For BMRB entry 25381: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.507 0.116 RESID 3 (N): C 174.127 174.127 176.590 -2.463 RESID 3 (N): CA 53.199 53.199 55.763 -2.564 RESID 3 (N): CB 38.892 38.892 38.072 0.820 RESID 4 (N): N 121.054 121.054 118.608 2.446 RESID 4 (N): HA 4.636 4.636 4.580 0.056 RESID 4 (N): C 173.961 173.961 177.499 -3.538 RESID 4 (N): CA 54.075 54.075 55.711 -1.636 RESID 4 (N): CB 38.287 38.287 38.075 0.212 RESID 4 (N): H 8.567 8.567 8.599 -0.032 RESID 5 (L): N 123.529 123.529 120.683 2.846 RESID 5 (L): HA 4.151 4.151 4.032 0.119 RESID 5 (L): C 177.157 177.157 178.487 -1.330 RESID 5 (L): CA 56.708 56.708 58.006 -1.298 RESID 5 (L): CB 41.788 41.788 41.536 0.252 RESID 5 (L): H 8.084 8.084 8.038 0.046 RESID 6 (Q): N 122.323 122.323 118.892 3.431 RESID 6 (Q): HA 4.062 4.062 3.946 0.116 RESID 6 (Q): C 175.439 175.439 178.493 -3.054 RESID 6 (Q): CA 57.994 57.994 59.423 -1.429 RESID 6 (Q): CB 28.954 28.954 28.552 0.402 RESID 6 (Q): H 8.310 8.310 8.096 0.214 RESID 7 (R): N 122.314 122.314 119.130 3.184 RESID 7 (R): HA 4.023 4.023 4.026 -0.003 RESID 7 (R): C 177.094 177.094 178.649 -1.555 RESID 7 (R): CA 58.748 58.748 59.649 -0.901 RESID 7 (R): CB 29.783 29.783 30.088 -0.305 RESID 7 (R): H 8.164 8.164 7.817 0.347 RESID 8 (D): N 122.398 122.398 120.295 2.103 RESID 8 (D): HA 4.420 4.420 4.575 -0.155 RESID 8 (D): C 176.645 176.645 178.059 -1.414 RESID 8 (D): CA 56.286 56.286 57.298 -1.012 RESID 8 (D): CB 40.228 40.228 40.598 -0.370 RESID 8 (D): H 8.330 8.330 8.199 0.131 RESID 9 (A): N 126.091 126.091 122.601 3.490 RESID 9 (A): HA 4.161 4.161 4.042 0.119 RESID 9 (A): C 179.393 179.393 179.809 -0.416 RESID 9 (A): CA 54.876 54.876 55.426 -0.550 RESID 9 (A): CB 18.839 18.839 18.765 0.074 RESID 9 (A): H 8.191 8.191 7.978 0.213 RESID 10 (I): N 121.817 121.817 119.253 2.564 RESID 10 (I): HA 3.525 3.525 3.612 -0.087 RESID 10 (I): C 175.414 175.414 177.799 -2.385 RESID 10 (I): CA 64.916 64.916 65.418 -0.502 RESID 10 (I): CB 37.411 37.411 37.883 -0.472 RESID 10 (I): H 8.177 8.177 8.004 0.173 RESID 11 (A): N 123.770 123.770 122.674 1.096 RESID 11 (A): HA 3.946 3.946 3.963 -0.017 RESID 11 (A): C 178.972 178.972 179.261 -0.289 RESID 11 (A): CA 55.432 55.432 55.264 0.168 RESID 11 (A): CB 17.861 17.861 18.173 -0.312 RESID 11 (A): H 7.906 7.906 8.638 -0.732 RESID 12 (A): N 120.766 120.766 120.818 -0.052 RESID 12 (A): HA 4.081 4.081 4.007 0.074 RESID 12 (A): C 178.989 178.989 179.315 -0.326 RESID 12 (A): CA 54.654 54.654 54.999 -0.345 RESID 12 (A): CB 17.682 17.682 18.505 -0.823 RESID 12 (A): H 7.922 7.922 8.066 -0.144 RESID 13 (A): N 123.093 123.093 121.883 1.210 RESID 13 (A): HA 3.783 3.783 4.241 -0.458 RESID 13 (A): C 177.735 177.735 179.755 -2.020 RESID 13 (A): CA 54.752 54.752 55.282 -0.530 RESID 13 (A): CB 18.359 18.359 18.607 -0.248 RESID 13 (A): H 7.793 7.793 7.886 -0.093 RESID 14 (I): N 120.835 120.835 114.689 6.146 RESID 14 (I): HA 3.094 3.094 3.682 -0.588 RESID 14 (I): C 176.036 176.036 177.470 -1.434 RESID 14 (I): CA 65.331 65.331 64.813 0.518 RESID 14 (I): CB 37.710 37.710 37.510 0.201 RESID 14 (I): H 8.101 8.101 8.279 -0.178 RESID 15 (D): N 121.557 121.557 121.959 -0.402 RESID 15 (D): HA 4.379 4.379 4.375 0.004 RESID 15 (D): C 177.414 177.414 178.959 -1.545 RESID 15 (D): CA 57.885 57.885 57.757 0.128 RESID 15 (D): CB 39.705 39.705 40.280 -0.575 RESID 15 (D): H 7.456 7.456 8.312 -0.856 RESID 16 (V): N 121.544 121.544 120.244 1.300 RESID 16 (V): HA 3.454 3.454 3.672 -0.218 RESID 16 (V): C 178.087 178.087 178.469 -0.382 RESID 16 (V): CA 66.500 66.500 66.420 0.080 RESID 16 (V): CB 31.134 31.134 31.795 -0.661 RESID 16 (V): H 7.146 7.146 7.884 -0.738 RESID 17 (L): N 123.377 123.377 121.785 1.592 RESID 17 (L): HA 4.511 4.511 4.052 0.459 RESID 17 (L): C 181.580 181.580 178.361 3.219 RESID 17 (L): CA 57.454 57.454 58.024 -0.570 RESID 17 (L): CB 40.991 40.991 42.097 -1.106 RESID 17 (L): H 8.503 8.503 8.072 0.431 RESID 18 (N): N 121.118 121.118 116.754 4.364 RESID 18 (N): HA 4.723 4.723 4.612 0.111 RESID 18 (N): C 174.689 174.689 177.454 -2.765 RESID 18 (N): CA 54.922 54.922 55.041 -0.119 RESID 18 (N): CB 38.039 38.039 38.859 -0.820 RESID 18 (N): H 8.773 8.773 8.176 0.597 RESID 19 (E): N 122.095 122.095 118.659 3.436 RESID 19 (E): HA 4.414 4.414 4.221 0.193 RESID 19 (E): C 173.511 173.511 175.805 -2.294 RESID 19 (E): CA 56.045 56.045 57.659 -1.614 RESID 19 (E): CB 29.558 29.558 30.374 -0.816 RESID 19 (E): H 7.585 7.585 8.417 -0.832 RESID 20 (E): N 112.784 112.784 117.027 -4.243 RESID 20 (E): HA 3.921 3.921 4.054 -0.133 RESID 20 (E): C 173.674 173.674 174.801 -1.127 RESID 20 (E): CA 57.588 57.588 57.203 0.386 RESID 20 (E): CB 26.401 26.401 28.088 -1.688 RESID 20 (E): H 7.981 7.981 8.516 -0.535 RESID 21 (R): N 117.844 117.844 118.581 -0.737 RESID 21 (R): HA 4.602 4.602 4.546 0.056 RESID 21 (R): C 172.958 172.958 173.366 -0.408 RESID 21 (R): CA 54.453 54.453 55.467 -1.014 RESID 21 (R): CB 33.313 33.313 31.934 1.379 RESID 21 (R): H 6.939 6.939 7.938 -0.999 RESID 22 (V): N 119.997 119.997 120.749 -0.752 RESID 22 (V): HA 4.358 4.358 4.596 -0.238 RESID 22 (V): C 173.302 173.302 174.343 -1.041 RESID 22 (V): CA 61.144 61.144 59.897 1.247 RESID 22 (V): CB 33.697 33.697 34.444 -0.747 RESID 22 (V): H 7.306 7.306 8.025 -0.719 RESID 23 (I): N 116.971 116.971 122.391 -5.420 RESID 23 (I): HA 4.782 4.782 4.852 -0.070 RESID 23 (I): C 172.762 172.762 174.012 -1.250 RESID 23 (I): CA 58.765 58.765 58.491 0.274 RESID 23 (I): CB 42.618 42.618 42.136 0.482 RESID 23 (I): H 8.115 8.115 9.131 -1.016 RESID 24 (A): N 123.094 123.094 123.084 0.010 RESID 24 (A): HA 5.851 5.851 4.429 1.422 RESID 24 (A): C 175.197 175.197 176.352 -1.155 RESID 24 (A): CA 49.902 49.902 52.835 -2.933 RESID 24 (A): CB 22.442 22.442 19.156 3.286 RESID 24 (A): H 8.439 8.439 8.628 -0.189 RESID 25 (Y): N 117.844 117.844 126.061 -8.217 RESID 25 (Y): HA 5.044 5.044 4.900 0.144 RESID 25 (Y): C 168.534 168.534 172.650 -4.116 RESID 25 (Y): CA 54.646 54.646 54.811 -0.165 RESID 25 (Y): CB 36.141 36.141 41.691 -5.550 RESID 25 (Y): H 8.491 8.491 8.856 -0.365 RESID 26 (P): HA 3.588 3.588 4.273 -0.685 RESID 26 (P): C 172.404 172.404 175.061 -2.657 RESID 26 (P): CA 62.435 62.435 62.830 -0.395 RESID 26 (P): CB 30.815 30.815 32.396 -1.581 RESID 27 (T): N 106.959 106.959 114.784 -7.825 RESID 27 (T): HA 3.892 3.892 4.269 -0.377 RESID 27 (T): C 172.016 172.016 174.229 -2.213 RESID 27 (T): CA 60.004 60.004 60.679 -0.675 RESID 27 (T): CB 69.546 69.546 70.981 -1.435 RESID 27 (T): H 6.124 6.124 7.841 -1.717 RESID 28 (E): N 122.315 122.315 122.482 -0.167 RESID 28 (E): C 174.617 174.617 175.776 -1.159 RESID 28 (E): CA 62.740 62.740 57.184 5.556 RESID 28 (E): CB 28.441 28.441 29.367 -0.926 RESID 28 (E): H 10.237 10.237 8.744 1.493 RESID 29 (A): N 119.826 119.826 118.401 1.425 RESID 29 (A): HA 4.820 4.820 4.338 0.482 RESID 29 (A): C 175.465 175.465 175.550 -0.085 RESID 29 (A): CA 52.585 52.585 52.226 0.359 RESID 29 (A): CB 22.223 22.223 20.403 1.820 RESID 29 (A): H 8.934 8.934 7.321 1.613 RESID 30 (V): N 109.492 109.492 120.031 -10.539 RESID 30 (V): HA 4.793 4.793 4.250 0.543 RESID 30 (V): C 175.765 175.765 175.170 0.595 RESID 30 (V): CA 58.590 58.590 60.624 -2.034 RESID 30 (V): CB 35.927 35.927 34.525 1.402 RESID 30 (V): H 7.409 7.409 7.789 -0.380 RESID 31 (F): N 124.493 124.493 124.951 -0.458 RESID 31 (F): HA 4.250 4.250 4.218 0.032 RESID 31 (F): C 173.267 173.267 176.161 -2.894 RESID 31 (F): CA 59.713 59.713 60.096 -0.383 RESID 31 (F): CB 39.198 39.198 39.166 0.032 RESID 31 (F): H 9.269 9.269 8.576 0.693 RESID 32 (G): N 111.549 111.549 108.688 2.861 RESID 32 (G): C 171.892 171.892 172.558 -0.666 RESID 32 (G): CA 42.889 42.889 44.416 -1.527 RESID 32 (G): H 9.239 9.239 8.009 1.230 RESID 33 (V): N 112.436 112.436 114.028 -1.592 RESID 33 (V): HA 5.368 5.368 5.437 -0.069 RESID 33 (V): C 173.984 173.984 174.120 -0.136 RESID 33 (V): CA 58.888 58.888 58.692 0.196 RESID 33 (V): CB 34.559 34.559 35.518 -0.959 RESID 33 (V): H 8.642 8.642 8.905 -0.263 RESID 34 (G): N 106.139 106.139 106.579 -0.440 RESID 34 (G): C 169.405 169.405 171.783 -2.378 RESID 34 (G): CA 46.446 46.446 44.428 2.018 RESID 34 (G): H 8.770 8.770 9.162 -0.392 RESID 35 (C): N 111.171 111.171 116.588 -5.417 RESID 35 (C): HA 4.732 4.732 4.820 -0.088 RESID 35 (C): C 169.522 169.522 172.671 -3.149 RESID 35 (C): CA 55.449 55.449 56.675 -1.226 RESID 35 (C): CB 31.276 31.276 30.887 0.389 RESID 35 (C): H 6.970 6.970 8.468 -1.498 RESID 36 (D): N 122.294 122.294 121.035 1.259 RESID 36 (D): C 173.912 173.912 174.425 -0.513 RESID 36 (D): CA 51.711 51.711 50.803 0.908 RESID 36 (D): CB 42.608 42.608 41.433 1.175 RESID 36 (D): H 8.649 8.649 8.594 0.055 RESID 37 (P): HA 4.448 4.448 4.196 0.252 RESID 37 (P): C 175.124 175.124 175.953 -0.829 RESID 37 (P): CA 64.167 64.167 64.088 0.079 RESID 37 (P): CB 32.747 32.747 32.325 0.422 RESID 38 (D): N 115.438 115.438 119.129 -3.691 RESID 38 (D): HA 4.875 4.875 4.522 0.353 RESID 38 (D): C 174.513 174.513 174.917 -0.404 RESID 38 (D): CA 54.803 54.803 55.699 -0.896 RESID 38 (D): CB 41.797 41.797 39.707 2.090 RESID 38 (D): H 8.264 8.264 8.726 -0.462 RESID 39 (S): N 116.126 116.126 113.536 2.590 RESID 39 (S): HA 4.644 4.644 4.630 0.014 RESID 39 (S): C 171.643 171.643 174.488 -2.845 RESID 39 (S): CA 55.128 55.128 56.980 -1.852 RESID 39 (S): CB 62.124 62.124 66.558 -4.434 RESID 39 (S): H 7.183 7.183 7.590 -0.407 RESID 40 (E): N 133.762 133.762 123.714 10.048 RESID 40 (E): C 176.461 176.461 178.172 -1.711 RESID 40 (E): CA 59.315 59.315 59.170 0.145 RESID 40 (E): CB 28.593 28.593 29.495 -0.902 RESID 40 (E): H 8.418 8.418 8.835 -0.417 RESID 41 (T): N 115.160 115.160 114.276 0.884 RESID 41 (T): HA 3.485 3.485 4.031 -0.546 RESID 41 (T): C 174.834 174.834 175.956 -1.122 RESID 41 (T): CA 66.112 66.112 65.800 0.312 RESID 41 (T): CB 68.691 68.691 68.461 0.230 RESID 41 (T): H 7.809 7.809 8.151 -0.342 RESID 42 (A): N 127.352 127.352 123.554 3.798 RESID 42 (A): HA 3.811 3.811 4.001 -0.190 RESID 42 (A): C 177.238 177.238 179.133 -1.895 RESID 42 (A): CA 55.584 55.584 55.340 0.244 RESID 42 (A): CB 19.041 19.041 18.073 0.969 RESID 42 (A): H 8.513 8.513 7.562 0.951 RESID 43 (V): N 119.488 119.488 118.682 0.806 RESID 43 (V): HA 3.947 3.947 3.571 0.376 RESID 43 (V): C 177.114 177.114 177.598 -0.484 RESID 43 (V): CA 66.748 66.748 66.128 0.620 RESID 43 (V): CB 30.928 30.928 31.984 -1.056 RESID 43 (V): H 8.072 8.072 7.223 0.849 RESID 44 (M): N 119.188 119.188 118.182 1.006 RESID 44 (M): HA 4.343 4.343 4.044 0.299 RESID 44 (M): C 179.321 179.321 178.436 0.885 RESID 44 (M): CA 57.535 57.535 59.435 -1.900 RESID 44 (M): CB 29.601 29.601 32.648 -3.047 RESID 44 (M): H 8.632 8.632 8.178 0.454 RESID 45 (R): N 123.343 123.343 119.827 3.516 RESID 45 (R): HA 4.085 4.085 4.061 0.024 RESID 45 (R): C 178.077 178.077 178.567 -0.490 RESID 45 (R): CA 59.984 59.984 59.139 0.845 RESID 45 (R): CB 29.426 29.426 29.652 -0.226 RESID 45 (R): H 7.895 7.895 8.550 -0.655 RESID 46 (L): N 126.501 126.501 120.861 5.640 RESID 46 (L): HA 3.878 3.878 4.067 -0.189 RESID 46 (L): C 176.844 176.844 179.052 -2.208 RESID 46 (L): CA 59.415 59.415 57.582 1.833 RESID 46 (L): CB 41.523 41.523 42.111 -0.588 RESID 46 (L): H 8.337 8.337 7.766 0.571 RESID 47 (L): N 121.230 121.230 118.469 2.761 RESID 47 (L): HA 3.872 3.872 3.916 -0.044 RESID 47 (L): C 178.703 178.703 178.791 -0.088 RESID 47 (L): CA 58.419 58.419 57.752 0.667 RESID 47 (L): CB 39.694 39.694 41.505 -1.810 RESID 47 (L): H 9.058 9.058 7.934 1.124 RESID 48 (E): N 121.525 121.525 119.897 1.628 RESID 48 (E): HA 4.068 4.068 4.070 -0.002 RESID 48 (E): C 178.367 178.367 178.364 0.003 RESID 48 (E): CA 59.087 59.087 58.973 0.114 RESID 48 (E): CB 29.436 29.436 29.957 -0.521 RESID 48 (E): H 8.227 8.227 7.886 0.341 RESID 49 (L): N 123.333 123.333 117.336 5.997 RESID 49 (L): HA 4.116 4.116 4.347 -0.231 RESID 49 (L): C 177.466 177.466 178.880 -1.414 RESID 49 (L): CA 57.929 57.929 56.929 1.000 RESID 49 (L): CB 42.643 42.643 42.285 0.358 RESID 49 (L): H 7.939 7.939 7.754 0.185 RESID 50 (K): N 114.639 114.639 118.408 -3.769 RESID 50 (K): HA 4.051 4.051 4.196 -0.145 RESID 50 (K): C 173.967 173.967 176.743 -2.776 RESID 50 (K): CA 55.960 55.960 56.780 -0.820 RESID 50 (K): CB 31.615 31.615 32.443 -0.828 RESID 50 (K): H 7.746 7.746 8.303 -0.557 RESID 51 (Q): N 120.082 120.082 118.931 1.151 RESID 51 (Q): HA 4.579 4.579 3.957 0.622 RESID 51 (Q): C 173.267 173.267 174.778 -1.511 RESID 51 (Q): CA 56.828 56.828 57.054 -0.226 RESID 51 (Q): CB 26.439 26.439 27.976 -1.537 RESID 51 (Q): H 8.057 8.057 8.089 -0.032 RESID 52 (R): N 123.269 123.269 120.623 2.646 RESID 52 (R): HA 4.951 4.951 4.312 0.639 RESID 52 (R): C 172.109 172.109 174.549 -2.440 RESID 52 (R): CA 52.358 52.358 57.008 -4.649 RESID 52 (R): CB 34.449 34.449 29.383 5.066 RESID 52 (R): H 8.146 8.146 8.428 -0.282 RESID 53 (P): HA 3.942 3.942 4.419 -0.477 RESID 53 (P): C 177.456 177.456 178.294 -0.838 RESID 53 (P): CA 62.416 62.416 64.971 -2.555 RESID 53 (P): CB 32.547 32.547 31.596 0.951 RESID 54 (V): N 125.681 125.681 119.562 6.119 RESID 54 (V): HA 4.732 4.732 3.635 1.097 RESID 54 (V): C 174.627 174.627 177.155 -2.528 RESID 54 (V): CA 63.252 63.252 66.102 -2.850 RESID 54 (V): CB 32.246 32.246 31.919 0.327 RESID 54 (V): H 8.871 8.871 7.969 0.902 RESID 55 (D): N 117.827 117.827 117.724 0.103 RESID 55 (D): HA 4.257 4.257 4.612 -0.355 RESID 55 (D): C 176.255 176.255 178.614 -2.359 RESID 55 (D): CA 55.477 55.477 56.444 -0.966 RESID 55 (D): CB 41.176 41.176 40.843 0.333 RESID 55 (D): H 8.063 8.063 7.695 0.368 RESID 56 (K): N 119.330 119.330 118.638 0.692 RESID 56 (K): HA 4.261 4.261 4.074 0.187 RESID 56 (K): C 176.149 176.149 177.132 -0.983 RESID 56 (K): CA 59.494 59.494 57.388 2.106 RESID 56 (K): CB 32.755 32.755 33.002 -0.247 RESID 56 (K): H 7.071 7.071 7.944 -0.873 RESID 57 (G): N 107.729 107.729 109.080 -1.351 RESID 57 (G): C 170.742 170.742 174.676 -3.934 RESID 57 (G): CA 43.946 43.946 44.921 -0.975 RESID 57 (G): H 7.078 7.078 8.099 -1.021 RESID 58 (L): N 121.988 121.988 120.832 1.156 RESID 58 (L): HA 4.798 4.798 4.427 0.371 RESID 58 (L): C 173.446 173.446 176.163 -2.717 RESID 58 (L): CA 53.591 53.591 55.531 -1.940 RESID 58 (L): CB 47.742 47.742 42.488 5.254 RESID 58 (L): H 8.558 8.558 8.001 0.557 RESID 59 (I): N 121.051 121.051 118.156 2.895 RESID 59 (I): HA 4.754 4.754 4.484 0.270 RESID 59 (I): C 175.134 175.134 175.888 -0.754 RESID 59 (I): CA 59.809 59.809 60.198 -0.389 RESID 59 (I): CB 33.350 33.350 39.541 -6.191 RESID 59 (I): H 7.588 7.588 7.776 -0.188 RESID 60 (L): N 123.383 123.383 126.221 -2.838 RESID 60 (L): HA 5.149 5.149 4.689 0.460 RESID 60 (L): C 173.283 173.283 175.166 -1.883 RESID 60 (L): CA 53.068 53.068 53.813 -0.745 RESID 60 (L): CB 44.011 44.011 44.426 -0.415 RESID 60 (L): H 8.085 8.085 8.090 -0.005 RESID 61 (I): N 124.485 124.485 122.335 2.150 RESID 61 (I): HA 5.325 5.325 5.166 0.159 RESID 61 (I): C 171.260 171.260 173.732 -2.472 RESID 61 (I): CA 58.623 58.623 58.465 0.158 RESID 61 (I): CB 43.049 43.049 41.688 1.361 RESID 61 (I): H 9.220 9.220 8.278 0.942 RESID 62 (A): N 125.122 125.122 130.184 -5.062 RESID 62 (A): HA 5.169 5.169 4.939 0.230 RESID 62 (A): C 174.244 174.244 175.600 -1.356 RESID 62 (A): CA 50.801 50.801 50.394 0.407 RESID 62 (A): CB 24.610 24.610 22.409 2.201 RESID 62 (A): H 8.150 8.150 8.901 -0.751 RESID 63 (A): N 118.365 118.365 123.604 -5.239 RESID 63 (A): HA 4.133 4.133 4.820 -0.687 RESID 63 (A): C 175.974 175.974 176.722 -0.748 RESID 63 (A): CA 52.642 52.642 52.031 0.611 RESID 63 (A): CB 21.447 21.447 19.973 1.474 RESID 63 (A): H 7.854 7.854 8.507 -0.653 RESID 64 (N): N 109.697 109.697 115.483 -5.786 RESID 64 (N): HA 4.410 4.410 4.799 -0.389 RESID 64 (N): C 172.472 172.472 175.407 -2.935 RESID 64 (N): CA 52.031 52.031 51.801 0.230 RESID 64 (N): CB 39.882 39.882 40.175 -0.293 RESID 64 (N): H 7.219 7.219 7.837 -0.618 RESID 65 (Y): N 122.161 122.161 121.917 0.244 RESID 65 (Y): HA 3.796 3.796 4.235 -0.439 RESID 65 (Y): C 175.528 175.528 176.960 -1.432 RESID 65 (Y): CA 60.665 60.665 61.330 -0.665 RESID 65 (Y): CB 39.017 39.017 38.031 0.986 RESID 65 (Y): H 9.144 9.144 8.846 0.298 RESID 66 (E): N 119.993 119.993 119.441 0.552 RESID 66 (E): HA 3.550 3.550 4.136 -0.586 RESID 66 (E): C 177.870 177.870 177.774 0.096 RESID 66 (E): CA 60.267 60.267 59.362 0.905 RESID 66 (E): CB 28.180 28.180 28.656 -0.476 RESID 66 (E): H 8.524 8.524 8.909 -0.385 RESID 67 (Q): N 116.225 116.225 114.546 1.679 RESID 67 (Q): HA 3.968 3.968 4.393 -0.425 RESID 67 (Q): C 175.787 175.787 176.958 -1.171 RESID 67 (Q): CA 58.235 58.235 56.740 1.495 RESID 67 (Q): CB 29.709 29.709 29.343 0.366 RESID 67 (Q): H 7.584 7.584 7.694 -0.110 RESID 68 (L): N 116.389 116.389 120.432 -4.043 RESID 68 (L): HA 4.039 4.039 4.449 -0.410 RESID 68 (L): C 175.857 175.857 178.368 -2.511 RESID 68 (L): CA 55.366 55.366 55.701 -0.335 RESID 68 (L): CB 43.215 43.215 41.788 1.427 RESID 68 (L): H 7.078 7.078 8.051 -0.973 RESID 69 (K): N 120.060 120.060 120.452 -0.392 RESID 69 (K): C 172.917 172.917 175.240 -2.323 RESID 69 (K): CA 60.864 60.864 60.007 0.857 RESID 69 (K): CB 30.362 30.362 32.037 -1.675 RESID 69 (K): H 7.033 7.033 7.860 -0.827 RESID 70 (P): HA 4.057 4.057 4.570 -0.513 RESID 70 (P): C 175.731 175.731 176.513 -0.782 RESID 70 (P): CA 64.923 64.923 63.530 1.393 RESID 70 (P): CB 31.155 31.155 31.948 -0.792 RESID 71 (Y): N 113.647 113.647 120.075 -6.428 RESID 71 (Y): HA 3.981 3.981 4.506 -0.525 RESID 71 (Y): C 173.808 173.808 174.068 -0.260 RESID 71 (Y): CA 58.761 58.761 59.273 -0.512 RESID 71 (Y): CB 39.992 39.992 39.754 0.238 RESID 71 (Y): H 7.980 7.980 7.789 0.191 RESID 72 (I): N 111.832 111.832 115.930 -4.098 RESID 72 (I): HA 4.841 4.841 4.198 0.643 RESID 72 (I): C 171.643 171.643 174.320 -2.677 RESID 72 (I): CA 59.436 59.436 59.352 0.084 RESID 72 (I): CB 42.196 42.196 41.766 0.430 RESID 72 (I): H 7.229 7.229 7.217 0.012 RESID 73 (D): N 120.903 120.903 122.548 -1.645 RESID 73 (D): HA 4.941 4.941 4.548 0.393 RESID 73 (D): C 173.021 173.021 176.609 -3.588 RESID 73 (D): CA 52.141 52.141 54.637 -2.496 RESID 73 (D): CB 41.300 41.300 41.653 -0.353 RESID 73 (D): H 8.401 8.401 8.652 -0.251 RESID 74 (D): N 123.004 123.004 120.672 2.332 RESID 74 (D): HA 4.879 4.879 4.516 0.363 RESID 74 (D): C 178.709 178.709 177.009 1.700 RESID 74 (D): CA 52.365 52.365 55.463 -3.098 RESID 74 (D): CB 41.747 41.747 40.514 1.233 RESID 74 (D): H 8.182 8.182 8.749 -0.567 RESID 75 (T): N 113.964 113.964 112.190 1.774 RESID 75 (T): HA 3.906 3.906 4.119 -0.213 RESID 75 (T): C 174.512 174.512 175.953 -1.441 RESID 75 (T): CA 65.218 65.218 64.344 0.874 RESID 75 (T): CB 69.754 69.754 68.902 0.852 RESID 75 (T): H 8.637 8.637 7.834 0.803 RESID 76 (M): N 120.492 120.492 118.388 2.104 RESID 76 (M): HA 4.557 4.557 4.361 0.196 RESID 76 (M): C 174.751 174.751 176.785 -2.034 RESID 76 (M): CA 56.146 56.146 56.438 -0.292 RESID 76 (M): CB 29.031 29.031 32.007 -2.976 RESID 76 (M): H 8.885 8.885 7.787 1.098 RESID 77 (L): N 123.094 123.094 120.680 2.414 RESID 77 (L): HA 4.526 4.526 4.277 0.249 RESID 77 (L): C 176.658 176.658 175.643 1.015 RESID 77 (L): CA 55.023 55.023 55.262 -0.239 RESID 77 (L): CB 42.544 42.544 42.283 0.261 RESID 77 (L): H 7.255 7.255 7.618 -0.363 RESID 78 (T): N 115.997 115.997 114.628 1.369 RESID 78 (T): HA 4.448 4.448 4.426 0.022 RESID 78 (T): C 174.164 174.164 174.419 -0.255 RESID 78 (T): CA 60.000 60.000 59.965 0.035 RESID 78 (T): CB 71.404 71.404 71.171 0.233 RESID 78 (T): H 9.051 9.051 7.632 1.419 RESID 79 (D): N 122.460 122.460 124.923 -2.463 RESID 79 (D): HA 4.196 4.196 4.288 -0.092 RESID 79 (D): C 177.459 177.459 178.039 -0.580 RESID 79 (D): CA 58.036 58.036 57.797 0.239 RESID 79 (D): CB 39.497 39.497 40.598 -1.101 RESID 79 (D): H 8.851 8.851 8.839 0.012 RESID 80 (V): N 120.745 120.745 119.603 1.142 RESID 80 (V): HA 3.729 3.729 3.722 0.007 RESID 80 (V): C 177.490 177.490 177.633 -0.143 RESID 80 (V): CA 65.525 65.525 65.275 0.250 RESID 80 (V): CB 31.835 31.835 31.835 0.000 RESID 80 (V): H 7.901 7.901 7.446 0.455 RESID 81 (Q): N 122.889 122.889 119.669 3.220 RESID 81 (Q): HA 3.883 3.883 4.068 -0.185 RESID 81 (Q): C 178.087 178.087 178.159 -0.072 RESID 81 (Q): CA 58.704 58.704 58.773 -0.069 RESID 81 (Q): CB 28.913 28.913 28.095 0.818 RESID 81 (Q): H 7.496 7.496 8.401 -0.905 RESID 82 (R): N 120.341 120.341 119.002 1.339 RESID 82 (R): HA 3.386 3.386 3.938 -0.552 RESID 82 (R): C 175.551 175.551 178.611 -3.060 RESID 82 (R): CA 60.338 60.338 58.429 1.909 RESID 82 (R): CB 29.903 29.903 28.998 0.905 RESID 82 (R): H 8.353 8.353 8.038 0.315 RESID 83 (E): N 119.915 119.915 119.805 0.110 RESID 83 (E): HA 4.100 4.100 4.076 0.024 RESID 83 (E): C 178.015 178.015 178.970 -0.955 RESID 83 (E): CA 59.418 59.418 59.728 -0.311 RESID 83 (E): CB 29.038 29.038 29.432 -0.394 RESID 83 (E): H 8.048 8.048 8.201 -0.153 RESID 84 (T): N 117.730 117.730 116.593 1.137 RESID 84 (T): HA 3.716 3.716 4.061 -0.345 RESID 84 (T): C 174.492 174.492 176.835 -2.343 RESID 84 (T): CA 66.232 66.232 67.197 -0.965 RESID 84 (T): CB 68.511 68.511 68.650 -0.139 RESID 84 (T): H 7.671 7.671 8.229 -0.558 RESID 85 (I): N 124.588 124.588 122.135 2.453 RESID 85 (I): HA 2.742 2.742 3.844 -1.102 RESID 85 (I): C 175.612 175.612 176.734 -1.122 RESID 85 (I): CA 63.623 63.623 64.407 -0.784 RESID 85 (I): CB 38.017 38.017 38.065 -0.048 RESID 85 (I): H 6.983 6.983 8.306 -1.323 RESID 86 (F): N 116.293 116.293 118.902 -2.609 RESID 86 (F): HA 4.204 4.204 4.374 -0.170 RESID 86 (F): C 177.062 177.062 176.755 0.307 RESID 86 (F): CA 59.315 59.315 60.428 -1.113 RESID 86 (F): CB 36.873 36.873 40.053 -3.180 RESID 86 (F): H 8.145 8.145 8.428 -0.283 RESID 87 (S): N 114.633 114.633 113.152 1.481 RESID 87 (S): HA 4.390 4.390 4.391 -0.001 RESID 87 (S): C 174.046 174.046 174.895 -0.849 RESID 87 (S): CA 60.671 60.671 60.236 0.435 RESID 87 (S): CB 63.237 63.237 64.230 -0.993 RESID 87 (S): H 7.833 7.833 8.444 -0.611 RESID 88 (R): N 121.555 121.555 121.873 -0.318 RESID 88 (R): HA 4.465 4.465 4.498 -0.033 RESID 88 (R): C 173.240 173.240 174.867 -1.627 RESID 88 (R): CA 55.084 55.084 54.812 0.272 RESID 88 (R): CB 30.441 30.441 29.902 0.539 RESID 88 (R): H 7.616 7.616 7.658 -0.042 RESID 89 (W): N 120.876 120.876 122.534 -1.658 RESID 89 (W): HA 5.433 5.433 4.390 1.043 RESID 89 (W): C 173.605 173.605 174.811 -1.206 RESID 89 (W): CA 51.065 51.065 57.582 -6.517 RESID 89 (W): CB 33.355 33.355 27.785 5.570 RESID 89 (W): H 7.608 7.608 7.850 -0.242 RESID 90 (P): HA 4.485 4.485 4.387 0.098 RESID 90 (P): C 175.311 175.311 176.516 -1.205 RESID 90 (P): CA 61.694 61.694 64.128 -2.434 RESID 90 (P): CB 34.413 34.413 33.127 1.286 RESID 91 (G): N 114.281 114.281 106.316 7.965 RESID 91 (G): C 171.114 171.114 172.412 -1.298 RESID 91 (G): CA 46.487 46.487 44.826 1.661 RESID 91 (G): H 9.473 9.473 7.816 1.657 RESID 92 (P): HA 4.527 4.527 4.732 -0.205 RESID 92 (P): C 173.803 173.803 175.648 -1.845 RESID 92 (P): CA 63.037 63.037 63.325 -0.288 RESID 92 (P): CB 29.092 29.092 32.783 -3.691 RESID 93 (V): N 125.784 125.784 118.100 7.684 RESID 93 (V): HA 4.258 4.258 4.263 -0.005 RESID 93 (V): C 171.889 171.889 173.886 -1.997 RESID 93 (V): CA 62.170 62.170 59.261 2.909 RESID 93 (V): CB 34.234 34.234 34.749 -0.515 RESID 93 (V): H 8.807 8.807 7.246 1.561 RESID 94 (T): N 129.210 129.210 122.172 7.038 RESID 94 (T): HA 4.978 4.978 4.434 0.544 RESID 94 (T): C 171.973 171.973 173.396 -1.423 RESID 94 (T): CA 60.880 60.880 63.088 -2.208 RESID 94 (T): CB 69.782 69.782 69.580 0.202 RESID 94 (T): H 8.902 8.902 8.243 0.659 RESID 95 (F): N 125.763 125.763 124.158 1.605 RESID 95 (F): HA 5.570 5.570 5.129 0.441 RESID 95 (F): C 174.118 174.118 174.563 -0.445 RESID 95 (F): CA 56.558 56.558 56.551 0.007 RESID 95 (F): CB 44.415 44.415 42.650 1.766 RESID 95 (F): H 9.750 9.750 8.346 1.404 RESID 96 (V): N 122.662 122.662 120.873 1.789 RESID 96 (V): HA 4.527 4.527 4.610 -0.083 RESID 96 (V): C 174.794 174.794 175.248 -0.454 RESID 96 (V): CA 62.134 62.134 60.693 1.441 RESID 96 (V): CB 32.127 32.127 31.105 1.022 RESID 96 (V): H 8.896 8.896 8.444 0.452 RESID 97 (F): N 132.248 132.248 127.768 4.480 RESID 97 (F): HA 4.857 4.857 4.916 -0.059 RESID 97 (F): C 171.456 171.456 174.166 -2.710 RESID 97 (F): CA 55.502 55.502 55.548 -0.046 RESID 97 (F): CB 42.120 42.120 40.500 1.620 RESID 97 (F): H 9.319 9.319 8.765 0.554 RESID 98 (P): HA 3.884 3.884 4.758 -0.874 RESID 98 (P): C 172.793 172.793 176.003 -3.210 RESID 98 (P): CA 63.497 63.497 62.292 1.205 RESID 98 (P): CB 32.208 32.208 30.328 1.880 RESID 99 (A): N 126.126 126.126 127.862 -1.736 RESID 99 (A): HA 5.181 5.181 4.040 1.141 RESID 99 (A): C 173.850 173.850 176.264 -2.414 RESID 99 (A): CA 48.477 48.477 51.002 -2.525 RESID 99 (A): CB 20.123 20.123 18.441 1.682 RESID 99 (A): H 8.243 8.243 7.703 0.540 RESID 100 (P): C 175.808 175.808 177.189 -1.381 RESID 100 (P): CA 61.719 61.719 62.563 -0.844 RESID 100 (P): CB 33.022 33.022 32.512 0.510 RESID 101 (A): N 123.863 123.863 125.307 -1.444 RESID 101 (A): HA 4.009 4.009 3.922 0.087 RESID 101 (A): C 176.502 176.502 179.633 -3.131 RESID 101 (A): CA 54.332 54.332 54.874 -0.542 RESID 101 (A): CB 18.247 18.247 18.390 -0.143 RESID 101 (A): H 8.817 8.817 8.460 0.357 RESID 102 (T): N 135.451 135.451 109.190 26.261 RESID 102 (T): HA 3.883 3.883 4.029 -0.146 RESID 102 (T): C 174.834 174.834 175.287 -0.453 RESID 102 (T): CA 61.910 61.910 63.678 -1.768 RESID 102 (T): CB 68.732 68.732 68.297 0.435 RESID 102 (T): H 6.937 6.937 7.903 -0.966 RESID 103 (T): N 125.315 125.315 117.191 8.124 RESID 103 (T): HA 4.283 4.283 4.368 -0.085 RESID 103 (T): C 170.368 170.368 173.805 -3.437 RESID 103 (T): CA 62.058 62.058 60.705 1.353 RESID 103 (T): CB 68.276 68.276 68.521 -0.245 RESID 103 (T): H 7.700 7.700 7.492 0.208 RESID 104 (P): C 176.665 176.665 176.237 0.428 RESID 104 (P): CA 62.856 62.856 63.733 -0.877 RESID 104 (P): CB 30.340 30.340 32.263 -1.923 RESID 105 (R): N 123.437 123.437 114.914 8.523 RESID 105 (R): HA 4.698 4.698 4.310 0.388 RESID 105 (R): C 177.178 177.178 176.313 0.865 RESID 105 (R): CA 55.813 55.813 56.659 -0.846 RESID 105 (R): CB 30.248 30.248 31.277 -1.029 RESID 105 (R): H 8.871 8.871 8.232 0.639 RESID 106 (W): N 115.137 115.137 118.196 -3.059 RESID 106 (W): HA 4.473 4.473 4.631 -0.158 RESID 106 (W): C 173.869 173.869 176.035 -2.166 RESID 106 (W): CA 58.917 58.917 58.468 0.450 RESID 106 (W): CB 25.124 25.124 28.792 -3.668 RESID 106 (W): H 6.556 6.556 7.465 -0.909 RESID 107 (L): N 119.252 119.252 114.894 4.358 RESID 107 (L): HA 4.663 4.663 4.502 0.161 RESID 107 (L): C 175.213 175.213 176.964 -1.751 RESID 107 (L): CA 53.023 53.023 56.491 -3.468 RESID 107 (L): CB 45.941 45.941 40.407 5.534 RESID 107 (L): H 7.048 7.048 6.995 0.053 RESID 108 (T): N 106.849 106.849 110.657 -3.808 RESID 108 (T): HA 4.240 4.240 4.689 -0.449 RESID 108 (T): C 178.353 178.353 175.429 2.924 RESID 108 (T): CA 63.325 63.325 62.684 0.642 RESID 108 (T): CB 69.149 69.149 71.564 -2.415 RESID 108 (T): H 7.240 7.240 7.361 -0.121 RESID 109 (G): N 113.488 113.488 110.570 2.918 RESID 109 (G): C 174.689 174.689 174.625 0.064 RESID 109 (G): CA 46.182 46.182 47.114 -0.932 RESID 109 (G): H 8.415 8.415 8.284 0.131 RESID 110 (R): N 124.617 124.617 119.064 5.553 RESID 110 (R): HA 4.258 4.258 4.534 -0.276 RESID 110 (R): C 173.194 173.194 176.078 -2.884 RESID 110 (R): CA 56.244 56.244 56.602 -0.358 RESID 110 (R): CB 29.134 29.134 31.586 -2.452 RESID 110 (R): H 8.609 8.609 7.883 0.726 RESID 111 (F): N 122.359 122.359 116.614 5.745 RESID 111 (F): HA 4.569 4.569 4.730 -0.161 RESID 111 (F): C 173.290 173.290 173.864 -0.574 RESID 111 (F): CA 57.377 57.377 55.710 1.667 RESID 111 (F): CB 40.943 40.943 41.967 -1.024 RESID 111 (F): H 7.214 7.214 7.774 -0.560 RESID 112 (D): N 123.218 123.218 121.394 1.824 RESID 112 (D): HA 5.128 5.128 4.419 0.709 RESID 112 (D): C 173.995 173.995 174.375 -0.380 RESID 112 (D): CA 52.968 52.968 53.580 -0.612 RESID 112 (D): CB 39.898 39.898 38.074 1.824 RESID 112 (D): H 8.633 8.633 6.455 2.178 RESID 113 (S): N 113.789 113.789 114.569 -0.780 RESID 113 (S): HA 5.201 5.201 5.123 0.078 RESID 113 (S): C 170.482 170.482 172.867 -2.385 RESID 113 (S): CA 56.655 56.655 57.868 -1.214 RESID 113 (S): CB 66.545 66.545 66.159 0.386 RESID 113 (S): H 7.334 7.334 8.024 -0.690 RESID 114 (L): N 123.585 123.585 124.886 -1.301 RESID 114 (L): HA 4.607 4.607 4.788 -0.181 RESID 114 (L): C 172.006 172.006 175.750 -3.744 RESID 114 (L): CA 54.393 54.393 53.773 0.620 RESID 114 (L): CB 47.897 47.897 44.911 2.986 RESID 114 (L): H 9.596 9.596 9.134 0.462 RESID 115 (A): N 134.098 134.098 129.249 4.849 RESID 115 (A): HA 5.040 5.040 4.753 0.287 RESID 115 (A): C 174.244 174.244 176.207 -1.963 RESID 115 (A): CA 50.771 50.771 51.747 -0.976 RESID 115 (A): CB 20.440 20.440 19.300 1.140 RESID 115 (A): H 8.710 8.710 8.763 -0.053 RESID 116 (V): N 114.917 114.917 124.444 -9.527 RESID 116 (V): HA 5.804 5.804 4.793 1.011 RESID 116 (V): C 173.384 173.384 173.533 -0.149 RESID 116 (V): CA 58.466 58.466 60.393 -1.927 RESID 116 (V): CB 35.919 35.919 36.794 -0.875 RESID 116 (V): H 9.200 9.200 8.413 0.787 RESID 117 (R): N 123.415 123.415 123.475 -0.060 RESID 117 (R): HA 4.957 4.957 4.890 0.067 RESID 117 (R): C 171.643 171.643 173.642 -1.999 RESID 117 (R): CA 57.332 57.332 54.819 2.513 RESID 117 (R): CB 37.434 37.434 34.686 2.748 RESID 117 (R): H 8.914 8.914 8.825 0.089 RESID 118 (V): HA 3.768 3.768 5.173 -1.405 RESID 118 (V): C 172.451 172.451 174.712 -2.261 RESID 118 (V): CA 60.850 60.850 61.147 -0.297 RESID 118 (V): CB 30.634 30.634 34.664 -4.030 RESID 119 (T): N 119.817 119.817 121.110 -1.293 RESID 119 (T): HA 4.445 4.445 4.705 -0.260 RESID 119 (T): C 169.695 169.695 172.207 -2.512 RESID 119 (T): CA 60.303 60.303 60.773 -0.470 RESID 119 (T): CB 69.547 69.547 70.625 -1.078 RESID 119 (T): H 7.220 7.220 8.491 -1.271 RESID 120 (D): N 123.103 123.103 128.571 -5.468 RESID 120 (D): HA 4.430 4.430 4.921 -0.491 RESID 120 (D): C 176.222 176.222 174.535 1.687 RESID 120 (D): CA 51.852 51.852 54.026 -2.175 RESID 120 (D): CB 41.222 41.222 41.180 0.042 RESID 120 (D): H 8.543 8.543 8.756 -0.213 RESID 121 (H): N 130.229 130.229 122.236 7.993 RESID 121 (H): C 173.663 173.663 173.377 0.286 RESID 121 (H): CA 56.695 56.695 56.410 0.285 RESID 121 (H): CB 31.574 31.574 30.375 1.199 RESID 121 (H): H 8.748 8.748 8.821 -0.073 RESID 122 (P): HA 3.819 3.819 4.703 -0.884 RESID 122 (P): C 173.058 173.058 177.529 -4.471 RESID 122 (P): CA 65.226 65.226 61.897 3.329 RESID 122 (P): CB 32.133 32.133 32.884 -0.751 RESID 123 (L): N 123.630 123.630 120.272 3.358 RESID 123 (L): HA 4.275 4.275 4.231 0.044 