (S): -2.657 ----- -1.427 -1.394 -1.587 1.274 RESID 40 (L): -7.097 ----- 2.150 1.279 0.798 -0.267 RESID 41 (R): 5.620 ----- -0.604 1.173 -2.832 -0.763 RESID 42 (R): -6.977 ----- -3.911 -1.458 -2.557 -0.607 RESID 43 (E): -2.179 ----- 1.181 -0.887 -1.782 -0.340 RESID 44 (E): -1.166 ----- -1.286 -1.139 -1.917 -0.132 RESID 45 (K): -3.208 ----- 1.633 1.497 -1.238 -0.429 RESID 46 (M): -4.387 ----- -0.264 -2.360 -0.991 0.266 RESID 47 (L): -2.044 ----- 2.462 -0.514 -0.385 1.338 RESID 48 (N): 2.027 ----- 0.978 2.349 -1.403 0.623 RESID 49 (D): 2.249 ----- 0.326 -2.195 -3.249 0.102 RESID 50 (V): 0.367 ----- -1.963 1.183 -1.791 0.431 RESID 51 (D): -1.709 ----- -1.261 -0.230 0.045 0.541 RESID 52 (L): -1.178 ----- -1.185 -0.807 -1.873 0.908 RESID 53 (L): -1.658 ----- -1.345 -1.227 -0.448 0.053 RESID 54 (I): 0.978 ----- -0.238 -1.242 -1.585 0.250 RESID 55 (I): -0.911 ----- 0.420 -2.237 -6.158 1.398 RESID 56 (V): 5.350 ----- 1.984 -0.275 -0.423 0.581 RESID 58 (E): -5.024 ----- -0.530 -1.155 0.718 -1.562 RESID 59 (K): 5.591 ----- 2.887 2.675 -1.360 0.579 RESID 60 (K): 0.608 ----- -0.762 1.555 -2.211 1.524 RESID 61 (L): -6.504 ----- 0.062 -2.430 -0.579 -0.905 RESID 62 (L): 1.190 ----- -0.168 0.257 -1.134 0.204 RESID 63 (K): -3.524 ----- -2.163 0.154 -1.476 -0.455 RESID 64 (H): -4.820 ----- -0.419 -2.526 0.732 -0.016 RESID 65 (V): -1.835 ----- -2.316 1.834 -2.195 -0.378 RESID 66 (L): -4.693 ----- ----- 0.743 -3.046 1.222 RESID 68 (N): -6.089 ----- 1.448 -1.681 -0.780 -1.061 RESID 69 (I): -2.513 ----- ----- -0.163 -3.183 -1.260 RESID 70 (R): -0.395 ----- 1.127 -1.541 -0.759 0.166 RESID 71 (I): 0.316 ----- -0.615 0.429 -2.501 0.095 RESID 72 (K): 3.953 ----- 0.589 1.609 -0.189 0.005 RESID 73 (G): -0.635 ----- -0.144 0.044 ----- 0.071 RESID 74 (L): -0.009 ----- 0.017 0.373 -1.040 -0.564 RESID 75 (S): 2.006 ----- -0.004 -0.135 -0.989 0.200 RESID 76 (F): -3.320 ----- -0.764 -1.192 -0.022 0.009 RESID 77 (S): -4.329 ----- -0.084 -1.111 0.234 0.537 RESID 78 (V): -2.395 ----- 0.049 0.126 0.963 0.217 RESID 79 (K): 0.375 ----- 1.617 3.846 -4.008 0.527 RESID 80 (V): -13.108 ----- ----- -2.262 0.991 -1.083 RESID 81 (C): -4.844 ----- -1.828 1.928 -2.549 1.029 RESID 82 (G): 1.889 ----- -2.975 -2.210 ----- -0.181 RESID 83 (E): -6.758 ----- 1.585 0.947 -0.311 -0.293 RESID 84 (R): -1.050 ----- 1.250 -0.662 0.771 1.548 RESID 85 (K): 3.204 ----- -2.201 -1.843 -0.312 0.776 RESID 86 (C): 5.394 ----- -1.385 -2.189 -0.193 0.777 RESID 87 (V): 1.559 ----- -0.396 -0.043 0.217 -0.245 RESID 88 (L): -2.176 ----- 0.119 -0.994 -1.860 0.625 RESID 89 (F): -4.911 ----- 1.038 -0.701 -0.275 0.205 RESID 90 (I): -0.754 ----- -1.531 -1.467 0.886 1.086 RESID 91 (E): -2.732 ----- 0.268 -0.759 -2.562 -0.001 RESID 92 (W): 5.920 ----- -0.110 -0.285 -0.611 1.096 RESID 93 (E): 5.112 ----- -0.105 -1.090 -2.044 -0.314 RESID 94 (K): -3.360 ----- -0.384 0.325 -2.292 0.138 RESID 95 (K): 1.934 ----- 0.262 0.270 -1.373 0.323 RESID 96 (T): 2.724 ----- 0.964 0.903 0.054 0.205 RESID 97 (Y): -2.541 ----- -1.459 -0.260 -0.583 0.236 RESID 98 (Q): 3.986 ----- -1.972 0.080 -1.536 0.194 RESID 99 (L): 4.807 ----- -1.423 -1.812 -0.690 0.216 RESID 100 (D): -1.690 ----- -1.844 -2.475 -6.182 0.946 RESID 101 (L): -0.701 ----- -0.619 -0.953 0.538 0.951 RESID 102 (F): -0.104 ----- 0.156 -2.304 1.087 -0.421 RESID 103 (T): -12.873 ----- 1.092 -2.904 2.073 -0.347 RESID 104 (A): -6.473 ----- 1.313 -0.707 0.080 0.249 RESID 105 (L): 0.893 ----- 0.606 -0.655 -2.211 -0.539 RESID 106 (A): -0.640 ----- 3.172 1.101 -1.315 -0.359 RESID 107 (E): 0.427 ----- 0.860 0.634 -1.137 1.136 RESID 108 (E): -4.496 ----- 0.200 -2.121 0.482 0.107 RESID 109 (K): -3.175 ----- -3.261 1.113 -0.430 0.119 RESID 111 (Y): -4.478 ----- 1.249 -1.768 -1.375 -1.748 RESID 112 (A): 1.791 ----- -0.022 0.579 -0.202 0.181 RESID 113 (I): -0.877 ----- 1.099 2.942 0.331 0.363 RESID 114 (F): 5.873 ----- 3.747 1.396 1.159 -0.259 RESID 115 (H): -1.113 ----- 1.163 2.680 -0.008 0.205 RESID 116 (F): -9.413 ----- 0.800 1.217 -2.775 0.868 RESID 117 (T): 3.156 ----- -1.669 2.897 -1.868 -0.205 RESID 118 (G): -6.007 ----- 5.115 1.479 ----- -1.157 RESID 120 (V): -5.795 ----- -1.137 0.960 -2.091 -0.225 RESID 121 (S): -2.798 ----- -0.742 -0.983 -2.025 0.004 RESID 122 (Y): 0.332 ----- -3.042 -2.535 0.083 -1.121 RESID 123 (L): -3.881 ----- -0.384 -1.182 -0.103 -0.362 RESID 124 (I): -3.825 ----- -0.630 -0.945 -0.807 -0.102 RESID 125 (R): -2.458 ----- 0.994 -0.035 -2.336 -1.240 RESID 126 (I): 5.464 ----- 1.235 0.073 -3.592 0.253 RESID 127 (R): -4.109 ----- 0.889 -0.078 -1.903 0.143 RESID 128 (A): 0.085 ----- 0.900 -0.525 0.261 0.811 RESID 129 (A): -0.348 ----- 1.834 -0.194 -1.513 -0.175 RESID 130 (L): -0.500 ----- -0.215 -0.958 -1.389 0.008 RESID 131 (K): 2.338 ----- 2.116 -0.220 0.327 0.386 RESID 132 (K): 1.391 ----- -0.365 -0.480 -0.448 -0.349 RESID 133 (K): 1.036 ----- -0.960 -0.054 -0.983 -0.289 RESID 134 (N): -7.052 ----- 0.743 0.657 -1.144 -0.468 RESID 135 (Y): -1.726 ----- 1.038 -0.445 -1.643 0.444 RESID 136 (K): -0.771 ----- -0.112 0.224 -2.632 0.367 RESID 137 (L): 3.209 ----- -1.087 -1.407 1.159 0.214 RESID 140 (Y): 5.773 ----- -1.125 -1.473 0.016 1.574 RESID 141 (G): -0.960 ----- 9.489 -0.342 ----- 0.084 RESID 142 (L): -2.629 ----- -2.160 -1.009 1.148 -0.631 RESID 143 (F): -2.870 ----- 0.045 -1.698 1.889 -0.000 RESID 144 (K): -3.218 ----- 0.417 0.494 -0.364 -0.028 RESID 145 (N): 1.826 ----- 0.024 0.737 -1.080 0.384 RESID 146 (Q): -0.203 ----- 0.032 -0.537 -1.515 0.422 RESID 147 (T): -0.393 ----- -0.134 -0.607 0.040 0.367 RESID 148 (L): -0.259 ----- 1.155 0.097 -1.033 -0.004 RESID 149 (V): 2.504 ----- 1.209 0.416 -3.704 0.772 RESID 151 (L): 8.250 ----- 0.426 -0.400 0.909 0.083 RESID 152 (K): 5.550 ----- -0.084 -1.758 -2.881 0.536 RESID 153 (I): -1.754 ----- 2.465 -1.334 1.203 -0.150 RESID 154 (T): -3.397 ----- 0.767 0.596 -0.095 0.079 RESID 155 (T): -6.207 ----- -0.098 -2.012 0.750 -0.203 RESID 156 (E): -1.301 ----- -0.928 -2.108 -0.896 0.443 RESID 157 (K): 0.222 ----- -0.867 1.125 -0.738 -0.086 RESID 158 (E): -4.452 ----- 0.339 -1.232 -0.344 -0.460 RESID 159 (L): -1.945 ----- -2.169 -5.033 -2.344 -0.601 RESID 160 (I): 2.694 ----- -0.176 0.551 0.345 0.347 RESID 161 (K): -3.904 ----- 1.619 0.660 -1.133 -0.130 RESID 162 (E): 0.481 ----- 0.554 -0.586 -1.562 0.373 RESID 163 (L): -0.884 ----- -0.956 -0.571 -1.598 0.193 RESID 164 (G): -1.880 ----- 0.399 -0.738 ----- -0.148 RESID 165 (F): 0.045 ----- -0.084 -1.178 -0.951 -1.007 RESID 166 (T): 4.386 ----- 1.902 3.588 -2.550 0.876 RESID 167 (Y): 3.867 ----- -1.862 0.832 -2.082 0.512 RESID 168 (R): 0.510 ----- 0.616 -1.352 -1.472 -1.108 RESID 169 (I): 2.303 ----- -0.548 2.888 -4.693 0.018 RESID 171 (K): -7.979 ----- -1.153 -1.499 0.154 -0.301 RESID 172 (K): 0.798 ----- -0.398 -1.101 -1.385 0.289 RESID 173 (R): 1.018 ----- -2.384 0.421 1.013 -0.901 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 164 Average Difference: 0.731 +/- 3.646 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: 1.551 ppm Count: 160 Average Difference: -0.065 +/- 1.555 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 164 Average Difference: 0.226 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 1.751 ppm Count: 156 Average Difference: 1.028 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 164 Average Difference: -0.123 +/- 0.632 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 114.415 5.522 RESID 2 (L): C 175.307 175.307 174.880 0.427 RESID 2 (L): CA 54.292 54.292 54.423 -0.131 RESID 2 (L): CB 42.684 42.684 45.050 -2.366 RESID 2 (L): H 9.251 9.251 8.590 0.661 RESID 3 (T): N 111.335 111.335 111.265 0.070 RESID 3 (T): C 175.854 175.854 175.968 -0.114 RESID 3 (T): CA 60.540 60.540 60.697 -0.157 RESID 3 (T): CB 70.782 70.782 71.106 -0.324 RESID 3 (T): H 8.677 8.677 8.183 0.494 RESID 4 (L): N 120.988 120.988 123.105 -2.117 RESID 4 (L): C 178.391 178.391 178.375 0.016 RESID 4 (L): CA 58.064 58.064 57.851 0.213 RESID 4 (L): CB 39.261 39.261 41.656 -2.395 RESID 4 (L): H 7.746 7.746 7.931 -0.185 RESID 5 (I): N 114.236 114.236 115.140 -0.904 RESID 5 (I): C 178.339 178.339 177.738 0.601 RESID 5 (I): CA 63.582 63.582 64.534 -0.952 RESID 5 (I): CB 36.799 36.799 37.002 -0.203 RESID 5 (I): H 7.821 7.821 7.694 0.127 RESID 6 (Q): N 120.399 120.399 120.581 -0.182 RESID 6 (Q): C 178.783 178.783 178.464 0.319 RESID 6 (Q): CA 58.220 58.220 58.944 -0.724 RESID 6 (Q): CB 28.115 28.115 28.062 0.053 RESID 6 (Q): H 7.810 7.810 7.694 0.116 RESID 7 (G): N 106.277 106.277 106.006 0.271 RESID 7 (G): C 174.554 174.554 176.422 -1.868 RESID 7 (G): CA 46.934 46.934 47.080 -0.146 RESID 7 (G): H 8.733 8.733 8.069 0.664 RESID 8 (K): N 119.991 119.991 121.490 -1.499 RESID 8 (K): C 179.433 179.433 178.255 1.178 RESID 8 (K): CA 59.892 59.892 57.968 1.924 RESID 8 (K): CB 31.332 31.332 32.363 -1.031 RESID 8 (K): H 8.688 8.688 7.430 1.258 RESID 9 (K): N 119.175 119.175 120.736 -1.561 RESID 9 (K): CA 59.382 59.382 59.853 -0.471 RESID 9 (K): CB 31.435 31.435 32.360 -0.925 RESID 9 (K): H 8.015 8.015 7.890 0.125 RESID 10 (I): N 120.308 120.308 116.616 3.692 RESID 10 (I): C 177.766 177.766 177.433 0.333 RESID 10 (I): CA 64.676 64.676 64.924 -0.248 RESID 10 (I): CB 36.313 36.313 37.255 -0.942 RESID 10 (I): H 7.967 7.967 8.226 -0.259 RESID 11 (V): N 119.130 119.130 121.020 -1.890 RESID 11 (V): C 176.606 176.606 178.252 -1.646 RESID 11 (V): CA 67.640 67.640 66.191 1.449 RESID 11 (V): CB 30.209 30.209 30.509 -0.300 RESID 11 (V): H 8.128 8.128 7.679 0.449 RESID 12 (N): N 115.822 115.822 117.566 -1.744 RESID 12 (N): C 177.375 177.375 177.078 0.297 RESID 12 (N): CA 55.970 55.970 56.446 -0.476 RESID 12 (N): CB 37.563 37.563 38.764 -1.201 RESID 12 (N): H 8.203 8.203 7.904 0.299 RESID 13 (H): N 117.659 117.659 118.256 -0.597 RESID 13 (H): C 177.287 177.287 178.030 -0.743 RESID 13 (H): CA 58.687 58.687 58.701 -0.014 RESID 13 (H): CB 30.021 30.021 30.565 -0.544 RESID 13 (H): H 7.861 7.861 7.782 0.079 RESID 14 (L): N 115.595 115.595 120.497 -4.902 RESID 14 (L): C 179.092 179.092 178.794 0.298 RESID 14 (L): CA 56.641 56.641 58.160 -1.520 RESID 14 (L): CB 41.020 41.020 41.416 -0.396 RESID 14 (L): H 8.376 8.376 9.071 -0.695 RESID 15 (R): N 115.006 115.006 117.272 -2.266 RESID 15 (R): C 176.265 176.265 177.592 -1.327 RESID 15 (R): CA 59.884 59.884 59.319 0.565 RESID 15 (R): CB 29.072 29.072 30.309 -1.237 RESID 15 (R): H 8.074 8.074 8.109 -0.035 RESID 16 (S): N 107.778 107.778 112.089 -4.311 RESID 16 (S): C 176.009 176.009 175.385 0.624 RESID 16 (S): CA 57.244 57.244 59.787 -2.543 RESID 16 (S): CB 63.525 63.525 64.511 -0.986 RESID 16 (S): H 7.136 7.136 8.036 -0.900 RESID 17 (R): N 121.532 121.532 120.672 0.860 RESID 17 (R): C 174.482 174.482 176.315 -1.833 RESID 17 (R): CA 56.322 56.322 54.544 1.778 RESID 17 (R): CB 31.830 31.830 30.344 1.486 RESID 17 (R): H 7.913 7.913 7.646 0.267 RESID 18 (L): N 121.305 121.305 120.646 0.659 RESID 18 (L): C 176.283 176.283 175.450 0.833 RESID 18 (L): CA 54.698 54.698 55.583 -0.885 RESID 18 (L): CB 43.055 43.055 43.035 0.020 RESID 18 (L): H 8.812 8.812 7.692 1.120 RESID 19 (A): N 125.293 125.293 122.450 2.843 RESID 19 (A): C 173.780 173.780 175.074 -1.294 RESID 19 (A): CA 50.802 50.802 51.644 -0.842 RESID 19 (A): CB 22.853 22.853 21.985 0.868 RESID 19 (A): H 8.790 8.790 7.955 0.835 RESID 20 (F): N 113.117 113.117 115.695 -2.578 RESID 20 (F): C 172.708 172.708 173.419 -0.711 RESID 20 (F): CA 55.598 55.598 55.647 -0.049 RESID 20 (F): CB 41.725 41.725 42.120 -0.395 RESID 20 (F): H 8.925 8.925 8.884 0.041 RESID 21 (E): N 121.532 121.532 119.783 1.749 RESID 21 (E): C 174.830 174.830 174.969 -0.139 RESID 21 (E): CA 54.963 54.963 55.007 -0.044 RESID 21 (E): CB 30.343 30.343 33.688 -3.345 RESID 21 (E): H 7.972 7.972 9.134 -1.162 RESID 22 (Y): N 125.339 125.339 119.262 6.077 RESID 22 (Y): C 174.864 174.864 174.782 0.082 RESID 22 (Y): CA 55.288 55.288 58.316 -3.028 RESID 22 (Y): CB 39.859 39.859 39.593 0.266 RESID 22 (Y): H 9.016 9.016 8.573 0.443 RESID 23 (N): N 127.024 127.024 126.179 0.845 RESID 23 (N): C 175.410 175.410 175.079 0.331 RESID 23 (N): CA 53.054 53.054 54.160 -1.107 RESID 23 (N): CB 36.261 36.261 37.902 -1.641 RESID 23 (N): H 9.181 9.181 9.184 -0.003 RESID 24 (G): N 102.755 102.755 103.904 -1.149 RESID 24 (G): C 173.626 173.626 174.210 -0.584 RESID 24 (G): CA 44.935 44.935 45.042 -0.107 RESID 24 (G): H 8.666 8.666 8.382 0.284 RESID 25 (Q): N 118.722 118.722 121.111 -2.389 RESID 25 (Q): C 173.657 173.657 175.373 -1.716 RESID 25 (Q): CA 53.233 53.233 54.578 -1.345 RESID 25 (Q): CB 30.805 30.805 29.541 1.264 RESID 25 (Q): H 7.708 7.708 8.244 -0.536 RESID 26 (L): N 123.526 123.526 126.222 -2.696 RESID 26 (L): C 175.842 175.842 176.533 -0.691 RESID 26 (L): CA 53.986 53.986 55.142 -1.155 RESID 26 (L): CB 40.807 40.807 42.388 -1.581 RESID 26 (L): H 8.543 8.543 8.654 -0.111 RESID 27 (I): N 129.462 129.462 124.562 4.900 RESID 27 (I): C 175.085 175.085 174.148 0.937 RESID 27 (I): CA 58.973 58.973 58.334 0.639 RESID 27 (I): CB 35.552 35.552 37.992 -2.440 RESID 27 (I): H 8.989 8.989 9.020 -0.031 RESID 28 (K): N 125.157 125.157 127.077 -1.920 RESID 28 (K): C 176.725 176.725 175.454 1.271 RESID 28 (K): CA 56.810 56.810 55.610 1.200 RESID 28 (K): CB 31.817 31.817 33.438 -1.621 RESID 28 (K): H 8.311 8.311 8.236 0.075 RESID 29 (I): N 125.565 125.565 114.920 10.645 RESID 29 (I): C 175.685 175.685 173.502 2.183 RESID 29 (I): CA 60.405 60.405 59.793 0.612 RESID 29 (I): CB 37.031 37.031 40.722 -3.691 RESID 29 (I): H 8.209 8.209 7.833 0.376 RESID 30 (L): N 127.831 127.831 119.648 8.183 RESID 30 (L): C 178.794 178.794 177.739 1.055 RESID 30 (L): CA 54.443 54.443 53.335 1.108 RESID 30 (L): CB 40.836 40.836 44.907 -4.071 RESID 30 (L): H 9.027 9.027 8.253 0.774 RESID 31 (S): N 116.864 116.864 115.241 1.623 RESID 31 (S): C 177.464 177.464 175.798 1.666 RESID 31 (S): CA 61.180 61.180 61.806 -0.626 RESID 31 (S): CB 62.105 62.105 63.056 -0.951 RESID 31 (S): H 8.887 8.887 8.546 0.341 RESID 32 (K): N 114.825 114.825 118.825 -4.000 RESID 32 (K): C 176.243 176.243 175.813 0.430 RESID 32 (K): CA 57.292 57.292 57.040 0.252 RESID 32 (K): CB 30.266 30.266 30.794 -0.528 RESID 32 (K): H 8.290 8.290 8.300 -0.010 RESID 33 (N): N 117.564 117.564 114.710 2.854 RESID 33 (N): C 172.253 172.253 173.796 -1.543 RESID 33 (N): CA 52.091 52.091 53.246 -1.155 RESID 33 (N): CB 38.339 38.339 41.908 -3.570 RESID 33 (N): H 8.051 8.051 8.172 -0.121 RESID 34 (I): N 118.949 118.949 121.377 -2.428 RESID 34 (I): C 175.343 175.343 173.905 1.438 RESID 34 (I): CA 60.553 60.553 61.146 -0.593 RESID 34 (I): CB 38.867 38.867 41.928 -3.061 RESID 34 (I): H 7.670 7.670 8.204 -0.534 RESID 35 (V): N 128.355 128.355 126.889 1.466 RESID 35 (V): C 175.543 175.543 174.206 1.337 RESID 35 (V): CA 60.014 60.014 60.657 -0.643 RESID 35 (V): CB 34.231 34.231 34.929 -0.698 RESID 35 (V): H 9.698 9.698 9.169 0.529 RESID 36 (A): N 129.553 129.553 132.604 -3.051 RESID 36 (A): C 177.015 177.015 176.727 0.288 RESID 36 (A): CA 52.396 52.396 50.884 1.512 RESID 36 (A): CB 17.622 17.622 18.599 -0.977 RESID 36 (A): H 8.917 8.917 8.624 0.293 RESID 37 (V): N 115.006 115.006 121.501 -6.495 RESID 37 (V): C 174.649 174.649 175.258 -0.609 RESID 37 (V): CA 59.321 59.321 59.462 -0.141 RESID 37 (V): CB 32.386 32.386 33.600 -1.214 RESID 37 (V): H 8.214 8.214 7.542 0.672 RESID 38 (G): N 109.387 109.387 107.650 1.737 RESID 38 (G): C 174.152 174.152 176.152 -2.000 RESID 38 (G): CA 45.497 45.497 44.973 0.524 RESID 38 (G): H 8.677 8.677 8.159 0.518 RESID 39 (S): N 116.776 116.776 117.914 -1.138 RESID 39 (S): C 175.129 175.129 176.844 -1.715 RESID 39 (S): CA 60.036 60.036 62.227 -2.191 RESID 39 (S): CB 61.522 61.522 63.432 -1.910 RESID 39 (S): H 9.705 9.705 8.780 0.925 RESID 40 (L): N 113.696 113.696 115.683 -1.987 RESID 40 (L): C 180.558 180.558 177.907 2.651 RESID 40 (L): CA 58.373 58.373 57.120 1.254 RESID 40 (L): CB 41.877 41.877 41.239 0.638 RESID 40 (L): H 7.311 7.311 8.156 -0.845 RESID 41 (R): N 121.162 121.162 116.548 4.614 RESID 41 (R): C 176.964 176.964 176.928 0.036 RESID 41 (R): CA 58.451 58.451 56.740 1.711 RESID 41 (R): CB 28.205 28.205 30.400 -2.195 RESID 41 (R): H 6.999 6.999 7.625 -0.626 RESID 42 (R): N 111.109 111.109 117.331 -6.222 RESID 42 (R): C 172.564 172.564 175.423 -2.859 RESID 42 (R): CA 56.380 56.380 55.824 0.556 RESID 42 (R): CB 28.349 28.349 30.834 -2.485 RESID 42 (R): H 7.041 7.041 7.594 -0.553 RESID 43 (E): N 111.924 111.924 114.957 -3.033 RESID 43 (E): C 176.202 176.202 175.462 0.740 RESID 43 (E): CA 56.454 56.454 57.507 -1.053 RESID 43 (E): CB 25.301 25.301 27.072 -1.771 RESID 43 (E): H 7.757 7.757 7.966 -0.209 RESID 44 (E): N 117.861 117.861 117.799 0.062 RESID 44 (E): C 175.197 175.197 176.857 -1.660 RESID 44 (E): CA 56.128 56.128 56.119 0.009 RESID 44 (E): CB 28.559 28.559 30.952 -2.393 RESID 44 (E): H 7.461 7.461 7.798 -0.337 RESID 45 (K): N 115.051 115.051 118.712 -3.661 RESID 45 (K): C 177.733 177.733 176.050 1.683 RESID 45 (K): CA 59.055 59.055 57.721 1.333 RESID 45 (K): CB 32.027 32.027 33.353 -1.326 RESID 45 (K): H 8.123 8.123 8.599 -0.476 RESID 46 (M): N 114.009 114.009 120.018 -6.009 RESID 46 (M): C 174.067 174.067 174.454 -0.387 RESID 46 (M): CA 52.477 52.477 54.576 -2.099 RESID 46 (M): CB 33.974 33.974 33.789 0.185 RESID 46 (M): H 7.767 7.767 7.474 0.293 RESID 47 (L): N 120.263 120.263 124.780 -4.517 RESID 47 (L): C 177.669 177.669 176.631 1.038 RESID 47 (L): CA 52.201 52.201 54.132 -1.931 RESID 47 (L): CB 42.908 42.908 43.071 -0.163 RESID 47 (L): H 9.481 9.481 8.350 1.131 RESID 48 (N): N 118.632 118.632 118.207 0.425 RESID 48 (N): C 174.715 174.715 174.220 0.495 RESID 48 (N): CA 55.501 55.501 54.221 1.280 RESID 48 (N): CB 38.828 38.828 40.642 -1.814 RESID 48 (N): H 9.388 9.388 9.156 0.232 RESID 49 (D): N 115.867 115.867 114.767 1.100 RESID 49 (D): C 174.111 174.111 174.049 0.062 RESID 49 (D): CA 51.201 51.201 53.114 -1.913 RESID 49 (D): CB 40.077 40.077 43.632 -3.555 RESID 49 (D): H 7.670 7.670 7.569 0.101 RESID 50 (V): N 119.185 119.185 118.543 0.642 RESID 50 (V): C 172.333 172.333 174.490 -2.157 RESID 50 (V): CA 61.915 61.915 61.273 0.643 RESID 50 (V): CB 32.965 32.965 34.241 -1.276 RESID 50 (V): H 8.339 8.339 7.960 0.379 RESID 51 (D): N 124.704 124.704 126.052 -1.348 RESID 51 (D): C 173.725 173.725 175.192 -1.467 RESID 51 (D): CA 53.028 53.028 53.403 -0.375 RESID 51 (D): CB 43.829 43.829 43.801 0.028 RESID 51 (D): H 8.984 8.984 8.123 0.861 RESID 52 (L): N 120.943 120.943 121.792 -0.849 RESID 52 (L): C 173.045 173.045 174.603 -1.558 RESID 52 (L): CA 52.871 52.871 53.739 -0.869 RESID 52 (L): CB 44.253 44.253 46.004 -1.751 RESID 52 (L): H 9.081 9.081 8.670 0.411 RESID 53 (L): N 123.027 123.027 124.919 -1.892 RESID 53 (L): C 173.750 173.750 175.115 -1.365 RESID 53 (L): CA 52.333 52.333 53.548 -1.215 RESID 53 (L): CB 45.008 45.008 45.616 -0.608 RESID 53 (L): H 9.146 9.146 9.158 -0.012 RESID 54 (I): N 126.562 126.562 127.566 -1.004 RESID 54 (I): C 175.132 175.132 175.092 0.040 RESID 54 (I): CA 58.598 58.598 60.204 -1.606 RESID 54 (I): CB 38.561 38.561 40.130 -1.569 RESID 54 (I): H 9.440 9.440 9.076 0.364 RESID 55 (I): N 126.879 126.879 128.456 -1.577 RESID 55 (I): C 175.655 175.655 175.276 0.379 RESID 55 (I): CA 57.561 57.561 60.433 -2.872 RESID 55 (I): CB 34.306 34.306 39.790 -5.484 RESID 55 (I): H 9.381 9.381 8.637 0.744 RESID 56 (V): N 128.936 128.936 124.846 4.090 RESID 56 (V): C 176.389 176.389 174.646 1.743 RESID 56 (V): CA 58.630 58.630 58.543 0.087 RESID 56 (V): CB 32.784 32.784 33.025 -0.241 RESID 56 (V): H 9.227 9.227 8.839 0.388 RESID 58 (E): N 112.423 112.423 119.337 -6.914 RESID 58 (E): C 175.946 175.946 176.634 -0.688 RESID 58 (E): CA 54.300 54.300 55.383 -1.083 RESID 58 (E): CB 32.097 32.097 31.167 0.930 RESID 58 (E): H 6.685 6.685 7.959 -1.274 RESID 59 (K): N 125.293 125.293 121.225 4.068 RESID 59 (K): C 179.248 179.248 176.105 3.143 RESID 59 (K): CA 59.774 59.774 57.499 2.275 RESID 59 (K): CB 31.077 31.077 32.309 -1.232 RESID 59 (K): H 9.108 9.108 8.620 0.488 RESID 60 (K): N 117.408 117.408 118.811 -1.403 RESID 60 (K): C 177.198 177.198 177.695 -0.497 RESID 60 (K): CA 58.213 58.213 57.018 1.195 RESID 60 (K): CB 30.583 30.583 32.944 -2.361 RESID 60 (K): H 9.102 9.102 7.620 1.482 RESID 61 (L): N 114.779 114.779 121.475 -6.696 RESID 61 (L): C 178.790 178.790 178.682 0.108 RESID 61 (L): CA 55.024 55.024 57.644 -2.620 RESID 61 (L): CB 40.864 40.864 41.524 -0.660 RESID 61 (L): H 7.455 7.455 8.394 -0.939 RESID 62 (L): N 119.629 119.629 117.864 1.765 RESID 62 (L): C 177.762 177.762 177.239 0.523 RESID 62 (L): CA 58.198 58.198 57.693 0.505 RESID 62 (L): CB 40.731 40.731 41.856 -1.125 RESID 62 (L): H 7.714 7.714 7.550 0.164 RESID 63 (K): N 112.921 112.921 114.557 -1.636 RESID 63 (K): C 175.386 175.386 177.704 -2.318 RESID 63 (K): CA 57.356 57.356 56.429 0.927 RESID 63 (K): CB 30.963 30.963 33.029 -2.066 RESID 63 (K): H 7.751 7.751 8.151 -0.400 RESID 64 (H): N 112.468 112.468 117.667 -5.199 RESID 64 (H): C 176.081 176.081 176.762 -0.681 RESID 64 (H): CA 55.769 55.769 59.033 -3.264 RESID 64 (H): CB 32.370 32.370 31.220 1.150 RESID 64 (H): H 7.697 7.697 7.668 0.029 RESID 65 (V): N 117.499 117.499 118.652 -1.153 RESID 65 (V): C 174.301 174.301 177.105 -2.804 RESID 65 (V): CA 66.330 66.330 64.476 1.854 RESID 65 (V): CB 29.360 29.360 31.082 -1.722 RESID 65 (V): H 6.917 6.917 7.209 -0.292 RESID 66 (L): N 113.873 113.873 118.467 -4.594 RESID 66 (L): CA 57.850 57.850 58.145 -0.296 RESID 66 (L): CB 36.058 36.058 39.519 -3.461 RESID 66 (L): H 9.102 9.102 7.829 1.273 RESID 68 (N): N 110.792 110.792 115.819 -5.027 RESID 68 (N): C 174.877 174.877 173.413 1.464 RESID 68 (N): CA 50.815 50.815 52.405 -1.590 RESID 68 (N): CB 40.311 40.311 41.714 -1.403 RESID 68 (N): H 7.234 7.234 8.305 -1.071 RESID 69 (I): N 122.348 122.348 124.678 -2.330 RESID 69 (I): CA 59.912 59.912 60.102 -0.191 RESID 69 (I): CB 38.038 38.038 40.589 -2.550 RESID 69 (I): H 7.428 7.428 8.658 -1.230 RESID 70 (R): N 125.701 125.701 127.422 -1.721 RESID 70 (R): C 174.596 174.596 173.222 1.374 RESID 70 (R): CA 53.161 53.161 54.414 -1.253 RESID 70 (R): CB 32.453 32.453 33.597 -1.144 RESID 70 (R): H 9.083 9.083 9.015 0.068 RESID 71 (I): N 118.496 118.496 120.413 -1.917 RESID 71 (I): C 175.625 175.625 174.511 1.114 RESID 71 (I): CA 59.776 59.776 59.554 0.222 RESID 71 (I): CB 37.967 37.967 41.243 -3.276 RESID 71 (I): H 7.864 7.864 7.855 0.009 RESID 72 (K): N 127.423 127.423 129.450 -2.027 RESID 72 (K): C 177.659 177.659 177.129 0.530 RESID 72 (K): CA 57.428 57.428 57.313 0.115 RESID 72 (K): CB 31.374 31.374 32.803 -1.429 RESID 72 (K): H 8.720 8.720 8.967 -0.247 RESID 73 (G): N 112.604 112.604 111.517 1.087 RESID 73 (G): C 173.729 173.729 174.037 -0.308 RESID 73 (G): CA 45.831 45.831 45.249 0.582 RESID 73 (G): H 8.930 8.930 8.793 0.137 RESID 74 (L): N 119.538 119.538 120.295 -0.757 RESID 74 (L): C 175.802 175.802 175.651 0.151 RESID 74 (L): CA 53.661 53.661 53.685 -0.024 RESID 74 (L): CB 44.053 44.053 44.540 -0.487 RESID 74 (L): H 7.547 7.547 7.760 -0.213 RESID 75 (S): N 118.994 118.994 115.806 3.188 RESID 75 (S): C 173.111 173.111 172.900 0.211 RESID 75 (S): CA 57.696 57.696 57.919 -0.223 RESID 75 (S): CB 63.073 63.073 63.230 -0.157 RESID 75 (S): H 9.076 9.076 8.625 0.451 RESID 76 (F): N 117.802 117.802 121.089 -3.287 RESID 76 (F): C 173.564 173.564 174.784 -1.220 RESID 76 (F): CA 55.409 55.409 56.211 -0.802 RESID 76 (F): CB 41.843 41.843 43.020 -1.177 RESID 76 (F): H 8.119 8.119 7.628 0.491 RESID 77 (S): N 113.918 113.918 117.404 -3.486 RESID 77 (S): C 173.194 173.194 173.459 -0.265 RESID 77 (S): CA 55.999 55.999 57.202 -1.203 RESID 77 (S): CB 65.218 65.218 65.281 -0.063 RESID 77 (S): H 8.989 8.989 8.713 0.276 RESID 78 (V): N 123.662 123.662 126.181 -2.519 RESID 78 (V): C 176.057 176.057 176.076 -0.019 RESID 78 (V): CA 62.091 62.091 62.613 -0.522 RESID 78 (V): CB 32.294 32.294 32.412 -0.118 RESID 78 (V): H 8.995 8.995 8.857 0.138 RESID 79 (K): N 129.417 129.417 128.633 0.784 RESID 79 (K): C 176.436 176.436 174.689 1.747 RESID 79 (K): CA 57.652 57.652 54.448 3.204 RESID 79 (K): CB 32.473 32.473 36.652 -4.179 RESID 79 (K): H 9.425 9.425 9.041 0.384 RESID 80 (V): N 108.616 108.616 122.392 -13.776 RESID 80 (V): CA 59.097 59.097 62.305 -3.208 RESID 80 (V): CB 34.082 34.082 32.934 1.148 RESID 80 (V): H 7.380 7.380 8.500 -1.120 RESID 81 (C): N 123.254 123.254 128.912 -5.658 RESID 81 (C): C 172.053 172.053 174.647 -2.594 RESID 81 (C): CA 59.739 59.739 57.813 1.926 RESID 81 (C): CB 27.332 27.332 29.494 -2.163 RESID 81 (C): H 9.759 9.759 8.670 1.089 RESID 82 (G): N 118.450 118.450 115.870 2.580 RESID 82 (G): C 171.814 171.814 174.812 -2.998 RESID 82 (G): CA 44.353 44.353 46.743 -2.390 RESID 82 (G): H 8.537 8.537 8.909 -0.372 RESID 83 (E): N 113.964 113.964 121.611 -7.647 RESID 83 (E): C 179.320 179.320 177.655 1.665 RESID 83 (E): CA 57.675 57.675 58.224 -0.549 RESID 83 (E): CB 29.907 29.907 29.742 0.165 RESID 83 (E): H 8.473 8.473 8.720 -0.247 RESID 84 (R): N 117.544 117.544 117.286 0.258 RESID 84 (R): C 177.252 177.252 176.110 1.142 RESID 84 (R): CA 54.504 54.504 55.523 -1.019 RESID 84 (R): CB 31.546 31.546 31.011 0.535 RESID 84 (R): H 9.760 9.760 8.188 1.572 RESID 85 (K): N 124.160 124.160 121.916 2.244 RESID 85 (K): C 173.379 173.379 175.514 -2.135 RESID 85 (K): CA 55.232 55.232 57.288 -2.056 RESID 85 (K): CB 34.212 34.212 33.926 0.286 RESID 85 (K): H 8.494 8.494 8.287 0.207 RESID 86 (C): N 126.472 126.472 118.227 8.245 RESID 86 (C): C 171.935 171.935 173.227 -1.292 RESID 86 (C): CA 55.878 55.878 57.888 -2.010 RESID 86 (C): CB 30.304 30.304 28.397 1.907 RESID 86 (C): H 9.221 9.221 8.380 0.841 RESID 87 (V): N 126.426 126.426 124.804 1.622 RESID 87 (V): C 173.760 173.760 173.820 -0.060 RESID 87 (V): CA 61.333 61.333 60.504 0.829 RESID 87 (V): CB 33.338 33.338 34.868 -1.530 RESID 87 (V): H 8.623 8.623 8.968 -0.345 RESID 88 (L): N 125.701 125.701 126.746 -1.045 RESID 88 (L): C 175.424 175.424 175.285 0.139 RESID 88 (L): CA 52.085 52.085 53.574 -1.489 RESID 88 (L): CB 44.544 44.544 46.854 -2.310 RESID 88 (L): H 9.592 9.592 9.128 0.464 RESID 89 (F): N 118.314 118.314 122.678 -4.364 RESID 89 (F): C 177.068 177.068 175.941 1.127 RESID 89 (F): CA 55.875 55.875 56.603 -0.728 RESID 89 (F): CB 38.837 38.837 39.278 -0.441 RESID 89 (F): H 8.979 8.979 8.960 0.019 RESID 90 (I): N 119.039 119.039 119.767 -0.728 RESID 90 (I): C 173.692 173.692 175.342 -1.650 RESID 90 (I): CA 58.672 58.672 59.904 -1.232 RESID 90 (I): CB 40.183 40.183 39.565 0.618 RESID 90 (I): H 9.447 9.447 8.522 0.925 RESID 91 (E): N 122.801 122.801 125.883 -3.082 RESID 91 (E): C 175.565 175.565 175.356 0.209 RESID 91 (E): CA 54.465 54.465 55.203 -0.738 RESID 91 (E): CB 29.662 29.662 31.625 -1.963 RESID 91 (E): H 8.360 8.360 8.641 -0.281 RESID 92 (W): N 126.018 126.018 120.757 5.261 RESID 92 (W): C 175.070 175.070 175.064 0.006 RESID 92 (W): CA 56.190 56.190 56.397 -0.207 RESID 92 (W): CB 30.582 30.582 31.209 -0.627 RESID 92 (W): H 9.425 9.425 8.304 1.121 RESID 93 (E): N 126.381 126.381 120.857 5.524 RESID 93 (E): C 175.637 175.637 175.722 -0.085 RESID 93 (E): CA 56.769 56.769 57.755 -0.986 RESID 93 (E): CB 25.944 25.944 28.101 -2.157 RESID 93 (E): H 8.914 8.914 9.219 -0.305 RESID 94 (K): N 107.891 107.891 112.375 -4.484 RESID 94 (K): C 175.359 175.359 175.645 -0.286 RESID 94 (K): CA 57.429 57.429 57.094 0.335 RESID 94 (K): CB 28.642 28.642 31.056 -2.414 RESID 94 (K): H 8.634 8.634 8.489 0.145 RESID 95 (K): N 120.490 120.490 118.961 1.529 RESID 95 (K): C 174.369 174.369 174.309 0.060 RESID 95 (K): CA 54.353 54.353 54.882 -0.529 RESID 95 (K): CB 34.463 34.463 35.305 -0.842 RESID 95 (K): H 7.924 7.924 7.606 0.318 RESID 96 (T): N 115.278 115.278 114.053 1.225 RESID 96 (T): C 174.317 174.317 173.324 0.993 RESID 96 (T): CA 61.203 61.203 60.734 0.469 RESID 96 (T): CB 69.348 69.348 69.696 -0.348 RESID 96 (T): H 7.967 7.967 7.762 0.205 RESID 97 (Y): N 123.254 123.254 125.891 -2.637 RESID 97 (Y): C 173.320 173.320 174.638 -1.318 RESID 97 (Y): CA 55.884 55.884 56.174 -0.290 RESID 97 (Y): CB 41.136 41.136 40.920 0.216 RESID 97 (Y): H 9.232 9.232 9.020 0.212 RESID 98 (Q): N 122.574 122.574 119.013 3.561 RESID 98 (Q): C 172.781 172.781 174.269 -1.488 RESID 98 (Q): CA 55.171 55.171 54.895 0.276 RESID 98 (Q): CB 28.399 28.399 31.123 -2.724 RESID 98 (Q): H 9.000 9.000 8.791 0.209 RESID 99 (L): N 130.218 130.218 125.381 4.837 RESID 99 (L): C 172.806 172.806 174.165 -1.359 RESID 99 (L): CA 52.050 52.050 53.352 -1.302 RESID 99 (L): CB 44.752 44.752 45.568 -0.816 RESID 99 (L): H 9.246 9.246 9.097 0.149 RESID 100 (D): N 124.931 124.931 127.230 -2.299 RESID 100 (D): C 172.626 172.626 174.696 -2.070 RESID 100 (D): CA 50.430 50.430 53.335 -2.905 RESID 100 (D): CB 37.328 37.328 43.175 -5.847 RESID 100 (D): H 9.253 9.253 8.442 0.811 RESID 101 (L): N 119.402 119.402 119.888 -0.486 RESID 101 (L): C 173.869 173.869 174.288 -0.419 RESID 101 (L): CA 51.655 51.655 52.930 -1.275 RESID 101 (L): CB 44.166 44.166 43.778 0.388 RESID 101 (L): H 8.726 8.726 7.626 1.100 RESID 102 (F): N 117.952 117.952 117.816 0.136 RESID 102 (F): C 175.853 175.853 175.173 0.680 RESID 102 (F): CA 53.282 53.282 56.791 -3.509 RESID 102 (F): CB 41.824 41.824 41.909 -0.085 RESID 102 (F): H 8.236 8.236 9.027 -0.791 RESID 103 (T): N 106.853 106.853 119.017 -12.164 RESID 103 (T): C 175.154 175.154 174.343 0.811 RESID 103 (T): CA 57.685 57.685 60.505 -2.820 RESID 103 (T): CB 71.037 71.037 69.570 1.467 RESID 103 (T): H 7.917 7.917 8.668 -0.751 RESID 104 (A): N 122.348 122.348 127.975 -5.627 RESID 104 (A): C 175.947 175.947 174.730 1.217 RESID 104 (A): CA 49.807 49.807 50.620 -0.813 RESID 104 (A): CB 22.428 22.428 22.172 0.256 