RESID 123 (L): C 176.924 176.924 178.233 -1.309 RESID 123 (L): CA 57.006 57.006 55.685 1.321 RESID 123 (L): CB 42.237 42.237 41.909 0.328 RESID 123 (L): H 8.740 8.740 8.480 0.260 RESID 124 (V): N 121.948 121.948 118.387 3.561 RESID 124 (V): HA 3.185 3.185 3.768 -0.583 RESID 124 (V): C 176.687 176.687 177.682 -0.995 RESID 124 (V): CA 66.715 66.715 65.925 0.790 RESID 124 (V): CB 31.223 31.223 31.120 0.103 RESID 124 (V): H 7.485 7.485 7.864 -0.379 RESID 125 (V): N 120.958 120.958 117.573 3.385 RESID 125 (V): HA 3.130 3.130 3.605 -0.475 RESID 125 (V): C 175.870 175.870 177.642 -1.772 RESID 125 (V): CA 67.653 67.653 66.492 1.161 RESID 125 (V): CB 31.800 31.800 30.757 1.043 RESID 125 (V): H 8.539 8.539 7.385 1.154 RESID 126 (A): N 121.912 121.912 122.716 -0.804 RESID 126 (A): HA 3.986 3.986 3.936 0.050 RESID 126 (A): C 179.476 179.476 179.822 -0.346 RESID 126 (A): CA 55.299 55.299 55.047 0.251 RESID 126 (A): CB 18.011 18.011 18.159 -0.148 RESID 126 (A): H 7.445 7.445 8.217 -0.772 RESID 127 (L): N 123.493 123.493 119.016 4.477 RESID 127 (L): HA 3.956 3.956 4.210 -0.254 RESID 127 (L): C 176.544 176.544 178.593 -2.049 RESID 127 (L): CA 58.538 58.538 57.777 0.761 RESID 127 (L): CB 42.361 42.361 41.948 0.413 RESID 127 (L): H 8.669 8.669 7.810 0.859 RESID 128 (C): N 118.765 118.765 118.648 0.117 RESID 128 (C): HA 4.196 4.196 4.453 -0.257 RESID 128 (C): C 177.798 177.798 177.518 0.280 RESID 128 (C): CA 65.208 65.208 61.505 3.703 RESID 128 (C): CB 26.945 26.945 26.395 0.550 RESID 128 (C): H 9.001 9.001 8.850 0.151 RESID 129 (Q): N 122.609 122.609 121.461 1.148 RESID 129 (Q): HA 3.804 3.804 4.094 -0.290 RESID 129 (Q): C 176.678 176.678 178.148 -1.470 RESID 129 (Q): CA 59.381 59.381 58.501 0.880 RESID 129 (Q): CB 28.109 28.109 27.324 0.785 RESID 129 (Q): H 8.853 8.853 8.934 -0.081 RESID 130 (A): N 122.827 122.827 122.578 0.249 RESID 130 (A): HA 4.057 4.057 4.079 -0.022 RESID 130 (A): C 177.984 177.984 179.667 -1.683 RESID 130 (A): CA 54.528 54.528 54.520 0.008 RESID 130 (A): CB 18.767 18.767 18.099 0.668 RESID 130 (A): H 7.779 7.779 7.750 0.029 RESID 131 (Y): N 120.835 120.835 118.391 2.444 RESID 131 (Y): HA 4.449 4.449 4.161 0.288 RESID 131 (Y): C 175.445 175.445 176.926 -1.481 RESID 131 (Y): CA 57.732 57.732 59.977 -2.245 RESID 131 (Y): CB 39.526 39.526 38.885 0.641 RESID 131 (Y): H 8.961 8.961 7.915 1.046 RESID 132 (G): N 105.241 105.241 104.606 0.635 RESID 132 (G): C 171.502 171.502 174.098 -2.596 RESID 132 (G): CA 44.783 44.783 45.269 -0.486 RESID 132 (G): H 8.031 8.031 8.138 -0.107 RESID 133 (K): N 120.840 120.840 118.697 2.143 RESID 133 (K): HA 4.594 4.594 4.777 -0.183 RESID 133 (K): C 169.249 169.249 173.932 -4.683 RESID 133 (K): CA 54.472 54.472 53.112 1.360 RESID 133 (K): CB 33.454 33.454 35.079 -1.625 RESID 133 (K): H 7.577 7.577 7.654 -0.077 RESID 134 (P): HA 4.733 4.733 4.269 0.464 RESID 134 (P): C 171.449 171.449 175.503 -4.054 RESID 134 (P): CA 62.111 62.111 63.441 -1.331 RESID 134 (P): CB 33.825 33.825 32.264 1.560 RESID 135 (L): N 113.273 113.273 119.890 -6.617 RESID 135 (L): HA 4.799 4.799 4.995 -0.196 RESID 135 (L): C 177.456 177.456 175.485 1.971 RESID 135 (L): CA 52.729 52.729 53.500 -0.771 RESID 135 (L): CB 45.694 45.694 46.273 -0.579 RESID 135 (L): H 8.047 8.047 8.304 -0.257 RESID 136 (V): N 121.108 121.108 123.074 -1.966 RESID 136 (V): HA 4.373 4.373 4.257 0.116 RESID 136 (V): C 174.541 174.541 174.416 0.125 RESID 136 (V): CA 63.623 63.623 62.005 1.618 RESID 136 (V): CB 32.755 32.755 32.653 0.102 RESID 136 (V): H 7.445 7.445 8.341 -0.896 RESID 137 (S): N 122.661 122.661 120.856 1.805 RESID 137 (S): HA 4.884 4.884 4.845 0.039 RESID 137 (S): C 172.078 172.078 173.871 -1.793 RESID 137 (S): CA 58.578 58.578 56.690 1.888 RESID 137 (S): CB 66.225 66.225 64.560 1.665 RESID 137 (S): H 8.949 8.949 8.526 0.423 RESID 138 (T): N 123.977 123.977 120.959 3.018 RESID 138 (T): HA 4.732 4.732 4.696 0.036 RESID 138 (T): C 171.239 171.239 173.873 -2.634 RESID 138 (T): CA 59.571 59.571 60.721 -1.150 RESID 138 (T): CB 69.570 69.570 71.728 -2.159 RESID 138 (T): H 8.361 8.361 9.157 -0.796 RESID 139 (S): HA 4.097 4.097 4.404 -0.307 RESID 139 (S): C 174.145 174.145 174.774 -0.629 RESID 139 (S): CA 60.310 60.310 58.947 1.363 RESID 139 (S): CB 63.580 63.580 63.727 -0.147 RESID 140 (A): N 127.002 127.002 127.101 -0.099 RESID 140 (A): HA 4.292 4.292 4.413 -0.121 RESID 140 (A): C 171.873 171.873 175.763 -3.890 RESID 140 (A): CA 51.170 51.170 51.814 -0.644 RESID 140 (A): CB 17.031 17.031 17.879 -0.848 RESID 140 (A): H 8.890 8.890 8.788 0.102 RESID 141 (N): N 122.123 122.123 120.256 1.867 RESID 141 (N): HA 4.977 4.977 4.906 0.071 RESID 141 (N): C 173.216 173.216 173.573 -0.357 RESID 141 (N): CA 53.779 53.779 52.478 1.301 RESID 141 (N): CB 40.556 40.556 40.175 0.381 RESID 141 (N): H 7.493 7.493 7.925 -0.432 RESID 142 (L): N 123.208 123.208 119.673 3.535 RESID 142 (L): HA 4.275 4.275 4.800 -0.525 RESID 142 (L): C 176.482 176.482 177.267 -0.785 RESID 142 (L): CA 53.429 53.429 53.460 -0.031 RESID 142 (L): CB 41.651 41.651 45.469 -3.818 RESID 142 (L): H 8.213 8.213 8.312 -0.099 RESID 143 (S): N 117.319 117.319 114.011 3.308 RESID 143 (S): HA 3.992 3.992 4.343 -0.351 RESID 143 (S): C 175.186 175.186 175.316 -0.130 RESID 143 (S): CA 60.151 60.151 60.212 -0.061 RESID 143 (S): CB 62.682 62.682 63.333 -0.651 RESID 143 (S): H 8.935 8.935 8.416 0.519 RESID 144 (G): N 116.524 116.524 107.320 9.204 RESID 144 (G): C 172.244 172.244 173.175 -0.931 RESID 144 (G): CA 45.389 45.389 44.957 0.432 RESID 144 (G): H 8.898 8.898 8.171 0.727 RESID 145 (L): N 124.304 124.304 123.270 1.034 RESID 145 (L): HA 4.782 4.782 4.777 0.005 RESID 145 (L): C 172.917 172.917 175.009 -2.092 RESID 145 (L): CA 52.557 52.557 52.407 0.150 RESID 145 (L): CB 40.319 40.319 42.751 -2.432 RESID 145 (L): H 7.930 7.930 7.700 0.230 RESID 147 (P): C 175.700 175.700 176.466 -0.766 RESID 147 (P): CA 62.617 62.617 62.601 0.016 RESID 147 (P): CB 32.576 32.576 32.776 -0.200 RESID 148 (C): N 122.919 122.919 117.298 5.621 RESID 148 (C): HA 4.473 4.473 4.927 -0.454 RESID 148 (C): C 174.213 174.213 175.436 -1.223 RESID 148 (C): CA 60.338 60.338 56.374 3.964 RESID 148 (C): CB 31.176 31.176 29.091 2.085 RESID 148 (C): H 8.380 8.380 8.221 0.159 RESID 149 (R): N 123.553 123.553 122.291 1.262 RESID 149 (R): HA 4.468 4.468 3.984 0.484 RESID 149 (R): C 173.394 173.394 174.787 -1.393 RESID 149 (R): CA 57.222 57.222 58.280 -1.058 RESID 149 (R): CB 32.420 32.420 30.270 2.150 RESID 149 (R): H 9.767 9.767 8.536 1.231 RESID 150 (T): N 108.055 108.055 105.919 2.136 RESID 150 (T): HA 4.905 4.905 3.707 1.198 RESID 150 (T): C 172.896 172.896 174.850 -1.954 RESID 150 (T): CA 58.419 58.419 59.404 -0.985 RESID 150 (T): CB 73.440 73.440 72.318 1.122 RESID 150 (T): H 7.056 7.056 7.011 0.045 RESID 151 (V): N 122.603 122.603 117.858 4.745 RESID 151 (V): C 175.607 175.607 176.627 -1.020 RESID 151 (V): CA 66.251 66.251 65.380 0.871 RESID 151 (V): CB 31.676 31.676 30.829 0.847 RESID 151 (V): H 8.697 8.697 8.637 0.060 RESID 152 (D): N 120.304 120.304 119.376 0.928 RESID 152 (D): HA 4.208 4.208 4.327 -0.119 RESID 152 (D): C 178.056 178.056 178.164 -0.108 RESID 152 (D): CA 57.609 57.609 57.394 0.215 RESID 152 (D): CB 40.096 40.096 40.160 -0.064 RESID 152 (D): H 8.060 8.060 8.101 -0.041 RESID 153 (E): N 122.287 122.287 120.548 1.739 RESID 153 (E): HA 3.974 3.974 4.138 -0.164 RESID 153 (E): C 177.497 177.497 178.727 -1.230 RESID 153 (E): CA 59.610 59.610 58.884 0.726 RESID 153 (E): CB 29.286 29.286 29.523 -0.237 RESID 153 (E): H 7.752 7.752 8.061 -0.309 RESID 154 (V): N 121.854 121.854 120.847 1.007 RESID 154 (V): HA 3.917 3.917 3.839 0.078 RESID 154 (V): C 176.989 176.989 177.655 -0.666 RESID 154 (V): CA 66.407 66.407 66.001 0.405 RESID 154 (V): CB 30.880 30.880 31.885 -1.005 RESID 154 (V): H 7.534 7.534 7.858 -0.324 RESID 155 (R): N 120.258 120.258 119.815 0.443 RESID 155 (R): HA 3.806 3.806 4.328 -0.522 RESID 155 (R): C 177.648 177.648 178.310 -0.662 RESID 155 (R): CA 58.904 58.904 59.167 -0.263 RESID 155 (R): CB 29.825 29.825 29.881 -0.056 RESID 155 (R): H 8.180 8.180 7.894 0.286 RESID 156 (A): N 123.373 123.373 121.451 1.922 RESID 156 (A): HA 3.998 3.998 4.157 -0.159 RESID 156 (A): C 177.874 177.874 179.542 -1.668 RESID 156 (A): CA 54.785 54.785 54.051 0.734 RESID 156 (A): CB 18.125 18.125 18.306 -0.181 RESID 156 (A): H 7.762 7.762 8.135 -0.373 RESID 157 (Q): N 117.053 117.053 116.710 0.343 RESID 157 (Q): HA 3.898 3.898 4.040 -0.142 RESID 157 (Q): C 175.684 175.684 176.627 -0.943 RESID 157 (Q): CA 59.242 59.242 57.932 1.310 RESID 157 (Q): CB 30.256 30.256 29.864 0.392 RESID 157 (Q): H 7.542 7.542 8.249 -0.707 RESID 158 (F): N 115.624 115.624 114.632 0.992 RESID 158 (F): HA 4.007 4.007 4.760 -0.753 RESID 158 (F): C 174.990 174.990 175.649 -0.659 RESID 158 (F): CA 58.835 58.835 58.678 0.157 RESID 158 (F): CB 38.720 38.720 41.143 -2.423 RESID 158 (F): H 8.819 8.819 8.436 0.383 RESID 159 (G): N 111.409 111.409 107.386 4.023 RESID 159 (G): C 173.290 173.290 174.788 -1.498 RESID 159 (G): CA 44.494 44.494 44.998 -0.504 RESID 159 (G): H 7.449 7.449 8.169 -0.720 RESID 160 (A): N 124.308 124.308 124.723 -0.415 RESID 160 (A): HA 3.801 3.801 4.124 -0.323 RESID 160 (A): C 177.072 177.072 178.323 -1.251 RESID 160 (A): CA 55.117 55.117 54.068 1.050 RESID 160 (A): CB 18.583 18.583 19.263 -0.680 RESID 160 (A): H 8.404 8.404 7.719 0.685 RESID 161 (A): N 119.400 119.400 116.788 2.612 RESID 161 (A): HA 4.386 4.386 3.905 0.481 RESID 161 (A): C 176.067 176.067 176.065 0.002 RESID 161 (A): CA 51.133 51.133 52.650 -1.517 RESID 161 (A): CB 18.726 18.726 17.888 0.838 RESID 161 (A): H 8.386 8.386 8.455 -0.069 RESID 162 (F): N 127.462 127.462 113.631 13.831 RESID 162 (F): HA 4.360 4.360 4.607 -0.247 RESID 162 (F): C 172.700 172.700 174.161 -1.461 RESID 162 (F): CA 57.939 57.939 59.309 -1.370 RESID 162 (F): CB 40.230 40.230 38.852 1.378 RESID 162 (F): H 7.581 7.581 7.882 -0.301 RESID 163 (P): HA 4.335 4.335 4.583 -0.248 RESID 163 (P): C 173.089 173.089 175.042 -1.953 RESID 163 (P): CA 63.211 63.211 63.515 -0.304 RESID 163 (P): CB 31.047 31.047 29.735 1.312 RESID 164 (V): N 124.556 124.556 110.990 13.566 RESID 164 (V): HA 4.954 4.954 4.480 0.474 RESID 164 (V): C 173.228 173.228 174.169 -0.941 RESID 164 (V): CA 58.672 58.672 59.229 -0.557 RESID 164 (V): CB 35.060 35.060 35.573 -0.513 RESID 164 (V): H 8.047 8.047 7.434 0.613 RESID 165 (V): N 132.621 132.621 118.509 14.112 RESID 165 (V): HA 4.383 4.383 4.487 -0.104 RESID 165 (V): C 171.674 171.674 173.866 -2.192 RESID 165 (V): CA 59.631 59.631 59.772 -0.141 RESID 165 (V): CB 32.569 32.569 31.343 1.226 RESID 165 (V): H 8.854 8.854 8.413 0.441 RESID 166 (P): HA 4.116 4.116 4.225 -0.109 RESID 166 (P): C 174.005 174.005 176.426 -2.421 RESID 166 (P): CA 62.670 62.670 64.097 -1.427 RESID 166 (P): CB 32.127 32.127 32.156 -0.029 RESID 167 (G): N 106.326 106.326 110.194 -3.868 RESID 167 (G): C 170.058 170.058 172.600 -2.542 RESID 167 (G): CA 44.270 44.270 45.075 -0.805 RESID 167 (G): H 7.099 7.099 8.221 -1.122 RESID 168 (E): N 119.375 119.375 117.829 1.546 RESID 168 (E): HA 4.939 4.939 4.852 0.087 RESID 168 (E): C 176.492 176.492 174.481 2.011 RESID 168 (E): CA 54.669 54.669 55.712 -1.043 RESID 168 (E): CB 32.544 32.544 31.588 0.956 RESID 168 (E): H 8.534 8.534 8.448 0.086 RESID 169 (T): N 113.112 113.112 113.481 -0.369 RESID 169 (T): HA 4.436 4.436 4.575 -0.139 RESID 169 (T): C 173.498 173.498 175.478 -1.980 RESID 169 (T): CA 61.481 61.481 60.908 0.573 RESID 169 (T): CB 70.152 70.152 70.266 -0.114 RESID 169 (T): H 8.724 8.724 8.264 0.460 RESID 170 (G): N 108.019 108.019 111.016 -2.997 RESID 170 (G): C 173.724 173.724 174.274 -0.550 RESID 170 (G): CA 46.089 46.089 45.332 0.757 RESID 170 (G): H 8.407 8.407 8.495 -0.088 RESID 171 (G): N 108.426 108.426 107.516 0.910 RESID 171 (G): C 173.321 173.321 173.099 0.222 RESID 171 (G): CA 45.900 45.900 44.595 1.305 RESID 171 (G): H 7.918 7.918 8.143 -0.225 RESID 172 (R): N 121.603 121.603 124.547 -2.944 RESID 172 (R): HA 4.282 4.282 4.616 -0.334 RESID 172 (R): C 175.010 175.010 176.400 -1.390 RESID 172 (R): CA 56.194 56.194 54.935 1.259 RESID 172 (R): CB 30.604 30.604 32.486 -1.881 RESID 172 (R): H 8.005 8.005 8.326 -0.321 RESID 173 (L): N 123.359 123.359 122.809 0.550 RESID 173 (L): HA 4.197 4.197 4.110 0.087 RESID 173 (L): C 175.601 175.601 177.580 -1.979 RESID 173 (L): CA 56.128 56.128 56.781 -0.653 RESID 173 (L): CB 42.844 42.844 42.167 0.677 RESID 173 (L): H 8.458 8.458 8.367 0.091 RESID 174 (N): N 118.703 118.703 115.192 3.511 RESID 174 (N): HA 5.082 5.082 4.714 0.368 RESID 174 (N): C 170.928 170.928 173.540 -2.612 RESID 174 (N): CA 51.065 51.065 52.998 -1.933 RESID 174 (N): CB 39.723 39.723 38.139 1.584 RESID 174 (N): H 7.920 7.920 7.906 0.014 RESID 175 (P): HA 5.107 5.107 4.310 0.797 RESID 175 (P): C 174.798 174.798 176.325 -1.527 RESID 175 (P): CA 62.540 62.540 63.877 -1.337 RESID 175 (P): CB 32.325 32.325 32.289 0.036 RESID 176 (S): N 119.226 119.226 114.279 4.947 RESID 176 (S): HA 4.107 4.107 4.340 -0.233 RESID 176 (S): C 173.269 173.269 173.720 -0.451 RESID 176 (S): CA 59.755 59.755 57.602 2.153 RESID 176 (S): CB 64.075 64.075 63.692 0.383 RESID 176 (S): H 8.429 8.429 7.813 0.616 RESID 177 (E): N 127.233 127.233 125.970 1.263 RESID 177 (E): HA 4.527 4.527 4.519 0.008 RESID 177 (E): C 172.752 172.752 174.479 -1.727 RESID 177 (E): CA 56.133 56.133 54.482 1.651 RESID 177 (E): CB 31.251 31.251 33.666 -2.415 RESID 177 (E): H 8.075 8.075 8.291 -0.216 RESID 178 (I): N 124.536 124.536 116.029 8.507 RESID 178 (I): HA 4.773 4.773 4.833 -0.060 RESID 178 (I): C 174.097 174.097 175.435 -1.338 RESID 178 (I): CA 60.257 60.257 59.900 0.357 RESID 178 (I): CB 39.202 39.202 38.318 0.884 RESID 178 (I): H 8.388 8.388 8.209 0.179 RESID 179 (R): N 127.001 127.001 126.600 0.401 RESID 179 (R): HA 4.888 4.888 4.539 0.349 RESID 179 (R): C 173.066 173.066 175.522 -2.456 RESID 179 (R): CA 53.857 53.857 54.429 -0.572 RESID 179 (R): CB 35.040 35.040 32.353 2.687 RESID 179 (R): H 8.859 8.859 8.238 0.621 RESID 180 (D): N 123.986 123.986 122.044 1.942 RESID 180 (D): HA 4.450 4.450 4.639 -0.189 RESID 180 (D): C 176.171 176.171 176.701 -0.530 RESID 180 (D): CA 54.502 54.502 54.371 0.131 RESID 180 (D): CB 43.459 43.459 40.473 2.986 RESID 180 (D): H 8.727 8.727 8.682 0.045 RESID 181 (A): N 130.994 130.994 127.927 3.067 RESID 181 (A): HA 3.517 3.517 4.077 -0.560 RESID 181 (A): C 175.373 175.373 178.099 -2.726 RESID 181 (A): CA 55.196 55.196 54.034 1.162 RESID 181 (A): CB 18.266 18.266 17.857 0.409 RESID 181 (A): H 8.741 8.741 8.429 0.312 RESID 182 (L): N 114.377 114.377 117.272 -2.895 RESID 182 (L): HA 4.019 4.019 4.123 -0.104 RESID 182 (L): C 178.118 178.118 178.521 -0.403 RESID 182 (L): CA 56.586 56.586 57.200 -0.614 RESID 182 (L): CB 41.092 41.092 41.587 -0.495 RESID 182 (L): H 8.324 8.324 8.038 0.286 RESID 183 (T): N 107.179 107.179 110.568 -3.389 RESID 183 (T): HA 4.397 4.397 4.393 0.004 RESID 183 (T): C 175.103 175.103 176.271 -1.168 RESID 183 (T): CA 61.290 61.290 62.466 -1.176 RESID 183 (T): CB 71.039 71.039 71.445 -0.406 RESID 183 (T): H 7.582 7.582 7.693 -0.111 RESID 184 (G): N 112.846 112.846 112.588 0.258 RESID 184 (G): C 172.192 172.192 174.372 -2.180 RESID 184 (G): CA 45.794 45.794 45.682 0.112 RESID 184 (G): H 8.382 8.382 8.282 0.100 RESID 185 (E): N 122.081 122.081 119.092 2.989 RESID 185 (E): HA 4.180 4.180 4.346 -0.166 RESID 185 (E): C 174.503 174.503 177.136 -2.633 RESID 185 (E): CA 55.488 55.488 56.385 -0.897 RESID 185 (E): CB 31.102 31.102 30.244 0.858 RESID 185 (E): H 7.937 7.937 7.612 0.325 RESID 186 (L): N 122.997 122.997 121.076 1.921 RESID 186 (L): HA 4.271 4.271 4.441 -0.170 RESID 186 (L): C 175.746 175.746 176.691 -0.945 RESID 186 (L): CA 56.077 56.077 55.014 1.062 RESID 186 (L): CB 41.827 41.827 42.521 -0.694 RESID 186 (L): H 8.615 8.615 8.221 0.394 RESID 187 (F): N 127.401 127.401 118.945 8.456 RESID 187 (F): HA 4.390 4.390 4.587 -0.197 RESID 187 (F): C 173.366 173.366 174.917 -1.551 RESID 187 (F): CA 57.746 57.746 58.792 -1.046 RESID 187 (F): CB 40.835 40.835 39.457 1.378 RESID 187 (F): H 8.798 8.798 8.296 0.502 RESID 188 (R): N 127.470 127.470 121.437 6.033 RESID 188 (R): HA 4.174 4.174 4.204 -0.030 RESID 188 (R): C 173.290 173.290 175.557 -2.267 RESID 188 (R): CA 55.338 55.338 56.925 -1.587 RESID 188 (R): CB 31.080 31.080 30.856 0.224 RESID 188 (R): H 8.019 8.019 7.851 0.168 RESID 189 (Q): N 124.578 124.578 122.589 1.989 RESID 189 (Q): HA 4.071 4.071 4.349 -0.278 RESID 189 (Q): C 173.819 173.819 175.419 -1.600 RESID 189 (Q): CA 55.784 55.784 55.535 0.249 RESID 189 (Q): CB 29.808 29.808 29.833 -0.025 RESID 189 (Q): H 8.174 8.174 8.337 -0.163 N HA C CA CB H RESID 4 (N): 2.446 0.056 -3.538 -1.636 0.212 -0.032 RESID 5 (L): 2.846 0.119 -1.330 -1.298 0.252 0.046 RESID 6 (Q): 3.431 0.116 -3.054 -1.429 0.402 0.214 RESID 7 (R): 3.184 -0.003 -1.555 -0.901 -0.305 0.347 RESID 8 (D): 2.103 -0.155 -1.414 -1.012 -0.370 0.131 RESID 9 (A): 3.490 0.119 -0.416 -0.550 0.074 0.213 RESID 10 (I): 2.564 -0.087 -2.385 -0.502 -0.472 0.173 RESID 11 (A): 1.096 -0.017 -0.289 0.168 -0.312 -0.732 RESID 12 (A): -0.052 0.074 -0.326 -0.345 -0.823 -0.144 RESID 13 (A): 1.210 -0.458 -2.020 -0.530 -0.248 -0.093 RESID 14 (I): 6.146 -0.588 -1.434 0.518 0.201 -0.178 RESID 15 (D): -0.402 0.004 -1.545 0.128 -0.575 -0.856 RESID 16 (V): 1.300 -0.218 -0.382 0.080 -0.661 -0.738 RESID 17 (L): 1.592 0.459 3.219 -0.570 -1.106 0.431 RESID 18 (N): 4.364 0.111 -2.765 -0.119 -0.820 0.597 RESID 19 (E): 3.436 0.193 -2.294 -1.614 -0.816 -0.832 RESID 20 (E): -4.243 -0.133 -1.127 0.386 -1.688 -0.535 RESID 21 (R): -0.737 0.056 -0.408 -1.014 1.379 -0.999 RESID 22 (V): -0.752 -0.238 -1.041 1.247 -0.747 -0.719 RESID 23 (I): -5.420 -0.070 -1.250 0.274 0.482 -1.016 RESID 24 (A): 0.010 1.422 -1.155 -2.933 3.286 -0.189 RESID 25 (Y): -8.217 0.144 -4.116 -0.165 -5.550 -0.365 RESID 26 (P): ----- -0.685 -2.657 -0.395 -1.581 ----- RESID 27 (T): -7.825 -0.377 -2.213 -0.675 -1.435 -1.717 RESID 28 (E): -0.167 ----- -1.159 5.556 -0.926 1.493 RESID 29 (A): 1.425 0.482 -0.085 0.359 1.820 1.613 RESID 30 (V): -10.539 0.543 0.595 -2.034 1.402 -0.380 RESID 31 (F): -0.458 0.032 -2.894 -0.383 0.032 0.693 RESID 32 (G): 2.861 ----- -0.666 -1.527 ----- 1.230 RESID 33 (V): -1.592 -0.069 -0.136 0.196 -0.959 -0.263 RESID 34 (G): -0.440 ----- -2.378 2.018 ----- -0.392 RESID 35 (C): -5.417 -0.088 -3.149 -1.226 0.389 -1.498 RESID 36 (D): 1.259 ----- -0.513 0.908 1.175 0.055 RESID 37 (P): ----- 0.252 -0.829 0.079 0.422 ----- RESID 38 (D): -3.691 0.353 -0.404 -0.896 2.090 -0.462 RESID 39 (S): 2.590 0.014 -2.845 -1.852 -4.434 -0.407 RESID 40 (E): 10.048 ----- -1.711 0.145 -0.902 -0.417 RESID 41 (T): 0.884 -0.546 -1.122 0.312 0.230 -0.342 RESID 42 (A): 3.798 -0.190 -1.895 0.244 0.969 0.951 RESID 43 (V): 0.806 0.376 -0.484 0.620 -1.056 0.849 RESID 44 (M): 1.006 0.299 0.885 -1.900 -3.047 0.454 RESID 45 (R): 3.516 0.024 -0.490 0.845 -0.226 -0.655 RESID 46 (L): 5.640 -0.189 -2.208 1.833 -0.588 0.571 RESID 47 (L): 2.761 -0.044 -0.088 0.667 -1.810 1.124 RESID 48 (E): 1.628 -0.002 0.003 0.114 -0.521 0.341 RESID 49 (L): 5.997 -0.231 -1.414 1.000 0.358 0.185 RESID 50 (K): -3.769 -0.145 -2.776 -0.820 -0.828 -0.557 RESID 51 (Q): 1.151 0.622 -1.511 -0.226 -1.537 -0.032 RESID 52 (R): 2.646 0.639 -2.440 -4.649 5.066 -0.282 RESID 53 (P): ----- -0.477 -0.838 -2.555 0.951 ----- RESID 54 (V): 6.119 1.097 -2.528 -2.850 0.327 0.902 RESID 55 (D): 0.103 -0.355 -2.359 -0.966 0.333 0.368 RESID 56 (K): 0.692 0.187 -0.983 2.106 -0.247 -0.873 RESID 57 (G): -1.351 ----- -3.934 -0.975 ----- -1.021 RESID 58 (L): 1.156 0.371 -2.717 -1.940 5.254 0.557 RESID 59 (I): 2.895 0.270 -0.754 -0.389 -6.191 -0.188 RESID 60 (L): -2.838 0.460 -1.883 -0.745 -0.415 -0.005 RESID 61 (I): 2.150 0.159 -2.472 0.158 1.361 0.942 RESID 62 (A): -5.062 0.230 -1.356 0.407 2.201 -0.751 RESID 63 (A): -5.239 -0.687 -0.748 0.611 1.474 -0.653 RESID 64 (N): -5.786 -0.389 -2.935 0.230 -0.293 -0.618 RESID 65 (Y): 0.244 -0.439 -1.432 -0.665 0.986 0.298 RESID 66 (E): 0.552 -0.586 0.096 0.905 -0.476 -0.385 RESID 67 (Q): 1.679 -0.425 -1.171 1.495 0.366 -0.110 RESID 68 (L): -4.043 -0.410 -2.511 -0.335 1.427 -0.973 RESID 69 (K): -0.392 ----- -2.323 0.857 -1.675 -0.827 RESID 70 (P): ----- -0.513 -0.782 1.393 -0.792 ----- RESID 71 (Y): -6.428 -0.525 -0.260 -0.512 0.238 0.191 RESID 72 (I): -4.098 0.643 -2.677 0.084 0.430 0.012 RESID 73 (D): -1.645 0.393 -3.588 -2.496 -0.353 -0.251 RESID 74 (D): 2.332 0.363 1.700 -3.098 1.233 -0.567 RESID 75 (T): 1.774 -0.213 -1.441 0.874 0.852 0.803 RESID 76 (M): 2.104 0.196 -2.034 -0.292 -2.976 1.098 RESID 77 (L): 2.414 0.249 1.015 -0.239 0.261 -0.363 RESID 78 (T): 1.369 0.022 -0.255 0.035 0.233 1.419 RESID 79 (D): -2.463 -0.092 -0.580 0.239 -1.101 0.012 RESID 80 (V): 1.142 0.007 -0.143 0.250 0.000 0.455 RESID 81 (Q): 3.220 -0.185 -0.072 -0.069 0.818 -0.905 RESID 82 (R): 1.339 -0.552 -3.060 1.909 0.905 0.315 RESID 83 (E): 0.110 0.024 -0.955 -0.311 -0.394 -0.153 RESID 84 (T): 1.137 -0.345 -2.343 -0.965 -0.139 -0.558 RESID 85 (I): 2.453 -1.102 -1.122 -0.784 -0.048 -1.323 RESID 86 (F): -2.609 -0.170 0.307 -1.113 -3.180 -0.283 RESID 87 (S): 1.481 -0.001 -0.849 0.435 -0.993 -0.611 RESID 88 (R): -0.318 -0.033 -1.627 0.272 0.539 -0.042 RESID 89 (W): -1.658 1.043 -1.206 -6.517 5.570 -0.242 RESID 90 (P): ----- 0.098 -1.205 -2.434 1.286 ----- RESID 91 (G): 7.965 ----- -1.298 1.661 ----- 1.657 RESID 92 (P): ----- -0.205 -1.845 -0.288 -3.691 ----- RESID 93 (V): 7.684 -0.005 -1.997 2.909 -0.515 1.561 RESID 94 (T): 7.038 0.544 -1.423 -2.208 0.202 0.659 RESID 95 (F): 1.605 0.441 -0.445 0.007 1.766 1.404 RESID 96 (V): 1.789 -0.083 -0.454 1.441 1.022 0.452 RESID 97 (F): 4.480 -0.059 -2.710 -0.046 1.620 0.554 RESID 98 (P): ----- -0.874 -3.210 1.205 1.880 ----- RESID 99 (A): -1.736 1.141 -2.414 -2.525 1.682 0.540 RESID 100 (P): ----- ----- -1.381 -0.844 0.510 ----- RESID 101 (A): -1.444 0.087 -3.131 -0.542 -0.143 0.357 RESID 102 (T): 26.261 -0.146 -0.453 -1.768 0.435 -0.966 RESID 103 (T): 8.124 -0.085 -3.437 1.353 -0.245 0.208 RESID 104 (P): ----- ----- 0.428 -0.877 -1.923 ----- RESID 105 (R): 8.523 0.388 0.865 -0.846 -1.029 0.639 RESID 106 (W): -3.059 -0.158 -2.166 0.450 -3.668 -0.909 RESID 107 (L): 4.358 0.161 -1.751 -3.468 5.534 0.053 RESID 108 (T): -3.808 -0.449 2.924 0.642 -2.415 -0.121 RESID 109 (G): 2.918 ----- 0.064 -0.932 ----- 0.131 RESID 110 (R): 5.553 -0.276 -2.884 -0.358 -2.452 0.726 RESID 111 (F): 5.745 -0.161 -0.574 1.667 -1.024 -0.560 RESID 112 (D): 1.824 0.709 -0.380 -0.612 1.824 2.178 RESID 113 (S): -0.780 0.078 -2.385 -1.214 0.386 -0.690 RESID 114 (L): -1.301 -0.181 -3.744 0.620 2.986 0.462 RESID 115 (A): 4.849 0.287 -1.963 -0.976 1.140 -0.053 RESID 116 (V): -9.527 1.011 -0.149 -1.927 -0.875 0.787 RESID 117 (R): -0.060 0.067 -1.999 2.513 2.748 0.089 RESID 118 (V): ----- -1.405 -2.261 -0.297 -4.030 ----- RESID 119 (T): -1.293 -0.260 -2.512 -0.470 -1.078 -1.271 RESID 120 (D): -5.468 -0.491 1.687 -2.175 0.042 -0.213 RESID 121 (H): 7.993 ----- 0.286 0.285 1.199 -0.073 RESID 122 (P): ----- -0.884 -4.471 3.329 -0.751 ----- RESID 123 (L): 3.358 0.044 -1.309 1.321 0.328 0.260 RESID 124 (V): 3.561 -0.583 -0.995 0.790 0.103 -0.379 RESID 125 (V): 3.385 -0.475 -1.772 1.161 1.043 1.154 RESID 126 (A): -0.804 0.050 -0.346 0.251 -0.148 -0.772 RESID 127 (L): 4.477 -0.254 -2.049 0.761 0.413 0.859 RESID 128 (C): 0.117 -0.257 0.280 3.703 0.550 0.151 RESID 129 (Q): 1.148 -0.290 -1.470 0.880 0.785 -0.081 RESID 130 (A): 0.249 -0.022 -1.683 0.008 0.668 0.029 RESID 131 (Y): 2.444 0.288 -1.481 -2.245 0.641 1.046 RESID 132 (G): 0.635 ----- -2.596 -0.486 ----- -0.107 RESID 133 (K): 2.143 -0.183 -4.683 1.360 -1.625 -0.077 RESID 134 (P): ----- 0.464 -4.054 -1.331 1.560 ----- RESID 135 (L): -6.617 -0.196 1.971 -0.771 -0.579 -0.257 RESID 136 (V): -1.966 0.116 0.125 1.618 0.102 -0.896 RESID 137 (S): 1.805 0.039 -1.793 1.888 1.665 0.423 RESID 138 (T): 3.018 0.036 -2.634 -1.150 -2.159 -0.796 RESID 139 (S): ----- -0.307 -0.629 1.363 -0.147 ----- RESID 140 (A): -0.099 -0.121 -3.890 -0.644 -0.848 0.102 RESID 141 (N): 1.867 0.071 -0.357 1.301 0.381 -0.432 RESID 142 (L): 3.535 -0.525 -0.785 -0.031 -3.818 -0.099 RESID 143 (S): 3.308 -0.351 -0.130 -0.061 -0.651 0.519 RESID 144 (G): 9.204 ----- -0.931 0.432 ----- 0.727 RESID 145 (L): 1.034 0.005 -2.092 0.150 -2.432 0.230 RESID 147 (P): ----- ----- -0.766 0.016 -0.200 ----- RESID 148 (C): 5.621 -0.454 -1.223 3.964 2.085 0.159 RESID 149 (R): 1.262 0.484 -1.393 -1.058 2.150 1.231 RESID 150 (T): 2.136 1.198 -1.954 -0.985 1.122 0.045 RESID 151 (V): 4.745 ----- -1.020 0.871 0.847 0.060 RESID 152 (D): 0.928 -0.119 -0.108 0.215 -0.064 -0.041 RESID 153 (E): 1.739 -0.164 -1.230 0.726 -0.237 -0.309 RESID 154 (V): 1.007 0.078 -0.666 0.405 -1.005 -0.324 RESID 155 (R): 0.443 -0.522 -0.662 -0.263 -0.056 0.286 RESID 156 (A): 1.922 -0.159 -1.668 0.734 -0.181 -0.373 RESID 157 (Q): 0.343 -0.142 -0.943 1.310 0.392 -0.707 RESID 158 (F): 0.992 -0.753 -0.659 0.157 -2.423 0.383 RESID 159 (G): 4.023 ----- -1.498 -0.504 ----- -0.720 RESID 160 (A): -0.415 -0.323 -1.251 1.050 -0.680 0.685 RESID 161 (A): 2.612 0.481 0.002 -1.517 0.838 -0.069 RESID 162 (F): 13.831 -0.247 -1.461 -1.370 1.378 -0.301 RESID 163 (P): ----- -0.248 -1.953 -0.304 1.312 ----- RESID 164 (V): 13.566 0.474 -0.941 -0.557 -0.513 0.613 RESID 165 (V): 14.112 -0.104 -2.192 -0.141 1.226 0.441 RESID 166 (P): ----- -0.109 -2.421 -1.427 -0.029 ----- RESID 167 (G): -3.868 ----- -2.542 -0.805 ----- -1.122 RESID 168 (E): 1.546 0.087 2.011 -1.043 0.956 0.086 RESID 169 (T): -0.369 -0.139 -1.980 0.573 -0.114 0.460 RESID 170 (G): -2.997 ----- -0.550 0.757 ----- -0.088 RESID 171 (G): 0.910 ----- 0.222 1.305 ----- -0.225 RESID 172 (R): -2.944 -0.334 -1.390 1.259 -1.881 -0.321 RESID 173 (L): 0.550 0.087 -1.979 -0.653 0.677 0.091 RESID 174 (N): 3.511 0.368 -2.612 -1.933 1.584 0.014 RESID 175 (P): ----- 0.797 -1.527 -1.337 0.036 ----- RESID 176 (S): 4.947 -0.233 -0.451 2.153 0.383 0.616 RESID 177 (E): 1.263 0.008 -1.727 1.651 -2.415 -0.216 RESID 178 (I): 8.507 -0.060 -1.338 0.357 0.884 0.179 RESID 179 (R): 0.401 0.349 -2.456 -0.572 2.687 0.621 RESID 180 (D): 1.942 -0.189 -0.530 0.131 2.986 0.045 RESID 181 (A): 3.067 -0.560 -2.726 1.162 0.409 0.312 RESID 182 (L): -2.895 -0.104 -0.403 -0.614 -0.495 0.286 RESID 183 (T): -3.389 0.004 -1.168 -1.176 -0.406 -0.111 RESID 184 (G): 0.258 ----- -2.180 0.112 ----- 0.100 RESID 185 (E): 2.989 -0.166 -2.633 -0.897 0.858 0.325 RESID 186 (L): 1.921 -0.170 -0.945 1.062 -0.694 0.394 RESID 187 (F): 8.456 -0.197 -1.551 -1.046 1.378 0.502 RESID 188 (R): 6.033 -0.030 -2.267 -1.587 0.224 0.168 RESID 189 (Q): 1.989 -0.278 -1.600 0.249 -0.025 -0.163 DATA CS_STAT_INFO N RMS: 4.618 ppm Count: 168 Average Difference: -1.433 +/- 4.403 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 186 Average Difference: 0.011 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.877 ppm Count: 186 Average Difference: 1.368 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 186 Average Difference: 0.149 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 174 Average Difference: -0.026 +/- 1.707 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 168 Average Difference: -0.028 +/- 0.660 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.824 -0.201 RESID 3 (N): C 174.127 174.127 174.464 -0.337 RESID 3 (N): CA 53.199 53.199 53.153 0.046 RESID 3 (N): CB 38.892 38.892 39.801 -0.909 RESID 4 (N): N 121.054 121.054 120.225 0.829 RESID 4 (N): HA 4.636 4.636 4.707 -0.071 RESID 4 (N): C 173.961 173.961 175.872 -1.911 RESID 4 (N): CA 54.075 54.075 54.012 0.063 RESID 4 (N): CB 38.287 38.287 39.516 -1.229 RESID 4 (N): H 8.567 8.567 8.657 -0.090 RESID 5 (L): N 123.529 123.529 123.380 0.149 RESID 5 (L): HA 4.151 4.151 4.147 0.004 RESID 5 (L): C 177.157 177.157 178.757 -1.600 RESID 5 (L): CA 56.708 56.708 58.567 -1.859 RESID 5 (L): CB 41.788 41.788 41.413 0.374 RESID 5 (L): H 8.084 8.084 8.411 -0.327 RESID 6 (Q): N 122.323 122.323 118.370 3.953 RESID 6 (Q): HA 4.062 4.062 3.929 0.133 RESID 6 (Q): C 175.439 175.439 178.417 -2.978 RESID 6 (Q): CA 57.994 57.994 59.295 -1.301 RESID 6 (Q): CB 28.954 28.954 27.902 1.052 RESID 6 (Q): H 8.310 8.310 8.891 -0.581 RESID 7 (R): N 122.314 122.314 119.778 2.536 RESID 7 (R): HA 4.023 4.023 4.064 -0.041 RESID 7 (R): C 177.094 177.094 178.824 -1.730 RESID 7 (R): CA 58.748 58.748 59.463 -0.715 RESID 7 (R): CB 29.783 29.783 29.842 -0.059 RESID 7 (R): H 8.164 8.164 8.414 -0.250 RESID 8 (D): N 122.398 122.398 120.309 2.089 RESID 8 (D): HA 4.420 4.420 4.560 -0.140 RESID 8 (D): C 176.645 176.645 178.462 -1.817 RESID 8 (D): CA 56.286 56.286 57.327 -1.041 RESID 8 (D): CB 40.228 40.228 40.206 0.022 RESID 8 (D): H 8.330 8.330 8.295 0.035 RESID 9 (A): N 126.091 126.091 122.747 3.344 RESID 9 (A): HA 4.161 4.161 4.041 0.120 RESID 9 (A): C 179.393 179.393 179.595 -0.202 RESID 9 (A): CA 54.876 54.876 55.359 -0.483 RESID 9 (A): CB 18.839 18.839 18.751 0.088 RESID 9 (A): H 8.191 8.191 7.960 0.231 RESID 10 (I): N 121.817 121.817 119.389 2.428 RESID 10 (I): HA 3.525 3.525 3.649 -0.124 RESID 10 (I): C 175.414 175.414 177.836 -2.422 RESID 10 (I): CA 64.916 64.916 65.413 -0.497 RESID 10 (I): CB 37.411 37.411 37.898 -0.487 RESID 10 (I): H 8.177 8.177 8.288 -0.111 RESID 11 (A): N 123.770 123.770 122.043 1.727 RESID 11 (A): HA 3.946 3.946 3.931 0.015 RESID 11 (A): C 178.972 178.972 179.432 -0.460 RESID 11 (A): CA 55.432 55.432 55.386 0.046 RESID 11 (A): CB 17.861 17.861 17.937 -0.076 RESID 11 (A): H 7.906 7.906 8.591 -0.685 RESID 12 (A): N 120.766 120.766 120.423 0.343 RESID 12 (A): HA 4.081 4.081 4.025 0.056 RESID 12 (A): C 178.989 178.989 179.463 -0.474 RESID 12 (A): CA 54.654 54.654 54.915 -0.261 RESID 12 (A): CB 17.682 17.682 18.255 -0.573 RESID 12 (A): H 7.922 7.922 8.142 -0.220 RESID 13 (A): N 123.093 123.093 122.245 0.848 RESID 13 (A): HA 3.783 3.783 4.003 -0.220 RESID 13 (A): C 177.735 177.735 179.520 -1.785 RESID 13 (A): CA 54.752 54.752 55.206 -0.454 RESID 13 (A): CB 18.359 18.359 18.790 -0.431 RESID 13 (A): H 7.793 7.793 7.704 0.089 RESID 14 (I): N 120.835 120.835 114.429 6.406 RESID 14 (I): HA 3.094 3.094 3.764 -0.670 RESID 14 (I): C 176.036 176.036 177.398 -1.362 RESID 14 (I): CA 65.331 65.331 64.439 0.892 RESID 14 (I): CB 37.710 37.710 37.583 0.127 RESID 14 (I): H 8.101 8.101 8.025 0.076 RESID 15 (D): N 121.557 121.557 121.708 -0.151 RESID 15 (D): HA 4.379 4.379 4.293 0.086 RESID 15 (D): C 177.414 177.414 178.218 -0.804 RESID 15 (D): CA 57.885 57.885 58.019 -0.134 RESID 15 (D): CB 39.705 39.705 41.022 -1.317 RESID 15 (D): H 7.456 7.456 8.377 -0.921 RESID 16 (V): N 121.544 121.544 119.892 1.652 RESID 16 (V): HA 3.454 3.454 3.702 -0.248 RESID 16 (V): C 178.087 178.087 178.229 -0.142 RESID 16 (V): CA 66.500 66.500 66.368 0.132 RESID 16 (V): CB 31.134 31.134 31.606 -0.472 RESID 16 (V): H 7.146 7.146 7.868 -0.722 RESID 17 (L): N 123.377 123.377 121.740 1.637 RESID 17 (L): HA 4.511 4.511 3.963 0.548 RESID 17 (L): C 181.580 181.580 178.438 3.142 RESID 17 (L): CA 57.454 57.454 58.277 -0.823 RESID 17 (L): CB 40.991 40.991 42.000 -1.009 RESID 17 (L): H 8.503 8.503 8.041 0.462 RESID 18 (N): N 121.118 121.118 115.224 5.894 RESID 18 (N): HA 4.723 4.723 4.573 0.150 RESID 18 (N): C 174.689 174.689 177.100 -2.411 RESID 18 (N): CA 54.922 54.922 55.676 -0.754 RESID 18 (N): CB 38.039 38.039 39.186 -1.147 RESID 18 (N): H 8.773 8.773 8.187 0.586 RESID 19 (E): N 122.095 122.095 117.999 4.096 RESID 19 (E): HA 4.414 4.414 4.249 0.165 RESID 19 (E): C 173.511 173.511 176.505 -2.994 RESID 19 (E): CA 56.045 56.045 57.354 -1.309 RESID 19 (E): CB 29.558 29.558 30.462 -0.904 RESID 19 (E): H 7.585 7.585 8.421 -0.836 RESID 20 (E): N 112.784 112.784 117.065 -4.281 RESID 20 (E): HA 3.921 3.921 3.996 -0.075 RESID 20 (E): C 173.674 173.674 174.800 -1.126 RESID 20 (E): CA 57.588 57.588 57.142 0.446 RESID 20 (E): CB 26.401 26.401 27.746 -1.345 RESID 20 (E): H 7.981 7.981 8.588 -0.607 RESID 21 (R): N 117.844 117.844 118.397 -0.553 RESID 21 (R): HA 4.602 4.602 4.494 0.108 RESID 21 (R): C 172.958 172.958 173.229 -0.271 RESID 21 (R): CA 54.453 54.453 55.420 -0.967 RESID 21 (R): CB 33.313 33.313 31.527 1.786 RESID 21 (R): H 6.939 6.939 7.728 -0.789 RESID 22 (V): N 119.997 119.997 120.403 -0.406 RESID 22 (V): HA 4.358 4.358 4.843 -0.485 RESID 22 (V): C 173.302 173.302 174.589 -1.287 RESID 22 (V): CA 61.144 61.144 59.330 1.814 RESID 22 (V): CB 33.697 33.697 34.711 -1.014 RESID 22 (V): H 7.306 7.306 8.042 -0.736 RESID 23 (I): N 116.971 116.971 123.178 -6.207 RESID 23 (I): HA 4.782 4.782 4.625 0.157 RESID 23 (I): C 172.762 172.762 174.080 -1.318 RESID 23 (I): CA 58.765 58.765 58.865 -0.100 RESID 23 (I): CB 42.618 42.618 41.324 1.294 RESID 23 (I): H 8.115 8.115 9.052 -0.937 RESID 24 (A): N 123.094 123.094 123.223 -0.129 RESID 24 (A): HA 5.851 5.851 4.459 1.392 RESID 24 (A): C 175.197 175.197 176.250 -1.053 RESID 24 (A): CA 49.902 49.902 52.470 -2.568 RESID 24 (A): CB 22.442 22.442 19.134 3.308 RESID 24 (A): H 8.439 8.439 8.488 -0.049 RESID 25 (Y): N 117.844 117.844 126.067 -8.223 RESID 25 (Y): HA 5.044 5.044 4.949 0.095 RESID 25 (Y): C 168.534 168.534 172.912 -4.378 RESID 25 (Y): CA 54.646 54.646 54.753 -0.107 RESID 25 (Y): CB 36.141 36.141 41.803 -5.662 RESID 25 (Y): H 8.491 8.491 8.986 -0.495 RESID 26 (P): HA 3.588 3.588 4.390 -0.802 RESID 26 (P): C 172.404 172.404 174.909 -2.505 RESID 26 (P): CA 62.435 62.435 62.212 0.223 RESID 26 (P): CB 30.815 30.815 33.155 -2.340 RESID 27 (T): N 106.959 106.959 114.315 -7.356 RESID 27 (T): HA 3.892 3.892 4.406 -0.514 RESID 27 (T): C 172.016 172.016 173.896 -1.880 RESID 27 (T): CA 60.004 60.004 60.989 -0.985 RESID 27 (T): CB 69.546 69.546 72.168 -2.622 RESID 27 (T): H 6.124 6.124 7.709 -1.585 RESID 28 (E): N 122.315 122.315 122.153 0.162 RESID 28 (E): C 174.617 174.617 175.855 -1.238 RESID 28 (E): CA 62.740 62.740 57.391 5.349 RESID 28 (E): CB 28.441 28.441 29.367 -0.926 RESID 28 (E): H 10.237 10.237 8.664 1.573 RESID 29 (A): N 119.826 119.826 118.517 1.309 RESID 29 (A): HA 4.820 4.820 4.358 0.462 RESID 29 (A): C 175.465 175.465 175.729 -0.264 RESID 29 (A): CA 52.585 52.585 52.274 0.311 RESID 29 (A): CB 22.223 22.223 20.628 1.595 RESID 29 (A): H 8.934 8.934 7.294 1.640 RESID 30 (V): N 109.492 109.492 119.255 -9.763 RESID 30 (V): HA 4.793 4.793 4.214 0.579 RESID 30 (V): C 175.765 175.765 174.512 1.253 RESID 30 (V): CA 58.590 58.590 60.490 -1.900 RESID 30 (V): CB 35.927 35.927 34.919 1.008 RESID 30 (V): H 7.409 7.409 8.125 -0.716 RESID 31 (F): N 124.493 124.493 124.649 -0.156 RESID 31 (F): HA 4.250 4.250 4.212 0.038 RESID 31 (F): C 173.267 173.267 175.898 -2.631 RESID 31 (F): CA 59.713 59.713 60.494 -0.781 RESID 31 (F): CB 39.198 39.198 39.308 -0.110 RESID 31 (F): H 9.269 9.269 8.577 0.692 RESID 32 (G): N 111.549 111.549 107.309 4.240 RESID 32 (G): C 171.892 171.892 172.361 -0.469 RESID 32 (G): CA 42.889 42.889 45.206 -2.317 RESID 32 (G): H 9.239 9.239 8.164 1.075 RESID 33 (V): N 112.436 112.436 114.808 -2.372 RESID 33 (V): HA 5.368 5.368 5.442 -0.074 RESID 33 (V): C 173.984 173.984 174.546 -0.562 RESID 33 (V): CA 58.888 58.888 58.624 0.264 RESID 33 (V): CB 34.559 34.559 35.221 -0.662 RESID 33 (V): H 8.642 8.642 8.789 -0.147 RESID 34 (G): N 106.139 106.139 105.880 0.259 RESID 34 (G): C 169.405 169.405 172.019 -2.614 RESID 34 (G): CA 46.446 46.446 44.624 1.822 RESID 34 (G): H 8.770 8.770 8.847 -0.077 RESID 35 (C): N 111.171 111.171 116.669 -5.498 RESID 35 (C): HA 4.732 4.732 4.752 -0.020 RESID 35 (C): C 169.522 169.522 172.614 -3.092 RESID 35 (C): CA 55.449 55.449 56.310 -0.861 RESID 35 (C): CB 31.276 31.276 30.503 0.773 RESID 35 (C): H 6.970 6.970 8.503 -1.533 RESID 36 (D): N 122.294 122.294 121.793 0.501 RESID 36 (D): C 173.912 173.912 174.518 -0.606 RESID 36 (D): CA 51.711 51.711 52.105 -0.394 RESID 36 (D): CB 42.608 42.608 40.350 2.258 RESID 36 (D): H 8.649 8.649 8.528 0.121 RESID 37 (P): HA 4.448 4.448 4.270 0.178 RESID 37 (P): C 175.124 175.124 176.797 -1.673 RESID 37 (P): CA 64.167 64.167 63.685 0.482 RESID 37 (P): CB 32.747 32.747 32.323 0.424 RESID 38 (D): N 115.438 115.438 117.150 -1.712 RESID 38 (D): HA 4.875 4.875 4.386 0.489 RESID 38 (D): C 174.513 174.513 174.758 -0.245 RESID 38 (D): CA 54.803 54.803 55.850 -1.047 RESID 38 (D): CB 41.797 41.797 39.935 1.862 RESID 38 (D): H 8.264 8.264 8.903 -0.639 RESID 39 (S): N 116.126 116.126 114.418 1.708 RESID 39 (S): HA 4.644 4.644 4.689 -0.045 RESID 39 (S): C 171.643 171.643 174.674 -3.031 RESID 39 (S): CA 55.128 55.128 57.461 -2.333 RESID 39 (S): CB 62.124 62.124 66.714 -4.590 RESID 39 (S): H 7.183 7.183 7.720 -0.537 RESID 40 (E): N 133.762 133.762 123.855 9.907 RESID 40 (E): C 176.461 176.461 178.208 -1.747 RESID 40 (E): CA 59.315 59.315 59.485 -0.170 RESID 40 (E): CB 28.593 28.593 29.440 -0.847 RESID 40 (E): H 8.418 8.418 8.787 -0.369 RESID 41 (T): N 115.160 115.160 114.325 0.835 RESID 41 (T): HA 3.485 3.485 4.069 -0.584 RESID 41 (T): C 174.834 174.834 175.930 -1.096 RESID 41 (T): CA 66.112 66.112 65.073 1.039 RESID 41 (T): CB 68.691 68.691 68.397 0.294 RESID 41 (T): H 7.809 7.809 8.001 -0.192 RESID 42 (A): N 127.352 127.352 123.828 3.524 RESID 42 (A): HA 3.811 3.811 4.108 -0.297 RESID 42 (A): C 177.238 177.238 179.327 -2.089 RESID 42 (A): CA 55.584 55.584 55.125 0.459 RESID 42 (A): CB 19.041 19.041 17.867 1.174 RESID 42 (A): H 8.513 8.513 8.055 0.458 RESID 43 (V): N 119.488 119.488 119.009 0.479 RESID 43 (V): HA 3.947 3.947 3.717 0.230 RESID 43 (V): C 177.114 177.114 177.710 -0.596 RESID 43 (V): CA 66.748 66.748 65.874 0.874 RESID 43 (V): CB 30.928 30.928 31.392 -0.464 RESID 43 (V): H 8.072 8.072 7.463 0.609 RESID 44 (M): N 119.188 119.188 118.501 0.687 RESID 44 (M): HA 4.343 4.343 4.046 0.297 RESID 44 (M): C 179.321 179.321 178.383 0.938 RESID 44 (M): CA 57.535 57.535 59.497 -1.962 RESID 44 (M): CB 29.601 29.601 32.344 -2.743 RESID 44 (M): H 8.632 8.632 8.009 0.623 RESID 45 (R): N 123.343 123.343 120.143 3.200 RESID 45 (R): HA 4.085 4.085 4.042 0.043 RESID 45 (R): C 178.077 178.077 178.577 -0.500 RESID 45 (R): CA 59.984 59.984 59.406 0.578 RESID 45 (R): CB 29.426 29.426 30.050 -0.624 RESID 45 (R): H 7.895 7.895 8.189 -0.294 RESID 46 (L): N 126.501 126.501 120.539 5.962 RESID 46 (L): HA 3.878 3.878 4.071 -0.193 RESID 46 (L): C 176.844 176.844 179.046 -2.202 RESID 46 (L): CA 59.415 59.415 57.742 1.673 RESID 46 (L): CB 41.523 41.523 42.197 -0.674 RESID 46 (L): H 8.337 8.337 8.050 0.287 RESID 47 (L): N 121.230 121.230 117.702 3.528 RESID 47 (L): HA 3.872 3.872 4.018 -0.146 RESID 47 (L): C 178.703 178.703 178.466 0.237 RESID 47 (L): CA 58.419 58.419 57.267 1.152 RESID 47 (L): CB 39.694 39.694 41.770 -2.076 RESID 47 (L): H 9.058 9.058 8.346 0.712 RESID 48 (E): N 121.525 121.525 120.091 1.434 RESID 48 (E): HA 4.068 4.068 4.129 -0.061 RESID 48 (E): C 178.367 178.367 178.101 0.266 RESID 48 (E): CA 59.087 59.087 58.749 0.338 RESID 48 (E): CB 29.436 29.436 29.914 -0.478 RESID 48 (E): H 8.227 8.227 7.925 0.302 RESID 49 (L): N 123.333 123.333 116.969 6.364 RESID 49 (L): HA 4.116 4.116 4.350 -0.234 RESID 49 (L): C 177.466 177.466 178.806 -1.340 RESID 49 (L): CA 57.929 57.929 57.380 0.549 RESID 49 (L): CB 42.643 42.643 41.940 0.703 RESID 49 (L): H 7.939 7.939 7.760 0.179 RESID 50 (K): N 114.639 114.639 117.366 -2.727 RESID 50 (K): HA 4.051 4.051 4.203 -0.152 RESID 50 (K): C 173.967 173.967 176.897 -2.930 RESID 50 (K): CA 55.960 55.960 56.871 -0.911 RESID 50 (K): CB 31.615 31.615 32.877 -1.262 RESID 50 (K): H 7.746 7.746 7.684 0.062 RESID 51 (Q): N 120.082 120.082 116.151 3.931 RESID 51 (Q): HA 4.579 4.579 3.987 0.592 RESID 51 (Q): C 173.267 173.267 175.594 -2.327 RESID 51 (Q): CA 56.828 56.828 56.934 -0.106 RESID 51 (Q): CB 26.439 26.439 27.016 -0.577 RESID 51 (Q): H 8.057 8.057 7.873 0.184 RESID 52 (R): N 123.269 123.269 118.215 5.054 RESID 52 (R): HA 4.951 4.951 4.390 0.561 RESID 52 (R): C 172.109 172.109 174.406 -2.297 RESID 52 (R): CA 52.358 52.358 57.061 -4.703 RESID 52 (R): CB 34.449 34.449 29.569 4.880 RESID 52 (R): H 8.146 8.146 8.347 -0.201 RESID 53 (P): HA 3.942 3.942 4.501 -0.559 RESID 53 (P): C 177.456 177.456 177.784 -0.328 RESID 53 (P): CA 62.416 62.416 64.391 -1.975 RESID 53 (P): CB 32.547 32.547 31.458 1.089 RESID 54 (V): N 125.681 125.681 120.960 4.721 RESID 54 (V): HA 4.732 4.732 3.720 1.012 RESID 54 (V): C 174.627 174.627 177.022 -2.395 RESID 54 (V): CA 63.252 63.252 65.524 -2.272 RESID 54 (V): CB 32.246 32.246 31.547 0.699 RESID 54 (V): H 8.871 8.871 7.904 0.967 RESID 55 (D): N 117.827 117.827 117.848 -0.021 RESID 55 (D): HA 4.257 4.257 4.453 -0.196 RESID 55 (D): C 176.255 176.255 177.589 -1.334 RESID 55 (D): CA 55.477 55.477 56.598 -1.121 RESID 55 (D): CB 41.176 41.176 40.680 0.496 RESID 55 (D): H 8.063 8.063 8.099 -0.036 RESID 56 (K): N 119.330 119.330 116.995 2.335 RESID 56 (K): HA 4.261 4.261 4.181 0.080 RESID 56 (K): C 176.149 176.149 177.048 -0.899 RESID 56 (K): CA 59.494 59.494 57.388 2.106 RESID 56 (K): CB 32.755 32.755 32.978 -0.223 RESID 56 (K): H 7.071 7.071 7.368 -0.297 RESID 57 (G): N 107.729 107.729 108.278 -0.549 RESID 57 (G): C 170.742 170.742 174.319 -3.577 RESID 57 (G): CA 43.946 43.946 44.728 -0.782 RESID 57 (G): H 7.078 7.078 8.032 -0.954 RESID 58 (L): N 121.988 121.988 121.134 0.854 RESID 58 (L): HA 4.798 4.798 4.638 0.160 RESID 58 (L): C 173.446 173.446 176.011 -2.565 RESID 58 (L): CA 53.591 53.591 55.856 -2.265 RESID 58 (L): CB 47.742 47.742 42.508 5.234 RESID 58 (L): H 8.558 8.558 8.135 0.423 RESID 59 (I): N 121.051 121.051 116.683 4.368 RESID 59 (I): HA 4.754 4.754 4.549 0.205 RESID 59 (I): C 175.134 175.134 175.411 -0.277 RESID 59 (I): CA 59.809 59.809 60.182 -0.373 RESID 59 (I): CB 33.350 33.350 38.986 -5.636 RESID 59 (I): H 7.588 7.588 7.619 -0.031 RESID 60 (L): N 123.383 123.383 125.434 -2.051 RESID 60 (L): HA 5.149 5.149 4.758 0.391 RESID 60 (L): C 173.283 173.283 175.111 -1.828 RESID 60 (L): CA 53.068 53.068 53.638 -0.570 RESID 60 (L): CB 44.011 44.011 44.805 -0.794 RESID 60 (L): H 8.085 8.085 8.049 0.036 RESID 61 (I): N 124.485 124.485 122.471 2.014 RESID 61 (I): HA 5.325 5.325 5.198 0.127 RESID 61 (I): C 171.260 171.260 173.697 -2.437 RESID 61 (I): CA 58.623 58.623 58.431 0.192 RESID 61 (I): CB 43.049 43.049 41.971 1.078 RESID 61 (I): H 9.220 9.220 8.389 0.831 RESID 62 (A): N 125.122 125.122 129.977 -4.855 RESID 62 (A): HA 5.169 5.169 4.955 0.214 RESID 62 (A): C 174.244 174.244 175.627 -1.383 RESID 62 (A): CA 50.801 50.801 50.480 0.321 RESID 62 (A): CB 24.610 24.610 22.430 2.180 RESID 62 (A): H 8.150 8.150 8.814 -0.664 RESID 63 (A): N 118.365 118.365 124.262 -5.897 RESID 63 (A): HA 4.133 4.133 4.909 -0.776 RESID 63 (A): C 175.974 175.974 176.961 -0.987 RESID 63 (A): CA 52.642 52.642 52.030 0.612 RESID 63 (A): CB 21.447 21.447 19.921 1.526 RESID 63 (A): H 7.854 7.854 8.532 -0.678 RESID 64 (N): N 109.697 109.697 115.259 -5.562 RESID 64 (N): HA 4.410 4.410 4.877 -0.467 RESID 64 (N): C 172.472 172.472 175.537 -3.065 RESID 64 (N): CA 52.031 52.031 51.849 0.181 RESID 64 (N): CB 39.882 39.882 40.013 -0.131 RESID 64 (N): H 7.219 7.219 7.828 -0.609 RESID 65 (Y): N 122.161 122.161 121.469 0.692 RESID 65 (Y): HA 3.796 3.796 4.305 -0.509 RESID 65 (Y): C 175.528 175.528 176.962 -1.434 RESID 65 (Y): CA 60.665 60.665 61.291 -0.626 RESID 65 (Y): CB 39.017 39.017 38.245 0.772 RESID 65 (Y): H 9.144 9.144 8.978 0.166 RESID 66 (E): N 119.993 119.993 117.683 2.310 RESID 66 (E): HA 3.550 3.550 4.146 -0.596 RESID 66 (E): C 177.870 177.870 177.692 0.178 RESID 66 (E): CA 60.267 60.267 59.386 0.881 RESID 66 (E): CB 28.180 28.180 28.746 -0.566 RESID 66 (E): H 8.524 8.524 8.612 -0.088 RESID 67 (Q): N 116.225 116.225 114.035 2.190 RESID 67 (Q): HA 3.968 3.968 4.425 -0.457 RESID 67 (Q): C 175.787 175.787 176.913 -1.126 RESID 67 (Q): CA 58.235 58.235 56.661 1.574 RESID 67 (Q): CB 29.709 29.709 29.221 0.488 RESID 67 (Q): H 7.584 7.584 7.617 -0.033 RESID 68 (L): N 116.389 116.389 120.266 -3.877 RESID 68 (L): HA 4.039 4.039 4.435 -0.396 RESID 68 (L): C 175.857 175.857 178.352 -2.495 RESID 68 (L): CA 55.366 55.366 55.697 -0.331 RESID 68 (L): CB 43.215 43.215 41.759 1.456 RESID 68 (L): H 7.078 7.078 7.885 -0.807 RESID 69 (K): N 120.060 120.060 119.883 0.177 RESID 69 (K): C 172.917 172.917 176.178 -3.261 RESID 69 (K): CA 60.864 60.864 59.597 1.267 RESID 69 (K): CB 30.362 30.362 32.184 -1.822 RESID 69 (K): H 7.033 7.033 7.832 -0.799 RESID 70 (P): HA 4.057 4.057 4.544 -0.487 RESID 70 (P): C 175.731 175.731 176.275 -0.544 RESID 70 (P): CA 64.923 64.923 63.373 1.550 RESID 70 (P): CB 31.155 31.155 32.098 -0.943 RESID 71 (Y): N 113.647 113.647 120.295 -6.648 RESID 71 (Y): HA 3.981 3.981 4.550 -0.569 RESID 71 (Y): C 173.808 173.808 174.016 -0.208 RESID 71 (Y): CA 58.761 58.761 58.646 0.115 RESID 71 (Y): CB 39.992 39.992 39.700 0.292 RESID 71 (Y): H 7.980 7.980 7.810 0.170 RESID 72 (I): N 111.832 111.832 116.609 -4.777 RESID 72 (I): HA 4.841 4.841 4.167 0.674 RESID 72 (I): C 171.643 171.643 174.569 -2.926 RESID 72 (I): CA 59.436 59.436 59.592 -0.156 RESID 72 (I): CB 42.196 42.196 41.502 0.694 RESID 72 (I): H 7.229 7.229 7.249 -0.020 RESID 73 (D): N 120.903 120.903 123.264 -2.361 RESID 73 (D): HA 4.941 4.941 4.515 0.426 RESID 73 (D): C 173.021 173.021 176.583 -3.562 RESID 73 (D): CA 52.141 52.141 54.625 -2.484 RESID 73 (D): CB 41.300 41.300 41.592 -0.292 RESID 73 (D): H 8.401 8.401 8.527 -0.126 RESID 74 (D): N 123.004 123.004 119.139 3.865 RESID 74 (D): HA 4.879 4.879 4.678 0.201 RESID 74 (D): C 178.709 178.709 176.790 1.919 RESID 74 (D): CA 52.365 52.365 54.559 -2.194 RESID 74 (D): CB 41.747 41.747 40.758 0.989 RESID 74 (D): H 8.182 8.182 8.628 -0.446 RESID 75 (T): N 113.964 113.964 113.152 0.812 RESID 75 (T): HA 3.906 3.906 4.179 -0.273 RESID 75 (T): C 174.512 174.512 176.049 -1.537 RESID 75 (T): CA 65.218 65.218 64.564 0.654 RESID 75 (T): CB 69.754 69.754 68.880 0.874 RESID 75 (T): H 8.637 8.637 7.859 0.778 RESID 76 (M): N 120.492 120.492 116.263 4.229 RESID 76 (M): HA 4.557 4.557 4.567 -0.010 RESID 76 (M): C 174.751 174.751 175.545 -0.794 RESID 76 (M): CA 56.146 56.146 56.136 0.010 RESID 76 (M): CB 29.031 29.031 33.181 -4.150 RESID 76 (M): H 8.885 8.885 7.809 1.076 RESID 77 (L): N 123.094 123.094 122.567 0.527 RESID 77 (L): HA 4.526 4.526 4.419 0.107 RESID 77 (L): C 176.658 176.658 175.395 1.263 RESID 77 (L): CA 55.023 55.023 54.957 0.066 RESID 77 (L): CB 42.544 42.544 42.690 -0.146 RESID 77 (L): H 7.255 7.255 7.515 -0.260 RESID 78 (T): N 115.997 115.997 117.654 -1.657 RESID 78 (T): HA 4.448 4.448 4.548 -0.100 RESID 78 (T): C 174.164 174.164 174.387 -0.223 RESID 78 (T): CA 60.000 60.000 60.203 -0.203 RESID 78 (T): CB 71.404 71.404 70.994 0.410 RESID 78 (T): H 9.051 9.051 7.940 1.111 RESID 79 (D): N 122.460 122.460 124.148 -1.688 RESID 79 (D): HA 4.196 4.196 4.251 -0.055 RESID 79 (D): C 177.459 177.459 177.983 -0.524 RESID 79 (D): CA 58.036 58.036 58.388 -0.352 RESID 79 (D): CB 39.497 39.497 40.679 -1.182 RESID 79 (D): H 8.851 8.851 8.853 -0.002 RESID 80 (V): N 120.745 120.745 119.370 1.375 RESID 80 (V): HA 3.729 3.729 3.823 -0.094 RESID 80 (V): C 177.490 177.490 177.575 -0.085 RESID 80 (V): CA 65.525 65.525 65.221 0.304 RESID 80 (V): CB 31.835 31.835 31.953 -0.119 RESID 80 (V): H 7.901 7.901 7.556 0.345 RESID 81 (Q): N 122.889 122.889 119.430 3.459 RESID 81 (Q): HA 3.883 3.883 4.095 -0.212 RESID 81 (Q): C 178.087 178.087 178.268 -0.181 RESID 81 (Q): CA 58.704 58.704 58.983 -0.279 RESID 81 (Q): CB 28.913 28.913 28.212 0.701 RESID 81 (Q): H 7.496 7.496 8.386 -0.890 RESID 82 (R): N 120.341 120.341 118.964 1.377 RESID 82 (R): HA 3.386 3.386 4.045 -0.659 RESID 82 (R): C 175.551 175.551 178.598 -3.047 RESID 82 (R): CA 60.338 60.338 58.459 1.879 RESID 82 (R): CB 29.903 29.903 29.090 0.813 RESID 82 (R): H 8.353 8.353 7.922 0.431 RESID 83 (E): N 119.915 119.915 120.003 -0.088 RESID 83 (E): HA 4.100 4.100 4.051 0.049 RESID 83 (E): C 178.015 178.015 179.024 -1.009 RESID 83 (E): CA 59.418 59.418 59.740 -0.322 RESID 83 (E): CB 29.038 29.038 29.464 -0.426 RESID 83 (E): H 8.048 8.048 8.257 -0.209 RESID 84 (T): N 117.730 117.730 116.329 1.401 RESID 84 (T): HA 3.716 3.716 4.082 -0.366 RESID 84 (T): C 174.492 174.492 177.002 -2.510 RESID 84 (T): CA 66.232 66.232 67.328 -1.096 RESID 84 (T): CB 68.511 68.511 68.823 -0.312 RESID 84 (T): H 7.671 7.671 8.290 -0.619 RESID 85 (I): N 124.588 124.588 121.810 2.778 RESID 85 (I): HA 2.742 2.742 3.900 -1.158 RESID 85 (I): C 175.612 175.612 176.889 -1.277 RESID 85 (I): CA 63.623 63.623 64.589 -0.966 RESID 85 (I): CB 38.017 38.017 38.084 -0.067 RESID 85 (I): H 6.983 6.983 8.233 -1.250 RESID 86 (F): N 116.293 116.293 119.055 -2.762 RESID 86 (F): HA 4.204 4.204 4.402 -0.198 RESID 86 (F): C 177.062 177.062 176.523 0.539 RESID 86 (F): CA 59.315 59.315 60.477 -1.162 RESID 86 (F): CB 36.873 36.873 40.049 -3.176 RESID 86 (F): H 8.145 8.145 8.358 -0.213 RESID 87 (S): N 114.633 114.633 113.007 1.626 RESID 87 (S): HA 4.390 4.390 4.354 0.036 RESID 87 (S): C 174.046 174.046 174.571 -0.525 RESID 87 (S): CA 60.671 60.671 59.886 0.785 RESID 87 (S): CB 63.237 63.237 64.000 -0.763 RESID 87 (S): H 7.833 7.833 8.435 -0.602 RESID 88 (R): N 121.555 121.555 121.830 -0.275 RESID 88 (R): HA 4.465 4.465 4.589 -0.124 RESID 88 (R): C 173.240 173.240 175.238 -1.998 RESID 88 (R): CA 55.084 55.084 54.656 0.428 RESID 88 (R): CB 30.441 30.441 30.207 0.234 RESID 88 (R): H 7.616 7.616 7.672 -0.056 RESID 89 (W): N 120.876 120.876 122.439 -1.563 RESID 89 (W): HA 5.433 5.433 4.426 1.007 RESID 89 (W): C 173.605 173.605 174.726 -1.121 RESID 89 (W): CA 51.065 51.065 57.315 -6.250 RESID 89 (W): CB 33.355 33.355 28.093 5.262 RESID 89 (W): H 7.608 7.608 7.865 -0.257 RESID 90 (P): HA 4.485 4.485 4.439 0.046 RESID 90 (P): C 175.311 175.311 176.217 -0.906 RESID 90 (P): CA 61.694 61.694 64.271 -2.577 RESID 90 (P): CB 34.413 34.413 32.807 1.606 RESID 91 (G): N 114.281 114.281 106.172 8.109 RESID 91 (G): C 171.114 171.114 172.498 -1.384 RESID 91 (G): CA 46.487 46.487 44.867 1.620 RESID 91 (G): H 9.473 9.473 7.972 1.501 RESID 92 (P): HA 4.527 4.527 4.463 0.064 RESID 92 (P): C 173.803 173.803 175.840 -2.037 RESID 92 (P): CA 63.037 63.037 63.432 -0.395 RESID 92 (P): CB 29.092 29.092 32.274 -3.182 RESID 93 (V): N 125.784 125.784 117.775 8.009 RESID 93 (V): HA 4.258 4.258 4.089 0.169 RESID 93 (V): C 171.889 171.889 173.898 -2.009 RESID 93 (V): CA 62.170 62.170 59.688 2.482 RESID 93 (V): CB 34.234 34.234 34.161 0.073 RESID 93 (V): H 8.807 8.807 7.227 1.580 RESID 94 (T): N 129.210 129.210 121.716 7.494 RESID 94 (T): HA 4.978 4.978 4.731 0.247 RESID 94 (T): C 171.973 171.973 173.393 -1.420 RESID 94 (T): CA 60.880 60.880 61.962 -1.082 RESID 94 (T): CB 69.782 69.782 69.311 0.471 RESID 94 (T): H 8.902 8.902 8.569 0.333 RESID 95 (F): N 125.763 125.763 125.932 -0.169 RESID 95 (F): HA 5.570 5.570 5.012 0.558 RESID 95 (F): C 174.118 174.118 175.308 -1.190 RESID 95 (F): CA 56.558 56.558 56.436 0.122 RESID 95 (F): CB 44.415 44.415 42.301 2.114 RESID 95 (F): H 9.750 9.750 8.204 1.546 RESID 96 (V): N 122.662 122.662 122.626 0.036 RESID 96 (V): HA 4.527 4.527 4.478 0.049 RESID 96 (V): C 174.794 174.794 175.423 -0.629 RESID 96 (V): CA 62.134 62.134 62.377 -0.243 RESID 96 (V): CB 32.127 32.127 31.418 0.709 RESID 96 (V): H 8.896 8.896 8.522 0.374 RESID 97 (F): N 132.248 132.248 127.756 4.492 RESID 97 (F): HA 4.857 4.857 4.860 -0.003 RESID 97 (F): C 171.456 171.456 174.404 -2.948 RESID 97 (F): CA 55.502 55.502 56.006 -0.504 RESID 97 (F): CB 42.120 42.120 39.724 2.396 RESID 97 (F): H 9.319 9.319 8.824 0.495 RESID 98 (P): HA 3.884 3.884 4.729 -0.845 RESID 98 (P): C 172.793 172.793 175.849 -3.056 RESID 98 (P): CA 63.497 63.497 62.190 1.307 RESID 98 (P): CB 32.208 32.208 30.198 2.010 RESID 99 (A): N 126.126 126.126 127.936 -1.810 RESID 99 (A): HA 5.181 5.181 4.046 1.135 RESID 99 (A): C 173.850 173.850 176.487 -2.637 RESID 99 (A): CA 48.477 48.477 50.871 -2.394 RESID 99 (A): CB 20.123 20.123 18.440 1.683 RESID 99 (A): H 8.243 8.243 7.687 0.556 RESID 100 (P): C 175.808 175.808 175.489 0.319 RESID 100 (P): CA 61.719 61.719 62.900 -1.181 RESID 100 (P): CB 33.022 33.022 32.749 0.273 RESID 101 (A): N 123.863 123.863 125.292 -1.429 RESID 101 (A): HA 4.009 4.009 4.501 -0.492 RESID 101 (A): C 176.502 176.502 177.837 -1.335 RESID 101 (A): CA 54.332 54.332 51.746 2.586 RESID 101 (A): CB 18.247 18.247 18.595 -0.348 RESID 101 (A): H 8.817 8.817 8.107 0.710 RESID 102 (T): N 135.451 135.451 111.629 23.822 RESID 102 (T): HA 3.883 3.883 4.084 -0.201 RESID 102 (T): C 174.834 174.834 174.740 0.094 RESID 102 (T): CA 61.910 61.910 64.443 -2.533 RESID 102 (T): CB 68.732 68.732 69.050 -0.318 RESID 102 (T): H 6.937 6.937 7.936 -0.999 RESID 103 (T): N 125.315 125.315 111.608 13.707 RESID 103 (T): HA 4.283 4.283 4.421 -0.138 RESID 103 (T): C 170.368 170.368 172.756 -2.388 RESID 103 (T): CA 62.058 62.058 61.978 0.080 RESID 103 (T): CB 68.276 68.276 68.409 -0.133 RESID 103 (T): H 7.700 7.700 7.600 0.100 RESID 104 (P): C 176.665 176.665 176.067 0.598 RESID 104 (P): CA 62.856 62.856 62.356 0.500 RESID 104 (P): CB 30.340 30.340 31.492 -1.152 RESID 105 (R): N 123.437 123.437 114.675 8.762 RESID 105 (R): HA 4.698 4.698 4.220 0.478 RESID 105 (R): C 177.178 177.178 175.592 1.586 RESID 105 (R): CA 55.813 55.813 56.980 -1.167 RESID 105 (R): CB 30.248 30.248 30.158 0.090 RESID 105 (R): H 8.871 8.871 7.804 1.067 RESID 106 (W): N 115.137 115.137 118.925 -3.788 RESID 106 (W): HA 4.473 4.473 4.649 -0.176 RESID 106 (W): C 173.869 173.869 176.177 -2.308 RESID 106 (W): CA 58.917 58.917 57.874 1.043 RESID 106 (W): CB 25.124 25.124 28.196 -3.072 RESID 106 (W): H 6.556 6.556 7.390 -0.834 RESID 107 (L): N 119.252 119.252 114.819 4.433 RESID 107 (L): HA 4.663 4.663 4.570 0.093 RESID 107 (L): C 175.213 175.213 176.393 -1.180 RESID 107 (L): CA 53.023 53.023 56.463 -3.440 RESID 107 (L): CB 45.941 45.941 41.497 4.444 RESID 107 (L): H 7.048 7.048 7.120 -0.072 RESID 108 (T): N 106.849 106.849 110.396 -3.547 RESID 108 (T): HA 4.240 4.240 4.607 -0.367 RESID 108 (T): C 178.353 178.353 174.666 3.687 RESID 108 (T): CA 63.325 63.325 62.265 1.060 RESID 108 (T): CB 69.149 69.149 71.891 -2.742 RESID 108 (T): H 7.240 7.240 7.273 -0.033 RESID 109 (G): N 113.488 113.488 109.273 4.215 RESID 109 (G): C 174.689 174.689 174.052 0.637 RESID 109 (G): CA 46.182 46.182 46.447 -0.265 RESID 109 (G): H 8.415 8.415 8.874 -0.459 RESID 110 (R): N 124.617 124.617 118.818 5.799 RESID 110 (R): HA 4.258 4.258 4.531 -0.273 RESID 110 (R): C 173.194 173.194 175.095 -1.901 RESID 110 (R): CA 56.244 56.244 55.840 0.404 RESID 110 (R): CB 29.134 29.134 30.376 -1.242 RESID 110 (R): H 8.609 8.609 7.810 0.799 RESID 111 (F): N 122.359 122.359 119.896 2.463 RESID 111 (F): HA 4.569 4.569 4.336 0.233 RESID 111 (F): C 173.290 173.290 174.697 -1.407 RESID 111 (F): CA 57.377 57.377 59.571 -2.193 RESID 111 (F): CB 40.943 40.943 39.945 0.998 RESID 111 (F): H 7.214 7.214 8.183 -0.969 RESID 112 (D): N 123.218 123.218 116.884 6.334 RESID 112 (D): HA 5.128 5.128 4.673 0.455 RESID 112 (D): C 173.995 173.995 173.936 0.059 RESID 112 (D): CA 52.968 52.968 53.974 -1.006 RESID 112 (D): CB 39.898 39.898 40.375 -0.477 RESID 112 (D): H 8.633 8.633 8.562 0.071 RESID 113 (S): N 113.789 113.789 113.404 0.385 RESID 113 (S): HA 5.201 5.201 5.595 -0.394 RESID 113 (S): C 170.482 170.482 172.552 -2.070 RESID 113 (S): CA 56.655 56.655 57.082 -0.427 RESID 113 (S): CB 66.545 66.545 66.028 0.517 RESID 113 (S): H 7.334 7.334 8.179 -0.845 RESID 114 (L): N 123.585 123.585 114.601 8.984 RESID 114 (L): HA 4.607 4.607 4.858 -0.251 RESID 114 (L): C 172.006 172.006 175.535 -3.529 RESID 114 (L): CA 54.393 54.393 54.406 -0.013 RESID 114 (L): CB 47.897 47.897 44.591 3.306 RESID 114 (L): H 9.596 9.596 8.729 0.867 RESID 115 (A): N 134.098 134.098 124.008 10.090 RESID 115 (A): HA 5.040 5.040 4.768 0.272 RESID 115 (A): C 174.244 174.244 176.388 -2.144 RESID 115 (A): CA 50.771 50.771 52.034 -1.263 RESID 115 (A): CB 20.440 20.440 19.509 0.931 RESID 115 (A): H 8.710 8.710 8.751 -0.041 RESID 116 (V): N 114.917 114.917 122.391 -7.474 RESID 116 (V): HA 5.804 5.804 4.973 0.831 RESID 116 (V): C 173.384 173.384 173.540 -0.156 RESID 116 (V): CA 58.466 58.466 60.326 -1.860 RESID 116 (V): CB 35.919 35.919 35.735 0.184 RESID 116 (V): H 9.200 9.200 8.090 1.110 RESID 117 (R): N 123.415 123.415 123.631 -0.216 RESID 117 (R): HA 4.957 4.957 4.802 0.155 RESID 117 (R): C 171.643 171.643 173.459 -1.816 RESID 117 (R): CA 57.332 57.332 54.804 2.528 RESID 117 (R): CB 37.434 37.434 35.078 2.356 RESID 117 (R): H 8.914 8.914 8.897 0.017 RESID 118 (V): HA 3.768 3.768 5.201 -1.433 RESID 118 (V): C 172.451 172.451 174.662 -2.211 RESID 118 (V): CA 60.850 60.850 60.811 0.039 RESID 118 (V): CB 30.634 30.634 34.096 -3.462 RESID 119 (T): N 119.817 119.817 119.946 -0.129 RESID 119 (T): HA 4.445 4.445 4.704 -0.259 RESID 119 (T): C 169.695 169.695 172.563 -2.868 RESID 119 (T): CA 60.303 60.303 60.915 -0.612 RESID 119 (T): CB 69.547 69.547 71.117 -1.570 RESID 119 (T): H 7.220 7.220 8.635 -1.415 RESID 120 (D): N 123.103 123.103 127.801 -4.698 RESID 120 (D): HA 4.430 4.430 4.934 -0.504 RESID 120 (D): C 176.222 176.222 174.809 1.413 RESID 120 (D): CA 51.852 51.852 54.664 -2.812 RESID 120 (D): CB 41.222 41.222 41.113 0.109 RESID 120 (D): H 8.543 8.543 8.758 -0.215 RESID 121 (H): N 130.229 130.229 121.016 9.213 RESID 121 (H): C 173.663 173.663 173.360 0.303 RESID 121 (H): CA 56.695 56.695 56.340 0.355 RESID 121 (H): CB 31.574 31.574 30.497 1.077 RESID 121 (H): H 8.748 8.748 8.505 0.243 RESID 122 (P): HA 3.819 3.819 4.652 -0.833 RESID 122 (P): C 173.058 173.058 177.313 -4.255 RESID 122 (P): CA 65.226 65.226 61.799 3.427 RESID 122 (P): CB 32.133 32.133 33.010 -0.877 RESID 123 (L): N 123.630 123.630 119.928 3.702 RESID 123 (L): HA 4.275 4.275 4.237 0.038 RESID 123 (L): C 176.924 176.924 178.769 -1.845 RESID 123 (L): CA 57.006 57.006 55.868 1.138 RESID 123 (L): CB 42.237 42.237 41.683 0.554 RESID 123 (L): H 8.740 8.740 8.460 0.280 RESID 124 (V): N 121.948 121.948 118.487 3.461 RESID 124 (V): HA 3.185 3.185 3.688 -0.503 RESID 124 (V): C 176.687 176.687 177.538 -0.851 RESID 124 (V): CA 66.715 66.715 65.974 0.741 RESID 124 (V): CB 31.223 31.223 31.662 -0.439 RESID 124 (V): H 7.485 7.485 7.771 -0.286 RESID 125 (V): N 120.958 120.958 118.538 2.420 RESID 125 (V): HA 3.130 3.130 3.647 -0.517 RESID 125 (V): C 175.870 175.870 177.568 -1.698 RESID 125 (V): CA 67.653 67.653 66.182 1.471 RESID 125 (V): CB 31.800 31.800 29.872 1.928 RESID 125 (V): H 8.539 8.539 7.382 1.157 RESID 126 (A): N 121.912 121.912 123.000 -1.088 RESID 126 (A): HA 3.986 3.986 3.906 0.080 RESID 126 (A): C 179.476 179.476 179.874 -0.398 RESID 126 (A): CA 55.299 55.299 55.047 0.252 RESID 126 (A): CB 18.011 18.011 18.289 -0.278 RESID 126 (A): H 7.445 7.445 8.299 -0.854 RESID 127 (L): N 123.493 123.493 119.262 4.231 RESID 127 (L): HA 3.956 3.956 4.205 -0.249 RESID 127 (L): C 176.544 176.544 178.644 -2.100 RESID 127 (L): CA 58.538 58.538 57.408 1.130 RESID 127 (L): CB 42.361 42.361 41.968 0.393 RESID 127 (L): H 8.669 8.669 7.763 0.906 RESID 128 (C): N 118.765 118.765 118.380 0.385 RESID 128 (C): HA 4.196 4.196 4.417 -0.221 RESID 128 (C): C 177.798 177.798 177.482 0.316 RESID 128 (C): CA 65.208 65.208 62.585 2.623 RESID 128 (C): CB 26.945 26.945 26.765 0.180 RESID 128 (C): H 9.001 9.001 8.843 0.158 RESID 129 (Q): N 122.609 122.609 121.235 1.374 RESID 129 (Q): HA 3.804 3.804 4.074 -0.270 RESID 129 (Q): C 176.678 176.678 177.989 -1.311 RESID 129 (Q): CA 59.381 59.381 58.498 0.883 RESID 129 (Q): CB 28.109 28.109 27.228 0.881 RESID 129 (Q): H 8.853 8.853 8.939 -0.086 RESID 130 (A): N 122.827 122.827 122.486 0.341 RESID 130 (A): HA 4.057 4.057 4.083 -0.026 RESID 130 (A): C 177.984 177.984 179.691 -1.707 RESID 130 (A): CA 54.528 54.528 54.524 0.004 RESID 130 (A): CB 18.767 18.767 18.107 0.660 RESID 130 (A): H 7.779 7.779 7.718 0.061 RESID 131 (Y): N 120.835 120.835 119.897 0.938 RESID 131 (Y): HA 4.449 4.449 4.224 0.225 RESID 131 (Y): C 175.445 175.445 177.218 -1.773 RESID 131 (Y): CA 57.732 57.732 59.900 -2.168 RESID 131 (Y): CB 39.526 39.526 38.998 0.528 RESID 131 (Y): H 8.961 8.961 7.864 1.097 RESID 132 (G): N 105.241 105.241 104.584 0.657 RESID 132 (G): C 171.502 171.502 174.024 -2.522 RESID 132 (G): CA 44.783 44.783 45.199 -0.416 RESID 132 (G): H 8.031 8.031 8.157 -0.126 RESID 133 (K): N 120.840 120.840 118.758 2.082 RESID 133 (K): HA 4.594 4.594 4.788 -0.194 RESID 133 (K): C 169.249 169.249 174.069 -4.820 RESID 133 (K): CA 54.472 54.472 53.043 1.429 RESID 133 (K): CB 33.454 33.454 35.043 -1.589 RESID 133 (K): H 7.577 7.577 7.563 0.014 RESID 134 (P): HA 4.733 4.733 4.268 0.465 RESID 134 (P): C 171.449 171.449 175.544 -4.095 RESID 134 (P): CA 62.111 62.111 63.575 -1.464 RESID 134 (P): CB 33.825 33.825 32.290 1.535 RESID 135 (L): N 113.273 113.273 120.302 -7.029 RESID 135 (L): HA 4.799 4.799 5.006 -0.207 RESID 135 (L): C 177.456 177.456 175.681 1.775 RESID 135 (L): CA 52.729 52.729 53.354 -0.625 RESID 135 (L): CB 45.694 45.694 46.173 -0.479 RESID 135 (L): H 8.047 8.047 8.415 -0.368 