RESID 104 (A): H 8.930 8.930 8.793 0.137 RESID 105 (L): N 119.855 119.855 119.183 0.672 RESID 105 (L): C 179.628 179.628 179.067 0.561 RESID 105 (L): CA 53.123 53.123 54.380 -1.258 RESID 105 (L): CB 41.334 41.334 43.175 -1.841 RESID 105 (L): H 8.316 8.316 9.423 -1.107 RESID 106 (A): N 123.662 123.662 124.202 -0.540 RESID 106 (A): C 181.056 181.056 177.814 3.242 RESID 106 (A): CA 56.349 56.349 55.088 1.261 RESID 106 (A): CB 17.315 17.315 18.642 -1.327 RESID 106 (A): H 8.306 8.306 8.469 -0.163 RESID 107 (E): N 114.825 114.825 114.643 0.182 RESID 107 (E): C 177.854 177.854 176.960 0.894 RESID 107 (E): CA 58.386 58.386 57.776 0.610 RESID 107 (E): CB 27.844 27.844 29.071 -1.227 RESID 107 (E): H 9.754 9.754 8.645 1.109 RESID 108 (E): N 115.097 115.097 119.175 -4.078 RESID 108 (E): C 178.001 178.001 177.769 0.232 RESID 108 (E): CA 54.926 54.926 57.044 -2.118 RESID 108 (E): CB 30.001 30.001 29.778 0.223 RESID 108 (E): H 7.859 7.859 7.720 0.139 RESID 109 (K): N 118.360 118.360 121.599 -3.239 RESID 109 (K): C 172.691 172.691 175.945 -3.254 RESID 109 (K): CA 62.902 62.902 61.502 1.400 RESID 109 (K): CB 30.541 30.541 30.878 -0.337 RESID 109 (K): H 7.660 7.660 7.550 0.110 RESID 111 (Y): N 114.054 114.054 118.222 -4.168 RESID 111 (Y): C 179.764 179.764 178.141 1.623 RESID 111 (Y): CA 58.998 58.998 60.812 -1.814 RESID 111 (Y): CB 35.956 35.956 37.352 -1.396 RESID 111 (Y): H 6.583 6.583 8.399 -1.816 RESID 112 (A): N 124.749 124.749 123.184 1.565 RESID 112 (A): C 179.430 179.430 179.199 0.231 RESID 112 (A): CA 54.969 54.969 53.998 0.971 RESID 112 (A): CB 18.812 18.812 19.109 -0.297 RESID 112 (A): H 8.753 8.753 8.576 0.177 RESID 113 (I): N 119.130 119.130 119.757 -0.627 RESID 113 (I): C 178.646 178.646 177.875 0.771 RESID 113 (I): CA 66.401 66.401 63.143 3.258 RESID 113 (I): CB 37.237 37.237 36.461 0.776 RESID 113 (I): H 8.946 8.946 8.345 0.601 RESID 114 (F): N 121.758 121.758 119.692 2.066 RESID 114 (F): C 177.954 177.954 177.271 0.683 RESID 114 (F): CA 59.777 59.777 61.531 -1.754 RESID 114 (F): CB 39.064 39.064 38.928 0.136 RESID 114 (F): H 7.940 7.940 8.103 -0.163 RESID 115 (H): N 116.547 116.547 117.359 -0.812 RESID 115 (H): C 176.161 176.161 176.384 -0.223 RESID 115 (H): CA 59.119 59.119 58.573 0.546 RESID 115 (H): CB 31.067 31.067 29.711 1.356 RESID 115 (H): H 7.767 7.767 7.701 0.066 RESID 116 (F): N 109.387 109.387 116.878 -7.491 RESID 116 (F): C 177.282 177.282 176.264 1.018 RESID 116 (F): CA 61.434 61.434 60.019 1.415 RESID 116 (F): CB 37.255 37.255 40.029 -2.774 RESID 116 (F): H 8.989 8.989 7.728 1.261 RESID 117 (T): N 116.864 116.864 113.660 3.204 RESID 117 (T): C 172.889 172.889 174.239 -1.350 RESID 117 (T): CA 66.997 66.997 62.309 4.688 RESID 117 (T): CB 67.948 67.948 69.539 -1.591 RESID 117 (T): H 7.988 7.988 7.628 0.360 RESID 118 (G): N 103.320 103.320 109.467 -6.147 RESID 118 (G): C 176.912 176.912 171.532 5.380 RESID 118 (G): CA 44.182 44.182 42.374 1.808 RESID 118 (G): H 6.550 6.550 7.195 -0.645 RESID 120 (V): N 120.671 120.671 127.342 -6.671 RESID 120 (V): C 176.283 176.283 177.279 -0.996 RESID 120 (V): CA 66.940 66.940 66.630 0.310 RESID 120 (V): CB 29.852 29.852 32.010 -2.158 RESID 120 (V): H 8.408 8.408 8.579 -0.171 RESID 121 (S): N 111.789 111.789 114.985 -3.196 RESID 121 (S): C 175.658 175.658 176.642 -0.984 RESID 121 (S): CA 60.814 60.814 61.635 -0.821 RESID 121 (S): CB 60.253 60.253 61.890 -1.637 RESID 121 (S): H 8.290 8.290 8.305 -0.015 RESID 122 (Y): N 123.254 123.254 123.750 -0.496 RESID 122 (Y): C 174.611 174.611 178.119 -3.508 RESID 122 (Y): CA 58.546 58.546 61.201 -2.655 RESID 122 (Y): CB 38.139 38.139 38.147 -0.007 RESID 122 (Y): H 6.303 6.303 8.119 -1.816 RESID 123 (L): N 114.825 114.825 119.794 -4.969 RESID 123 (L): C 178.891 178.891 179.311 -0.420 RESID 123 (L): CA 56.779 56.779 58.228 -1.449 RESID 123 (L): CB 40.638 40.638 40.889 -0.251 RESID 123 (L): H 6.965 6.965 8.211 -1.246 RESID 124 (I): N 114.915 114.915 118.714 -3.799 RESID 124 (I): C 177.187 177.187 177.844 -0.657 RESID 124 (I): CA 64.431 64.431 65.427 -0.996 RESID 124 (I): CB 36.555 36.555 37.482 -0.927 RESID 124 (I): H 7.531 7.531 8.261 -0.730 RESID 125 (R): N 115.278 115.278 119.750 -4.472 RESID 125 (R): C 178.473 178.473 178.763 -0.290 RESID 125 (R): CA 58.459 58.459 58.728 -0.269 RESID 125 (R): CB 27.079 27.079 29.369 -2.290 RESID 125 (R): H 6.809 6.809 7.897 -1.088 RESID 126 (I): N 124.160 124.160 119.025 5.135 RESID 126 (I): C 178.172 178.172 177.504 0.668 RESID 126 (I): CA 60.927 60.927 62.615 -1.688 RESID 126 (I): CB 34.466 34.466 37.162 -2.696 RESID 126 (I): H 7.408 7.408 7.803 -0.395 RESID 127 (R): N 117.136 117.136 120.709 -3.573 RESID 127 (R): C 179.227 179.227 178.434 0.793 RESID 127 (R): CA 60.216 60.216 59.491 0.725 RESID 127 (R): CB 27.789 27.789 29.349 -1.560 RESID 127 (R): H 8.230 8.230 7.769 0.461 RESID 128 (A): N 121.305 121.305 121.033 0.272 RESID 128 (A): C 179.933 179.933 178.985 0.948 RESID 128 (A): CA 54.706 54.706 55.328 -0.622 RESID 128 (A): CB 18.338 18.338 18.151 0.187 RESID 128 (A): H 8.666 8.666 7.799 0.867 RESID 129 (A): N 120.943 120.943 121.691 -0.748 RESID 129 (A): C 181.336 181.336 179.757 1.579 RESID 129 (A): CA 54.708 54.708 54.927 -0.219 RESID 129 (A): CB 16.860 16.860 18.273 -1.413 RESID 129 (A): H 7.837 7.837 7.471 0.366 RESID 130 (L): N 117.726 117.726 118.060 -0.334 RESID 130 (L): C 179.432 179.432 179.789 -0.357 RESID 130 (L): CA 57.176 57.176 58.135 -0.959 RESID 130 (L): CB 40.566 40.566 41.833 -1.266 RESID 130 (L): H 8.114 8.114 8.293 -0.179 RESID 131 (K): N 124.115 124.115 121.333 2.782 RESID 131 (K): C 181.452 181.452 179.546 1.906 RESID 131 (K): CA 58.886 58.886 58.910 -0.024 RESID 131 (K): CB 32.198 32.198 31.917 0.281 RESID 131 (K): H 8.849 8.849 8.189 0.660 RESID 132 (K): N 119.447 119.447 118.412 1.035 RESID 132 (K): C 177.607 177.607 177.725 -0.118 RESID 132 (K): CA 57.952 57.952 58.519 -0.567 RESID 132 (K): CB 31.425 31.425 31.820 -0.395 RESID 132 (K): H 7.778 7.778 8.251 -0.473 RESID 133 (K): N 116.638 116.638 114.986 1.652 RESID 133 (K): C 174.681 174.681 175.931 -1.250 RESID 133 (K): CA 55.078 55.078 55.327 -0.249 RESID 133 (K): CB 31.640 31.640 32.681 -1.042 RESID 133 (K): H 7.617 7.617 7.788 -0.171 RESID 134 (N): N 110.792 110.792 117.498 -6.706 RESID 134 (N): C 174.034 174.034 173.340 0.694 RESID 134 (N): CA 54.615 54.615 54.259 0.356 RESID 134 (N): CB 36.052 36.052 37.023 -0.971 RESID 134 (N): H 8.123 8.123 8.491 -0.368 RESID 135 (Y): N 115.867 115.867 117.436 -1.569 RESID 135 (Y): C 175.122 175.122 173.786 1.336 RESID 135 (Y): CA 56.752 56.752 56.802 -0.050 RESID 135 (Y): CB 41.916 41.916 43.155 -1.239 RESID 135 (Y): H 8.133 8.133 7.718 0.415 RESID 136 (K): N 119.870 119.870 121.883 -2.013 RESID 136 (K): C 174.324 174.324 173.976 0.348 RESID 136 (K): CA 55.181 55.181 54.743 0.438 RESID 136 (K): CB 34.073 34.073 36.717 -2.644 RESID 136 (K): H 9.234 9.234 8.837 0.397 RESID 137 (L): N 129.708 129.708 127.290 2.418 RESID 137 (L): C 173.798 173.798 174.618 -0.820 RESID 137 (L): CA 52.834 52.834 54.281 -1.446 RESID 137 (L): CB 44.983 44.983 44.108 0.876 RESID 137 (L): H 8.959 8.959 8.664 0.295 RESID 140 (Y): N 120.580 120.580 113.646 6.934 RESID 140 (Y): C 174.705 174.705 175.947 -1.242 RESID 140 (Y): CA 56.452 56.452 58.012 -1.560 RESID 140 (Y): CB 38.301 38.301 38.799 -0.498 RESID 140 (Y): H 8.962 8.962 7.486 1.476 RESID 141 (G): N 104.986 104.986 104.036 0.950 RESID 141 (G): C 181.854 181.854 171.954 9.900 RESID 141 (G): CA 44.122 44.122 44.630 -0.508 RESID 141 (G): H 7.555 7.555 7.443 0.112 RESID 142 (L): N 118.269 118.269 121.199 -2.930 RESID 142 (L): C 174.067 174.067 175.400 -1.333 RESID 142 (L): CA 52.502 52.502 53.200 -0.698 RESID 142 (L): CB 44.542 44.542 43.420 1.122 RESID 142 (L): H 7.794 7.794 8.391 -0.597 RESID 143 (F): N 122.076 122.076 125.169 -3.093 RESID 143 (F): C 175.199 175.199 175.150 0.049 RESID 143 (F): CA 56.032 56.032 57.482 -1.450 RESID 143 (F): CB 42.070 42.070 40.814 1.256 RESID 143 (F): H 9.522 9.522 9.618 -0.096 RESID 144 (K): N 121.305 121.305 124.799 -3.494 RESID 144 (K): C 176.917 176.917 175.839 1.078 RESID 144 (K): CA 55.356 55.356 54.302 1.054 RESID 144 (K): CB 33.679 33.679 33.275 0.404 RESID 144 (K): H 9.076 9.076 9.115 -0.039 RESID 145 (N): N 126.834 126.834 123.410 3.424 RESID 145 (N): C 175.070 175.070 175.770 -0.700 RESID 145 (N): CA 54.764 54.764 54.424 0.340 RESID 145 (N): CB 36.430 36.430 38.346 -1.916 RESID 145 (N): H 9.618 9.618 9.340 0.278 RESID 146 (Q): N 110.112 110.112 112.715 -2.603 RESID 146 (Q): C 175.198 175.198 175.059 0.139 RESID 146 (Q): CA 56.896 56.896 57.774 -0.878 RESID 146 (Q): CB 26.368 26.368 27.656 -1.288 RESID 146 (Q): H 9.140 9.140 8.905 0.235 RESID 147 (T): N 116.003 116.003 116.472 -0.469 RESID 147 (T): C 173.224 173.224 173.491 -0.267 RESID 147 (T): CA 61.450 61.450 61.155 0.295 RESID 147 (T): CB 70.285 70.285 69.259 1.026 RESID 147 (T): H 8.069 8.069 7.596 0.473 RESID 148 (L): N 129.281 129.281 130.720 -1.439 RESID 148 (L): C 176.703 176.703 175.488 1.215 RESID 148 (L): CA 55.466 55.466 54.884 0.582 RESID 148 (L): CB 41.725 41.725 43.105 -1.380 RESID 148 (L): H 8.831 8.831 8.908 -0.077 RESID 149 (V): N 130.189 130.189 126.996 3.193 RESID 149 (V): C 175.012 175.012 173.990 1.022 RESID 149 (V): CA 59.269 59.269 58.809 0.460 RESID 149 (V): CB 31.456 31.456 35.023 -3.567 RESID 149 (V): H 9.243 9.243 8.942 0.301 RESID 151 (L): N 123.481 123.481 115.387 8.094 RESID 151 (L): C 177.679 177.679 176.854 0.825 RESID 151 (L): CA 53.997 53.997 52.692 1.305 RESID 151 (L): CB 43.619 43.619 43.051 0.568 RESID 151 (L): H 8.080 8.080 8.053 0.027 RESID 152 (K): N 126.381 126.381 120.510 5.871 RESID 152 (K): C 175.115 175.115 175.140 -0.025 RESID 152 (K): CA 54.596 54.596 56.318 -1.722 RESID 152 (K): CB 29.065 29.065 32.262 -3.197 RESID 152 (K): H 9.112 9.112 8.619 0.493 RESID 153 (I): N 113.737 113.737 116.198 -2.461 RESID 153 (I): C 175.748 175.748 173.523 2.225 RESID 153 (I): CA 58.389 58.389 59.638 -1.249 RESID 153 (I): CB 41.803 41.803 40.685 1.118 RESID 153 (I): H 7.304 7.304 7.554 -0.250 RESID 154 (T): N 110.656 110.656 113.661 -3.005 RESID 154 (T): C 174.864 174.864 173.785 1.079 RESID 154 (T): CA 62.141 62.141 61.799 0.342 RESID 154 (T): CB 70.413 70.413 71.010 -0.597 RESID 154 (T): H 9.382 9.382 8.564 0.818 RESID 155 (T): N 110.746 110.746 118.073 -7.327 RESID 155 (T): C 174.718 174.718 174.720 -0.002 RESID 155 (T): CA 58.785 58.785 61.163 -2.378 RESID 155 (T): CB 72.277 72.277 70.882 1.395 RESID 155 (T): H 7.746 7.746 7.502 0.244 RESID 156 (E): N 122.302 122.302 124.042 -1.740 RESID 156 (E): C 177.289 177.289 178.031 -0.742 RESID 156 (E): CA 58.824 58.824 60.708 -1.884 RESID 156 (E): CB 28.381 28.381 29.117 -0.736 RESID 156 (E): H 9.490 9.490 9.087 0.403 RESID 157 (K): N 118.905 118.905 117.140 1.765 RESID 157 (K): C 178.241 178.241 178.864 -0.623 RESID 157 (K): CA 59.765 59.765 58.560 1.205 RESID 157 (K): CB 31.278 31.278 31.777 -0.499 RESID 157 (K): H 8.329 8.329 8.487 -0.158 RESID 158 (E): N 116.230 116.230 120.968 -4.738 RESID 158 (E): C 178.988 178.988 178.620 0.368 RESID 158 (E): CA 58.256 58.256 59.376 -1.119 RESID 158 (E): CB 29.058 29.058 29.426 -0.368 RESID 158 (E): H 7.611 7.611 7.772 -0.161 RESID 159 (L): N 118.978 118.978 120.794 -1.816 RESID 159 (L): C 176.347 176.347 178.020 -1.673 RESID 159 (L): CA 53.239 53.239 58.574 -5.335 RESID 159 (L): CB 39.543 39.543 41.873 -2.330 RESID 159 (L): H 7.704 7.704 8.264 -0.560 RESID 160 (I): N 117.227 117.227 114.689 2.538 RESID 160 (I): C 177.219 177.219 177.656 -0.437 RESID 160 (I): CA 65.615 65.615 64.966 0.649 RESID 160 (I): CB 37.557 37.557 37.057 0.500 RESID 160 (I): H 7.886 7.886 7.416 0.470 RESID 161 (K): N 115.912 115.912 120.180 -4.268 RESID 161 (K): C 180.990 180.990 179.195 1.795 RESID 161 (K): CA 58.631 58.631 58.462 0.169 RESID 161 (K): CB 30.748 30.748 31.689 -0.941 RESID 161 (K): H 7.536 7.536 7.604 -0.068 RESID 162 (E): N 120.852 120.852 119.354 1.498 RESID 162 (E): C 178.793 178.793 178.383 0.410 RESID 162 (E): CA 57.982 57.982 58.796 -0.814 RESID 162 (E): CB 27.792 27.792 29.799 -2.006 RESID 162 (E): H 8.392 8.392 8.041 0.351 RESID 163 (L): N 115.912 115.912 116.787 -0.875 RESID 163 (L): C 176.370 176.370 176.614 -0.244 RESID 163 (L): CA 55.094 55.094 55.468 -0.374 RESID 163 (L): CB 41.174 41.174 42.889 -1.714 RESID 163 (L): H 8.031 8.031 7.870 0.161 RESID 164 (G): N 103.160 103.160 105.127 -1.967 RESID 164 (G): C 174.240 174.240 173.703 0.537 RESID 164 (G): CA 44.302 44.302 44.900 -0.598 RESID 164 (G): H 7.625 7.625 7.788 -0.163 RESID 165 (F): N 117.952 117.952 117.986 -0.034 RESID 165 (F): C 174.556 174.556 174.438 0.118 RESID 165 (F): CA 55.465 55.465 56.939 -1.474 RESID 165 (F): CB 40.762 40.762 41.753 -0.991 RESID 165 (F): H 7.283 7.283 8.259 -0.976 RESID 166 (T): N 118.178 118.178 113.753 4.425 RESID 166 (T): C 175.306 175.306 173.653 1.653 RESID 166 (T): CA 63.466 63.466 59.606 3.860 RESID 166 (T): CB 68.721 68.721 71.007 -2.286 RESID 166 (T): H 9.678 9.678 8.411 1.267 RESID 167 (Y): N 128.239 128.239 121.880 6.359 RESID 167 (Y): C 173.297 173.297 174.998 -1.701 RESID 167 (Y): CA 60.412 60.412 58.572 1.840 RESID 167 (Y): CB 36.722 36.722 39.774 -3.052 RESID 167 (Y): H 9.264 9.264 8.617 0.647 RESID 168 (R): N 126.789 126.789 124.959 1.830 RESID 168 (R): C 175.297 175.297 174.585 0.712 RESID 168 (R): CA 52.765 52.765 54.052 -1.287 RESID 168 (R): CB 31.326 31.326 33.502 -2.176 RESID 168 (R): H 7.030 7.030 8.444 -1.414 RESID 169 (I): N 119.221 119.221 117.362 1.859 RESID 169 (I): C 174.522 174.522 175.100 -0.578 RESID 169 (I): CA 60.279 60.279 57.392 2.887 RESID 169 (I): CB 34.647 34.647 39.856 -5.209 RESID 169 (I): H 8.349 8.349 8.467 -0.118 RESID 171 (K): N 111.335 111.335 117.606 -6.271 RESID 171 (K): C 176.638 176.638 178.117 -1.479 RESID 171 (K): CA 57.538 57.538 59.123 -1.585 RESID 171 (K): CB 31.967 31.967 31.679 0.288 RESID 171 (K): H 8.198 8.198 8.514 -0.316 RESID 172 (K): N 116.411 116.411 117.189 -0.778 RESID 172 (K): C 175.331 175.331 176.270 -0.939 RESID 172 (K): CA 54.001 54.001 55.575 -1.574 RESID 172 (K): CB 31.818 31.818 33.526 -1.708 RESID 172 (K): H 7.843 7.843 7.411 0.432 RESID 173 (R): N 120.490 120.490 118.769 1.721 RESID 173 (R): C 172.830 172.830 174.486 -1.656 RESID 173 (R): CA 57.175 57.175 57.158 0.017 RESID 173 (R): CB 28.829 28.829 28.489 0.340 RESID 173 (R): H 6.917 6.917 7.837 -0.920 N HA C CA CB H RESID 3 (T): 0.070 ----- -0.114 -0.157 -0.324 0.494 RESID 4 (L): -2.117 ----- 0.016 0.213 -2.395 -0.185 RESID 5 (I): -0.904 ----- 0.601 -0.952 -0.203 0.127 RESID 6 (Q): -0.182 ----- 0.319 -0.724 0.053 0.116 RESID 7 (G): 0.271 ----- -1.868 -0.146 ----- 0.664 RESID 8 (K): -1.499 ----- 1.178 1.924 -1.031 1.258 RESID 9 (K): -1.561 ----- ----- -0.471 -0.925 0.125 RESID 10 (I): 3.692 ----- 0.333 -0.248 -0.942 -0.259 RESID 11 (V): -1.890 ----- -1.646 1.449 -0.300 0.449 RESID 12 (N): -1.744 ----- 0.297 -0.476 -1.201 0.299 RESID 13 (H): -0.597 ----- -0.743 -0.014 -0.544 0.079 RESID 14 (L): -4.902 ----- 0.298 -1.520 -0.396 -0.695 RESID 15 (R): -2.266 ----- -1.327 0.565 -1.237 -0.035 RESID 16 (S): -4.311 ----- 0.624 -2.543 -0.986 -0.900 RESID 17 (R): 0.860 ----- -1.833 1.778 1.486 0.267 RESID 18 (L): 0.659 ----- 0.833 -0.885 0.020 1.120 RESID 19 (A): 2.843 ----- -1.294 -0.842 0.868 0.835 RESID 20 (F): -2.578 ----- -0.711 -0.049 -0.395 0.041 RESID 21 (E): 1.749 ----- -0.139 -0.044 -3.345 -1.162 RESID 22 (Y): 6.077 ----- 0.082 -3.028 0.266 0.443 RESID 23 (N): 0.845 ----- 0.331 -1.107 -1.641 -0.003 RESID 24 (G): -1.149 ----- -0.584 -0.107 ----- 0.284 RESID 25 (Q): -2.389 ----- -1.716 -1.345 1.264 -0.536 RESID 26 (L): -2.696 ----- -0.691 -1.155 -1.581 -0.111 RESID 27 (I): 4.900 ----- 0.937 0.639 -2.440 -0.031 RESID 28 (K): -1.920 ----- 1.271 1.200 -1.621 0.075 RESID 29 (I): 10.645 ----- 2.183 0.612 -3.691 0.376 RESID 30 (L): 8.183 ----- 1.055 1.108 -4.071 0.774 RESID 31 (S): 1.623 ----- 1.666 -0.626 -0.951 0.341 RESID 32 (K): -4.000 ----- 0.430 0.252 -0.528 -0.010 RESID 33 (N): 2.854 ----- -1.543 -1.155 -3.570 -0.121 RESID 34 (I): -2.428 ----- 1.438 -0.593 -3.061 -0.534 RESID 35 (V): 1.466 ----- 1.337 -0.643 -0.698 0.529 RESID 36 (A): -3.051 ----- 0.288 1.512 -0.977 0.293 RESID 37 (V): -6.495 ----- -0.609 -0.141 -1.214 0.672 RESID 38 (G): 1.737 ----- -2.000 0.524 ----- 0.518 RESID 39 (S): -1.138 ----- -1.715 -2.191 -1.910 0.925 RESID 40 (L): -1.987 ----- 2.651 1.254 0.638 -0.845 RESID 41 (R): 4.614 ----- 0.036 1.711 -2.195 -0.626 RESID 42 (R): -6.222 ----- -2.859 0.556 -2.485 -0.553 RESID 43 (E): -3.033 ----- 0.740 -1.053 -1.771 -0.209 RESID 44 (E): 0.062 ----- -1.660 0.009 -2.393 -0.337 RESID 45 (K): -3.661 ----- 1.683 1.333 -1.326 -0.476 RESID 46 (M): -6.009 ----- -0.387 -2.099 0.185 0.293 RESID 47 (L): -4.517 ----- 1.038 -1.931 -0.163 1.131 RESID 48 (N): 0.425 ----- 0.495 1.280 -1.814 0.232 RESID 49 (D): 1.100 ----- 0.062 -1.913 -3.555 0.101 RESID 50 (V): 0.642 ----- -2.157 0.643 -1.276 0.379 RESID 51 (D): -1.348 ----- -1.467 -0.375 0.028 0.861 RESID 52 (L): -0.849 ----- -1.558 -0.869 -1.751 0.411 RESID 53 (L): -1.892 ----- -1.365 -1.215 -0.608 -0.012 RESID 54 (I): -1.004 ----- 0.040 -1.606 -1.569 0.364 RESID 55 (I): -1.577 ----- 0.379 -2.872 -5.484 0.744 RESID 56 (V): 4.090 ----- 1.743 0.087 -0.241 0.388 RESID 58 (E): -6.914 ----- -0.688 -1.083 0.930 -1.274 RESID 59 (K): 4.068 ----- 3.143 2.275 -1.232 0.488 RESID 60 (K): -1.403 ----- -0.497 1.195 -2.361 1.482 RESID 61 (L): -6.696 ----- 0.108 -2.620 -0.660 -0.939 RESID 62 (L): 1.765 ----- 0.523 0.505 -1.125 0.164 RESID 63 (K): -1.636 ----- -2.318 0.927 -2.066 -0.400 RESID 64 (H): -5.199 ----- -0.681 -3.264 1.150 0.029 RESID 65 (V): -1.153 ----- -2.804 1.854 -1.722 -0.292 RESID 66 (L): -4.594 ----- ----- -0.296 -3.461 1.273 RESID 68 (N): -5.027 ----- 1.464 -1.590 -1.403 -1.071 RESID 69 (I): -2.330 ----- ----- -0.191 -2.550 -1.230 RESID 70 (R): -1.721 ----- 1.374 -1.253 -1.144 0.068 RESID 71 (I): -1.917 ----- 1.114 0.222 -3.276 0.009 RESID 72 (K): -2.027 ----- 0.530 0.115 -1.429 -0.247 RESID 73 (G): 1.087 ----- -0.308 0.582 ----- 0.137 RESID 74 (L): -0.757 ----- 0.151 -0.024 -0.487 -0.213 RESID 75 (S): 3.188 ----- 0.211 -0.223 -0.157 0.451 RESID 76 (F): -3.287 ----- -1.220 -0.802 -1.177 0.491 RESID 77 (S): -3.486 ----- -0.265 -1.203 -0.063 0.276 RESID 78 (V): -2.519 ----- -0.019 -0.522 -0.118 0.138 RESID 79 (K): 0.784 ----- 1.747 3.204 -4.179 0.384 RESID 80 (V): -13.776 ----- ----- -3.208 1.148 -1.120 RESID 81 (C): -5.658 ----- -2.594 1.926 -2.163 1.089 RESID 82 (G): 2.580 ----- -2.998 -2.390 ----- -0.372 RESID 83 (E): -7.647 ----- 1.665 -0.549 0.165 -0.247 RESID 84 (R): 0.258 ----- 1.142 -1.019 0.535 1.572 RESID 85 (K): 2.244 ----- -2.135 -2.056 0.286 0.207 RESID 86 (C): 8.245 ----- -1.292 -2.010 1.907 0.841 RESID 87 (V): 1.622 ----- -0.060 0.829 -1.530 -0.345 RESID 88 (L): -1.045 ----- 0.139 -1.489 -2.310 0.464 RESID 89 (F): -4.364 ----- 1.127 -0.728 -0.441 0.019 RESID 90 (I): -0.728 ----- -1.650 -1.232 0.618 0.925 RESID 91 (E): -3.082 ----- 0.209 -0.738 -1.963 -0.281 RESID 92 (W): 5.261 ----- 0.006 -0.207 -0.627 1.121 RESID 93 (E): 5.524 ----- -0.085 -0.986 -2.157 -0.305 RESID 94 (K): -4.484 ----- -0.286 0.335 -2.414 0.145 RESID 95 (K): 1.529 ----- 0.060 -0.529 -0.842 0.318 RESID 96 (T): 1.225 ----- 0.993 0.469 -0.348 0.205 RESID 97 (Y): -2.637 ----- -1.318 -0.290 0.216 0.212 RESID 98 (Q): 3.561 ----- -1.488 0.276 -2.724 0.209 RESID 99 (L): 4.837 ----- -1.359 -1.302 -0.816 0.149 RESID 100 (D): -2.299 ----- -2.070 -2.905 -5.847 0.811 RESID 101 (L): -0.486 ----- -0.419 -1.275 0.388 1.100 RESID 102 (F): 0.136 ----- 0.680 -3.509 -0.085 -0.791 RESID 103 (T): -12.164 ----- 0.811 -2.820 1.467 -0.751 RESID 104 (A): -5.627 ----- 1.217 -0.813 0.256 0.137 RESID 105 (L): 0.672 ----- 0.561 -1.258 -1.841 -1.107 RESID 106 (A): -0.540 ----- 3.242 1.261 -1.327 -0.163 RESID 107 (E): 0.182 ----- 0.894 0.610 -1.227 1.109 RESID 108 (E): -4.078 ----- 0.232 -2.118 0.223 0.139 RESID 109 (K): -3.239 ----- -3.254 1.400 -0.337 0.110 RESID 111 (Y): -4.168 ----- 1.623 -1.814 -1.396 -1.816 RESID 112 (A): 1.565 ----- 0.231 0.971 -0.297 0.177 RESID 113 (I): -0.627 ----- 0.771 3.258 0.776 0.601 RESID 114 (F): 2.066 ----- 0.683 -1.754 0.136 -0.163 RESID 115 (H): -0.812 ----- -0.223 0.546 1.356 0.066 RESID 116 (F): -7.491 ----- 1.018 1.415 -2.774 1.261 RESID 117 (T): 3.204 ----- -1.350 4.688 -1.591 0.360 RESID 118 (G): -6.147 ----- 5.380 1.808 ----- -0.645 RESID 120 (V): -6.671 ----- -0.996 0.310 -2.158 -0.171 RESID 121 (S): -3.196 ----- -0.984 -0.821 -1.637 -0.015 RESID 122 (Y): -0.496 ----- -3.508 -2.655 -0.007 -1.816 RESID 123 (L): -4.969 ----- -0.420 -1.449 -0.251 -1.246 RESID 124 (I): -3.799 ----- -0.657 -0.996 -0.927 -0.730 RESID 125 (R): -4.472 ----- -0.290 -0.269 -2.290 -1.088 RESID 126 (I): 5.135 ----- 0.668 -1.688 -2.696 -0.395 RESID 127 (R): -3.573 ----- 0.793 0.725 -1.560 0.461 RESID 128 (A): 0.272 ----- 0.948 -0.622 0.187 0.867 RESID 129 (A): -0.748 ----- 1.579 -0.219 -1.413 0.366 RESID 130 (L): -0.334 ----- -0.357 -0.959 -1.266 -0.179 RESID 131 (K): 2.782 ----- 1.906 -0.024 0.281 0.660 RESID 132 (K): 1.035 ----- -0.118 -0.567 -0.395 -0.473 RESID 133 (K): 1.652 ----- -1.250 -0.249 -1.042 -0.171 RESID 134 (N): -6.706 ----- 0.694 0.356 -0.971 -0.368 RESID 135 (Y): -1.569 ----- 1.336 -0.050 -1.239 0.415 RESID 136 (K): -2.013 ----- 0.348 0.438 -2.644 0.397 RESID 137 (L): 2.418 ----- -0.820 -1.446 0.876 0.295 RESID 140 (Y): 6.934 ----- -1.242 -1.560 -0.498 1.476 RESID 141 (G): 0.950 ----- 9.900 -0.508 ----- 0.112 RESID 142 (L): -2.930 ----- -1.333 -0.698 1.122 -0.597 RESID 143 (F): -3.093 ----- 0.049 -1.450 1.256 -0.096 RESID 144 (K): -3.494 ----- 1.078 1.054 0.404 -0.039 RESID 145 (N): 3.424 ----- -0.700 0.340 -1.916 0.278 RESID 146 (Q): -2.603 ----- 0.139 -0.878 -1.288 0.235 RESID 147 (T): -0.469 ----- -0.267 0.295 1.026 0.473 RESID 148 (L): -1.439 ----- 1.215 0.582 -1.380 -0.077 RESID 149 (V): 3.193 ----- 1.022 0.460 -3.567 0.301 RESID 151 (L): 8.094 ----- 0.825 1.305 0.568 0.027 RESID 152 (K): 5.871 ----- -0.025 -1.722 -3.197 0.493 RESID 153 (I): -2.461 ----- 2.225 -1.249 1.118 -0.250 RESID 154 (T): -3.005 ----- 1.079 0.342 -0.597 0.818 RESID 155 (T): -7.327 ----- -0.002 -2.378 1.395 0.244 RESID 156 (E): -1.740 ----- -0.742 -1.884 -0.736 0.403 RESID 157 (K): 1.765 ----- -0.623 1.205 -0.499 -0.158 RESID 158 (E): -4.738 ----- 0.368 -1.119 -0.368 -0.161 RESID 159 (L): -1.816 ----- -1.673 -5.335 -2.330 -0.560 RESID 160 (I): 2.538 ----- -0.437 0.649 0.500 0.470 RESID 161 (K): -4.268 ----- 1.795 0.169 -0.941 -0.068 RESID 162 (E): 1.498 ----- 0.410 -0.814 -2.006 0.351 RESID 163 (L): -0.875 ----- -0.244 -0.374 -1.714 0.161 RESID 164 (G): -1.967 ----- 0.537 -0.598 ----- -0.163 RESID 165 (F): -0.034 ----- 0.118 -1.474 -0.991 -0.976 RESID 166 (T): 4.425 ----- 1.653 3.860 -2.286 1.267 RESID 167 (Y): 6.359 ----- -1.701 1.840 -3.052 0.647 RESID 168 (R): 1.830 ----- 0.712 -1.287 -2.176 -1.414 RESID 169 (I): 1.859 ----- -0.578 2.887 -5.209 -0.118 RESID 171 (K): -6.271 ----- -1.479 -1.585 0.288 -0.316 RESID 172 (K): -0.778 ----- -0.939 -1.574 -1.708 0.432 RESID 173 (R): 1.721 ----- -1.656 0.017 0.340 -0.920 DATA CS_STAT_INFO N RMS: 3.853 ppm Count: 164 Average Difference: 0.776 +/- 3.786 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: 1.542 ppm Count: 160 Average Difference: -0.030 +/- 1.547 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 164 Average Difference: 0.351 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 156 Average Difference: 1.065 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 164 Average Difference: -0.080 +/- 0.638 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 116.590 3.347 RESID 2 (L): C 175.307 175.307 175.507 -0.200 RESID 2 (L): CA 54.292 54.292 54.009 0.283 RESID 2 (L): CB 42.684 42.684 43.429 -0.745 RESID 2 (L): H 9.251 9.251 8.666 0.585 RESID 3 (T): N 111.335 111.335 109.229 2.106 RESID 3 (T): C 175.854 175.854 175.468 0.386 RESID 3 (T): CA 60.540 60.540 60.138 0.403 RESID 3 (T): CB 70.782 70.782 70.529 0.253 RESID 3 (T): H 8.677 8.677 8.124 0.553 RESID 4 (L): N 120.988 120.988 122.630 -1.642 RESID 4 (L): C 178.391 178.391 178.015 0.376 RESID 4 (L): CA 58.064 58.064 58.094 -0.031 RESID 4 (L): CB 39.261 39.261 42.095 -2.834 RESID 4 (L): H 7.746 7.746 8.731 -0.985 RESID 5 (I): N 114.236 114.236 113.993 0.243 RESID 5 (I): C 178.339 178.339 177.626 0.713 RESID 5 (I): CA 63.582 63.582 64.300 -0.718 RESID 5 (I): CB 36.799 36.799 37.161 -0.362 RESID 5 (I): H 7.821 7.821 7.546 0.275 RESID 6 (Q): N 120.399 120.399 120.756 -0.357 RESID 6 (Q): C 178.783 178.783 178.368 0.415 RESID 6 (Q): CA 58.220 58.220 58.738 -0.518 RESID 6 (Q): CB 28.115 28.115 28.048 0.067 RESID 6 (Q): H 7.810 7.810 7.880 -0.070 RESID 7 (G): N 106.277 106.277 106.004 0.273 RESID 7 (G): C 174.554 174.554 176.058 -1.504 RESID 7 (G): CA 46.934 46.934 47.130 -0.196 RESID 7 (G): H 8.733 8.733 7.985 0.748 RESID 8 (K): N 119.991 119.991 121.239 -1.248 RESID 8 (K): C 179.433 179.433 178.069 1.364 RESID 8 (K): CA 59.892 59.892 58.173 1.719 RESID 8 (K): CB 31.332 31.332 32.185 -0.854 RESID 8 (K): H 8.688 8.688 7.125 1.563 RESID 9 (K): N 119.175 119.175 120.429 -1.254 RESID 9 (K): CA 59.382 59.382 59.655 -0.273 RESID 9 (K): CB 31.435 31.435 32.181 -0.746 RESID 9 (K): H 8.015 8.015 7.724 0.291 RESID 10 (I): N 120.308 120.308 116.271 4.037 RESID 10 (I): C 177.766 177.766 177.692 0.074 RESID 10 (I): CA 64.676 64.676 64.652 0.024 RESID 10 (I): CB 36.313 36.313 37.443 -1.130 RESID 10 (I): H 7.967 7.967 7.935 0.032 RESID 11 (V): N 119.130 119.130 119.813 -0.683 RESID 11 (V): C 176.606 176.606 178.067 -1.461 RESID 11 (V): CA 67.640 67.640 66.834 0.806 RESID 11 (V): CB 30.209 30.209 30.915 -0.706 RESID 11 (V): H 8.128 8.128 7.663 0.465 RESID 12 (N): N 115.822 115.822 117.110 -1.288 RESID 12 (N): C 177.375 177.375 176.964 0.411 RESID 12 (N): CA 55.970 55.970 56.642 -0.672 RESID 12 (N): CB 37.563 37.563 38.893 -1.330 RESID 12 (N): H 8.203 8.203 7.727 0.476 RESID 13 (H): N 117.659 117.659 116.703 0.956 RESID 13 (H): C 177.287 177.287 176.929 0.358 RESID 13 (H): CA 58.687 58.687 57.239 1.448 RESID 13 (H): CB 30.021 30.021 30.258 -0.237 RESID 13 (H): H 7.861 7.861 8.099 -0.238 RESID 14 (L): N 115.595 115.595 118.449 -2.854 RESID 14 (L): C 179.092 179.092 177.630 1.462 RESID 14 (L): CA 56.641 56.641 55.806 0.835 RESID 14 (L): CB 41.020 41.020 42.874 -1.854 RESID 14 (L): H 8.376 8.376 8.373 0.003 RESID 15 (R): N 115.006 115.006 118.771 -3.765 RESID 15 (R): C 176.265 176.265 176.507 -0.242 RESID 15 (R): CA 59.884 59.884 58.560 1.324 RESID 15 (R): CB 29.072 29.072 29.956 -0.884 RESID 15 (R): H 8.074 8.074 8.198 -0.124 RESID 16 (S): N 107.778 107.778 112.777 -4.999 RESID 16 (S): C 176.009 176.009 174.405 1.604 RESID 16 (S): CA 57.244 57.244 59.442 -2.198 RESID 16 (S): CB 63.525 63.525 63.738 -0.213 RESID 16 (S): H 7.136 7.136 8.193 -1.057 RESID 17 (R): N 121.532 121.532 120.557 0.975 RESID 17 (R): C 174.482 174.482 175.613 -1.131 RESID 17 (R): CA 56.322 56.322 54.995 1.327 RESID 17 (R): CB 31.830 31.830 30.570 1.260 RESID 17 (R): H 7.913 7.913 7.822 0.091 RESID 18 (L): N 121.305 121.305 120.212 1.093 RESID 18 (L): C 176.283 176.283 175.907 0.376 RESID 18 (L): CA 54.698 54.698 55.218 -0.520 RESID 18 (L): CB 43.055 43.055 43.135 -0.080 RESID 18 (L): H 8.812 8.812 7.457 1.355 RESID 19 (A): N 125.293 125.293 121.644 3.649 RESID 19 (A): C 173.780 173.780 175.073 -1.293 RESID 19 (A): CA 50.802 50.802 51.723 -0.921 RESID 19 (A): CB 22.853 22.853 22.211 0.642 RESID 19 (A): H 8.790 8.790 8.106 0.684 RESID 20 (F): N 113.117 113.117 115.857 -2.740 RESID 20 (F): C 172.708 172.708 173.489 -0.781 RESID 20 (F): CA 55.598 55.598 55.936 -0.338 RESID 20 (F): CB 41.725 41.725 41.850 -0.125 RESID 20 (F): H 8.925 8.925 8.907 0.018 RESID 21 (E): N 121.532 121.532 120.141 1.391 RESID 21 (E): C 174.830 174.830 175.315 -0.485 RESID 21 (E): CA 54.963 54.963 55.901 -0.938 RESID 21 (E): CB 30.343 30.343 32.285 -1.942 RESID 21 (E): H 7.972 7.972 9.230 -1.258 RESID 22 (Y): N 125.339 125.339 120.056 5.283 RESID 22 (Y): C 174.864 174.864 174.524 0.340 RESID 22 (Y): CA 55.288 55.288 58.603 -3.315 RESID 22 (Y): CB 39.859 39.859 40.379 -0.520 RESID 22 (Y): H 9.016 9.016 8.552 0.464 RESID 23 (N): N 127.024 127.024 124.931 2.093 RESID 23 (N): C 175.410 175.410 175.596 -0.186 RESID 23 (N): CA 53.054 53.054 53.786 -0.732 RESID 23 (N): CB 36.261 36.261 37.986 -1.725 RESID 23 (N): H 9.181 9.181 9.147 0.034 RESID 24 (G): N 102.755 102.755 102.690 0.065 RESID 24 (G): C 173.626 173.626 174.657 -1.031 RESID 24 (G): CA 44.935 44.935 45.044 -0.109 RESID 24 (G): H 8.666 8.666 8.412 0.254 RESID 25 (Q): N 118.722 118.722 120.724 -2.002 RESID 25 (Q): C 173.657 173.657 174.837 -1.180 RESID 25 (Q): CA 53.233 53.233 54.602 -1.369 RESID 25 (Q): CB 30.805 30.805 30.869 -0.064 RESID 25 (Q): H 7.708 7.708 8.041 -0.333 RESID 26 (L): N 123.526 123.526 120.657 2.869 RESID 26 (L): C 175.842 175.842 176.249 -0.407 RESID 26 (L): CA 53.986 53.986 53.762 0.224 RESID 26 (L): CB 40.807 40.807 44.064 -3.257 RESID 26 (L): H 8.543 8.543 8.338 0.205 RESID 27 (I): N 129.462 129.462 123.903 5.559 RESID 27 (I): C 175.085 175.085 174.219 0.866 RESID 27 (I): CA 58.973 58.973 58.324 0.649 RESID 27 (I): CB 35.552 35.552 38.375 -2.823 RESID 27 (I): H 8.989 8.989 9.073 -0.084 RESID 28 (K): N 125.157 125.157 126.656 -1.499 RESID 28 (K): C 176.725 176.725 175.328 1.397 RESID 28 (K): CA 56.810 56.810 55.610 1.200 RESID 28 (K): CB 31.817 31.817 33.290 -1.473 RESID 28 (K): H 8.311 8.311 8.309 0.002 RESID 29 (I): N 125.565 125.565 116.580 8.985 RESID 29 (I): C 175.685 