RESID 136 (V): N 121.108 121.108 123.477 -2.369 RESID 136 (V): HA 4.373 4.373 4.074 0.299 RESID 136 (V): C 174.541 174.541 174.454 0.087 RESID 136 (V): CA 63.623 63.623 62.556 1.067 RESID 136 (V): CB 32.755 32.755 32.693 0.062 RESID 136 (V): H 7.445 7.445 8.436 -0.991 RESID 137 (S): N 122.661 122.661 119.972 2.689 RESID 137 (S): HA 4.884 4.884 5.259 -0.375 RESID 137 (S): C 172.078 172.078 173.585 -1.507 RESID 137 (S): CA 58.578 58.578 56.585 1.993 RESID 137 (S): CB 66.225 66.225 65.747 0.478 RESID 137 (S): H 8.949 8.949 8.482 0.467 RESID 138 (T): N 123.977 123.977 120.438 3.539 RESID 138 (T): HA 4.732 4.732 4.705 0.027 RESID 138 (T): C 171.239 171.239 173.828 -2.589 RESID 138 (T): CA 59.571 59.571 60.383 -0.812 RESID 138 (T): CB 69.570 69.570 71.887 -2.317 RESID 138 (T): H 8.361 8.361 9.025 -0.664 RESID 139 (S): HA 4.097 4.097 4.429 -0.332 RESID 139 (S): C 174.145 174.145 175.019 -0.874 RESID 139 (S): CA 60.310 60.310 59.562 0.748 RESID 139 (S): CB 63.580 63.580 63.604 -0.024 RESID 140 (A): N 127.002 127.002 126.486 0.516 RESID 140 (A): HA 4.292 4.292 4.168 0.124 RESID 140 (A): C 171.873 171.873 177.643 -5.770 RESID 140 (A): CA 51.170 51.170 54.235 -3.065 RESID 140 (A): CB 17.031 17.031 19.543 -2.512 RESID 140 (A): H 8.890 8.890 8.697 0.193 RESID 141 (N): N 122.123 122.123 116.134 5.989 RESID 141 (N): HA 4.977 4.977 4.615 0.362 RESID 141 (N): C 173.216 173.216 174.905 -1.689 RESID 141 (N): CA 53.779 53.779 52.729 1.050 RESID 141 (N): CB 40.556 40.556 38.533 2.023 RESID 141 (N): H 7.493 7.493 7.875 -0.382 RESID 142 (L): N 123.208 123.208 118.582 4.626 RESID 142 (L): HA 4.275 4.275 4.816 -0.541 RESID 142 (L): C 176.482 176.482 177.139 -0.657 RESID 142 (L): CA 53.429 53.429 53.233 0.196 RESID 142 (L): CB 41.651 41.651 43.966 -2.315 RESID 142 (L): H 8.213 8.213 7.720 0.493 RESID 143 (S): N 117.319 117.319 117.267 0.052 RESID 143 (S): HA 3.992 3.992 4.068 -0.076 RESID 143 (S): C 175.186 175.186 174.709 0.477 RESID 143 (S): CA 60.151 60.151 60.758 -0.607 RESID 143 (S): CB 62.682 62.682 63.006 -0.324 RESID 143 (S): H 8.935 8.935 8.745 0.190 RESID 144 (G): N 116.524 116.524 106.918 9.606 RESID 144 (G): C 172.244 172.244 173.343 -1.099 RESID 144 (G): CA 45.389 45.389 44.833 0.556 RESID 144 (G): H 8.898 8.898 8.232 0.666 RESID 145 (L): N 124.304 124.304 123.575 0.729 RESID 145 (L): HA 4.782 4.782 4.827 -0.045 RESID 145 (L): C 172.917 172.917 174.851 -1.934 RESID 145 (L): CA 52.557 52.557 51.824 0.733 RESID 145 (L): CB 40.319 40.319 43.036 -2.717 RESID 145 (L): H 7.930 7.930 7.731 0.199 RESID 147 (P): C 175.700 175.700 176.569 -0.869 RESID 147 (P): CA 62.617 62.617 62.304 0.313 RESID 147 (P): CB 32.576 32.576 32.728 -0.152 RESID 148 (C): N 122.919 122.919 118.746 4.173 RESID 148 (C): HA 4.473 4.473 4.738 -0.265 RESID 148 (C): C 174.213 174.213 175.370 -1.157 RESID 148 (C): CA 60.338 60.338 57.196 3.142 RESID 148 (C): CB 31.176 31.176 26.843 4.333 RESID 148 (C): H 8.380 8.380 8.516 -0.136 RESID 149 (R): N 123.553 123.553 123.214 0.339 RESID 149 (R): HA 4.468 4.468 4.027 0.441 RESID 149 (R): C 173.394 173.394 174.857 -1.463 RESID 149 (R): CA 57.222 57.222 58.284 -1.062 RESID 149 (R): CB 32.420 32.420 30.356 2.064 RESID 149 (R): H 9.767 9.767 8.182 1.585 RESID 150 (T): N 108.055 108.055 107.173 0.882 RESID 150 (T): HA 4.905 4.905 3.507 1.398 RESID 150 (T): C 172.896 172.896 174.672 -1.776 RESID 150 (T): CA 58.419 58.419 59.331 -0.912 RESID 150 (T): CB 73.440 73.440 71.959 1.481 RESID 150 (T): H 7.056 7.056 7.021 0.035 RESID 151 (V): N 122.603 122.603 118.217 4.386 RESID 151 (V): C 175.607 175.607 176.813 -1.206 RESID 151 (V): CA 66.251 66.251 65.787 0.464 RESID 151 (V): CB 31.676 31.676 31.166 0.510 RESID 151 (V): H 8.697 8.697 8.628 0.069 RESID 152 (D): N 120.304 120.304 118.384 1.920 RESID 152 (D): HA 4.208 4.208 4.244 -0.036 RESID 152 (D): C 178.056 178.056 177.770 0.286 RESID 152 (D): CA 57.609 57.609 56.852 0.757 RESID 152 (D): CB 40.096 40.096 40.522 -0.426 RESID 152 (D): H 8.060 8.060 7.951 0.109 RESID 153 (E): N 122.287 122.287 120.163 2.124 RESID 153 (E): HA 3.974 3.974 4.039 -0.065 RESID 153 (E): C 177.497 177.497 178.743 -1.246 RESID 153 (E): CA 59.610 59.610 59.047 0.563 RESID 153 (E): CB 29.286 29.286 29.453 -0.168 RESID 153 (E): H 7.752 7.752 8.088 -0.336 RESID 154 (V): N 121.854 121.854 120.201 1.653 RESID 154 (V): HA 3.917 3.917 3.782 0.135 RESID 154 (V): C 176.989 176.989 177.682 -0.693 RESID 154 (V): CA 66.407 66.407 65.792 0.615 RESID 154 (V): CB 30.880 30.880 31.759 -0.879 RESID 154 (V): H 7.534 7.534 7.824 -0.290 RESID 155 (R): N 120.258 120.258 120.101 0.157 RESID 155 (R): HA 3.806 3.806 4.269 -0.463 RESID 155 (R): C 177.648 177.648 178.365 -0.717 RESID 155 (R): CA 58.904 58.904 59.256 -0.352 RESID 155 (R): CB 29.825 29.825 29.791 0.034 RESID 155 (R): H 8.180 8.180 7.876 0.304 RESID 156 (A): N 123.373 123.373 121.062 2.311 RESID 156 (A): HA 3.998 3.998 4.161 -0.163 RESID 156 (A): C 177.874 177.874 179.507 -1.633 RESID 156 (A): CA 54.785 54.785 53.993 0.791 RESID 156 (A): CB 18.125 18.125 18.277 -0.152 RESID 156 (A): H 7.762 7.762 7.933 -0.171 RESID 157 (Q): N 117.053 117.053 116.695 0.358 RESID 157 (Q): HA 3.898 3.898 4.024 -0.126 RESID 157 (Q): C 175.684 175.684 176.598 -0.914 RESID 157 (Q): CA 59.242 59.242 57.857 1.385 RESID 157 (Q): CB 30.256 30.256 29.773 0.484 RESID 157 (Q): H 7.542 7.542 7.993 -0.451 RESID 158 (F): N 115.624 115.624 114.663 0.961 RESID 158 (F): HA 4.007 4.007 4.752 -0.745 RESID 158 (F): C 174.990 174.990 175.620 -0.630 RESID 158 (F): CA 58.835 58.835 58.717 0.118 RESID 158 (F): CB 38.720 38.720 41.183 -2.463 RESID 158 (F): H 8.819 8.819 8.559 0.260 RESID 159 (G): N 111.409 111.409 107.561 3.848 RESID 159 (G): C 173.290 173.290 174.773 -1.483 RESID 159 (G): CA 44.494 44.494 44.989 -0.495 RESID 159 (G): H 7.449 7.449 8.116 -0.667 RESID 160 (A): N 124.308 124.308 124.609 -0.301 RESID 160 (A): HA 3.801 3.801 4.110 -0.309 RESID 160 (A): C 177.072 177.072 178.289 -1.217 RESID 160 (A): CA 55.117 55.117 54.122 0.995 RESID 160 (A): CB 18.583 18.583 19.250 -0.667 RESID 160 (A): H 8.404 8.404 7.830 0.574 RESID 161 (A): N 119.400 119.400 118.011 1.389 RESID 161 (A): HA 4.386 4.386 4.004 0.382 RESID 161 (A): C 176.067 176.067 176.426 -0.359 RESID 161 (A): CA 51.133 51.133 52.917 -1.784 RESID 161 (A): CB 18.726 18.726 18.233 0.493 RESID 161 (A): H 8.386 8.386 8.566 -0.180 RESID 162 (F): N 127.462 127.462 113.639 13.823 RESID 162 (F): HA 4.360 4.360 4.595 -0.235 RESID 162 (F): C 172.700 172.700 174.196 -1.496 RESID 162 (F): CA 57.939 57.939 59.244 -1.305 RESID 162 (F): CB 40.230 40.230 38.736 1.494 RESID 162 (F): H 7.581 7.581 7.866 -0.285 RESID 163 (P): HA 4.335 4.335 4.567 -0.232 RESID 163 (P): C 173.089 173.089 175.065 -1.976 RESID 163 (P): CA 63.211 63.211 63.302 -0.091 RESID 163 (P): CB 31.047 31.047 29.943 1.104 RESID 164 (V): N 124.556 124.556 112.497 12.059 RESID 164 (V): HA 4.954 4.954 4.409 0.545 RESID 164 (V): C 173.228 173.228 174.341 -1.113 RESID 164 (V): CA 58.672 58.672 59.414 -0.742 RESID 164 (V): CB 35.060 35.060 35.224 -0.164 RESID 164 (V): H 8.047 8.047 7.695 0.352 RESID 165 (V): N 132.621 132.621 119.176 13.445 RESID 165 (V): HA 4.383 4.383 4.504 -0.121 RESID 165 (V): C 171.674 171.674 174.193 -2.519 RESID 165 (V): CA 59.631 59.631 59.495 0.137 RESID 165 (V): CB 32.569 32.569 30.336 2.233 RESID 165 (V): H 8.854 8.854 8.449 0.405 RESID 166 (P): HA 4.116 4.116 4.261 -0.145 RESID 166 (P): C 174.005 174.005 176.506 -2.501 RESID 166 (P): CA 62.670 62.670 64.005 -1.335 RESID 166 (P): CB 32.127 32.127 32.302 -0.175 RESID 167 (G): N 106.326 106.326 109.118 -2.792 RESID 167 (G): C 170.058 170.058 172.423 -2.365 RESID 167 (G): CA 44.270 44.270 45.090 -0.820 RESID 167 (G): H 7.099 7.099 8.157 -1.058 RESID 168 (E): N 119.375 119.375 118.759 0.616 RESID 168 (E): HA 4.939 4.939 4.925 0.014 RESID 168 (E): C 176.492 176.492 175.082 1.410 RESID 168 (E): CA 54.669 54.669 56.087 -1.417 RESID 168 (E): CB 32.544 32.544 31.933 0.611 RESID 168 (E): H 8.534 8.534 8.584 -0.050 RESID 169 (T): N 113.112 113.112 116.697 -3.585 RESID 169 (T): HA 4.436 4.436 4.675 -0.239 RESID 169 (T): C 173.498 173.498 175.447 -1.949 RESID 169 (T): CA 61.481 61.481 60.813 0.668 RESID 169 (T): CB 70.152 70.152 70.382 -0.230 RESID 169 (T): H 8.724 8.724 8.485 0.239 RESID 170 (G): N 108.019 108.019 110.445 -2.426 RESID 170 (G): C 173.724 173.724 175.126 -1.402 RESID 170 (G): CA 46.089 46.089 45.603 0.486 RESID 170 (G): H 8.407 8.407 8.383 0.024 RESID 171 (G): N 108.426 108.426 108.326 0.100 RESID 171 (G): C 173.321 173.321 174.885 -1.564 RESID 171 (G): CA 45.900 45.900 44.835 1.065 RESID 171 (G): H 7.918 7.918 8.431 -0.513 RESID 172 (R): N 121.603 121.603 119.546 2.057 RESID 172 (R): HA 4.282 4.282 4.159 0.123 RESID 172 (R): C 175.010 175.010 176.799 -1.789 RESID 172 (R): CA 56.194 56.194 57.245 -1.051 RESID 172 (R): CB 30.604 30.604 30.395 0.209 RESID 172 (R): H 8.005 8.005 8.296 -0.291 RESID 173 (L): N 123.359 123.359 118.773 4.586 RESID 173 (L): HA 4.197 4.197 4.211 -0.014 RESID 173 (L): C 175.601 175.601 177.303 -1.702 RESID 173 (L): CA 56.128 56.128 55.371 0.757 RESID 173 (L): CB 42.844 42.844 42.257 0.587 RESID 173 (L): H 8.458 8.458 7.653 0.805 RESID 174 (N): N 118.703 118.703 117.529 1.174 RESID 174 (N): HA 5.082 5.082 4.850 0.232 RESID 174 (N): C 170.928 170.928 174.128 -3.200 RESID 174 (N): CA 51.065 51.065 52.043 -0.978 RESID 174 (N): CB 39.723 39.723 39.153 0.570 RESID 174 (N): H 7.920 7.920 8.416 -0.496 RESID 175 (P): HA 5.107 5.107 4.259 0.848 RESID 175 (P): C 174.798 174.798 176.488 -1.690 RESID 175 (P): CA 62.540 62.540 64.436 -1.896 RESID 175 (P): CB 32.325 32.325 32.209 0.116 RESID 176 (S): N 119.226 119.226 112.233 6.993 RESID 176 (S): HA 4.107 4.107 4.541 -0.434 RESID 176 (S): C 173.269 173.269 173.134 0.135 RESID 176 (S): CA 59.755 59.755 58.144 1.611 RESID 176 (S): CB 64.075 64.075 65.237 -1.162 RESID 176 (S): H 8.429 8.429 7.777 0.652 RESID 177 (E): N 127.233 127.233 126.226 1.007 RESID 177 (E): HA 4.527 4.527 4.663 -0.136 RESID 177 (E): C 172.752 172.752 174.117 -1.365 RESID 177 (E): CA 56.133 56.133 55.790 0.343 RESID 177 (E): CB 31.251 31.251 30.846 0.404 RESID 177 (E): H 8.075 8.075 8.820 -0.745 RESID 178 (I): N 124.536 124.536 125.743 -1.207 RESID 178 (I): HA 4.773 4.773 4.895 -0.122 RESID 178 (I): C 174.097 174.097 175.197 -1.100 RESID 178 (I): CA 60.257 60.257 59.856 0.401 RESID 178 (I): CB 39.202 39.202 39.879 -0.677 RESID 178 (I): H 8.388 8.388 8.640 -0.252 RESID 179 (R): N 127.001 127.001 128.243 -1.242 RESID 179 (R): HA 4.888 4.888 4.656 0.232 RESID 179 (R): C 173.066 173.066 174.078 -1.012 RESID 179 (R): CA 53.857 53.857 53.466 0.391 RESID 179 (R): CB 35.040 35.040 34.657 0.383 RESID 179 (R): H 8.859 8.859 8.614 0.245 RESID 180 (D): N 123.986 123.986 120.430 3.556 RESID 180 (D): HA 4.450 4.450 4.711 -0.261 RESID 180 (D): C 176.171 176.171 176.615 -0.444 RESID 180 (D): CA 54.502 54.502 53.742 0.760 RESID 180 (D): CB 43.459 43.459 41.472 1.987 RESID 180 (D): H 8.727 8.727 8.818 -0.091 RESID 181 (A): N 130.994 130.994 129.092 1.902 RESID 181 (A): HA 3.517 3.517 3.968 -0.451 RESID 181 (A): C 175.373 175.373 178.247 -2.874 RESID 181 (A): CA 55.196 55.196 54.072 1.125 RESID 181 (A): CB 18.266 18.266 18.281 -0.015 RESID 181 (A): H 8.741 8.741 8.435 0.306 RESID 182 (L): N 114.377 114.377 117.060 -2.683 RESID 182 (L): HA 4.019 4.019 4.055 -0.036 RESID 182 (L): C 178.118 178.118 178.496 -0.378 RESID 182 (L): CA 56.586 56.586 57.180 -0.594 RESID 182 (L): CB 41.092 41.092 41.584 -0.492 RESID 182 (L): H 8.324 8.324 7.719 0.605 RESID 183 (T): N 107.179 107.179 110.443 -3.264 RESID 183 (T): HA 4.397 4.397 4.328 0.069 RESID 183 (T): C 175.103 175.103 175.770 -0.667 RESID 183 (T): CA 61.290 61.290 62.349 -1.059 RESID 183 (T): CB 71.039 71.039 71.079 -0.040 RESID 183 (T): H 7.582 7.582 7.561 0.021 RESID 184 (G): N 112.846 112.846 112.999 -0.153 RESID 184 (G): C 172.192 172.192 173.694 -1.502 RESID 184 (G): CA 45.794 45.794 45.444 0.350 RESID 184 (G): H 8.382 8.382 8.346 0.036 RESID 185 (E): N 122.081 122.081 118.416 3.665 RESID 185 (E): HA 4.180 4.180 4.472 -0.292 RESID 185 (E): C 174.503 174.503 176.344 -1.841 RESID 185 (E): CA 55.488 55.488 55.576 -0.088 RESID 185 (E): CB 31.102 31.102 30.559 0.543 RESID 185 (E): H 7.937 7.937 7.402 0.535 RESID 186 (L): N 122.997 122.997 117.258 5.739 RESID 186 (L): HA 4.271 4.271 4.480 -0.209 RESID 186 (L): C 175.746 175.746 176.981 -1.235 RESID 186 (L): CA 56.077 56.077 54.457 1.620 RESID 186 (L): CB 41.827 41.827 42.766 -0.939 RESID 186 (L): H 8.615 8.615 8.281 0.334 RESID 187 (F): N 127.401 127.401 117.898 9.503 RESID 187 (F): HA 4.390 4.390 4.494 -0.104 RESID 187 (F): C 173.366 173.366 175.984 -2.618 RESID 187 (F): CA 57.746 57.746 59.404 -1.659 RESID 187 (F): CB 40.835 40.835 39.036 1.799 RESID 187 (F): H 8.798 8.798 8.238 0.560 RESID 188 (R): N 127.470 127.470 121.718 5.752 RESID 188 (R): HA 4.174 4.174 4.364 -0.190 RESID 188 (R): C 173.290 173.290 175.744 -2.454 RESID 188 (R): CA 55.338 55.338 57.117 -1.779 RESID 188 (R): CB 31.080 31.080 30.664 0.416 RESID 188 (R): H 8.019 8.019 7.992 0.027 RESID 189 (Q): N 124.578 124.578 124.080 0.498 RESID 189 (Q): HA 4.071 4.071 4.429 -0.358 RESID 189 (Q): C 173.819 173.819 175.300 -1.481 RESID 189 (Q): CA 55.784 55.784 55.300 0.484 RESID 189 (Q): CB 29.808 29.808 29.931 -0.123 RESID 189 (Q): H 8.174 8.174 8.589 -0.415 N HA C CA CB H RESID 4 (N): 0.829 -0.071 -1.911 0.063 -1.229 -0.090 RESID 5 (L): 0.149 0.004 -1.600 -1.859 0.374 -0.327 RESID 6 (Q): 3.953 0.133 -2.978 -1.301 1.052 -0.581 RESID 7 (R): 2.536 -0.041 -1.730 -0.715 -0.059 -0.250 RESID 8 (D): 2.089 -0.140 -1.817 -1.041 0.022 0.035 RESID 9 (A): 3.344 0.120 -0.202 -0.483 0.088 0.231 RESID 10 (I): 2.428 -0.124 -2.422 -0.497 -0.487 -0.111 RESID 11 (A): 1.727 0.015 -0.460 0.046 -0.076 -0.685 RESID 12 (A): 0.343 0.056 -0.474 -0.261 -0.573 -0.220 RESID 13 (A): 0.848 -0.220 -1.785 -0.454 -0.431 0.089 RESID 14 (I): 6.406 -0.670 -1.362 0.892 0.127 0.076 RESID 15 (D): -0.151 0.086 -0.804 -0.134 -1.317 -0.921 RESID 16 (V): 1.652 -0.248 -0.142 0.132 -0.472 -0.722 RESID 17 (L): 1.637 0.548 3.142 -0.823 -1.009 0.462 RESID 18 (N): 5.894 0.150 -2.411 -0.754 -1.147 0.586 RESID 19 (E): 4.096 0.165 -2.994 -1.309 -0.904 -0.836 RESID 20 (E): -4.281 -0.075 -1.126 0.446 -1.345 -0.607 RESID 21 (R): -0.553 0.108 -0.271 -0.967 1.786 -0.789 RESID 22 (V): -0.406 -0.485 -1.287 1.814 -1.014 -0.736 RESID 23 (I): -6.207 0.157 -1.318 -0.100 1.294 -0.937 RESID 24 (A): -0.129 1.392 -1.053 -2.568 3.308 -0.049 RESID 25 (Y): -8.223 0.095 -4.378 -0.107 -5.662 -0.495 RESID 26 (P): ----- -0.802 -2.505 0.223 -2.340 ----- RESID 27 (T): -7.356 -0.514 -1.880 -0.985 -2.622 -1.585 RESID 28 (E): 0.162 ----- -1.238 5.349 -0.926 1.573 RESID 29 (A): 1.309 0.462 -0.264 0.311 1.595 1.640 RESID 30 (V): -9.763 0.579 1.253 -1.900 1.008 -0.716 RESID 31 (F): -0.156 0.038 -2.631 -0.781 -0.110 0.692 RESID 32 (G): 4.240 ----- -0.469 -2.317 ----- 1.075 RESID 33 (V): -2.372 -0.074 -0.562 0.264 -0.662 -0.147 RESID 34 (G): 0.259 ----- -2.614 1.822 ----- -0.077 RESID 35 (C): -5.498 -0.020 -3.092 -0.861 0.773 -1.533 RESID 36 (D): 0.501 ----- -0.606 -0.394 2.258 0.121 RESID 37 (P): ----- 0.178 -1.673 0.482 0.424 ----- RESID 38 (D): -1.712 0.489 -0.245 -1.047 1.862 -0.639 RESID 39 (S): 1.708 -0.045 -3.031 -2.333 -4.590 -0.537 RESID 40 (E): 9.907 ----- -1.747 -0.170 -0.847 -0.369 RESID 41 (T): 0.835 -0.584 -1.096 1.039 0.294 -0.192 RESID 42 (A): 3.524 -0.297 -2.089 0.459 1.174 0.458 RESID 43 (V): 0.479 0.230 -0.596 0.874 -0.464 0.609 RESID 44 (M): 0.687 0.297 0.938 -1.962 -2.743 0.623 RESID 45 (R): 3.200 0.043 -0.500 0.578 -0.624 -0.294 RESID 46 (L): 5.962 -0.193 -2.202 1.673 -0.674 0.287 RESID 47 (L): 3.528 -0.146 0.237 1.152 -2.076 0.712 RESID 48 (E): 1.434 -0.061 0.266 0.338 -0.478 0.302 RESID 49 (L): 6.364 -0.234 -1.340 0.549 0.703 0.179 RESID 50 (K): -2.727 -0.152 -2.930 -0.911 -1.262 0.062 RESID 51 (Q): 3.931 0.592 -2.327 -0.106 -0.577 0.184 RESID 52 (R): 5.054 0.561 -2.297 -4.703 4.880 -0.201 RESID 53 (P): ----- -0.559 -0.328 -1.975 1.089 ----- RESID 54 (V): 4.721 1.012 -2.395 -2.272 0.699 0.967 RESID 55 (D): -0.021 -0.196 -1.334 -1.121 0.496 -0.036 RESID 56 (K): 2.335 0.080 -0.899 2.106 -0.223 -0.297 RESID 57 (G): -0.549 ----- -3.577 -0.782 ----- -0.954 RESID 58 (L): 0.854 0.160 -2.565 -2.265 5.234 0.423 RESID 59 (I): 4.368 0.205 -0.277 -0.373 -5.636 -0.031 RESID 60 (L): -2.051 0.391 -1.828 -0.570 -0.794 0.036 RESID 61 (I): 2.014 0.127 -2.437 0.192 1.078 0.831 RESID 62 (A): -4.855 0.214 -1.383 0.321 2.180 -0.664 RESID 63 (A): -5.897 -0.776 -0.987 0.612 1.526 -0.678 RESID 64 (N): -5.562 -0.467 -3.065 0.181 -0.131 -0.609 RESID 65 (Y): 0.692 -0.509 -1.434 -0.626 0.772 0.166 RESID 66 (E): 2.310 -0.596 0.178 0.881 -0.566 -0.088 RESID 67 (Q): 2.190 -0.457 -1.126 1.574 0.488 -0.033 RESID 68 (L): -3.877 -0.396 -2.495 -0.331 1.456 -0.807 RESID 69 (K): 0.177 ----- -3.261 1.267 -1.822 -0.799 RESID 70 (P): ----- -0.487 -0.544 1.550 -0.943 ----- RESID 71 (Y): -6.648 -0.569 -0.208 0.115 0.292 0.170 RESID 72 (I): -4.777 0.674 -2.926 -0.156 0.694 -0.020 RESID 73 (D): -2.361 0.426 -3.562 -2.484 -0.292 -0.126 RESID 74 (D): 3.865 0.201 1.919 -2.194 0.989 -0.446 RESID 75 (T): 0.812 -0.273 -1.537 0.654 0.874 0.778 RESID 76 (M): 4.229 -0.010 -0.794 0.010 -4.150 1.076 RESID 77 (L): 0.527 0.107 1.263 0.066 -0.146 -0.260 RESID 78 (T): -1.657 -0.100 -0.223 -0.203 0.410 1.111 RESID 79 (D): -1.688 -0.055 -0.524 -0.352 -1.182 -0.002 RESID 80 (V): 1.375 -0.094 -0.085 0.304 -0.119 0.345 RESID 81 (Q): 3.459 -0.212 -0.181 -0.279 0.701 -0.890 RESID 82 (R): 1.377 -0.659 -3.047 1.879 0.813 0.431 RESID 83 (E): -0.088 0.049 -1.009 -0.322 -0.426 -0.209 RESID 84 (T): 1.401 -0.366 -2.510 -1.096 -0.312 -0.619 RESID 85 (I): 2.778 -1.158 -1.277 -0.966 -0.067 -1.250 RESID 86 (F): -2.762 -0.198 0.539 -1.162 -3.176 -0.213 RESID 87 (S): 1.626 0.036 -0.525 0.785 -0.763 -0.602 RESID 88 (R): -0.275 -0.124 -1.998 0.428 0.234 -0.056 RESID 89 (W): -1.563 1.007 -1.121 -6.250 5.262 -0.257 RESID 90 (P): ----- 0.046 -0.906 -2.577 1.606 ----- RESID 91 (G): 8.109 ----- -1.384 1.620 ----- 1.501 RESID 92 (P): ----- 0.064 -2.037 -0.395 -3.182 ----- RESID 93 (V): 8.009 0.169 -2.009 2.482 0.073 1.580 RESID 94 (T): 7.494 0.247 -1.420 -1.082 0.471 0.333 RESID 95 (F): -0.169 0.558 -1.190 0.122 2.114 1.546 RESID 96 (V): 0.036 0.049 -0.629 -0.243 0.709 0.374 RESID 97 (F): 4.492 -0.003 -2.948 -0.504 2.396 0.495 RESID 98 (P): ----- -0.845 -3.056 1.307 2.010 ----- RESID 99 (A): -1.810 1.135 -2.637 -2.394 1.683 0.556 RESID 100 (P): ----- ----- 0.319 -1.181 0.273 ----- RESID 101 (A): -1.429 -0.492 -1.335 2.586 -0.348 0.710 RESID 102 (T): 23.822 -0.201 0.094 -2.533 -0.318 -0.999 RESID 103 (T): 13.707 -0.138 -2.388 0.080 -0.133 0.100 RESID 104 (P): ----- ----- 0.598 0.500 -1.152 ----- RESID 105 (R): 8.762 0.478 1.586 -1.167 0.090 1.067 RESID 106 (W): -3.788 -0.176 -2.308 1.043 -3.072 -0.834 RESID 107 (L): 4.433 0.093 -1.180 -3.440 4.444 -0.072 RESID 108 (T): -3.547 -0.367 3.687 1.060 -2.742 -0.033 RESID 109 (G): 4.215 ----- 0.637 -0.265 ----- -0.459 RESID 110 (R): 5.799 -0.273 -1.901 0.404 -1.242 0.799 RESID 111 (F): 2.463 0.233 -1.407 -2.193 0.998 -0.969 RESID 112 (D): 6.334 0.455 0.059 -1.006 -0.477 0.071 RESID 113 (S): 0.385 -0.394 -2.070 -0.427 0.517 -0.845 RESID 114 (L): 8.984 -0.251 -3.529 -0.013 3.306 0.867 RESID 115 (A): 10.090 0.272 -2.144 -1.263 0.931 -0.041 RESID 116 (V): -7.474 0.831 -0.156 -1.860 0.184 1.110 RESID 117 (R): -0.216 0.155 -1.816 2.528 2.356 0.017 RESID 118 (V): ----- -1.433 -2.211 0.039 -3.462 ----- RESID 119 (T): -0.129 -0.259 -2.868 -0.612 -1.570 -1.415 RESID 120 (D): -4.698 -0.504 1.413 -2.812 0.109 -0.215 RESID 121 (H): 9.213 ----- 0.303 0.355 1.077 0.243 RESID 122 (P): ----- -0.833 -4.255 3.427 -0.877 ----- RESID 123 (L): 3.702 0.038 -1.845 1.138 0.554 0.280 RESID 124 (V): 3.461 -0.503 -0.851 0.741 -0.439 -0.286 RESID 125 (V): 2.420 -0.517 -1.698 1.471 1.928 1.157 RESID 126 (A): -1.088 0.080 -0.398 0.252 -0.278 -0.854 RESID 127 (L): 4.231 -0.249 -2.100 1.130 0.393 0.906 RESID 128 (C): 0.385 -0.221 0.316 2.623 0.180 0.158 RESID 129 (Q): 1.374 -0.270 -1.311 0.883 0.881 -0.086 RESID 130 (A): 0.341 -0.026 -1.707 0.004 0.660 0.061 RESID 131 (Y): 0.938 0.225 -1.773 -2.168 0.528 1.097 RESID 132 (G): 0.657 ----- -2.522 -0.416 ----- -0.126 RESID 133 (K): 2.082 -0.194 -4.820 1.429 -1.589 0.014 RESID 134 (P): ----- 0.465 -4.095 -1.464 1.535 ----- RESID 135 (L): -7.029 -0.207 1.775 -0.625 -0.479 -0.368 RESID 136 (V): -2.369 0.299 0.087 1.067 0.062 -0.991 RESID 137 (S): 2.689 -0.375 -1.507 1.993 0.478 0.467 RESID 138 (T): 3.539 0.027 -2.589 -0.812 -2.317 -0.664 RESID 139 (S): ----- -0.332 -0.874 0.748 -0.024 ----- RESID 140 (A): 0.516 0.124 -5.770 -3.065 -2.512 0.193 RESID 141 (N): 5.989 0.362 -1.689 1.050 2.023 -0.382 RESID 142 (L): 4.626 -0.541 -0.657 0.196 -2.315 0.493 RESID 143 (S): 0.052 -0.076 0.477 -0.607 -0.324 0.190 RESID 144 (G): 9.606 ----- -1.099 0.556 ----- 0.666 RESID 145 (L): 0.729 -0.045 -1.934 0.733 -2.717 0.199 RESID 147 (P): ----- ----- -0.869 0.313 -0.152 ----- RESID 148 (C): 4.173 -0.265 -1.157 3.142 4.333 -0.136 RESID 149 (R): 0.339 0.441 -1.463 -1.062 2.064 1.585 RESID 150 (T): 0.882 1.398 -1.776 -0.912 1.481 0.035 RESID 151 (V): 4.386 ----- -1.206 0.464 0.510 0.069 RESID 152 (D): 1.920 -0.036 0.286 0.757 -0.426 0.109 RESID 153 (E): 2.124 -0.065 -1.246 0.563 -0.168 -0.336 RESID 154 (V): 1.653 0.135 -0.693 0.615 -0.879 -0.290 RESID 155 (R): 0.157 -0.463 -0.717 -0.352 0.034 0.304 RESID 156 (A): 2.311 -0.163 -1.633 0.791 -0.152 -0.171 RESID 157 (Q): 0.358 -0.126 -0.914 1.385 0.484 -0.451 RESID 158 (F): 0.961 -0.745 -0.630 0.118 -2.463 0.260 RESID 159 (G): 3.848 ----- -1.483 -0.495 ----- -0.667 RESID 160 (A): -0.301 -0.309 -1.217 0.995 -0.667 0.574 RESID 161 (A): 1.389 0.382 -0.359 -1.784 0.493 -0.180 RESID 162 (F): 13.823 -0.235 -1.496 -1.305 1.494 -0.285 RESID 163 (P): ----- -0.232 -1.976 -0.091 1.104 ----- RESID 164 (V): 12.059 0.545 -1.113 -0.742 -0.164 0.352 RESID 165 (V): 13.445 -0.121 -2.519 0.137 2.233 0.405 RESID 166 (P): ----- -0.145 -2.501 -1.335 -0.175 ----- RESID 167 (G): -2.792 ----- -2.365 -0.820 ----- -1.058 RESID 168 (E): 0.616 0.014 1.410 -1.417 0.611 -0.050 RESID 169 (T): -3.585 -0.239 -1.949 0.668 -0.230 0.239 RESID 170 (G): -2.426 ----- -1.402 0.486 ----- 0.024 RESID 171 (G): 0.100 ----- -1.564 1.065 ----- -0.513 RESID 172 (R): 2.057 0.123 -1.789 -1.051 0.209 -0.291 RESID 173 (L): 4.586 -0.014 -1.702 0.757 0.587 0.805 RESID 174 (N): 1.174 0.232 -3.200 -0.978 0.570 -0.496 RESID 175 (P): ----- 0.848 -1.690 -1.896 0.116 ----- RESID 176 (S): 6.993 -0.434 0.135 1.611 -1.162 0.652 RESID 177 (E): 1.007 -0.136 -1.365 0.343 0.404 -0.745 RESID 178 (I): -1.207 -0.122 -1.100 0.401 -0.677 -0.252 RESID 179 (R): -1.242 0.232 -1.012 0.391 0.383 0.245 RESID 180 (D): 3.556 -0.261 -0.444 0.760 1.987 -0.091 RESID 181 (A): 1.902 -0.451 -2.874 1.125 -0.015 0.306 RESID 182 (L): -2.683 -0.036 -0.378 -0.594 -0.492 0.605 RESID 183 (T): -3.264 0.069 -0.667 -1.059 -0.040 0.021 RESID 184 (G): -0.153 ----- -1.502 0.350 ----- 0.036 RESID 185 (E): 3.665 -0.292 -1.841 -0.088 0.543 0.535 RESID 186 (L): 5.739 -0.209 -1.235 1.620 -0.939 0.334 RESID 187 (F): 9.503 -0.104 -2.618 -1.659 1.799 0.560 RESID 188 (R): 5.752 -0.190 -2.454 -1.779 0.416 0.027 RESID 189 (Q): 0.498 -0.358 -1.481 0.484 -0.123 -0.415 DATA CS_STAT_INFO N RMS: 4.744 ppm Count: 168 Average Difference: -1.614 +/- 4.474 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 186 Average Difference: 0.026 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.879 ppm Count: 186 Average Difference: 1.322 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 186 Average Difference: 0.149 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.674 ppm Count: 174 Average Difference: -0.034 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 168 Average Difference: -0.006 +/- 0.637 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.375 0.248 RESID 3 (N): C 174.127 174.127 175.075 -0.948 RESID 3 (N): CA 53.199 53.199 53.602 -0.403 RESID 3 (N): CB 38.892 38.892 37.652 1.240 RESID 4 (N): N 121.054 121.054 117.908 3.146 RESID 4 (N): HA 4.636 4.636 4.480 0.156 RESID 4 (N): C 173.961 173.961 176.751 -2.790 RESID 4 (N): CA 54.075 54.075 55.316 -1.241 RESID 4 (N): CB 38.287 38.287 38.260 0.027 RESID 4 (N): H 8.567 8.567 8.626 -0.059 RESID 5 (L): N 123.529 123.529 121.073 2.456 RESID 5 (L): HA 4.151 4.151 4.127 0.024 RESID 5 (L): C 177.157 177.157 179.221 -2.064 RESID 5 (L): CA 56.708 56.708 58.393 -1.685 RESID 5 (L): CB 41.788 41.788 41.320 0.468 RESID 5 (L): H 8.084 8.084 8.134 -0.050 RESID 6 (Q): N 122.323 122.323 118.684 3.639 RESID 6 (Q): HA 4.062 4.062 3.917 0.145 RESID 6 (Q): C 175.439 175.439 178.181 -2.742 RESID 6 (Q): CA 57.994 57.994 59.438 -1.444 RESID 6 (Q): CB 28.954 28.954 28.374 0.580 RESID 6 (Q): H 8.310 8.310 8.642 -0.332 RESID 7 (R): N 122.314 122.314 119.909 2.405 RESID 7 (R): HA 4.023 4.023 4.008 0.015 RESID 7 (R): C 177.094 177.094 178.576 -1.482 RESID 7 (R): CA 58.748 58.748 59.709 -0.961 RESID 7 (R): CB 29.783 29.783 30.139 -0.356 RESID 7 (R): H 8.164 8.164 8.108 0.056 RESID 8 (D): N 122.398 122.398 119.960 2.438 RESID 8 (D): HA 4.420 4.420 4.522 -0.102 RESID 8 (D): C 176.645 176.645 178.542 -1.897 RESID 8 (D): CA 56.286 56.286 57.431 -1.145 RESID 8 (D): CB 40.228 40.228 40.212 0.016 RESID 8 (D): H 8.330 8.330 8.387 -0.057 RESID 9 (A): N 126.091 126.091 123.009 3.082 RESID 9 (A): HA 4.161 4.161 4.011 0.150 RESID 9 (A): C 179.393 179.393 179.582 -0.189 RESID 9 (A): CA 54.876 54.876 55.456 -0.580 RESID 9 (A): CB 18.839 18.839 18.664 0.175 RESID 9 (A): H 8.191 8.191 7.922 0.269 RESID 10 (I): N 121.817 121.817 119.154 2.663 RESID 10 (I): HA 3.525 3.525 3.639 -0.114 RESID 10 (I): C 175.414 175.414 177.854 -2.440 RESID 10 (I): CA 64.916 64.916 65.420 -0.504 RESID 10 (I): CB 37.411 37.411 37.904 -0.493 RESID 10 (I): H 8.177 8.177 8.005 0.172 RESID 11 (A): N 123.770 123.770 122.484 1.286 RESID 11 (A): HA 3.946 3.946 3.993 -0.047 RESID 11 (A): C 178.972 178.972 179.232 -0.260 RESID 11 (A): CA 55.432 55.432 55.194 0.238 RESID 11 (A): CB 17.861 17.861 18.183 -0.322 RESID 11 (A): H 7.906 7.906 8.438 -0.532 RESID 12 (A): N 120.766 120.766 120.996 -0.230 RESID 12 (A): HA 4.081 4.081 4.009 0.072 RESID 12 (A): C 178.989 178.989 179.215 -0.226 RESID 12 (A): CA 54.654 54.654 54.903 -0.249 RESID 12 (A): CB 17.682 17.682 18.480 -0.798 RESID 12 (A): H 7.922 7.922 8.256 -0.334 RESID 13 (A): N 123.093 123.093 121.925 1.168 RESID 13 (A): HA 3.783 3.783 3.997 -0.214 RESID 13 (A): C 177.735 177.735 179.654 -1.919 RESID 13 (A): CA 54.752 54.752 55.187 -0.435 RESID 13 (A): CB 18.359 18.359 18.526 -0.167 RESID 13 (A): H 7.793 7.793 7.893 -0.100 RESID 14 (I): N 120.835 120.835 114.665 6.170 RESID 14 (I): HA 3.094 3.094 3.751 -0.657 RESID 14 (I): C 176.036 176.036 177.439 -1.403 RESID 14 (I): CA 65.331 65.331 64.820 0.511 RESID 14 (I): CB 37.710 37.710 37.523 0.187 RESID 14 (I): H 8.101 8.101 8.107 -0.006 RESID 15 (D): N 121.557 121.557 122.009 -0.452 RESID 15 (D): HA 4.379 4.379 4.364 0.015 RESID 15 (D): C 177.414 177.414 178.905 -1.491 RESID 15 (D): CA 57.885 57.885 57.773 0.112 RESID 15 (D): CB 39.705 39.705 40.355 -0.649 RESID 15 (D): H 7.456 7.456 8.293 -0.837 RESID 16 (V): N 121.544 121.544 119.980 1.564 RESID 16 (V): HA 3.454 3.454 3.620 -0.166 RESID 16 (V): C 178.087 178.087 178.398 -0.311 RESID 16 (V): CA 66.500 66.500 66.120 0.380 RESID 16 (V): CB 31.134 31.134 31.748 -0.614 RESID 16 (V): H 7.146 7.146 7.880 -0.734 RESID 17 (L): N 123.377 123.377 120.619 2.758 RESID 17 (L): HA 4.511 4.511 3.997 0.514 RESID 17 (L): C 181.580 181.580 177.952 3.628 RESID 17 (L): CA 57.454 57.454 57.908 -0.454 RESID 17 (L): CB 40.991 40.991 42.010 -1.018 RESID 17 (L): H 8.503 8.503 7.910 0.593 RESID 18 (N): N 121.118 121.118 115.691 5.427 RESID 18 (N): HA 4.723 4.723 4.690 0.033 RESID 18 (N): C 174.689 174.689 176.820 -2.131 RESID 18 (N): CA 54.922 54.922 54.971 -0.049 RESID 18 (N): CB 38.039 38.039 38.956 -0.917 RESID 18 (N): H 8.773 8.773 8.032 0.741 RESID 19 (E): N 122.095 122.095 118.315 3.780 RESID 19 (E): HA 4.414 4.414 4.200 0.214 RESID 19 (E): C 173.511 173.511 176.060 -2.549 RESID 19 (E): CA 56.045 56.045 57.087 -1.042 RESID 19 (E): CB 29.558 29.558 30.464 -0.906 RESID 19 (E): H 7.585 7.585 8.463 -0.878 RESID 20 (E): N 112.784 112.784 116.858 -4.074 RESID 20 (E): HA 3.921 3.921 4.011 -0.090 RESID 20 (E): C 173.674 173.674 174.745 -1.071 RESID 20 (E): CA 57.588 57.588 57.212 0.376 RESID 20 (E): CB 26.401 26.401 27.952 -1.551 RESID 20 (E): H 7.981 7.981 8.530 -0.549 RESID 21 (R): N 117.844 117.844 119.074 -1.230 RESID 21 (R): HA 4.602 4.602 4.555 0.047 RESID 21 (R): C 172.958 172.958 173.374 -0.416 RESID 21 (R): CA 54.453 54.453 55.400 -0.947 RESID 21 (R): CB 33.313 33.313 31.753 1.560 RESID 21 (R): H 6.939 6.939 7.802 -0.863 RESID 22 (V): N 119.997 119.997 119.871 0.126 RESID 22 (V): HA 4.358 4.358 4.849 -0.491 RESID 22 (V): C 173.302 173.302 174.971 -1.669 RESID 22 (V): CA 61.144 61.144 60.139 1.004 RESID 22 (V): CB 33.697 33.697 33.931 -0.234 RESID 22 (V): H 7.306 7.306 8.092 -0.786 RESID 23 (I): N 116.971 116.971 121.821 -4.850 RESID 23 (I): HA 4.782 4.782 4.752 0.030 RESID 23 (I): C 172.762 172.762 174.344 -1.582 RESID 23 (I): CA 58.765 58.765 58.818 -0.053 RESID 23 (I): CB 42.618 42.618 41.503 1.115 RESID 23 (I): H 8.115 8.115 8.849 -0.734 RESID 24 (A): N 123.094 123.094 122.930 0.164 RESID 24 (A): HA 5.851 5.851 4.435 1.416 RESID 24 (A): C 175.197 175.197 176.266 -1.069 RESID 24 (A): CA 49.902 49.902 52.307 -2.405 RESID 24 (A): CB 22.442 22.442 19.126 3.316 RESID 24 (A): H 8.439 8.439 8.597 -0.158 RESID 25 (Y): N 117.844 117.844 126.488 -8.644 RESID 25 (Y): HA 5.044 5.044 4.854 0.190 RESID 25 (Y): C 168.534 168.534 173.108 -4.574 RESID 25 (Y): CA 54.646 54.646 54.582 0.064 RESID 25 (Y): CB 36.141 36.141 41.604 -5.463 RESID 25 (Y): H 8.491 8.491 8.616 -0.124 RESID 26 (P): HA 3.588 3.588 4.472 -0.884 RESID 26 (P): C 172.404 172.404 174.919 -2.515 RESID 26 (P): CA 62.435 62.435 62.140 0.295 RESID 26 (P): CB 30.815 30.815 33.177 -2.362 RESID 27 (T): N 106.959 106.959 117.120 -10.161 RESID 27 (T): HA 3.892 3.892 4.309 -0.417 RESID 27 (T): C 172.016 172.016 174.333 -2.317 RESID 27 (T): CA 60.004 60.004 60.645 -0.640 RESID 27 (T): CB 69.546 69.546 71.557 -2.011 RESID 27 (T): H 6.124 6.124 7.843 -1.719 RESID 28 (E): N 122.315 