175.685 174.023 1.662 RESID 29 (I): CA 60.405 60.405 59.948 0.457 RESID 29 (I): CB 37.031 37.031 40.644 -3.613 RESID 29 (I): H 8.209 8.209 7.989 0.220 RESID 30 (L): N 127.831 127.831 120.429 7.402 RESID 30 (L): C 178.794 178.794 177.337 1.457 RESID 30 (L): CA 54.443 54.443 52.709 1.734 RESID 30 (L): CB 40.836 40.836 45.638 -4.801 RESID 30 (L): H 9.027 9.027 8.192 0.835 RESID 31 (S): N 116.864 116.864 115.550 1.314 RESID 31 (S): C 177.464 177.464 176.157 1.307 RESID 31 (S): CA 61.180 61.180 61.792 -0.612 RESID 31 (S): CB 62.105 62.105 63.142 -1.036 RESID 31 (S): H 8.887 8.887 8.622 0.265 RESID 32 (K): N 114.825 114.825 119.006 -4.181 RESID 32 (K): C 176.243 176.243 175.775 0.468 RESID 32 (K): CA 57.292 57.292 56.614 0.678 RESID 32 (K): CB 30.266 30.266 30.667 -0.401 RESID 32 (K): H 8.290 8.290 8.440 -0.150 RESID 33 (N): N 117.564 117.564 113.883 3.681 RESID 33 (N): C 172.253 172.253 173.748 -1.495 RESID 33 (N): CA 52.091 52.091 53.203 -1.111 RESID 33 (N): CB 38.339 38.339 41.331 -2.992 RESID 33 (N): H 8.051 8.051 8.161 -0.110 RESID 34 (I): N 118.949 118.949 120.961 -2.012 RESID 34 (I): C 175.343 175.343 174.682 0.661 RESID 34 (I): CA 60.553 60.553 60.170 0.383 RESID 34 (I): CB 38.867 38.867 42.306 -3.439 RESID 34 (I): H 7.670 7.670 8.061 -0.391 RESID 35 (V): N 128.355 128.355 125.571 2.784 RESID 35 (V): C 175.543 175.543 174.554 0.989 RESID 35 (V): CA 60.014 60.014 60.242 -0.229 RESID 35 (V): CB 34.231 34.231 34.764 -0.533 RESID 35 (V): H 9.698 9.698 9.132 0.567 RESID 36 (A): N 129.553 129.553 131.905 -2.352 RESID 36 (A): C 177.015 177.015 176.849 0.166 RESID 36 (A): CA 52.396 52.396 51.891 0.505 RESID 36 (A): CB 17.622 17.622 18.359 -0.737 RESID 36 (A): H 8.917 8.917 8.659 0.258 RESID 37 (V): N 115.006 115.006 119.524 -4.518 RESID 37 (V): C 174.649 174.649 175.452 -0.803 RESID 37 (V): CA 59.321 59.321 59.580 -0.259 RESID 37 (V): CB 32.386 32.386 34.086 -1.700 RESID 37 (V): H 8.214 8.214 7.925 0.289 RESID 38 (G): N 109.387 109.387 107.584 1.803 RESID 38 (G): C 174.152 174.152 175.135 -0.983 RESID 38 (G): CA 45.497 45.497 45.274 0.223 RESID 38 (G): H 8.677 8.677 8.045 0.632 RESID 39 (S): N 116.776 116.776 118.138 -1.362 RESID 39 (S): C 175.129 175.129 176.763 -1.634 RESID 39 (S): CA 60.036 60.036 62.610 -2.574 RESID 39 (S): CB 61.522 61.522 63.090 -1.567 RESID 39 (S): H 9.705 9.705 8.556 1.149 RESID 40 (L): N 113.696 113.696 118.454 -4.758 RESID 40 (L): C 180.558 180.558 177.651 2.907 RESID 40 (L): CA 58.373 58.373 57.551 0.822 RESID 40 (L): CB 41.877 41.877 41.557 0.320 RESID 40 (L): H 7.311 7.311 8.211 -0.900 RESID 41 (R): N 121.162 121.162 117.314 3.848 RESID 41 (R): C 176.964 176.964 177.001 -0.037 RESID 41 (R): CA 58.451 58.451 56.741 1.710 RESID 41 (R): CB 28.205 28.205 30.440 -2.235 RESID 41 (R): H 6.999 6.999 7.584 -0.585 RESID 42 (R): N 111.109 111.109 118.774 -7.665 RESID 42 (R): C 172.564 172.564 175.328 -2.764 RESID 42 (R): CA 56.380 56.380 55.860 0.520 RESID 42 (R): CB 28.349 28.349 30.428 -2.079 RESID 42 (R): H 7.041 7.041 7.300 -0.259 RESID 43 (E): N 111.924 111.924 115.672 -3.748 RESID 43 (E): C 176.202 176.202 175.173 1.029 RESID 43 (E): CA 56.454 56.454 57.293 -0.839 RESID 43 (E): CB 25.301 25.301 27.503 -2.202 RESID 43 (E): H 7.757 7.757 8.052 -0.295 RESID 44 (E): N 117.861 117.861 118.267 -0.406 RESID 44 (E): C 175.197 175.197 176.816 -1.619 RESID 44 (E): CA 56.128 56.128 56.405 -0.277 RESID 44 (E): CB 28.559 28.559 30.607 -2.048 RESID 44 (E): H 7.461 7.461 7.707 -0.246 RESID 45 (K): N 115.051 115.051 119.462 -4.411 RESID 45 (K): C 177.733 177.733 176.583 1.150 RESID 45 (K): CA 59.055 59.055 56.876 2.179 RESID 45 (K): CB 32.027 32.027 33.629 -1.602 RESID 45 (K): H 8.123 8.123 8.577 -0.454 RESID 46 (M): N 114.009 114.009 119.537 -5.528 RESID 46 (M): C 174.067 174.067 174.107 -0.040 RESID 46 (M): CA 52.477 52.477 54.705 -2.228 RESID 46 (M): CB 33.974 33.974 34.914 -0.940 RESID 46 (M): H 7.767 7.767 7.629 0.138 RESID 47 (L): N 120.263 120.263 125.890 -5.627 RESID 47 (L): C 177.669 177.669 176.665 1.004 RESID 47 (L): CA 52.201 52.201 54.355 -2.154 RESID 47 (L): CB 42.908 42.908 42.494 0.414 RESID 47 (L): H 9.481 9.481 8.734 0.747 RESID 48 (N): N 118.632 118.632 118.850 -0.218 RESID 48 (N): C 174.715 174.715 175.104 -0.389 RESID 48 (N): CA 55.501 55.501 53.882 1.619 RESID 48 (N): CB 38.828 38.828 40.329 -1.501 RESID 48 (N): H 9.388 9.388 8.915 0.473 RESID 49 (D): N 115.867 115.867 116.532 -0.665 RESID 49 (D): C 174.111 174.111 173.748 0.363 RESID 49 (D): CA 51.201 51.201 53.501 -2.300 RESID 49 (D): CB 40.077 40.077 42.940 -2.863 RESID 49 (D): H 7.670 7.670 7.606 0.064 RESID 50 (V): N 119.185 119.185 118.374 0.811 RESID 50 (V): C 172.333 172.333 174.573 -2.240 RESID 50 (V): CA 61.915 61.915 61.255 0.660 RESID 50 (V): CB 32.965 32.965 34.474 -1.509 RESID 50 (V): H 8.339 8.339 8.170 0.169 RESID 51 (D): N 124.704 124.704 125.747 -1.043 RESID 51 (D): C 173.725 173.725 175.222 -1.497 RESID 51 (D): CA 53.028 53.028 53.239 -0.211 RESID 51 (D): CB 43.829 43.829 43.928 -0.099 RESID 51 (D): H 8.984 8.984 8.287 0.697 RESID 52 (L): N 120.943 120.943 120.577 0.366 RESID 52 (L): C 173.045 173.045 174.403 -1.358 RESID 52 (L): CA 52.871 52.871 53.695 -0.824 RESID 52 (L): CB 44.253 44.253 46.303 -2.050 RESID 52 (L): H 9.081 9.081 8.306 0.775 RESID 53 (L): N 123.027 123.027 124.465 -1.438 RESID 53 (L): C 173.750 173.750 175.149 -1.399 RESID 53 (L): CA 52.333 52.333 53.477 -1.145 RESID 53 (L): CB 45.008 45.008 45.382 -0.374 RESID 53 (L): H 9.146 9.146 8.851 0.295 RESID 54 (I): N 126.562 126.562 126.480 0.082 RESID 54 (I): C 175.132 175.132 175.206 -0.074 RESID 54 (I): CA 58.598 58.598 59.917 -1.319 RESID 54 (I): CB 38.561 38.561 39.992 -1.431 RESID 54 (I): H 9.440 9.440 9.024 0.416 RESID 55 (I): N 126.879 126.879 126.323 0.556 RESID 55 (I): C 175.655 175.655 175.313 0.342 RESID 55 (I): CA 57.561 57.561 59.710 -2.149 RESID 55 (I): CB 34.306 34.306 39.614 -5.308 RESID 55 (I): H 9.381 9.381 8.525 0.856 RESID 56 (V): N 128.936 128.936 121.570 7.366 RESID 56 (V): C 176.389 176.389 174.956 1.433 RESID 56 (V): CA 58.630 58.630 58.724 -0.093 RESID 56 (V): CB 32.784 32.784 33.775 -0.991 RESID 56 (V): H 9.227 9.227 8.862 0.365 RESID 58 (E): N 112.423 112.423 118.325 -5.902 RESID 58 (E): C 175.946 175.946 176.363 -0.417 RESID 58 (E): CA 54.300 54.300 55.692 -1.392 RESID 58 (E): CB 32.097 32.097 30.642 1.454 RESID 58 (E): H 6.685 6.685 8.103 -1.418 RESID 59 (K): N 125.293 125.293 119.723 5.570 RESID 59 (K): C 179.248 179.248 175.911 3.337 RESID 59 (K): CA 59.774 59.774 56.944 2.830 RESID 59 (K): CB 31.077 31.077 32.452 -1.375 RESID 59 (K): H 9.108 9.108 8.623 0.485 RESID 60 (K): N 117.408 117.408 117.554 -0.146 RESID 60 (K): C 177.198 177.198 177.278 -0.080 RESID 60 (K): CA 58.213 58.213 57.424 0.789 RESID 60 (K): CB 30.583 30.583 32.714 -2.131 RESID 60 (K): H 9.102 9.102 7.670 1.432 RESID 61 (L): N 114.779 114.779 121.772 -6.993 RESID 61 (L): C 178.790 178.790 178.922 -0.132 RESID 61 (L): CA 55.024 55.024 57.389 -2.365 RESID 61 (L): CB 40.864 40.864 41.500 -0.636 RESID 61 (L): H 7.455 7.455 8.232 -0.777 RESID 62 (L): N 119.629 119.629 118.195 1.434 RESID 62 (L): C 177.762 177.762 177.909 -0.147 RESID 62 (L): CA 58.198 58.198 57.814 0.384 RESID 62 (L): CB 40.731 40.731 41.934 -1.203 RESID 62 (L): H 7.714 7.714 7.553 0.161 RESID 63 (K): N 112.921 112.921 116.451 -3.530 RESID 63 (K): C 175.386 175.386 177.037 -1.651 RESID 63 (K): CA 57.356 57.356 57.018 0.338 RESID 63 (K): CB 30.963 30.963 32.417 -1.454 RESID 63 (K): H 7.751 7.751 8.272 -0.521 RESID 64 (H): N 112.468 112.468 117.371 -4.903 RESID 64 (H): C 176.081 176.081 176.110 -0.029 RESID 64 (H): CA 55.769 55.769 57.809 -2.040 RESID 64 (H): CB 32.370 32.370 31.369 1.000 RESID 64 (H): H 7.697 7.697 7.440 0.257 RESID 65 (V): N 117.499 117.499 119.129 -1.630 RESID 65 (V): C 174.301 174.301 176.926 -2.625 RESID 65 (V): CA 66.330 66.330 63.240 3.090 RESID 65 (V): CB 29.360 29.360 30.852 -1.492 RESID 65 (V): H 6.917 6.917 7.382 -0.465 RESID 66 (L): N 113.873 113.873 119.327 -5.454 RESID 66 (L): CA 57.850 57.850 57.601 0.249 RESID 66 (L): CB 36.058 36.058 39.108 -3.050 RESID 66 (L): H 9.102 9.102 7.615 1.487 RESID 68 (N): N 110.792 110.792 115.801 -5.009 RESID 68 (N): C 174.877 174.877 173.425 1.452 RESID 68 (N): CA 50.815 50.815 52.313 -1.498 RESID 68 (N): CB 40.311 40.311 41.454 -1.143 RESID 68 (N): H 7.234 7.234 8.412 -1.178 RESID 69 (I): N 122.348 122.348 124.802 -2.454 RESID 69 (I): CA 59.912 59.912 60.075 -0.163 RESID 69 (I): CB 38.038 38.038 40.906 -2.868 RESID 69 (I): H 7.428 7.428 8.670 -1.242 RESID 70 (R): N 125.701 125.701 126.704 -1.003 RESID 70 (R): C 174.596 174.596 173.447 1.149 RESID 70 (R): CA 53.161 53.161 54.402 -1.241 RESID 70 (R): CB 32.453 32.453 33.816 -1.363 RESID 70 (R): H 9.083 9.083 8.979 0.104 RESID 71 (I): N 118.496 118.496 117.916 0.580 RESID 71 (I): C 175.625 175.625 175.854 -0.229 RESID 71 (I): CA 59.776 59.776 59.276 0.500 RESID 71 (I): CB 37.967 37.967 40.740 -2.773 RESID 71 (I): H 7.864 7.864 7.946 -0.082 RESID 72 (K): N 127.423 127.423 122.817 4.606 RESID 72 (K): C 177.659 177.659 176.692 0.967 RESID 72 (K): CA 57.428 57.428 55.368 2.060 RESID 72 (K): CB 31.374 31.374 33.269 -1.895 RESID 72 (K): H 8.720 8.720 8.594 0.126 RESID 73 (G): N 112.604 112.604 112.944 -0.340 RESID 73 (G): C 173.729 173.729 174.202 -0.473 RESID 73 (G): CA 45.831 45.831 45.852 -0.021 RESID 73 (G): H 8.930 8.930 8.922 0.008 RESID 74 (L): N 119.538 119.538 119.952 -0.414 RESID 74 (L): C 175.802 175.802 175.729 0.073 RESID 74 (L): CA 53.661 53.661 53.681 -0.021 RESID 74 (L): CB 44.053 44.053 44.399 -0.346 RESID 74 (L): H 7.547 7.547 7.734 -0.187 RESID 75 (S): N 118.994 118.994 115.932 3.062 RESID 75 (S): C 173.111 173.111 172.755 0.356 RESID 75 (S): CA 57.696 57.696 58.072 -0.376 RESID 75 (S): CB 63.073 63.073 63.737 -0.664 RESID 75 (S): H 9.076 9.076 8.520 0.556 RESID 76 (F): N 117.802 117.802 120.210 -2.408 RESID 76 (F): C 173.564 173.564 174.400 -0.836 RESID 76 (F): CA 55.409 55.409 56.411 -1.002 RESID 76 (F): CB 41.843 41.843 42.588 -0.745 RESID 76 (F): H 8.119 8.119 7.759 0.360 RESID 77 (S): N 113.918 113.918 116.486 -2.568 RESID 77 (S): C 173.194 173.194 173.640 -0.446 RESID 77 (S): CA 55.999 55.999 56.339 -0.340 RESID 77 (S): CB 65.218 65.218 65.138 0.080 RESID 77 (S): H 8.989 8.989 8.524 0.465 RESID 78 (V): N 123.662 123.662 128.109 -4.447 RESID 78 (V): C 176.057 176.057 175.835 0.222 RESID 78 (V): CA 62.091 62.091 62.849 -0.758 RESID 78 (V): CB 32.294 32.294 32.003 0.291 RESID 78 (V): H 8.995 8.995 8.900 0.095 RESID 79 (K): N 129.417 129.417 128.895 0.522 RESID 79 (K): C 176.436 176.436 174.509 1.927 RESID 79 (K): CA 57.652 57.652 54.302 3.350 RESID 79 (K): CB 32.473 32.473 36.280 -3.807 RESID 79 (K): H 9.425 9.425 8.998 0.427 RESID 80 (V): N 108.616 108.616 120.398 -11.782 RESID 80 (V): CA 59.097 59.097 61.125 -2.028 RESID 80 (V): CB 34.082 34.082 33.931 0.152 RESID 80 (V): H 7.380 7.380 8.445 -1.065 RESID 81 (C): N 123.254 123.254 128.765 -5.511 RESID 81 (C): C 172.053 172.053 174.383 -2.330 RESID 81 (C): CA 59.739 59.739 58.342 1.397 RESID 81 (C): CB 27.332 27.332 29.385 -2.053 RESID 81 (C): H 9.759 9.759 8.245 1.514 RESID 82 (G): N 118.450 118.450 115.882 2.568 RESID 82 (G): C 171.814 171.814 174.326 -2.512 RESID 82 (G): CA 44.353 44.353 46.381 -2.028 RESID 82 (G): H 8.537 8.537 8.599 -0.062 RESID 83 (E): N 113.964 113.964 121.165 -7.201 RESID 83 (E): C 179.320 179.320 177.446 1.874 RESID 83 (E): CA 57.675 57.675 58.198 -0.523 RESID 83 (E): CB 29.907 29.907 29.791 0.116 RESID 83 (E): H 8.473 8.473 8.668 -0.195 RESID 84 (R): N 117.544 117.544 117.847 -0.303 RESID 84 (R): C 177.252 177.252 176.363 0.889 RESID 84 (R): CA 54.504 54.504 55.493 -0.989 RESID 84 (R): CB 31.546 31.546 30.355 1.192 RESID 84 (R): H 9.760 9.760 8.421 1.339 RESID 85 (K): N 124.160 124.160 121.075 3.085 RESID 85 (K): C 173.379 173.379 175.921 -2.542 RESID 85 (K): CA 55.232 55.232 57.172 -1.940 RESID 85 (K): CB 34.212 34.212 33.850 0.362 RESID 85 (K): H 8.494 8.494 7.813 0.681 RESID 86 (C): N 126.472 126.472 117.607 8.865 RESID 86 (C): C 171.935 171.935 172.959 -1.024 RESID 86 (C): CA 55.878 55.878 58.151 -2.273 RESID 86 (C): CB 30.304 30.304 31.022 -0.718 RESID 86 (C): H 9.221 9.221 8.562 0.659 RESID 87 (V): N 126.426 126.426 123.149 3.277 RESID 87 (V): C 173.760 173.760 173.122 0.638 RESID 87 (V): CA 61.333 61.333 59.758 1.575 RESID 87 (V): CB 33.338 33.338 35.517 -2.179 RESID 87 (V): H 8.623 8.623 8.484 0.139 RESID 88 (L): N 125.701 125.701 127.993 -2.292 RESID 88 (L): C 175.424 175.424 175.188 0.236 RESID 88 (L): CA 52.085 52.085 53.370 -1.285 RESID 88 (L): CB 44.544 44.544 46.758 -2.214 RESID 88 (L): H 9.592 9.592 9.037 0.555 RESID 89 (F): N 118.314 118.314 122.365 -4.051 RESID 89 (F): C 177.068 177.068 176.020 1.048 RESID 89 (F): CA 55.875 55.875 56.659 -0.784 RESID 89 (F): CB 38.837 38.837 39.460 -0.623 RESID 89 (F): H 8.979 8.979 8.895 0.084 RESID 90 (I): N 119.039 119.039 120.194 -1.155 RESID 90 (I): C 173.692 173.692 175.323 -1.631 RESID 90 (I): CA 58.672 58.672 60.403 -1.731 RESID 90 (I): CB 40.183 40.183 39.172 1.011 RESID 90 (I): H 9.447 9.447 8.147 1.300 RESID 91 (E): N 122.801 122.801 125.507 -2.706 RESID 91 (E): C 175.565 175.565 175.185 0.380 RESID 91 (E): CA 54.465 54.465 55.265 -0.800 RESID 91 (E): CB 29.662 29.662 32.083 -2.421 RESID 91 (E): H 8.360 8.360 8.523 -0.163 RESID 92 (W): N 126.018 126.018 120.163 5.855 RESID 92 (W): C 175.070 175.070 174.985 0.085 RESID 92 (W): CA 56.190 56.190 56.372 -0.182 RESID 92 (W): CB 30.582 30.582 31.262 -0.679 RESID 92 (W): H 9.425 9.425 8.071 1.354 RESID 93 (E): N 126.381 126.381 121.077 5.304 RESID 93 (E): C 175.637 175.637 176.306 -0.669 RESID 93 (E): CA 56.769 56.769 57.792 -1.023 RESID 93 (E): CB 25.944 25.944 28.272 -2.328 RESID 93 (E): H 8.914 8.914 9.316 -0.402 RESID 94 (K): N 107.891 107.891 113.082 -5.191 RESID 94 (K): C 175.359 175.359 175.713 -0.354 RESID 94 (K): CA 57.429 57.429 57.353 0.076 RESID 94 (K): CB 28.642 28.642 30.487 -1.845 RESID 94 (K): H 8.634 8.634 8.643 -0.009 RESID 95 (K): N 120.490 120.490 118.357 2.133 RESID 95 (K): C 174.369 174.369 174.079 0.290 RESID 95 (K): CA 54.353 54.353 54.957 -0.604 RESID 95 (K): CB 34.463 34.463 35.704 -1.241 RESID 95 (K): H 7.924 7.924 7.542 0.382 RESID 96 (T): N 115.278 115.278 112.303 2.975 RESID 96 (T): C 174.317 174.317 172.973 1.344 RESID 96 (T): CA 61.203 61.203 60.462 0.741 RESID 96 (T): CB 69.348 69.348 70.501 -1.153 RESID 96 (T): H 7.967 7.967 7.645 0.322 RESID 97 (Y): N 123.254 123.254 124.819 -1.565 RESID 97 (Y): C 173.320 173.320 174.345 -1.025 RESID 97 (Y): CA 55.884 55.884 56.247 -0.363 RESID 97 (Y): CB 41.136 41.136 41.791 -0.655 RESID 97 (Y): H 9.232 9.232 8.945 0.287 RESID 98 (Q): N 122.574 122.574 118.180 4.394 RESID 98 (Q): C 172.781 172.781 174.508 -1.727 RESID 98 (Q): CA 55.171 55.171 55.161 0.010 RESID 98 (Q): CB 28.399 28.399 30.531 -2.132 RESID 98 (Q): H 9.000 9.000 8.756 0.244 RESID 99 (L): N 130.218 130.218 124.583 5.635 RESID 99 (L): C 172.806 172.806 174.376 -1.570 RESID 99 (L): CA 52.050 52.050 53.441 -1.391 RESID 99 (L): CB 44.752 44.752 45.793 -1.041 RESID 99 (L): H 9.246 9.246 8.905 0.341 RESID 100 (D): N 124.931 124.931 126.908 -1.977 RESID 100 (D): C 172.626 172.626 174.204 -1.578 RESID 100 (D): CA 50.430 50.430 53.188 -2.758 RESID 100 (D): CB 37.328 37.328 42.906 -5.578 RESID 100 (D): H 9.253 9.253 8.155 1.098 RESID 101 (L): N 119.402 119.402 123.974 -4.572 RESID 101 (L): C 173.869 173.869 175.104 -1.235 RESID 101 (L): CA 51.655 51.655 53.812 -2.157 RESID 101 (L): CB 44.166 44.166 43.797 0.369 RESID 101 (L): H 8.726 8.726 7.633 1.093 RESID 102 (F): N 117.952 117.952 117.916 0.036 RESID 102 (F): C 175.853 175.853 174.988 0.865 RESID 102 (F): CA 53.282 53.282 56.097 -2.815 RESID 102 (F): CB 41.824 41.824 40.368 1.456 RESID 102 (F): H 8.236 8.236 8.728 -0.492 RESID 103 (T): N 106.853 106.853 117.028 -10.175 RESID 103 (T): C 175.154 175.154 174.157 0.997 RESID 103 (T): CA 57.685 57.685 60.644 -2.959 RESID 103 (T): CB 71.037 71.037 69.966 1.071 RESID 103 (T): H 7.917 7.917 8.542 -0.625 RESID 104 (A): N 122.348 122.348 129.244 -6.896 RESID 104 (A): C 175.947 175.947 174.811 1.136 RESID 104 (A): CA 49.807 49.807 50.599 -0.792 RESID 104 (A): CB 22.428 22.428 22.382 0.046 RESID 104 (A): H 8.930 8.930 8.765 0.165 RESID 105 (L): N 119.855 119.855 119.061 0.794 RESID 105 (L): C 179.628 179.628 179.072 0.556 RESID 105 (L): CA 53.123 53.123 54.005 -0.882 RESID 105 (L): CB 41.334 41.334 43.387 -2.053 RESID 105 (L): H 8.316 8.316 9.475 -1.159 RESID 106 (A): N 123.662 123.662 124.896 -1.234 RESID 106 (A): C 181.056 181.056 178.030 3.026 RESID 106 (A): CA 56.349 56.349 55.368 0.981 RESID 106 (A): CB 17.315 17.315 18.602 -1.287 RESID 106 (A): H 8.306 8.306 8.273 0.033 RESID 107 (E): N 114.825 114.825 114.712 0.113 RESID 107 (E): C 177.854 177.854 177.128 0.726 RESID 107 (E): CA 58.386 58.386 58.010 0.376 RESID 107 (E): CB 27.844 27.844 29.114 -1.270 RESID 107 (E): H 9.754 9.754 8.672 1.082 RESID 108 (E): N 115.097 115.097 119.347 -4.250 RESID 108 (E): C 178.001 178.001 177.759 0.242 RESID 108 (E): CA 54.926 54.926 56.867 -1.941 RESID 108 (E): CB 30.001 30.001 29.598 0.403 RESID 108 (E): H 7.859 7.859 7.970 -0.111 RESID 109 (K): N 118.360 118.360 121.370 -3.010 RESID 109 (K): C 172.691 172.691 176.074 -3.383 RESID 109 (K): CA 62.902 62.902 61.933 0.969 RESID 109 (K): CB 30.541 30.541 31.015 -0.474 RESID 109 (K): H 7.660 7.660 7.559 0.101 RESID 111 (Y): N 114.054 114.054 118.389 -4.335 RESID 111 (Y): C 179.764 179.764 178.102 1.662 RESID 111 (Y): CA 58.998 58.998 61.111 -2.113 RESID 111 (Y): CB 35.956 35.956 37.418 -1.462 RESID 111 (Y): H 6.583 6.583 8.434 -1.851 RESID 112 (A): N 124.749 124.749 121.827 2.922 RESID 112 (A): C 179.430 179.430 179.243 0.187 RESID 112 (A): CA 54.969 54.969 54.653 0.316 RESID 112 (A): CB 18.812 18.812 18.929 -0.117 RESID 112 (A): H 8.753 8.753 8.732 0.021 RESID 113 (I): N 119.130 119.130 120.700 -1.570 RESID 113 (I): C 178.646 178.646 178.476 0.170 RESID 113 (I): CA 66.401 66.401 64.590 1.811 RESID 113 (I): CB 37.237 37.237 36.681 0.556 RESID 113 (I): H 8.946 8.946 8.545 0.401 RESID 114 (F): N 121.758 121.758 120.648 1.110 RESID 114 (F): C 177.954 177.954 177.099 0.855 RESID 114 (F): CA 59.777 59.777 60.391 -0.614 RESID 114 (F): CB 39.064 39.064 37.915 1.149 RESID 114 (F): H 7.940 7.940 8.447 -0.507 RESID 115 (H): N 116.547 116.547 119.067 -2.520 RESID 115 (H): C 176.161 176.161 176.540 -0.379 RESID 115 (H): CA 59.119 59.119 59.539 -0.420 RESID 115 (H): CB 31.067 31.067 29.439 1.628 RESID 115 (H): H 7.767 7.767 7.694 0.073 RESID 116 (F): N 109.387 109.387 113.544 -4.157 RESID 116 (F): C 177.282 177.282 177.213 0.069 RESID 116 (F): CA 61.434 61.434 59.520 1.914 RESID 116 (F): CB 37.255 37.255 38.938 -1.683 RESID 116 (F): H 8.989 8.989 8.311 0.678 RESID 117 (T): N 116.864 116.864 115.749 1.115 RESID 117 (T): C 172.889 172.889 175.097 -2.208 RESID 117 (T): CA 66.997 66.997 65.495 1.502 RESID 117 (T): CB 67.948 67.948 69.357 -1.409 RESID 117 (T): H 7.988 7.988 8.161 -0.173 RESID 118 (G): N 103.320 103.320 108.610 -5.290 RESID 118 (G): C 176.912 176.912 171.934 4.978 RESID 118 (G): CA 44.182 44.182 42.917 1.265 RESID 118 (G): H 6.550 6.550 7.810 -1.260 RESID 120 (V): N 120.671 120.671 126.561 -5.890 RESID 120 (V): C 176.283 176.283 177.299 -1.016 RESID 120 (V): CA 66.940 66.940 66.411 0.529 RESID 120 (V): CB 29.852 29.852 31.820 -1.968 RESID 120 (V): H 8.408 8.408 8.477 -0.069 RESID 121 (S): N 111.789 111.789 114.491 -2.702 RESID 121 (S): C 175.658 175.658 176.223 -0.565 RESID 121 (S): CA 60.814 60.814 61.595 -0.781 RESID 121 (S): CB 60.253 60.253 62.507 -2.254 RESID 121 (S): H 8.290 8.290 8.285 0.005 RESID 122 (Y): N 123.254 123.254 122.561 0.693 RESID 122 (Y): C 174.611 174.611 177.014 -2.403 RESID 122 (Y): CA 58.546 58.546 60.765 -2.219 RESID 122 (Y): CB 38.139 38.139 38.298 -0.159 RESID 122 (Y): H 6.303 6.303 7.500 -1.197 RESID 123 (L): N 114.825 114.825 119.494 -4.669 RESID 123 (L): C 178.891 178.891 179.113 -0.222 RESID 123 (L): CA 56.779 56.779 57.836 -1.057 RESID 123 (L): CB 40.638 40.638 40.824 -0.186 RESID 123 (L): H 6.965 6.965 7.358 -0.393 RESID 124 (I): N 114.915 114.915 117.971 -3.056 RESID 124 (I): C 177.187 177.187 178.060 -0.873 RESID 124 (I): CA 64.431 64.431 63.904 0.527 RESID 124 (I): CB 36.555 36.555 36.248 0.307 RESID 124 (I): H 7.531 7.531 7.600 -0.069 RESID 125 (R): N 115.278 115.278 119.055 -3.777 RESID 125 (R): C 178.473 178.473 178.586 -0.113 RESID 125 (R): CA 58.459 58.459 58.630 -0.171 RESID 125 (R): CB 27.079 27.079 29.607 -2.528 RESID 125 (R): H 6.809 6.809 7.698 -0.889 RESID 126 (I): N 124.160 124.160 117.665 6.495 RESID 126 (I): C 178.172 178.172 176.862 1.310 RESID 126 (I): CA 60.927 60.927 61.781 -0.854 RESID 126 (I): CB 34.466 34.466 37.886 -3.420 RESID 126 (I): H 7.408 7.408 7.265 0.143 RESID 127 (R): N 117.136 117.136 122.466 -5.330 RESID 127 (R): C 179.227 179.227 178.222 1.005 RESID 127 (R): CA 60.216 60.216 59.271 0.945 RESID 127 (R): CB 27.789 27.789 29.369 -1.579 RESID 127 (R): H 8.230 8.230 8.132 0.098 RESID 128 (A): N 121.305 121.305 120.904 0.401 RESID 128 (A): C 179.933 179.933 178.817 1.116 RESID 128 (A): CA 54.706 54.706 55.242 -0.536 RESID 128 (A): CB 18.338 18.338 18.098 0.240 RESID 128 (A): H 8.666 8.666 7.812 0.854 RESID 129 (A): N 120.943 120.943 121.669 -0.726 RESID 129 (A): C 181.336 181.336 180.022 1.314 RESID 129 (A): CA 54.708 54.708 54.856 -0.148 RESID 129 (A): CB 16.860 16.860 18.140 -1.280 RESID 129 (A): H 7.837 7.837 7.711 0.126 RESID 130 (L): N 117.726 117.726 117.889 -0.163 RESID 130 (L): C 179.432 179.432 179.505 -0.073 RESID 130 (L): CA 57.176 57.176 57.765 -0.589 RESID 130 (L): CB 40.566 40.566 41.957 -1.391 RESID 130 (L): H 8.114 8.114 8.168 -0.054 RESID 131 (K): N 124.115 124.115 121.322 2.793 RESID 131 (K): C 181.452 181.452 179.609 1.843 RESID 131 (K): CA 58.886 58.886 58.955 -0.069 RESID 131 (K): CB 32.198 32.198 31.812 0.386 RESID 131 (K): H 8.849 8.849 7.988 0.861 RESID 132 (K): N 119.447 119.447 118.143 1.304 RESID 132 (K): C 177.607 177.607 178.127 -0.520 RESID 132 (K): CA 57.952 57.952 58.553 -0.601 RESID 132 (K): CB 31.425 31.425 31.865 -0.440 RESID 132 (K): H 7.778 7.778 8.147 -0.369 RESID 133 (K): N 116.638 116.638 116.054 0.584 RESID 133 (K): C 174.681 174.681 175.818 -1.137 RESID 133 (K): CA 55.078 55.078 55.614 -0.535 RESID 133 (K): CB 31.640 31.640 32.581 -0.941 RESID 133 (K): H 7.617 7.617 7.679 -0.062 RESID 134 (N): N 110.792 110.792 116.327 -5.535 RESID 134 (N): C 174.034 174.034 173.322 0.712 RESID 134 (N): CA 54.615 54.615 54.027 0.588 RESID 134 (N): CB 36.052 36.052 37.236 -1.184 RESID 134 (N): H 8.123 8.123 8.405 -0.282 RESID 135 (Y): N 115.867 115.867 116.568 -0.701 RESID 135 (Y): C 175.122 175.122 173.732 1.390 RESID 135 (Y): CA 56.752 56.752 56.227 0.525 RESID 135 (Y): CB 41.916 41.916 43.196 -1.280 RESID 135 (Y): H 8.133 8.133 7.892 0.241 RESID 136 (K): N 119.870 119.870 123.851 -3.981 RESID 136 (K): C 174.324 174.324 174.084 0.240 RESID 136 (K): CA 55.181 55.181 54.471 0.710 RESID 136 (K): CB 34.073 34.073 36.291 -2.218 RESID 136 (K): H 9.234 9.234 9.036 0.198 RESID 137 (L): N 129.708 129.708 128.570 1.138 RESID 137 (L): C 173.798 173.798 175.228 -1.430 RESID 137 (L): CA 52.834 52.834 54.509 -1.675 RESID 137 (L): CB 44.983 44.983 43.782 1.200 RESID 137 (L): H 8.959 8.959 8.772 0.187 RESID 140 (Y): N 120.580 120.580 111.768 8.812 RESID 140 (Y): C 174.705 174.705 176.085 -1.380 RESID 140 (Y): CA 56.452 56.452 57.556 -1.104 RESID 140 (Y): CB 38.301 38.301 39.059 -0.758 RESID 140 (Y): H 8.962 8.962 7.419 1.543 RESID 141 (G): N 104.986 104.986 104.706 0.280 RESID 141 (G): C 181.854 181.854 171.903 9.951 RESID 141 (G): CA 44.122 44.122 44.700 -0.578 RESID 141 (G): H 7.555 7.555 7.525 0.030 RESID 142 (L): N 118.269 118.269 121.283 -3.014 RESID 142 (L): C 174.067 174.067 175.555 -1.488 RESID 142 (L): CA 52.502 52.502 53.157 -0.655 RESID 142 (L): CB 44.542 44.542 43.391 1.151 RESID 142 (L): H 7.794 7.794 8.247 -0.453 RESID 143 (F): N 122.076 122.076 125.130 -3.054 RESID 143 (F): C 175.199 175.199 175.335 -0.136 RESID 143 (F): CA 56.032 56.032 57.472 -1.440 RESID 143 (F): CB 42.070 42.070 40.736 1.335 RESID 143 (F): H 9.522 9.522 9.559 -0.037 RESID 144 (K): N 121.305 121.305 124.714 -3.409 RESID 144 (K): C 176.917 176.917 176.277 0.640 RESID 144 (K): CA 55.356 55.356 54.364 0.992 RESID 144 (K): CB 33.679 33.679 33.965 -0.286 RESID 144 (K): H 9.076 9.076 9.207 -0.131 RESID 145 (N): N 126.834 126.834 123.402 3.432 RESID 145 (N): C 175.070 175.070 175.190 -0.120 RESID 145 (N): CA 54.764 54.764 54.274 0.490 RESID 145 (N): CB 36.430 36.430 37.654 -1.224 RESID 145 (N): H 9.618 9.618 9.345 0.273 RESID 146 (Q): N 110.112 110.112 110.498 -0.386 RESID 146 (Q): C 175.198 175.198 174.692 0.506 RESID 146 (Q): CA 56.896 56.896 57.339 -0.443 RESID 146 (Q): CB 26.368 26.368 28.093 -1.725 RESID 146 (Q): H 9.140 9.140 8.744 0.396 RESID 147 (T): N 116.003 116.003 115.775 0.228 RESID 147 (T): C 173.224 173.224 173.519 -0.295 RESID 147 (T): CA 61.450 61.450 61.197 0.253 RESID 147 (T): CB 70.285 70.285 69.955 0.330 RESID 147 (T): H 8.069 8.069 7.652 0.417 RESID 148 (L): N 129.281 129.281 130.116 -0.835 RESID 148 (L): C 176.703 176.703 175.400 1.303 RESID 148 (L): CA 55.466 55.466 55.139 0.327 RESID 148 (L): CB 41.725 41.725 42.885 -1.160 RESID 148 (L): H 8.831 8.831 8.958 -0.127 RESID 149 (V): N 130.189 130.189 126.998 3.191 RESID 149 (V): C 175.012 175.012 173.862 1.150 RESID 149 (V): CA 59.269 59.269 58.781 0.488 RESID 149 (V): CB 31.456 31.456 35.425 -3.969 RESID 149 (V): H 9.243 9.243 8.537 0.706 RESID 151 (L): N 123.481 123.481 115.324 8.157 RESID 151 (L): C 177.679 177.679 177.040 0.639 RESID 151 (L): CA 53.997 53.997 53.030 0.967 RESID 151 (L): CB 43.619 43.619 42.795 0.824 RESID 151 (L): H 8.080 8.080 8.101 -0.021 RESID 152 (K): N 126.381 126.381 121.434 4.947 RESID 152 (K): C 175.115 175.115 175.292 -0.177 RESID 152 (K): CA 54.596 54.596 55.894 -1.298 RESID 152 (K): CB 29.065 29.065 31.983 -2.918 RESID 152 (K): H 9.112 9.112 8.875 0.237 RESID 153 (I): N 113.737 113.737 115.068 -1.331 RESID 153 (I): C 175.748 175.748 173.371 2.377 RESID 153 (I): CA 58.389 58.389 59.301 -0.912 RESID 153 (I): CB 41.803 41.803 40.772 1.031 RESID 153 (I): H 7.304 7.304 7.242 0.062 RESID 154 (T): N 110.656 110.656 114.127 -3.471 RESID 154 (T): C 174.864 174.864 173.652 1.212 RESID 154 (T): CA 62.141 62.141 61.820 0.321 RESID 154 (T): CB 70.413 70.413 71.147 -0.734 RESID 154 (T): H 9.382 9.382 9.298 0.084 RESID 155 (T): N 110.746 110.746 117.693 -6.947 RESID 155 (T): C 174.718 174.718 174.827 -0.109 RESID 155 (T): CA 58.785 58.785 60.390 -1.605 RESID 155 (T): CB 72.277 72.277 71.421 0.856 RESID 155 (T): H 7.746 7.746 8.021 -0.275 RESID 156 (E): N 122.302 122.302 124.064 -1.762 RESID 156 (E): C 177.289 177.289 178.177 -0.888 RESID 156 (E): CA 58.824 58.824 60.707 -1.883 RESID 156 (E): CB 28.381 28.381 29.016 -0.635 RESID 156 (E): H 9.490 9.490 9.055 0.435 RESID 157 (K): N 118.905 118.905 118.724 0.181 RESID 157 (K): C 178.241 178.241 178.933 -0.692 RESID 157 (K): CA 59.765 59.765 58.266 1.499 RESID 157 (K): CB 31.278 31.278 31.700 -0.422 RESID 157 (K): H 8.329 8.329 8.306 0.023 RESID 158 (E): N 116.230 116.230 120.591 -4.361 RESID 158 (E): C 178.988 178.988 178.764 0.224 RESID 158 (E): CA 58.256 58.256 59.458 -1.202 RESID 158 (E): CB 29.058 29.058 29.301 -0.243 RESID 158 (E): H 7.611 7.611 8.176 -0.565 RESID 159 (L): N 118.978 118.978 120.628 -1.650 RESID 159 (L): C 176.347 176.347 178.465 -2.118 RESID 159 (L): CA 53.239 53.239 58.377 -5.138 RESID 159 (L): CB 39.543 39.543 41.938 -2.395 RESID 159 (L): H 7.704 7.704 8.309 -0.605 RESID 160 (I): N 117.227 117.227 114.788 2.439 RESID 160 (I): C 177.219 177.219 177.586 -0.367 RESID 160 (I): CA 65.615 65.615 64.797 0.818 RESID 160 (I): CB 37.557 37.557 37.094 0.463 RESID 160 (I): H 7.886 7.886 7.279 0.607 RESID 161 (K): N 115.912 115.912 119.715 -3.803 RESID 161 (K): C 180.990 180.990 179.087 1.903 RESID 161 (K): CA 58.631 58.631 58.273 0.358 RESID 161 (K): CB 30.748 30.748 31.511 -0.763 RESID 161 (K): H 7.536 7.536 8.030 -0.494 RESID 162 (E): N 120.852 120.852 119.251 1.601 RESID 162 (E): C 178.793 178.793 178.834 -0.041 RESID 162 (E): CA 57.982 57.982 58.630 -0.648 RESID 162 (E): CB 27.792 27.792 29.894 -2.102 RESID 162 (E): H 8.392 8.392 7.861 0.531 RESID 163 (L): N 115.912 115.912 117.356 -1.444 RESID 163 (L): C 176.370 176.370 176.927 -0.557 RESID 163 (L): CA 55.094 55.094 55.944 -0.850 RESID 163 (L): CB 41.174 41.174 42.776 -1.602 RESID 163 (L): H 8.031 8.031 7.990 0.041 RESID 164 (G): N 103.160 103.160 104.312 -1.152 RESID 164 (G): C 174.240 174.240 174.239 0.001 RESID 164 (G): CA 44.302 44.302 44.619 -0.317 RESID 164 (G): H 7.625 7.625 8.012 -0.387 RESID 165 (F): N 117.952 117.952 118.353 -0.401 RESID 165 (F): C 174.556 174.556 175.040 -0.484 RESID 165 (F): CA 55.465 55.465 55.969 -0.504 RESID 165 (F): CB 40.762 40.762 40.676 0.086 RESID 165 (F): H 7.283 7.283 7.859 -0.576 RESID 166 (T): N 118.178 118.178 114.727 3.451 RESID 166 (T): C 175.306 175.306 173.256 2.050 RESID 166 (T): CA 63.466 63.466 60.637 2.829 RESID 166 (T): CB 68.721 68.721 70.935 -2.214 RESID 166 (T): H 9.678 9.678 8.802 0.876 RESID 167 (Y): N 128.239 128.239 124.278 3.961 RESID 167 (Y): C 173.297 173.297 175.001 -1.704 RESID 167 (Y): CA 60.412 60.412 59.386 1.026 RESID 167 (Y): CB 36.722 36.722 39.356 -2.634 RESID 167 (Y): H 9.264 9.264 8.561 0.703 RESID 168 (R): N 126.789 126.789 124.933 1.856 RESID 168 (R): C 175.297 175.297 174.577 0.720 RESID 168 (R): CA 52.765 52.765 54.243 -1.478 RESID 168 (R): CB 31.326 31.326 33.058 -1.732 RESID 168 (R): H 7.030 7.030 8.213 -1.183 RESID 169 (I): N 119.221 119.221 119.048 0.173 RESID 169 (I): C 174.522 174.522 175.552 -1.030 RESID 169 (I): CA 60.279 60.279 57.502 2.777 RESID 169 (I): CB 34.647 34.647 38.821 -4.174 RESID 169 (I): H 8.349 8.349 8.450 -0.101 RESID 171 (K): N 111.335 111.335 118.181 -6.846 RESID 171 (K): C 176.638 176.638 178.090 -1.452 RESID 171 (K): CA 57.538 57.538 59.197 -1.659 RESID 171 (K): CB 31.967 31.967 31.611 0.356 RESID 171 (K): H 8.198 8.198 8.559 -0.361 RESID 172 (K): N 116.411 116.411 116.465 -0.054 RESID 172 (K): C 175.331 175.331 175.967 -0.636 RESID 172 (K): CA 54.001 54.001 55.203 -1.202 RESID 172 (K): CB 31.818 31.818 33.716 -1.898 RESID 172 (K): H 7.843 7.843 7.439 0.404 RESID 173 (R): N 120.490 120.490 118.163 2.327 RESID 173 (R): C 172.830 172.830 174.995 -2.165 RESID 173 (R): CA 57.175 57.175 56.677 0.498 RESID 173 (R): CB 28.829 28.829 30.083 -1.254 RESID 173 (R): H 6.917 6.917 7.449 -0.532 N HA C CA CB H RESID 3 (T): 2.106 ----- 0.386 0.403 0.253 0.553 RESID 4 (L): -1.642 ----- 0.376 -0.031 -2.834 -0.985 RESID 5 (I): 0.243 ----- 0.713 -0.718 -0.362 0.275 RESID 6 (Q): -0.357 ----- 0.415 -0.518 0.067 -0.070 RESID 7 (G): 0.273 ----- -1.504 -0.196 ----- 0.748 RESID 8 (K): -1.248 ----- 1.364 1.719 -0.854 1.563 RESID 9 (K): -1.254 ----- ----- -0.273 -0.746 0.291 RESID 10 (I): 4.037 ----- 0.074 0.024 -1.130 0.032 RESID 11 (V): -0.683 ----- -1.461 0.806 -0.706 0.465 RESID 12 (N): -1.288 ----- 0.411 -0.672 -1.330 0.476 RESID 13 (H): 0.956 ----- 0.358 1.448 -0.237 -0.238 RESID 14 (L): -2.854 ----- 1.462 0.835 -1.854 0.003 RESID 15 (R): -3.765 ----- -0.242 1.324 -0.884 -0.124 RESID 16 (S): -4.999 ----- 1.604 -2.198 -0.213 -1.057 RESID 17 (R): 0.975 ----- -1.131 1.327 1.260 0.091 RESID 18 (L): 1.093 ----- 0.376 -0.520 -0.080 1.355 RESID 19 (A): 3.649 ----- -1.293 -0.921 0.642 0.684 RESID 20 (F): -2.740 ----- -0.781 -0.338 -0.125 0.018 RESID 21 (E): 1.391 ----- -0.485 -0.938 -1.942 -1.258 RESID 22 (Y): 5.283 ----- 0.340 -3.315 -0.520 0.464 RESID 23 (N): 2.093 ----- -0.186 -0.732 -1.725 0.034 RESID 24 (G): 0.065 ----- -1.031 -0.109 ----- 0.254 RESID 25 (Q): -2.002 ----- -1.180 -1.369 -0.064 -0.333 RESID 26 (L): 2.869 ----- -0.407 0.224 -3.257 0.205 RESID 27 (I): 5.559 ----- 0.866 0.649 -2.823 -0.084 RESID 28 (K): -1.499 ----- 1.397 1.200 -1.473 0.002 RESID 29 (I): 8.985 ----- 1.662 0.457 -3.613 0.220 RESID 30 (L): 7.402 ----- 1.457 1.734 -4.801 0.835 RESID 31 (S): 1.314 ----- 1.307 -0.612 -1.036 0.265 RESID 32 (K): -4.181 ----- 0.468 0.678 -0.401 -0.150 RESID 33 (N): 3.681 ----- -1.495 -1.111 -2.992 -0.110 RESID 34 (I): -2.012 ----- 0.661 0.383 -3.439 -0.391 RESID 35 (V): 2.784 ----- 0.989 -0.229 -0.533 0.567 RESID 36 (A): -2.352 ----- 0.166 0.505 -0.737 0.258 RESID 37 (V): -4.518 ----- -0.803 -0.259 -1.700 0.289 RESID 38 (G): 1.803 ----- -0.983 0.223 ----- 0.632 RESID 39 (S): -1.362 ----- -1.634 -2.574 -1.567 1.149 RESID 40 (L): -4.758 ----- 2.907 0.822 0.320 -0.900 RESID 41 (R): 3.848 ----- -0.037 1.710 -2.235 -0.585 RESID 42 (R): -7.665 ----- -2.764 0.520 -2.079 -0.259 RESID 43 (E): -3.748 ----- 1.029 -0.839 -2.202 -0.295 RESID 44 (E): -0.406 ----- -1.619 -0.277 -2.048 -0.246 RESID 45 (K): -4.411 ----- 1.150 2.179 -1.602 -0.454 RESID 46 (M): -5.528 ----- -0.040 -2.228 -0.940 0.138 RESID 47 (L): -5.627 ----- 1.004 -2.154 0.414 0.747 RESID 48 (N): -0.218 ----- -0.389 1.619 -1.501 0.473 RESID 49 (D): -0.665 ----- 0.363 -2.300 -2.863 0.064 RESID 50 (V): 0.811 ----- -2.240 0.660 -1.509 0.169 RESID 51 (D): -1.043 ----- -1.497 -0.211 -0.099 0.697 RESID 52 (L): 0.366 ----- -1.358 -0.824 -2.050 0.775 RESID 53 (L): -1.438 ----- -1.399 -1.145 -0.374 0.295 RESID 54 (I): 0.082 ----- -0.074 -1.319 -1.431 0.416 RESID 55 (I): 0.556 ----- 0.342 -2.149 -5.308 0.856 RESID 56 (V): 7.366 ----- 1.433 -0.093 -0.991 0.365 RESID 58 (E): -5.902 ----- -0.417 -1.392 1.454 -1.418 RESID 59 (K): 5.570 ----- 3.337 2.830 -1.375 0.485 RESID 60 (K): -0.146 ----- -0.080 0.789 -2.131 1.432 RESID 61 (L): -6.993 ----- -0.132 -2.365 -0.636 -0.777 RESID 62 (L): 1.434 ----- -0.147 0.384 -1.203 0.161 RESID 63 (K): -3.530 ----- -1.651 0.338 -1.454 -0.521 RESID 64 (H): -4.903 ----- -0.029 -2.040 1.000 0.257 RESID 65 (V): -1.630 ----- -2.625 3.090 -1.492 -0.465 RESID 66 (L): -5.454 ----- ----- 0.249 -3.050 1.487 RESID 68 (N): -5.009 ----- 1.452 -1.498 -1.143 -1.178 RESID 69 (I): -2.454 ----- ----- -0.163 -2.868 -1.242 RESID 70 (R): -1.003 ----- 1.149 -1.241 -1.363 0.104 RESID 71 (I): 0.580 ----- -0.229 0.500 -2.773 -0.082 RESID 72 (K): 4.606 ----- 0.967 2.060 -1.895 0.126 RESID 73 (G): -0.340 ----- -0.473 -0.021 ----- 0.008 RESID 74 (L): -0.414 ----- 0.073 -0.021 -0.346 -0.187 RESID 75 (S): 3.062 ----- 0.356 -0.376 -0.664 0.556 RESID 76 (F): -2.408 ----- -0.836 -1.002 -0.745 0.360 RESID 77 (S): -2.568 ----- -0.446 -0.340 0.080 0.465 RESID 78 (V): -4.447 ----- 0.222 -0.758 0.291 0.095 RESID 79 (K): 0.522 ----- 1.927 3.350 -3.807 0.427 RESID 80 (V): -11.782 ----- ----- -2.028 0.152 -1.065 RESID 81 (C): -5.511 ----- -2.330 1.397 -2.053 1.514 RESID 82 (G): 2.568 ----- -2.512 -2.028 ----- -0.062 RESID 83 (E): -7.201 ----- 1.874 -0.523 0.116 -0.195 RESID 84 (R): -0.303 ----- 0.889 -0.989 1.192 1.339 RESID 85 (K): 3.085 ----- -2.542 -1.940 0.362 0.681 RESID 86 (C): 8.865 ----- -1.024 -2.273 -0.718 0.659 RESID 87 (V): 3.277 ----- 0.638 1.575 -2.179 0.139 RESID 88 (L): -2.292 ----- 0.236 -1.285 -2.214 0.555 RESID 89 (F): -4.051 ----- 1.048 -0.784 -0.623 0.084 RESID 90 (I): -1.155 ----- -1.631 -1.731 1.011 1.300 RESID 91 (E): -2.706 ----- 0.380 -0.800 -2.421 -0.163 RESID 92 (W): 5.855 ----- 0.085 -0.182 -0.679 1.354 RESID 93 (E): 5.304 ----- -0.669 -1.023 -2.328 -0.402 RESID 94 (K): -5.191 ----- -0.354 0.076 -1.845 -0.009 RESID 95 (K): 2.133 ----- 0.290 -0.604 -1.241 0.382 RESID 96 (T): 2.975 ----- 1.344 0.741 -1.153 0.322 RESID 97 (Y): -1.565 ----- -1.025 -0.363 -0.655 0.287 RESID 98 (Q): 4.394 ----- -1.727 0.010 -2.132 0.244 RESID 99 (L): 5.635 ----- -1.570 -1.391 -1.041 0.341 RESID 100 (D): -1.977 ----- -1.578 -2.758 -5.578 1.098 RESID 101 (L): -4.572 ----- -1.235 -2.157 0.369 1.093 RESID 102 (F): 0.036 ----- 0.865 -2.815 1.456 -0.492 RESID 103 (T): -10.175 ----- 0.997 -2.959 1.071 -0.625 RESID 104 (A): -6.896 ----- 1.136 -0.792 0.046 0.165 RESID 105 (L): 0.794 ----- 0.556 -0.882 -2.053 -1.159 RESID 106 (A): -1.234 ----- 3.026 0.981 -1.287 0.033 RESID 107 (E): 0.113 ----- 0.726 0.376 -1.270 1.082 RESID 108 (E): -4.250 ----- 0.242 -1.941 0.403 -0.111 RESID 109 (K): -3.010 ----- -3.383 0.969 -0.474 0.101 RESID 111 (Y): -4.335 ----- 1.662 -2.113 -1.462 -1.851 RESID 112 (A): 2.922 ----- 0.187 0.316 -0.117 0.021 RESID 113 (I): -1.570 ----- 0.170 1.811 0.556 0.401 RESID 114 (F): 1.110 ----- 0.855 -0.614 1.149 -0.507 RESID 115 (H): -2.520 ----- -0.379 -0.420 1.628 0.073 RESID 116 (F): -4.157 ----- 0.069 1.914 -1.683 0.678 RESID 117 (T): 1.115 ----- -2.208 1.502 -1.409 -0.173 RESID 118 (G): -5.290 ----- 4.978 1.265 ----- -1.260 RESID 120 (V): -5.890 ----- -1.016 0.529 -1.968 -0.069 RESID 121 (S): -2.702 ----- -0.565 -0.781 -2.254 0.005 RESID 122 (Y): 0.693 ----- -2.403 -2.219 -0.159 -1.197 RESID 123 (L): -4.669 ----- -0.222 -1.057 -0.186 -0.393 RESID 124 (I): -3.056 ----- -0.873 0.527 0.307 -0.069 RESID 125 (R): -3.777 ----- -0.113 -0.171 -2.528 -0.889 RESID 126 (I): 6.495 ----- 1.310 -0.854 -3.420 0.143 RESID 127 (R): -5.330 ----- 1.005 0.945 -1.579 0.098 RESID 128 (A): 0.401 ----- 1.116 -0.536 0.240 0.854 RESID 129 (A): -0.726 ----- 1.314 -0.148 -1.280 0.126 RESID 130 (L): -0.163 ----- -0.073 -0.589 -1.391 -0.054 RESID 131 (K): 2.793 ----- 1.843 -0.069 0.386 0.861 RESID 132 (K): 1.304 ----- -0.520 -0.601 -0.440 -0.369 RESID 133 (K): 0.584 ----- -1.137 -0.535 -0.941 -0.062 RESID 134 (N): -5.535 ----- 0.712 0.588 -1.184 -0.282 RESID 135 (Y): -0.701 ----- 1.390 0.525 -1.280 0.241 RESID 136 (K): -3.981 ----- 0.240 0.710 -2.218 0.198 RESID 137 (L): 1.138 ----- -1.430 -1.675 1.200 0.187 RESID 140 (Y): 8.812 ----- -1.380 -1.104 -0.758 1.543 RESID 141 (G): 0.280 ----- 9.951 -0.578 ----- 0.030 RESID 142 (L): -3.014 ----- -1.488 -0.655 1.151 -0.453 RESID 143 (F): -3.054 ----- -0.136 -1.440 1.335 -0.037 RESID 144 (K): -3.409 ----- 0.640 0.992 -0.286 -0.131 RESID 145 (N): 3.432 ----- -0.120 0.490 -1.224 0.273 RESID 146 (Q): -0.386 ----- 0.506 -0.443 -1.725 0.396 RESID 147 (T): 0.228 ----- -0.295 0.253 0.330 0.417 RESID 148 (L): -0.835 ----- 1.303 0.327 -1.160 -0.127 RESID 149 (V): 3.191 ----- 1.150 0.488 -3.969 0.706 RESID 151 (L): 8.157 ----- 0.639 0.967 0.824 -0.021 RESID 152 (K): 4.947 ----- -0.177 -1.298 -2.918 0.237 RESID 153 (I): -1.331 ----- 2.377 -0.912 1.031 0.062 RESID 154 (T): -3.471 ----- 1.212 0.321 -0.734 0.084 RESID 155 (T): -6.947 ----- -0.109 -1.605 0.856 -0.275 RESID 156 (E): -1.762 ----- -0.888 -1.883 -0.635 0.435 RESID 157 (K): 0.181 ----- -0.692 1.499 -0.422 0.023 RESID 158 (E): -4.361 ----- 0.224 -1.202 -0.243 -0.565 RESID 159 (L): -1.650 ----- -2.118 -5.138 -2.395 -0.605 RESID 160 (I): 2.439 ----- -0.367 0.818 0.463 0.607 RESID 161 (K): -3.803 ----- 1.903 0.358 -0.763 -0.494 RESID 162 (E): 1.601 ----- -0.041 -0.648 -2.102 0.531 RESID 163 (L): -1.444 ----- -0.557 -0.850 -1.602 0.041 RESID 164 (G): -1.152 ----- 0.001 -0.317 ----- -0.387 RESID 165 (F): -0.401 ----- -0.484 -0.504 0.086 -0.576 RESID 166 (T): 3.451 ----- 2.050 2.829 -2.214 0.876 RESID 167 (Y): 3.961 ----- -1.704 1.026 -2.634 0.703 RESID 168 (R): 1.856 ----- 0.720 -1.478 -1.732 -1.183 RESID 169 (I): 0.173 ----- -1.030 2.777 -4.174 -0.101 RESID 171 (K): -6.846 ----- -1.452 -1.659 0.356 -0.361 RESID 172 (K): -0.054 ----- -0.636 -1.202 -1.898 0.404 RESID 173 (R): 2.327 ----- -2.165 0.498 -1.254 -0.532 DATA CS_STAT_INFO N RMS: 3.804 ppm Count: 164 Average Difference: 0.587 +/- 3.770 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: 1.510 ppm Count: 160 Average Difference: -0.042 +/- 1.515 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 164 Average Difference: 0.270 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 156 Average Difference: 1.073 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 164 Average Difference: -0.101 +/- 0.627 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 115.900 4.037 RESID 2 (L): C 175.307 175.307 175.065 0.242 RESID 2 (L): CA 54.292 54.292 53.853 0.439 RESID 2 (L): CB 42.684 42.684 44.014 -1.330 RESID 2 (L): H 9.251 9.251 8.082 1.169 RESID 3 (T): N 111.335 111.335 110.159 1.176 RESID 3 (T): C 175.854 175.854 175.737 0.117 RESID 3 (T): CA 60.540 60.540 59.896 0.644 RESID 3 (T): CB 70.782 70.782 70.890 -0.108 RESID 3 (T): H 8.677 8.677 8.073 0.604 RESID 4 (L): N 120.988 120.988 123.574 -2.586 RESID 4 (L): C 178.391 178.391 178.240 0.151 RESID 4 (L): CA 58.064 58.064 58.092 -0.028 RESID 4 (L): CB 39.261 39.261 41.998 -2.737 RESID 4 (L): H 7.746 7.746 8.024 -0.278 RESID 5 (I): N 114.236 114.236 114.551 -0.315 RESID 5 (I): C 178.339 178.339 177.883 0.456 RESID 5 (I): CA 63.582 63.582 64.628 -1.046 RESID 5 (I): CB 36.799 36.799 37.152 -0.353 RESID 5 (I): H 7.821 7.821 7.751 0.070 RESID 6 (Q): N 120.399 120.399 120.875 -0.476 RESID 6 (Q): C 178.783 178.783 178.439 0.344 RESID 6 (Q): CA 58.220 58.220 59.130 -0.910 RESID 6 (Q): CB 28.115 28.115 27.973 0.142 RESID 6 (Q): H 7.810 7.810 7.768 0.042 RESID 7 (G): N 106.277 106.277 105.924 0.353 RESID 7 (G): C 174.554 174.554 176.110 -1.556 RESID 7 (G): CA 46.934 46.934 47.122 -0.188 RESID 7 (G): H 8.733 8.733 8.010 0.723 RESID 8 (K): N 119.991 119.991 121.098 -1.107 RESID 8 (K): C 179.433 179.433 178.070 1.363 RESID 8 (K): CA 59.892 59.892 58.172 1.720 RESID 8 (K): CB 31.332 31.332 32.166 -0.834 RESID 8 (K): H 8.688 8.688 7.103 1.585 RESID 9 (K): N 119.175 119.175 120.426 -1.251 RESID 9 (K): CA 59.382 59.382 59.956 -0.574 RESID 9 (K): CB 31.435 31.435 32.426 -0.991 RESID 9 (K): H 8.015 8.015 7.848 0.167 RESID 10 (I): N 120.308 120.308 116.403 3.905 RESID 10 (I): C 177.766 177.766 177.582 0.184 RESID 10 (I): CA 64.676 64.676 64.914 -0.238 RESID 10 (I): CB 36.313 36.313 37.512 -1.199 RESID 10 (I): H 7.967 7.967 8.145 -0.178 RESID 11 (V): N 119.130 119.130 120.833 -1.703 RESID 11 (V): C 176.606 176.606 178.243 -1.637 RESID 11 (V): CA 67.640 67.640 66.615 1.025 RESID 11 (V): CB 30.209 30.209 31.253 -1.044 RESID 11 (V): H 8.128 8.128 7.637 0.491 RESID 12 (N): N 115.822 115.822 116.884 -1.062 RESID 12 (N): C 177.375 177.375 177.629 -0.254 RESID 12 (N): CA 55.970 55.970 55.863 0.107 RESID 12 (N): CB 37.563 37.563 38.498 -0.935 RESID 12 (N): H 8.203 8.203 7.866 0.337 RESID 13 (H): N 117.659 117.659 117.167 0.492 RESID 13 (H): C 177.287 177.287 176.274 1.013 RESID 13 (H): CA 58.687 58.687 57.682 1.005 RESID 13 (H): CB 30.021 30.021 30.360 -0.339 RESID 13 (H): H 7.861 7.861 7.864 -0.003 RESID 14 (L): N 115.595 115.595 118.596 -3.001 RESID 14 (L): C 179.092 179.092 177.586 1.506 RESID 14 (L): CA 56.641 56.641 56.046 0.595 RESID 14 (L): CB 41.020 41.020 42.647 -1.627 RESID 14 (L): H 8.376 8.376 8.154 0.222 RESID 15 (R): N 115.006 115.006 117.820 -2.814 RESID 15 (R): C 176.265 176.265 177.222 -0.957 RESID 15 (R): CA 59.884 59.884 58.058 1.826 RESID 15 (R): CB 29.072 29.072 30.262 -1.190 RESID 15 (R): H 8.074 8.074 7.902 0.172 RESID 16 (S): N 107.778 107.778 113.122 -5.344 RESID 16 (S): C 176.009 176.009 174.855 1.154 RESID 16 (S): CA 57.244 57.244 59.211 -1.967 RESID 16 (S): CB 63.525 63.525 63.458 0.067 RESID 16 (S): H 7.136 7.136 8.229 -1.093 RESID 17 (R): N 121.532 121.532 120.639 0.893 RESID 17 (R): C 174.482 174.482 175.508 -1.026 RESID 17 (R): CA 56.322 56.322 54.886 1.436 RESID 17 (R): CB 31.830 31.830 30.738 1.092 RESID 17 (R): H 7.913 7.913 7.811 0.102 RESID 18 (L): N 121.305 121.305 119.816 1.489 RESID 18 (L): C 176.283 176.283 175.725 0.558 RESID 18 (L): CA 54.698 54.698 55.223 -0.525 RESID 18 (L): CB 43.055 43.055 43.236 -0.181 RESID 18 (L): H 8.812 8.812 7.469 1.343 RESID 19 (A): N 125.293 125.293 122.222 3.071 RESID 19 (A): C 173.780 173.780 175.214 -1.434 RESID 19 (A): CA 50.802 50.802 51.602 -0.800 RESID 19 (A): CB 22.853 22.853 22.462 0.392 RESID 19 (A): H 8.790 8.790 8.186 0.604 RESID 20 (F): N 113.117 113.117 115.965 -2.848 RESID 20 (F): C 172.708 172.708 172.609 0.099 RESID 20 (F): CA 55.598 55.598 57.000 -1.402 RESID 20 (F): CB 41.725 41.725 41.879 -0.154 RESID 20 (F): H 8.925 8.925 8.867 0.058 RESID 21 (E): N 121.532 121.532 121.614 -0.082 RESID 21 (E): C 174.830 174.830 174.918 -0.088 RESID 21 (E): CA 54.963 54.963 55.030 -0.067 RESID 21 (E): CB 30.343 30.343 31.729 -1.385 RESID 21 (E): H 7.972 7.972 9.169 -1.197 RESID 22 (Y): N 125.339 125.339 126.434 -1.095 RESID 22 (Y): C 174.864 174.864 175.321 -0.457 RESID 22 (Y): CA 55.288 55.288 56.604 -1.316 RESID 22 (Y): CB 39.859 39.859 41.143 -1.284 RESID 22 (Y): H 9.016 9.016 8.059 0.957 RESID 23 (N): N 127.024 127.024 126.967 0.057 RESID 23 (N): C 175.410 175.410 174.769 0.641 RESID 23 (N): CA 53.054 53.054 53.474 -0.420 RESID 23 (N): CB 36.261 36.261 37.348 -1.087 RESID 23 (N): H 9.181 9.181 9.320 -0.139 RESID 24 (G): N 102.755 102.755 102.985 -0.230 RESID 24 (G): C 173.626 173.626 174.725 -1.099 RESID 24 (G): CA 44.935 44.935 45.047 -0.112 RESID 24 (G): H 8.666 8.666 8.158 0.508 RESID 25 (Q): N 118.722 118.722 120.288 -1.566 RESID 25 (Q): C 173.657 173.657 174.805 -1.148 RESID 25 (Q): CA 53.233 53.233 54.872 -1.639 RESID 25 (Q): CB 30.805 30.805 30.651 0.154 RESID 25 (Q): H 7.708 7.708 7.902 -0.194 RESID 26 (L): N 123.526 123.526 120.971 2.555 RESID 26 (L): C 175.842 175.842 176.414 -0.572 RESID 26 (L): CA 53.986 53.986 53.622 0.364 RESID 26 (L): CB 40.807 40.807 43.893 -3.086 RESID 26 (L): H 8.543 8.543 8.330 0.213 RESID 27 (I): N 129.462 129.462 124.049 5.413 RESID 27 (I): C 175.085 175.085 174.373 0.712 RESID 27 (I): CA 58.973 58.973 58.759 0.214 RESID 27 (I): CB 35.552 35.552 38.657 -3.105 RESID 27 (I): H 8.989 8.989 8.916 0.073 RESID 28 (K): N 125.157 125.157 126.993 -1.836 RESID 28 (K): C 176.725 176.725 175.399 1.326 RESID 28 (K): CA 56.810 56.810 56.142 0.668 RESID 28 (K): CB 31.817 31.817 33.264 -1.447 RESID 28 (K): H 8.311 8.311 8.394 -0.083 RESID 29 (I): N 125.565 125.565 119.937 5.628 RESID 29 (I): C 175.685 175.685 174.192 1.493 RESID 29 (I): CA 60.405 60.405 60.072 0.333 RESID 29 (I): CB 37.031 37.031 40.504 -3.473 RESID 29 (I): H 8.209 8.209 8.231 -0.022 RESID 30 (L): N 127.831 127.831 120.918 6.913 RESID 30 (L): C 178.794 178.794 176.596 2.198 RESID 30 (L): CA 54.443 54.443 52.815 1.628 RESID 30 (L): CB 40.836 40.836 45.943 -5.107 RESID 30 (L): H 9.027 9.027 8.152 0.875 RESID 31 (S): N 116.864 116.864 115.735 1.129 RESID 31 (S): C 177.464 177.464 176.120 1.344 RESID 31 (S): CA 61.180 61.180 62.107 -0.927 RESID 31 (S): CB 62.105 62.105 63.161 -1.056 RESID 31 (S): H 8.887 8.887 8.696 0.191 RESID 32 (K): N 114.825 114.825 118.919 -4.094 RESID 32 (K): C 176.243 176.243 175.740 0.503 RESID 32 (K): CA 57.292 57.292 56.857 0.435 RESID 32 (K): CB 30.266 30.266 30.774 -0.508 RESID 32 (K): H 8.290 8.290 8.376 -0.086 RESID 33 (N): N 117.564 117.564 113.911 3.653 RESID 33 (N): C 172.253 172.253 173.649 -1.396 RESID 33 (N): CA 52.091 52.091 53.136 -1.044 RESID 33 (N): CB 38.339 38.339 41.487 -3.148 RESID 33 (N): H 8.051 8.051 8.158 -0.107 RESID 34 (I): N 118.949 118.949 120.126 -1.177 RESID 34 (I): C 175.343 175.343 175.205 0.138 RESID 34 (I): CA 60.553 60.553 59.195 1.358 RESID 34 (I): CB 38.867 38.867 40.436 -1.569 RESID 34 (I): H 7.670 7.670 8.083 -0.413 RESID 35 (V): N 128.355 128.355 124.543 3.812 RESID 35 (V): C 175.543 175.543 174.319 1.224 RESID 35 (V): CA 60.014 60.014 60.563 -0.549 RESID 35 (V): CB 34.231 34.231 36.264 -2.033 RESID 35 (V): H 9.698 9.698 9.224 0.474 RESID 36 (A): N 129.553 129.553 131.414 -1.861 RESID 36 (A): C 177.015 177.015 176.811 0.204 RESID 36 (A): CA 52.396 52.396 51.226 1.170 RESID 36 (A): CB 17.622 17.622 18.311 -0.690 RESID 36 (A): H 8.917 8.917 8.592 0.325 RESID 37 (V): N 115.006 115.006 120.087 -5.081 RESID 37 (V): C 174.649 174.649 175.957 -1.308 RESID 37 (V): CA 59.321 59.321 59.429 -0.108 RESID 37 (V): CB 32.386 32.386 33.938 -1.552 RESID 37 (V): H 8.214 8.214 7.692 0.522 RESID 38 (G): N 109.387 109.387 107.996 1.391 RESID 38 (G): C 174.152 174.152 175.754 -1.602 RESID 38 (G): CA 45.497 45.497 45.960 -0.463 RESID 38 (G): H 8.677 8.677 7.859 0.818 RESID 39 (S): N 116.776 116.776 119.711 -2.935 RESID 39 (S): C 175.129 175.129 176.576 -1.447 RESID 39 (S): CA 60.036 60.036 61.607 -1.571 RESID 39 (S): CB 61.522 61.522 63.051 -1.530 RESID 39 (S): H 9.705 9.705 8.547 1.158 RESID 40 (L): N 113.696 113.696 120.488 -6.792 RESID 40 (L): C 180.558 180.558 178.299 2.259 RESID 40 (L): CA 58.373 58.373 56.862 1.511 RESID 40 (L): CB 41.877 41.877 40.781 1.096 RESID 40 (L): H 7.311 7.311 8.024 -0.713 RESID 41 (R): N 121.162 121.162 116.087 5.075 RESID 41 (R): C 176.964 176.964 177.505 -0.541 RESID 41 (R): CA 58.451 58.451 56.712 1.739 RESID 41 (R): CB 28.205 28.205 30.671 -2.466 RESID 41 (R): H 6.999 6.999 7.673 -0.674 RESID 42 (R): N 111.109 111.109 119.097 -7.988 RESID 42 (R): C 172.564 172.564 176.402 -3.838 RESID 42 (R): CA 56.380 56.380 56.950 -0.570 RESID 42 (R): CB 28.349 28.349 31.246 -2.897 RESID 42 (R): H 7.041 7.041 7.619 -0.578 RESID 43 (E): N 111.924 111.924 116.315 -4.391 RESID 43 (E): C 176.202 176.202 175.038 1.164 RESID 43 (E): CA 56.454 56.454 57.284 -0.830 RESID 43 (E): CB 25.301 25.301 27.215 -1.914 RESID 43 (E): H 7.757 7.757 8.528 -0.771 RESID 44 (E): N 117.861 117.861 117.919 -0.058 RESID 44 (E): C 175.197 175.197 175.838 -0.641 RESID 44 (E): CA 56.128 56.128 55.564 0.564 RESID 44 (E): CB 28.559 28.559 30.562 -2.003 RESID 44 (E): H 7.461 7.461 7.578 -0.117 RESID 45 (K): N 115.051 115.051 120.889 -5.838 RESID 45 (K): C 177.733 177.733 176.649 1.084 RESID 45 (K): CA 59.055 59.055 57.914 1.141 RESID 45 (K): CB 32.027 32.027 33.165 -1.138 RESID 45 (K): H 8.123 8.123 8.755 -0.632 RESID 46 (M): N 114.009 114.009 119.840 -5.831 RESID 46 (M): C 174.067 174.067 174.637 -0.570 RESID 46 (M): CA 52.477 52.477 53.903 -1.426 RESID 46 (M): CB 33.974 33.974 33.912 0.062 RESID 46 (M): H 7.767 7.767 7.587 0.180 RESID 47 (L): N 120.263 120.263 123.191 -2.928 RESID 47 (L): C 177.669 177.669 175.844 1.825 RESID 47 (L): CA 52.201 52.201 52.917 -0.716 RESID 47 (L): CB 42.908 42.908 44.178 -1.270 RESID 47 (L): H 9.481 9.481 8.099 1.382 RESID 48 (N): N 118.632 118.632 117.491 1.141 RESID 48 (N): C 174.715 174.715 174.354 0.361 RESID 48 (N): CA 55.501 55.501 53.793 1.708 RESID 48 (N): CB 38.828 38.828 41.129 -2.300 RESID 48 (N): H 9.388 9.388 8.994 0.394 RESID 49 (D): N 115.867 115.867 115.520 0.347 RESID 49 (D): C 174.111 174.111 174.370 -0.259 RESID 49 (D): CA 51.201 51.201 52.768 -1.567 RESID 49 (D): CB 40.077 40.077 44.078 -4.001 RESID 49 (D): H 7.670 7.670 7.788 -0.118 RESID 50 (V): N 119.185 119.185 117.730 1.455 RESID 50 (V): C 172.333 172.333 174.715 -2.382 RESID 50 (V): CA 61.915 61.915 60.742 1.173 RESID 50 (V): CB 32.965 32.965 33.813 -0.848 RESID 50 (V): H 8.339 8.339 7.779 0.560 RESID 51 (D): N 124.704 124.704 125.333 -0.629 RESID 51 (D): C 173.725 173.725 175.171 -1.446 RESID 51 (D): CA 53.028 53.028 53.151 -0.123 RESID 51 (D): CB 43.829 43.829 44.148 -0.319 RESID 51 (D): H 8.984 8.984 8.331 0.653 RESID 52 (L): N 120.943 120.943 121.948 -1.005 RESID 52 (L): C 173.045 173.045 174.522 -1.477 RESID 52 (L): CA 52.871 52.871 54.504 -1.633 RESID 52 (L): CB 44.253 44.253 46.931 -2.678 RESID 52 (L): H 9.081 9.081 8.479 0.602 RESID 53 (L): N 123.027 123.027 122.830 0.197 RESID 53 (L): C 173.750 173.750 175.043 -1.293 RESID 53 (L): CA 52.333 52.333 53.618 -1.285 RESID 53 (L): CB 45.008 45.008 46.105 -1.097 RESID 53 (L): H 9.146 9.146 9.145 0.001 RESID 54 (I): N 126.562 126.562 125.200 1.362 RESID 54 (I): C 175.132 175.132 175.293 -0.161 RESID 54 (I): CA 58.598 58.598 60.013 -1.415 RESID 54 (I): CB 38.561 38.561 39.678 -1.117 RESID 54 (I): H 9.440 9.440 9.085 0.355 RESID 55 (I): N 126.879 126.879 128.548 -1.669 RESID 55 (I): C 175.655 175.655 175.075 0.580 RESID 55 (I): CA 57.561 57.561 60.230 -2.668 RESID 55 (I): CB 34.306 34.306 40.225 -5.920 RESID 55 (I): H 9.381 9.381 7.921 1.460 RESID 56 (V): N 128.936 128.936 123.332 5.604 RESID 56 (V): C 176.389 176.389 174.527 1.862 RESID 56 (V): CA 58.630 58.630 58.311 0.319 RESID 56 (V): CB 32.784 32.784 33.383 -0.599 RESID 56 (V): H 9.227 9.227 8.660 0.567 RESID 58 (E): N 112.423 112.423 118.132 -5.709 RESID 58 (E): C 175.946 175.946 176.333 -0.387 RESID 58 (E): CA 54.300 54.300 54.993 -0.693 RESID 58 (E): CB 32.097 32.097 31.144 0.953 RESID 58 (E): H 6.685 6.685 7.947 -1.262 RESID 59 (K): N 125.293 125.293 119.859 5.434 RESID 59 (K): C 179.248 179.248 175.782 3.466 RESID 59 (K): CA 59.774 59.774 56.506 3.268 RESID 59 (K): CB 31.077 31.077 32.561 -1.484 RESID 59 (K): H 9.108 9.108 8.663 0.445 RESID 60 (K): N 117.408 117.408 116.520 0.888 RESID 60 (K): C 177.198 177.198 177.177 0.021 RESID 60 (K): CA 58.213 58.213 56.373 1.840 RESID 60 (K): CB 30.583 30.583 32.937 -2.354 RESID 60 (K): H 9.102 9.102 7.296 1.806 RESID 61 (L): N 114.779 114.779 121.192 -6.413 RESID 61 (L): C 178.790 178.790 178.745 0.045 RESID 61 (L): CA 55.024 55.024 57.233 -2.209 RESID 61 (L): CB 40.864 40.864 41.497 -0.633 RESID 61 (L): H 7.455 7.455 7.852 -0.397 RESID 62 (L): N 119.629 119.629 118.239 1.390 RESID 62 (L): C 177.762 177.762 178.064 -0.302 RESID 62 (L): CA 58.198 58.198 57.780 0.418 RESID 62 (L): CB 40.731 40.731 41.840 -1.109 RESID 62 (L): H 7.714 7.714 7.339 0.375 RESID 63 (K): N 112.921 112.921 116.469 -3.548 RESID 63 (K): C 175.386 175.386 177.701 -2.315 RESID 63 (K): CA 57.356 57.356 57.102 0.254 RESID 63 (K): CB 30.963 30.963 32.693 -1.730 RESID 63 (K): H 7.751 7.751 8.215 -0.464 RESID 64 (H): N 112.468 112.468 117.527 -5.059 RESID 64 (H): C 176.081 176.081 176.775 -0.694 RESID 64 (H): CA 55.769 55.769 57.665 -1.896 RESID 64 (H): CB 32.370 32.370 30.855 1.515 RESID 64 (H): H 7.697 7.697 7.641 0.056 RESID 65 (V): N 117.499 117.499 116.317 1.182 RESID 65 (V): C 174.301 174.301 176.418 -2.117 RESID 65 (V): CA 66.330 66.330 63.555 2.775 RESID 65 (V): CB 29.360 29.360 30.975 -1.615 RESID 65 (V): H 6.917 6.917 7.113 -0.196 RESID 66 (L): N 113.873 113.873 119.779 -5.906 RESID 66 (L): CA 57.850 57.850 57.969 -0.119 RESID 66 (L): CB 36.058 36.058 39.327 -3.269 RESID 66 (L): H 9.102 9.102 8.174 0.928 RESID 68 (N): N 110.792 110.792 116.659 -5.867 RESID 68 (N): C 174.877 174.877 173.343 1.534 RESID 68 (N): CA 50.815 50.815 52.661 -1.846 RESID 68 (N): CB 40.311 40.311 41.009 -0.698 RESID 68 (N): H 7.234 7.234 8.422 -1.188 RESID 69 (I): N 122.348 122.348 124.244 -1.896 RESID 69 (I): CA 59.912 59.912 60.614 -0.702 RESID 69 (I): CB 38.038 38.038 40.401 -2.362 RESID 69 (I): H 7.428 7.428 8.783 -1.355 RESID 70 (R): N 125.701 125.701 127.534 -1.833 RESID 70 (R): C 174.596 174.596 173.534 1.062 RESID 70 (R): CA 53.161 53.161 54.655 -1.494 RESID 70 (R): CB 32.453 32.453 34.975 -2.522 RESID 70 (R): H 9.083 9.083 8.760 0.323 RESID 71 (I): N 118.496 118.496 118.659 -0.163 RESID 71 (I): C 175.625 175.625 174.904 0.721 RESID 71 (I): CA 59.776 59.776 58.894 0.882 RESID 71 (I): CB 37.967 37.967 40.830 -2.863 RESID 71 (I): H 7.864 7.864 7.718 0.146 RESID 72 (K): N 127.423 127.423 125.352 2.071 RESID 72 (K): C 177.659 177.659 176.534 1.125 RESID 72 (K): CA 57.428 57.428 55.020 2.408 RESID 72 (K): CB 31.374 31.374 32.762 -1.388 RESID 72 (K): H 8.720 8.720 8.377 0.343 RESID 73 (G): N 112.604 112.604 112.632 -0.028 RESID 73 (G): C 173.729 173.729 174.001 -0.272 RESID 73 (G): CA 45.831 45.831 45.382 0.449 RESID 73 (G): H 8.930 8.930 8.878 0.052 RESID 74 (L): N 119.538 119.538 119.823 -0.285 RESID 74 (L): C 175.802 175.802 175.211 0.591 RESID 74 (L): CA 53.661 53.661 54.012 -0.351 RESID 74 (L): CB 44.053 44.053 45.338 -1.285 RESID 74 (L): H 7.547 7.547 8.006 -0.459 RESID 75 (S): N 118.994 118.994 116.794 2.200 RESID 75 (S): C 173.111 173.111 173.152 -0.041 RESID 75 (S): CA 57.696 57.696 58.267 -0.571 RESID 75 (S): CB 63.073 63.073 63.886 -0.813 RESID 75 (S): H 9.076 9.076 8.742 0.334 RESID 76 (F): N 117.802 117.802 121.185 -3.383 RESID 76 (F): C 173.564 173.564 174.667 -1.103 RESID 76 (F): CA 55.409 55.409 56.185 -0.777 RESID 76 (F): CB 41.843 41.843 42.584 -0.741 RESID 76 (F): H 8.119 8.119 7.735 0.384 RESID 77 (S): N 113.918 113.918 118.004 -4.086 RESID 77 (S): C 173.194 173.194 173.481 -0.287 RESID 77 (S): CA 55.999 55.999 57.305 -1.306 RESID 77 (S): CB 65.218 65.218 65.257 -0.039 RESID 77 (S): H 8.989 8.989 8.734 0.255 RESID 78 (V): N 123.662 123.662 126.793 -3.131 RESID 78 (V): C 176.057 176.057 176.187 -0.130 RESID 78 (V): CA 62.091 62.091 62.476 -0.385 RESID 78 (V): CB 32.294 32.294 31.320 0.974 RESID 78 (V): H 8.995 8.995 8.996 -0.001 RESID 79 (K): N 129.417 129.417 128.945 0.472 RESID 79 (K): C 176.436 176.436 174.802 1.634 RESID 79 (K): CA 57.652 57.652 54.367 3.285 RESID 79 (K): CB 32.473 32.473 36.373 -3.900 RESID 79 (K): H 9.425 9.425 8.855 0.570 RESID 80 (V): N 108.616 108.616 119.185 -10.569 RESID 80 (V): CA 59.097 59.097 60.197 -1.100 RESID 80 (V): CB 34.082 34.082 34.378 -0.296 RESID 80 (V): H 7.380 7.380 8.419 -1.039 RESID 81 (C): N 123.254 123.254 127.692 -4.438 RESID 81 (C): C 172.053 172.053 174.515 -2.462 RESID 81 (C): CA 59.739 59.739 58.488 1.251 RESID 81 (C): CB 27.332 27.332 29.390 -2.058 RESID 81 (C): H 9.759 9.759 8.251 1.508 RESID 82 (G): N 118.450 118.450 114.599 3.851 RESID 82 (G): C 171.814 171.814 174.570 -2.756 RESID 82 (G): CA 44.353 44.353 46.851 -2.498 RESID 82 (G): H 8.537 8.537 8.693 -0.156 RESID 83 (E): N 113.964 113.964 122.079 -8.115 RESID 83 (E): C 179.320 179.320 177.427 1.893 RESID 83 (E): CA 57.675 57.675 57.109 0.566 RESID 83 (E): CB 29.907 29.907 30.252 -0.345 RESID 83 (E): H 8.473 8.473 8.708 -0.235 RESID 84 (R): N 117.544 117.544 118.611 -1.067 RESID 84 (R): C 177.252 177.252 176.490 0.762 RESID 84 (R): CA 54.504 54.504 55.644 -1.140 RESID 84 (R): CB 31.546 31.546 31.021 0.525 RESID 84 (R): H 9.760 9.760 8.147 1.613 RESID 85 (K): N 124.160 124.160 119.247 4.913 RESID 85 (K): C 173.379 173.379 175.801 -2.422 RESID 85 (K): CA 55.232 55.232 56.090 -0.858 RESID 85 (K): CB 34.212 34.212 34.166 0.046 RESID 85 (K): H 8.494 8.494 7.770 0.724 RESID 86 (C): N 126.472 126.472 119.066 7.406 RESID 86 (C): C 171.935 171.935 172.196 -0.261 RESID 86 (C): CA 55.878 55.878 57.486 -1.608 RESID 86 (C): CB 30.304 30.304 29.651 0.653 RESID 86 (C): H 9.221 9.221 8.553 0.668 RESID 87 (V): N 126.426 126.426 126.746 -0.320 RESID 87 (V): C 173.760 173.760 172.934 0.826 RESID 87 (V): CA 61.333 61.333 59.529 1.804 RESID 87 (V): CB 33.338 33.338 35.493 -2.155 RESID 87 (V): H 8.623 8.623 7.988 0.635 RESID 88 (L): N 125.701 125.701 127.971 -2.270 RESID 88 (L): C 175.424 175.424 175.269 0.155 RESID 88 (L): CA 52.085 52.085 53.438 -1.353 RESID 88 (L): CB 44.544 44.544 46.283 -1.739 RESID 88 (L): H 9.592 9.592 8.981 0.611 RESID 89 (F): N 118.314 118.314 122.852 -4.538 RESID 89 (F): C 177.068 177.068 176.117 0.951 RESID 89 (F): CA 55.875 55.875 56.675 -0.800 RESID 89 (F): CB 38.837 38.837 39.067 -0.230 RESID 89 (F): H 8.979 8.979 8.857 0.122 RESID 90 (I): N 119.039 119.039 119.547 -0.508 RESID 90 (I): C 173.692 173.692 175.339 -1.647 RESID 90 (I): CA 58.672 58.672 60.212 -1.540 RESID 90 (I): CB 40.183 40.183 39.507 0.676 RESID 90 (I): H 9.447 9.447 8.187 1.260 RESID 91 (E): N 122.801 122.801 124.604 -1.803 RESID 91 (E): C 175.565 175.565 175.112 0.453 RESID 91 (E): CA 54.465 54.465 55.016 -0.551 RESID 91 (E): CB 29.662 