122.315 125.051 -2.736 RESID 28 (E): C 174.617 174.617 175.260 -0.643 RESID 28 (E): CA 62.740 62.740 57.444 5.296 RESID 28 (E): CB 28.441 28.441 28.175 0.265 RESID 28 (E): H 10.237 10.237 8.805 1.432 RESID 29 (A): N 119.826 119.826 119.634 0.192 RESID 29 (A): HA 4.820 4.820 4.298 0.522 RESID 29 (A): C 175.465 175.465 175.387 0.078 RESID 29 (A): CA 52.585 52.585 52.278 0.307 RESID 29 (A): CB 22.223 22.223 20.413 1.810 RESID 29 (A): H 8.934 8.934 7.084 1.850 RESID 30 (V): N 109.492 109.492 118.576 -9.084 RESID 30 (V): HA 4.793 4.793 4.325 0.468 RESID 30 (V): C 175.765 175.765 174.310 1.455 RESID 30 (V): CA 58.590 58.590 60.578 -1.988 RESID 30 (V): CB 35.927 35.927 32.761 3.166 RESID 30 (V): H 7.409 7.409 7.715 -0.306 RESID 31 (F): N 124.493 124.493 124.538 -0.045 RESID 31 (F): HA 4.250 4.250 4.456 -0.206 RESID 31 (F): C 173.267 173.267 176.539 -3.272 RESID 31 (F): CA 59.713 59.713 59.674 0.039 RESID 31 (F): CB 39.198 39.198 39.579 -0.381 RESID 31 (F): H 9.269 9.269 8.790 0.479 RESID 32 (G): N 111.549 111.549 108.084 3.465 RESID 32 (G): C 171.892 171.892 172.648 -0.756 RESID 32 (G): CA 42.889 42.889 45.162 -2.273 RESID 32 (G): H 9.239 9.239 8.140 1.099 RESID 33 (V): N 112.436 112.436 114.874 -2.438 RESID 33 (V): HA 5.368 5.368 5.405 -0.037 RESID 33 (V): C 173.984 173.984 174.169 -0.185 RESID 33 (V): CA 58.888 58.888 58.492 0.397 RESID 33 (V): CB 34.559 34.559 35.312 -0.753 RESID 33 (V): H 8.642 8.642 8.749 -0.107 RESID 34 (G): N 106.139 106.139 106.110 0.029 RESID 34 (G): C 169.405 169.405 171.978 -2.573 RESID 34 (G): CA 46.446 46.446 44.952 1.494 RESID 34 (G): H 8.770 8.770 8.922 -0.152 RESID 35 (C): N 111.171 111.171 116.523 -5.352 RESID 35 (C): HA 4.732 4.732 4.745 -0.013 RESID 35 (C): C 169.522 169.522 172.503 -2.981 RESID 35 (C): CA 55.449 55.449 56.890 -1.441 RESID 35 (C): CB 31.276 31.276 30.034 1.242 RESID 35 (C): H 6.970 6.970 8.478 -1.508 RESID 36 (D): N 122.294 122.294 120.954 1.340 RESID 36 (D): C 173.912 173.912 175.378 -1.466 RESID 36 (D): CA 51.711 51.711 50.916 0.795 RESID 36 (D): CB 42.608 42.608 41.088 1.520 RESID 36 (D): H 8.649 8.649 8.588 0.061 RESID 37 (P): HA 4.448 4.448 4.113 0.335 RESID 37 (P): C 175.124 175.124 177.621 -2.497 RESID 37 (P): CA 64.167 64.167 64.860 -0.693 RESID 37 (P): CB 32.747 32.747 32.074 0.673 RESID 38 (D): N 115.438 115.438 120.572 -5.134 RESID 38 (D): HA 4.875 4.875 4.664 0.211 RESID 38 (D): C 174.513 174.513 174.989 -0.476 RESID 38 (D): CA 54.803 54.803 54.169 0.634 RESID 38 (D): CB 41.797 41.797 39.483 2.314 RESID 38 (D): H 8.264 8.264 8.165 0.099 RESID 39 (S): N 116.126 116.126 116.393 -0.267 RESID 39 (S): HA 4.644 4.644 4.795 -0.151 RESID 39 (S): C 171.643 171.643 174.083 -2.440 RESID 39 (S): CA 55.128 55.128 57.674 -2.546 RESID 39 (S): CB 62.124 62.124 66.142 -4.018 RESID 39 (S): H 7.183 7.183 8.135 -0.952 RESID 40 (E): N 133.762 133.762 123.810 9.952 RESID 40 (E): C 176.461 176.461 178.053 -1.592 RESID 40 (E): CA 59.315 59.315 58.884 0.431 RESID 40 (E): CB 28.593 28.593 29.690 -1.097 RESID 40 (E): H 8.418 8.418 8.825 -0.407 RESID 41 (T): N 115.160 115.160 114.675 0.485 RESID 41 (T): HA 3.485 3.485 4.069 -0.584 RESID 41 (T): C 174.834 174.834 175.897 -1.063 RESID 41 (T): CA 66.112 66.112 65.844 0.268 RESID 41 (T): CB 68.691 68.691 68.246 0.445 RESID 41 (T): H 7.809 7.809 8.087 -0.278 RESID 42 (A): N 127.352 127.352 123.680 3.672 RESID 42 (A): HA 3.811 3.811 4.100 -0.289 RESID 42 (A): C 177.238 177.238 179.522 -2.284 RESID 42 (A): CA 55.584 55.584 55.290 0.294 RESID 42 (A): CB 19.041 19.041 17.742 1.299 RESID 42 (A): H 8.513 8.513 7.597 0.916 RESID 43 (V): N 119.488 119.488 118.904 0.584 RESID 43 (V): HA 3.947 3.947 3.692 0.255 RESID 43 (V): C 177.114 177.114 177.464 -0.350 RESID 43 (V): CA 66.748 66.748 65.699 1.049 RESID 43 (V): CB 30.928 30.928 31.404 -0.476 RESID 43 (V): H 8.072 8.072 7.690 0.382 RESID 44 (M): N 119.188 119.188 118.563 0.625 RESID 44 (M): HA 4.343 4.343 4.030 0.313 RESID 44 (M): C 179.321 179.321 178.451 0.870 RESID 44 (M): CA 57.535 57.535 59.441 -1.906 RESID 44 (M): CB 29.601 29.601 32.344 -2.744 RESID 44 (M): H 8.632 8.632 7.971 0.661 RESID 45 (R): N 123.343 123.343 120.195 3.148 RESID 45 (R): HA 4.085 4.085 4.043 0.042 RESID 45 (R): C 178.077 178.077 178.704 -0.627 RESID 45 (R): CA 59.984 59.984 59.429 0.555 RESID 45 (R): CB 29.426 29.426 30.087 -0.661 RESID 45 (R): H 7.895 7.895 8.379 -0.484 RESID 46 (L): N 126.501 126.501 120.261 6.240 RESID 46 (L): HA 3.878 3.878 4.072 -0.194 RESID 46 (L): C 176.844 176.844 178.963 -2.119 RESID 46 (L): CA 59.415 59.415 57.674 1.741 RESID 46 (L): CB 41.523 41.523 42.204 -0.681 RESID 46 (L): H 8.337 8.337 7.854 0.483 RESID 47 (L): N 121.230 121.230 118.273 2.957 RESID 47 (L): HA 3.872 3.872 3.935 -0.063 RESID 47 (L): C 178.703 178.703 178.645 0.058 RESID 47 (L): CA 58.419 58.419 57.702 0.717 RESID 47 (L): CB 39.694 39.694 41.443 -1.749 RESID 47 (L): H 9.058 9.058 8.123 0.935 RESID 48 (E): N 121.525 121.525 119.947 1.578 RESID 48 (E): HA 4.068 4.068 4.077 -0.009 RESID 48 (E): C 178.367 178.367 178.269 0.098 RESID 48 (E): CA 59.087 59.087 58.908 0.179 RESID 48 (E): CB 29.436 29.436 29.956 -0.520 RESID 48 (E): H 8.227 8.227 8.017 0.210 RESID 49 (L): N 123.333 123.333 117.510 5.823 RESID 49 (L): HA 4.116 4.116 4.323 -0.207 RESID 49 (L): C 177.466 177.466 178.573 -1.107 RESID 49 (L): CA 57.929 57.929 56.840 1.089 RESID 49 (L): CB 42.643 42.643 42.296 0.347 RESID 49 (L): H 7.939 7.939 7.825 0.114 RESID 50 (K): N 114.639 114.639 117.308 -2.669 RESID 50 (K): HA 4.051 4.051 4.195 -0.144 RESID 50 (K): C 173.967 173.967 176.844 -2.877 RESID 50 (K): CA 55.960 55.960 56.716 -0.756 RESID 50 (K): CB 31.615 31.615 32.941 -1.326 RESID 50 (K): H 7.746 7.746 8.122 -0.376 RESID 51 (Q): N 120.082 120.082 118.668 1.414 RESID 51 (Q): HA 4.579 4.579 3.986 0.593 RESID 51 (Q): C 173.267 173.267 175.178 -1.911 RESID 51 (Q): CA 56.828 56.828 57.110 -0.282 RESID 51 (Q): CB 26.439 26.439 27.836 -1.397 RESID 51 (Q): H 8.057 8.057 7.962 0.096 RESID 52 (R): N 123.269 123.269 120.470 2.799 RESID 52 (R): HA 4.951 4.951 4.309 0.642 RESID 52 (R): C 172.109 172.109 174.501 -2.392 RESID 52 (R): CA 52.358 52.358 57.010 -4.652 RESID 52 (R): CB 34.449 34.449 29.400 5.049 RESID 52 (R): H 8.146 8.146 8.419 -0.273 RESID 53 (P): HA 3.942 3.942 4.418 -0.476 RESID 53 (P): C 177.456 177.456 177.791 -0.335 RESID 53 (P): CA 62.416 62.416 65.007 -2.591 RESID 53 (P): CB 32.547 32.547 31.434 1.113 RESID 54 (V): N 125.681 125.681 119.169 6.512 RESID 54 (V): HA 4.732 4.732 3.624 1.108 RESID 54 (V): C 174.627 174.627 177.222 -2.595 RESID 54 (V): CA 63.252 63.252 66.140 -2.888 RESID 54 (V): CB 32.246 32.246 32.224 0.022 RESID 54 (V): H 8.871 8.871 7.877 0.994 RESID 55 (D): N 117.827 117.827 117.318 0.509 RESID 55 (D): HA 4.257 4.257 4.613 -0.356 RESID 55 (D): C 176.255 176.255 178.499 -2.244 RESID 55 (D): CA 55.477 55.477 56.489 -1.012 RESID 55 (D): CB 41.176 41.176 40.801 0.374 RESID 55 (D): H 8.063 8.063 7.692 0.371 RESID 56 (K): N 119.330 119.330 118.242 1.088 RESID 56 (K): HA 4.261 4.261 4.095 0.166 RESID 56 (K): C 176.149 176.149 177.343 -1.194 RESID 56 (K): CA 59.494 59.494 56.863 2.631 RESID 56 (K): CB 32.755 32.755 32.967 -0.212 RESID 56 (K): H 7.071 7.071 7.947 -0.876 RESID 57 (G): N 107.729 107.729 108.210 -0.481 RESID 57 (G): C 170.742 170.742 174.435 -3.693 RESID 57 (G): CA 43.946 43.946 44.765 -0.819 RESID 57 (G): H 7.078 7.078 8.054 -0.976 RESID 58 (L): N 121.988 121.988 121.118 0.870 RESID 58 (L): HA 4.798 4.798 4.465 0.333 RESID 58 (L): C 173.446 173.446 176.216 -2.770 RESID 58 (L): CA 53.591 53.591 55.528 -1.937 RESID 58 (L): CB 47.742 47.742 42.482 5.260 RESID 58 (L): H 8.558 8.558 8.036 0.522 RESID 59 (I): N 121.051 121.051 117.837 3.214 RESID 59 (I): HA 4.754 4.754 4.473 0.281 RESID 59 (I): C 175.134 175.134 175.194 -0.060 RESID 59 (I): CA 59.809 59.809 60.283 -0.474 RESID 59 (I): CB 33.350 33.350 39.940 -6.590 RESID 59 (I): H 7.588 7.588 7.738 -0.150 RESID 60 (L): N 123.383 123.383 124.207 -0.824 RESID 60 (L): HA 5.149 5.149 4.692 0.457 RESID 60 (L): C 173.283 173.283 175.114 -1.831 RESID 60 (L): CA 53.068 53.068 53.638 -0.570 RESID 60 (L): CB 44.011 44.011 44.834 -0.823 RESID 60 (L): H 8.085 8.085 8.143 -0.058 RESID 61 (I): N 124.485 124.485 122.008 2.477 RESID 61 (I): HA 5.325 5.325 5.213 0.112 RESID 61 (I): C 171.260 171.260 173.747 -2.487 RESID 61 (I): CA 58.623 58.623 58.419 0.204 RESID 61 (I): CB 43.049 43.049 41.995 1.054 RESID 61 (I): H 9.220 9.220 8.294 0.926 RESID 62 (A): N 125.122 125.122 129.980 -4.858 RESID 62 (A): HA 5.169 5.169 4.798 0.371 RESID 62 (A): C 174.244 174.244 175.567 -1.323 RESID 62 (A): CA 50.801 50.801 50.280 0.521 RESID 62 (A): CB 24.610 24.610 21.919 2.692 RESID 62 (A): H 8.150 8.150 8.857 -0.707 RESID 63 (A): N 118.365 118.365 121.753 -3.388 RESID 63 (A): HA 4.133 4.133 4.779 -0.646 RESID 63 (A): C 175.974 175.974 176.430 -0.456 RESID 63 (A): CA 52.642 52.642 52.005 0.637 RESID 63 (A): CB 21.447 21.447 20.257 1.190 RESID 63 (A): H 7.854 7.854 8.610 -0.756 RESID 64 (N): N 109.697 109.697 115.124 -5.427 RESID 64 (N): HA 4.410 4.410 4.685 -0.275 RESID 64 (N): C 172.472 172.472 175.246 -2.774 RESID 64 (N): CA 52.031 52.031 51.775 0.256 RESID 64 (N): CB 39.882 39.882 39.962 -0.079 RESID 64 (N): H 7.219 7.219 8.027 -0.808 RESID 65 (Y): N 122.161 122.161 122.214 -0.053 RESID 65 (Y): HA 3.796 3.796 4.244 -0.448 RESID 65 (Y): C 175.528 175.528 176.901 -1.373 RESID 65 (Y): CA 60.665 60.665 61.212 -0.547 RESID 65 (Y): CB 39.017 39.017 38.162 0.855 RESID 65 (Y): H 9.144 9.144 8.762 0.382 RESID 66 (E): N 119.993 119.993 117.864 2.129 RESID 66 (E): HA 3.550 3.550 4.105 -0.555 RESID 66 (E): C 177.870 177.870 177.630 0.240 RESID 66 (E): CA 60.267 60.267 59.310 0.957 RESID 66 (E): CB 28.180 28.180 28.755 -0.575 RESID 66 (E): H 8.524 8.524 8.580 -0.056 RESID 67 (Q): N 116.225 116.225 114.029 2.196 RESID 67 (Q): HA 3.968 3.968 4.364 -0.396 RESID 67 (Q): C 175.787 175.787 176.874 -1.087 RESID 67 (Q): CA 58.235 58.235 56.581 1.654 RESID 67 (Q): CB 29.709 29.709 29.234 0.475 RESID 67 (Q): H 7.584 7.584 7.645 -0.061 RESID 68 (L): N 116.389 116.389 120.134 -3.745 RESID 68 (L): HA 4.039 4.039 4.446 -0.407 RESID 68 (L): C 175.857 175.857 178.104 -2.247 RESID 68 (L): CA 55.366 55.366 55.609 -0.243 RESID 68 (L): CB 43.215 43.215 41.648 1.567 RESID 68 (L): H 7.078 7.078 7.928 -0.850 RESID 69 (K): N 120.060 120.060 120.119 -0.059 RESID 69 (K): C 172.917 172.917 176.325 -3.408 RESID 69 (K): CA 60.864 60.864 59.337 1.527 RESID 69 (K): CB 30.362 30.362 32.225 -1.863 RESID 69 (K): H 7.033 7.033 8.007 -0.974 RESID 70 (P): HA 4.057 4.057 4.482 -0.425 RESID 70 (P): C 175.731 175.731 176.260 -0.529 RESID 70 (P): CA 64.923 64.923 63.124 1.799 RESID 70 (P): CB 31.155 31.155 32.301 -1.146 RESID 71 (Y): N 113.647 113.647 119.150 -5.503 RESID 71 (Y): HA 3.981 3.981 4.529 -0.548 RESID 71 (Y): C 173.808 173.808 174.048 -0.240 RESID 71 (Y): CA 58.761 58.761 58.599 0.162 RESID 71 (Y): CB 39.992 39.992 39.440 0.552 RESID 71 (Y): H 7.980 7.980 7.635 0.345 RESID 72 (I): N 111.832 111.832 116.127 -4.295 RESID 72 (I): HA 4.841 4.841 4.135 0.706 RESID 72 (I): C 171.643 171.643 175.490 -3.847 RESID 72 (I): CA 59.436 59.436 59.361 0.075 RESID 72 (I): CB 42.196 42.196 41.404 0.792 RESID 72 (I): H 7.229 7.229 7.292 -0.063 RESID 73 (D): N 120.903 120.903 120.933 -0.030 RESID 73 (D): HA 4.941 4.941 4.392 0.549 RESID 73 (D): C 173.021 173.021 176.024 -3.003 RESID 73 (D): CA 52.141 52.141 55.865 -3.724 RESID 73 (D): CB 41.300 41.300 41.076 0.224 RESID 73 (D): H 8.401 8.401 8.808 -0.407 RESID 74 (D): N 123.004 123.004 115.715 7.289 RESID 74 (D): HA 4.879 4.879 4.343 0.536 RESID 74 (D): C 178.709 178.709 175.562 3.147 RESID 74 (D): CA 52.365 52.365 55.298 -2.933 RESID 74 (D): CB 41.747 41.747 39.960 1.787 RESID 74 (D): H 8.182 8.182 8.567 -0.385 RESID 75 (T): N 113.964 113.964 112.261 1.703 RESID 75 (T): HA 3.906 3.906 4.244 -0.338 RESID 75 (T): C 174.512 174.512 175.548 -1.036 RESID 75 (T): CA 65.218 65.218 63.868 1.350 RESID 75 (T): CB 69.754 69.754 68.847 0.907 RESID 75 (T): H 8.637 8.637 8.127 0.510 RESID 76 (M): N 120.492 120.492 117.486 3.006 RESID 76 (M): HA 4.557 4.557 4.474 0.083 RESID 76 (M): C 174.751 174.751 175.180 -0.429 RESID 76 (M): CA 56.146 56.146 56.392 -0.245 RESID 76 (M): CB 29.031 29.031 32.516 -3.485 RESID 76 (M): H 8.885 8.885 7.723 1.162 RESID 77 (L): N 123.094 123.094 121.285 1.809 RESID 77 (L): HA 4.526 4.526 4.381 0.145 RESID 77 (L): C 176.658 176.658 175.281 1.377 RESID 77 (L): CA 55.023 55.023 54.776 0.247 RESID 77 (L): CB 42.544 42.544 42.594 -0.050 RESID 77 (L): H 7.255 7.255 7.560 -0.305 RESID 78 (T): N 115.997 115.997 117.164 -1.167 RESID 78 (T): HA 4.448 4.448 4.483 -0.035 RESID 78 (T): C 174.164 174.164 174.225 -0.061 RESID 78 (T): CA 60.000 60.000 59.871 0.129 RESID 78 (T): CB 71.404 71.404 70.886 0.518 RESID 78 (T): H 9.051 9.051 7.845 1.206 RESID 79 (D): N 122.460 122.460 124.220 -1.760 RESID 79 (D): HA 4.196 4.196 4.267 -0.071 RESID 79 (D): C 177.459 177.459 177.921 -0.462 RESID 79 (D): CA 58.036 58.036 57.682 0.354 RESID 79 (D): CB 39.497 39.497 40.494 -0.997 RESID 79 (D): H 8.851 8.851 8.777 0.074 RESID 80 (V): N 120.745 120.745 119.456 1.289 RESID 80 (V): HA 3.729 3.729 3.685 0.044 RESID 80 (V): C 177.490 177.490 177.490 0.000 RESID 80 (V): CA 65.525 65.525 65.255 0.270 RESID 80 (V): CB 31.835 31.835 31.770 0.065 RESID 80 (V): H 7.901 7.901 7.484 0.417 RESID 81 (Q): N 122.889 122.889 119.621 3.268 RESID 81 (Q): HA 3.883 3.883 4.050 -0.167 RESID 81 (Q): C 178.087 178.087 178.111 -0.024 RESID 81 (Q): CA 58.704 58.704 58.759 -0.055 RESID 81 (Q): CB 28.913 28.913 28.096 0.817 RESID 81 (Q): H 7.496 7.496 8.360 -0.864 RESID 82 (R): N 120.341 120.341 119.076 1.265 RESID 82 (R): HA 3.386 3.386 3.820 -0.434 RESID 82 (R): C 175.551 175.551 178.515 -2.964 RESID 82 (R): CA 60.338 60.338 58.381 1.957 RESID 82 (R): CB 29.903 29.903 28.910 0.993 RESID 82 (R): H 8.353 8.353 7.956 0.397 RESID 83 (E): N 119.915 119.915 119.703 0.212 RESID 83 (E): HA 4.100 4.100 4.043 0.057 RESID 83 (E): C 178.015 178.015 178.901 -0.886 RESID 83 (E): CA 59.418 59.418 59.753 -0.335 RESID 83 (E): CB 29.038 29.038 29.412 -0.374 RESID 83 (E): H 8.048 8.048 8.153 -0.105 RESID 84 (T): N 117.730 117.730 116.791 0.939 RESID 84 (T): HA 3.716 3.716 4.000 -0.284 RESID 84 (T): C 174.492 174.492 176.716 -2.224 RESID 84 (T): CA 66.232 66.232 67.361 -1.129 RESID 84 (T): CB 68.511 68.511 68.610 -0.099 RESID 84 (T): H 7.671 7.671 8.257 -0.586 RESID 85 (I): N 124.588 124.588 122.828 1.760 RESID 85 (I): HA 2.742 2.742 3.800 -1.058 RESID 85 (I): C 175.612 175.612 176.882 -1.270 RESID 85 (I): CA 63.623 63.623 64.589 -0.966 RESID 85 (I): CB 38.017 38.017 38.054 -0.037 RESID 85 (I): H 6.983 6.983 8.344 -1.361 RESID 86 (F): N 116.293 116.293 119.617 -3.324 RESID 86 (F): HA 4.204 4.204 4.352 -0.148 RESID 86 (F): C 177.062 177.062 176.124 0.938 RESID 86 (F): CA 59.315 59.315 60.730 -1.415 RESID 86 (F): CB 36.873 36.873 39.671 -2.798 RESID 86 (F): H 8.145 8.145 8.360 -0.215 RESID 87 (S): N 114.633 114.633 112.796 1.837 RESID 87 (S): HA 4.390 4.390 4.289 0.101 RESID 87 (S): C 174.046 174.046 174.505 -0.459 RESID 87 (S): CA 60.671 60.671 60.269 0.402 RESID 87 (S): CB 63.237 63.237 63.892 -0.655 RESID 87 (S): H 7.833 7.833 8.473 -0.640 RESID 88 (R): N 121.555 121.555 120.900 0.655 RESID 88 (R): HA 4.465 4.465 4.067 0.398 RESID 88 (R): C 173.240 173.240 175.271 -2.031 RESID 88 (R): CA 55.084 55.084 54.643 0.441 RESID 88 (R): CB 30.441 30.441 31.417 -0.976 RESID 88 (R): H 7.616 7.616 7.937 -0.321 RESID 89 (W): N 120.876 120.876 121.785 -0.909 RESID 89 (W): HA 5.433 5.433 4.569 0.864 RESID 89 (W): C 173.605 173.605 176.437 -2.832 RESID 89 (W): CA 51.065 51.065 56.087 -5.022 RESID 89 (W): CB 33.355 33.355 28.154 5.201 RESID 89 (W): H 7.608 7.608 7.653 -0.045 RESID 90 (P): HA 4.485 4.485 4.426 0.059 RESID 90 (P): C 175.311 175.311 176.885 -1.574 RESID 90 (P): CA 61.694 61.694 64.026 -2.333 RESID 90 (P): CB 34.413 34.413 32.699 1.714 RESID 91 (G): N 114.281 114.281 107.095 7.186 RESID 91 (G): C 171.114 171.114 173.323 -2.209 RESID 91 (G): CA 46.487 46.487 44.542 1.945 RESID 91 (G): H 9.473 9.473 8.107 1.366 RESID 92 (P): HA 4.527 4.527 4.315 0.212 RESID 92 (P): C 173.803 173.803 176.915 -3.112 RESID 92 (P): CA 63.037 63.037 64.313 -1.276 RESID 92 (P): CB 29.092 29.092 32.063 -2.971 RESID 93 (V): N 125.784 125.784 116.962 8.822 RESID 93 (V): HA 4.258 4.258 3.988 0.270 RESID 93 (V): C 171.889 171.889 174.776 -2.887 RESID 93 (V): CA 62.170 62.170 61.317 0.853 RESID 93 (V): CB 34.234 34.234 33.562 0.672 RESID 93 (V): H 8.807 8.807 7.489 1.318 RESID 94 (T): N 129.210 129.210 121.491 7.719 RESID 94 (T): HA 4.978 4.978 4.360 0.618 RESID 94 (T): C 171.973 171.973 173.403 -1.430 RESID 94 (T): CA 60.880 60.880 62.756 -1.876 RESID 94 (T): CB 69.782 69.782 69.634 0.148 RESID 94 (T): H 8.902 8.902 8.114 0.788 RESID 95 (F): N 125.763 125.763 122.747 3.016 RESID 95 (F): HA 5.570 5.570 4.915 0.655 RESID 95 (F): C 174.118 174.118 174.702 -0.584 RESID 95 (F): CA 56.558 56.558 56.725 -0.167 RESID 95 (F): CB 44.415 44.415 42.923 1.492 RESID 95 (F): H 9.750 9.750 8.273 1.477 RESID 96 (V): N 122.662 122.662 121.516 1.146 RESID 96 (V): HA 4.527 4.527 4.492 0.035 RESID 96 (V): C 174.794 174.794 175.175 -0.381 RESID 96 (V): CA 62.134 62.134 62.296 -0.162 RESID 96 (V): CB 32.127 32.127 31.315 0.812 RESID 96 (V): H 8.896 8.896 8.451 0.445 RESID 97 (F): N 132.248 132.248 128.201 4.047 RESID 97 (F): HA 4.857 4.857 4.891 -0.034 RESID 97 (F): C 171.456 171.456 174.248 -2.792 RESID 97 (F): CA 55.502 55.502 56.330 -0.828 RESID 97 (F): CB 42.120 42.120 40.606 1.514 RESID 97 (F): H 9.319 9.319 8.673 0.646 RESID 98 (P): HA 3.884 3.884 4.867 -0.983 RESID 98 (P): C 172.793 172.793 175.800 -3.007 RESID 98 (P): CA 63.497 63.497 62.265 1.232 RESID 98 (P): CB 32.208 32.208 31.244 0.964 RESID 99 (A): N 126.126 126.126 128.591 -2.465 RESID 99 (A): HA 5.181 5.181 4.324 0.857 RESID 99 (A): C 173.850 173.850 177.192 -3.342 RESID 99 (A): CA 48.477 48.477 49.318 -0.841 RESID 99 (A): CB 20.123 20.123 18.461 1.662 RESID 99 (A): H 8.243 8.243 7.649 0.594 RESID 100 (P): C 175.808 175.808 177.035 -1.227 RESID 100 (P): CA 61.719 61.719 64.053 -2.334 RESID 100 (P): CB 33.022 33.022 32.169 0.853 RESID 101 (A): N 123.863 123.863 117.360 6.503 RESID 101 (A): HA 4.009 4.009 3.848 0.161 RESID 101 (A): C 176.502 176.502 178.749 -2.247 RESID 101 (A): CA 54.332 54.332 53.921 0.411 RESID 101 (A): CB 18.247 18.247 17.086 1.161 RESID 101 (A): H 8.817 8.817 8.196 0.621 RESID 102 (T): N 135.451 135.451 113.417 22.034 RESID 102 (T): HA 3.883 3.883 3.970 -0.087 RESID 102 (T): C 174.834 174.834 175.389 -0.555 RESID 102 (T): CA 61.910 61.910 64.296 -2.386 RESID 102 (T): CB 68.732 68.732 68.451 0.282 RESID 102 (T): H 6.937 6.937 8.213 -1.276 RESID 103 (T): N 125.315 125.315 116.865 8.450 RESID 103 (T): HA 4.283 4.283 4.347 -0.064 RESID 103 (T): C 170.368 170.368 173.492 -3.124 RESID 103 (T): CA 62.058 62.058 61.193 0.865 RESID 103 (T): CB 68.276 68.276 68.164 0.112 RESID 103 (T): H 7.700 7.700 7.564 0.136 RESID 104 (P): C 176.665 176.665 175.866 0.799 RESID 104 (P): CA 62.856 62.856 63.429 -0.573 RESID 104 (P): CB 30.340 30.340 31.666 -1.327 RESID 105 (R): N 123.437 123.437 113.864 9.573 RESID 105 (R): HA 4.698 4.698 4.374 0.324 RESID 105 (R): C 177.178 177.178 176.042 1.136 RESID 105 (R): CA 55.813 55.813 56.807 -0.994 RESID 105 (R): CB 30.248 30.248 30.933 -0.686 RESID 105 (R): H 8.871 8.871 7.651 1.220 RESID 106 (W): N 115.137 115.137 119.307 -4.170 RESID 106 (W): HA 4.473 4.473 4.628 -0.155 RESID 106 (W): C 173.869 173.869 176.651 -2.782 RESID 106 (W): CA 58.917 58.917 57.066 1.851 RESID 106 (W): CB 25.124 25.124 28.489 -3.365 RESID 106 (W): H 6.556 6.556 7.444 -0.888 RESID 107 (L): N 119.252 119.252 112.462 6.790 RESID 107 (L): HA 4.663 4.663 4.532 0.131 RESID 107 (L): C 175.213 175.213 178.002 -2.789 RESID 107 (L): CA 53.023 53.023 56.073 -3.050 RESID 107 (L): CB 45.941 45.941 41.161 4.780 RESID 107 (L): H 7.048 7.048 7.894 -0.846 RESID 108 (T): N 106.849 106.849 110.681 -3.832 RESID 108 (T): HA 4.240 4.240 4.765 -0.525 RESID 108 (T): C 178.353 178.353 175.829 2.524 RESID 108 (T): CA 63.325 63.325 63.145 0.180 RESID 108 (T): CB 69.149 69.149 72.005 -2.856 RESID 108 (T): H 7.240 7.240 7.458 -0.218 RESID 109 (G): N 113.488 113.488 110.821 2.667 RESID 109 (G): C 174.689 174.689 175.083 -0.394 RESID 109 (G): CA 46.182 46.182 47.138 -0.956 RESID 109 (G): H 8.415 8.415 8.386 0.029 RESID 110 (R): N 124.617 124.617 119.334 5.283 RESID 110 (R): HA 4.258 4.258 4.540 -0.282 RESID 110 (R): C 173.194 173.194 176.191 -2.997 RESID 110 (R): CA 56.244 56.244 56.929 -0.685 RESID 110 (R): CB 29.134 29.134 31.436 -2.302 RESID 110 (R): H 8.609 8.609 8.003 0.606 RESID 111 (F): N 122.359 122.359 115.438 6.921 RESID 111 (F): HA 4.569 4.569 4.767 -0.198 RESID 111 (F): C 173.290 173.290 174.182 -0.892 RESID 111 (F): CA 57.377 57.377 56.659 0.718 RESID 111 (F): CB 40.943 40.943 42.145 -1.202 RESID 111 (F): H 7.214 7.214 7.932 -0.718 RESID 112 (D): N 123.218 123.218 122.427 0.791 RESID 112 (D): HA 5.128 5.128 4.559 0.569 RESID 112 (D): C 173.995 173.995 174.812 -0.817 RESID 112 (D): CA 52.968 52.968 54.312 -1.344 RESID 112 (D): CB 39.898 39.898 38.733 1.165 RESID 112 (D): H 8.633 8.633 6.384 2.249 RESID 113 (S): N 113.789 113.789 113.871 -0.082 RESID 113 (S): HA 5.201 5.201 5.383 -0.182 RESID 113 (S): C 170.482 170.482 172.623 -2.141 RESID 113 (S): CA 56.655 56.655 57.226 -0.571 RESID 113 (S): CB 66.545 66.545 65.985 0.560 RESID 113 (S): H 7.334 7.334 8.037 -0.703 RESID 114 (L): N 123.585 123.585 116.208 7.377 RESID 114 (L): HA 4.607 4.607 4.867 -0.260 RESID 114 (L): C 172.006 172.006 175.914 -3.908 RESID 114 (L): CA 54.393 54.393 53.945 0.448 RESID 114 (L): CB 47.897 47.897 44.950 2.947 RESID 114 (L): H 9.596 9.596 8.780 0.816 RESID 115 (A): N 134.098 134.098 124.979 9.119 RESID 115 (A): HA 5.040 5.040 4.557 0.483 RESID 115 (A): C 174.244 174.244 176.652 -2.408 RESID 115 (A): CA 50.771 50.771 52.550 -1.779 RESID 115 (A): CB 20.440 20.440 19.070 1.370 RESID 115 (A): H 8.710 8.710 8.510 0.200 RESID 116 (V): N 114.917 114.917 124.138 -9.221 RESID 116 (V): HA 5.804 5.804 4.786 1.018 RESID 116 (V): C 173.384 173.384 173.560 -0.176 RESID 116 (V): CA 58.466 58.466 60.953 -2.487 RESID 116 (V): CB 35.919 35.919 36.954 -1.035 RESID 116 (V): H 9.200 9.200 8.700 0.500 RESID 117 (R): N 123.415 123.415 122.626 0.789 RESID 117 (R): HA 4.957 4.957 4.918 0.039 RESID 117 (R): C 171.643 171.643 173.774 -2.131 RESID 117 (R): CA 57.332 57.332 55.081 2.251 RESID 117 (R): CB 37.434 37.434 34.826 2.608 RESID 117 (R): H 8.914 8.914 8.842 0.072 RESID 118 (V): HA 3.768 3.768 5.059 -1.291 RESID 118 (V): C 172.451 172.451 174.938 -2.487 RESID 118 (V): CA 60.850 60.850 61.053 -0.203 RESID 118 (V): CB 30.634 30.634 34.397 -3.763 RESID 119 (T): N 119.817 119.817 121.073 -1.256 RESID 119 (T): HA 4.445 4.445 4.661 -0.216 RESID 119 (T): C 169.695 169.695 172.725 -3.030 RESID 119 (T): CA 60.303 60.303 61.010 -0.707 RESID 119 (T): CB 69.547 69.547 70.980 -1.433 RESID 119 (T): H 7.220 7.220 8.729 -1.509 RESID 120 (D): N 123.103 123.103 128.958 -5.855 RESID 120 (D): HA 4.430 4.430 4.841 -0.411 RESID 120 (D): C 176.222 176.222 174.299 1.923 RESID 120 (D): CA 51.852 51.852 53.644 -1.792 RESID 120 (D): CB 41.222 41.222 40.529 0.693 RESID 120 (D): H 8.543 8.543 8.550 -0.007 RESID 121 (H): N 130.229 130.229 118.739 11.490 RESID 121 (H): C 173.663 173.663 173.602 0.061 RESID 121 (H): CA 56.695 56.695 56.259 0.436 RESID 121 (H): CB 31.574 31.574 29.761 1.813 RESID 121 (H): H 8.748 8.748 8.498 0.250 RESID 122 (P): HA 3.819 3.819 4.620 -0.801 RESID 122 (P): C 173.058 173.058 177.689 -4.631 RESID 122 (P): CA 65.226 65.226 61.711 3.515 RESID 122 (P): CB 32.133 32.133 32.929 -0.796 RESID 123 (L): N 123.630 123.630 119.892 3.738 RESID 123 (L): HA 4.275 4.275 4.210 0.065 RESID 123 (L): C 176.924 176.924 178.300 -1.376 RESID 123 (L): CA 57.006 57.006 55.800 1.206 RESID 123 (L): CB 42.237 42.237 41.763 0.474 RESID 123 (L): H 8.740 8.740 8.623 0.117 RESID 124 (V): N 121.948 121.948 118.366 3.582 RESID 124 (V): HA 3.185 3.185 3.714 -0.529 RESID 124 (V): C 176.687 176.687 177.621 -0.934 RESID 124 (V): CA 66.715 66.715 65.954 0.761 RESID 124 (V): CB 31.223 31.223 31.064 0.159 RESID 124 (V): H 7.485 7.485 7.812 -0.327 RESID 125 (V): N 120.958 120.958 117.620 3.338 RESID 125 (V): HA 3.130 3.130 3.592 -0.462 RESID 125 (V): C 175.870 175.870 177.577 -1.707 RESID 125 (V): CA 67.653 67.653 66.528 1.125 RESID 125 (V): CB 31.800 31.800 30.773 1.027 RESID 125 (V): H 8.539 8.539 7.354 1.185 RESID 126 (A): N 121.912 121.912 122.526 -0.614 RESID 126 (A): HA 3.986 3.986 3.941 0.045 RESID 126 (A): C 179.476 179.476 179.811 -0.335 RESID 126 (A): CA 55.299 55.299 55.016 0.284 RESID 126 (A): CB 18.011 18.011 18.146 -0.135 RESID 126 (A): H 7.445 7.445 8.223 -0.778 RESID 127 (L): N 123.493 123.493 119.191 4.302 RESID 127 (L): HA 3.956 3.956 4.175 -0.219 RESID 127 (L): C 176.544 176.544 178.529 -1.985 RESID 127 (L): CA 58.538 58.538 57.699 0.839 RESID 127 (L): CB 42.361 42.361 41.877 0.485 RESID 127 (L): H 8.669 8.669 7.739 0.930 RESID 128 (C): N 118.765 118.765 118.326 0.439 RESID 128 (C): HA 4.196 4.196 4.411 -0.215 RESID 128 (C): C 177.798 177.798 177.442 0.356 RESID 128 (C): CA 65.208 65.208 63.080 2.128 RESID 128 (C): CB 26.945 26.945 27.082 -0.137 RESID 128 (C): H 9.001 9.001 8.930 0.071 RESID 129 (Q): N 122.609 122.609 120.880 1.729 RESID 129 (Q): HA 3.804 3.804 3.980 -0.176 RESID 129 (Q): C 176.678 176.678 178.103 -1.425 RESID 129 (Q): CA 59.381 59.381 58.695 0.686 RESID 129 (Q): CB 28.109 28.109 27.252 0.857 RESID 129 (Q): H 8.853 8.853 8.972 -0.119 RESID 130 (A): N 122.827 122.827 122.568 0.259 RESID 130 (A): HA 4.057 4.057 4.088 -0.031 RESID 130 (A): C 177.984 177.984 179.687 -1.703 RESID 130 (A): CA 54.528 54.528 54.522 0.006 RESID 130 (A): CB 18.767 18.767 18.119 0.648 RESID 130 (A): H 7.779 7.779 7.733 0.046 RESID 131 (Y): N 120.835 120.835 120.032 0.803 RESID 131 (Y): HA 4.449 4.449 4.254 0.195 RESID 131 (Y): C 175.445 175.445 177.143 -1.698 RESID 131 (Y): CA 57.732 57.732 59.678 -1.946 RESID 131 (Y): CB 39.526 39.526 39.135 0.391 RESID 131 (Y): H 8.961 8.961 7.860 1.101 RESID 132 (G): N 105.241 105.241 104.804 0.437 RESID 132 (G): C 171.502 171.502 173.966 -2.464 RESID 132 (G): CA 44.783 44.783 45.180 -0.397 RESID 132 (G): H 8.031 8.031 8.278 -0.247 RESID 133 (K): N 120.840 120.840 118.558 2.282 RESID 133 (K): HA 4.594 4.594 4.758 -0.164 RESID 133 (K): C 169.249 169.249 173.999 -4.750 RESID 133 (K): CA 54.472 54.472 53.004 1.468 RESID 133 (K): CB 33.454 33.454 35.148 -1.694 RESID 133 (K): H 7.577 7.577 7.606 -0.029 RESID 134 (P): HA 4.733 4.733 4.366 0.367 RESID 134 (P): C 171.449 171.449 175.522 -4.073 RESID 134 (P): CA 62.111 62.111 63.380 -1.269 RESID 134 (P): CB 33.825 33.825 32.322 1.503 RESID 135 (L): N 113.273 113.273 121.083 -7.810 RESID 135 (L): HA 4.799 4.799 5.106 -0.307 RESID 135 (L): C 177.456 177.456 176.177 1.279 RESID 135 (L): CA 52.729 52.729 52.840 -0.111 RESID 135 (L): CB 45.694 45.694 45.866 -0.172 RESID 135 (L): H 8.047 8.047 8.348 -0.301 RESID 136 (V): N 121.108 121.108 122.180 -1.072 RESID 136 (V): HA 4.373 4.373 4.206 0.167 RESID 136 (V): C 174.541 174.541 174.334 0.207 RESID 136 (V): CA 63.623 63.623 62.110 1.513 RESID 136 (V): CB 32.755 32.755 32.362 0.393 RESID 136 (V): H 7.445 7.445 8.385 -0.940 RESID 137 (S): N 122.661 122.661 121.212 1.449 RESID 137 (S): HA 4.884 4.884 5.136 -0.252 RESID 137 (S): C 172.078 172.078 173.662 -1.584 RESID 137 (S): CA 58.578 58.578 56.504 2.074 RESID 137 (S): CB 66.225 66.225 64.410 1.815 RESID 137 (S): H 8.949 8.949 8.481 0.468 RESID 138 (T): N 123.977 123.977 121.392 2.585 RESID 138 (T): HA 4.732 4.732 4.706 0.026 RESID 138 (T): C 171.239 171.239 173.845 -2.606 RESID 138 (T): CA 59.571 59.571 60.564 -0.993 RESID 138 (T): CB 69.570 69.570 72.386 -2.816 RESID 138 (T): H 8.361 8.361 9.026 -0.665 RESID 139 (S): HA 4.097 4.097 4.427 -0.330 RESID 139 (S): C 174.145 174.145 175.308 -1.163 RESID 139 (S): CA 60.310 60.310 58.791 1.519 RESID 139 (S): CB 63.580 63.580 64.149 -0.569 RESID 140 (A): N 127.002 127.002 125.553 1.449 RESID 140 (A): HA 4.292 4.292 4.096 0.196 RESID 140 (A): C 171.873 171.873 177.672 -5.799 RESID 140 (A): CA 51.170 51.170 54.133 -2.963 RESID 140 (A): CB 17.031 17.031 19.277 -2.246 RESID 140 (A): H 8.890 8.890 8.810 0.080 RESID 141 (N): N 122.123 122.123 115.581 6.542 RESID 141 (N): HA 4.977 4.977 4.513 0.464 RESID 141 (N): C 173.216 173.216 174.466 -1.250 RESID 141 (N): CA 53.779 53.779 53.009 0.770 RESID 141 (N): CB 40.556 40.556 38.349 2.207 RESID 141 (N): H 7.493 7.493 7.825 -0.332 RESID 142 (L): N 123.208 123.208 120.301 2.907 RESID 142 (L): HA 4.275 4.275 4.635 -0.360 RESID 142 (L): C 176.482 176.482 177.512 -1.030 RESID 142 (L): CA 53.429 53.429 53.452 -0.023 RESID 142 (L): CB 41.651 41.651 45.215 -3.564 RESID 142 (L): H 8.213 8.213 7.763 0.450 RESID 143 (S): N 117.319 117.319 113.840 3.479 RESID 143 (S): HA 3.992 3.992 4.345 -0.353 RESID 143 (S): C 175.186 175.186 175.439 -0.253 RESID 143 (S): CA 60.151 60.151 60.232 -0.081 RESID 143 (S): CB 62.682 62.682 63.364 -0.682 RESID 143 (S): H 8.935 8.935 8.385 0.550 RESID 144 (G): N 116.524 116.524 107.483 9.041 RESID 144 (G): C 172.244 172.244 173.173 -0.929 RESID 144 (G): CA 45.389 45.389 45.060 0.329 RESID 144 (G): H 8.898 8.898 8.065 0.833 RESID 145 (L): N 124.304 124.304 123.820 0.484 RESID 145 (L): HA 4.782 4.782 4.768 0.014 RESID 145 (L): C 172.917 172.917 175.188 -2.271 RESID 145 (L): CA 52.557 52.557 51.925 0.632 RESID 145 (L): CB 40.319 40.319 42.562 -2.243 RESID 145 (L): H 7.930 7.930 7.688 0.242 RESID 147 (P): C 175.700 175.700 176.408 -0.708 RESID 147 (P): CA 62.617 62.617 62.246 0.371 RESID 147 (P): CB 32.576 32.576 32.718 -0.142 RESID 148 (C): N 122.919 122.919 118.758 4.161 RESID 148 (C): HA 4.473 4.473 4.718 -0.245 RESID 148 (C): C 174.213 174.213 175.391 -1.178 RESID 148 (C): CA 60.338 60.338 57.190 3.148 RESID 148 (C): CB 31.176 31.176 26.404 4.771 RESID 148 (C): H 8.380 8.380 8.493 -0.113 RESID 149 (R): N 123.553 123.553 122.305 1.248 RESID 149 (R): HA 4.468 4.468 3.919 0.549 RESID 149 (R): C 173.394 173.394 174.697 -1.303 RESID 149 (R): CA 57.222 57.222 58.206 -0.984 RESID 149 (R): CB 32.420 32.420 30.259 2.161 RESID 149 (R): H 9.767 9.767 8.194 1.573 RESID 150 (T): N 108.055 108.055 105.860 2.195 