29.662 31.794 -2.131 RESID 91 (E): H 8.360 8.360 8.766 -0.406 RESID 92 (W): N 126.018 126.018 119.553 6.465 RESID 92 (W): C 175.070 175.070 175.164 -0.094 RESID 92 (W): CA 56.190 56.190 56.746 -0.556 RESID 92 (W): CB 30.582 30.582 31.029 -0.447 RESID 92 (W): H 9.425 9.425 8.250 1.175 RESID 93 (E): N 126.381 126.381 120.274 6.107 RESID 93 (E): C 175.637 175.637 175.654 -0.017 RESID 93 (E): CA 56.769 56.769 57.720 -0.951 RESID 93 (E): CB 25.944 25.944 28.054 -2.110 RESID 93 (E): H 8.914 8.914 9.200 -0.286 RESID 94 (K): N 107.891 107.891 112.063 -4.172 RESID 94 (K): C 175.359 175.359 175.663 -0.304 RESID 94 (K): CA 57.429 57.429 57.061 0.368 RESID 94 (K): CB 28.642 28.642 30.860 -2.218 RESID 94 (K): H 8.634 8.634 8.498 0.136 RESID 95 (K): N 120.490 120.490 118.624 1.866 RESID 95 (K): C 174.369 174.369 174.225 0.144 RESID 95 (K): CA 54.353 54.353 55.015 -0.662 RESID 95 (K): CB 34.463 34.463 35.959 -1.496 RESID 95 (K): H 7.924 7.924 7.563 0.361 RESID 96 (T): N 115.278 115.278 112.272 3.006 RESID 96 (T): C 174.317 174.317 173.285 1.032 RESID 96 (T): CA 61.203 61.203 60.264 0.939 RESID 96 (T): CB 69.348 69.348 70.455 -1.107 RESID 96 (T): H 7.967 7.967 7.745 0.222 RESID 97 (Y): N 123.254 123.254 124.768 -1.514 RESID 97 (Y): C 173.320 173.320 174.824 -1.504 RESID 97 (Y): CA 55.884 55.884 55.780 0.104 RESID 97 (Y): CB 41.136 41.136 41.617 -0.481 RESID 97 (Y): H 9.232 9.232 9.021 0.211 RESID 98 (Q): N 122.574 122.574 119.238 3.336 RESID 98 (Q): C 172.781 172.781 174.197 -1.416 RESID 98 (Q): CA 55.171 55.171 55.191 -0.020 RESID 98 (Q): CB 28.399 28.399 30.459 -2.060 RESID 98 (Q): H 9.000 9.000 8.906 0.094 RESID 99 (L): N 130.218 130.218 126.276 3.942 RESID 99 (L): C 172.806 172.806 174.388 -1.582 RESID 99 (L): CA 52.050 52.050 53.400 -1.350 RESID 99 (L): CB 44.752 44.752 45.080 -0.328 RESID 99 (L): H 9.246 9.246 8.992 0.254 RESID 100 (D): N 124.931 124.931 127.274 -2.343 RESID 100 (D): C 172.626 172.626 174.115 -1.489 RESID 100 (D): CA 50.430 50.430 53.441 -3.011 RESID 100 (D): CB 37.328 37.328 43.064 -5.736 RESID 100 (D): H 9.253 9.253 8.363 0.890 RESID 101 (L): N 119.402 119.402 123.827 -4.425 RESID 101 (L): C 173.869 173.869 174.898 -1.029 RESID 101 (L): CA 51.655 51.655 53.511 -1.856 RESID 101 (L): CB 44.166 44.166 44.161 0.005 RESID 101 (L): H 8.726 8.726 7.627 1.099 RESID 102 (F): N 117.952 117.952 117.914 0.038 RESID 102 (F): C 175.853 175.853 174.901 0.952 RESID 102 (F): CA 53.282 53.282 56.466 -3.184 RESID 102 (F): CB 41.824 41.824 40.866 0.958 RESID 102 (F): H 8.236 8.236 8.667 -0.431 RESID 103 (T): N 106.853 106.853 117.694 -10.841 RESID 103 (T): C 175.154 175.154 174.209 0.945 RESID 103 (T): CA 57.685 57.685 60.544 -2.858 RESID 103 (T): CB 71.037 71.037 69.716 1.321 RESID 103 (T): H 7.917 7.917 8.628 -0.711 RESID 104 (A): N 122.348 122.348 129.390 -7.042 RESID 104 (A): C 175.947 175.947 174.844 1.103 RESID 104 (A): CA 49.807 49.807 50.593 -0.786 RESID 104 (A): CB 22.428 22.428 22.307 0.121 RESID 104 (A): H 8.930 8.930 8.496 0.434 RESID 105 (L): N 119.855 119.855 118.595 1.260 RESID 105 (L): C 179.628 179.628 179.050 0.578 RESID 105 (L): CA 53.123 53.123 53.668 -0.545 RESID 105 (L): CB 41.334 41.334 43.279 -1.945 RESID 105 (L): H 8.316 8.316 9.166 -0.850 RESID 106 (A): N 123.662 123.662 124.400 -0.738 RESID 106 (A): C 181.056 181.056 179.293 1.763 RESID 106 (A): CA 56.349 56.349 55.329 1.020 RESID 106 (A): CB 17.315 17.315 18.378 -1.063 RESID 106 (A): H 8.306 8.306 8.546 -0.240 RESID 107 (E): N 114.825 114.825 115.810 -0.985 RESID 107 (E): C 177.854 177.854 176.906 0.948 RESID 107 (E): CA 58.386 58.386 58.137 0.249 RESID 107 (E): CB 27.844 27.844 28.412 -0.568 RESID 107 (E): H 9.754 9.754 8.773 0.981 RESID 108 (E): N 115.097 115.097 118.322 -3.225 RESID 108 (E): C 178.001 178.001 177.302 0.699 RESID 108 (E): CA 54.926 54.926 56.349 -1.423 RESID 108 (E): CB 30.001 30.001 29.857 0.144 RESID 108 (E): H 7.859 7.859 7.685 0.174 RESID 109 (K): N 118.360 118.360 121.600 -3.240 RESID 109 (K): C 172.691 172.691 176.307 -3.616 RESID 109 (K): CA 62.902 62.902 62.347 0.555 RESID 109 (K): CB 30.541 30.541 30.712 -0.171 RESID 109 (K): H 7.660 7.660 7.422 0.238 RESID 111 (Y): N 114.054 114.054 118.924 -4.870 RESID 111 (Y): C 179.764 179.764 177.965 1.799 RESID 111 (Y): CA 58.998 58.998 60.520 -1.522 RESID 111 (Y): CB 35.956 35.956 37.242 -1.286 RESID 111 (Y): H 6.583 6.583 8.313 -1.730 RESID 112 (A): N 124.749 124.749 122.456 2.293 RESID 112 (A): C 179.430 179.430 179.608 -0.178 RESID 112 (A): CA 54.969 54.969 55.281 -0.311 RESID 112 (A): CB 18.812 18.812 18.676 0.136 RESID 112 (A): H 8.753 8.753 8.955 -0.202 RESID 113 (I): N 119.130 119.130 119.797 -0.667 RESID 113 (I): C 178.646 178.646 178.672 -0.026 RESID 113 (I): CA 66.401 66.401 64.550 1.851 RESID 113 (I): CB 37.237 37.237 36.595 0.642 RESID 113 (I): H 8.946 8.946 8.404 0.542 RESID 114 (F): N 121.758 121.758 120.893 0.865 RESID 114 (F): C 177.954 177.954 176.999 0.955 RESID 114 (F): CA 59.777 59.777 61.609 -1.832 RESID 114 (F): CB 39.064 39.064 38.599 0.465 RESID 114 (F): H 7.940 7.940 8.381 -0.441 RESID 115 (H): N 116.547 116.547 119.573 -3.026 RESID 115 (H): C 176.161 176.161 176.649 -0.488 RESID 115 (H): CA 59.119 59.119 59.376 -0.257 RESID 115 (H): CB 31.067 31.067 29.569 1.498 RESID 115 (H): H 7.767 7.767 8.115 -0.348 RESID 116 (F): N 109.387 109.387 113.609 -4.222 RESID 116 (F): C 177.282 177.282 176.832 0.450 RESID 116 (F): CA 61.434 61.434 59.946 1.488 RESID 116 (F): CB 37.255 37.255 38.955 -1.700 RESID 116 (F): H 8.989 8.989 8.354 0.635 RESID 117 (T): N 116.864 116.864 113.818 3.046 RESID 117 (T): C 172.889 172.889 175.050 -2.161 RESID 117 (T): CA 66.997 66.997 64.829 2.168 RESID 117 (T): CB 67.948 67.948 69.726 -1.778 RESID 117 (T): H 7.988 7.988 7.915 0.073 RESID 118 (G): N 103.320 103.320 109.191 -5.871 RESID 118 (G): C 176.912 176.912 171.561 5.351 RESID 118 (G): CA 44.182 44.182 42.856 1.326 RESID 118 (G): H 6.550 6.550 7.270 -0.720 RESID 120 (V): N 120.671 120.671 126.870 -6.199 RESID 120 (V): C 176.283 176.283 177.224 -0.941 RESID 120 (V): CA 66.940 66.940 65.635 1.306 RESID 120 (V): CB 29.852 29.852 31.839 -1.987 RESID 120 (V): H 8.408 8.408 8.532 -0.124 RESID 121 (S): N 111.789 111.789 114.099 -2.310 RESID 121 (S): C 175.658 175.658 176.670 -1.012 RESID 121 (S): CA 60.814 60.814 61.672 -0.858 RESID 121 (S): CB 60.253 60.253 62.428 -2.175 RESID 121 (S): H 8.290 8.290 8.308 -0.018 RESID 122 (Y): N 123.254 123.254 122.183 1.071 RESID 122 (Y): C 174.611 174.611 177.298 -2.687 RESID 122 (Y): CA 58.546 58.546 61.326 -2.780 RESID 122 (Y): CB 38.139 38.139 38.384 -0.245 RESID 122 (Y): H 6.303 6.303 7.777 -1.474 RESID 123 (L): N 114.825 114.825 119.520 -4.695 RESID 123 (L): C 178.891 178.891 179.218 -0.327 RESID 123 (L): CA 56.779 56.779 57.905 -1.126 RESID 123 (L): CB 40.638 40.638 40.911 -0.273 RESID 123 (L): H 6.965 6.965 7.344 -0.379 RESID 124 (I): N 114.915 114.915 118.227 -3.312 RESID 124 (I): C 177.187 177.187 177.773 -0.586 RESID 124 (I): CA 64.431 64.431 65.467 -1.036 RESID 124 (I): CB 36.555 36.555 37.358 -0.804 RESID 124 (I): H 7.531 7.531 7.659 -0.128 RESID 125 (R): N 115.278 115.278 119.832 -4.554 RESID 125 (R): C 178.473 178.473 178.632 -0.159 RESID 125 (R): CA 58.459 58.459 58.737 -0.278 RESID 125 (R): CB 27.079 27.079 29.386 -2.307 RESID 125 (R): H 6.809 6.809 7.562 -0.753 RESID 126 (I): N 124.160 124.160 119.099 5.061 RESID 126 (I): C 178.172 178.172 177.311 0.861 RESID 126 (I): CA 60.927 60.927 62.126 -1.199 RESID 126 (I): CB 34.466 34.466 37.553 -3.087 RESID 126 (I): H 7.408 7.408 7.403 0.005 RESID 127 (R): N 117.136 117.136 121.129 -3.993 RESID 127 (R): C 179.227 179.227 178.870 0.357 RESID 127 (R): CA 60.216 60.216 60.008 0.208 RESID 127 (R): CB 27.789 27.789 29.561 -1.772 RESID 127 (R): H 8.230 8.230 8.110 0.120 RESID 128 (A): N 121.305 121.305 120.767 0.538 RESID 128 (A): C 179.933 179.933 179.026 0.907 RESID 128 (A): CA 54.706 54.706 55.156 -0.450 RESID 128 (A): CB 18.338 18.338 18.177 0.161 RESID 128 (A): H 8.666 8.666 8.016 0.650 RESID 129 (A): N 120.943 120.943 121.534 -0.591 RESID 129 (A): C 181.336 181.336 179.782 1.554 RESID 129 (A): CA 54.708 54.708 54.855 -0.147 RESID 129 (A): CB 16.860 16.860 18.243 -1.383 RESID 129 (A): H 7.837 7.837 7.497 0.340 RESID 130 (L): N 117.726 117.726 117.464 0.262 RESID 130 (L): C 179.432 179.432 179.703 -0.271 RESID 130 (L): CA 57.176 57.176 57.662 -0.486 RESID 130 (L): CB 40.566 40.566 41.865 -1.299 RESID 130 (L): H 8.114 8.114 8.210 -0.096 RESID 131 (K): N 124.115 124.115 121.959 2.156 RESID 131 (K): C 181.452 181.452 179.440 2.012 RESID 131 (K): CA 58.886 58.886 58.972 -0.086 RESID 131 (K): CB 32.198 32.198 31.841 0.357 RESID 131 (K): H 8.849 8.849 8.256 0.593 RESID 132 (K): N 119.447 119.447 118.162 1.285 RESID 132 (K): C 177.607 177.607 177.819 -0.212 RESID 132 (K): CA 57.952 57.952 58.514 -0.562 RESID 132 (K): CB 31.425 31.425 31.848 -0.423 RESID 132 (K): H 7.778 7.778 7.992 -0.214 RESID 133 (K): N 116.638 116.638 114.768 1.870 RESID 133 (K): C 174.681 174.681 176.137 -1.456 RESID 133 (K): CA 55.078 55.078 55.134 -0.056 RESID 133 (K): CB 31.640 31.640 32.617 -0.977 RESID 133 (K): H 7.617 7.617 7.744 -0.127 RESID 134 (N): N 110.792 110.792 117.815 -7.023 RESID 134 (N): C 174.034 174.034 172.869 1.165 RESID 134 (N): CA 54.615 54.615 54.009 0.606 RESID 134 (N): CB 36.052 36.052 36.842 -0.790 RESID 134 (N): H 8.123 8.123 8.448 -0.325 RESID 135 (Y): N 115.867 115.867 115.987 -0.120 RESID 135 (Y): C 175.122 175.122 174.638 0.484 RESID 135 (Y): CA 56.752 56.752 57.249 -0.497 RESID 135 (Y): CB 41.916 41.916 43.413 -1.497 RESID 135 (Y): H 8.133 8.133 7.811 0.322 RESID 136 (K): N 119.870 119.870 121.069 -1.199 RESID 136 (K): C 174.324 174.324 175.841 -1.517 RESID 136 (K): CA 55.181 55.181 55.505 -0.324 RESID 136 (K): CB 34.073 34.073 33.456 0.617 RESID 136 (K): H 9.234 9.234 8.573 0.661 RESID 137 (L): N 129.708 129.708 124.332 5.376 RESID 137 (L): C 173.798 173.798 175.268 -1.470 RESID 137 (L): CA 52.834 52.834 56.053 -3.219 RESID 137 (L): CB 44.983 44.983 41.801 3.182 RESID 137 (L): H 8.959 8.959 8.104 0.855 RESID 140 (Y): N 120.580 120.580 112.650 7.930 RESID 140 (Y): C 174.705 174.705 175.577 -0.872 RESID 140 (Y): CA 56.452 56.452 57.810 -1.358 RESID 140 (Y): CB 38.301 38.301 38.589 -0.288 RESID 140 (Y): H 8.962 8.962 7.284 1.678 RESID 141 (G): N 104.986 104.986 105.513 -0.527 RESID 141 (G): C 181.854 181.854 172.162 9.692 RESID 141 (G): CA 44.122 44.122 44.698 -0.576 RESID 141 (G): H 7.555 7.555 7.480 0.075 RESID 142 (L): N 118.269 118.269 122.594 -4.325 RESID 142 (L): C 174.067 174.067 175.518 -1.451 RESID 142 (L): CA 52.502 52.502 53.076 -0.574 RESID 142 (L): CB 44.542 44.542 42.789 1.753 RESID 142 (L): H 7.794 7.794 8.445 -0.651 RESID 143 (F): N 122.076 122.076 125.302 -3.226 RESID 143 (F): C 175.199 175.199 175.520 -0.321 RESID 143 (F): CA 56.032 56.032 57.726 -1.694 RESID 143 (F): CB 42.070 42.070 39.019 3.051 RESID 143 (F): H 9.522 9.522 8.773 0.749 RESID 144 (K): N 121.305 121.305 125.242 -3.937 RESID 144 (K): C 176.917 176.917 176.626 0.291 RESID 144 (K): CA 55.356 55.356 54.148 1.208 RESID 144 (K): CB 33.679 33.679 32.765 0.914 RESID 144 (K): H 9.076 9.076 9.151 -0.075 RESID 145 (N): N 126.834 126.834 124.976 1.858 RESID 145 (N): C 175.070 175.070 174.956 0.114 RESID 145 (N): CA 54.764 54.764 54.509 0.255 RESID 145 (N): CB 36.430 36.430 37.964 -1.534 RESID 145 (N): H 9.618 9.618 9.246 0.372 RESID 146 (Q): N 110.112 110.112 111.491 -1.379 RESID 146 (Q): C 175.198 175.198 174.658 0.540 RESID 146 (Q): CA 56.896 56.896 57.447 -0.551 RESID 146 (Q): CB 26.368 26.368 28.178 -1.810 RESID 146 (Q): H 9.140 9.140 8.790 0.350 RESID 147 (T): N 116.003 116.003 116.205 -0.202 RESID 147 (T): C 173.224 173.224 173.288 -0.064 RESID 147 (T): CA 61.450 61.450 61.358 0.092 RESID 147 (T): CB 70.285 70.285 70.171 0.114 RESID 147 (T): H 8.069 8.069 7.584 0.485 RESID 148 (L): N 129.281 129.281 130.396 -1.115 RESID 148 (L): C 176.703 176.703 175.550 1.153 RESID 148 (L): CA 55.466 55.466 55.182 0.284 RESID 148 (L): CB 41.725 41.725 42.892 -1.167 RESID 148 (L): H 8.831 8.831 8.877 -0.046 RESID 149 (V): N 130.189 130.189 126.881 3.308 RESID 149 (V): C 175.012 175.012 173.958 1.054 RESID 149 (V): CA 59.269 59.269 58.326 0.943 RESID 149 (V): CB 31.456 31.456 34.796 -3.340 RESID 149 (V): H 9.243 9.243 8.417 0.826 RESID 151 (L): N 123.481 123.481 116.544 6.937 RESID 151 (L): C 177.679 177.679 176.885 0.794 RESID 151 (L): CA 53.997 53.997 53.465 0.532 RESID 151 (L): CB 43.619 43.619 41.900 1.719 RESID 151 (L): H 8.080 8.080 8.151 -0.071 RESID 152 (K): N 126.381 126.381 122.520 3.861 RESID 152 (K): C 175.115 175.115 174.972 0.143 RESID 152 (K): CA 54.596 54.596 56.107 -1.511 RESID 152 (K): CB 29.065 29.065 31.434 -2.369 RESID 152 (K): H 9.112 9.112 8.762 0.350 RESID 153 (I): N 113.737 113.737 115.696 -1.959 RESID 153 (I): C 175.748 175.748 173.598 2.150 RESID 153 (I): CA 58.389 58.389 59.558 -1.169 RESID 153 (I): CB 41.803 41.803 41.026 0.777 RESID 153 (I): H 7.304 7.304 7.527 -0.223 RESID 154 (T): N 110.656 110.656 114.165 -3.509 RESID 154 (T): C 174.864 174.864 173.523 1.341 RESID 154 (T): CA 62.141 62.141 62.171 -0.030 RESID 154 (T): CB 70.413 70.413 70.442 -0.028 RESID 154 (T): H 9.382 9.382 8.341 1.041 RESID 155 (T): N 110.746 110.746 117.689 -6.943 RESID 155 (T): C 174.718 174.718 174.821 -0.103 RESID 155 (T): CA 58.785 58.785 60.881 -2.096 RESID 155 (T): CB 72.277 72.277 71.012 1.265 RESID 155 (T): H 7.746 7.746 7.750 -0.004 RESID 156 (E): N 122.302 122.302 124.926 -2.624 RESID 156 (E): C 177.289 177.289 177.859 -0.570 RESID 156 (E): CA 58.824 58.824 60.704 -1.880 RESID 156 (E): CB 28.381 28.381 28.936 -0.555 RESID 156 (E): H 9.490 9.490 9.090 0.400 RESID 157 (K): N 118.905 118.905 116.003 2.902 RESID 157 (K): C 178.241 178.241 178.873 -0.632 RESID 157 (K): CA 59.765 59.765 57.692 2.073 RESID 157 (K): CB 31.278 31.278 31.750 -0.472 RESID 157 (K): H 8.329 8.329 8.470 -0.141 RESID 158 (E): N 116.230 116.230 121.121 -4.891 RESID 158 (E): C 178.988 178.988 178.337 0.651 RESID 158 (E): CA 58.256 58.256 58.210 0.046 RESID 158 (E): CB 29.058 29.058 29.372 -0.314 RESID 158 (E): H 7.611 7.611 7.661 -0.050 RESID 159 (L): N 118.978 118.978 121.329 -2.351 RESID 159 (L): C 176.347 176.347 178.354 -2.007 RESID 159 (L): CA 53.239 53.239 58.316 -5.077 RESID 159 (L): CB 39.543 39.543 41.766 -2.223 RESID 159 (L): H 7.704 7.704 8.207 -0.503 RESID 160 (I): N 117.227 117.227 114.322 2.905 RESID 160 (I): C 177.219 177.219 177.037 0.182 RESID 160 (I): CA 65.615 65.615 65.156 0.459 RESID 160 (I): CB 37.557 37.557 36.975 0.582 RESID 160 (I): H 7.886 7.886 7.386 0.500 RESID 161 (K): N 115.912 115.912 119.577 -3.665 RESID 161 (K): C 180.990 180.990 178.683 2.307 RESID 161 (K): CA 58.631 58.631 58.334 0.297 RESID 161 (K): CB 30.748 30.748 31.871 -1.123 RESID 161 (K): H 7.536 7.536 7.392 0.144 RESID 162 (E): N 120.852 120.852 120.776 0.076 RESID 162 (E): C 178.793 178.793 177.959 0.834 RESID 162 (E): CA 57.982 57.982 58.355 -0.374 RESID 162 (E): CB 27.792 27.792 29.278 -1.486 RESID 162 (E): H 8.392 8.392 8.001 0.391 RESID 163 (L): N 115.912 115.912 116.252 -0.340 RESID 163 (L): C 176.370 176.370 176.824 -0.454 RESID 163 (L): CA 55.094 55.094 55.494 -0.400 RESID 163 (L): CB 41.174 41.174 43.033 -1.859 RESID 163 (L): H 8.031 8.031 7.821 0.210 RESID 164 (G): N 103.160 103.160 103.926 -0.766 RESID 164 (G): C 174.240 174.240 174.136 0.104 RESID 164 (G): CA 44.302 44.302 44.767 -0.465 RESID 164 (G): H 7.625 7.625 7.352 0.273 RESID 165 (F): N 117.952 117.952 118.088 -0.136 RESID 165 (F): C 174.556 174.556 174.775 -0.219 RESID 165 (F): CA 55.465 55.465 55.863 -0.398 RESID 165 (F): CB 40.762 40.762 41.576 -0.814 RESID 165 (F): H 7.283 7.283 8.415 -1.132 RESID 166 (T): N 118.178 118.178 114.310 3.868 RESID 166 (T): C 175.306 175.306 174.509 0.797 RESID 166 (T): CA 63.466 63.466 60.213 3.253 RESID 166 (T): CB 68.721 68.721 70.642 -1.921 RESID 166 (T): H 9.678 9.678 8.438 1.240 RESID 167 (Y): N 128.239 128.239 121.391 6.848 RESID 167 (Y): C 173.297 173.297 175.908 -2.611 RESID 167 (Y): CA 60.412 60.412 58.478 1.934 RESID 167 (Y): CB 36.722 36.722 37.807 -1.085 RESID 167 (Y): H 9.264 9.264 8.290 0.974 RESID 168 (R): N 126.789 126.789 125.039 1.750 RESID 168 (R): C 175.297 175.297 175.289 0.008 RESID 168 (R): CA 52.765 52.765 54.805 -2.040 RESID 168 (R): CB 31.326 31.326 31.240 0.086 RESID 168 (R): H 7.030 7.030 8.810 -1.780 RESID 169 (I): N 119.221 119.221 118.860 0.361 RESID 169 (I): C 174.522 174.522 174.539 -0.017 RESID 169 (I): CA 60.279 60.279 57.414 2.865 RESID 169 (I): CB 34.647 34.647 40.160 -5.513 RESID 169 (I): H 8.349 8.349 8.296 0.053 RESID 171 (K): N 111.335 111.335 118.174 -6.839 RESID 171 (K): C 176.638 176.638 178.610 -1.972 RESID 171 (K): CA 57.538 57.538 59.580 -2.042 RESID 171 (K): CB 31.967 31.967 31.962 0.005 RESID 171 (K): H 8.198 8.198 8.601 -0.403 RESID 172 (K): N 116.411 116.411 117.309 -0.898 RESID 172 (K): C 175.331 175.331 176.218 -0.887 RESID 172 (K): CA 54.001 54.001 55.435 -1.434 RESID 172 (K): CB 31.818 31.818 33.318 -1.500 RESID 172 (K): H 7.843 7.843 7.387 0.456 RESID 173 (R): N 120.490 120.490 116.838 3.652 RESID 173 (R): C 172.830 172.830 174.766 -1.936 RESID 173 (R): CA 57.175 57.175 56.664 0.511 RESID 173 (R): CB 28.829 28.829 29.217 -0.388 RESID 173 (R): H 6.917 6.917 7.705 -0.788 N HA C CA CB H RESID 3 (T): 1.176 ----- 0.117 0.644 -0.108 0.604 RESID 4 (L): -2.586 ----- 0.151 -0.028 -2.737 -0.278 RESID 5 (I): -0.315 ----- 0.456 -1.046 -0.353 0.070 RESID 6 (Q): -0.476 ----- 0.344 -0.910 0.142 0.042 RESID 7 (G): 0.353 ----- -1.556 -0.188 ----- 0.723 RESID 8 (K): -1.107 ----- 1.363 1.720 -0.834 1.585 RESID 9 (K): -1.251 ----- ----- -0.574 -0.991 0.167 RESID 10 (I): 3.905 ----- 0.184 -0.238 -1.199 -0.178 RESID 11 (V): -1.703 ----- -1.637 1.025 -1.044 0.491 RESID 12 (N): -1.062 ----- -0.254 0.107 -0.935 0.337 RESID 13 (H): 0.492 ----- 1.013 1.005 -0.339 -0.003 RESID 14 (L): -3.001 ----- 1.506 0.595 -1.627 0.222 RESID 15 (R): -2.814 ----- -0.957 1.826 -1.190 0.172 RESID 16 (S): -5.344 ----- 1.154 -1.967 0.067 -1.093 RESID 17 (R): 0.893 ----- -1.026 1.436 1.092 0.102 RESID 18 (L): 1.489 ----- 0.558 -0.525 -0.181 1.343 RESID 19 (A): 3.071 ----- -1.434 -0.800 0.392 0.604 RESID 20 (F): -2.848 ----- 0.099 -1.402 -0.154 0.058 RESID 21 (E): -0.082 ----- -0.088 -0.067 -1.385 -1.197 RESID 22 (Y): -1.095 ----- -0.457 -1.316 -1.284 0.957 RESID 23 (N): 0.057 ----- 0.641 -0.420 -1.087 -0.139 RESID 24 (G): -0.230 ----- -1.099 -0.112 ----- 0.508 RESID 25 (Q): -1.566 ----- -1.148 -1.639 0.154 -0.194 RESID 26 (L): 2.555 ----- -0.572 0.364 -3.086 0.213 RESID 27 (I): 5.413 ----- 0.712 0.214 -3.105 0.073 RESID 28 (K): -1.836 ----- 1.326 0.668 -1.447 -0.083 RESID 29 (I): 5.628 ----- 1.493 0.333 -3.473 -0.022 RESID 30 (L): 6.913 ----- 2.198 1.628 -5.107 0.875 RESID 31 (S): 1.129 ----- 1.344 -0.927 -1.056 0.191 RESID 32 (K): -4.094 ----- 0.503 0.435 -0.508 -0.086 RESID 33 (N): 3.653 ----- -1.396 -1.044 -3.148 -0.107 RESID 34 (I): -1.177 ----- 0.138 1.358 -1.569 -0.413 RESID 35 (V): 3.812 ----- 1.224 -0.549 -2.033 0.474 RESID 36 (A): -1.861 ----- 0.204 1.170 -0.690 0.325 RESID 37 (V): -5.081 ----- -1.308 -0.108 -1.552 0.522 RESID 38 (G): 1.391 ----- -1.602 -0.463 ----- 0.818 RESID 39 (S): -2.935 ----- -1.447 -1.571 -1.530 1.158 RESID 40 (L): -6.792 ----- 2.259 1.511 1.096 -0.713 RESID 41 (R): 5.075 ----- -0.541 1.739 -2.466 -0.674 RESID 42 (R): -7.988 ----- -3.838 -0.570 -2.897 -0.578 RESID 43 (E): -4.391 ----- 1.164 -0.830 -1.914 -0.771 RESID 44 (E): -0.058 ----- -0.641 0.564 -2.003 -0.117 RESID 45 (K): -5.838 ----- 1.084 1.141 -1.138 -0.632 RESID 46 (M): -5.831 ----- -0.570 -1.426 0.062 0.180 RESID 47 (L): -2.928 ----- 1.825 -0.716 -1.270 1.382 RESID 48 (N): 1.141 ----- 0.361 1.708 -2.300 0.394 RESID 49 (D): 0.347 ----- -0.259 -1.567 -4.001 -0.118 RESID 50 (V): 1.455 ----- -2.382 1.173 -0.848 0.560 RESID 51 (D): -0.629 ----- -1.446 -0.123 -0.319 0.653 RESID 52 (L): -1.005 ----- -1.477 -1.633 -2.678 0.602 RESID 53 (L): 0.197 ----- -1.293 -1.285 -1.097 0.001 RESID 54 (I): 1.362 ----- -0.161 -1.415 -1.117 0.355 RESID 55 (I): -1.669 ----- 0.580 -2.668 -5.920 1.460 RESID 56 (V): 5.604 ----- 1.862 0.319 -0.599 0.567 RESID 58 (E): -5.709 ----- -0.387 -0.693 0.953 -1.262 RESID 59 (K): 5.434 ----- 3.466 3.268 -1.484 0.445 RESID 60 (K): 0.888 ----- 0.021 1.840 -2.354 1.806 RESID 61 (L): -6.413 ----- 0.045 -2.209 -0.633 -0.397 RESID 62 (L): 1.390 ----- -0.302 0.418 -1.109 0.375 RESID 63 (K): -3.548 ----- -2.315 0.254 -1.730 -0.464 RESID 64 (H): -5.059 ----- -0.694 -1.896 1.515 0.056 RESID 65 (V): 1.182 ----- -2.117 2.775 -1.615 -0.196 RESID 66 (L): -5.906 ----- ----- -0.119 -3.269 0.928 RESID 68 (N): -5.867 ----- 1.534 -1.846 -0.698 -1.188 RESID 69 (I): -1.896 ----- ----- -0.702 -2.362 -1.355 RESID 70 (R): -1.833 ----- 1.062 -1.494 -2.522 0.323 RESID 71 (I): -0.163 ----- 0.721 0.882 -2.863 0.146 RESID 72 (K): 2.071 ----- 1.125 2.408 -1.388 0.343 RESID 73 (G): -0.028 ----- -0.272 0.449 ----- 0.052 RESID 74 (L): -0.285 ----- 0.591 -0.351 -1.285 -0.459 RESID 75 (S): 2.200 ----- -0.041 -0.571 -0.813 0.334 RESID 76 (F): -3.383 ----- -1.103 -0.777 -0.741 0.384 RESID 77 (S): -4.086 ----- -0.287 -1.306 -0.039 0.255 RESID 78 (V): -3.131 ----- -0.130 -0.385 0.974 -0.001 RESID 79 (K): 0.472 ----- 1.634 3.285 -3.900 0.570 RESID 80 (V): -10.569 ----- ----- -1.100 -0.296 -1.039 RESID 81 (C): -4.438 ----- -2.462 1.251 -2.058 1.508 RESID 82 (G): 3.851 ----- -2.756 -2.498 ----- -0.156 RESID 83 (E): -8.115 ----- 1.893 0.566 -0.345 -0.235 RESID 84 (R): -1.067 ----- 0.762 -1.140 0.525 1.613 RESID 85 (K): 4.913 ----- -2.422 -0.858 0.046 0.724 RESID 86 (C): 7.406 ----- -0.261 -1.608 0.653 0.668 RESID 87 (V): -0.320 ----- 0.826 1.804 -2.155 0.635 RESID 88 (L): -2.270 ----- 0.155 -1.353 -1.739 0.611 RESID 89 (F): -4.538 ----- 0.951 -0.800 -0.230 0.122 RESID 90 (I): -0.508 ----- -1.647 -1.540 0.676 1.260 RESID 91 (E): -1.803 ----- 0.453 -0.551 -2.131 -0.406 RESID 92 (W): 6.465 ----- -0.094 -0.556 -0.447 1.175 RESID 93 (E): 6.107 ----- -0.017 -0.951 -2.110 -0.286 RESID 94 (K): -4.172 ----- -0.304 0.368 -2.218 0.136 RESID 95 (K): 1.866 ----- 0.144 -0.662 -1.496 0.361 RESID 96 (T): 3.006 ----- 1.032 0.939 -1.107 0.222 RESID 97 (Y): -1.514 ----- -1.504 0.104 -0.481 0.211 RESID 98 (Q): 3.336 ----- -1.416 -0.020 -2.060 0.094 RESID 99 (L): 3.942 ----- -1.582 -1.350 -0.328 0.254 RESID 100 (D): -2.343 ----- -1.489 -3.011 -5.736 0.890 RESID 101 (L): -4.425 ----- -1.029 -1.856 0.005 1.099 RESID 102 (F): 0.038 ----- 0.952 -3.184 0.958 -0.431 RESID 103 (T): -10.841 ----- 0.945 -2.858 1.321 -0.711 RESID 104 (A): -7.042 ----- 1.103 -0.786 0.121 0.434 RESID 105 (L): 1.260 ----- 0.578 -0.545 -1.945 -0.850 RESID 106 (A): -0.738 ----- 1.763 1.020 -1.063 -0.240 RESID 107 (E): -0.985 ----- 0.948 0.249 -0.568 0.981 RESID 108 (E): -3.225 ----- 0.699 -1.423 0.144 0.174 RESID 109 (K): -3.240 ----- -3.616 0.555 -0.171 0.238 RESID 111 (Y): -4.870 ----- 1.799 -1.522 -1.286 -1.730 RESID 112 (A): 2.293 ----- -0.178 -0.311 0.136 -0.202 RESID 113 (I): -0.667 ----- -0.026 1.851 0.642 0.542 RESID 114 (F): 0.865 ----- 0.955 -1.832 0.465 -0.441 RESID 115 (H): -3.026 ----- -0.488 -0.257 1.498 -0.348 RESID 116 (F): -4.222 ----- 0.450 1.488 -1.700 0.635 RESID 117 (T): 3.046 ----- -2.161 2.168 -1.778 0.073 RESID 118 (G): -5.871 ----- 5.351 1.326 ----- -0.720 RESID 120 (V): -6.199 ----- -0.941 1.306 -1.987 -0.124 RESID 121 (S): -2.310 ----- -1.012 -0.858 -2.175 -0.018 RESID 122 (Y): 1.071 ----- -2.687 -2.780 -0.245 -1.474 RESID 123 (L): -4.695 ----- -0.327 -1.126 -0.273 -0.379 RESID 124 (I): -3.312 ----- -0.586 -1.036 -0.804 -0.128 RESID 125 (R): -4.554 ----- -0.159 -0.278 -2.307 -0.753 RESID 126 (I): 5.061 ----- 0.861 -1.199 -3.087 0.005 RESID 127 (R): -3.993 ----- 0.357 0.208 -1.772 0.120 RESID 128 (A): 0.538 ----- 0.907 -0.450 0.161 0.650 RESID 129 (A): -0.591 ----- 1.554 -0.147 -1.383 0.340 RESID 130 (L): 0.262 ----- -0.271 -0.486 -1.299 -0.096 RESID 131 (K): 2.156 ----- 2.012 -0.086 0.357 0.593 RESID 132 (K): 1.285 ----- -0.212 -0.562 -0.423 -0.214 RESID 133 (K): 1.870 ----- -1.456 -0.056 -0.977 -0.127 RESID 134 (N): -7.023 ----- 1.165 0.606 -0.790 -0.325 RESID 135 (Y): -0.120 ----- 0.484 -0.497 -1.497 0.322 RESID 136 (K): -1.199 ----- -1.517 -0.324 0.617 0.661 RESID 137 (L): 5.376 ----- -1.470 -3.219 3.182 0.855 RESID 140 (Y): 7.930 ----- -0.872 -1.358 -0.288 1.678 RESID 141 (G): -0.527 ----- 9.692 -0.576 ----- 0.075 RESID 142 (L): -4.325 ----- -1.451 -0.574 1.753 -0.651 RESID 143 (F): -3.226 ----- -0.321 -1.694 3.051 0.749 RESID 144 (K): -3.937 ----- 0.291 1.208 0.914 -0.075 RESID 145 (N): 1.858 ----- 0.114 0.255 -1.534 0.372 RESID 146 (Q): -1.379 ----- 0.540 -0.551 -1.810 0.350 RESID 147 (T): -0.202 ----- -0.064 0.092 0.114 0.485 RESID 148 (L): -1.115 ----- 1.153 0.284 -1.167 -0.046 RESID 149 (V): 3.308 ----- 1.054 0.943 -3.340 0.826 RESID 151 (L): 6.937 ----- 0.794 0.532 1.719 -0.071 RESID 152 (K): 3.861 ----- 0.143 -1.511 -2.369 0.350 RESID 153 (I): -1.959 ----- 2.150 -1.169 0.777 -0.223 RESID 154 (T): -3.509 ----- 1.341 -0.030 -0.028 1.041 RESID 155 (T): -6.943 ----- -0.103 -2.096 1.265 -0.004 RESID 156 (E): -2.624 ----- -0.570 -1.880 -0.555 0.400 RESID 157 (K): 2.902 ----- -0.632 2.073 -0.472 -0.141 RESID 158 (E): -4.891 ----- 0.651 0.046 -0.314 -0.050 RESID 159 (L): -2.351 ----- -2.007 -5.077 -2.223 -0.503 RESID 160 (I): 2.905 ----- 0.182 0.459 0.582 0.500 RESID 161 (K): -3.665 ----- 2.307 0.297 -1.123 0.144 RESID 162 (E): 0.076 ----- 0.834 -0.374 -1.486 0.391 RESID 163 (L): -0.340 ----- -0.454 -0.400 -1.859 0.210 RESID 164 (G): -0.766 ----- 0.104 -0.465 ----- 0.273 RESID 165 (F): -0.136 ----- -0.219 -0.398 -0.814 -1.132 RESID 166 (T): 3.868 ----- 0.797 3.253 -1.921 1.240 RESID 167 (Y): 6.848 ----- -2.611 1.934 -1.085 0.974 RESID 168 (R): 1.750 ----- 0.008 -2.040 0.086 -1.780 RESID 169 (I): 0.361 ----- -0.017 2.865 -5.513 0.053 RESID 171 (K): -6.839 ----- -1.972 -2.042 0.005 -0.403 RESID 172 (K): -0.898 ----- -0.887 -1.434 -1.500 0.456 RESID 173 (R): 3.652 ----- -1.936 0.511 -0.388 -0.788 DATA CS_STAT_INFO N RMS: 3.759 ppm Count: 164 Average Difference: 0.697 +/- 3.705 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: 1.530 ppm Count: 160 Average Difference: -0.019 +/- 1.534 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 164 Average Difference: 0.247 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 156 Average Difference: 1.016 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 164 Average Difference: -0.151 +/- 0.661 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 119.756 0.181 RESID 2 (L): C 175.307 175.307 176.140 -0.833 RESID 2 (L): CA 54.292 54.292 54.758 -0.466 RESID 2 (L): CB 42.684 42.684 42.598 0.086 RESID 2 (L): H 9.251 9.251 8.143 1.108 RESID 3 (T): N 111.335 111.335 108.620 2.715 RESID 3 (T): C 175.854 175.854 174.764 1.090 RESID 3 (T): CA 60.540 60.540 60.393 0.147 RESID 3 (T): CB 70.782 70.782 71.031 -0.249 RESID 3 (T): H 8.677 8.677 7.985 0.692 RESID 4 (L): N 120.988 120.988 122.918 -1.930 RESID 4 (L): C 178.391 178.391 177.984 0.407 RESID 4 (L): CA 58.064 58.064 58.330 -0.265 RESID 4 (L): CB 39.261 39.261 42.075 -2.814 RESID 4 (L): H 7.746 7.746 8.773 -1.027 RESID 5 (I): N 114.236 114.236 113.307 0.929 RESID 5 (I): C 178.339 178.339 177.731 0.608 RESID 5 (I): CA 63.582 63.582 64.072 -0.490 RESID 5 (I): CB 36.799 36.799 37.154 -0.355 RESID 5 (I): H 7.821 7.821 7.492 0.329 RESID 6 (Q): N 120.399 120.399 120.308 0.091 RESID 6 (Q): C 178.783 178.783 178.711 0.072 RESID 6 (Q): CA 58.220 58.220 58.564 -0.344 RESID 6 (Q): CB 28.115 28.115 28.035 0.080 RESID 6 (Q): H 7.810 7.810 7.920 -0.110 RESID 7 (G): N 106.277 106.277 105.574 0.703 RESID 7 (G): C 174.554 174.554 175.489 -0.935 RESID 7 (G): CA 46.934 46.934 46.046 0.888 RESID 7 (G): H 8.733 8.733 7.879 0.854 RESID 8 (K): N 119.991 119.991 121.670 -1.679 RESID 8 (K): C 179.433 179.433 177.963 1.470 RESID 8 (K): CA 59.892 59.892 57.673 2.219 RESID 8 (K): CB 31.332 31.332 32.578 -1.246 RESID 8 (K): H 8.688 8.688 7.343 1.345 RESID 9 (K): N 119.175 119.175 120.391 -1.216 RESID 9 (K): CA 59.382 59.382 59.992 -0.610 RESID 9 (K): CB 31.435 31.435 32.556 -1.121 RESID 9 (K): H 8.015 8.015 8.144 -0.129 RESID 10 (I): N 120.308 120.308 116.879 3.429 RESID 10 (I): C 177.766 177.766 177.862 -0.096 RESID 10 (I): CA 64.676 64.676 64.686 -0.010 RESID 10 (I): CB 36.313 36.313 37.447 -1.134 RESID 10 (I): H 7.967 7.967 7.542 0.425 RESID 11 (V): N 119.130 119.130 119.960 -0.830 RESID 11 (V): C 176.606 176.606 178.306 -1.700 RESID 11 (V): CA 67.640 67.640 66.365 1.275 RESID 11 (V): CB 30.209 30.209 30.523 -0.314 RESID 11 (V): H 8.128 8.128 7.722 0.406 RESID 12 (N): N 115.822 115.822 116.733 -0.911 RESID 12 (N): C 177.375 177.375 177.077 0.298 RESID 12 (N): CA 55.970 55.970 56.267 -0.298 RESID 12 (N): CB 37.563 37.563 38.732 -1.169 RESID 12 (N): H 8.203 8.203 7.736 0.467 RESID 13 (H): N 117.659 117.659 116.841 0.818 RESID 13 (H): C 177.287 177.287 176.907 0.380 RESID 13 (H): CA 58.687 58.687 57.328 1.359 RESID 13 (H): CB 30.021 30.021 30.749 -0.728 RESID 13 (H): H 7.861 7.861 8.024 -0.163 RESID 14 (L): N 115.595 115.595 120.542 -4.947 RESID 14 (L): C 179.092 179.092 177.996 1.096 RESID 14 (L): CA 56.641 56.641 56.724 -0.083 RESID 14 (L): CB 41.020 41.020 41.872 -0.852 RESID 14 (L): H 8.376 8.376 8.451 -0.075 RESID 15 (R): N 115.006 115.006 118.249 -3.243 RESID 15 (R): C 176.265 176.265 176.741 -0.476 RESID 15 (R): CA 59.884 59.884 58.140 1.744 RESID 15 (R): CB 29.072 29.072 29.879 -0.807 RESID 15 (R): H 