RESID 150 (T): HA 4.905 4.905 3.759 1.146 RESID 150 (T): C 172.896 172.896 174.789 -1.893 RESID 150 (T): CA 58.419 58.419 58.633 -0.214 RESID 150 (T): CB 73.440 73.440 72.068 1.372 RESID 150 (T): H 7.056 7.056 6.896 0.160 RESID 151 (V): N 122.603 122.603 116.656 5.947 RESID 151 (V): C 175.607 175.607 176.670 -1.063 RESID 151 (V): CA 66.251 66.251 65.566 0.685 RESID 151 (V): CB 31.676 31.676 31.390 0.286 RESID 151 (V): H 8.697 8.697 8.659 0.038 RESID 152 (D): N 120.304 120.304 119.489 0.815 RESID 152 (D): HA 4.208 4.208 4.290 -0.082 RESID 152 (D): C 178.056 178.056 178.090 -0.034 RESID 152 (D): CA 57.609 57.609 57.354 0.255 RESID 152 (D): CB 40.096 40.096 40.136 -0.040 RESID 152 (D): H 8.060 8.060 7.994 0.066 RESID 153 (E): N 122.287 122.287 120.355 1.932 RESID 153 (E): HA 3.974 3.974 4.064 -0.090 RESID 153 (E): C 177.497 177.497 178.813 -1.316 RESID 153 (E): CA 59.610 59.610 58.931 0.679 RESID 153 (E): CB 29.286 29.286 29.436 -0.150 RESID 153 (E): H 7.752 7.752 8.120 -0.368 RESID 154 (V): N 121.854 121.854 120.433 1.421 RESID 154 (V): HA 3.917 3.917 3.726 0.191 RESID 154 (V): C 176.989 176.989 177.744 -0.755 RESID 154 (V): CA 66.407 66.407 65.931 0.476 RESID 154 (V): CB 30.880 30.880 31.438 -0.558 RESID 154 (V): H 7.534 7.534 7.754 -0.220 RESID 155 (R): N 120.258 120.258 120.154 0.104 RESID 155 (R): HA 3.806 3.806 4.286 -0.480 RESID 155 (R): C 177.648 177.648 178.491 -0.843 RESID 155 (R): CA 58.904 58.904 59.309 -0.405 RESID 155 (R): CB 29.825 29.825 29.879 -0.054 RESID 155 (R): H 8.180 8.180 7.907 0.273 RESID 156 (A): N 123.373 123.373 121.116 2.257 RESID 156 (A): HA 3.998 3.998 4.185 -0.187 RESID 156 (A): C 177.874 177.874 179.567 -1.693 RESID 156 (A): CA 54.785 54.785 54.027 0.758 RESID 156 (A): CB 18.125 18.125 18.297 -0.172 RESID 156 (A): H 7.762 7.762 7.998 -0.236 RESID 157 (Q): N 117.053 117.053 117.100 -0.047 RESID 157 (Q): HA 3.898 3.898 4.299 -0.401 RESID 157 (Q): C 175.684 175.684 176.900 -1.216 RESID 157 (Q): CA 59.242 59.242 58.036 1.206 RESID 157 (Q): CB 30.256 30.256 29.963 0.293 RESID 157 (Q): H 7.542 7.542 8.088 -0.546 RESID 158 (F): N 115.624 115.624 116.662 -1.038 RESID 158 (F): HA 4.007 4.007 4.751 -0.744 RESID 158 (F): C 174.990 174.990 175.091 -0.101 RESID 158 (F): CA 58.835 58.835 58.688 0.147 RESID 158 (F): CB 38.720 38.720 41.324 -2.604 RESID 158 (F): H 8.819 8.819 8.493 0.326 RESID 159 (G): N 111.409 111.409 107.952 3.457 RESID 159 (G): C 173.290 173.290 174.491 -1.201 RESID 159 (G): CA 44.494 44.494 44.806 -0.312 RESID 159 (G): H 7.449 7.449 7.626 -0.177 RESID 160 (A): N 124.308 124.308 123.483 0.825 RESID 160 (A): HA 3.801 3.801 4.302 -0.501 RESID 160 (A): C 177.072 177.072 178.226 -1.154 RESID 160 (A): CA 55.117 55.117 54.560 0.557 RESID 160 (A): CB 18.583 18.583 19.160 -0.577 RESID 160 (A): H 8.404 8.404 7.756 0.648 RESID 161 (A): N 119.400 119.400 116.885 2.515 RESID 161 (A): HA 4.386 4.386 3.925 0.461 RESID 161 (A): C 176.067 176.067 176.131 -0.064 RESID 161 (A): CA 51.133 51.133 52.692 -1.559 RESID 161 (A): CB 18.726 18.726 17.893 0.833 RESID 161 (A): H 8.386 8.386 8.457 -0.071 RESID 162 (F): N 127.462 127.462 113.564 13.898 RESID 162 (F): HA 4.360 4.360 4.628 -0.268 RESID 162 (F): C 172.700 172.700 173.709 -1.009 RESID 162 (F): CA 57.939 57.939 59.250 -1.311 RESID 162 (F): CB 40.230 40.230 38.893 1.337 RESID 162 (F): H 7.581 7.581 7.826 -0.245 RESID 163 (P): HA 4.335 4.335 4.540 -0.205 RESID 163 (P): C 173.089 173.089 174.972 -1.883 RESID 163 (P): CA 63.211 63.211 63.485 -0.274 RESID 163 (P): CB 31.047 31.047 31.250 -0.203 RESID 164 (V): N 124.556 124.556 112.350 12.206 RESID 164 (V): HA 4.954 4.954 4.434 0.520 RESID 164 (V): C 173.228 173.228 174.485 -1.257 RESID 164 (V): CA 58.672 58.672 59.090 -0.418 RESID 164 (V): CB 35.060 35.060 35.463 -0.403 RESID 164 (V): H 8.047 8.047 7.091 0.956 RESID 165 (V): N 132.621 132.621 118.595 14.026 RESID 165 (V): HA 4.383 4.383 4.438 -0.055 RESID 165 (V): C 171.674 171.674 173.958 -2.284 RESID 165 (V): CA 59.631 59.631 59.055 0.576 RESID 165 (V): CB 32.569 32.569 31.040 1.529 RESID 165 (V): H 8.854 8.854 8.196 0.658 RESID 166 (P): HA 4.116 4.116 4.213 -0.097 RESID 166 (P): C 174.005 174.005 176.329 -2.324 RESID 166 (P): CA 62.670 62.670 64.100 -1.430 RESID 166 (P): CB 32.127 32.127 32.163 -0.036 RESID 167 (G): N 106.326 106.326 111.717 -5.391 RESID 167 (G): C 170.058 170.058 172.706 -2.648 RESID 167 (G): CA 44.270 44.270 45.328 -1.058 RESID 167 (G): H 7.099 7.099 8.348 -1.249 RESID 168 (E): N 119.375 119.375 119.348 0.027 RESID 168 (E): HA 4.939 4.939 4.850 0.089 RESID 168 (E): C 176.492 176.492 174.759 1.733 RESID 168 (E): CA 54.669 54.669 55.680 -1.011 RESID 168 (E): CB 32.544 32.544 31.899 0.645 RESID 168 (E): H 8.534 8.534 8.478 0.056 RESID 169 (T): N 113.112 113.112 117.138 -4.026 RESID 169 (T): HA 4.436 4.436 4.539 -0.103 RESID 169 (T): C 173.498 173.498 175.800 -2.302 RESID 169 (T): CA 61.481 61.481 61.270 0.210 RESID 169 (T): CB 70.152 70.152 69.349 0.803 RESID 169 (T): H 8.724 8.724 8.256 0.468 RESID 170 (G): N 108.019 108.019 113.694 -5.675 RESID 170 (G): C 173.724 173.724 174.329 -0.605 RESID 170 (G): CA 46.089 46.089 45.451 0.638 RESID 170 (G): H 8.407 8.407 8.703 -0.296 RESID 171 (G): N 108.426 108.426 107.351 1.075 RESID 171 (G): C 173.321 173.321 174.046 -0.725 RESID 171 (G): CA 45.900 45.900 44.903 0.998 RESID 171 (G): H 7.918 7.918 8.013 -0.095 RESID 172 (R): N 121.603 121.603 122.216 -0.613 RESID 172 (R): HA 4.282 4.282 4.473 -0.191 RESID 172 (R): C 175.010 175.010 175.751 -0.741 RESID 172 (R): CA 56.194 56.194 54.677 1.517 RESID 172 (R): CB 30.604 30.604 30.926 -0.322 RESID 172 (R): H 8.005 8.005 8.604 -0.599 RESID 173 (L): N 123.359 123.359 117.724 5.635 RESID 173 (L): HA 4.197 4.197 3.819 0.378 RESID 173 (L): C 175.601 175.601 176.254 -0.653 RESID 173 (L): CA 56.128 56.128 56.859 -0.731 RESID 173 (L): CB 42.844 42.844 41.231 1.613 RESID 173 (L): H 8.458 8.458 8.031 0.427 RESID 174 (N): N 118.703 118.703 116.317 2.386 RESID 174 (N): HA 5.082 5.082 4.465 0.617 RESID 174 (N): C 170.928 170.928 173.318 -2.390 RESID 174 (N): CA 51.065 51.065 53.649 -2.584 RESID 174 (N): CB 39.723 39.723 36.843 2.880 RESID 174 (N): H 7.920 7.920 8.470 -0.550 RESID 175 (P): HA 5.107 5.107 4.377 0.730 RESID 175 (P): C 174.798 174.798 176.358 -1.560 RESID 175 (P): CA 62.540 62.540 62.830 -0.290 RESID 175 (P): CB 32.325 32.325 32.388 -0.063 RESID 176 (S): N 119.226 119.226 118.554 0.672 RESID 176 (S): HA 4.107 4.107 4.416 -0.309 RESID 176 (S): C 173.269 173.269 173.973 -0.704 RESID 176 (S): CA 59.755 59.755 58.288 1.467 RESID 176 (S): CB 64.075 64.075 62.960 1.115 RESID 176 (S): H 8.429 8.429 8.365 0.064 RESID 177 (E): N 127.233 127.233 124.705 2.528 RESID 177 (E): HA 4.527 4.527 4.751 -0.224 RESID 177 (E): C 172.752 172.752 174.595 -1.843 RESID 177 (E): CA 56.133 56.133 55.252 0.881 RESID 177 (E): CB 31.251 31.251 33.469 -2.218 RESID 177 (E): H 8.075 8.075 8.404 -0.329 RESID 178 (I): N 124.536 124.536 116.398 8.138 RESID 178 (I): HA 4.773 4.773 5.096 -0.323 RESID 178 (I): C 174.097 174.097 175.329 -1.232 RESID 178 (I): CA 60.257 60.257 59.281 0.976 RESID 178 (I): CB 39.202 39.202 40.735 -1.533 RESID 178 (I): H 8.388 8.388 8.378 0.010 RESID 179 (R): N 127.001 127.001 124.049 2.952 RESID 179 (R): HA 4.888 4.888 4.704 0.184 RESID 179 (R): C 173.066 173.066 174.333 -1.267 RESID 179 (R): CA 53.857 53.857 53.672 0.185 RESID 179 (R): CB 35.040 35.040 35.032 0.008 RESID 179 (R): H 8.859 8.859 8.367 0.491 RESID 180 (D): N 123.986 123.986 121.329 2.657 RESID 180 (D): HA 4.450 4.450 4.712 -0.262 RESID 180 (D): C 176.171 176.171 176.773 -0.602 RESID 180 (D): CA 54.502 54.502 54.572 -0.070 RESID 180 (D): CB 43.459 43.459 40.335 3.124 RESID 180 (D): H 8.727 8.727 8.819 -0.092 RESID 181 (A): N 130.994 130.994 128.413 2.581 RESID 181 (A): HA 3.517 3.517 3.956 -0.439 RESID 181 (A): C 175.373 175.373 178.447 -3.074 RESID 181 (A): CA 55.196 55.196 54.323 0.873 RESID 181 (A): CB 18.266 18.266 18.151 0.115 RESID 181 (A): H 8.741 8.741 8.390 0.351 RESID 182 (L): N 114.377 114.377 116.556 -2.179 RESID 182 (L): HA 4.019 4.019 4.085 -0.066 RESID 182 (L): C 178.118 178.118 178.733 -0.615 RESID 182 (L): CA 56.586 56.586 57.188 -0.602 RESID 182 (L): CB 41.092 41.092 41.111 -0.019 RESID 182 (L): H 8.324 8.324 8.048 0.276 RESID 183 (T): N 107.179 107.179 111.392 -4.213 RESID 183 (T): HA 4.397 4.397 4.300 0.097 RESID 183 (T): C 175.103 175.103 176.255 -1.152 RESID 183 (T): CA 61.290 61.290 62.657 -1.367 RESID 183 (T): CB 71.039 71.039 71.025 0.014 RESID 183 (T): H 7.582 7.582 7.628 -0.046 RESID 184 (G): N 112.846 112.846 112.740 0.106 RESID 184 (G): C 172.192 172.192 174.038 -1.846 RESID 184 (G): CA 45.794 45.794 45.661 0.133 RESID 184 (G): H 8.382 8.382 8.252 0.130 RESID 185 (E): N 122.081 122.081 118.593 3.488 RESID 185 (E): HA 4.180 4.180 4.125 0.055 RESID 185 (E): C 174.503 174.503 176.156 -1.653 RESID 185 (E): CA 55.488 55.488 56.533 -1.045 RESID 185 (E): CB 31.102 31.102 29.844 1.258 RESID 185 (E): H 7.937 7.937 7.579 0.358 RESID 186 (L): N 122.997 122.997 120.244 2.753 RESID 186 (L): HA 4.271 4.271 4.642 -0.371 RESID 186 (L): C 175.746 175.746 176.023 -0.277 RESID 186 (L): CA 56.077 56.077 53.784 2.293 RESID 186 (L): CB 41.827 41.827 43.695 -1.868 RESID 186 (L): H 8.615 8.615 8.052 0.563 RESID 187 (F): N 127.401 127.401 119.936 7.465 RESID 187 (F): HA 4.390 4.390 4.912 -0.522 RESID 187 (F): C 173.366 173.366 176.392 -3.026 RESID 187 (F): CA 57.746 57.746 56.950 0.796 RESID 187 (F): CB 40.835 40.835 39.118 1.717 RESID 187 (F): H 8.798 8.798 8.396 0.402 RESID 188 (R): N 127.470 127.470 122.624 4.846 RESID 188 (R): HA 4.174 4.174 4.176 -0.002 RESID 188 (R): C 173.290 173.290 177.437 -4.147 RESID 188 (R): CA 55.338 55.338 57.756 -2.418 RESID 188 (R): CB 31.080 31.080 29.457 1.623 RESID 188 (R): H 8.019 8.019 8.434 -0.415 RESID 189 (Q): N 124.578 124.578 119.967 4.611 RESID 189 (Q): HA 4.071 4.071 4.233 -0.162 RESID 189 (Q): C 173.819 173.819 176.215 -2.396 RESID 189 (Q): CA 55.784 55.784 56.603 -0.819 RESID 189 (Q): CB 29.808 29.808 29.202 0.606 RESID 189 (Q): H 8.174 8.174 8.374 -0.200 N HA C CA CB H RESID 4 (N): 3.146 0.156 -2.790 -1.241 0.027 -0.059 RESID 5 (L): 2.456 0.024 -2.064 -1.685 0.468 -0.050 RESID 6 (Q): 3.639 0.145 -2.742 -1.444 0.580 -0.332 RESID 7 (R): 2.405 0.015 -1.482 -0.961 -0.356 0.056 RESID 8 (D): 2.438 -0.102 -1.897 -1.145 0.016 -0.057 RESID 9 (A): 3.082 0.150 -0.189 -0.580 0.175 0.269 RESID 10 (I): 2.663 -0.114 -2.440 -0.504 -0.493 0.172 RESID 11 (A): 1.286 -0.047 -0.260 0.238 -0.322 -0.532 RESID 12 (A): -0.230 0.072 -0.226 -0.249 -0.798 -0.334 RESID 13 (A): 1.168 -0.214 -1.919 -0.435 -0.167 -0.100 RESID 14 (I): 6.170 -0.657 -1.403 0.511 0.187 -0.006 RESID 15 (D): -0.452 0.015 -1.491 0.112 -0.649 -0.837 RESID 16 (V): 1.564 -0.166 -0.311 0.380 -0.614 -0.734 RESID 17 (L): 2.758 0.514 3.628 -0.454 -1.018 0.593 RESID 18 (N): 5.427 0.033 -2.131 -0.049 -0.917 0.741 RESID 19 (E): 3.780 0.214 -2.549 -1.042 -0.906 -0.878 RESID 20 (E): -4.074 -0.090 -1.071 0.376 -1.551 -0.549 RESID 21 (R): -1.230 0.047 -0.416 -0.947 1.560 -0.863 RESID 22 (V): 0.126 -0.491 -1.669 1.004 -0.234 -0.786 RESID 23 (I): -4.850 0.030 -1.582 -0.053 1.115 -0.734 RESID 24 (A): 0.164 1.416 -1.069 -2.405 3.316 -0.158 RESID 25 (Y): -8.644 0.190 -4.574 0.064 -5.463 -0.124 RESID 26 (P): ----- -0.884 -2.515 0.295 -2.362 ----- RESID 27 (T): -10.161 -0.417 -2.317 -0.640 -2.011 -1.719 RESID 28 (E): -2.736 ----- -0.643 5.296 0.265 1.432 RESID 29 (A): 0.192 0.522 0.078 0.307 1.810 1.850 RESID 30 (V): -9.084 0.468 1.455 -1.988 3.166 -0.306 RESID 31 (F): -0.045 -0.206 -3.272 0.039 -0.381 0.479 RESID 32 (G): 3.465 ----- -0.756 -2.273 ----- 1.099 RESID 33 (V): -2.438 -0.037 -0.185 0.397 -0.753 -0.107 RESID 34 (G): 0.029 ----- -2.573 1.494 ----- -0.152 RESID 35 (C): -5.352 -0.013 -2.981 -1.441 1.242 -1.508 RESID 36 (D): 1.340 ----- -1.466 0.795 1.520 0.061 RESID 37 (P): ----- 0.335 -2.497 -0.693 0.673 ----- RESID 38 (D): -5.134 0.211 -0.476 0.634 2.314 0.099 RESID 39 (S): -0.267 -0.151 -2.440 -2.546 -4.018 -0.952 RESID 40 (E): 9.952 ----- -1.592 0.431 -1.097 -0.407 RESID 41 (T): 0.485 -0.584 -1.063 0.268 0.445 -0.278 RESID 42 (A): 3.672 -0.289 -2.284 0.294 1.299 0.916 RESID 43 (V): 0.584 0.255 -0.350 1.049 -0.476 0.382 RESID 44 (M): 0.625 0.313 0.870 -1.906 -2.744 0.661 RESID 45 (R): 3.148 0.042 -0.627 0.555 -0.661 -0.484 RESID 46 (L): 6.240 -0.194 -2.119 1.741 -0.681 0.483 RESID 47 (L): 2.957 -0.063 0.058 0.717 -1.749 0.935 RESID 48 (E): 1.578 -0.009 0.098 0.179 -0.520 0.210 RESID 49 (L): 5.823 -0.207 -1.107 1.089 0.347 0.114 RESID 50 (K): -2.669 -0.144 -2.877 -0.756 -1.326 -0.376 RESID 51 (Q): 1.414 0.593 -1.911 -0.282 -1.397 0.096 RESID 52 (R): 2.799 0.642 -2.392 -4.652 5.049 -0.273 RESID 53 (P): ----- -0.476 -0.335 -2.591 1.113 ----- RESID 54 (V): 6.512 1.108 -2.595 -2.888 0.022 0.994 RESID 55 (D): 0.509 -0.356 -2.244 -1.012 0.374 0.371 RESID 56 (K): 1.088 0.166 -1.194 2.631 -0.212 -0.876 RESID 57 (G): -0.481 ----- -3.693 -0.819 ----- -0.976 RESID 58 (L): 0.870 0.333 -2.770 -1.937 5.260 0.522 RESID 59 (I): 3.214 0.281 -0.060 -0.474 -6.590 -0.150 RESID 60 (L): -0.824 0.457 -1.831 -0.570 -0.823 -0.058 RESID 61 (I): 2.477 0.112 -2.487 0.204 1.054 0.926 RESID 62 (A): -4.858 0.371 -1.323 0.521 2.692 -0.707 RESID 63 (A): -3.388 -0.646 -0.456 0.637 1.190 -0.756 RESID 64 (N): -5.427 -0.275 -2.774 0.256 -0.079 -0.808 RESID 65 (Y): -0.053 -0.448 -1.373 -0.547 0.855 0.382 RESID 66 (E): 2.129 -0.555 0.240 0.957 -0.575 -0.056 RESID 67 (Q): 2.196 -0.396 -1.087 1.654 0.475 -0.061 RESID 68 (L): -3.745 -0.407 -2.247 -0.243 1.567 -0.850 RESID 69 (K): -0.059 ----- -3.408 1.527 -1.863 -0.974 RESID 70 (P): ----- -0.425 -0.529 1.799 -1.146 ----- RESID 71 (Y): -5.503 -0.548 -0.240 0.162 0.552 0.345 RESID 72 (I): -4.295 0.706 -3.847 0.075 0.792 -0.063 RESID 73 (D): -0.030 0.549 -3.003 -3.724 0.224 -0.407 RESID 74 (D): 7.289 0.536 3.147 -2.933 1.787 -0.385 RESID 75 (T): 1.703 -0.338 -1.036 1.350 0.907 0.510 RESID 76 (M): 3.006 0.083 -0.429 -0.245 -3.485 1.162 RESID 77 (L): 1.809 0.145 1.377 0.247 -0.050 -0.305 RESID 78 (T): -1.167 -0.035 -0.061 0.129 0.518 1.206 RESID 79 (D): -1.760 -0.071 -0.462 0.354 -0.997 0.074 RESID 80 (V): 1.289 0.044 0.000 0.270 0.065 0.417 RESID 81 (Q): 3.268 -0.167 -0.024 -0.055 0.817 -0.864 RESID 82 (R): 1.265 -0.434 -2.964 1.957 0.993 0.397 RESID 83 (E): 0.212 0.057 -0.886 -0.335 -0.374 -0.105 RESID 84 (T): 0.939 -0.284 -2.224 -1.129 -0.099 -0.586 RESID 85 (I): 1.760 -1.058 -1.270 -0.966 -0.037 -1.361 RESID 86 (F): -3.324 -0.148 0.938 -1.415 -2.798 -0.215 RESID 87 (S): 1.837 0.101 -0.459 0.402 -0.655 -0.640 RESID 88 (R): 0.655 0.398 -2.031 0.441 -0.976 -0.321 RESID 89 (W): -0.909 0.864 -2.832 -5.022 5.201 -0.045 RESID 90 (P): ----- 0.059 -1.574 -2.333 1.714 ----- RESID 91 (G): 7.186 ----- -2.209 1.945 ----- 1.366 RESID 92 (P): ----- 0.212 -3.112 -1.276 -2.971 ----- RESID 93 (V): 8.822 0.270 -2.887 0.853 0.672 1.318 RESID 94 (T): 7.719 0.618 -1.430 -1.876 0.148 0.788 RESID 95 (F): 3.016 0.655 -0.584 -0.167 1.492 1.477 RESID 96 (V): 1.146 0.035 -0.381 -0.162 0.812 0.445 RESID 97 (F): 4.047 -0.034 -2.792 -0.828 1.514 0.646 RESID 98 (P): ----- -0.983 -3.007 1.232 0.964 ----- RESID 99 (A): -2.465 0.857 -3.342 -0.841 1.662 0.594 RESID 100 (P): ----- ----- -1.227 -2.334 0.853 ----- RESID 101 (A): 6.503 0.161 -2.247 0.411 1.161 0.621 RESID 102 (T): 22.034 -0.087 -0.555 -2.386 0.282 -1.276 RESID 103 (T): 8.450 -0.064 -3.124 0.865 0.112 0.136 RESID 104 (P): ----- ----- 0.799 -0.573 -1.327 ----- RESID 105 (R): 9.573 0.324 1.136 -0.994 -0.686 1.220 RESID 106 (W): -4.170 -0.155 -2.782 1.851 -3.365 -0.888 RESID 107 (L): 6.790 0.131 -2.789 -3.050 4.780 -0.846 RESID 108 (T): -3.832 -0.525 2.524 0.180 -2.856 -0.218 RESID 109 (G): 2.667 ----- -0.394 -0.956 ----- 0.029 RESID 110 (R): 5.283 -0.282 -2.997 -0.685 -2.302 0.606 RESID 111 (F): 6.921 -0.198 -0.892 0.718 -1.202 -0.718 RESID 112 (D): 0.791 0.569 -0.817 -1.344 1.165 2.249 RESID 113 (S): -0.082 -0.182 -2.141 -0.571 0.560 -0.703 RESID 114 (L): 7.377 -0.260 -3.908 0.448 2.947 0.816 RESID 115 (A): 9.119 0.483 -2.408 -1.779 1.370 0.200 RESID 116 (V): -9.221 1.018 -0.176 -2.487 -1.035 0.500 RESID 117 (R): 0.789 0.039 -2.131 2.251 2.608 0.072 RESID 118 (V): ----- -1.291 -2.487 -0.203 -3.763 ----- RESID 119 (T): -1.256 -0.216 -3.030 -0.707 -1.433 -1.509 RESID 120 (D): -5.855 -0.411 1.923 -1.792 0.693 -0.007 RESID 121 (H): 11.490 ----- 0.061 0.436 1.813 0.250 RESID 122 (P): ----- -0.801 -4.631 3.515 -0.796 ----- RESID 123 (L): 3.738 0.065 -1.376 1.206 0.474 0.117 RESID 124 (V): 3.582 -0.529 -0.934 0.761 0.159 -0.327 RESID 125 (V): 3.338 -0.462 -1.707 1.125 1.027 1.185 RESID 126 (A): -0.614 0.045 -0.335 0.284 -0.135 -0.778 RESID 127 (L): 4.302 -0.219 -1.985 0.839 0.485 0.930 RESID 128 (C): 0.439 -0.215 0.356 2.128 -0.137 0.071 RESID 129 (Q): 1.729 -0.176 -1.425 0.686 0.857 -0.119 RESID 130 (A): 0.259 -0.031 -1.703 0.006 0.648 0.046 RESID 131 (Y): 0.803 0.195 -1.698 -1.946 0.391 1.101 RESID 132 (G): 0.437 ----- -2.464 -0.397 ----- -0.247 RESID 133 (K): 2.282 -0.164 -4.750 1.468 -1.694 -0.029 RESID 134 (P): ----- 0.367 -4.073 -1.269 1.503 ----- RESID 135 (L): -7.810 -0.307 1.279 -0.111 -0.172 -0.301 RESID 136 (V): -1.072 0.167 0.207 1.513 0.393 -0.940 RESID 137 (S): 1.449 -0.252 -1.584 2.074 1.815 0.468 RESID 138 (T): 2.585 0.026 -2.606 -0.993 -2.816 -0.665 RESID 139 (S): ----- -0.330 -1.163 1.519 -0.569 ----- RESID 140 (A): 1.449 0.196 -5.799 -2.963 -2.246 0.080 RESID 141 (N): 6.542 0.464 -1.250 0.770 2.207 -0.332 RESID 142 (L): 2.907 -0.360 -1.030 -0.023 -3.564 0.450 RESID 143 (S): 3.479 -0.353 -0.253 -0.081 -0.682 0.550 RESID 144 (G): 9.041 ----- -0.929 0.329 ----- 0.833 RESID 145 (L): 0.484 0.014 -2.271 0.632 -2.243 0.242 RESID 147 (P): ----- ----- -0.708 0.371 -0.142 ----- RESID 148 (C): 4.161 -0.245 -1.178 3.148 4.771 -0.113 RESID 149 (R): 1.248 0.549 -1.303 -0.984 2.161 1.573 RESID 150 (T): 2.195 1.146 -1.893 -0.214 1.372 0.160 RESID 151 (V): 5.947 ----- -1.063 0.685 0.286 0.038 RESID 152 (D): 0.815 -0.082 -0.034 0.255 -0.040 0.066 RESID 153 (E): 1.932 -0.090 -1.316 0.679 -0.150 -0.368 RESID 154 (V): 1.421 0.191 -0.755 0.476 -0.558 -0.220 RESID 155 (R): 0.104 -0.480 -0.843 -0.405 -0.054 0.273 RESID 156 (A): 2.257 -0.187 -1.693 0.758 -0.172 -0.236 RESID 157 (Q): -0.047 -0.401 -1.216 1.206 0.293 -0.546 RESID 158 (F): -1.038 -0.744 -0.101 0.147 -2.604 0.326 RESID 159 (G): 3.457 ----- -1.201 -0.312 ----- -0.177 RESID 160 (A): 0.825 -0.501 -1.154 0.557 -0.577 0.648 RESID 161 (A): 2.515 0.461 -0.064 -1.559 0.833 -0.071 RESID 162 (F): 13.898 -0.268 -1.009 -1.311 1.337 -0.245 RESID 163 (P): ----- -0.205 -1.883 -0.274 -0.203 ----- RESID 164 (V): 12.206 0.520 -1.257 -0.418 -0.403 0.956 RESID 165 (V): 14.026 -0.055 -2.284 0.576 1.529 0.658 RESID 166 (P): ----- -0.097 -2.324 -1.430 -0.036 ----- RESID 167 (G): -5.391 ----- -2.648 -1.058 ----- -1.249 RESID 168 (E): 0.027 0.089 1.733 -1.011 0.645 0.056 RESID 169 (T): -4.026 -0.103 -2.302 0.210 0.803 0.468 RESID 170 (G): -5.675 ----- -0.605 0.638 ----- -0.296 RESID 171 (G): 1.075 ----- -0.725 0.998 ----- -0.095 RESID 172 (R): -0.613 -0.191 -0.741 1.517 -0.322 -0.599 RESID 173 (L): 5.635 0.378 -0.653 -0.731 1.613 0.427 RESID 174 (N): 2.386 0.617 -2.390 -2.584 2.880 -0.550 RESID 175 (P): ----- 0.730 -1.560 -0.290 -0.063 ----- RESID 176 (S): 0.672 -0.309 -0.704 1.467 1.115 0.064 RESID 177 (E): 2.528 -0.224 -1.843 0.881 -2.218 -0.329 RESID 178 (I): 8.138 -0.323 -1.232 0.976 -1.533 0.010 RESID 179 (R): 2.952 0.184 -1.267 0.185 0.008 0.491 RESID 180 (D): 2.657 -0.262 -0.602 -0.070 3.124 -0.092 RESID 181 (A): 2.581 -0.439 -3.074 0.873 0.115 0.351 RESID 182 (L): -2.179 -0.066 -0.615 -0.602 -0.019 0.276 RESID 183 (T): -4.213 0.097 -1.152 -1.367 0.014 -0.046 RESID 184 (G): 0.106 ----- -1.846 0.133 ----- 0.130 RESID 185 (E): 3.488 0.055 -1.653 -1.045 1.258 0.358 RESID 186 (L): 2.753 -0.371 -0.277 2.293 -1.868 0.563 RESID 187 (F): 7.465 -0.522 -3.026 0.796 1.717 0.402 RESID 188 (R): 4.846 -0.002 -4.147 -2.418 1.623 -0.415 RESID 189 (Q): 4.611 -0.162 -2.396 -0.819 0.606 -0.200 DATA CS_STAT_INFO N RMS: 4.756 ppm Count: 168 Average Difference: -1.639 +/- 4.479 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 186 Average Difference: -0.002 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.988 ppm Count: 186 Average Difference: 1.409 +/- 1.407 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 186 Average Difference: 0.151 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 1.765 ppm Count: 174 Average Difference: -0.099 +/- 1.768 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 168 Average Difference: -0.028 +/- 0.674 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.830 -0.207 RESID 3 (N): C 174.127 174.127 175.595 -1.468 RESID 3 (N): CA 53.199 53.199 52.931 0.268 RESID 3 (N): CB 38.892 38.892 38.463 0.429 RESID 4 (N): N 121.054 121.054 119.969 1.085 RESID 4 (N): HA 4.636 4.636 4.509 0.127 RESID 4 (N): C 173.961 173.961 177.013 -3.052 RESID 4 (N): CA 54.075 54.075 56.042 -1.967 RESID 4 (N): CB 38.287 38.287 38.531 -0.244 RESID 4 (N): H 8.567 8.567 8.584 -0.017 RESID 5 (L): N 123.529 123.529 119.405 4.124 RESID 5 (L): HA 4.151 4.151 3.963 0.188 RESID 5 (L): C 177.157 177.157 178.585 -1.428 RESID 5 (L): CA 56.708 56.708 58.376 -1.667 RESID 5 (L): CB 41.788 41.788 41.596 0.192 RESID 5 (L): H 8.084 8.084 8.091 -0.007 RESID 6 (Q): N 122.323 122.323 118.385 3.938 RESID 6 (Q): HA 4.062 4.062 3.911 0.151 RESID 6 (Q): C 175.439 175.439 177.954 -2.515 RESID 6 (Q): CA 57.994 57.994 59.241 -1.247 RESID 6 (Q): CB 28.954 28.954 28.493 0.461 RESID 6 (Q): H 8.310 8.310 8.384 -0.074 RESID 7 (R): N 122.314 122.314 119.929 2.385 RESID 7 (R): HA 4.023 4.023 3.993 0.030 RESID 7 (R): C 177.094 177.094 178.383 -1.289 RESID 7 (R): CA 58.748 58.748 59.603 -0.855 RESID 7 (R): CB 29.783 29.783 30.096 -0.313 RESID 7 (R): H 8.164 8.164 8.109 0.055 RESID 8 (D): N 122.398 122.398 119.773 2.625 RESID 8 (D): HA 4.420 4.420 4.467 -0.047 RESID 8 (D): C 176.645 176.645 178.147 -1.502 RESID 8 (D): CA 56.286 56.286 57.293 -1.007 RESID 8 (D): CB 40.228 40.228 40.565 -0.337 RESID 8 (D): H 8.330 8.330 8.360 -0.030 RESID 9 (A): N 126.091 126.091 122.514 3.577 RESID 9 (A): HA 4.161 4.161 4.013 0.148 RESID 9 (A): C 179.393 179.393 179.748 -0.355 RESID 9 (A): CA 54.876 54.876 55.364 -0.488 RESID 9 (A): CB 18.839 18.839 18.723 0.116 RESID 9 (A): H 8.191 8.191 7.849 0.342 RESID 10 (I): N 121.817 121.817 119.385 2.432 RESID 10 (I): HA 3.525 3.525 3.676 -0.151 RESID 10 (I): C 175.414 175.414 177.870 -2.456 RESID 10 (I): CA 64.916 64.916 65.305 -0.389 RESID 10 (I): CB 37.411 37.411 37.902 -0.491 RESID 10 (I): H 8.177 8.177 8.046 0.131 RESID 11 (A): N 123.770 123.770 122.583 1.187 RESID 11 (A): HA 3.946 3.946 3.967 -0.021 RESID 11 (A): C 178.972 178.972 179.200 -0.228 RESID 11 (A): CA 55.432 55.432 55.239 0.193 RESID 11 (A): CB 17.861 17.861 18.129 -0.268 RESID 11 (A): H 7.906 7.906 8.537 -0.631 RESID 12 (A): N 120.766 120.766 120.868 -0.102 RESID 12 (A): HA 4.081 4.081 4.016 0.065 RESID 12 (A): C 178.989 178.989 179.248 -0.259 RESID 12 (A): CA 54.654 54.654 54.887 -0.233 RESID 12 (A): CB 17.682 17.682 18.419 -0.737 RESID 12 (A): H 7.922 7.922 8.152 -0.230 RESID 13 (A): N 123.093 123.093 122.089 1.004 RESID 13 (A): HA 3.783 3.783 4.016 -0.233 RESID 13 (A): C 177.735 177.735 179.727 -1.992 RESID 13 (A): CA 54.752 54.752 55.487 -0.736 RESID 13 (A): CB 18.359 18.359 18.710 -0.351 RESID 13 (A): H 7.793 7.793 7.701 0.092 RESID 14 (I): N 120.835 120.835 114.582 6.253 RESID 14 (I): HA 3.094 3.094 3.762 -0.668 RESID 14 (I): C 176.036 176.036 177.503 -1.467 RESID 14 (I): CA 65.331 65.331 64.797 0.534 RESID 14 (I): CB 37.710 37.710 37.490 0.220 RESID 14 (I): H 8.101 8.101 8.072 0.028 RESID 15 (D): N 121.557 121.557 122.082 -0.525 RESID 15 (D): HA 4.379 4.379 4.399 -0.020 RESID 15 (D): C 177.414 177.414 178.786 -1.372 RESID 15 (D): CA 57.885 57.885 57.593 0.291 RESID 15 (D): CB 39.705 39.705 40.223 -0.518 RESID 15 (D): H 7.456 7.456 8.375 -0.919 RESID 16 (V): N 121.544 121.544 120.147 1.397 RESID 16 (V): HA 3.454 3.454 3.721 -0.267 RESID 16 (V): C 178.087 178.087 178.302 -0.215 RESID 16 (V): CA 66.500 66.500 66.230 0.270 RESID 16 (V): CB 31.134 31.134 31.580 -0.446 RESID 16 (V): H 7.146 7.146 8.009 -0.863 RESID 17 (L): N 123.377 123.377 121.788 1.589 RESID 17 (L): HA 4.511 4.511 3.977 0.534 RESID 17 (L): C 181.580 181.580 178.557 3.023 RESID 17 (L): CA 57.454 57.454 58.251 -0.797 RESID 17 (L): CB 40.991 40.991 42.026 -1.035 RESID 17 (L): H 8.503 8.503 7.906 0.597 RESID 18 (N): N 121.118 121.118 116.742 4.376 RESID 18 (N): HA 4.723 4.723 4.612 0.111 RESID 18 (N): C 174.689 174.689 177.449 -2.760 RESID 18 (N): CA 54.922 54.922 55.084 -0.162 RESID 18 (N): CB 38.039 38.039 38.839 -0.800 RESID 18 (N): H 8.773 8.773 8.162 0.611 RESID 19 (E): N 122.095 122.095 118.650 3.445 RESID 19 (E): HA 4.414 4.414 4.204 0.210 RESID 19 (E): C 173.511 173.511 176.120 -2.609 RESID 19 (E): CA 56.045 56.045 57.556 -1.511 RESID 19 (E): CB 29.558 29.558 30.276 -0.718 RESID 19 (E): H 7.585 7.585 8.384 -0.799 RESID 20 (E): N 112.784 112.784 115.859 -3.075 RESID 20 (E): HA 3.921 3.921 4.017 -0.096 RESID 20 (E): C 173.674 173.674 174.670 -0.996 RESID 20 (E): CA 57.588 57.588 56.954 0.634 RESID 20 (E): CB 26.401 26.401 27.814 -1.413 RESID 20 (E): H 7.981 7.981 8.396 -0.415 RESID 21 (R): N 117.844 117.844 115.082 2.762 RESID 21 (R): HA 4.602 4.602 4.693 -0.091 RESID 21 (R): C 172.958 172.958 174.453 -1.495 RESID 21 (R): CA 54.453 54.453 54.185 0.268 RESID 21 (R): CB 33.313 33.313 31.981 1.332 RESID 21 (R): H 6.939 6.939 7.328 -0.389 RESID 22 (V): N 119.997 119.997 121.199 -1.202 RESID 22 (V): HA 4.358 4.358 4.381 -0.023 RESID 22 (V): C 173.302 173.302 175.842 -2.540 RESID 22 (V): CA 61.144 61.144 61.841 -0.697 RESID 22 (V): CB 33.697 33.697 32.309 1.388 RESID 22 (V): H 7.306 7.306 8.282 -0.976 RESID 23 (I): N 116.971 116.971 122.155 -5.184 RESID 23 (I): HA 4.782 4.782 4.706 0.076 RESID 23 (I): C 172.762 172.762 174.429 -1.667 RESID 23 (I): CA 58.765 58.765 58.453 0.312 RESID 23 (I): CB 42.618 42.618 41.009 1.609 RESID 23 (I): H 8.115 8.115 8.757 -0.642 RESID 24 (A): N 123.094 123.094 122.886 0.208 RESID 24 (A): HA 5.851 5.851 4.322 1.529 RESID 24 (A): C 175.197 175.197 176.283 -1.086 RESID 24 (A): CA 49.902 49.902 52.494 -2.592 RESID 24 (A): CB 22.442 22.442 19.244 3.198 RESID 24 (A): H 8.439 8.439 8.502 -0.063 RESID 25 (Y): N 117.844 117.844 125.418 -7.574 RESID 25 (Y): HA 5.044 5.044 4.917 0.127 RESID 25 (Y): C 168.534 168.534 172.891 -4.357 RESID 25 (Y): CA 54.646 54.646 54.782 -0.136 RESID 25 (Y): CB 36.141 36.141 42.089 -5.948 RESID 25 (Y): H 8.491 8.491 8.562 -0.071 RESID 26 (P): HA 3.588 3.588 4.387 -0.799 RESID 26 (P): C 172.404 172.404 174.928 -2.524 RESID 26 (P): CA 62.435 62.435 62.145 0.290 RESID 26 (P): CB 30.815 30.815 33.142 -2.327 RESID 27 (T): N 106.959 106.959 115.189 -8.230 RESID 27 (T): HA 3.892 3.892 4.468 -0.576 RESID 27 (T): C 172.016 172.016 175.040 -3.024 RESID 27 (T): CA 60.004 60.004 61.055 -1.051 RESID 27 (T): CB 69.546 69.546 71.887 -2.341 RESID 27 (T): H 6.124 6.124 7.761 -1.637 RESID 28 (E): N 122.315 122.315 126.172 -3.857 RESID 28 (E): C 174.617 174.617 175.303 -0.686 RESID 28 (E): CA 62.740 62.740 57.016 5.724 RESID 28 (E): CB 28.441 28.441 27.768 0.673 RESID 28 (E): H 10.237 10.237 9.040 1.197 RESID 29 (A): N 119.826 119.826 119.908 -0.082 RESID 29 (A): HA 4.820 4.820 4.285 0.535 RESID 29 (A): C 175.465 175.465 174.948 0.517 RESID 29 (A): CA 52.585 52.585 52.470 0.115 RESID 29 (A): CB 22.223 22.223 20.770 1.453 RESID 29 (A): H 8.934 8.934 7.847 1.087 RESID 30 (V): N 109.492 109.492 118.404 -8.912 RESID 30 (V): HA 4.793 4.793 4.197 0.596 RESID 30 (V): C 175.765 175.765 174.758 1.007 RESID 30 (V): CA 58.590 58.590 61.035 -2.445 RESID 30 (V): CB 35.927 35.927 34.328 1.599 RESID 30 (V): H 7.409 7.409 7.784 -0.375 RESID 31 (F): N 124.493 124.493 124.891 -0.398 RESID 31 (F): HA 4.250 4.250 4.276 -0.026 RESID 31 (F): C 173.267 173.267 176.436 -3.169 RESID 31 (F): CA 59.713 59.713 60.404 -0.691 RESID 31 (F): CB 39.198 39.198 39.372 -0.174 RESID 31 (F): H 9.269 9.269 8.554 0.715 RESID 32 (G): N 111.549 111.549 107.679 3.870 RESID 32 (G): C 171.892 171.892 172.414 -0.522 RESID 32 (G): CA 42.889 42.889 45.087 -2.198 RESID 32 (G): H 9.239 9.239 8.061 1.178 RESID 33 (V): N 112.436 112.436 113.872 -1.436 RESID 33 (V): HA 5.368 5.368 5.320 0.048 RESID 33 (V): C 173.984 173.984 174.049 -0.065 RESID 33 (V): CA 58.888 58.888 58.605 0.283 RESID 33 (V): CB 34.559 34.559 35.362 -0.803 RESID 33 (V): H 8.642 8.642 8.863 -0.221 RESID 34 (G): N 106.139 106.139 106.146 -0.007 RESID 34 (G): C 169.405 169.405 171.803 -2.398 RESID 34 (G): CA 46.446 46.446 44.607 1.839 RESID 34 (G): H 8.770 8.770 8.924 -0.154 RESID 35 (C): N 111.171 111.171 115.362 -4.191 RESID 35 (C): HA 4.732 4.732 4.899 -0.167 RESID 35 (C): C 169.522 169.522 172.710 -3.188 RESID 35 (C): CA 55.449 55.449 56.320 -0.871 RESID 35 (C): CB 31.276 31.276 30.102 1.174 RESID 35 (C): H 6.970 6.970 8.485 -1.515 RESID 36 (D): N 122.294 122.294 120.439 1.855 RESID 36 (D): C 173.912 173.912 174.376 -0.464 RESID 36 (D): CA 51.711 51.711 51.245 0.466 RESID 36 (D): CB 42.608 42.608 40.248 2.360 RESID 36 (D): H 8.649 8.649 8.333 0.316 RESID 37 (P): HA 4.448 4.448 4.126 0.322 RESID 37 (P): C 175.124 175.124 176.313 -1.189 RESID 37 (P): CA 64.167 64.167 63.718 0.449 RESID 37 (P): CB 32.747 32.747 32.286 0.461 RESID 38 (D): N 115.438 115.438 118.630 -3.192 RESID 38 (D): HA 4.875 4.875 4.438 0.437 RESID 38 (D): C 174.513 174.513 174.858 -0.345 RESID 38 (D): CA 54.803 54.803 55.233 -0.430 RESID 38 (D): CB 41.797 41.797 40.200 1.597 RESID 38 (D): H 8.264 8.264 8.273 -0.009 RESID 39 (S): N 116.126 116.126 118.452 -2.326 RESID 39 (S): HA 4.644 4.644 4.561 0.083 RESID 39 (S): C 171.643 171.643 174.362 -2.719 RESID 39 (S): CA 55.128 55.128 57.847 -2.719 RESID 39 (S): CB 62.124 62.124 65.626 -3.502 RESID 39 (S): H 7.183 7.183 7.900 -0.717 RESID 40 (E): N 133.762 133.762 124.560 9.202 RESID 40 (E): C 176.461 176.461 177.598 -1.137 RESID 40 (E): CA 59.315 59.315 59.245 0.070 RESID 40 (E): CB 28.593 28.593 29.160 -0.567 RESID 40 (E): H 8.418 8.418 8.711 -0.293 RESID 41 (T): N 115.160 115.160 115.443 -0.283 RESID 41 (T): HA 3.485 3.485 4.011 -0.526 RESID 41 (T): C 174.834 174.834 175.689 -0.855 RESID 41 (T): CA 66.112 66.112 65.512 0.600 RESID 41 (T): CB 68.691 68.691 68.103 0.588 RESID 41 (T): H 7.809 7.809 8.116 -0.307 RESID 42 (A): N 127.352 127.352 124.015 3.337 RESID 42 (A): HA 3.811 3.811 4.085 -0.274 RESID 42 (A): C 177.238 177.238 179.405 -2.167 RESID 42 (A): CA 55.584 55.584 54.975 0.609 RESID 42 (A): CB 19.041 19.041 17.898 1.143 RESID 42 (A): H 8.513 8.513 8.000 0.513 RESID 43 (V): N 119.488 119.488 119.209 0.279 RESID 43 (V): HA 3.947 3.947 3.640 0.307 RESID 43 (V): C 177.114 177.114 177.623 -0.509 RESID 43 (V): CA 66.748 66.748 66.189 0.559 RESID 43 (V): CB 30.928 30.928 31.972 -1.044 RESID 43 (V): H 8.072 8.072 7.336 0.736 RESID 44 (M): N 119.188 119.188 118.170 1.018 RESID 44 (M): HA 4.343 4.343 4.024 0.319 RESID 44 (M): C 179.321 179.321 178.378 0.943 RESID 44 (M): CA 57.535 57.535 59.593 -2.058 RESID 44 (M): CB 29.601 29.601 32.582 -2.981 RESID 44 (M): H 8.632 8.632 7.970 0.662 RESID 45 (R): N 123.343 123.343 119.780 3.563 RESID 45 (R): HA 4.085 4.085 4.042 0.043 RESID 45 (R): C 178.077 178.077 178.651 -0.574 RESID 45 (R): CA 59.984 59.984 59.148 0.836 RESID 45 (R): CB 29.426 29.426 29.768 -0.342 RESID 45 (R): H 7.895 7.895 8.524 -0.629 RESID 46 (L): N 126.501 126.501 121.406 5.095 RESID 46 (L): HA 3.878 3.878 4.167 -0.289 RESID 46 (L): C 176.844 176.844 178.483 -1.639 RESID 46 (L): CA 59.415 59.415 57.661 1.754 RESID 46 (L): CB 41.523 41.523 41.738 -0.215 RESID 46 (L): H 8.337 8.337 7.915 0.422 RESID 47 (L): N 121.230 121.230 117.510 3.720 RESID 47 (L): HA 3.872 3.872 4.056 -0.184 RESID 47 (L): C 178.703 178.703 178.580 0.123 RESID 47 (L): CA 58.419 58.419 56.951 1.468 RESID 47 (L): CB 39.694 39.694 41.788 -2.094 RESID 47 (L): H 9.058 9.058 8.253 0.805 RESID 48 (E): N 121.525 121.525 119.437 2.088 RESID 48 (E): HA 4.068 4.068 4.097 -0.029 RESID 48 (E): C 178.367 178.367 178.299 0.068 RESID 48 (E): CA 59.087 59.087 58.930 0.157 RESID 48 (E): CB 29.436 29.436 29.969 -0.533 RESID 48 (E): H 8.227 8.227 7.774 0.453 RESID 49 (L): N 123.333 123.333 117.590 5.743 RESID 49 (L): HA 4.116 4.116 4.296 -0.180 RESID 49 (L): C 177.466 177.466 178.673 -1.207 RESID 49 (L): CA 57.929 57.929 57.101 0.828 RESID 49 (L): CB 42.643 42.643 42.177 0.466 RESID 49 (L): H 7.939 7.939 7.818 0.121 RESID 50 (K): N 114.639 114.639 118.102 -3.463 RESID 50 (K): HA 4.051 4.051 4.221 -0.170 RESID 50 (K): C 173.967 173.967 176.720 -2.753 RESID 50 (K): CA 55.960 55.960 56.895 -0.935 RESID 50 (K): CB 31.615 31.615 32.558 -0.943 RESID 50 (K): H 7.746 7.746 7.799 -0.053 RESID 51 (Q): N 120.082 120.082 117.014 3.068 RESID 51 (Q): HA 4.579 4.579 3.987 0.592 RESID 51 (Q): C 173.267 173.267 175.235 -1.968 RESID 51 (Q): CA 56.828 56.828 56.677 0.151 RESID 51 (Q): CB 26.439 26.439 27.117 -0.678 RESID 51 (Q): H 8.057 8.057 8.164 -0.106 RESID 52 (R): N 123.269 123.269 118.683 4.586 RESID 52 (R): HA 4.951 4.951 4.436 0.515 RESID 52 (R): C 172.109 172.109 174.717 -2.608 RESID 52 (R): CA 52.358 52.358 56.953 -4.595 RESID 52 (R): CB 34.449 34.449 29.002 5.447 RESID 52 (R): H 8.146 8.146 8.452 -0.306 RESID 53 (P): HA 3.942 3.942 4.500 -0.558 RESID 53 (P): C 177.456 177.456 177.933 -0.477 RESID 53 (P): CA 62.416 62.416 64.528 -2.112 RESID 53 (P): CB 32.547 32.547 31.328 1.219 RESID 54 (V): N 125.681 125.681 120.481 5.200 RESID 54 (V): HA 4.732 4.732 3.608 1.124 RESID 54 (V): C 174.627 174.627 176.956 -2.329 RESID 54 (V): CA 63.252 63.252 66.162 -2.910 RESID 54 (V): CB 32.246 32.246 31.951 0.295 RESID 54 (V): H 8.871 8.871 7.799 1.072 RESID 55 (D): N 117.827 117.827 117.151 0.676 RESID 55 (D): HA 4.257 4.257 4.599 -0.342 RESID 55 (D): C 176.255 176.255 178.349 -2.094 RESID 55 (D): CA 55.477 55.477 56.445 -0.968 RESID 55 (D): CB 41.176 41.176 40.819 0.357 RESID 55 (D): H 8.063 8.063 7.977 0.086 RESID 56 (K): N 119.330 119.330 118.851 0.479 RESID 56 (K): HA 4.261 4.261 4.126 0.135 RESID 56 (K): C 176.149 176.149 177.152 -1.003 RESID 56 (K): CA 59.494 59.494 57.148 2.346 RESID 56 (K): CB 32.755 32.755 33.050 -0.295 RESID 56 (K): H 7.071 7.071 8.118 -1.047 RESID 57 (G): N 107.729 107.729 108.543 -0.814 RESID 57 (G): C 170.742 170.742 174.430 -3.688 RESID 57 (G): CA 43.946 43.946 44.784 -0.838 RESID 57 (G): H 7.078 7.078 7.982 -0.904 RESID 58 (L): N 121.988 121.988 121.283 0.705 RESID 58 (L): HA 4.798 4.798 4.672 0.126 RESID 58 (L): C 173.446 173.446 176.015 -2.569 RESID 58 (L): CA 53.591 53.591 55.760 -2.168 RESID 58 (L): CB 47.742 47.742 42.503 5.239 RESID 58 (L): H 8.558 8.558 8.040 0.518 RESID 59 (I): N 121.051 121.051 116.250 4.801 RESID 59 (I): HA 4.754 4.754 4.919 -0.165 RESID 59 (I): C 175.134 175.134 175.430 -0.296 RESID 59 (I): CA 59.809 59.809 59.632 0.177 RESID 59 (I): CB 33.350 33.350 40.073 -6.723 RESID 59 (I): H 7.588 7.588 7.500 0.088 RESID 60 (L): N 123.383 123.383 123.341 0.042 RESID 60 (L): HA 5.149 5.149 4.812 0.337 RESID 60 (L): C 173.283 173.283 175.000 -1.717 RESID 60 (L): CA 53.068 53.068 53.572 -0.504 RESID 60 (L): CB 44.011 44.011 45.346 -1.335 RESID 60 (L): H 8.085 8.085 8.032 0.053 RESID 61 (I): N 124.485 124.485 121.623 2.862 RESID 61 (I): HA 5.325 5.325 5.217 0.108 RESID 61 (I): C 171.260 171.260 173.654 -2.394 RESID 61 (I): CA 58.623 58.623 58.505 0.118 RESID 61 (I): CB 43.049 43.049 42.237 0.812 RESID 61 (I): H 9.220 9.220 8.338 0.882 RESID 62 (A): N 125.122 125.122 130.124 -5.002 RESID 62 (A): HA 5.169 5.169 4.971 0.198 RESID 62 (A): C 174.244 174.244 175.657 -1.413 RESID 62 (A): CA 50.801 50.801 50.363 0.438 RESID 62 (A): CB 24.610 24.610 22.315 2.295 RESID 62 (A): H 8.150 8.150 8.706 -0.556 RESID 63 (A): N 118.365 118.365 124.264 -5.899 RESID 63 (A): HA 4.133 4.133 4.614 -0.481 RESID 63 (A): C 175.974 175.974 176.839 -0.865 RESID 63 (A): CA 52.642 52.642 52.241 0.401 RESID 63 (A): CB 21.447 21.447 19.870 1.577 RESID 63 (A): H 7.854 7.854 8.526 -0.672 RESID 64 (N): N 109.697 109.697 114.864 -5.167 RESID 64 (N): HA 4.410 4.410 4.746 -0.336 RESID 64 (N): C 172.472 172.472 175.214 -2.742 RESID 64 (N): CA 52.031 52.031 51.684 0.347 RESID 64 (N): CB 39.882 39.882 40.456 -0.575 RESID 64 (N): H 7.219 7.219 7.928 -0.709 RESID 65 (Y): N 122.161 122.161 121.511 0.650 RESID 65 (Y): HA 3.796 3.796 4.277 -0.481 RESID 65 (Y): C 175.528 175.528 176.946 -1.418 RESID 65 (Y): CA 60.665 60.665 61.311 -0.646 RESID 65 (Y): CB 39.017 39.017 38.188 0.829 RESID 65 (Y): H 9.144 9.144 8.971 0.173 RESID 66 (E): N 119.993 119.993 119.434 0.559 RESID 66 (E): HA 3.550 3.550 4.131 -0.581 RESID 66 (E): C 177.870 177.870 177.641 0.229 RESID 66 (E): CA 60.267 60.267 59.360 0.907 RESID 66 (E): CB 28.180 28.180 28.653 -0.473 RESID 66 (E): H 8.524 8.524 8.943 -0.419 RESID 67 (Q): N 116.225 116.225 114.462 1.763 RESID 67 (Q): HA 3.968 3.968 4.387 -0.419 RESID 67 (Q): C 175.787 175.787 176.909 -1.122 RESID 67 (Q): CA 58.235 58.235 56.817 1.418 RESID 67 (Q): CB 29.709 29.709 29.422 0.287 RESID 67 (Q): H 7.584 7.584 7.685 -0.101 RESID 68 (L): N 116.389 116.389 119.921 -3.532 RESID 68 (L): HA 4.039 4.039 4.485 -0.446 RESID 68 (L): C 175.857 175.857 177.947 -2.090 RESID 68 (L): CA 55.366 55.366 55.427 -0.061 RESID 68 (L): CB 43.215 43.215 41.667 1.548 RESID 68 (L): H 7.078 7.078 7.947 -0.869 RESID 69 (K): N 120.060 120.060 119.903 0.157 RESID 69 (K): C 172.917 172.917 175.833 -2.916 RESID 69 (K): CA 60.864 60.864 58.673 2.191 RESID 69 (K): CB 30.362 30.362 32.314 -1.952 RESID 69 (K): H 7.033 7.033 7.897 -0.864 RESID 70 (P): HA 4.057 4.057 4.507 -0.450 RESID 70 (P): C 175.731 175.731 176.222 -0.491 RESID 70 (P): CA 64.923 64.923 63.153 1.770 RESID 70 (P): CB 31.155 31.155 32.440 -1.285 RESID 71 (Y): N 113.647 113.647 120.142 -6.495 RESID 71 (Y): HA 3.981 3.981 4.529 -0.548 RESID 71 (Y): C 173.808 173.808 173.894 -0.086 RESID 71 (Y): CA 58.761 58.761 59.017 -0.257 RESID 71 (Y): CB 39.992 39.992 39.421 0.571 RESID 71 (Y): H 7.980 7.980 7.617 0.363 RESID 72 (I): N 111.832 111.832 115.933 -4.101 RESID 72 (I): HA 4.841 4.841 4.287 0.554 RESID 72 (I): C 171.643 171.643 175.463 -3.820 RESID 72 (I): CA 59.436 59.436 59.175 0.261 RESID 72 (I): CB 42.196 42.196 41.366 0.830 RESID 72 (I): H 7.229 7.229 7.409 -0.180 RESID 73 (D): N 120.903 120.903 121.107 -0.204 RESID 73 (D): HA 4.941 4.941 4.405 0.536 RESID 73 (D): C 173.021 173.021 176.020 -2.999 RESID 73 (D): CA 52.141 52.141 55.670 -3.530 RESID 73 (D): CB 41.300 41.300 40.972 0.328 RESID 73 (D): H 8.401 8.401 8.865 -0.464 RESID 74 (D): N 123.004 123.004 114.448 8.556 RESID 74 (D): HA 4.879 4.879 4.365 0.514 RESID 74 (D): C 178.709 178.709 175.693 3.016 RESID 74 (D): CA 52.365 52.365 55.311 -2.946 RESID 74 (D): CB 41.747 41.747 39.991 1.756 RESID 74 (D): H 8.182 8.182 8.428 -0.246 RESID 75 (T): N 113.964 113.964 111.715 2.249 RESID 75 (T): HA 3.906 3.906 4.275 -0.369 RESID 75 (T): C 174.512 174.512 175.491 -0.979 RESID 75 (T): CA 65.218 65.218 63.617 1.601 RESID 75 (T): CB 69.754 69.754 69.184 0.569 RESID 75 (T): H 8.637 8.637 7.949 0.688 RESID 76 (M): N 120.492 120.492 117.134 3.358 RESID 76 (M): HA 4.557 4.557 4.530 0.027 RESID 76 (M): C 174.751 174.751 174.924 -0.173 RESID 76 (M): CA 56.146 56.146 55.806 0.340 RESID 76 (M): CB 29.031 29.031 32.680 -3.649 RESID 76 (M): H 8.885 8.885 7.838 1.047 RESID 77 (L): N 123.094 123.094 122.514 0.580 RESID 77 (L): HA 4.526 4.526 4.478 0.048 RESID 77 (L): C 176.658 176.658 175.499 1.159 RESID 77 (L): CA 55.023 55.023 54.949 0.074 RESID 77 (L): CB 42.544 42.544 42.360 0.184 RESID 77 (L): H 7.255 7.255 7.707 -0.452 RESID 78 (T): N 115.997 115.997 118.047 -2.050 RESID 78 (T): HA 4.448 4.448 4.496 -0.048 RESID 78 (T): C 174.164 174.164 173.884 0.280 RESID 78 (T): CA 60.000 60.000 60.405 -0.405 RESID 78 (T): CB 71.404 71.404 70.943 0.461 RESID 78 (T): H 9.051 9.051 7.959 1.092 RESID 79 (D): N 122.460 122.460 124.229 -1.769 RESID 79 (D): HA 4.196 4.196 4.285 -0.089 RESID 79 (D): C 177.459 177.459 178.068 -0.609 RESID 79 (D): CA 58.036 58.036 57.687 0.349 RESID 79 (D): CB 39.497 39.497 40.480 -0.983 RESID 79 (D): H 8.851 8.851 8.773 0.078 RESID 80 (V): N 120.745 120.745 119.356 1.389 RESID 80 (V): HA 3.729 3.729 3.827 -0.098 RESID 80 (V): C 177.490 177.490 177.743 -0.253 RESID 80 (V): CA 65.525 65.525 65.689 -0.164 RESID 80 (V): CB 31.835 31.835 31.630 0.205 RESID 80 (V): H 7.901 7.901 7.470 0.431 RESID 81 (Q): N 122.889 122.889 119.761 3.128 RESID 81 (Q): HA 3.883 3.883 4.085 -0.202 RESID 81 (Q): C 178.087 178.087 178.168 -0.081 RESID 81 (Q): CA 58.704 58.704 58.882 -0.178 RESID 81 (Q): CB 28.913 28.913 28.226 0.687 RESID 81 (Q): H 7.496 7.496 8.428 -0.932 RESID 82 (R): N 120.341 120.341 118.987 1.354 RESID 82 (R): HA 3.386 3.386 3.955 -0.569 RESID 82 (R): C 175.551 175.551 178.634 -3.083 RESID 82 (R): CA 60.338 60.338 58.457 1.881 RESID 82 (R): CB 29.903 29.903 28.952 0.951 RESID 82 (R): H 8.353 8.353 8.055 0.298 RESID 83 (E): N 119.915 119.915 119.816 0.099 RESID 83 (E): HA 4.100 4.100 4.084 0.016 RESID 83 (E): C 178.015 178.015 178.984 -0.969 RESID 83 (E): CA 59.418 59.418 59.718 -0.300 RESID 83 (E): CB 29.038 29.038 29.442 -0.404 RESID 83 (E): H 8.048 8.048 8.189 -0.141 RESID 84 (T): N 117.730 117.730 116.717 1.013 RESID 84 (T): HA 3.716 3.716 4.067 -0.351 RESID 84 (T): C 174.492 174.492 176.850 -2.358 RESID 84 (T): CA 66.232 66.232 67.332 -1.100 RESID 84 (T): CB 68.511 68.511 68.692 -0.181 RESID 84 (T): H 7.671 7.671 8.389 -0.718 RESID 85 (I): N 124.588 124.588 122.162 2.426 RESID 85 (I): HA 2.742 2.742 3.874 -1.132 RESID 85 (I): C 175.612 175.612 176.688 -1.076 RESID 85 (I): CA 63.623 63.623 64.475 -0.852 RESID 85 (I): CB 38.017 38.017 38.135 -0.118 RESID 85 (I): H 6.983 6.983 8.420 -1.437 RESID 86 (F): N 116.293 116.293 119.354 -3.061 RESID 86 (F): HA 4.204 4.204 4.429 -0.225 RESID 86 (F): C 177.062 177.062 176.558 0.504 RESID 86 (F): CA 59.315 59.315 60.398 -1.083 RESID 86 (F): CB 36.873 36.873 39.942 -3.069 RESID 86 (F): H 8.145 8.145 8.355 -0.210 RESID 87 (S): N 114.633 114.633 113.141 1.492 RESID 87 (S): HA 4.390 4.390 4.338 0.052 RESID 87 (S): C 174.046 174.046 174.488 -0.442 RESID 87 (S): CA 60.671 60.671 60.346 0.325 RESID 87 (S): CB 63.237 63.237 64.010 -0.773 RESID 87 (S): H 7.833 7.833 8.452 -0.619 RESID 88 (R): N 121.555 121.555 121.810 -0.255 RESID 88 (R): HA 4.465 4.465 4.511 -0.046 RESID 88 (R): C 173.240 173.240 175.007 -1.767 RESID 88 (R): CA 55.084 55.084 54.837 0.247 RESID 88 (R): CB 30.441 30.441 29.984 0.457 RESID 88 (R): H 7.616 7.616 7.731 -0.115 RESID 89 (W): N 120.876 120.876 122.362 -1.486 RESID 89 (W): HA 5.433 5.433 4.355 1.078 RESID 89 (W): C 173.605 173.605 174.824 -1.219 RESID 89 (W): CA 51.065 51.065 57.642 -6.577 RESID 89 (W): CB 33.355 33.355 28.023 5.332 RESID 89 (W): H 7.608 7.608 7.790 -0.182 RESID 90 (P): HA 4.485 4.485 4.386 0.099 RESID 90 (P): C 175.311 175.311 176.428 -1.117 RESID 90 (P): CA 61.694 61.694 64.039 -2.345 RESID 90 (P): CB 34.413 34.413 33.176 1.236 RESID 91 (G): N 114.281 114.281 106.140 8.141 RESID 91 (G): C 171.114 171.114 172.549 -1.435 RESID 91 (G): CA 46.487 46.487 44.820 1.667 RESID 91 (G): H 9.473 9.473 7.940 1.533 RESID 92 (P): HA 4.527 4.527 4.562 -0.035 RESID 92 (P): C 173.803 173.803 175.368 -1.565 RESID 92 (P): CA 63.037 63.037 63.106 -0.069 RESID 92 (P): CB 29.092 29.092 32.613 -3.521 RESID 93 (V): N 125.784 125.784 117.372 8.412 RESID 93 (V): HA 4.258 4.258 4.177 0.081 RESID 93 (V): C 171.889 171.889 173.720 -1.831 RESID 93 (V): CA 62.170 62.170 59.450 2.720 RESID 93 (V): CB 34.234 34.234 34.632 -0.398 RESID 93 (V): H 8.807 8.807 7.223 1.584 RESID 94 (T): N 129.210 129.210 123.377 5.833 RESID 94 (T): HA 4.978 4.978 4.427 0.551 RESID 94 (T): C 171.973 171.973 173.129 -1.156 RESID 94 (T): CA 60.880 60.880 62.588 -1.708 RESID 94 (T): CB 69.782 69.782 69.348 0.434 RESID 94 (T): H 8.902 8.902 8.281 0.621 RESID 95 (F): N 125.763 125.763 126.503 -0.740 RESID 95 (F): HA 5.570 5.570 4.925 0.645 RESID 95 (F): C 174.118 174.118 174.506 -0.388 RESID 95 (F): CA 56.558 56.558 56.402 0.156 RESID 95 (F): CB 44.415 44.415 42.536 1.879 RESID 95 (F): H 9.750 9.750 8.118 1.632 RESID 96 (V): N 122.662 122.662 122.009 0.653 RESID 96 (V): HA 4.527 4.527 4.442 0.085 RESID 96 (V): C 174.794 174.794 175.038 -0.244 RESID 96 (V): CA 62.134 62.134 62.251 -0.117 RESID 96 (V): CB 32.127 32.127 31.523 0.605 RESID 96 (V): H 8.896 8.896 8.423 0.473 RESID 97 (F): N 132.248 132.248 127.929 4.319 RESID 97 (F): HA 4.857 4.857 4.948 -0.091 RESID 97 (F): C 171.456 171.456 174.125 -2.669 RESID 97 (F): CA 55.502 55.502 55.757 -0.255 RESID 97 (F): CB 42.120 42.120 40.943 1.177 RESID 97 (F): H 9.319 9.319 8.690 0.629 RESID 98 (P): HA 3.884 3.884 4.713 -0.829 RESID 98 (P): C 172.793 172.793 176.150 -3.357 RESID 98 (P): CA 63.497 63.497 62.457 1.040 RESID 98 (P): CB 32.208 32.208 31.080 1.128 RESID 99 (A): N 126.126 126.126 127.364 -1.238 RESID 99 (A): HA 5.181 5.181 4.411 0.770 RESID 99 (A): C 173.850 173.850 176.180 -2.330 RESID 99 (A): CA 48.477 48.477 49.358 -0.881 RESID 99 (A): CB 20.123 20.123 18.941 1.182 RESID 99 (A): H 8.243 8.243 7.509 0.734 RESID 100 (P): C 175.808 175.808 175.384 0.424 RESID 100 (P): CA 61.719 61.719 63.594 -1.875 RESID 100 (P): CB 33.022 33.022 31.841 1.181 RESID 101 (A): N 123.863 123.863 124.085 -0.222 RESID 101 (A): HA 4.009 4.009 4.451 -0.442 RESID 101 (A): C 176.502 176.502 177.096 -0.594 RESID 101 (A): CA 54.332 54.332 52.265 2.067 RESID 101 (A): CB 18.247 18.247 19.010 -0.763 RESID 101 (A): H 8.817 8.817 8.050 0.767 RESID 102 (T): N 135.451 135.451 110.556 24.895 RESID 102 (T): HA 3.883 3.883 4.233 -0.350 RESID 102 (T): C 174.834 174.834 174.424 0.410 RESID 102 (T): CA 61.910 61.910 64.334 -2.424 RESID 102 (T): CB 68.732 68.732 69.222 -0.490 RESID 102 (T): H 6.937 6.937 7.920 -0.983 RESID 103 (T): N 125.315 125.315 111.969 13.346 RESID 103 (T): HA 4.283 4.283 4.418 -0.135 RESID 103 (T): C 170.368 170.368 172.706 -2.338 RESID 103 (T): CA 62.058 62.058 62.033 0.025 RESID 103 (T): CB 68.276 68.276 68.282 -0.006 RESID 103 (T): H 7.700 7.700 7.598 0.102 RESID 104 (P): C 176.665 176.665 175.652 1.013 RESID 104 (P): CA 62.856 62.856 62.254 0.602 RESID 104 (P): CB 30.340 30.340 31.544 -1.204 RESID 105 (R): N 123.437 123.437 114.358 9.079 RESID 105 (R): HA 4.698 4.698 4.297 0.401 RESID 105 (R): C 177.178 177.178 175.391 1.787 RESID 105 (R): CA 55.813 55.813 56.367 -0.554 RESID 105 (R): CB 30.248 30.248 30.439 -0.191 RESID 105 (R): H 8.871 8.871 7.682 1.189 RESID 106 (W): N 115.137 115.137 118.241 -3.104 RESID 106 (W): HA 4.473 4.473 4.552 -0.079 RESID 106 (W): C 173.869 173.869 176.045 -2.176 RESID 106 (W): CA 58.917 58.917 58.035 0.882 RESID 106 (W): CB 25.124 25.124 28.134 -3.010 RESID 106 (W): H 6.556 6.556 7.305 -0.749 RESID 107 (L): N 119.252 119.252 114.331 4.921 RESID 107 (L): HA 4.663 4.663 4.603 0.060 RESID 107 (L): C 175.213 175.213 177.324 -2.111 RESID 107 (L): CA 53.023 53.023 55.428 -2.405 RESID 107 (L): CB 45.941 45.941 40.740 5.201 RESID 107 (L): H 7.048 7.048 7.596 -0.548 RESID 108 (T): N 106.849 106.849 109.834 -2.985 RESID 108 (T): HA 4.240 4.240 4.723 -0.483 RESID 108 (T): C 178.353 178.353 174.694 3.659 RESID 108 (T): CA 63.325 63.325 62.807 0.518 RESID 108 (T): CB 69.149 69.149 72.290 -3.140 RESID 108 (T): H 7.240 7.240 7.530 -0.290 RESID 109 (G): N 113.488 113.488 109.340 4.148 RESID 109 (G): C 174.689 174.689 173.868 0.821 RESID 109 (G): CA 46.182 46.182 46.620 -0.438 RESID 109 (G): H 8.415 8.415 8.598 -0.183 RESID 110 (R): N 124.617 124.617 117.031 7.586 RESID 110 (R): HA 4.258 4.258 4.367 -0.109 RESID 110 (R): C 173.194 173.194 174.287 -1.093 RESID 110 (R): CA 56.244 56.244 56.499 -0.255 RESID 110 (R): CB 29.134 29.134 31.302 -2.168 RESID 110 (R): H 8.609 8.609 7.852 0.757 RESID 111 (F): N 122.359 122.359 118.643 3.716 RESID 111 (F): HA 4.569 4.569 4.632 -0.063 RESID 111 (F): C 173.290 173.290 174.473 -1.183 RESID 111 (F): CA 57.377 57.377 56.920 0.457 RESID 111 (F): CB 40.943 40.943 40.181 0.762 RESID 111 (F): H 7.214 7.214 7.711 -0.497 RESID 112 (D): N 123.218 123.218 117.162 6.056 RESID 112 (D): HA 5.128 5.128 4.821 0.307 RESID 112 (D): C 173.995 173.995 174.769 -0.774 RESID 112 (D): CA 52.968 52.968 52.939 0.029 RESID 112 (D): CB 39.898 39.898 39.529 0.369 RESID 112 (D): H 8.633 8.633 8.517 0.116 RESID 113 (S): N 113.789 113.789 114.089 -0.300 RESID 113 (S): HA 5.201 5.201 5.376 -0.175 RESID 113 (S): C 170.482 170.482 173.211 -2.729 RESID 113 (S): CA 56.655 56.655 57.492 -0.837 RESID 113 (S): CB 66.545 66.545 65.935 0.610 RESID 113 (S): H 7.334 7.334 7.733 -0.399 RESID 114 (L): N 123.585 123.585 123.962 -0.377 RESID 114 (L): HA 4.607 4.607 4.743 -0.136 RESID 114 (L): C 172.006 172.006 175.675 -3.669 RESID 114 (L): CA 54.393 54.393 53.720 0.673 RESID 114 (L): CB 47.897 47.897 46.027 1.870 RESID 114 (L): H 9.596 9.596 8.983 0.613 RESID 115 (A): N 134.098 134.098 126.422 7.676 RESID 115 (A): HA 5.040 5.040 4.652 0.388 RESID 115 (A): C 174.244 174.244 176.117 -1.873 RESID 115 (A): CA 50.771 50.771 52.076 -1.305 RESID 115 (A): CB 20.440 20.440 19.105 1.335 RESID 115 (A): H 8.710 8.710 8.804 -0.094 RESID 116 (V): N 114.917 114.917 123.701 -8.784 RESID 116 (V): HA 5.804 5.804 5.068 0.736 RESID 116 (V): C 173.384 173.384 173.800 -0.416 RESID 116 (V): CA 58.466 58.466 60.004 -1.538 RESID 116 (V): CB 35.919 35.919 36.419 -0.500 RESID 116 (V): H 9.200 9.200 8.493 0.707 RESID 117 (R): N 123.415 123.415 122.094 1.321 RESID 117 (R): HA 4.957 4.957 4.816 0.141 RESID 117 (R): C 171.643 171.643 174.002 -2.359 RESID 117 (R): CA 57.332 57.332 54.922 2.410 RESID 117 (R): CB 37.434 37.434 34.961 2.473 RESID 117 (R): H 8.914 8.914 8.838 0.076 RESID 118 (V): HA 3.768 3.768 5.066 -1.298 RESID 118 (V): C 172.451 172.451 174.911 -2.460 RESID 118 (V): CA 60.850 60.850 61.223 -0.373 RESID 118 (V): CB 30.634 30.634 34.129 -3.495 RESID 119 (T): N 119.817 119.817 121.387 -1.570 RESID 119 (T): HA 4.445 4.445 4.673 -0.228 RESID 119 (T): C 169.695 169.695 172.545 -2.850 RESID 119 (T): CA 60.303 60.303 60.283 0.020 RESID 119 (T): CB 69.547 69.547 70.125 -0.578 RESID 119 (T): H 7.220 7.220 8.143 -0.923 RESID 120 (D): N 123.103 123.103 128.941 -5.838 RESID 120 (D): HA 4.430 4.430 5.006 -0.576 RESID 120 (D): C 176.222 176.222 174.814 1.408 RESID 120 (D): CA 51.852 51.852 54.040 -2.188 RESID 120 (D): CB 41.222 41.222 40.723 0.499 RESID 120 (D): H 8.543 8.543 8.800 -0.257 RESID 121 (H): N 130.229 130.229 121.714 8.515 RESID 121 (H): C 173.663 173.663 173.338 0.325 RESID 121 (H): CA 56.695 56.695 56.322 0.373 RESID 121 (H): CB 31.574 31.574 30.355 1.218 RESID 121 (H): H 8.748 8.748 8.561 0.187 RESID 122 (P): HA 3.819 3.819 4.462 -0.643 RESID 122 (P): C 173.058 173.058 177.385 -4.327 RESID 122 (P): CA 65.226 65.226 61.562 3.664 RESID 122 (P): CB 32.133 32.133 32.864 -0.731 RESID 123 (L): N 123.630 123.630 120.066 3.564 RESID 123 (L): HA 4.275 4.275 4.175 0.100 RESID 123 (L): C 176.924 176.924 178.517 -1.593 RESID 123 (L): CA 57.006 57.006 55.541 1.465 RESID 123 (L): CB 42.237 42.237 41.798 0.439 RESID 123 (L): H 8.740 8.740 8.351 0.389 RESID 124 (V): N 121.948 121.948 118.679 3.269 RESID 124 (V): HA 3.185 3.185 3.670 -0.485 RESID 124 (V): C 176.687 176.687 177.542 -0.855 RESID 124 (V): CA 66.715 66.715 65.853 0.862 RESID 124 (V): CB 31.223 31.223 31.657 -0.434 RESID 124 (V): H 7.485 7.485 7.747 -0.262 RESID 125 (V): N 120.958 120.958 118.221 2.737 RESID 125 (V): HA 3.130 3.130 3.642 -0.512 RESID 125 (V): C 175.870 175.870 177.192 -1.322 RESID 125 (V): CA 67.653 67.653 66.557 1.096 RESID 125 (V): CB 31.800 31.800 30.382 1.418 RESID 125 (V): H 8.539 8.539 7.379 1.160 RESID 126 (A): N 121.912 121.912 121.997 -0.085 RESID 126 (A): HA 3.986 3.986 3.936 0.050 RESID 126 (A): C 179.476 179.476 179.793 -0.317 RESID 126 (A): CA 55.299 55.299 54.999 0.300 RESID 126 (A): CB 18.011 18.011 18.075 -0.064 RESID 126 (A): H 7.445 7.445 8.234 -0.789 RESID 127 (L): N 123.493 123.493 119.522 3.971 RESID 127 (L): HA 3.956 3.956 4.222 -0.266 RESID 127 (L): C 176.544 176.544 178.706 -2.162 RESID 127 (L): CA 58.538 58.538 57.365 1.173 RESID 127 (L): CB 42.361 42.361 42.001 0.360 RESID 127 (L): H 8.669 8.669 7.800 0.870 RESID 128 (C): N 118.765 118.765 118.538 0.227 RESID 128 (C): HA 4.196 4.196 4.470 -0.274 RESID 128 (C): C 177.798 177.798 177.546 0.252 RESID 128 (C): CA 65.208 65.208 61.411 3.797 RESID 128 (C): CB 26.945 26.945 26.413 0.532 RESID 128 (C): H 9.001 9.001 8.882 0.119 RESID 129 (Q): N 122.609 122.609 121.207 1.402 RESID 129 (Q): HA 3.804 3.804 4.068 -0.264 RESID 129 (Q): C 176.678 176.678 177.967 -1.289 RESID 129 (Q): CA 59.381 59.381 58.516 0.865 RESID 129 (Q): CB 28.109 28.109 27.228 0.881 RESID 129 (Q): H 8.853 8.853 8.952 -0.099 RESID 130 (A): N 122.827 122.827 122.495 0.332 RESID 130 (A): HA 4.057 4.057 4.084 -0.027 RESID 130 (A): C 177.984 177.984 179.680 -1.696 RESID 130 (A): CA 54.528 54.528 54.528 -0.000 RESID 130 (A): CB 18.767 18.767 18.093 0.674 RESID 130 (A): H 7.779 7.779 7.703 0.076 RESID 131 (Y): N 120.835 120.835 119.247 1.588 RESID 131 (Y): HA 4.449 4.449 4.192 0.257 RESID 131 (Y): C 175.445 175.445 176.691 -1.246 RESID 131 (Y): CA 57.732 57.732 59.889 -2.158 RESID 131 (Y): CB 39.526 39.526 38.947 0.579 RESID 131 (Y): H 8.961 8.961 7.928 1.033 RESID 132 (G): N 105.241 105.241 105.267 -0.026 RESID 132 (G): C 171.502 171.502 174.007 -2.505 RESID 132 (G): CA 44.783 44.783 45.318 -0.535 RESID 132 (G): H 8.031 8.031 8.092 -0.061 RESID 133 (K): N 120.840 120.840 118.715 2.125 RESID 133 (K): HA 4.594 4.594 4.784 -0.190 RESID 133 (K): C 169.249 169.249 174.035 -4.786 RESID 133 (K): CA 54.472 54.472 53.131 1.341 RESID 133 (K): CB 33.454 33.454 34.998 -1.544 RESID 133 (K): H 7.577 7.577 7.573 0.004 RESID 134 (P): HA 4.733 4.733 4.297 0.436 RESID 134 (P): C 171.449 171.449 175.563 -4.114 RESID 134 (P): CA 62.111 62.111 63.599 -1.488 RESID 134 (P): CB 33.825 33.825 32.312 1.513 RESID 135 (L): N 113.273 113.273 120.452 -7.179 RESID 135 (L): HA 4.799 4.799 5.043 -0.244 RESID 135 (L): C 177.456 177.456 175.787 1.669 RESID 135 (L): CA 52.729 52.729 53.265 -0.536 RESID 135 (L): CB 45.694 45.694 46.140 -0.446 RESID 135 (L): H 8.047 8.047 8.389 -0.342 RESID 136 (V): N 121.108 121.108 123.359 -2.251 RESID 136 (V): HA 4.373 4.373 4.456 -0.083 RESID 136 (V): C 174.541 174.541 174.425 0.116 RESID 136 (V): CA 63.623 63.623 61.899 1.724 RESID 136 (V): CB 32.755 32.755 32.398 0.357 RESID 136 (V): H 7.445 7.445 8.307 -0.862 RESID 137 (S): N 122.661 122.661 119.573 3.088 RESID 137 (S): HA 4.884 4.884 5.206 -0.322 RESID 137 (S): C 172.078 172.078 173.390 -1.312 RESID 137 (S): CA 58.578 58.578 56.520 2.058 RESID 137 (S): CB 66.225 66.225 64.858 1.367 RESID 137 (S): H 8.949 8.949 8.505 0.444 RESID 138 (T): N 123.977 123.977 121.601 2.376 RESID 138 (T): HA 4.732 4.732 4.711 0.021 RESID 138 (T): C 171.239 171.239 173.682 -2.443 RESID 138 (T): CA 59.571 59.571 60.938 -1.367 RESID 138 (T): CB 69.570 69.570 71.844 -2.274 RESID 138 (T): H 8.361 8.361 8.947 -0.586 RESID 139 (S): HA 4.097 4.097 4.405 -0.308 RESID 139 (S): C 174.145 174.145 174.930 -0.785 RESID 139 (S): CA 60.310 60.310 59.264 1.046 RESID 139 (S): CB 63.580 63.580 63.744 -0.164 RESID 140 (A): N 127.002 127.002 128.043 -1.041 RESID 140 (A): HA 4.292 4.292 4.219 0.073 RESID 140 (A): C 171.873 171.873 175.751 -3.878 RESID 140 (A): CA 51.170 51.170 52.302 -1.132 RESID 140 (A): CB 17.031 17.031 17.364 -0.333 RESID 140 (A): H 8.890 8.890 8.822 0.068 RESID 141 (N): N 122.123 122.123 119.537 2.586 RESID 141 (N): HA 4.977 4.977 4.928 0.049 RESID 141 (N): C 173.216 173.216 173.575 -0.359 RESID 141 (N): CA 53.779 53.779 52.493 1.286 RESID 141 (N): CB 40.556 40.556 40.430 0.126 RESID 141 (N): H 7.493 7.493 8.123 -0.630 RESID 142 (L): N 123.208 123.208 118.621 4.587 RESID 142 (L): HA 4.275 4.275 4.739 -0.464 RESID 142 (L): C 176.482 176.482 176.983 -0.501 RESID 142 (L): CA 53.429 53.429 53.637 -0.208 RESID 142 (L): CB 41.651 41.651 45.747 -4.096 RESID 142 (L): H 8.213 8.213 8.214 -0.001 RESID 143 (S): N 117.319 117.319 114.409 2.910 RESID 143 (S): HA 3.992 3.992 4.370 -0.378 RESID 143 (S): C 175.186 175.186 175.539 -0.353 RESID 143 (S): CA 60.151 60.151 60.366 -0.215 RESID 143 (S): CB 62.682 62.682 63.471 -0.789 RESID 143 (S): H 8.935 8.935 8.390 0.545 RESID 144 (G): N 116.524 116.524 107.534 8.990 RESID 144 (G): C 172.244 172.244 173.251 -1.007 RESID 144 (G): CA 45.389 45.389 45.100 0.289 RESID 144 (G): H 8.898 8.898 7.996 0.902 RESID 145 (L): N 124.304 124.304 123.403 0.901 RESID 145 (L): HA 4.782 4.782 4.678 0.104 RESID 145 (L): C 172.917 172.917 175.195 -2.278 RESID 145 (L): CA 52.557 52.557 52.447 0.110 RESID 145 (L): CB 40.319 40.319 42.938 -2.619 RESID 145 (L): H 7.930 7.930 7.839 0.091 RESID 147 (P): C 175.700 175.700 176.332 -0.632 RESID 147 (P): CA 62.617 62.617 62.648 -0.031 RESID 147 (P): CB 32.576 32.576 33.090 -0.514 RESID 148 (C): N 122.919 122.919 119.320 3.599 RESID 148 (C): HA 4.473 4.473 4.700 -0.227 RESID 148 (C): C 174.213 174.213 175.077 -0.864 RESID 148 (C): CA 60.338 60.338 57.578 2.760 RESID 148 (C): CB 31.176 31.176 27.526 3.650 RESID 148 (C): H 8.380 8.380 8.270 0.110 RESID 149 (R): N 123.553 123.553 122.339 1.214 RESID 149 (R): HA 4.468 4.468 3.992 0.476 RESID 149 (R): C 173.394 173.394 174.790 -1.396 RESID 149 (R): CA 57.222 57.222 58.197 -0.975 RESID 149 (R): CB 32.420 32.420 30.348 2.072 RESID 149 (R): H 9.767 9.767 8.232 1.535 RESID 150 (T): N 108.055 108.055 107.207 0.848 RESID 150 (T): HA 4.905 4.905 3.428 1.477 RESID 150 (T): C 172.896 172.896 174.610 -1.714 RESID 150 (T): CA 58.419 58.419 59.330 -0.911 RESID 150 (T): CB 73.440 73.440 71.930 1.511 RESID 150 (T): H 7.056 7.056 7.011 0.045 RESID 151 (V): N 122.603 122.603 117.580 5.023 RESID 151 (V): C 175.607 175.607 176.597 -0.990 RESID 151 (V): CA 66.251 66.251 65.909 0.342 RESID 151 (V): CB 31.676 31.676 31.236 0.440 RESID 151 (V): H 8.697 8.697 8.539 0.158 RESID 152 (D): N 120.304 120.304 118.960 1.344 RESID 152 (D): HA 4.208 4.208 4.243 -0.035 RESID 152 (D): C 178.056 178.056 177.879 0.177 RESID 152 (D): CA 57.609 57.609 56.756 0.853 RESID 152 (D): CB 40.096 40.096 40.443 -0.347 RESID 152 (D): H 8.060 8.060 7.819 0.241 RESID 153 (E): N 122.287 122.287 120.903 1.384 RESID 153 (E): HA 3.974 3.974 4.004 -0.030 RESID 153 (E): C 177.497 177.497 178.394 -0.897 RESID 153 (E): CA 59.610 59.610 59.373 0.237 RESID 153 (E): CB 29.286 29.286 29.335 -0.049 RESID 153 (E): H 7.752 7.752 8.158 -0.406 RESID 154 (V): N 121.854 121.854 119.535 2.319 RESID 154 (V): HA 3.917 3.917 3.730 0.187 RESID 154 (V): C 176.989 176.989 178.003 -1.014 RESID 154 (V): CA 66.407 66.407 65.900 0.507 RESID 154 (V): CB 30.880 30.880 31.675 -0.795 RESID 154 (V): H 7.534 7.534 7.639 -0.105 RESID 155 (R): N 120.258 120.258 119.827 0.431 RESID 155 (R): HA 3.806 3.806 4.432 -0.626 RESID 155 (R): C 177.648 177.648 178.529 -0.881 RESID 155 (R): CA 58.904 58.904 58.582 0.322 RESID 155 (R): CB 29.825 29.825 30.077 -0.252 RESID 155 (R): H 8.180 8.180 7.780 0.400 RESID 156 (A): N 123.373 123.373 122.698 0.675 RESID 156 (A): HA 3.998 3.998 4.080 -0.082 RESID 156 (A): C 177.874 177.874 179.462 -1.588 RESID 156 (A): CA 54.785 54.785 54.592 0.194 RESID 156 (A): CB 18.125 18.125 18.410 -0.285 RESID 156 (A): H 7.762 7.762 8.237 -0.475 RESID 157 (Q): N 117.053 117.053 117.329 -0.276 RESID 157 (Q): HA 3.898 3.898 4.177 -0.279 RESID 157 (Q): C 175.684 175.684 177.351 -1.667 RESID 157 (Q): CA 59.242 59.242 57.732 1.510 RESID 157 (Q): CB 30.256 30.256 29.321 0.935 RESID 157 (Q): H 7.542 7.542 8.378 -0.836 RESID 158 (F): N 115.624 115.624 119.404 -3.780 RESID 158 (F): HA 4.007 4.007 4.747 -0.740 RESID 158 (F): C 174.990 174.990 175.752 -0.762 RESID 158 (F): CA 58.835 58.835 58.661 0.174 RESID 158 (F): CB 38.720 38.720 41.077 -2.357 RESID 158 (F): H 8.819 8.819 8.099 0.720 RESID 159 (G): N 111.409 111.409 107.227 4.182 RESID 159 (G): C 173.290 173.290 174.433 -1.143 RESID 159 (G): CA 44.494 44.494 44.775 -0.281 RESID 159 (G): H 7.449 7.449 7.732 -0.283 RESID 160 (A): N 124.308 124.308 123.630 0.678 RESID 160 (A): HA 3.801 3.801 4.296 -0.495 RESID 160 (A): C 177.072 177.072 178.140 -1.068 RESID 160 (A): CA 55.117 55.117 54.664 0.453 RESID 160 (A): CB 18.583 18.583 19.060 -0.477 RESID 160 (A): H 8.404 8.404 7.607 0.797 RESID 161 (A): N 119.400 119.400 116.768 2.632 RESID 161 (A): HA 4.386 4.386 3.898 0.488 RESID 161 (A): C 176.067 176.067 176.035 0.032 RESID 161 (A): CA 51.133 51.133 52.623 -1.490 RESID 161 (A): CB 18.726 18.726 17.897 0.829 RESID 161 (A): H 8.386 8.386 8.437 -0.051 RESID 162 (F): N 127.462 127.462 113.630 13.832 RESID 162 (F): HA 4.360 4.360 4.603 -0.243 RESID 162 (F): C 172.700 172.700 174.192 -1.492 RESID 162 (F): CA 