8.074 8.074 7.996 0.078 RESID 16 (S): N 107.778 107.778 112.886 -5.108 RESID 16 (S): C 176.009 176.009 175.440 0.569 RESID 16 (S): CA 57.244 57.244 59.449 -2.205 RESID 16 (S): CB 63.525 63.525 63.474 0.051 RESID 16 (S): H 7.136 7.136 8.040 -0.904 RESID 17 (R): N 121.532 121.532 120.184 1.348 RESID 17 (R): C 174.482 174.482 175.336 -0.854 RESID 17 (R): CA 56.322 56.322 54.615 1.707 RESID 17 (R): CB 31.830 31.830 30.816 1.014 RESID 17 (R): H 7.913 7.913 7.644 0.269 RESID 18 (L): N 121.305 121.305 120.671 0.634 RESID 18 (L): C 176.283 176.283 175.767 0.516 RESID 18 (L): CA 54.698 54.698 55.409 -0.711 RESID 18 (L): CB 43.055 43.055 42.998 0.057 RESID 18 (L): H 8.812 8.812 7.443 1.369 RESID 19 (A): N 125.293 125.293 122.915 2.378 RESID 19 (A): C 173.780 173.780 175.054 -1.274 RESID 19 (A): CA 50.802 50.802 51.777 -0.975 RESID 19 (A): CB 22.853 22.853 22.194 0.659 RESID 19 (A): H 8.790 8.790 8.113 0.677 RESID 20 (F): N 113.117 113.117 115.439 -2.322 RESID 20 (F): C 172.708 172.708 173.147 -0.439 RESID 20 (F): CA 55.598 55.598 56.497 -0.899 RESID 20 (F): CB 41.725 41.725 41.704 0.021 RESID 20 (F): H 8.925 8.925 8.820 0.105 RESID 21 (E): N 121.532 121.532 119.235 2.297 RESID 21 (E): C 174.830 174.830 175.124 -0.294 RESID 21 (E): CA 54.963 54.963 55.117 -0.154 RESID 21 (E): CB 30.343 30.343 32.842 -2.499 RESID 21 (E): H 7.972 7.972 9.367 -1.395 RESID 22 (Y): N 125.339 125.339 119.650 5.689 RESID 22 (Y): C 174.864 174.864 174.396 0.468 RESID 22 (Y): CA 55.288 55.288 58.271 -2.983 RESID 22 (Y): CB 39.859 39.859 40.382 -0.523 RESID 22 (Y): H 9.016 9.016 8.443 0.573 RESID 23 (N): N 127.024 127.024 126.409 0.615 RESID 23 (N): C 175.410 175.410 175.597 -0.187 RESID 23 (N): CA 53.054 53.054 54.015 -0.961 RESID 23 (N): CB 36.261 36.261 36.879 -0.618 RESID 23 (N): H 9.181 9.181 9.236 -0.055 RESID 24 (G): N 102.755 102.755 102.321 0.434 RESID 24 (G): C 173.626 173.626 174.523 -0.897 RESID 24 (G): CA 44.935 44.935 44.932 0.003 RESID 24 (G): H 8.666 8.666 8.520 0.146 RESID 25 (Q): N 118.722 118.722 120.454 -1.732 RESID 25 (Q): C 173.657 173.657 174.821 -1.164 RESID 25 (Q): CA 53.233 53.233 55.079 -1.846 RESID 25 (Q): CB 30.805 30.805 30.596 0.209 RESID 25 (Q): H 7.708 7.708 7.976 -0.268 RESID 26 (L): N 123.526 123.526 120.566 2.960 RESID 26 (L): C 175.842 175.842 176.015 -0.173 RESID 26 (L): CA 53.986 53.986 53.794 0.192 RESID 26 (L): CB 40.807 40.807 44.061 -3.254 RESID 26 (L): H 8.543 8.543 8.352 0.191 RESID 27 (I): N 129.462 129.462 124.265 5.197 RESID 27 (I): C 175.085 175.085 174.381 0.704 RESID 27 (I): CA 58.973 58.973 58.300 0.673 RESID 27 (I): CB 35.552 35.552 38.043 -2.491 RESID 27 (I): H 8.989 8.989 8.975 0.014 RESID 28 (K): N 125.157 125.157 127.162 -2.005 RESID 28 (K): C 176.725 176.725 175.058 1.667 RESID 28 (K): CA 56.810 56.810 55.351 1.459 RESID 28 (K): CB 31.817 31.817 33.260 -1.443 RESID 28 (K): H 8.311 8.311 8.328 -0.017 RESID 29 (I): N 125.565 125.565 115.777 9.788 RESID 29 (I): C 175.685 175.685 173.553 2.132 RESID 29 (I): CA 60.405 60.405 59.694 0.711 RESID 29 (I): CB 37.031 37.031 40.279 -3.248 RESID 29 (I): H 8.209 8.209 7.629 0.580 RESID 30 (L): N 127.831 127.831 120.728 7.103 RESID 30 (L): C 178.794 178.794 176.338 2.456 RESID 30 (L): CA 54.443 54.443 53.408 1.035 RESID 30 (L): CB 40.836 40.836 45.728 -4.892 RESID 30 (L): H 9.027 9.027 8.172 0.855 RESID 31 (S): N 116.864 116.864 115.047 1.817 RESID 31 (S): C 177.464 177.464 175.673 1.791 RESID 31 (S): CA 61.180 61.180 60.992 0.188 RESID 31 (S): CB 62.105 62.105 63.166 -1.061 RESID 31 (S): H 8.887 8.887 8.317 0.570 RESID 32 (K): N 114.825 114.825 119.061 -4.236 RESID 32 (K): C 176.243 176.243 175.768 0.475 RESID 32 (K): CA 57.292 57.292 56.707 0.585 RESID 32 (K): CB 30.266 30.266 30.839 -0.573 RESID 32 (K): H 8.290 8.290 8.385 -0.095 RESID 33 (N): N 117.564 117.564 114.455 3.109 RESID 33 (N): C 172.253 172.253 173.770 -1.517 RESID 33 (N): CA 52.091 52.091 53.151 -1.060 RESID 33 (N): CB 38.339 38.339 41.278 -2.939 RESID 33 (N): H 8.051 8.051 8.191 -0.140 RESID 34 (I): N 118.949 118.949 120.798 -1.849 RESID 34 (I): C 175.343 175.343 174.654 0.689 RESID 34 (I): CA 60.553 60.553 60.741 -0.188 RESID 34 (I): CB 38.867 38.867 42.429 -3.562 RESID 34 (I): H 7.670 7.670 7.862 -0.192 RESID 35 (V): N 128.355 128.355 125.889 2.466 RESID 35 (V): C 175.543 175.543 174.368 1.175 RESID 35 (V): CA 60.014 60.014 60.419 -0.405 RESID 35 (V): CB 34.231 34.231 35.671 -1.440 RESID 35 (V): H 9.698 9.698 9.212 0.486 RESID 36 (A): N 129.553 129.553 132.132 -2.579 RESID 36 (A): C 177.015 177.015 176.780 0.235 RESID 36 (A): CA 52.396 52.396 51.427 0.969 RESID 36 (A): CB 17.622 17.622 18.552 -0.930 RESID 36 (A): H 8.917 8.917 8.602 0.315 RESID 37 (V): N 115.006 115.006 119.037 -4.031 RESID 37 (V): C 174.649 174.649 175.556 -0.907 RESID 37 (V): CA 59.321 59.321 59.755 -0.434 RESID 37 (V): CB 32.386 32.386 33.648 -1.262 RESID 37 (V): H 8.214 8.214 8.222 -0.008 RESID 38 (G): N 109.387 109.387 107.338 2.049 RESID 38 (G): C 174.152 174.152 175.812 -1.660 RESID 38 (G): CA 45.497 45.497 45.007 0.490 RESID 38 (G): H 8.677 8.677 7.844 0.833 RESID 39 (S): N 116.776 116.776 118.584 -1.808 RESID 39 (S): C 175.129 175.129 177.060 -1.931 RESID 39 (S): CA 60.036 60.036 61.852 -1.816 RESID 39 (S): CB 61.522 61.522 63.336 -1.814 RESID 39 (S): H 9.705 9.705 8.691 1.014 RESID 40 (L): N 113.696 113.696 117.814 -4.118 RESID 40 (L): C 180.558 180.558 177.763 2.795 RESID 40 (L): CA 58.373 58.373 56.855 1.518 RESID 40 (L): CB 41.877 41.877 41.240 0.637 RESID 40 (L): H 7.311 7.311 8.059 -0.748 RESID 41 (R): N 121.162 121.162 117.533 3.629 RESID 41 (R): C 176.964 176.964 176.965 -0.001 RESID 41 (R): CA 58.451 58.451 57.240 1.211 RESID 41 (R): CB 28.205 28.205 30.430 -2.225 RESID 41 (R): H 6.999 6.999 7.573 -0.574 RESID 42 (R): N 111.109 111.109 118.613 -7.504 RESID 42 (R): C 172.564 172.564 175.817 -3.253 RESID 42 (R): CA 56.380 56.380 55.936 0.444 RESID 42 (R): CB 28.349 28.349 30.882 -2.533 RESID 42 (R): H 7.041 7.041 7.710 -0.669 RESID 43 (E): N 111.924 111.924 116.569 -4.645 RESID 43 (E): C 176.202 176.202 174.978 1.224 RESID 43 (E): CA 56.454 56.454 57.358 -0.904 RESID 43 (E): CB 25.301 25.301 27.405 -2.104 RESID 43 (E): H 7.757 7.757 7.933 -0.176 RESID 44 (E): N 117.861 117.861 121.131 -3.270 RESID 44 (E): C 175.197 175.197 176.322 -1.125 RESID 44 (E): CA 56.128 56.128 55.810 0.318 RESID 44 (E): CB 28.559 28.559 30.555 -1.996 RESID 44 (E): H 7.461 7.461 8.046 -0.585 RESID 45 (K): N 115.051 115.051 117.636 -2.585 RESID 45 (K): C 177.733 177.733 175.366 2.367 RESID 45 (K): CA 59.055 59.055 56.613 2.442 RESID 45 (K): CB 32.027 32.027 34.457 -2.430 RESID 45 (K): H 8.123 8.123 8.391 -0.268 RESID 46 (M): N 114.009 114.009 120.495 -6.486 RESID 46 (M): C 174.067 174.067 173.934 0.133 RESID 46 (M): CA 52.477 52.477 54.972 -2.495 RESID 46 (M): CB 33.974 33.974 34.988 -1.014 RESID 46 (M): H 7.767 7.767 7.578 0.189 RESID 47 (L): N 120.263 120.263 125.671 -5.408 RESID 47 (L): C 177.669 177.669 176.090 1.579 RESID 47 (L): CA 52.201 52.201 54.300 -2.099 RESID 47 (L): CB 42.908 42.908 43.694 -0.786 RESID 47 (L): H 9.481 9.481 8.522 0.959 RESID 48 (N): N 118.632 118.632 117.832 0.800 RESID 48 (N): C 174.715 174.715 173.695 1.020 RESID 48 (N): CA 55.501 55.501 53.645 1.856 RESID 48 (N): CB 38.828 38.828 40.332 -1.504 RESID 48 (N): H 9.388 9.388 8.802 0.586 RESID 49 (D): N 115.867 115.867 115.212 0.655 RESID 49 (D): C 174.111 174.111 174.497 -0.386 RESID 49 (D): CA 51.201 51.201 52.641 -1.440 RESID 49 (D): CB 40.077 40.077 43.755 -3.679 RESID 49 (D): H 7.670 7.670 7.617 0.053 RESID 50 (V): N 119.185 119.185 119.034 0.151 RESID 50 (V): C 172.333 172.333 174.255 -1.922 RESID 50 (V): CA 61.915 61.915 60.808 1.107 RESID 50 (V): CB 32.965 32.965 33.778 -0.813 RESID 50 (V): H 8.339 8.339 8.171 0.168 RESID 51 (D): N 124.704 124.704 126.575 -1.871 RESID 51 (D): C 173.725 173.725 175.325 -1.600 RESID 51 (D): CA 53.028 53.028 53.422 -0.394 RESID 51 (D): CB 43.829 43.829 43.464 0.365 RESID 51 (D): H 8.984 8.984 8.182 0.802 RESID 52 (L): N 120.943 120.943 118.839 2.104 RESID 52 (L): C 173.045 173.045 174.660 -1.615 RESID 52 (L): CA 52.871 52.871 54.228 -1.357 RESID 52 (L): CB 44.253 44.253 45.093 -0.840 RESID 52 (L): H 9.081 9.081 8.271 0.810 RESID 53 (L): N 123.027 123.027 117.544 5.483 RESID 53 (L): C 173.750 173.750 175.793 -2.043 RESID 53 (L): CA 52.333 52.333 53.416 -1.083 RESID 53 (L): CB 45.008 45.008 44.252 0.756 RESID 53 (L): H 9.146 9.146 9.089 0.057 RESID 54 (I): N 126.562 126.562 121.831 4.731 RESID 54 (I): C 175.132 175.132 175.573 -0.441 RESID 54 (I): CA 58.598 58.598 60.034 -1.436 RESID 54 (I): CB 38.561 38.561 39.449 -0.888 RESID 54 (I): H 9.440 9.440 8.661 0.779 RESID 55 (I): N 126.879 126.879 128.204 -1.325 RESID 55 (I): C 175.655 175.655 175.523 0.132 RESID 55 (I): CA 57.561 57.561 60.202 -2.641 RESID 55 (I): CB 34.306 34.306 39.889 -5.583 RESID 55 (I): H 9.381 9.381 7.940 1.441 RESID 56 (V): N 128.936 128.936 123.040 5.896 RESID 56 (V): C 176.389 176.389 174.331 2.058 RESID 56 (V): CA 58.630 58.630 58.624 0.006 RESID 56 (V): CB 32.784 32.784 32.810 -0.026 RESID 56 (V): H 9.227 9.227 8.694 0.533 RESID 58 (E): N 112.423 112.423 117.672 -5.249 RESID 58 (E): C 175.946 175.946 175.847 0.099 RESID 58 (E): CA 54.300 54.300 55.115 -0.815 RESID 58 (E): CB 32.097 32.097 31.689 0.408 RESID 58 (E): H 6.685 6.685 7.811 -1.126 RESID 59 (K): N 125.293 125.293 119.739 5.554 RESID 59 (K): C 179.248 179.248 176.061 3.187 RESID 59 (K): CA 59.774 59.774 56.745 3.029 RESID 59 (K): CB 31.077 31.077 32.754 -1.677 RESID 59 (K): H 9.108 9.108 8.682 0.426 RESID 60 (K): N 117.408 117.408 119.817 -2.409 RESID 60 (K): C 177.198 177.198 177.862 -0.664 RESID 60 (K): CA 58.213 58.213 57.695 0.518 RESID 60 (K): CB 30.583 30.583 33.200 -2.616 RESID 60 (K): H 9.102 9.102 7.535 1.567 RESID 61 (L): N 114.779 114.779 121.844 -7.065 RESID 61 (L): C 178.790 178.790 178.712 0.078 RESID 61 (L): CA 55.024 55.024 57.806 -2.782 RESID 61 (L): CB 40.864 40.864 41.442 -0.578 RESID 61 (L): H 7.455 7.455 7.924 -0.469 RESID 62 (L): N 119.629 119.629 117.799 1.830 RESID 62 (L): C 177.762 177.762 177.809 -0.047 RESID 62 (L): CA 58.198 58.198 57.759 0.439 RESID 62 (L): CB 40.731 40.731 41.868 -1.137 RESID 62 (L): H 7.714 7.714 7.651 0.063 RESID 63 (K): N 112.921 112.921 116.638 -3.717 RESID 63 (K): C 175.386 175.386 177.211 -1.825 RESID 63 (K): CA 57.356 57.356 57.079 0.277 RESID 63 (K): CB 30.963 30.963 32.461 -1.498 RESID 63 (K): H 7.751 7.751 8.436 -0.685 RESID 64 (H): N 112.468 112.468 116.937 -4.469 RESID 64 (H): C 176.081 176.081 176.681 -0.600 RESID 64 (H): CA 55.769 55.769 58.223 -2.454 RESID 64 (H): CB 32.370 32.370 31.918 0.452 RESID 64 (H): H 7.697 7.697 7.668 0.029 RESID 65 (V): N 117.499 117.499 119.649 -2.150 RESID 65 (V): C 174.301 174.301 176.815 -2.514 RESID 65 (V): CA 66.330 66.330 64.760 1.570 RESID 65 (V): CB 29.360 29.360 31.430 -2.070 RESID 65 (V): H 6.917 6.917 7.472 -0.555 RESID 66 (L): N 113.873 113.873 119.122 -5.249 RESID 66 (L): CA 57.850 57.850 57.933 -0.083 RESID 66 (L): CB 36.058 36.058 39.840 -3.781 RESID 66 (L): H 9.102 9.102 7.449 1.653 RESID 68 (N): N 110.792 110.792 117.469 -6.677 RESID 68 (N): C 174.877 174.877 173.374 1.503 RESID 68 (N): CA 50.815 50.815 52.760 -1.945 RESID 68 (N): CB 40.311 40.311 40.822 -0.511 RESID 68 (N): H 7.234 7.234 8.204 -0.970 RESID 69 (I): N 122.348 122.348 124.962 -2.614 RESID 69 (I): CA 59.912 59.912 59.894 0.018 RESID 69 (I): CB 38.038 38.038 40.807 -2.769 RESID 69 (I): H 7.428 7.428 8.694 -1.266 RESID 70 (R): N 125.701 125.701 125.598 0.103 RESID 70 (R): C 174.596 174.596 173.622 0.974 RESID 70 (R): CA 53.161 53.161 54.316 -1.155 RESID 70 (R): CB 32.453 32.453 33.012 -0.559 RESID 70 (R): H 9.083 9.083 8.928 0.155 RESID 71 (I): N 118.496 118.496 118.591 -0.095 RESID 71 (I): C 175.625 175.625 176.263 -0.638 RESID 71 (I): CA 59.776 59.776 59.514 0.263 RESID 71 (I): CB 37.967 37.967 40.693 -2.726 RESID 71 (I): H 7.864 7.864 8.066 -0.202 RESID 72 (K): N 127.423 127.423 124.292 3.131 RESID 72 (K): C 177.659 177.659 176.891 0.768 RESID 72 (K): CA 57.428 57.428 55.653 1.776 RESID 72 (K): CB 31.374 31.374 32.144 -0.770 RESID 72 (K): H 8.720 8.720 8.443 0.277 RESID 73 (G): N 112.604 112.604 114.018 -1.414 RESID 73 (G): C 173.729 173.729 174.155 -0.426 RESID 73 (G): CA 45.831 45.831 45.120 0.711 RESID 73 (G): H 8.930 8.930 8.772 0.158 RESID 74 (L): N 119.538 119.538 119.225 0.313 RESID 74 (L): C 175.802 175.802 175.842 -0.040 RESID 74 (L): CA 53.661 53.661 53.894 -0.233 RESID 74 (L): CB 44.053 44.053 44.125 -0.072 RESID 74 (L): H 7.547 7.547 7.867 -0.320 RESID 75 (S): N 118.994 118.994 116.571 2.423 RESID 75 (S): C 173.111 173.111 172.752 0.359 RESID 75 (S): CA 57.696 57.696 58.244 -0.548 RESID 75 (S): CB 63.073 63.073 63.842 -0.769 RESID 75 (S): H 9.076 9.076 8.563 0.513 RESID 76 (F): N 117.802 117.802 120.082 -2.280 RESID 76 (F): C 173.564 173.564 174.990 -1.426 RESID 76 (F): CA 55.409 55.409 55.153 0.257 RESID 76 (F): CB 41.843 41.843 42.169 -0.327 RESID 76 (F): H 8.119 8.119 7.352 0.767 RESID 77 (S): N 113.918 113.918 116.368 -2.450 RESID 77 (S): C 173.194 173.194 173.178 0.016 RESID 77 (S): CA 55.999 55.999 57.444 -1.445 RESID 77 (S): CB 65.218 65.218 66.101 -0.883 RESID 77 (S): H 8.989 8.989 8.525 0.464 RESID 78 (V): N 123.662 123.662 125.871 -2.209 RESID 78 (V): C 176.057 176.057 175.847 0.210 RESID 78 (V): CA 62.091 62.091 62.716 -0.625 RESID 78 (V): CB 32.294 32.294 32.461 -0.167 RESID 78 (V): H 8.995 8.995 8.795 0.200 RESID 79 (K): N 129.417 129.417 128.947 0.470 RESID 79 (K): C 176.436 176.436 174.931 1.505 RESID 79 (K): CA 57.652 57.652 54.648 3.004 RESID 79 (K): CB 32.473 32.473 34.666 -2.193 RESID 79 (K): H 9.425 9.425 8.876 0.549 RESID 80 (V): N 108.616 108.616 119.755 -11.139 RESID 80 (V): CA 59.097 59.097 61.461 -2.364 RESID 80 (V): CB 34.082 34.082 34.648 -0.566 RESID 80 (V): H 7.380 7.380 8.268 -0.888 RESID 81 (C): N 123.254 123.254 127.751 -4.497 RESID 81 (C): C 172.053 172.053 173.799 -1.746 RESID 81 (C): CA 59.739 59.739 57.788 1.951 RESID 81 (C): CB 27.332 27.332 29.005 -1.673 RESID 81 (C): H 9.759 9.759 8.474 1.285 RESID 82 (G): N 118.450 118.450 115.606 2.844 RESID 82 (G): C 171.814 171.814 174.380 -2.566 RESID 82 (G): CA 44.353 44.353 46.280 -1.927 RESID 82 (G): H 8.537 8.537 8.520 0.017 RESID 83 (E): N 113.964 113.964 120.325 -6.361 RESID 83 (E): C 179.320 179.320 177.590 1.730 RESID 83 (E): CA 57.675 57.675 57.551 0.124 RESID 83 (E): CB 29.907 29.907 30.156 -0.249 RESID 83 (E): H 8.473 8.473 8.707 -0.234 RESID 84 (R): N 117.544 117.544 117.416 0.128 RESID 84 (R): C 177.252 177.252 175.797 1.455 RESID 84 (R): CA 54.504 54.504 55.577 -1.073 RESID 84 (R): CB 31.546 31.546 31.372 0.174 RESID 84 (R): H 9.760 9.760 8.307 1.453 RESID 85 (K): N 124.160 124.160 120.121 4.039 RESID 85 (K): C 173.379 173.379 175.685 -2.306 RESID 85 (K): CA 55.232 55.232 56.016 -0.784 RESID 85 (K): CB 34.212 34.212 34.934 -0.722 RESID 85 (K): H 8.494 8.494 7.770 0.724 RESID 86 (C): N 126.472 126.472 120.035 6.437 RESID 86 (C): C 171.935 171.935 173.120 -1.185 RESID 86 (C): CA 55.878 55.878 57.456 -1.578 RESID 86 (C): CB 30.304 30.304 30.425 -0.121 RESID 86 (C): H 9.221 9.221 8.511 0.710 RESID 87 (V): N 126.426 126.426 125.077 1.349 RESID 87 (V): C 173.760 173.760 174.601 -0.841 RESID 87 (V): CA 61.333 61.333 62.062 -0.729 RESID 87 (V): CB 33.338 33.338 33.177 0.161 RESID 87 (V): H 8.623 8.623 8.718 -0.095 RESID 88 (L): N 125.701 125.701 128.506 -2.805 RESID 88 (L): C 175.424 175.424 174.964 0.460 RESID 88 (L): CA 52.085 52.085 53.565 -1.480 RESID 88 (L): CB 44.544 44.544 46.041 -1.497 RESID 88 (L): H 9.592 9.592 9.212 0.380 RESID 89 (F): N 118.314 118.314 125.573 -7.259 RESID 89 (F): C 177.068 177.068 173.639 3.429 RESID 89 (F): CA 55.875 55.875 56.160 -0.285 RESID 89 (F): CB 38.837 38.837 40.413 -1.576 RESID 89 (F): H 8.979 8.979 9.034 -0.055 RESID 90 (I): N 119.039 119.039 125.979 -6.940 RESID 90 (I): C 173.692 173.692 175.026 -1.334 RESID 90 (I): CA 58.672 58.672 58.951 -0.279 RESID 90 (I): CB 40.183 40.183 41.301 -1.118 RESID 90 (I): H 9.447 9.447 8.506 0.941 RESID 91 (E): N 122.801 122.801 121.020 1.781 RESID 91 (E): C 175.565 175.565 175.435 0.130 RESID 91 (E): CA 54.465 54.465 55.231 -0.766 RESID 91 (E): CB 29.662 29.662 32.381 -2.719 RESID 91 (E): H 8.360 8.360 8.139 0.221 RESID 92 (W): N 126.018 126.018 124.007 2.011 RESID 92 (W): C 175.070 175.070 175.427 -0.357 RESID 92 (W): CA 56.190 56.190 56.574 -0.384 RESID 92 (W): CB 30.582 30.582 32.169 -1.587 RESID 92 (W): H 9.425 9.425 9.376 0.049 RESID 93 (E): N 126.381 126.381 124.774 1.607 RESID 93 (E): C 175.637 175.637 175.223 0.414 RESID 93 (E): CA 56.769 56.769 57.080 -0.311 RESID 93 (E): CB 25.944 25.944 27.795 -1.851 RESID 93 (E): H 8.914 8.914 8.882 0.032 RESID 94 (K): N 107.891 107.891 110.581 -2.690 RESID 94 (K): C 175.359 175.359 175.812 -0.453 RESID 94 (K): CA 57.429 57.429 57.161 0.268 RESID 94 (K): CB 28.642 28.642 31.215 -2.574 RESID 94 (K): H 8.634 8.634 8.261 0.373 RESID 95 (K): N 120.490 120.490 119.386 1.104 RESID 95 (K): C 174.369 174.369 174.917 -0.548 RESID 95 (K): CA 54.353 54.353 55.036 -0.683 RESID 95 (K): CB 34.463 34.463 34.862 -0.399 RESID 95 (K): H 7.924 7.924 7.559 0.365 RESID 96 (T): N 115.278 115.278 113.435 1.843 RESID 96 (T): C 174.317 174.317 173.590 0.727 RESID 96 (T): CA 61.203 61.203 60.951 0.252 RESID 96 (T): CB 69.348 69.348 71.150 -1.802 RESID 96 (T): H 7.967 7.967 8.286 -0.319 RESID 97 (Y): N 123.254 123.254 123.775 -0.521 RESID 97 (Y): C 173.320 173.320 173.508 -0.188 RESID 97 (Y): CA 55.884 55.884 54.966 0.918 RESID 97 (Y): CB 41.136 41.136 40.252 0.884 RESID 97 (Y): H 9.232 9.232 9.174 0.058 RESID 98 (Q): N 122.574 122.574 121.381 1.193 RESID 98 (Q): C 172.781 172.781 174.546 -1.765 RESID 98 (Q): CA 55.171 55.171 55.571 -0.400 RESID 98 (Q): CB 28.399 28.399 30.352 -1.953 RESID 98 (Q): H 9.000 9.000 8.698 0.302 RESID 99 (L): N 130.218 130.218 123.491 6.727 RESID 99 (L): C 172.806 172.806 174.500 -1.694 RESID 99 (L): CA 52.050 52.050 52.920 -0.870 RESID 99 (L): CB 44.752 44.752 45.813 -1.061 RESID 99 (L): H 9.246 9.246 9.070 0.176 RESID 100 (D): N 124.931 124.931 125.104 -0.173 RESID 100 (D): C 172.626 172.626 174.638 -2.012 RESID 100 (D): CA 50.430 50.430 53.099 -2.669 RESID 100 (D): CB 37.328 37.328 43.344 -6.016 RESID 100 (D): H 9.253 9.253 8.317 0.936 RESID 101 (L): N 119.402 119.402 119.960 -0.558 RESID 101 (L): C 173.869 173.869 174.642 -0.773 RESID 101 (L): CA 51.655 51.655 52.421 -0.766 RESID 101 (L): CB 44.166 44.166 44.042 0.124 RESID 101 (L): H 8.726 8.726 7.626 1.100 RESID 102 (F): N 117.952 117.952 117.560 0.392 RESID 102 (F): C 175.853 175.853 175.841 0.012 RESID 102 (F): CA 53.282 53.282 55.760 -2.478 RESID 102 (F): CB 41.824 41.824 40.760 1.064 RESID 102 (F): H 8.236 8.236 8.324 -0.088 RESID 103 (T): N 106.853 106.853 118.523 -11.670 RESID 103 (T): C 175.154 175.154 173.719 1.435 RESID 103 (T): CA 57.685 57.685 60.806 -3.122 RESID 103 (T): CB 71.037 71.037 68.680 2.357 RESID 103 (T): H 7.917 7.917 8.693 -0.776 RESID 104 (A): N 122.348 122.348 128.569 -6.221 RESID 104 (A): C 175.947 175.947 174.862 1.085 RESID 104 (A): CA 49.807 49.807 50.367 -0.560 RESID 104 (A): CB 22.428 22.428 22.530 -0.102 RESID 104 (A): H 8.930 8.930 8.552 0.378 RESID 105 (L): N 119.855 119.855 119.261 0.594 RESID 105 (L): C 179.628 179.628 178.911 0.717 RESID 105 (L): CA 53.123 53.123 54.338 -1.215 RESID 105 (L): CB 41.334 41.334 43.155 -1.821 RESID 105 (L): H 8.316 8.316 9.219 -0.903 RESID 106 (A): N 123.662 123.662 124.432 -0.770 RESID 106 (A): C 181.056 181.056 177.747 3.309 RESID 106 (A): CA 56.349 56.349 55.024 1.325 RESID 106 (A): CB 17.315 17.315 18.649 -1.334 RESID 106 (A): H 8.306 8.306 8.340 -0.034 RESID 107 (E): N 114.825 114.825 114.120 0.705 RESID 107 (E): C 177.854 177.854 176.619 1.235 RESID 107 (E): CA 58.386 58.386 57.428 0.958 RESID 107 (E): CB 27.844 27.844 29.108 -1.264 RESID 107 (E): H 9.754 9.754 8.571 1.183 RESID 108 (E): N 115.097 115.097 117.755 -2.658 RESID 108 (E): C 178.001 178.001 177.327 0.674 RESID 108 (E): CA 54.926 54.926 56.157 -1.231 RESID 108 (E): CB 30.001 30.001 30.515 -0.514 RESID 108 (E): H 7.859 7.859 7.707 0.152 RESID 109 (K): N 118.360 118.360 122.238 -3.878 RESID 109 (K): C 172.691 172.691 176.433 -3.742 RESID 109 (K): CA 62.902 62.902 62.103 0.799 RESID 109 (K): CB 30.541 30.541 30.885 -0.344 RESID 109 (K): H 7.660 7.660 7.609 0.051 RESID 111 (Y): N 114.054 114.054 118.307 -4.253 RESID 111 (Y): C 179.764 179.764 177.832 1.932 RESID 111 (Y): CA 58.998 58.998 60.780 -1.782 RESID 111 (Y): CB 35.956 35.956 37.350 -1.394 RESID 111 (Y): H 6.583 6.583 8.322 -1.739 RESID 112 (A): N 124.749 124.749 122.936 1.813 RESID 112 (A): C 179.430 179.430 179.390 0.040 RESID 112 (A): CA 54.969 54.969 55.013 -0.044 RESID 112 (A): CB 18.812 18.812 18.690 0.122 RESID 112 (A): H 8.753 8.753 8.485 0.268 RESID 113 (I): N 119.130 119.130 119.878 -0.748 RESID 113 (I): C 178.646 178.646 178.342 0.304 RESID 113 (I): CA 66.401 66.401 64.088 2.313 RESID 113 (I): CB 37.237 37.237 36.605 0.632 RESID 113 (I): H 8.946 8.946 8.168 0.778 RESID 114 (F): N 121.758 121.758 121.098 0.660 RESID 114 (F): C 177.954 177.954 178.429 -0.475 RESID 114 (F): CA 59.777 59.777 61.329 -1.552 RESID 114 (F): CB 39.064 39.064 38.518 0.546 RESID 114 (F): H 7.940 7.940 8.363 -0.423 RESID 115 (H): N 116.547 116.547 120.196 -3.649 RESID 115 (H): C 176.161 176.161 177.243 -1.082 RESID 115 (H): CA 59.119 59.119 59.217 -0.098 RESID 115 (H): CB 31.067 31.067 29.818 1.249 RESID 115 (H): H 7.767 7.767 7.935 -0.168 RESID 116 (F): N 109.387 109.387 114.960 -5.573 RESID 116 (F): C 177.282 177.282 176.618 0.664 RESID 116 (F): CA 61.434 61.434 58.971 2.463 RESID 116 (F): CB 37.255 37.255 37.966 -0.711 RESID 116 (F): H 8.989 8.989 8.463 0.526 RESID 117 (T): N 116.864 116.864 114.979 1.885 RESID 117 (T): C 172.889 172.889 175.200 -2.311 RESID 117 (T): CA 66.997 66.997 66.198 0.799 RESID 117 (T): CB 67.948 67.948 69.089 -1.141 RESID 117 (T): H 7.988 7.988 7.787 0.201 RESID 118 (G): N 103.320 103.320 107.132 -3.812 RESID 118 (G): C 176.912 176.912 171.852 5.060 RESID 118 (G): CA 44.182 44.182 45.170 -0.988 RESID 118 (G): H 6.550 6.550 7.673 -1.123 RESID 120 (V): N 120.671 120.671 121.176 -0.505 RESID 120 (V): C 176.283 176.283 177.267 -0.984 RESID 120 (V): CA 66.940 66.940 63.302 3.638 RESID 120 (V): CB 29.852 29.852 32.612 -2.760 RESID 120 (V): H 8.408 8.408 8.160 0.248 RESID 121 (S): N 111.789 111.789 116.558 -4.769 RESID 121 (S): C 175.658 175.658 176.136 -0.478 RESID 121 (S): CA 60.814 60.814 61.218 -0.404 RESID 121 (S): CB 60.253 60.253 62.191 -1.938 RESID 121 (S): H 8.290 8.290 8.283 0.007 RESID 122 (Y): N 123.254 123.254 121.011 2.243 RESID 122 (Y): C 174.611 174.611 177.013 -2.402 RESID 122 (Y): CA 58.546 58.546 60.863 -2.317 RESID 122 (Y): CB 38.139 38.139 37.916 0.223 RESID 122 (Y): H 6.303 6.303 8.418 -2.115 RESID 123 (L): N 114.825 114.825 118.362 -3.537 RESID 123 (L): C 178.891 178.891 178.732 0.159 RESID 123 (L): CA 56.779 56.779 57.507 -0.728 RESID 123 (L): CB 40.638 40.638 41.454 -0.816 RESID 123 (L): H 6.965 6.965 7.468 -0.503 RESID 124 (I): N 114.915 114.915 119.062 -4.147 RESID 124 (I): C 177.187 177.187 177.751 -0.564 RESID 124 (I): CA 64.431 64.431 65.441 -1.010 RESID 124 (I): CB 36.555 36.555 37.496 -0.941 RESID 124 (I): H 7.531 7.531 7.656 -0.125 RESID 125 (R): N 115.278 115.278 119.304 -4.026 RESID 125 (R): C 178.473 178.473 178.956 -0.483 RESID 125 (R): CA 58.459 58.459 58.639 -0.180 RESID 125 (R): CB 27.079 27.079 29.418 -2.339 RESID 125 (R): H 6.809 6.809 8.193 -1.384 RESID 126 (I): N 124.160 124.160 119.382 4.778 RESID 126 (I): C 178.172 178.172 177.316 0.856 RESID 126 (I): CA 60.927 60.927 62.656 -1.729 RESID 126 (I): CB 34.466 34.466 37.677 -3.211 RESID 126 (I): H 7.408 7.408 7.577 -0.169 RESID 127 (R): N 117.136 117.136 120.840 -3.704 RESID 127 (R): C 179.227 179.227 178.476 0.751 RESID 127 (R): CA 60.216 60.216 59.773 0.443 RESID 127 (R): CB 27.789 27.789 29.482 -1.693 RESID 127 (R): H 8.230 8.230 8.301 -0.071 RESID 128 (A): N 121.305 121.305 120.627 0.678 RESID 128 (A): C 179.933 179.933 178.943 0.990 RESID 128 (A): CA 54.706 54.706 55.160 -0.454 RESID 128 (A): CB 18.338 18.338 18.170 0.168 RESID 128 (A): H 8.666 8.666 8.072 0.594 RESID 129 (A): N 120.943 120.943 121.918 -0.975 RESID 129 (A): C 181.336 181.336 179.709 1.627 RESID 129 (A): CA 54.708 54.708 54.854 -0.146 RESID 129 (A): CB 16.860 16.860 18.272 -1.412 RESID 129 (A): H 7.837 7.837 7.536 0.301 RESID 130 (L): N 117.726 117.726 118.392 -0.666 RESID 130 (L): C 179.432 179.432 179.745 -0.313 RESID 130 (L): CA 57.176 57.176 58.008 -0.832 RESID 130 (L): CB 40.566 40.566 41.753 -1.187 RESID 130 (L): H 8.114 8.114 8.232 -0.118 RESID 131 (K): N 124.115 124.115 121.269 2.846 RESID 131 (K): C 181.452 181.452 179.409 2.043 RESID 131 (K): CA 58.886 58.886 59.096 -0.210 RESID 131 (K): CB 32.198 32.198 31.941 0.258 RESID 131 (K): H 8.849 8.849 8.256 0.593 RESID 132 (K): N 119.447 119.447 117.450 1.997 RESID 132 (K): C 177.607 177.607 177.986 -0.379 RESID 132 (K): CA 57.952 57.952 58.316 -0.365 RESID 132 (K): CB 31.425 31.425 31.707 -0.282 RESID 132 (K): H 7.778 7.778 8.318 -0.540 RESID 133 (K): N 116.638 116.638 115.882 0.756 RESID 133 (K): C 174.681 174.681 175.582 -0.901 RESID 133 (K): CA 55.078 55.078 55.384 -0.306 RESID 133 (K): CB 31.640 31.640 33.081 -1.441 RESID 133 (K): H 7.617 7.617 7.804 -0.187 RESID 134 (N): N 110.792 110.792 115.227 -4.435 RESID 134 (N): C 174.034 174.034 173.506 0.528 RESID 134 (N): CA 54.615 54.615 54.291 0.325 RESID 134 (N): CB 36.052 36.052 36.821 -0.769 RESID 134 (N): H 8.123 8.123 8.567 -0.444 RESID 135 (Y): N 115.867 115.867 116.678 -0.811 RESID 135 (Y): C 175.122 175.122 174.129 0.993 RESID 135 (Y): CA 56.752 56.752 57.434 -0.682 RESID 135 (Y): CB 41.916 41.916 43.766 -1.850 RESID 135 (Y): H 8.133 8.133 7.666 0.467 RESID 136 (K): N 119.870 119.870 120.453 -0.583 RESID 136 (K): C 174.324 174.324 174.535 -0.211 RESID 136 (K): CA 55.181 55.181 54.964 0.217 RESID 136 (K): CB 34.073 34.073 36.478 -2.405 RESID 136 (K): H 9.234 9.234 8.538 0.696 RESID 137 (L): N 129.708 129.708 126.752 2.956 RESID 137 (L): C 173.798 173.798 174.939 -1.141 RESID 137 (L): CA 52.834 52.834 54.306 -1.472 RESID 137 (L): CB 44.983 44.983 43.819 1.164 RESID 137 (L): H 8.959 8.959 8.757 0.202 RESID 140 (Y): N 120.580 120.580 113.817 6.763 RESID 140 (Y): C 174.705 174.705 176.075 -1.370 RESID 140 (Y): CA 56.452 56.452 58.069 -1.617 RESID 140 (Y): CB 38.301 38.301 38.347 -0.047 RESID 140 (Y): H 8.962 8.962 7.341 1.621 RESID 141 (G): N 104.986 104.986 105.640 -0.654 RESID 141 (G): C 181.854 181.854 172.285 9.569 RESID 141 (G): CA 44.122 44.122 44.557 -0.435 RESID 141 (G): H 7.555 7.555 7.556 -0.001 RESID 142 (L): N 118.269 118.269 121.073 -2.804 RESID 142 (L): C 174.067 174.067 176.058 -1.991 RESID 142 (L): CA 52.502 52.502 53.597 -1.095 RESID 142 (L): CB 44.542 44.542 43.442 1.100 RESID 142 (L): H 7.794 7.794 8.484 -0.690 RESID 143 (F): N 122.076 122.076 124.953 -2.877 RESID 143 (F): C 175.199 175.199 175.214 -0.015 RESID 143 (F): CA 56.032 56.032 57.528 -1.496 RESID 143 (F): CB 42.070 42.070 39.790 2.280 RESID 143 (F): H 9.522 9.522 9.327 0.195 RESID 144 (K): N 121.305 121.305 124.829 -3.524 RESID 144 (K): C 176.917 176.917 176.645 0.272 RESID 144 (K): CA 55.356 55.356 54.258 1.099 RESID 144 (K): CB 33.679 33.679 32.676 1.003 RESID 144 (K): H 9.076 9.076 8.933 0.143 RESID 145 (N): N 126.834 126.834 124.644 2.190 RESID 145 (N): C 175.070 175.070 174.996 0.074 RESID 145 (N): CA 54.764 54.764 54.123 0.641 RESID 145 (N): CB 36.430 36.430 37.912 -1.482 RESID 145 (N): H 9.618 9.618 9.210 0.408 RESID 146 (Q): N 110.112 110.112 109.766 0.346 RESID 146 (Q): C 175.198 175.198 175.119 0.079 RESID 146 (Q): CA 56.896 56.896 57.461 -0.565 RESID 146 (Q): CB 26.368 26.368 26.942 -0.574 RESID 146 (Q): H 9.140 9.140 8.815 0.325 RESID 147 (T): N 116.003 116.003 116.330 -0.327 RESID 147 (T): C 173.224 173.224 173.258 -0.034 RESID 147 (T): CA 61.450 61.450 61.850 -0.400 RESID 147 (T): CB 70.285 70.285 69.983 0.302 RESID 147 (T): H 8.069 8.069 7.512 0.557 RESID 148 (L): N 129.281 129.281 130.314 -1.033 RESID 148 (L): C 176.703 176.703 175.622 1.081 RESID 148 (L): CA 55.466 55.466 55.263 0.203 RESID 148 (L): CB 41.725 41.725 42.771 -1.046 RESID 148 (L): H 8.831 8.831 8.876 -0.045 RESID 149 (V): N 130.189 130.189 127.895 2.294 RESID 149 (V): C 175.012 175.012 173.834 1.178 RESID 149 (V): CA 59.269 59.269 58.977 0.291 RESID 149 (V): CB 31.456 31.456 35.004 -3.547 RESID 149 (V): H 9.243 9.243 8.538 0.705 RESID 151 (L): N 123.481 123.481 116.958 6.523 RESID 151 (L): C 177.679 177.679 176.908 0.771 RESID 151 (L): CA 53.997 53.997 54.375 -0.378 RESID 151 (L): CB 43.619 43.619 42.845 0.774 RESID 151 (L): H 8.080 8.080 8.020 0.060 RESID 152 (K): N 126.381 126.381 121.785 4.596 RESID 152 (K): C 175.115 175.115 175.457 -0.342 RESID 152 (K): CA 54.596 54.596 56.326 -1.730 RESID 152 (K): CB 29.065 29.065 32.213 -3.148 RESID 152 (K): H 9.112 9.112 8.665 0.447 RESID 153 (I): N 113.737 113.737 115.717 -1.980 RESID 153 (I): C 175.748 175.748 173.360 2.388 RESID 153 (I): CA 58.389 58.389 59.478 -1.089 RESID 153 (I): CB 41.803 41.803 40.972 0.831 RESID 153 (I): H 7.304 7.304 7.452 -0.148 RESID 154 (T): N 110.656 110.656 113.466 -2.810 RESID 154 (T): C 174.864 174.864 173.737 1.127 RESID 154 (T): CA 62.141 62.141 61.976 0.165 RESID 154 (T): CB 70.413 70.413 71.049 -0.635 RESID 154 (T): H 9.382 9.382 9.514 -0.132 RESID 155 (T): N 110.746 110.746 118.228 -7.482 RESID 155 (T): C 174.718 174.718 174.860 -0.142 RESID 155 (T): CA 58.785 58.785 61.235 -2.450 RESID 155 (T): CB 72.277 72.277 71.464 0.813 RESID 155 (T): H 7.746 7.746 8.430 -0.684 RESID 156 (E): N 122.302 122.302 124.101 -1.799 RESID 156 (E): C 177.289 177.289 178.186 -0.897 RESID 156 (E): CA 58.824 58.824 61.073 -2.249 RESID 156 (E): CB 28.381 28.381 29.530 -1.149 RESID 156 (E): H 9.490 9.490 9.015 0.475 RESID 157 (K): N 118.905 118.905 118.299 0.606 RESID 157 (K): C 178.241 178.241 179.201 -0.960 RESID 157 (K): CA 59.765 59.765 59.114 0.651 RESID 157 (K): CB 31.278 31.278 31.676 -0.398 RESID 157 (K): H 8.329 8.329 8.617 -0.288 RESID 158 (E): N 116.230 116.230 120.175 -3.945 RESID 158 (E): C 178.988 178.988 178.849 0.139 RESID 158 (E): CA 58.256 58.256 59.449 -1.193 RESID 158 (E): CB 29.058 29.058 29.331 -0.273 RESID 158 (E): H 7.611 7.611 8.160 -0.549 RESID 159 (L): N 118.978 118.978 120.866 -1.888 RESID 159 (L): C 176.347 176.347 178.571 -2.224 RESID 159 (L): CA 53.239 53.239 58.266 -5.027 RESID 159 (L): CB 39.543 39.543 41.909 -2.366 RESID 159 (L): H 7.704 7.704 8.330 -0.626 RESID 160 (I): N 117.227 117.227 114.898 2.329 RESID 160 (I): C 177.219 177.219 177.568 -0.349 RESID 160 (I): CA 65.615 65.615 64.968 0.647 RESID 160 (I): CB 37.557 37.557 37.168 0.389 RESID 160 (I): H 7.886 7.886 7.617 0.269 RESID 161 (K): N 115.912 115.912 119.713 -3.801 RESID 161 (K): C 180.990 180.990 179.339 1.651 RESID 161 (K): CA 58.631 58.631 58.250 0.381 RESID 161 (K): CB 30.748 30.748 31.927 -1.179 RESID 161 (K): H 7.536 7.536 7.902 -0.366 RESID 162 (E): N 120.852 120.852 119.789 1.063 RESID 162 (E): C 178.793 178.793 178.024 0.769 RESID 162 (E): CA 57.982 57.982 58.553 -0.571 RESID 162 (E): CB 27.792 27.792 29.442 -1.649 RESID 162 (E): H 8.392 8.392 7.967 0.425 RESID 163 (L): N 115.912 115.912 117.337 -1.425 RESID 163 (L): C 176.370 176.370 177.914 -1.544 RESID 163 (L): CA 55.094 55.094 55.523 -0.429 RESID 163 (L): CB 41.174 41.174 42.833 -1.659 RESID 163 (L): H 8.031 8.031 7.835 0.196 RESID 164 (G): N 103.160 103.160 104.903 -1.743 RESID 164 (G): C 174.240 174.240 173.909 0.331 RESID 164 (G): CA 44.302 44.302 44.972 -0.671 RESID 164 (G): H 7.625 7.625 7.743 -0.118 RESID 165 (F): N 117.952 117.952 117.960 -0.008 RESID 165 (F): C 174.556 174.556 174.628 -0.072 RESID 165 (F): CA 55.465 55.465 56.202 -0.737 RESID 165 (F): CB 40.762 40.762 42.373 -1.611 RESID 165 (F): H 7.283 7.283 8.113 -0.830 RESID 166 (T): N 118.178 118.178 114.798 3.380 RESID 166 (T): C 175.306 175.306 174.069 1.237 RESID 166 (T): CA 63.466 63.466 60.609 2.857 RESID 166 (T): CB 68.721 68.721 70.573 -1.852 RESID 166 (T): H 9.678 9.678 8.674 1.004 RESID 167 (Y): N 128.239 128.239 121.539 6.700 RESID 167 (Y): C 173.297 173.297 175.606 -2.309 RESID 167 (Y): CA 60.412 60.412 59.395 1.017 RESID 167 (Y): CB 36.722 36.722 39.224 -2.502 RESID 167 (Y): H 9.264 9.264 8.499 0.765 RESID 168 (R): N 126.789 126.789 124.156 2.633 RESID 168 (R): C 175.297 175.297 174.939 0.358 RESID 168 (R): CA 52.765 52.765 54.521 -1.756 RESID 168 (R): CB 31.326 31.326 32.370 -1.044 RESID 168 (R): H 7.030 7.030 8.228 -1.198 RESID 169 (I): N 119.221 119.221 117.962 1.259 RESID 169 (I): C 174.522 174.522 174.720 -0.198 RESID 169 (I): CA 60.279 60.279 57.558 2.721 RESID 169 (I): CB 34.647 34.647 39.118 -4.471 RESID 169 (I): H 8.349 8.349 8.397 -0.048 RESID 171 (K): N 111.335 111.335 116.202 -4.867 RESID 171 (K): C 176.638 176.638 178.146 -1.508 RESID 171 (K): CA 57.538 57.538 58.657 -1.119 RESID 171 (K): CB 31.967 31.967 31.796 0.171 RESID 171 (K): H 8.198 8.198 8.348 -0.150 RESID 172 (K): N 116.411 116.411 116.254 0.157 RESID 172 (K): C 175.331 175.331 176.383 -1.052 RESID 172 (K): CA 54.001 54.001 55.452 -1.451 RESID 172 (K): CB 31.818 31.818 33.537 -1.719 RESID 172 (K): H 7.843 7.843 7.510 0.333 RESID 173 (R): N 120.490 120.490 117.187 3.303 RESID 173 (R): C 172.830 172.830 175.216 -2.386 RESID 173 (R): CA 57.175 57.175 56.692 0.483 RESID 173 (R): CB 28.829 28.829 29.276 -0.447 RESID 173 (R): H 6.917 6.917 7.910 -0.993 N HA C CA CB H RESID 3 (T): 2.715 ----- 1.090 0.147 -0.249 0.692 RESID 4 (L): -1.930 ----- 0.407 -0.265 -2.814 -1.027 RESID 5 (I): 0.929 ----- 0.608 -0.490 -0.355 0.329 RESID 6 (Q): 0.091 ----- 0.072 -0.344 0.080 -0.110 RESID 7 (G): 0.703 ----- -0.935 0.888 ----- 0.854 RESID 8 (K): -1.679 ----- 1.470 2.219 -1.246 1.345 RESID 9 (K): -1.216 ----- ----- -0.610 -1.121 -0.129 RESID 10 (I): 3.429 ----- -0.096 -0.010 -1.134 0.425 RESID 11 (V): -0.830 ----- -1.700 1.275 -0.314 0.406 RESID 12 (N): -0.911 ----- 0.298 -0.298 -1.169 0.467 RESID 13 (H): 0.818 ----- 0.380 1.359 -0.728 -0.163 RESID 14 (L): -4.947 ----- 1.096 -0.083 -0.852 -0.075 RESID 15 (R): -3.243 ----- -0.476 1.744 -0.807 0.078 RESID 16 (S): -5.108 ----- 0.569 -2.205 0.051 -0.904 RESID 17 (R): 1.348 ----- -0.854 1.707 1.014 0.269 RESID 18 (L): 0.634 ----- 0.516 -0.711 0.057 1.369 RESID 19 (A): 2.378 ----- -1.274 -0.975 0.659 0.677 RESID 20 (F): -2.322 ----- -0.439 -0.899 0.021 0.105 RESID 21 (E): 2.297 ----- -0.294 -0.154 -2.499 -1.395 RESID 22 (Y): 5.689 ----- 0.468 -2.983 -0.523 0.573 RESID 23 (N): 0.615 ----- -0.187 -0.961 -0.618 -0.055 RESID 24 (G): 0.434 ----- -0.897 0.003 ----- 0.146 RESID 25 (Q): -1.732 ----- -1.164 -1.846 0.209 -0.268 RESID 26 (L): 2.960 ----- -0.173 0.192 -3.254 0.191 RESID 27 (I): 5.197 ----- 0.704 0.673 -2.491 0.014 RESID 28 (K): -2.005 ----- 1.667 1.459 -1.443 -0.017 RESID 29 (I): 9.788 ----- 2.132 0.711 -3.248 0.580 RESID 30 (L): 7.103 ----- 2.456 1.035 -4.892 0.855 RESID 31 (S): 1.817 ----- 1.791 0.188 -1.061 0.570 RESID 32 (K): -4.236 ----- 0.475 0.585 -0.573 -0.095 RESID 33 (N): 3.109 ----- -1.517 -1.060 -2.939 -0.140 RESID 34 (I): -1.849 ----- 0.689 -0.188 -3.562 -0.192 RESID 35 (V): 2.466 ----- 1.175 -0.405 -1.440 0.486 RESID 36 (A): -2.579 ----- 0.235 0.969 -0.930 0.315 RESID 37 (V): -4.031 ----- -0.907 -0.434 -1.262 -0.008 RESID 38 (G): 2.049 ----- -1.660 0.490 ----- 0.833 RESID 39 (S): -1.808 ----- -1.931 -1.816 -1.814 1.014 RESID 40 (L): -4.118 ----- 2.795 1.518 0.637 -0.748 RESID 41 (R): 3.629 ----- -0.001 1.211 -2.225 -0.574 RESID 42 (R): -7.504 ----- -3.253 0.444 -2.533 -0.669 RESID 43 (E): -4.645 ----- 1.224 -0.904 -2.104 -0.176 RESID 44 (E): -3.270 ----- -1.125 0.318 -1.996 -0.585 RESID 45 (K): -2.585 ----- 2.367 2.442 -2.430 -0.268 RESID 46 (M): -6.486 ----- 0.133 -2.495 -1.014 0.189 RESID 47 (L): -5.408 ----- 1.579 -2.099 -0.786 0.959 RESID 48 (N): 0.800 ----- 1.020 1.856 -1.504 0.586 RESID 49 (D): 0.655 ----- -0.386 -1.440 -3.679 0.053 RESID 50 (V): 0.151 ----- -1.922 1.107 -0.813 0.168 RESID 51 (D): -1.871 ----- -1.600 -0.394 0.365 0.802 RESID 52 (L): 2.104 ----- -1.615 -1.357 -0.840 0.810 RESID 53 (L): 5.483 ----- -2.043 -1.083 0.756 0.057 RESID 54 (I): 4.731 ----- -0.441 -1.436 -0.888 0.779 RESID 55 (I): -1.325 ----- 0.132 -2.641 -5.583 1.441 RESID 56 (V): 5.896 ----- 2.058 0.006 -0.026 0.533 RESID 58 (E): -5.249 ----- 0.099 -0.815 0.408 -1.126 RESID 59 (K): 5.554 ----- 3.187 3.029 -1.677 0.426 RESID 60 (K): -2.409 ----- -0.664 0.518 -2.616 1.567 RESID 61 (L): -7.065 ----- 0.078 -2.782 -0.578 -0.469 RESID 62 (L): 1.830 ----- -0.047 0.439 -1.137 0.063 RESID 63 (K): -3.717 ----- -1.825 0.277 -1.498 -0.685 RESID 64 (H): -4.469 ----- -0.600 -2.454 0.452 0.029 RESID 65 (V): -2.150 ----- -2.514 1.570 -2.070 -0.555 RESID 66 (L): -5.249 ----- ----- -0.083 -3.781 1.653 RESID 68 (N): -6.677 ----- 1.503 -1.945 -0.511 -0.970 RESID 69 (I): -2.614 ----- ----- 0.018 -2.769 -1.266 RESID 70 (R): 0.103 ----- 0.974 -1.155 -0.559 0.155 RESID 71 (I): -0.095 ----- -0.638 0.263 -2.726 -0.202 RESID 72 (K): 3.131 ----- 0.768 1.776 -0.770 0.277 RESID 73 (G): -1.414 ----- -0.426 0.711 ----- 0.158 RESID 74 (L): 0.313 ----- -0.040 -0.233 -0.072 -0.320 RESID 75 (S): 2.423 ----- 0.359 -0.548 -0.769 0.513 RESID 76 (F): -2.280 ----- -1.426 0.257 -0.327 0.767 RESID 77 (S): -2.450 ----- 0.016 -1.445 -0.883 0.464 RESID 78 (V): -2.209 ----- 0.210 -0.625 -0.167 0.200 RESID 79 (K): 0.470 ----- 1.505 3.004 -2.193 0.549 RESID 80 (V): -11.139 ----- ----- -2.364 -0.566 -0.888 RESID 81 (C): -4.497 ----- -1.746 1.951 -1.673 1.285 RESID 82 (G): 2.844 ----- -2.566 -1.927 ----- 0.017 RESID 83 (E): -6.361 ----- 1.730 0.124 -0.249 -0.234 RESID 84 (R): 0.128 ----- 1.455 -1.073 0.174 1.453 RESID 85 (K): 4.039 ----- -2.306 -0.784 -0.722 0.724 RESID 86 (C): 6.437 ----- -1.185 -1.578 -0.121 0.710 RESID 87 (V): 1.349 ----- -0.841 -0.729 0.161 -0.095 RESID 88 (L): -2.805 ----- 0.460 -1.480 -1.497 0.380 RESID 89 (F): -7.259 ----- 3.429 -0.285 -1.576 -0.055 RESID 90 (I): -6.940 ----- -1.334 -0.279 -1.118 0.941 RESID 91 (E): 1.781 ----- 0.130 -0.766 -2.719 0.221 RESID 92 (W): 2.011 ----- -0.357 -0.384 -1.587 0.049 RESID 93 (E): 1.607 ----- 0.414 -0.311 -1.851 0.032 RESID 94 (K): -2.690 ----- -0.453 0.268 -2.574 0.373 RESID 95 (K): 1.104 ----- -0.548 -0.683 -0.399 0.365 RESID 96 (T): 1.843 ----- 0.727 0.252 -1.802 -0.319 RESID 97 (Y): -0.521 ----- -0.188 0.918 0.884 0.058 RESID 98 (Q): 1.193 ----- -1.765 -0.400 -1.953 0.302 RESID 99 (L): 6.727 ----- -1.694 -0.870 -1.061 0.176 RESID 100 (D): -0.173 ----- -2.012 -2.669 -6.016 0.936 RESID 101 (L): -0.558 ----- -0.773 -0.766 0.124 1.100 RESID 102 (F): 0.392 ----- 0.012 -2.478 1.064 -0.088 RESID 103 (T): -11.670 ----- 1.435 -3.122 2.357 -0.776 RESID 104 (A): -6.221 ----- 1.085 -0.560 -0.102 0.378 RESID 105 (L): 0.594 ----- 0.717 -1.215 -1.821 -0.903 RESID 106 (A): -0.770 ----- 3.309 1.325 -1.334 -0.034 RESID 107 (E): 0.705 ----- 1.235 0.958 -1.264 1.183 RESID 108 (E): -2.658 ----- 0.674 -1.231 -0.514 0.152 RESID 109 (K): -3.878 ----- -3.742 0.799 -0.344 0.051 RESID 111 (Y): -4.253 ----- 1.932 -1.782 -1.394 -1.739 RESID 112 (A): 1.813 ----- 0.040 -0.044 0.122 0.268 RESID 113 (I): -0.748 ----- 0.304 2.313 0.632 0.778 RESID 114 (F): 0.660 ----- -0.475 -1.552 0.546 -0.423 RESID 115 (H): -3.649 ----- -1.082 -0.098 1.249 -0.168 RESID 116 (F): -5.573 ----- 0.664 2.463 -0.711 0.526 RESID 117 (T): 1.885 ----- -2.311 0.799 -1.141 0.201 RESID 118 (G): -3.812 ----- 5.060 -0.988 ----- -1.123 RESID 120 (V): -0.505 ----- -0.984 3.638 -2.760 0.248 RESID 121 (S): -4.769 ----- -0.478 -0.404 -1.938 0.007 RESID 122 (Y): 2.243 ----- -2.402 -2.317 0.223 -2.115 RESID 123 (L): -3.537 ----- 0.159 -0.728 -0.816 -0.503 RESID 124 (I): -4.147 ----- -0.564 -1.010 -0.941 -0.125 RESID 125 (R): -4.026 ----- -0.483 -0.180 -2.339 -1.384 RESID 126 (I): 4.778 ----- 0.856 -1.729 -3.211 -0.169 RESID 127 (R): -3.704 ----- 0.751 0.443 -1.693 -0.071 RESID 128 (A): 0.678 ----- 0.990 -0.454 0.168 0.594 RESID 129 (A): -0.975 ----- 1.627 -0.146 -1.412 0.301 RESID 130 (L): -0.666 ----- -0.313 -0.832 -1.187 -0.118 RESID 131 (K): 2.846 ----- 2.043 -0.210 0.258 0.593 RESID 132 (K): 1.997 ----- -0.379 -0.365 -0.282 -0.540 RESID 133 (K): 0.756 ----- -0.901 -0.306 -1.441 -0.187 RESID 134 (N): -4.435 ----- 0.528 0.325 -0.769 -0.444 RESID 135 (Y): -0.811 ----- 0.993 -0.682 -1.850 0.467 RESID 136 (K): -0.583 ----- -0.211 0.217 -2.405 0.696 RESID 137 (L): 2.956 ----- -1.141 -1.472 1.164 0.202 RESID 140 (Y): 6.763 ----- -1.370 -1.617 -0.047 1.621 RESID 141 (G): -0.654 ----- 9.569 -0.435 ----- -0.001 RESID 142 (L): -2.804 ----- -1.991 -1.095 1.100 -0.690 RESID 143 (F): -2.877 ----- -0.015 -1.496 2.280 0.195 RESID 144 (K): -3.524 ----- 0.272 1.099 1.003 0.143 RESID 145 (N): 2.190 ----- 0.074 0.641 -1.482 0.408 RESID 146 (Q): 0.346 ----- 0.079 -0.565 -0.574 0.325 RESID 147 (T): -0.327 ----- -0.034 -0.400 0.302 0.557 RESID 148 (L): -1.033 ----- 1.081 0.203 -1.046 -0.045 RESID 149 (V): 2.294 ----- 1.178 0.291 -3.547 0.705 RESID 151 (L): 6.523 ----- 0.771 -0.378 0.774 0.060 RESID 152 (K): 4.596 ----- -0.342 -1.730 -3.148 0.447 RESID 153 (I): -1.980 ----- 2.388 -1.089 0.831 -0.148 RESID 154 (T): -2.810 ----- 1.127 0.165 -0.635 -0.132 RESID 155 (T): -7.482 ----- -0.142 -2.450 0.813 -0.684 RESID 156 (E): -1.799 ----- -0.897 -2.249 -1.149 0.475 RESID 157 (K): 0.606 ----- -0.960 0.651 -0.398 -0.288 RESID 158 (E): -3.945 ----- 0.139 -1.193 -0.273 -0.549 RESID 159 (L): -1.888 ----- -2.224 -5.027 -2.366 -0.626 RESID 160 (I): 2.329 ----- -0.349 0.647 0.389 0.269 RESID 161 (K): -3.801 ----- 1.651 0.381 -1.179 -0.366 RESID 162 (E): 1.063 ----- 0.769 -0.571 -1.649 0.425 RESID 163 (L): -1.425 ----- -1.544 -0.429 -1.659 0.196 RESID 164 (G): -1.743 ----- 0.331 -0.671 ----- -0.118 RESID 165 (F): -0.008 ----- -0.072 -0.737 -1.611 -0.830 RESID 166 (T): 3.380 ----- 1.237 2.857 -1.852 1.004 RESID 167 (Y): 6.700 ----- -2.309 1.017 -2.502 0.765 RESID 168 (R): 2.633 ----- 0.358 -1.756 -1.044 -1.198 RESID 169 (I): 1.259 ----- -0.198 2.721 -4.471 -0.048 RESID 171 (K): -4.867 ----- -1.508 -1.119 0.171 -0.150 RESID 172 (K): 0.157 ----- -1.052 -1.451 -1.719 0.333 RESID 173 (R): 3.303 ----- -2.386 0.483 -0.447 -0.993 DATA CS_STAT_INFO N RMS: 3.663 ppm Count: 164 Average Difference: 0.558 +/- 3.631 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: 1.569 ppm Count: 160 Average Difference: -0.035 +/- 1.574 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 164 Average Difference: 0.283 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 156 Average Difference: 1.059 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 164 Average Difference: -0.110 +/- 0.657 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 119.937 119.937 117.294 2.643 RESID 2 (L): C 175.307 175.307 175.393 -0.086 RESID 2 (L): CA 54.292 54.292 54.108 0.184 RESID 2 (L): CB 42.684 42.684 43.543 -0.859 RESID 2 (L): H 9.251 9.251 8.122 1.129 RESID 3 (T): N 111.335 111.335 110.947 0.388 RESID 3 (T): C 175.854 175.854 175.737 0.117 RESID 3 (T): CA 60.540 60.540 60.193 0.347 RESID 3 (T): CB 70.782 70.782 70.346 0.436 RESID 3 (T): H 8.677 8.677 8.231 0.446 RESID 4 (L): N 120.988 120.988 122.652 -1.664 RESID 4 (L): C 178.391 178.391 177.984 0.407 RESID 4 (L): CA 58.064 58.064 58.263 -0.199 RESID 4 (L): CB 39.261 39.261 42.185 -2.924 RESID 4 (L): H 7.746 7.746 8.079 -0.333 RESID 5 (I): N 114.236 114.236 112.411 1.825 RESID 5 (I): C 178.339 178.339 177.433 0.906 RESID 5 (I): CA 63.582 63.582 63.027 0.555 RESID 5 (I): CB 36.799 36.799 37.488 -0.689 RESID 5 (I): H 7.821 7.821 7.829 -0.008 RESID 6 (Q): N 120.399 120.399 121.323 -0.924 RESID 6 (Q): C 178.783 178.783 178.512 0.271 RESID 6 (Q): CA 58.220 58.220 58.928 -0.708 RESID 6 (Q): CB 28.115 28.115 28.419 -0.304 RESID 6 (Q): H 7.810 7.810 7.966 -0.156 RESID 7 (G): N 106.277 106.277 107.857 -1.580 RESID 7 (G): C 174.554 174.554 175.726 -1.172 RESID 7 (G): CA 46.934 46.934 46.498 0.436 RESID 7 (G): H 8.733 8.733 7.912 0.821 RESID 8 (K): N 119.991 119.991 122.387 -2.396 RESID 8 (K): C 179.433 179.433 178.647 0.786 RESID 8 (K): CA 59.892 59.892 59.118 0.774 RESID 8 (K): CB 31.332 31.332 32.290 -0.958 RESID 8 (K): H 8.688 8.688 7.605 1.083 RESID 9 (K): N 119.175 119.175 118.317 0.858 RESID 9 (K): CA 59.382 59.382 59.819 -0.437 RESID 9 (K): CB 31.435 31.435 32.287 -0.852 RESID 9 (K): H 8.015 8.015 7.744 0.271 RESID 10 (I): N 120.308 120.308 116.794 3.514 RESID 10 (I): C 177.766 177.766 177.954 -0.188 RESID 10 (I): CA 64.676 64.676 64.398 0.278 RESID 10 (I): CB 36.313 36.313 37.455 -1.142 RESID 10 (I): H 7.967 7.967 7.264 0.703 RESID 11 (V): N 119.130 119.130 120.451 -1.321 RESID 11 (V): C 176.606 176.606 178.195 -1.589 RESID 11 (V): CA 67.640 67.640 66.207 1.433 RESID 11 (V): CB 30.209 30.209 30.127 0.082 RESID 11 (V): H 8.128 8.128 8.679 -0.551 RESID 12 (N): N 115.822 115.822 117.522 -1.700 RESID 12 (N): C 177.375 177.375 177.656 -0.281 RESID 12 (N): CA 55.970 55.970 56.200 -0.230 RESID 12 (N): CB 37.563 37.563 38.365 -0.802 RESID 12 (N): H 8.203 8.203 7.865 0.338 RESID 13 (H): N 117.659 117.659 117.441 0.218 RESID 13 (H): C 177.287 177.287 177.380 -0.093 RESID 13 (H): CA 58.687 58.687 57.666 1.021 RESID 13 (H): CB 30.021 30.021 30.674 -0.652 RESID 13 (H): H 7.861 7.861 8.078 -0.217 RESID 14 (L): N 115.595 115.595 120.538 -4.943 RESID 14 (L): C 179.092 179.092 177.817 1.275 RESID 14 (L): CA 56.641 56.641 56.349 0.292 RESID 14 (L): CB 41.020 41.020 41.854 -0.834 RESID 14 (L): H 8.376 8.376 8.544 -0.168 RESID 15 (R): N 115.006 115.006 116.741 -1.735 RESID 15 (R): C 176.265 176.265 176.923 -0.658 RESID 15 (R): CA 59.884 59.884 56.498 3.386 RESID 15 (R): CB 29.072 29.072 28.999 0.073 RESID 15 (R): H 8.074 8.074 7.941 0.133 RESID 16 (S): N 107.778 107.778 113.098 -5.320 RESID 16 (S): C 176.009 176.009 175.231 0.778 RESID 16 (S): CA 57.244 57.244 59.119 -1.875 RESID 16 (S): CB 63.525 63.525 63.882 -0.357 RESID 16 (S): H 7.136 7.136 7.543 -0.407 RESID 17 (R): N 121.532 121.532 122.044 -0.512 RESID 17 (R): C 174.482 174.482 175.583 -1.101 RESID 17 (R): CA 56.322 56.322 56.104 0.218 RESID 17 (R): CB 31.830 31.830 31.000 0.830 RESID 17 (R): H 7.913 7.913 7.627 0.286 RESID 18 (L): N 121.305 121.305 119.922 1.383 RESID 18 (L): C 176.283 176.283 175.229 1.054 RESID 18 (L): CA 54.698 54.698 55.459 -0.761 RESID 18 (L): CB 43.055 43.055 42.935 0.120 RESID 18 (L): H 8.812 8.812 7.514 1.298 RESID 19 (A): N 125.293 125.293 123.270 2.023 RESID 19 (A): C 173.780 173.780 175.166 -1.386 RESID 19 (A): CA 50.802 50.802 51.654 -0.852 RESID 19 (A): CB 22.853 22.853 22.294 0.559 RESID 19 (A): H 8.790 8.790 7.979 0.811 RESID 20 (F): N 113.117 113.117 115.863 -2.746 RESID 20 (F): C 172.708 172.708 172.918 -0.210 RESID 20 (F): CA 55.598 55.598 56.843 -1.245 RESID 20 (F): CB 41.725 41.725 41.722 0.003 RESID 20 (F): H 8.925 8.925 8.935 -0.010 RESID 21 (E): N 121.532 121.532 119.722 1.810 RESID 21 (E): C 174.830 174.830 175.175 -0.345 RESID 21 (E): CA 54.963 54.963 55.207 -0.244 RESID 21 (E): CB 30.343 30.343 32.385 -2.042 RESID 21 (E): H 7.972 7.972 9.139 -1.167 RESID 22 (Y): N 125.339 125.339 120.749 4.590 RESID 22 (Y): C 174.864 174.864 174.406 0.458 RESID 22 (Y): CA 55.288 55.288 58.478 -3.190 RESID 22 (Y): CB 39.859 39.859 40.605 -0.746 RESID 22 (Y): H 9.016 9.016 8.760 0.256 RESID 23 (N): N 127.024 127.024 126.432 0.592 RESID 23 (N): C 175.410 175.410 175.221 0.189 RESID 23 (N): CA 53.054 53.054 53.930 -0.876 RESID 23 (N): CB 36.261 36.261 37.548 -1.287 RESID 23 (N): H 9.181 9.181 8.979 0.202 RESID 24 (G): N 102.755 102.755 102.420 0.335 RESID 24 (G): C 173.626 173.626 174.728 -1.102 RESID 24 (G): CA 44.935 44.935 45.054 -0.119 RESID 24 (G): H 8.666 8.666 8.193 0.473 RESID 25 (Q): N 118.722 118.722 120.677 -1.955 RESID 25 (Q): C 173.657 173.657 174.938 -1.281 RESID 25 (Q): CA 53.233 53.233 55.308 -2.075 RESID 25 (Q): CB 30.805 30.805 30.432 0.373 RESID 25 (Q): H 7.708 7.708 8.150 -0.442 RESID 26 (L): N 123.526 123.526 121.283 2.243 RESID 26 (L): C 175.842 175.842 176.127 -0.285 RESID 26 (L): CA 53.986 53.986 53.904 0.083 RESID 26 (L): CB 40.807 40.807 43.429 -2.622 RESID 26 (L): H 8.543 8.543 8.397 0.146 RESID 27 (I): N 129.462 129.462 124.067 5.395 RESID 27 (I): C 175.085 175.085 174.196 0.889 RESID 27 (I): CA 58.973 58.973 58.659 0.314 RESID 27 (I): CB 35.552 35.552 38.185 -2.633 RESID 27 (I): H 8.989 8.989 8.965 0.024 RESID 28 (K): N 125.157 125.157 125.935 -0.778 RESID 28 (K): C 176.725 176.725 175.803 0.922 RESID 28 (K): CA 56.810 56.810 55.680 1.130 RESID 28 (K): CB 31.817 31.817 33.449 -1.632 RESID 28 (K): H 8.311 8.311 8.256 0.055 RESID 29 (I): N 125.565 125.565 118.050 7.515 RESID 29 (I): C 175.685 175.685 174.401 1.284 RESID 29 (I): CA 60.405 60.405 60.070 0.335 RESID 29 (I): CB 37.031 37.031 40.256 -3.225 RESID 29 (I): H 8.209 8.209 7.948 0.261 RESID 30 (L): N 127.831 127.831 121.704 6.127 RESID 30 (L): C 178.794 178.794 177.519 1.275 RESID 30 (L): CA 54.443 54.443 53.020 1.423 RESID 30 (L): CB 40.836 40.836 45.143 -4.307 RESID 30 (L): H 9.027 9.027 8.336 0.691 RESID 31 (S): N 116.864 116.864 115.822 1.042 RESID 31 (S): C 177.464 177.464 175.715 1.749 RESID 31 (S): CA 61.180 61.180 61.488 -0.308 RESID 31 (S): CB 62.105 62.105 63.088 -0.983 RESID 31 (S): H 8.887 8.887 8.664 0.223 RESID 32 (K): N 114.825 114.825 120.004 -5.179 RESID 32 (K): C 176.243 176.243 175.970 0.273 RESID 32 (K): CA 57.292 57.292 57.292 0.000 RESID 32 (K): CB 30.266 30.266 31.643 -1.377 RESID 32 (K): H 8.290 8.290 8.242 0.048 RESID 33 (N): N 117.564 117.564 115.628 1.936 RESID 33 (N): C 172.253 172.253 173.431 -1.178 RESID 33 (N): CA 52.091 52.091 53.257 -1.166 RESID 33 (N): CB 38.339 38.339 40.840 -2.501 RESID 33 (N): H 8.051 8.051 7.675 0.376 RESID 34 (I): N 118.949 118.949 119.386 -0.437 RESID 34 (I): C 175.343 175.343 174.337 1.006 RESID 34 (I): CA 60.553 60.553 59.778 0.775 RESID 34 (I): CB 38.867 38.867 41.040 -2.173 RESID 34 (I): H 7.670 7.670 7.770 -0.100 RESID 35 (V): N 128.355 128.355 123.738 4.617 RESID 35 (V): C 175.543 175.543 174.607 0.936 RESID 35 (V): CA 60.014 60.014 60.006 0.008 RESID 35 (V): CB 34.231 34.231 35.872 -1.641 RESID 35 (V): H 9.698 9.698 8.753 0.945 RESID 36 (A): N 129.553 129.553 131.373 -1.820 RESID 36 (A): C 177.015 177.015 176.695 0.320 RESID 36 (A): CA 52.396 52.396 51.285 1.111 RESID 36 (A): CB 17.622 17.622 17.926 -0.304 RESID 36 (A): H 8.917 8.917 8.536 0.381 RESID 37 (V): N 115.006 115.006 119.344 -4.338 RESID 37 (V): C 174.649 174.649 176.245 -1.596 RESID 37 (V): CA 59.321 59.321 59.645 -0.324 RESID 37 (V): CB 32.386 32.386 32.699 -0.313 RESID 37 (V): H 8.214 8.214 7.619 0.595 RESID 38 (G): N 109.387 109.387 106.792 2.595 RESID 38 (G): C 174.152 174.152 175.838 -1.686 RESID 38 (G): CA 45.497 45.497 46.312 -0.815 RESID 38 (G): H 8.677 8.677 7.682 0.995 RESID 39 (S): N 116.776 116.776 119.420 -2.644 RESID 39 (S): C 175.129 175.129 176.747 -1.618 RESID 39 (S): CA 60.036 60.036 62.323 -2.287 RESID 39 (S): CB 61.522 61.522 63.147 -1.625 RESID 39 (S): H 9.705 9.705 8.294 1.411 RESID 40 (L): N 113.696 113.696 119.262 -5.566 RESID 40 (L): C 180.558 180.558 178.119 2.439 RESID 40 (L): CA 58.373 58.373 57.180 1.193 RESID 40 (L): CB 41.877 41.877 41.533 0.344 RESID 40 (L): H 7.311 7.311 7.643 -0.332 RESID 41 (R): N 121.162 121.162 116.886 4.276 RESID 41 (R): C 176.964 176.964 177.608 -0.644 RESID 41 (R): CA 58.451 58.451 57.046 1.405 RESID 41 (R): CB 28.205 28.205 30.544 -2.339 RESID 41 (R): H 6.999 6.999 7.622 -0.623 RESID 42 (R): N 111.109 111.109 118.341 -7.232 RESID 42 (R): C 172.564 172.564 176.177 -3.613 RESID 42 (R): CA 56.380 56.380 57.583 -1.203 RESID 42 (R): CB 28.349 28.349 30.805 -2.456 RESID 42 (R): H 7.041 7.041 7.819 -0.778 RESID 43 (E): N 111.924 111.924 115.232 -3.308 RESID 43 (E): C 176.202 176.202 175.174 1.028 RESID 43 (E): CA 56.454 56.454 57.317 -0.863 RESID 43 (E): CB 25.301 25.301 27.253 -1.952 RESID 43 (E): H 7.757 7.757 8.277 -0.520 RESID 44 (E): N 117.861 117.861 118.421 -0.560 RESID 44 (E): C 175.197 175.197 176.643 -1.446 RESID 44 (E): CA 56.128 56.128 55.158 0.970 RESID 44 (E): CB 28.559 28.559 30.795 -2.236 RESID 44 (E): H 7.461 7.461 7.510 -0.049 RESID 45 (K): N 115.051 115.051 119.657 -4.606 RESID 45 (K): C 177.733 177.733 176.802 0.931 RESID 45 (K): CA 59.055 59.055 58.070 0.985 RESID 45 (K): CB 32.027 32.027 33.198 -1.171 RESID 45 (K): H 8.123 8.123 8.564 -0.441 RESID 46 (M): N 114.009 114.009 117.179 -3.170 RESID 46 (M): C 174.067 174.067 174.602 -0.535 RESID 46 (M): CA 52.477 52.477 54.194 -1.717 RESID 46 (M): CB 33.974 33.974 35.539 -1.565 RESID 46 (M): H 7.767 7.767 7.622 0.145 RESID 47 (L): N 120.263 120.263 121.100 -0.837 RESID 47 (L): C 177.669 177.669 175.495 2.174 RESID 47 (L): CA 52.201 52.201 52.785 -0.584 RESID 47 (L): CB 42.908 42.908 44.193 -1.285 RESID 47 (L): H 9.481 9.481 9.102 0.379 RESID 48 (N): N 118.632 118.632 118.041 0.591 RESID 48 (N): C 174.715 174.715 175.320 -0.605 RESID 48 (N): CA 55.501 55.501 54.537 0.964 RESID 48 (N): CB 38.828 38.828 39.702 -0.874 RESID 48 (N): H 9.388 9.388 8.916 0.472 RESID 49 (D): N 115.867 115.867 119.200 -3.333 RESID 49 (D): C 174.111 174.111 174.390 -0.279 RESID 49 (D): CA 51.201 51.201 53.365 -2.164 RESID 49 (D): CB 40.077 40.077 44.994 -4.917 RESID 49 (D): H 7.670 7.670 8.099 -0.429 RESID 50 (V): N 119.185 119.185 118.917 0.268 RESID 50 (V): C 172.333 172.333 174.106 -1.773 RESID 50 (V): CA 61.915 61.915 61.490 0.425 RESID 50 (V): CB 32.965 32.965 34.196 -1.231 RESID 50 (V): H 8.339 8.339 8.044 0.295 RESID 51 (D): N 124.704 124.704 125.953 -1.249 RESID 51 (D): C 173.725 173.725 174.880 -1.155 RESID 51 (D): CA 53.028 53.028 53.358 -0.330 RESID 51 (D): CB 43.829 43.829 43.890 -0.061 RESID 51 (D): H 8.984 8.984 8.563 0.420 RESID 52 (L): N 120.943 120.943 122.357 -1.414 RESID 52 (L): C 173.045 173.045 174.520 -1.475 RESID 52 (L): CA 52.871 52.871 53.953 -1.082 RESID 52 (L): CB 44.253 44.253 46.622 -2.369 RESID 52 (L): H 9.081 9.081 8.722 0.359 RESID 53 (L): N 123.027 123.027 124.354 -1.327 RESID 53 (L): C 173.750 173.750 175.484 -1.734 RESID 53 (L): CA 52.333 52.333 53.093 -0.760 RESID 53 (L): CB 45.008 45.008 43.287 1.721 RESID 53 (L): H 9.146 9.146 8.608 0.538 RESID 54 (I): N 126.562 126.562 125.521 1.041 RESID 54 (I): C 175.132 175.132 176.190 -1.058 RESID 54 (I): CA 58.598 58.598 60.418 -1.820 RESID 54 (I): CB 38.561 38.561 39.536 -0.975 RESID 54 (I): H 9.440 9.440 8.821 0.619 RESID 55 (I): N 126.879 126.879 119.064 7.815 RESID 55 (I): C 175.655 175.655 174.440 1.215 RESID 55 (I): CA 57.561 57.561 60.763 -3.202 RESID 55 (I): CB 34.306 34.306 42.254 -7.948 RESID 55 (I): H 9.381 9.381 7.818 1.563 RESID 56 (V): N 128.936 128.936 122.927 6.009 RESID 56 (V): C 176.389 176.389 174.279 2.110 RESID 56 (V): CA 58.630 58.630 58.582 0.048 RESID 56 (V): CB 32.784 32.784 34.159 -1.375 RESID 56 (V): H 9.227 9.227 8.486 0.741 RESID 58 (E): N 112.423 112.423 118.544 -6.121 RESID 58 (E): C 175.946 175.946 177.513 -1.567 RESID 58 (E): CA 54.300 54.300 55.112 -0.812 RESID 58 (E): CB 32.097 32.097 31.122 0.975 RESID 58 (E): H 6.685 6.685 8.156 -1.471 RESID 59 (K): N 125.293 125.293 122.405 2.888 RESID 59 (K): C 179.248 179.248 178.433 0.815 RESID 59 (K): CA 59.774 59.774 60.031 -0.257 RESID 59 (K): CB 31.077 31.077 32.532 -1.456 RESID 59 (K): H 9.108 9.108 8.769 0.339 RESID 60 (K): N 117.408 117.408 120.235 -2.827 RESID 60 (K): C 177.198 177.198 178.745 -1.547 RESID 60 (K): CA 58.213 58.213 58.969 -0.756 RESID 60 (K): CB 30.583 30.583 31.549 -0.966 RESID 60 (K): H 9.102 9.102 8.293 0.809 RESID 61 (L): N 114.779 114.779 117.541 -2.762 RESID 61 (L): C 178.790 178.790 178.963 -0.173 RESID 61 (L): CA 55.024 55.024 57.642 -2.619 RESID 61 (L): CB 40.864 40.864 41.148 -0.284 RESID 61 (L): H 7.455 7.455 8.032 -0.577 RESID 62 (L): N 119.629 119.629 118.689 0.940 RESID 62 (L): C 177.762 177.762 177.904 -0.142 RESID 62 (L): CA 58.198 58.198 58.184 0.014 RESID 62 (L): CB 40.731 40.731 41.960 -1.229 RESID 62 (L): H 7.714 7.714 7.532 0.182 RESID 63 (K): N 112.921 112.921 117.037 -4.116 RESID 63 (K): C 175.386 175.386 177.457 -2.071 RESID 63 (K): CA 57.356 57.356 57.953 -0.597 RESID 63 (K): CB 30.963 30.963 32.193 -1.230 RESID 63 (K): H 7.751 7.751 7.854 -0.103 RESID 64 (H): N 112.468 112.468 115.870 -3.402 RESID 64 (H): C 176.081 176.081 175.943 0.138 RESID 64 (H): CA 55.769 55.769 57.335 -1.566 RESID 64 (H): CB 32.370 32.370 32.079 0.291 RESID 64 (H): H 7.697 7.697 7.802 -0.105 RESID 65 (V): N 117.499 117.499 119.400 -1.901 RESID 65 (V): C 174.301 174.301 176.700 -2.399 RESID 65 (V): CA 66.330 66.330 64.521 1.809 RESID 65 (V): CB 29.360 29.360 31.640 -2.280 RESID 65 (V): H 6.917 6.917 7.217 -0.300 RESID 66 (L): N 113.873 113.873 119.616 -5.743 RESID 66 (L): CA 57.850 57.850 57.953 -0.103 RESID 66 (L): CB 36.058 36.058 40.509 -4.451 RESID 66 (L): H 9.102 9.102 7.286 1.816 RESID 68 (N): N 110.792 110.792 117.044 -6.252 RESID 68 (N): C 174.877 174.877 173.432 1.445 RESID 68 (N): CA 50.815 50.815 53.070 -2.255 RESID 68 (N): CB 40.311 40.311 41.355 -1.044 RESID 68 (N): H 7.234 7.234 8.090 -0.856 RESID 69 (I): N 122.348 122.348 124.984 -2.636 RESID 69 (I): CA 59.912 59.912 59.853 0.059 RESID 69 (I): CB 38.038 38.038 40.960 -2.922 RESID 69 (I): H 7.428 7.428 8.729 -1.301 RESID 70 (R): N 125.701 125.701 127.445 -1.744 RESID 70 (R): C 174.596 174.596 173.262 1.334 RESID 70 (R): CA 53.161 53.161 54.858 -1.698 RESID 70 (R): CB 32.453 32.453 34.041 -1.589 RESID 70 (R): H 9.083 9.083 9.131 -0.048 RESID 71 (I): N 118.496 118.496 121.188 -2.692 RESID 71 (I): C 175.625 175.625 174.467 1.158 RESID 71 (I): CA 59.776 59.776 59.249 0.527 RESID 71 (I): CB 37.967 37.967 41.457 -3.490 RESID 71 (I): H 7.864 7.864 8.091 -0.227 RESID 72 (K): N 127.423 127.423 128.503 -1.080 RESID 72 (K): C 177.659 177.659 176.606 1.053 RESID 72 (K): CA 57.428 57.428 56.299 1.129 RESID 72 (K): CB 31.374 31.374 32.584 -1.210 RESID 72 (K): H 8.720 8.720 8.740 -0.020 RESID 73 (G): N 112.604 112.604 111.176 1.428 RESID 73 (G): C 173.729 173.729 173.906 -0.177 RESID 73 (G): CA 45.831 45.831 45.277 0.554 RESID 73 (G): H 8.930 8.930 8.824 0.106 RESID 74 (L): N 119.538 119.538 120.540 -1.002 RESID 74 (L): C 175.802 175.802 175.215 0.587 RESID 74 (L): CA 53.661 53.661 54.084 -0.423 RESID 74 (L): CB 44.053 44.053 45.161 -1.108 RESID 74 (L): H 7.547 7.547 7.928 -0.381 RESID 75 (S): N 118.994 118.994 116.620 2.374 RESID 75 (S): C 173.111 173.111 172.559 0.552 RESID 75 (S): CA 57.696 57.696 57.850 -0.154 RESID 75 (S): CB 63.073 63.073 63.595 -0.522 RESID 75 (S): H 9.076 9.076 8.532 0.544 RESID 76 (F): N 117.802 117.802 120.709 -2.907 RESID 76 (F): C 173.564 173.564 174.317 -0.753 RESID 76 (F): CA 55.409 55.409 55.955 -0.546 RESID 76 (F): CB 41.843 41.843 42.366 -0.523 RESID 76 (F): H 8.119 8.119 7.724 0.395 RESID 77 (S): N 113.918 113.918 117.431 -3.513 RESID 77 (S): C 173.194 173.194 173.382 -0.188 RESID 77 (S): CA 55.999 55.999 57.574 -1.575 RESID 77 (S): CB 65.218 65.218 66.124 -0.906 RESID 77 (S): H 8.989 8.989 8.772 0.217 RESID 78 (V): N 123.662 123.662 125.748 -2.086 RESID 78 (V): C 176.057 176.057 176.315 -0.258 RESID 78 (V): CA 62.091 62.091 62.387 -0.296 RESID 78 (V): CB 32.294 32.294 31.749 0.545 RESID 78 (V): H 8.995 8.995 8.807 0.188 RESID 79 (K): N 129.417 129.417 129.435 -0.018 RESID 79 (K): C 176.436 176.436 174.888 1.548 RESID 79 (K): CA 57.652 57.652 54.214 3.438 RESID 79 (K): CB 32.473 32.473 33.779 -1.306 RESID 79 (K): H 9.425 9.425 9.159 0.266 RESID 80 (V): N 108.616 108.616 124.281 -15.665 RESID 80 (V): CA 59.097 59.097 63.227 -4.130 RESID 80 (V): CB 34.082 34.082 32.517 1.565 RESID 80 (V): H 7.380 7.380 8.652 -1.272 RESID 81 (C): N 123.254 123.254 127.803 -4.549 RESID 81 (C): C 172.053 172.053 173.477 -1.424 RESID 81 (C): CA 59.739 59.739 58.138 1.601 RESID 81 (C): CB 27.332 27.332 28.894 -1.562 RESID 81 (C): H 9.759 9.759 8.413 1.346 RESID 82 (G): N 118.450 118.450 116.015 2.435 RESID 82 (G): C 171.814 171.814 174.511 -2.697 RESID 82 (G): CA 44.353 44.353 46.144 -1.790 RESID 82 (G): H 8.537 8.537 8.597 -0.060 RESID 83 (E): N 113.964 113.964 121.909 -7.945 RESID 83 (E): C 179.320 179.320 176.978 2.342 RESID 83 (E): CA 57.675 57.675 57.526 0.149 RESID 83 (E): CB 29.907 29.907 30.285 -0.378 RESID 83 (E): H 8.473 8.473 8.627 -0.154 RESID 84 (R): N 117.544 117.544 117.040 0.504 RESID 84 (R): C 177.252 177.252 175.447 1.805 RESID 84 (R): CA 54.504 54.504 55.212 -0.708 RESID 84 (R): CB 31.546 31.546 30.727 0.819 RESID 84 (R): H 9.760 9.760 8.510 1.250 RESID 85 (K): N 124.160 124.160 119.993 4.167 RESID 85 (K): C 173.379 173.379 175.118 -1.739 RESID 85 (K): CA 55.232 55.232 55.132 0.100 RESID 85 (K): CB 34.212 34.212 33.623 0.589 RESID 85 (K): H 8.494 8.494 7.445 1.049 RESID 86 (C): N 126.472 126.472 119.424 7.048 RESID 86 (C): C 171.935 171.935 173.225 -1.290 RESID 86 (C): CA 55.878 55.878 58.031 -2.153 RESID 86 (C): CB 30.304 30.304 29.562 0.742 RESID 86 (C): H 9.221 9.221 8.256 0.965 RESID 87 (V): N 126.426 126.426 124.808 1.618 RESID 87 (V): C 173.760 173.760 174.459 -0.699 RESID 87 (V): CA 61.333 61.333 61.494 -0.161 RESID 87 (V): CB 33.338 33.338 33.806 -0.468 RESID 87 (V): H 8.623 8.623 8.755 -0.132 RESID 88 (L): N 125.701 125.701 126.795 -1.094 RESID 88 (L): C 175.424 175.424 175.344 0.080 RESID 88 (L): CA 52.085 52.085 53.835 -1.750 RESID 88 (L): CB 44.544 44.544 46.082 -1.538 RESID 88 (L): H 9.592 9.592 9.210 0.382 RESID 89 (F): N 118.314 118.314 125.052 -6.738 RESID 89 (F): C 177.068 177.068 173.716 3.352 RESID 89 (F): CA 55.875 55.875 55.874 0.000 RESID 89 (F): CB 38.837 38.837 41.318 -2.481 RESID 89 (F): H 8.979 8.979 8.966 0.013 RESID 90 (I): N 119.039 119.039 119.435 -0.396 RESID 90 (I): C 173.692 173.692 173.657 0.035 RESID 90 (I): CA 58.672 58.672 58.589 0.083 RESID 90 (I): CB 40.183 40.183 42.423 -2.240 RESID 90 (I): H 9.447 9.447 8.992 0.455 RESID 91 (E): N 122.801 122.801 122.557 0.244 RESID 91 (E): C 175.565 175.565 174.311 1.254 RESID 91 (E): CA 54.465 54.465 55.275 -0.810 RESID 91 (E): CB 29.662 29.662 33.122 -3.460 RESID 91 (E): H 8.360 8.360 8.357 0.003 RESID 92 (W): N 126.018 126.018 123.952 2.066 RESID 92 (W): C 175.070 175.070 175.063 0.007 RESID 92 (W): CA 56.190 56.190 56.611 -0.421 RESID 92 (W): CB 30.582 30.582 31.719 -1.137 RESID 92 (W): H 9.425 9.425 8.392 1.033 RESID 93 (E): N 126.381 126.381 119.403 6.978 RESID 93 (E): C 175.637 175.637 175.768 -0.131 RESID 93 (E): CA 56.769 56.769 57.544 -0.775 RESID 93 (E): CB 25.944 25.944 28.407 -2.463 RESID 93 (E): H 8.914 8.914 9.075 -0.161 RESID 94 (K): N 107.891 107.891 111.611 -3.720 RESID 94 (K): C 175.359 175.359 175.724 -0.365 RESID 94 (K): CA 57.429 57.429 57.169 0.261 RESID 94 (K): CB 28.642 28.642 31.045 -2.403 RESID 94 (K): H 8.634 8.634 8.486 0.148 RESID 95 (K): N 120.490 120.490 118.262 2.228 RESID 95 (K): C 174.369 174.369 174.016 0.353 RESID 95 (K): CA 54.353 54.353 54.457 -0.104 RESID 95 (K): CB 34.463 34.463 36.081 -1.618 RESID 95 (K): H 7.924 7.924 7.651 0.273 RESID 96 (T): N 115.278 115.278 112.539 2.739 RESID 96 (T): C 174.317 174.317 173.345 0.972 RESID 96 (T): CA 61.203 61.203 60.340 0.863 RESID 96 (T): CB 69.348 69.348 69.850 -0.502 RESID 96 (T): H 7.967 7.967 7.751 0.216 RESID 97 (Y): N 123.254 123.254 124.926 -1.672 RESID 97 (Y): C 173.320 173.320 174.797 -1.477 RESID 97 (Y): CA 55.884 55.884 56.420 -0.536 RESID 97 (Y): CB 41.136 41.136 41.516 -0.380 RESID 97 (Y): H 9.232 9.232 8.751 0.481 RESID 98 (Q): N 122.574 122.574 118.792 3.782 RESID 98 (Q): C 172.781 172.781 174.475 -1.694 RESID 98 (Q): CA 55.171 55.171 54.991 0.180 RESID 98 (Q): CB 28.399 28.399 31.284 -2.885 RESID 98 (Q): H 9.000 9.000 8.938 0.062 RESID 99 (L): N 130.218 130.218 124.573 5.645 RESID 99 (L): C 172.806 172.806 174.804 -1.998 RESID 99 (L): CA 52.050 52.050 53.444 -1.393 RESID 99 (L): CB 44.752 44.752 45.838 -1.086 RESID 99 (L): H 9.246 9.246 9.268 -0.022 RESID 100 (D): N 124.931 124.931 124.823 0.108 RESID 100 (D): C 172.626 172.626 174.765 -2.139 RESID 100 (D): CA 50.430 50.430 54.121 -3.691 RESID 100 (D): CB 37.328 37.328 44.276 -6.948 RESID 100 (D): H 9.253 9.253 8.592 0.661 RESID 101 (L): N 119.402 119.402 124.063 -4.661 RESID 101 (L): C 173.869 173.869 175.445 -1.576 RESID 101 (L): CA 51.655 51.655 54.141 -2.486 RESID 101 (L): CB 44.166 44.166 46.184 -2.018 RESID 101 (L): H 8.726 8.726 8.599 0.127 RESID 102 (F): N 117.952 117.952 120.634 -2.682 RESID 102 (F): C 175.853 175.853 175.722 0.131 RESID 102 (F): CA 53.282 53.282 55.326 -2.044 RESID 102 (F): CB 41.824 41.824 41.435 0.389 RESID 102 (F): H 8.236 8.236 8.968 -0.732 RESID 103 (T): N 106.853 106.853 120.051 -13.198 RESID 103 (T): C 175.154 175.154 173.963 1.191 RESID 103 (T): CA 57.685 57.685 62.051 -4.366 RESID 103 (T): CB 71.037 71.037 68.709 2.328 RESID 103 (T): H 7.917 7.917 8.755 -0.838 RESID 104 (A): N 122.348 122.348 128.296 -5.948 RESID 104 (A): C 175.947 175.947 175.134 0.813 RESID 104 (A): CA 49.807 49.807 50.630 -0.823 RESID 104 (A): CB 22.428 22.428 22.417 0.011 RESID 104 (A): H 8.930 8.930 8.002 0.928 RESID 105 (L): N 119.855 119.855 118.935 0.920 RESID 105 (L): C 179.628 179.628 179.139 0.489 RESID 105 (L): CA 53.123 53.123 53.899 -0.776 RESID 105 (L): CB 41.334 41.334 43.428 -2.094 RESID 105 (L): H 8.316 8.316 9.258 -0.942 RESID 106 (A): N 123.662 123.662 124.161 -0.499 RESID 106 (A): C 181.056 181.056 179.144 1.912 RESID 106 (A): CA 56.349 56.349 55.327 1.022 RESID 106 (A): CB 17.315 17.315 18.428 -1.113 RESID 106 (A): H 8.306 8.306 8.763 -0.457 RESID 107 (E): N 114.825 114.825 115.425 -0.600 RESID 107 (E): C 177.854 177.854 176.748 1.106 RESID 107 (E): CA 58.386 58.386 58.017 0.369 RESID 107 (E): CB 27.844 27.844 28.546 -0.702 RESID 107 (E): H 9.754 9.754 8.765 0.989 RESID 108 (E): N 115.097 115.097 118.182 -3.085 RESID 108 (E): C 178.001 178.001 177.218 0.783 RESID 108 (E): CA 54.926 54.926 56.373 -1.447 RESID 108 (E): CB 30.001 30.001 29.925 0.076 RESID 108 (E): H 7.859 7.859 7.690 0.169 RESID 109 (K): N 118.360 118.360 121.716 -3.356 RESID 109 (K): C 172.691 172.691 176.268 -3.577 RESID 109 (K): CA 62.902 62.902 62.169 0.733 RESID 109 (K): CB 30.541 30.541 30.742 -0.201 RESID 109 (K): H 7.660 7.660 7.324 0.336 RESID 111 (Y): N 114.054 114.054 117.889 -3.835 RESID 111 (Y): C 179.764 179.764 178.094 1.670 RESID 111 (Y): CA 58.998 58.998 60.367 -1.369 RESID 111 (Y): CB 35.956 35.956 37.111 -1.155 RESID 111 (Y): H 6.583 6.583 8.439 -1.856 RESID 112 (A): N 124.749 124.749 123.526 1.223 RESID 112 (A): C 179.430 179.430 179.026 0.404 RESID 112 (A): CA 54.969 54.969 55.087 -0.118 RESID 112 (A): CB 18.812 18.812 18.512 0.300 RESID 112 (A): H 8.753 8.753 8.629 0.124 RESID 113 (I): N 119.130 119.130 119.705 -0.575 RESID 113 (I): C 178.646 178.646 178.249 0.397 RESID 113 (I): CA 66.401 66.401 63.583 2.818 RESID 113 (I): CB 37.237 37.237 36.669 0.568 RESID 113 (I): H 8.946 8.946 7.865 1.081 RESID 114 (F): N 121.758 121.758 117.740 4.018 RESID 114 (F): C 177.954 177.954 175.522 2.432 RESID 114 (F): CA 59.777 59.777 60.647 -0.870 RESID 114 (F): CB 39.064 39.064 38.897 0.167 RESID 114 (F): H 7.940 7.940 8.107 -0.167 RESID 115 (H): N 116.547 116.547 114.810 1.737 RESID 115 (H): C 176.161 176.161 175.252 0.909 RESID 115 (H): CA 59.119 59.119 56.487 2.632 RESID 115 (H): CB 31.067 31.067 31.171 -0.104 RESID 115 (H): H 7.767 7.767 7.422 0.345 RESID 116 (F): N 109.387 109.387 119.927 -10.540 RESID 116 (F): C 177.282 177.282 176.325 0.957 RESID 116 (F): CA 61.434 61.434 59.829 1.605 RESID 116 (F): CB 37.255 37.255 40.852 -3.597 RESID 116 (F): H 8.989 8.989 7.747 1.242 RESID 117 (T): N 116.864 116.864 109.413 7.451 RESID 117 (T): C 172.889 172.889 174.890 -2.001 RESID 117 (T): CA 66.997 66.997 62.629 4.368 RESID 117 (T): CB 67.948 67.948 69.888 -1.940 RESID 117 (T): H 7.988 7.988 8.123 -0.135 RESID 118 (G): N 103.320 103.320 110.118 -6.798 RESID 118 (G): C 176.912 176.912 171.929 4.983 RESID 118 (G): CA 44.182 44.182 42.917 1.265 RESID 118 (G): H 6.550 6.550 7.656 -1.106 RESID 120 (V): N 120.671 120.671 122.820 -2.149 RESID 120 (V): C 176.283 176.283 177.308 -1.025 RESID 120 (V): CA 66.940 66.940 65.845 1.095 RESID 120 (V): CB 29.852 29.852 31.880 -2.028 RESID 120 (V): H 8.408 8.408 8.525 -0.117 RESID 121 (S): N 111.789 111.789 116.861 -5.072 RESID 121 (S): C 175.658 175.658 176.407 -0.749 RESID 121 (S): CA 60.814 60.814 61.811 -0.997 RESID 121 (S): CB 60.253 60.253 62.136 -1.883 RESID 121 (S): H 8.290 8.290 8.292 -0.002 RESID 122 (Y): N 123.254 123.254 123.148 0.106 RESID 122 (Y): C 174.611 174.611 177.162 -2.551 RESID 122 (Y): CA 58.546 58.546 61.151 -2.604 RESID 122 (Y): CB 38.139 38.139 38.324 -0.185 RESID 122 (Y): H 6.303 6.303 7.816 -1.513 RESID 123 (L): N 114.825 114.825 119.210 -4.385 RESID 123 (L): C 178.891 178.891 179.290 -0.399 RESID 123 (L): CA 56.779 56.779 58.177 -1.398 RESID 123 (L): CB 40.638 40.638 41.465 -0.827 RESID 123 (L): H 6.965 6.965 7.661 -0.696 RESID 124 (I): N 114.915 114.915 118.426 -3.511 RESID 124 (I): C 177.187 177.187 177.890 -0.703 RESID 124 (I): CA 64.431 64.431 64.931 -0.501 RESID 124 (I): CB 36.555 36.555 37.443 -0.888 RESID 124 (I): H 7.531 7.531 8.137 -0.606 RESID 125 (R): N 115.278 115.278 119.869 -4.591 RESID 125 (R): C 178.473 178.473 178.892 -0.419 RESID 125 (R): CA 58.459 58.459 58.788 -0.329 RESID 125 (R): CB 27.079 27.079 29.513 -2.434 RESID 125 (R): H 6.809 6.809 7.870 -1.061 RESID 126 (I): N 124.160 124.160 119.260 4.900 RESID 126 (I): C 178.172 178.172 177.543 0.629 RESID 126 (I): CA 60.927 60.927 62.666 -1.740 RESID 126 (I): CB 34.466 34.466 37.385 -2.918 RESID 126 (I): H 7.408 7.408 7.940 -0.532 RESID 127 (R): N 117.136 117.136 121.153 -4.017 RESID 127 (R): C 179.227 179.227 178.758 0.469 RESID 127 (R): CA 60.216 60.216 59.747 0.469 RESID 127 (R): CB 27.789 27.789 29.479 -1.690 RESID 127 (R): H 8.230 8.230 8.286 -0.056 RESID 128 (A): N 121.305 121.305 120.744 0.561 RESID 128 (A): C 179.933 179.933 179.076 0.857 RESID 128 (A): CA 54.706 54.706 55.206 -0.500 RESID 128 (A): CB 18.338 18.338 18.161 0.177 RESID 128 (A): H 8.666 8.666 8.238 0.428 RESID 129 (A): N 120.943 120.943 121.676 -0.733 RESID 129 (A): C 181.336 181.336 179.865 1.471 RESID 129 (A): CA 54.708 54.708 54.846 -0.138 RESID 129 (A): CB 16.860 16.860 18.279 -1.419 RESID 129 (A): H 7.837 7.837 7.405 0.432 RESID 130 (L): N 117.726 117.726 118.650 -0.924 RESID 130 (L): C 179.432 179.432 180.001 -0.569 RESID 130 (L): CA 57.176 57.176 58.084 -0.908 RESID 130 (L): CB 40.566 40.566 41.816 -1.250 RESID 130 (L): H 8.114 8.114 8.475 -0.361 RESID 131 (K): N 124.115 124.115 121.086 3.029 RESID 131 (K): C 181.452 181.452 179.599 1.853 RESID 131 (K): CA 58.886 58.886 58.858 0.028 RESID 131 (K): CB 32.198 32.198 31.797 0.401 RESID 131 (K): H 8.849 8.849 8.557 0.292 RESID 132 (K): N 119.447 119.447 118.228 1.219 RESID 132 (K): C 177.607 177.607 177.903 -0.296 RESID 132 (K): CA 57.952 57.952 58.483 -0.532 RESID 132 (K): CB 31.425 31.425 31.933 -0.508 RESID 132 (K): H 7.778 7.778 8.063 -0.285 RESID 133 (K): N 116.638 116.638 115.645 0.993 RESID 133 (K): C 174.681 174.681 175.399 -0.718 RESID 133 (K): CA 55.078 55.078 55.198 -0.120 RESID 133 (K): CB 31.640 31.640 32.937 -1.297 RESID 133 (K): H 7.617 7.617 7.776 -0.159 RESID 134 (N): N 110.792 110.792 116.973 -6.181 RESID 134 (N): C 174.034 174.034 173.133 0.901 RESID 134 (N): CA 54.615 54.615 53.875 0.740 RESID 134 (N): CB 36.052 36.052 37.014 -0.962 RESID 134 (N): H 8.123 8.123 8.368 -0.245 RESID 135 (Y): N 115.867 115.867 116.326 -0.459 RESID 135 (Y): C 175.122 175.122 174.703 0.419 RESID 135 (Y): CA 56.752 56.752 57.118 -0.366 RESID 135 (Y): CB 41.916 41.916 43.184 -1.268 RESID 135 (Y): H 8.133 8.133 7.591 0.542 RESID 136 (K): N 119.870 119.870 121.349 -1.479 RESID 136 (K): C 174.324 174.324 175.197 -0.873 RESID 136 (K): CA 55.181 55.181 55.531 -0.350 RESID 136 (K): CB 34.073 34.073 34.914 -0.841 RESID 136 (K): H 9.234 9.234 8.546 0.688 RESID 137 (L): N 129.708 129.708 124.997 4.711 RESID 137 (L): C 173.798 173.798 174.949 -1.151 RESID 137 (L): CA 52.834 52.834 55.991 -3.157 RESID 137 (L): CB 44.983 44.983 41.729 3.254 RESID 137 (L): H 8.959 8.959 8.372 0.587 RESID 140 (Y): N 120.580 120.580 113.225 7.355 RESID 140 (Y): C 174.705 174.705 176.151 -1.446 RESID 140 (Y): CA 56.452 56.452 58.768 -2.316 RESID 140 (Y): CB 38.301 38.301 38.891 -0.590 RESID 140 (Y): H 8.962 8.962 7.548 1.414 RESID 141 (G): N 104.986 104.986 102.958 2.028 RESID 141 (G): C 181.854 181.854 172.118 9.736 RESID 141 (G): CA 44.122 44.122 44.648 -0.526 RESID 141 (G): H 7.555 7.555 7.282 0.273 RESID 142 (L): N 118.269 118.269 122.494 -4.225 RESID 142 (L): C 174.067 174.067 175.785 -1.718 RESID 142 (L): CA 52.502 52.502 53.047 -0.545 RESID 142 (L): CB 44.542 44.542 41.480 3.062 RESID 142 (L): H 7.794 7.794 8.423 -0.629 RESID 143 (F): N 122.076 122.076 125.689 -3.613 RESID 143 (F): C 175.199 175.199 175.670 -0.471 RESID 143 (F): CA 56.032 56.032 57.125 -1.093 RESID 143 (F): CB 42.070 42.070 38.716 3.354 RESID 143 (F): H 9.522 9.522 7.974 1.548 RESID 144 (K): N 121.305 121.305 125.504 -4.199 RESID 144 (K): C 176.917 176.917 176.214 0.703 RESID 144 (K): CA 55.356 55.356 54.236 1.119 RESID 144 (K): CB 33.679 33.679 32.387 1.292 RESID 144 (K): H 9.076 9.076 9.107 -0.031 RESID 145 (N): N 126.834 126.834 121.636 5.198 RESID 145 (N): C 175.070 175.070 175.387 -0.317 RESID 145 (N): CA 54.764 54.764 54.388 0.376 RESID 145 (N): CB 36.430 36.430 38.060 -1.630 RESID 145 (N): H 9.618 9.618 8.782 0.836 RESID 146 (Q): N 110.112 110.112 111.953 -1.841 RESID 146 (Q): C 175.198 175.198 175.335 -0.137 RESID 146 (Q): CA 56.896 56.896 57.863 -0.967 RESID 146 (Q): CB 26.368 26.368 27.866 -1.498 RESID 146 (Q): H 9.140 9.140 8.763 0.377 RESID 147 (T): N 116.003 116.003 117.509 -1.506 RESID 147 (T): C 173.224 173.224 173.762 -0.538 RESID 147 (T): CA 61.450 61.450 61.638 -0.188 RESID 147 (T): CB 70.285 70.285 69.178 1.107 RESID 147 (T): H 8.069 8.069 7.451 0.618 RESID 148 (L): N 129.281 129.281 130.587 -1.306 RESID 148 (L): C 176.703 176.703 175.462 1.241 RESID 148 (L): CA 55.466 55.466 55.738 -0.272 RESID 148 (L): CB 41.725 41.725 43.091 -1.366 RESID 148 (L): H 8.831 8.831 8.687 0.144 RESID 149 (V): N 130.189 130.189 126.335 3.854 RESID 149 (V): C 175.012 175.012 174.020 0.992 RESID 149 (V): CA 59.269 59.269 58.651 0.618 RESID 149 (V): CB 31.456 31.456 34.962 -3.506 RESID 149 (V): H 9.243 9.243 8.189 1.054 RESID 151 (L): N 123.481 123.481 115.657 7.824 RESID 151 (L): C 177.679 177.679 176.757 0.922 RESID 151 (L): CA 53.997 53.997 52.924 1.073 RESID 151 (L): CB 43.619 43.619 42.405 1.214 RESID 151 (L): H 8.080 8.080 8.135 -0.055 RESID 152 (K): N 126.381 126.381 121.820 4.561 RESID 152 (K): C 175.115 175.115 175.312 -0.197 RESID 152 (K): CA 54.596 54.596 56.306 -1.710 RESID 152 (K): CB 29.065 29.065 32.280 -3.215 RESID 152 (K): H 9.112 9.112 8.864 0.248 RESID 153 (I): N 113.737 113.737 116.163 -2.426 RESID 153 (I): C 175.748 175.748 173.859 1.889 RESID 153 (I): CA 58.389 58.389 59.245 -0.856 RESID 153 (I): CB 41.803 41.803 41.244 0.559 RESID 153 (I): H 7.304 7.304 7.587 -0.283 RESID 154 (T): N 110.656 110.656 112.999 -2.343 RESID 154 (T): C 174.864 174.864 173.521 1.343 RESID 154 (T): CA 62.141 62.141 62.377 -0.236 RESID 154 (T): CB 70.413 70.413 70.175 0.238 RESID 154 (T): H 9.382 9.382 8.337 1.045 RESID 155 (T): N 110.746 110.746 117.034 -6.288 RESID 155 (T): C 174.718 174.718 175.230 -0.512 RESID 155 (T): CA 58.785 58.785 61.283 -2.498 RESID 155 (T): CB 72.277 72.277 70.962 1.315 RESID 155 (T): H 7.746 7.746 7.761 -0.015 RESID 156 (E): N 122.302 122.302 124.337 -2.035 RESID 156 (E): C 177.289 177.289 178.429 -1.140 RESID 156 (E): CA 58.824 58.824 61.306 -2.482 RESID 156 (E): CB 28.381 28.381 29.098 -0.716 RESID 156 (E): H 9.490 9.490 9.070 0.420 RESID 157 (K): N 118.905 118.905 117.753 1.152 RESID 157 (K): C 178.241 178.241 179.176 -0.935 RESID 157 (K): CA 59.765 59.765 59.620 0.145 RESID 157 (K): CB 31.278 31.278 31.684 -0.406 RESID 157 (K): H 8.329 8.329 8.519 -0.190 RESID 158 (E): N 116.230 116.230 119.399 -3.169 RESID 158 (E): C 178.988 178.988 179.006 -0.018 RESID 158 (E): CA 58.256 58.256 59.492 -1.236 RESID 158 (E): CB 29.058 29.058 29.154 -0.096 RESID 158 (E): H 7.611 7.611 8.063 -0.452 RESID 159 (L): N 118.978 118.978 121.034 -2.056 RESID 159 (L): C 176.347 176.347 178.199 -1.852 RESID 159 (L): CA 53.239 53.239 58.669 -5.430 RESID 159 (L): CB 39.543 39.543 41.932 -2.389 RESID 159 (L): H 7.704 7.704 8.088 -0.384 RESID 160 (I): N 117.227 117.227 115.753 1.474 RESID 160 (I): C 177.219 177.219 177.534 -0.315 RESID 160 (I): CA 65.615 65.615 65.422 0.193 RESID 160 (I): CB 37.557 37.557 37.223 0.334 RESID 160 (I): H 7.886 7.886 8.406 -0.520 RESID 161 (K): N 115.912 115.912 120.454 -4.542 RESID 161 (K): C 180.990 180.990 179.360 1.630 RESID 161 (K): CA 58.631 58.631 58.189 0.442 RESID 161 (K): CB 30.748 30.748 31.894 -1.146 RESID 161 (K): H 7.536 7.536 7.815 -0.279 RESID 162 (E): N 120.852 120.852 120.072 0.780 RESID 162 (E): C 178.793 178.793 178.079 0.714 RESID 162 (E): CA 57.982 57.982 58.876 -0.894 RESID 162 (E): CB 27.792 27.792 29.345 -1.553 RESID 162 (E): H 8.392 8.392 8.160 0.232 RESID 163 (L): N 115.912 115.912 117.047 -1.135 RESID 163 (L): C 176.370 176.370 177.112 -0.742 RESID 163 (L): CA 55.094 55.094 55.660 -0.566 RESID 163 (L): CB 41.174 41.174 42.494 -1.320 RESID 163 (L): H 8.031 8.031 7.918 0.113 RESID 164 (G): N 103.160 103.160 103.750 -0.590 RESID 164 (G): C 174.240 174.240 174.244 -0.004 RESID 164 (G): CA 44.302 44.302 44.594 -0.293 RESID 164 (G): H 7.625 7.625 7.471 0.154 RESID 165 (F): N 117.952 117.952 118.317 -0.365 RESID 165 (F): C 174.556 174.556 174.828 -0.272 RESID 165 (F): CA 55.465 55.465 55.815 -0.350 RESID 165 (F): CB 40.762 40.762 41.743 -0.981 RESID 165 (F): H 7.283 7.283 8.362 -1.079 RESID 166 (T): N 118.178 118.178 114.576 3.602 RESID 166 (T): C 175.306 175.306 173.983 1.323 RESID 166 (T): CA 63.466 63.466 61.062 2.404 RESID 166 (T): CB 68.721 68.721 70.546 -1.825 RESID 166 (T): H 9.678 9.678 8.712 0.966 RESID 167 (Y): N 128.239 128.239 124.374 3.865 RESID 167 (Y): C 173.297 173.297 175.260 -1.963 RESID 167 (Y): CA 60.412 60.412 59.336 1.076 RESID 167 (Y): CB 36.722 36.722 38.858 -2.136 RESID 167 (Y): H 9.264 9.264 8.558 0.706 RESID 168 (R): N 126.789 126.789 127.492 -0.703 RESID 168 (R): C 175.297 175.297 174.855 0.442 RESID 168 (R): CA 52.765 52.765 54.240 -1.475 RESID 168 (R): CB 31.326 31.326 31.663 -0.337 RESID 168 (R): H 7.030 7.030 8.142 -1.112 RESID 169 (I): N 119.221 119.221 118.135 1.086 RESID 169 (I): C 174.522 174.522 175.361 -0.839 RESID 169 (I): CA 60.279 60.279 57.230 3.049 RESID 169 (I): CB 34.647 34.647 39.842 -5.194 RESID 169 (I): H 8.349 8.349 8.114 0.235 RESID 171 (K): N 111.335 111.335 118.620 -7.285 RESID 171 (K): C 176.638 176.638 177.537 -0.899 RESID 171 (K): CA 57.538 57.538 58.928 -1.390 RESID 171 (K): CB 31.967 31.967 31.807 0.160 RESID 171 (K): H 8.198 8.198 8.339 -0.141 RESID 172 (K): N 116.411 116.411 118.064 -1.653 RESID 172 (K): C 175.331 175.331 175.509 -0.178 RESID 172 (K): CA 54.001 54.001 54.358 -0.357 RESID 172 (K): CB 31.818 31.818 32.441 -0.623 RESID 172 (K): H 7.843 7.843 7.610 0.233 RESID 173 (R): N 120.490 120.490 119.576 0.914 RESID 173 (R): C 172.830 172.830 174.873 -2.043 RESID 173 (R): CA 57.175 57.175 57.331 -0.156 RESID 173 (R): CB 28.829 28.829 30.411 -1.582 RESID 173 (R): H 6.917 6.917 7.560 -0.643 N HA C CA CB H RESID 3 (T): 0.388 ----- 0.117 0.347 0.436 0.446 RESID 4 (L): -1.664 ----- 0.407 -0.199 -2.924 -0.333 RESID 5 (I): 1.825 ----- 0.906 0.555 -0.689 -0.008 RESID 6 (Q): -0.924 ----- 0.271 -0.708 -0.304 -0.156 RESID 7 (G): -1.580 ----- -1.172 0.436 ----- 0.821 RESID 8 (K): -2.396 ----- 0.786 0.774 -0.958 1.083 RESID 9 (K): 0.858 ----- ----- -0.437 -0.852 0.271 RESID 10 (I): 3.514 ----- -0.188 0.278 -1.142 0.703 RESID 11 (V): -1.321 ----- -1.589 1.433 0.082 -0.551 RESID 12 (N): -1.700 ----- -0.281 -0.230 -0.802 0.338 RESID 13 (H): 0.218 ----- -0.093 1.021 -0.652 -0.217 RESID 14 (L): -4.943 ----- 1.275 0.292 -0.834 -0.168 RESID 15 (R): -1.735 ----- -0.658 3.386 0.073 0.133 RESID 16 (S): -5.320 ----- 0.778 -1.875 -0.357 -0.407 RESID 17 (R): -0.512 ----- -1.101 0.218 0.830 0.286 RESID 18 (L): 1.383 ----- 1.054 -0.761 0.120 1.298 RESID 19 (A): 2.023 ----- -1.386 -0.852 0.559 0.811 RESID 20 (F): -2.746 ----- -0.210 -1.245 0.003 -0.010 RESID 21 (E): 1.810 ----- -0.345 -0.244 -2.042 -1.167 RESID 22 (Y): 4.590 ----- 0.458 -3.190 -0.746 0.256 RESID 23 (N): 0.592 ----- 0.189 -0.876 -1.287 0.202 RESID 24 (G): 0.335 ----- -1.102 -0.119 ----- 0.473 RESID 25 (Q): -1.955 ----- -1.281 -2.075 0.373 -0.442 RESID 26 (L): 2.243 ----- -0.285 0.083 -2.622 0.146 RESID 27 (I): 5.395 ----- 0.889 0.314 -2.633 0.024 RESID 28 (K): -0.778 ----- 0.922 1.130 -1.632 0.055 RESID 29 (I): 7.515 ----- 1.284 0.335 -3.225 0.261 RESID 30 (L): 6.127 ----- 1.275 1.423 -4.307 0.691 RESID 31 (S): 1.042 ----- 1.749 -0.308 -0.983 0.223 RESID 32 (K): -5.179 ----- 0.273 0.000 -1.377 0.048 RESID 33 (N): 1.936 ----- -1.178 -1.166 -2.501 0.376 RESID 34 (I): -0.437 ----- 1.006 0.775 -2.173 -0.100 RESID 35 (V): 4.617 ----- 0.936 0.008 -1.641 0.945 RESID 36 (A): -1.820 ----- 0.320 1.111 -0.304 0.381 RESID 37 (V): -4.338 ----- -1.596 -0.324 -0.313 0.595 RESID 38 (G): 2.595 ----- -1.686 -0.815 ----- 0.995 RESID 39 (S): -2.644 ----- -1.618 -2.287 -1.625 1.411 RESID 40 (L): -5.566 ----- 2.439 1.193 0.344 -0.332 RESID 41 (R): 4.276 ----- -0.644 1.405 -2.339 -0.623 RESID 42 (R): -7.232 ----- -3.613 -1.203 -2.456 -0.778 RESID 43 (E): -3.308 ----- 1.028 -0.863 -1.952 -0.520 RESID 44 (E): -0.560 ----- -1.446 0.970 -2.236 -0.049 RESID 45 (K): -4.606 ----- 0.931 0.985 -1.171 -0.441 RESID 46 (M): -3.170 ----- -0.535 -1.717 -1.565 0.145 RESID 47 (L): -0.837 ----- 2.174 -0.584 -1.285 0.379 RESID 48 (N): 0.591 ----- -0.605 0.964 -0.874 0.472 RESID 49 (D): -3.333 ----- -0.279 -2.164 -4.917 -0.429 RESID 50 (V): 0.268 ----- -1.773 0.425 -1.231 0.295 RESID 51 (D): -1.249 ----- -1.155 -0.330 -0.061 0.420 RESID 52 (L): -1.414 ----- -1.475 -1.082 -2.369 0.359 RESID 53 (L): -1.327 ----- -1.734 -0.760 1.721 0.538 RESID 54 (I): 1.041 ----- -1.058 -1.820 -0.975 0.619 RESID 55 (I): 7.815 ----- 1.215 -3.202 -7.948 1.563 RESID 56 (V): 6.009 ----- 2.110 0.048 -1.375 0.741 RESID 58 (E): -6.121 ----- -1.567 -0.812 0.975 -1.471 RESID 59 (K): 2.888 ----- 0.815 -0.257 -1.456 0.339 RESID 60 (K): -2.827 ----- -1.547 -0.756 -0.966 0.809 RESID 61 (L): -2.762 ----- -0.173 -2.619 -0.284 -0.577 RESID 62 (L): 0.940 ----- -0.142 0.014 -1.229 0.182 RESID 63 (K): -4.116 ----- -2.071 -0.597 -1.230 -0.103 RESID 64 (H): -3.402 ----- 0.138 -1.566 0.291 -0.105 RESID 65 (V): -1.901 ----- -2.399 1.809 -2.280 -0.300 RESID 66 (L): -5.743 ----- ----- -0.103 -4.451 1.816 RESID 68 (N): -6.252 ----- 1.445 -2.255 -1.044 -0.856 RESID 69 (I): -2.636 ----- ----- 0.059 -2.922 -1.301 RESID 70 (R): -1.744 ----- 1.334 -1.698 -1.589 -0.048 RESID 71 (I): -2.692 ----- 1.158 0.527 -3.490 -0.227 RESID 72 (K): -1.080 ----- 1.053 1.129 -1.210 -0.020 RESID 73 (G): 1.428 ----- -0.177 0.554 ----- 0.106 RESID 74 (L): -1.002 ----- 0.587 -0.423 -1.108 -0.381 RESID 75 (S): 2.374 ----- 0.552 -0.154 -0.522 0.544 RESID 76 (F): -2.907 ----- -0.753 -0.546 -0.523 0.395 RESID 77 (S): -3.513 ----- -0.188 -1.575 -0.906 0.217 RESID 78 (V): -2.086 ----- -0.258 -0.296 0.545 0.188 RESID 79 (K): -0.018 ----- 1.548 3.438 -1.306 0.266 RESID 80 (V): -15.665 ----- ----- -4.130 1.565 -1.272 RESID 81 (C): -4.549 ----- -1.424 1.601 -1.562 1.346 RESID 82 (G): 2.435 ----- -2.697 -1.790 ----- -0.060 RESID 83 (E): -7.945 ----- 2.342 0.149 -0.378 -0.154 RESID 84 (R): 0.504 ----- 1.805 -0.708 0.819 1.250 RESID 85 (K): 4.167 ----- -1.739 0.100 0.589 1.049 RESID 86 (C): 7.048 ----- -1.290 -2.153 0.742 0.965 RESID 87 (V): 1.618 ----- -0.699 -0.161 -0.468 -0.132 RESID 88 (L): -1.094 ----- 0.080 -1.750 -1.538 0.382 RESID 89 (F): -6.738 ----- 3.352 0.000 -2.481 0.013 RESID 90 (I): -0.396 ----- 0.035 0.083 -2.240 0.455 RESID 91 (E): 0.244 ----- 1.254 -0.810 -3.460 0.003 RESID 92 (W): 2.066 ----- 0.007 -0.421 -1.137 1.033 RESID 93 (E): 6.978 ----- -0.131 -0.775 -2.463 -0.161 RESID 94 (K): -3.720 ----- -0.365 0.261 -2.403 0.148 RESID 95 (K): 2.228 ----- 0.353 -0.104 -1.618 0.273 RESID 96 (T): 2.739 ----- 0.972 0.863 -0.502 0.216 RESID 97 (Y): -1.672 ----- -1.477 -0.536 -0.380 0.481 RESID 98 (Q): 3.782 ----- -1.694 0.180 -2.885 0.062 RESID 99 (L): 5.645 ----- -1.998 -1.393 -1.086 -0.022 RESID 100 (D): 0.108 ----- -2.139 -3.691 -6.948 0.661 RESID 101 (L): -4.661 ----- -1.576 -2.486 -2.018 0.127 RESID 102 (F): -2.682 ----- 0.131 -2.044 0.389 -0.732 RESID 103 (T): -13.198 ----- 1.191 -4.366 2.328 -0.838 RESID 104 (A): -5.948 ----- 0.813 -0.823 0.011 0.928 RESID 105 (L): 0.920 ----- 0.489 -0.776 -2.094 -0.942 RESID 106 (A): -0.499 ----- 1.912 1.022 -1.113 -0.457 RESID 107 (E): -0.600 ----- 1.106 0.369 -0.702 0.989 RESID 108 (E): -3.085 ----- 0.783 -1.447 0.076 0.169 RESID 109 (K): -3.356 ----- -3.577 0.733 -0.201 0.336 RESID 111 (Y): -3.835 ----- 1.670 -1.369 -1.155 -1.856 RESID 112 (A): 1.223 ----- 0.404 -0.118 0.300 0.124 RESID 113 (I): -0.575 ----- 0.397 2.818 0.568 1.081 RESID 114 (F): 4.018 ----- 2.432 -0.870 0.167 -0.167 RESID 115 (H): 1.737 ----- 0.909 2.632 -0.104 0.345 RESID 116 (F): -10.540 ----- 0.957 1.605 -3.597 1.242 RESID 117 (T): 7.451 ----- -2.001 4.368 -1.940 -0.135 RESID 118 (G): -6.798 ----- 4.983 1.265 ----- -1.106 RESID 120 (V): -2.149 ----- -1.025 1.095 -2.028 -0.117 RESID 121 (S): -5.072 ----- -0.749 -0.997 -1.883 -0.002 RESID 122 (Y): 0.106 ----- -2.551 -2.604 -0.185 -1.513 RESID 123 (L): -4.385 ----- -0.399 -1.398 -0.827 -0.696 RESID 124 (I): -3.511 ----- -0.703 -0.501 -0.888 -0.606 RESID 125 (R): -4.591 ----- -0.419 -0.329 -2.434 -1.061 RESID 126 (I): 4.900 ----- 0.629 -1.740 -2.918 -0.532 RESID 127 (R): -4.017 ----- 0.469 0.469 -1.690 -0.056 RESID 128 (A): 0.561 ----- 0.857 -0.500 0.177 0.428 RESID 129 (A): -0.733 ----- 1.471 -0.138 -1.419 0.432 RESID 130 (L): -0.924 ----- -0.569 -0.908 -1.250 -0.361 RESID 131 (K): 3.029 ----- 1.853 0.028 0.401 0.292 RESID 132 (K): 1.219 ----- -0.296 -0.532 -0.508 -0.285 RESID 133 (K): 0.993 ----- -0.718 -0.120 -1.297 -0.159 RESID 134 (N): -6.181 ----- 0.901 0.740 -0.962 -0.245 RESID 135 (Y): -0.459 ----- 0.419 -0.366 -1.268 0.542 RESID 136 (K): -1.479 ----- -0.873 -0.350 -0.841 0.688 RESID 137 (L): 4.711 ----- -1.151 -3.157 3.254 0.587 RESID 140 (Y): 7.355 ----- -1.446 -2.316 -0.590 1.414 RESID 141 (G): 2.028 ----- 9.736 -0.526 ----- 0.273 RESID 142 (L): -4.225 ----- -1.718 -0.545 3.062 -0.629 RESID 143 (F): -3.613 ----- -0.471 -1.093 3.354 1.548 RESID 144 (K): -4.199 ----- 0.703 1.119 1.292 -0.031 RESID 145 (N): 5.198 ----- -0.317 0.376 -1.630 0.836 RESID 146 (Q): -1.841 ----- -0.137 -0.967 -1.498 0.377 RESID 147 (T): -1.506 ----- -0.538 -0.188 1.107 0.618 RESID 148 (L): -1.306 ----- 1.241 -0.272 -1.366 0.144 RESID 149 (V): 3.854 ----- 0.992 0.618 -3.506 1.054 RESID 151 (L): 7.824 ----- 0.922 1.073 1.214 -0.055 RESID 152 (K): 4.561 ----- -0.197 -1.710 -3.215 0.248 RESID 153 (I): -2.426 ----- 1.889 -0.856 0.559 -0.283 RESID 154 (T): -2.343 ----- 1.343 -0.236 0.238 1.045 RESID 155 (T): -6.288 ----- -0.512 -2.498 1.315 -0.015 RESID 156 (E): -2.035 ----- -1.140 -2.482 -0.716 0.420 RESID 157 (K): 1.152 ----- -0.935 0.145 -0.406 -0.190 RESID 158 (E): -3.169 ----- -0.018 -1.236 -0.096 -0.452 RESID 159 (L): -2.056 ----- -1.852 -5.430 -2.389 -0.384 RESID 160 (I): 1.474 ----- -0.315 0.193 0.334 -0.520 RESID 161 (K): -4.542 ----- 1.630 0.442 -1.146 -0.279 RESID 162 (E): 0.780 ----- 0.714 -0.894 -1.553 0.232 RESID 163 (L): -1.135 ----- -0.742 -0.566 -1.320 0.113 RESID 164 (G): -0.590 ----- -0.004 -0.293 ----- 0.154 RESID 165 (F): -0.365 ----- -0.272 -0.350 -0.981 -1.079 RESID 166 (T): 3.602 ----- 1.323 2.404 -1.825 0.966 RESID 167 (Y): 3.865 ----- -1.963 1.076 -2.136 0.706 RESID 168 (R): -0.703 ----- 0.442 -1.475 -0.337 -1.112 RESID 169 (I): 1.086 ----- -0.839 3.049 -5.194 0.235 RESID 171 (K): -7.285 ----- -0.899 -1.390 0.160 -0.141 RESID 172 (K): -1.653 ----- -0.178 -0.357 -0.623 0.233 RESID 173 (R): 0.914 ----- -2.043 -0.156 -1.582 -0.643 DATA CS_STAT_INFO N RMS: 3.938 ppm Count: 164 Average Difference: 0.697 +/- 3.888 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: 1.523 ppm Count: 160 Average Difference: -0.007 +/- 1.528 ppm DATA CS_STAT_INFO CA RMS: 1.469 ppm Count: 164 Average Difference: 0.358 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.913 ppm Count: 156 Average Difference: 1.062 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 164 Average Difference: -0.125 +/- 0.652 ppm