57.939 57.939 59.264 -1.325 RESID 162 (F): CB 40.230 40.230 38.784 1.446 RESID 162 (F): H 7.581 7.581 7.885 -0.304 RESID 163 (P): HA 4.335 4.335 4.589 -0.254 RESID 163 (P): C 173.089 173.089 175.091 -2.002 RESID 163 (P): CA 63.211 63.211 63.446 -0.235 RESID 163 (P): CB 31.047 31.047 30.093 0.954 RESID 164 (V): N 124.556 124.556 111.558 12.998 RESID 164 (V): HA 4.954 4.954 4.480 0.474 RESID 164 (V): C 173.228 173.228 174.180 -0.952 RESID 164 (V): CA 58.672 58.672 58.964 -0.292 RESID 164 (V): CB 35.060 35.060 35.568 -0.508 RESID 164 (V): H 8.047 8.047 7.558 0.489 RESID 165 (V): N 132.621 132.621 118.376 14.245 RESID 165 (V): HA 4.383 4.383 4.446 -0.063 RESID 165 (V): C 171.674 171.674 173.805 -2.131 RESID 165 (V): CA 59.631 59.631 59.628 0.003 RESID 165 (V): CB 32.569 32.569 31.335 1.234 RESID 165 (V): H 8.854 8.854 8.390 0.464 RESID 166 (P): HA 4.116 4.116 4.248 -0.132 RESID 166 (P): C 174.005 174.005 176.421 -2.416 RESID 166 (P): CA 62.670 62.670 63.988 -1.318 RESID 166 (P): CB 32.127 32.127 32.115 0.012 RESID 167 (G): N 106.326 106.326 109.747 -3.421 RESID 167 (G): C 170.058 170.058 172.187 -2.129 RESID 167 (G): CA 44.270 44.270 45.109 -0.839 RESID 167 (G): H 7.099 7.099 8.146 -1.047 RESID 168 (E): N 119.375 119.375 118.785 0.590 RESID 168 (E): HA 4.939 4.939 4.708 0.231 RESID 168 (E): C 176.492 176.492 175.918 0.574 RESID 168 (E): CA 54.669 54.669 56.122 -1.453 RESID 168 (E): CB 32.544 32.544 32.040 0.504 RESID 168 (E): H 8.534 8.534 8.320 0.214 RESID 169 (T): N 113.112 113.112 119.096 -5.984 RESID 169 (T): HA 4.436 4.436 4.371 0.065 RESID 169 (T): C 173.498 173.498 174.950 -1.452 RESID 169 (T): CA 61.481 61.481 62.561 -1.080 RESID 169 (T): CB 70.152 70.152 69.197 0.955 RESID 169 (T): H 8.724 8.724 8.685 0.039 RESID 170 (G): N 108.019 108.019 108.754 -0.735 RESID 170 (G): C 173.724 173.724 174.575 -0.851 RESID 170 (G): CA 46.089 46.089 45.130 0.959 RESID 170 (G): H 8.407 8.407 8.112 0.295 RESID 171 (G): N 108.426 108.426 109.130 -0.704 RESID 171 (G): C 173.321 173.321 174.341 -1.020 RESID 171 (G): CA 45.900 45.900 44.745 1.155 RESID 171 (G): H 7.918 7.918 8.374 -0.456 RESID 172 (R): N 121.603 121.603 120.251 1.352 RESID 172 (R): HA 4.282 4.282 4.417 -0.135 RESID 172 (R): C 175.010 175.010 175.530 -0.520 RESID 172 (R): CA 56.194 56.194 55.339 0.855 RESID 172 (R): CB 30.604 30.604 30.980 -0.376 RESID 172 (R): H 8.005 8.005 7.845 0.160 RESID 173 (L): N 123.359 123.359 122.767 0.592 RESID 173 (L): HA 4.197 4.197 4.301 -0.104 RESID 173 (L): C 175.601 175.601 175.984 -0.383 RESID 173 (L): CA 56.128 56.128 55.369 0.759 RESID 173 (L): CB 42.844 42.844 42.741 0.103 RESID 173 (L): H 8.458 8.458 8.371 0.087 RESID 174 (N): N 118.703 118.703 121.553 -2.850 RESID 174 (N): HA 5.082 5.082 4.977 0.105 RESID 174 (N): C 170.928 170.928 172.916 -1.988 RESID 174 (N): CA 51.065 51.065 50.230 0.835 RESID 174 (N): CB 39.723 39.723 38.769 0.954 RESID 174 (N): H 7.920 7.920 8.216 -0.296 RESID 175 (P): HA 5.107 5.107 4.473 0.634 RESID 175 (P): C 174.798 174.798 175.592 -0.794 RESID 175 (P): CA 62.540 62.540 63.071 -0.531 RESID 175 (P): CB 32.325 32.325 30.860 1.465 RESID 176 (S): N 119.226 119.226 119.143 0.083 RESID 176 (S): HA 4.107 4.107 4.696 -0.589 RESID 176 (S): C 173.269 173.269 173.601 -0.332 RESID 176 (S): CA 59.755 59.755 57.449 2.306 RESID 176 (S): CB 64.075 64.075 65.573 -1.498 RESID 176 (S): H 8.429 8.429 7.997 0.432 RESID 177 (E): N 127.233 127.233 124.602 2.631 RESID 177 (E): HA 4.527 4.527 4.637 -0.110 RESID 177 (E): C 172.752 172.752 174.319 -1.567 RESID 177 (E): CA 56.133 56.133 55.057 1.076 RESID 177 (E): CB 31.251 31.251 33.136 -1.885 RESID 177 (E): H 8.075 8.075 8.410 -0.335 RESID 178 (I): N 124.536 124.536 120.780 3.756 RESID 178 (I): HA 4.773 4.773 4.903 -0.130 RESID 178 (I): C 174.097 174.097 175.210 -1.113 RESID 178 (I): CA 60.257 60.257 59.906 0.352 RESID 178 (I): CB 39.202 39.202 39.442 -0.240 RESID 178 (I): H 8.388 8.388 8.374 0.014 RESID 179 (R): N 127.001 127.001 127.838 -0.837 RESID 179 (R): HA 4.888 4.888 4.667 0.221 RESID 179 (R): C 173.066 173.066 174.114 -1.048 RESID 179 (R): CA 53.857 53.857 53.526 0.331 RESID 179 (R): CB 35.040 35.040 34.840 0.200 RESID 179 (R): H 8.859 8.859 8.430 0.429 RESID 180 (D): N 123.986 123.986 121.188 2.798 RESID 180 (D): HA 4.450 4.450 4.661 -0.211 RESID 180 (D): C 176.171 176.171 176.523 -0.352 RESID 180 (D): CA 54.502 54.502 54.526 -0.024 RESID 180 (D): CB 43.459 43.459 40.222 3.237 RESID 180 (D): H 8.727 8.727 8.761 -0.034 RESID 181 (A): N 130.994 130.994 128.267 2.727 RESID 181 (A): HA 3.517 3.517 3.985 -0.468 RESID 181 (A): C 175.373 175.373 178.331 -2.958 RESID 181 (A): CA 55.196 55.196 53.974 1.222 RESID 181 (A): CB 18.266 18.266 18.080 0.186 RESID 181 (A): H 8.741 8.741 8.096 0.645 RESID 182 (L): N 114.377 114.377 116.834 -2.457 RESID 182 (L): HA 4.019 4.019 4.091 -0.072 RESID 182 (L): C 178.118 178.118 178.693 -0.575 RESID 182 (L): CA 56.586 56.586 57.201 -0.615 RESID 182 (L): CB 41.092 41.092 41.108 -0.017 RESID 182 (L): H 8.324 8.324 8.009 0.315 RESID 183 (T): N 107.179 107.179 111.375 -4.196 RESID 183 (T): HA 4.397 4.397 4.298 0.099 RESID 183 (T): C 175.103 175.103 176.226 -1.123 RESID 183 (T): CA 61.290 61.290 62.617 -1.327 RESID 183 (T): CB 71.039 71.039 71.032 0.007 RESID 183 (T): H 7.582 7.582 7.569 0.013 RESID 184 (G): N 112.846 112.846 112.351 0.495 RESID 184 (G): C 172.192 172.192 174.332 -2.140 RESID 184 (G): CA 45.794 45.794 45.472 0.322 RESID 184 (G): H 8.382 8.382 8.013 0.369 RESID 185 (E): N 122.081 122.081 118.289 3.792 RESID 185 (E): HA 4.180 4.180 4.057 0.123 RESID 185 (E): C 174.503 174.503 175.895 -1.392 RESID 185 (E): CA 55.488 55.488 56.822 -1.334 RESID 185 (E): CB 31.102 31.102 29.853 1.249 RESID 185 (E): H 7.937 7.937 7.672 0.265 RESID 186 (L): N 122.997 122.997 120.444 2.553 RESID 186 (L): HA 4.271 4.271 4.628 -0.357 RESID 186 (L): C 175.746 175.746 177.015 -1.269 RESID 186 (L): CA 56.077 56.077 53.303 2.775 RESID 186 (L): CB 41.827 41.827 43.719 -1.892 RESID 186 (L): H 8.615 8.615 7.942 0.673 RESID 187 (F): N 127.401 127.401 120.806 6.595 RESID 187 (F): HA 4.390 4.390 4.741 -0.351 RESID 187 (F): C 173.366 173.366 174.728 -1.362 RESID 187 (F): CA 57.746 57.746 57.636 0.110 RESID 187 (F): CB 40.835 40.835 37.869 2.966 RESID 187 (F): H 8.798 8.798 8.414 0.384 RESID 188 (R): N 127.470 127.470 122.399 5.071 RESID 188 (R): HA 4.174 4.174 4.692 -0.518 RESID 188 (R): C 173.290 173.290 175.279 -1.989 RESID 188 (R): CA 55.338 55.338 55.386 -0.048 RESID 188 (R): CB 31.080 31.080 32.335 -1.255 RESID 188 (R): H 8.019 8.019 7.707 0.312 RESID 189 (Q): N 124.578 124.578 122.352 2.226 RESID 189 (Q): HA 4.071 4.071 4.558 -0.487 RESID 189 (Q): C 173.819 173.819 176.304 -2.485 RESID 189 (Q): CA 55.784 55.784 55.633 0.151 RESID 189 (Q): CB 29.808 29.808 30.509 -0.701 RESID 189 (Q): H 8.174 8.174 8.680 -0.506 N HA C CA CB H RESID 4 (N): 1.085 0.127 -3.052 -1.967 -0.244 -0.017 RESID 5 (L): 4.124 0.188 -1.428 -1.667 0.192 -0.007 RESID 6 (Q): 3.938 0.151 -2.515 -1.247 0.461 -0.074 RESID 7 (R): 2.385 0.030 -1.289 -0.855 -0.313 0.055 RESID 8 (D): 2.625 -0.047 -1.502 -1.007 -0.337 -0.030 RESID 9 (A): 3.577 0.148 -0.355 -0.488 0.116 0.342 RESID 10 (I): 2.432 -0.151 -2.456 -0.389 -0.491 0.131 RESID 11 (A): 1.187 -0.021 -0.228 0.193 -0.268 -0.631 RESID 12 (A): -0.102 0.065 -0.259 -0.233 -0.737 -0.230 RESID 13 (A): 1.004 -0.233 -1.992 -0.736 -0.351 0.092 RESID 14 (I): 6.253 -0.668 -1.467 0.534 0.220 0.028 RESID 15 (D): -0.525 -0.020 -1.372 0.291 -0.518 -0.919 RESID 16 (V): 1.397 -0.267 -0.215 0.270 -0.446 -0.863 RESID 17 (L): 1.589 0.534 3.023 -0.797 -1.035 0.597 RESID 18 (N): 4.376 0.111 -2.760 -0.162 -0.800 0.611 RESID 19 (E): 3.445 0.210 -2.609 -1.511 -0.718 -0.799 RESID 20 (E): -3.075 -0.096 -0.996 0.634 -1.413 -0.415 RESID 21 (R): 2.762 -0.091 -1.495 0.268 1.332 -0.389 RESID 22 (V): -1.202 -0.023 -2.540 -0.697 1.388 -0.976 RESID 23 (I): -5.184 0.076 -1.667 0.312 1.609 -0.642 RESID 24 (A): 0.208 1.529 -1.086 -2.592 3.198 -0.063 RESID 25 (Y): -7.574 0.127 -4.357 -0.136 -5.948 -0.071 RESID 26 (P): ----- -0.799 -2.524 0.290 -2.327 ----- RESID 27 (T): -8.230 -0.576 -3.024 -1.051 -2.341 -1.637 RESID 28 (E): -3.857 ----- -0.686 5.724 0.673 1.197 RESID 29 (A): -0.082 0.535 0.517 0.115 1.453 1.087 RESID 30 (V): -8.912 0.596 1.007 -2.445 1.599 -0.375 RESID 31 (F): -0.398 -0.026 -3.169 -0.691 -0.174 0.715 RESID 32 (G): 3.870 ----- -0.522 -2.198 ----- 1.178 RESID 33 (V): -1.436 0.048 -0.065 0.283 -0.803 -0.221 RESID 34 (G): -0.007 ----- -2.398 1.839 ----- -0.154 RESID 35 (C): -4.191 -0.167 -3.188 -0.871 1.174 -1.515 RESID 36 (D): 1.855 ----- -0.464 0.466 2.360 0.316 RESID 37 (P): ----- 0.322 -1.189 0.449 0.461 ----- RESID 38 (D): -3.192 0.437 -0.345 -0.430 1.597 -0.009 RESID 39 (S): -2.326 0.083 -2.719 -2.719 -3.502 -0.717 RESID 40 (E): 9.202 ----- -1.137 0.070 -0.567 -0.293 RESID 41 (T): -0.283 -0.526 -0.855 0.600 0.588 -0.307 RESID 42 (A): 3.337 -0.274 -2.167 0.609 1.143 0.513 RESID 43 (V): 0.279 0.307 -0.509 0.559 -1.044 0.736 RESID 44 (M): 1.018 0.319 0.943 -2.058 -2.981 0.662 RESID 45 (R): 3.563 0.043 -0.574 0.836 -0.342 -0.629 RESID 46 (L): 5.095 -0.289 -1.639 1.754 -0.215 0.422 RESID 47 (L): 3.720 -0.184 0.123 1.468 -2.094 0.805 RESID 48 (E): 2.088 -0.029 0.068 0.157 -0.533 0.453 RESID 49 (L): 5.743 -0.180 -1.207 0.828 0.466 0.121 RESID 50 (K): -3.463 -0.170 -2.753 -0.935 -0.943 -0.053 RESID 51 (Q): 3.068 0.592 -1.968 0.151 -0.678 -0.106 RESID 52 (R): 4.586 0.515 -2.608 -4.595 5.447 -0.306 RESID 53 (P): ----- -0.558 -0.477 -2.112 1.219 ----- RESID 54 (V): 5.200 1.124 -2.329 -2.910 0.295 1.072 RESID 55 (D): 0.676 -0.342 -2.094 -0.968 0.357 0.086 RESID 56 (K): 0.479 0.135 -1.003 2.346 -0.295 -1.047 RESID 57 (G): -0.814 ----- -3.688 -0.838 ----- -0.904 RESID 58 (L): 0.705 0.126 -2.569 -2.168 5.239 0.518 RESID 59 (I): 4.801 -0.165 -0.296 0.177 -6.723 0.088 RESID 60 (L): 0.042 0.337 -1.717 -0.504 -1.335 0.053 RESID 61 (I): 2.862 0.108 -2.394 0.118 0.812 0.882 RESID 62 (A): -5.002 0.198 -1.413 0.438 2.295 -0.556 RESID 63 (A): -5.899 -0.481 -0.865 0.401 1.577 -0.672 RESID 64 (N): -5.167 -0.336 -2.742 0.347 -0.575 -0.709 RESID 65 (Y): 0.650 -0.481 -1.418 -0.646 0.829 0.173 RESID 66 (E): 0.559 -0.581 0.229 0.907 -0.473 -0.419 RESID 67 (Q): 1.763 -0.419 -1.122 1.418 0.287 -0.101 RESID 68 (L): -3.532 -0.446 -2.090 -0.061 1.548 -0.869 RESID 69 (K): 0.157 ----- -2.916 2.191 -1.952 -0.864 RESID 70 (P): ----- -0.450 -0.491 1.770 -1.285 ----- RESID 71 (Y): -6.495 -0.548 -0.086 -0.257 0.571 0.363 RESID 72 (I): -4.101 0.554 -3.820 0.261 0.830 -0.180 RESID 73 (D): -0.204 0.536 -2.999 -3.530 0.328 -0.464 RESID 74 (D): 8.556 0.514 3.016 -2.946 1.756 -0.246 RESID 75 (T): 2.249 -0.369 -0.979 1.601 0.569 0.688 RESID 76 (M): 3.358 0.027 -0.173 0.340 -3.649 1.047 RESID 77 (L): 0.580 0.048 1.159 0.074 0.184 -0.452 RESID 78 (T): -2.050 -0.048 0.280 -0.405 0.461 1.092 RESID 79 (D): -1.769 -0.089 -0.609 0.349 -0.983 0.078 RESID 80 (V): 1.389 -0.098 -0.253 -0.164 0.205 0.431 RESID 81 (Q): 3.128 -0.202 -0.081 -0.178 0.687 -0.932 RESID 82 (R): 1.354 -0.569 -3.083 1.881 0.951 0.298 RESID 83 (E): 0.099 0.016 -0.969 -0.300 -0.404 -0.141 RESID 84 (T): 1.013 -0.351 -2.358 -1.100 -0.181 -0.718 RESID 85 (I): 2.426 -1.132 -1.076 -0.852 -0.118 -1.437 RESID 86 (F): -3.061 -0.225 0.504 -1.083 -3.069 -0.210 RESID 87 (S): 1.492 0.052 -0.442 0.325 -0.773 -0.619 RESID 88 (R): -0.255 -0.046 -1.767 0.247 0.457 -0.115 RESID 89 (W): -1.486 1.078 -1.219 -6.577 5.332 -0.182 RESID 90 (P): ----- 0.099 -1.117 -2.345 1.236 ----- RESID 91 (G): 8.141 ----- -1.435 1.667 ----- 1.533 RESID 92 (P): ----- -0.035 -1.565 -0.069 -3.521 ----- RESID 93 (V): 8.412 0.081 -1.831 2.720 -0.398 1.584 RESID 94 (T): 5.833 0.551 -1.156 -1.708 0.434 0.621 RESID 95 (F): -0.740 0.645 -0.388 0.156 1.879 1.632 RESID 96 (V): 0.653 0.085 -0.244 -0.117 0.605 0.473 RESID 97 (F): 4.319 -0.091 -2.669 -0.255 1.177 0.629 RESID 98 (P): ----- -0.829 -3.357 1.040 1.128 ----- RESID 99 (A): -1.238 0.770 -2.330 -0.881 1.182 0.734 RESID 100 (P): ----- ----- 0.424 -1.875 1.181 ----- RESID 101 (A): -0.222 -0.442 -0.594 2.067 -0.763 0.767 RESID 102 (T): 24.895 -0.350 0.410 -2.424 -0.490 -0.983 RESID 103 (T): 13.346 -0.135 -2.338 0.025 -0.006 0.102 RESID 104 (P): ----- ----- 1.013 0.602 -1.204 ----- RESID 105 (R): 9.079 0.401 1.787 -0.554 -0.191 1.189 RESID 106 (W): -3.104 -0.079 -2.176 0.882 -3.010 -0.749 RESID 107 (L): 4.921 0.060 -2.111 -2.405 5.201 -0.548 RESID 108 (T): -2.985 -0.483 3.659 0.518 -3.140 -0.290 RESID 109 (G): 4.148 ----- 0.821 -0.438 ----- -0.183 RESID 110 (R): 7.586 -0.109 -1.093 -0.255 -2.168 0.757 RESID 111 (F): 3.716 -0.063 -1.183 0.457 0.762 -0.497 RESID 112 (D): 6.056 0.307 -0.774 0.029 0.369 0.116 RESID 113 (S): -0.300 -0.175 -2.729 -0.837 0.610 -0.399 RESID 114 (L): -0.377 -0.136 -3.669 0.673 1.870 0.613 RESID 115 (A): 7.676 0.388 -1.873 -1.305 1.335 -0.094 RESID 116 (V): -8.784 0.736 -0.416 -1.538 -0.500 0.707 RESID 117 (R): 1.321 0.141 -2.359 2.410 2.473 0.076 RESID 118 (V): ----- -1.298 -2.460 -0.373 -3.495 ----- RESID 119 (T): -1.570 -0.228 -2.850 0.020 -0.578 -0.923 RESID 120 (D): -5.838 -0.576 1.408 -2.188 0.499 -0.257 RESID 121 (H): 8.515 ----- 0.325 0.373 1.218 0.187 RESID 122 (P): ----- -0.643 -4.327 3.664 -0.731 ----- RESID 123 (L): 3.564 0.100 -1.593 1.465 0.439 0.389 RESID 124 (V): 3.269 -0.485 -0.855 0.862 -0.434 -0.262 RESID 125 (V): 2.737 -0.512 -1.322 1.096 1.418 1.160 RESID 126 (A): -0.085 0.050 -0.317 0.300 -0.064 -0.789 RESID 127 (L): 3.971 -0.266 -2.162 1.173 0.360 0.870 RESID 128 (C): 0.227 -0.274 0.252 3.797 0.532 0.119 RESID 129 (Q): 1.402 -0.264 -1.289 0.865 0.881 -0.099 RESID 130 (A): 0.332 -0.027 -1.696 -0.000 0.674 0.076 RESID 131 (Y): 1.588 0.257 -1.246 -2.158 0.579 1.033 RESID 132 (G): -0.026 ----- -2.505 -0.535 ----- -0.061 RESID 133 (K): 2.125 -0.190 -4.786 1.341 -1.544 0.004 RESID 134 (P): ----- 0.436 -4.114 -1.488 1.513 ----- RESID 135 (L): -7.179 -0.244 1.669 -0.536 -0.446 -0.342 RESID 136 (V): -2.251 -0.083 0.116 1.724 0.357 -0.862 RESID 137 (S): 3.088 -0.322 -1.312 2.058 1.367 0.444 RESID 138 (T): 2.376 0.021 -2.443 -1.367 -2.274 -0.586 RESID 139 (S): ----- -0.308 -0.785 1.046 -0.164 ----- RESID 140 (A): -1.041 0.073 -3.878 -1.132 -0.333 0.068 RESID 141 (N): 2.586 0.049 -0.359 1.286 0.126 -0.630 RESID 142 (L): 4.587 -0.464 -0.501 -0.208 -4.096 -0.001 RESID 143 (S): 2.910 -0.378 -0.353 -0.215 -0.789 0.545 RESID 144 (G): 8.990 ----- -1.007 0.289 ----- 0.902 RESID 145 (L): 0.901 0.104 -2.278 0.110 -2.619 0.091 RESID 147 (P): ----- ----- -0.632 -0.031 -0.514 ----- RESID 148 (C): 3.599 -0.227 -0.864 2.760 3.650 0.110 RESID 149 (R): 1.214 0.476 -1.396 -0.975 2.072 1.535 RESID 150 (T): 0.848 1.477 -1.714 -0.911 1.511 0.045 RESID 151 (V): 5.023 ----- -0.990 0.342 0.440 0.158 RESID 152 (D): 1.344 -0.035 0.177 0.853 -0.347 0.241 RESID 153 (E): 1.384 -0.030 -0.897 0.237 -0.049 -0.406 RESID 154 (V): 2.319 0.187 -1.014 0.507 -0.795 -0.105 RESID 155 (R): 0.431 -0.626 -0.881 0.322 -0.252 0.400 RESID 156 (A): 0.675 -0.082 -1.588 0.194 -0.285 -0.475 RESID 157 (Q): -0.276 -0.279 -1.667 1.510 0.935 -0.836 RESID 158 (F): -3.780 -0.740 -0.762 0.174 -2.357 0.720 RESID 159 (G): 4.182 ----- -1.143 -0.281 ----- -0.283 RESID 160 (A): 0.678 -0.495 -1.068 0.453 -0.477 0.797 RESID 161 (A): 2.632 0.488 0.032 -1.490 0.829 -0.051 RESID 162 (F): 13.832 -0.243 -1.492 -1.325 1.446 -0.304 RESID 163 (P): ----- -0.254 -2.002 -0.235 0.954 ----- RESID 164 (V): 12.998 0.474 -0.952 -0.292 -0.508 0.489 RESID 165 (V): 14.245 -0.063 -2.131 0.003 1.234 0.464 RESID 166 (P): ----- -0.132 -2.416 -1.318 0.012 ----- RESID 167 (G): -3.421 ----- -2.129 -0.839 ----- -1.047 RESID 168 (E): 0.590 0.231 0.574 -1.453 0.504 0.214 RESID 169 (T): -5.984 0.065 -1.452 -1.080 0.955 0.039 RESID 170 (G): -0.735 ----- -0.851 0.959 ----- 0.295 RESID 171 (G): -0.704 ----- -1.020 1.155 ----- -0.456 RESID 172 (R): 1.352 -0.135 -0.520 0.855 -0.376 0.160 RESID 173 (L): 0.592 -0.104 -0.383 0.759 0.103 0.087 RESID 174 (N): -2.850 0.105 -1.988 0.835 0.954 -0.296 RESID 175 (P): ----- 0.634 -0.794 -0.531 1.465 ----- RESID 176 (S): 0.083 -0.589 -0.332 2.306 -1.498 0.432 RESID 177 (E): 2.631 -0.110 -1.567 1.076 -1.885 -0.335 RESID 178 (I): 3.756 -0.130 -1.113 0.352 -0.240 0.014 RESID 179 (R): -0.837 0.221 -1.048 0.331 0.200 0.429 RESID 180 (D): 2.798 -0.211 -0.352 -0.024 3.237 -0.034 RESID 181 (A): 2.727 -0.468 -2.958 1.222 0.186 0.645 RESID 182 (L): -2.457 -0.072 -0.575 -0.615 -0.017 0.315 RESID 183 (T): -4.196 0.099 -1.123 -1.327 0.007 0.013 RESID 184 (G): 0.495 ----- -2.140 0.322 ----- 0.369 RESID 185 (E): 3.792 0.123 -1.392 -1.334 1.249 0.265 RESID 186 (L): 2.553 -0.357 -1.269 2.775 -1.892 0.673 RESID 187 (F): 6.595 -0.351 -1.362 0.110 2.966 0.384 RESID 188 (R): 5.071 -0.518 -1.989 -0.048 -1.255 0.312 RESID 189 (Q): 2.226 -0.487 -2.485 0.151 -0.701 -0.506 DATA CS_STAT_INFO N RMS: 4.658 ppm Count: 168 Average Difference: -1.443 +/- 4.442 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 186 Average Difference: 0.024 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.823 ppm Count: 186 Average Difference: 1.253 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 186 Average Difference: 0.064 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.718 ppm Count: 174 Average Difference: -0.050 +/- 1.722 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 168 Average Difference: -0.036 +/- 0.624 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.878 -0.255 RESID 3 (N): C 174.127 174.127 175.454 -1.327 RESID 3 (N): CA 53.199 53.199 52.924 0.275 RESID 3 (N): CB 38.892 38.892 38.702 0.190 RESID 4 (N): N 121.054 121.054 119.687 1.367 RESID 4 (N): HA 4.636 4.636 4.555 0.081 RESID 4 (N): C 173.961 173.961 177.156 -3.195 RESID 4 (N): CA 54.075 54.075 55.642 -1.567 RESID 4 (N): CB 38.287 38.287 37.973 0.314 RESID 4 (N): H 8.567 8.567 8.710 -0.143 RESID 5 (L): N 123.529 123.529 119.526 4.003 RESID 5 (L): HA 4.151 4.151 3.978 0.173 RESID 5 (L): C 177.157 177.157 178.441 -1.284 RESID 5 (L): CA 56.708 56.708 58.594 -1.886 RESID 5 (L): CB 41.788 41.788 41.565 0.223 RESID 5 (L): H 8.084 8.084 8.128 -0.044 RESID 6 (Q): N 122.323 122.323 118.459 3.864 RESID 6 (Q): HA 4.062 4.062 3.910 0.152 RESID 6 (Q): C 175.439 175.439 177.957 -2.518 RESID 6 (Q): CA 57.994 57.994 59.227 -1.234 RESID 6 (Q): CB 28.954 28.954 28.501 0.453 RESID 6 (Q): H 8.310 8.310 8.383 -0.073 RESID 7 (R): N 122.314 122.314 119.906 2.408 RESID 7 (R): HA 4.023 4.023 3.985 0.038 RESID 7 (R): C 177.094 177.094 178.391 -1.297 RESID 7 (R): CA 58.748 58.748 59.616 -0.868 RESID 7 (R): CB 29.783 29.783 30.087 -0.304 RESID 7 (R): H 8.164 8.164 8.049 0.115 RESID 8 (D): N 122.398 122.398 119.549 2.849 RESID 8 (D): HA 4.420 4.420 4.538 -0.118 RESID 8 (D): C 176.645 176.645 178.184 -1.539 RESID 8 (D): CA 56.286 56.286 57.230 -0.944 RESID 8 (D): CB 40.228 40.228 40.576 -0.348 RESID 8 (D): H 8.330 8.330 8.229 0.101 RESID 9 (A): N 126.091 126.091 122.312 3.779 RESID 9 (A): HA 4.161 4.161 4.063 0.098 RESID 9 (A): C 179.393 179.393 179.899 -0.506 RESID 9 (A): CA 54.876 54.876 55.273 -0.397 RESID 9 (A): CB 18.839 18.839 18.681 0.158 RESID 9 (A): H 8.191 8.191 7.800 0.391 RESID 10 (I): N 121.817 121.817 119.334 2.483 RESID 10 (I): HA 3.525 3.525 3.623 -0.098 RESID 10 (I): C 175.414 175.414 177.792 -2.378 RESID 10 (I): CA 64.916 64.916 65.388 -0.472 RESID 10 (I): CB 37.411 37.411 37.865 -0.454 RESID 10 (I): H 8.177 8.177 8.066 0.111 RESID 11 (A): N 123.770 123.770 122.089 1.681 RESID 11 (A): HA 3.946 3.946 3.925 0.021 RESID 11 (A): C 178.972 178.972 179.451 -0.479 RESID 11 (A): CA 55.432 55.432 55.412 0.020 RESID 11 (A): CB 17.861 17.861 17.970 -0.109 RESID 11 (A): H 7.906 7.906 8.467 -0.561 RESID 12 (A): N 120.766 120.766 120.320 0.446 RESID 12 (A): HA 4.081 4.081 4.061 0.020 RESID 12 (A): C 178.989 178.989 179.474 -0.485 RESID 12 (A): CA 54.654 54.654 54.935 -0.281 RESID 12 (A): CB 17.682 17.682 18.308 -0.626 RESID 12 (A): H 7.922 7.922 8.116 -0.194 RESID 13 (A): N 123.093 123.093 122.054 1.039 RESID 13 (A): HA 3.783 3.783 4.203 -0.420 RESID 13 (A): C 177.735 177.735 179.691 -1.956 RESID 13 (A): CA 54.752 54.752 55.286 -0.534 RESID 13 (A): CB 18.359 18.359 18.531 -0.172 RESID 13 (A): H 7.793 7.793 7.822 -0.029 RESID 14 (I): N 120.835 120.835 114.918 5.917 RESID 14 (I): HA 3.094 3.094 3.652 -0.558 RESID 14 (I): C 176.036 176.036 177.470 -1.434 RESID 14 (I): CA 65.331 65.331 64.544 0.787 RESID 14 (I): CB 37.710 37.710 37.464 0.246 RESID 14 (I): H 8.101 8.101 8.054 0.047 RESID 15 (D): N 121.557 121.557 121.290 0.267 RESID 15 (D): HA 4.379 4.379 4.318 0.061 RESID 15 (D): C 177.414 177.414 178.237 -0.823 RESID 15 (D): CA 57.885 57.885 57.926 -0.041 RESID 15 (D): CB 39.705 39.705 40.972 -1.268 RESID 15 (D): H 7.456 7.456 8.286 -0.830 RESID 16 (V): N 121.544 121.544 119.131 2.413 RESID 16 (V): HA 3.454 3.454 3.741 -0.287 RESID 16 (V): C 178.087 178.087 178.394 -0.307 RESID 16 (V): CA 66.500 66.500 66.722 -0.222 RESID 16 (V): CB 31.134 31.134 31.473 -0.339 RESID 16 (V): H 7.146 7.146 7.907 -0.761 RESID 17 (L): N 123.377 123.377 122.391 0.986 RESID 17 (L): HA 4.511 4.511 4.095 0.416 RESID 17 (L): C 181.580 181.580 178.506 3.074 RESID 17 (L): CA 57.454 57.454 58.070 -0.616 RESID 17 (L): CB 40.991 40.991 41.988 -0.997 RESID 17 (L): H 8.503 8.503 8.147 0.356 RESID 18 (N): N 121.118 121.118 116.306 4.812 RESID 18 (N): HA 4.723 4.723 4.549 0.174 RESID 18 (N): C 174.689 174.689 177.280 -2.591 RESID 18 (N): CA 54.922 54.922 55.685 -0.763 RESID 18 (N): CB 38.039 38.039 39.222 -1.183 RESID 18 (N): H 8.773 8.773 8.273 0.500 RESID 19 (E): N 122.095 122.095 118.523 3.572 RESID 19 (E): HA 4.414 4.414 4.217 0.197 RESID 19 (E): C 173.511 173.511 175.759 -2.248 RESID 19 (E): CA 56.045 56.045 57.815 -1.770 RESID 19 (E): CB 29.558 29.558 30.401 -0.842 RESID 19 (E): H 7.585 7.585 8.393 -0.808 RESID 20 (E): N 112.784 112.784 116.973 -4.189 RESID 20 (E): HA 3.921 3.921 4.053 -0.132 RESID 20 (E): C 173.674 173.674 174.694 -1.020 RESID 20 (E): CA 57.588 57.588 57.115 0.473 RESID 20 (E): CB 26.401 26.401 27.988 -1.587 RESID 20 (E): H 7.981 7.981 8.519 -0.538 RESID 21 (R): N 117.844 117.844 119.302 -1.458 RESID 21 (R): HA 4.602 4.602 4.476 0.126 RESID 21 (R): C 172.958 172.958 173.164 -0.206 RESID 21 (R): CA 54.453 54.453 55.380 -0.927 RESID 21 (R): CB 33.313 33.313 31.482 1.831 RESID 21 (R): H 6.939 6.939 7.834 -0.895 RESID 22 (V): N 119.997 119.997 119.622 0.375 RESID 22 (V): HA 4.358 4.358 4.814 -0.456 RESID 22 (V): C 173.302 173.302 175.050 -1.748 RESID 22 (V): CA 61.144 61.144 60.549 0.595 RESID 22 (V): CB 33.697 33.697 34.567 -0.870 RESID 22 (V): H 7.306 7.306 8.146 -0.840 RESID 23 (I): N 116.971 116.971 122.329 -5.358 RESID 23 (I): HA 4.782 4.782 4.732 0.050 RESID 23 (I): C 172.762 172.762 174.599 -1.837 RESID 23 (I): CA 58.765 58.765 58.789 -0.024 RESID 23 (I): CB 42.618 42.618 41.503 1.115 RESID 23 (I): H 8.115 8.115 9.002 -0.887 RESID 24 (A): N 123.094 123.094 122.930 0.164 RESID 24 (A): HA 5.851 5.851 4.471 1.380 RESID 24 (A): C 175.197 175.197 176.230 -1.033 RESID 24 (A): CA 49.902 49.902 52.312 -2.410 RESID 24 (A): CB 22.442 22.442 19.123 3.319 RESID 24 (A): H 8.439 8.439 8.567 -0.128 RESID 25 (Y): N 117.844 117.844 126.316 -8.472 RESID 25 (Y): HA 5.044 5.044 4.893 0.151 RESID 25 (Y): C 168.534 168.534 173.023 -4.489 RESID 25 (Y): CA 54.646 54.646 54.701 -0.055 RESID 25 (Y): CB 36.141 36.141 41.877 -5.736 RESID 25 (Y): H 8.491 8.491 8.635 -0.144 RESID 26 (P): HA 3.588 3.588 4.402 -0.814 RESID 26 (P): C 172.404 172.404 174.998 -2.594 RESID 26 (P): CA 62.435 62.435 62.127 0.308 RESID 26 (P): CB 30.815 30.815 33.148 -2.333 RESID 27 (T): N 106.959 106.959 116.775 -9.816 RESID 27 (T): HA 3.892 3.892 4.369 -0.477 RESID 27 (T): C 172.016 172.016 174.600 -2.584 RESID 27 (T): CA 60.004 60.004 60.758 -0.754 RESID 27 (T): CB 69.546 69.546 71.495 -1.949 RESID 27 (T): H 6.124 6.124 7.747 -1.623 RESID 28 (E): N 122.315 122.315 126.603 -4.288 RESID 28 (E): C 174.617 174.617 175.386 -0.769 RESID 28 (E): CA 62.740 62.740 56.847 5.893 RESID 28 (E): CB 28.441 28.441 27.598 0.844 RESID 28 (E): H 10.237 10.237 8.978 1.259 RESID 29 (A): N 119.826 119.826 118.236 1.590 RESID 29 (A): HA 4.820 4.820 4.727 0.093 RESID 29 (A): C 175.465 175.465 175.478 -0.013 RESID 29 (A): CA 52.585 52.585 52.528 0.057 RESID 29 (A): CB 22.223 22.223 20.419 1.804 RESID 29 (A): H 8.934 8.934 7.541 1.393 RESID 30 (V): N 109.492 109.492 119.227 -9.735 RESID 30 (V): HA 4.793 4.793 4.295 0.498 RESID 30 (V): C 175.765 175.765 174.892 0.873 RESID 30 (V): CA 58.590 58.590 61.056 -2.466 RESID 30 (V): CB 35.927 35.927 33.860 2.067 RESID 30 (V): H 7.409 7.409 7.880 -0.471 RESID 31 (F): N 124.493 124.493 125.304 -0.811 RESID 31 (F): HA 4.250 4.250 4.318 -0.068 RESID 31 (F): C 173.267 173.267 176.440 -3.173 RESID 31 (F): CA 59.713 59.713 60.237 -0.524 RESID 31 (F): CB 39.198 39.198 39.464 -0.266 RESID 31 (F): H 9.269 9.269 8.634 0.635 RESID 32 (G): N 111.549 111.549 107.939 3.610 RESID 32 (G): C 171.892 171.892 172.628 -0.736 RESID 32 (G): CA 42.889 42.889 45.144 -2.255 RESID 32 (G): H 9.239 9.239 8.103 1.136 RESID 33 (V): N 112.436 112.436 114.560 -2.124 RESID 33 (V): HA 5.368 5.368 5.400 -0.032 RESID 33 (V): C 173.984 173.984 174.067 -0.083 RESID 33 (V): CA 58.888 58.888 58.477 0.411 RESID 33 (V): CB 34.559 34.559 35.311 -0.752 RESID 33 (V): H 8.642 8.642 8.866 -0.224 RESID 34 (G): N 106.139 106.139 106.000 0.139 RESID 34 (G): C 169.405 169.405 171.998 -2.593 RESID 34 (G): CA 46.446 46.446 44.937 1.510 RESID 34 (G): H 8.770 8.770 9.034 -0.264 RESID 35 (C): N 111.171 111.171 116.906 -5.735 RESID 35 (C): HA 4.732 4.732 4.843 -0.111 RESID 35 (C): C 169.522 169.522 172.479 -2.957 RESID 35 (C): CA 55.449 55.449 56.815 -1.366 RESID 35 (C): CB 31.276 31.276 30.482 0.794 RESID 35 (C): H 6.970 6.970 8.612 -1.642 RESID 36 (D): N 122.294 122.294 121.423 0.871 RESID 36 (D): C 173.912 173.912 174.637 -0.725 RESID 36 (D): CA 51.711 51.711 51.049 0.662 RESID 36 (D): CB 42.608 42.608 41.369 1.239 RESID 36 (D): H 8.649 8.649 8.560 0.089 RESID 37 (P): HA 4.448 4.448 4.229 0.219 RESID 37 (P): C 175.124 175.124 175.965 -0.841 RESID 37 (P): CA 64.167 64.167 63.623 0.544 RESID 37 (P): CB 32.747 32.747 32.187 0.561 RESID 38 (D): N 115.438 115.438 117.506 -2.068 RESID 38 (D): HA 4.875 4.875 4.265 0.610 RESID 38 (D): C 174.513 174.513 174.702 -0.189 RESID 38 (D): CA 54.803 54.803 55.743 -0.940 RESID 38 (D): CB 41.797 41.797 39.849 1.948 RESID 38 (D): H 8.264 8.264 8.856 -0.592 RESID 39 (S): N 116.126 116.126 114.591 1.535 RESID 39 (S): HA 4.644 4.644 4.616 0.028 RESID 39 (S): C 171.643 171.643 174.508 -2.865 RESID 39 (S): CA 55.128 55.128 57.267 -2.139 RESID 39 (S): CB 62.124 62.124 66.012 -3.888 RESID 39 (S): H 7.183 7.183 7.662 -0.479 RESID 40 (E): N 133.762 133.762 124.306 9.456 RESID 40 (E): C 176.461 176.461 178.161 -1.700 RESID 40 (E): CA 59.315 59.315 59.156 0.159 RESID 40 (E): CB 28.593 28.593 29.485 -0.892 RESID 40 (E): H 8.418 8.418 8.765 -0.347 RESID 41 (T): N 115.160 115.160 114.655 0.505 RESID 41 (T): HA 3.485 3.485 4.005 -0.520 RESID 41 (T): C 174.834 174.834 175.938 -1.104 RESID 41 (T): CA 66.112 66.112 65.584 0.528 RESID 41 (T): CB 68.691 68.691 68.324 0.367 RESID 41 (T): H 7.809 7.809 7.998 -0.189 RESID 42 (A): N 127.352 127.352 123.835 3.517 RESID 42 (A): HA 3.811 3.811 4.085 -0.274 RESID 42 (A): C 177.238 177.238 179.466 -2.228 RESID 42 (A): CA 55.584 55.584 55.050 0.534 RESID 42 (A): CB 19.041 19.041 17.914 1.127 RESID 42 (A): H 8.513 8.513 8.016 0.497 RESID 43 (V): N 119.488 119.488 118.735 0.753 RESID 43 (V): HA 3.947 3.947 3.687 0.260 RESID 43 (V): C 177.114 177.114 177.632 -0.518 RESID 43 (V): CA 66.748 66.748 65.890 0.858 RESID 43 (V): CB 30.928 30.928 31.926 -0.998 RESID 43 (V): H 8.072 8.072 7.382 0.690 RESID 44 (M): N 119.188 119.188 118.184 1.004 RESID 44 (M): HA 4.343 4.343 4.036 0.307 RESID 44 (M): C 179.321 179.321 178.462 0.859 RESID 44 (M): CA 57.535 57.535 59.499 -1.964 RESID 44 (M): CB 29.601 29.601 32.422 -2.821 RESID 44 (M): H 8.632 8.632 8.048 0.584 RESID 45 (R): N 123.343 123.343 120.283 3.060 RESID 45 (R): HA 4.085 4.085 4.051 0.034 RESID 45 (R): C 178.077 178.077 178.627 -0.550 RESID 45 (R): CA 59.984 59.984 59.432 0.552 RESID 45 (R): CB 29.426 29.426 30.059 -0.633 RESID 45 (R): H 7.895 7.895 8.338 -0.443 RESID 46 (L): N 126.501 126.501 120.164 6.337 RESID 46 (L): HA 3.878 3.878 4.079 -0.201 RESID 46 (L): C 176.844 176.844 179.291 -2.447 RESID 46 (L): CA 59.415 59.415 57.703 1.712 RESID 46 (L): CB 41.523 41.523 42.120 -0.597 RESID 46 (L): H 8.337 8.337 7.869 0.468 RESID 47 (L): N 121.230 121.230 118.514 2.716 RESID 47 (L): HA 3.872 3.872 3.950 -0.078 RESID 47 (L): C 178.703 178.703 178.502 0.201 RESID 47 (L): CA 58.419 58.419 57.597 0.822 RESID 47 (L): CB 39.694 39.694 41.471 -1.777 RESID 47 (L): H 9.058 9.058 8.331 0.727 RESID 48 (E): N 121.525 121.525 119.745 1.780 RESID 48 (E): HA 4.068 4.068 4.122 -0.054 RESID 48 (E): C 178.367 178.367 178.073 0.294 RESID 48 (E): CA 59.087 59.087 58.634 0.453 RESID 48 (E): CB 29.436 29.436 29.903 -0.467 RESID 48 (E): H 8.227 8.227 7.960 0.267 RESID 49 (L): N 123.333 123.333 117.429 5.904 RESID 49 (L): HA 4.116 4.116 4.348 -0.232 RESID 49 (L): C 177.466 177.466 178.734 -1.268 RESID 49 (L): CA 57.929 57.929 56.972 0.957 RESID 49 (L): CB 42.643 42.643 42.306 0.338 RESID 49 (L): H 7.939 7.939 7.799 0.140 RESID 50 (K): N 114.639 114.639 117.244 -2.605 RESID 50 (K): HA 4.051 4.051 4.178 -0.127 RESID 50 (K): C 173.967 173.967 176.916 -2.949 RESID 50 (K): CA 55.960 55.960 56.924 -0.964 RESID 50 (K): CB 31.615 31.615 32.881 -1.266 RESID 50 (K): H 7.746 7.746 8.138 -0.392 RESID 51 (Q): N 120.082 120.082 116.215 3.867 RESID 51 (Q): HA 4.579 4.579 3.991 0.588 RESID 51 (Q): C 173.267 173.267 175.579 -2.312 RESID 51 (Q): CA 56.828 56.828 57.161 -0.333 RESID 51 (Q): CB 26.439 26.439 27.373 -0.934 RESID 51 (Q): H 8.057 8.057 7.948 0.109 RESID 52 (R): N 123.269 123.269 118.845 4.424 RESID 52 (R): HA 4.951 4.951 4.407 0.544 RESID 52 (R): C 172.109 172.109 174.534 -2.425 RESID 52 (R): CA 52.358 52.358 56.976 -4.618 RESID 52 (R): CB 34.449 34.449 29.778 4.671 RESID 52 (R): H 8.146 8.146 8.331 -0.185 RESID 53 (P): HA 3.942 3.942 4.484 -0.542 RESID 53 (P): C 177.456 177.456 177.838 -0.382 RESID 53 (P): CA 62.416 62.416 64.688 -2.272 RESID 53 (P): CB 32.547 32.547 31.460 1.087 RESID 54 (V): N 125.681 125.681 119.962 5.719 RESID 54 (V): HA 4.732 4.732 3.640 1.092 RESID 54 (V): C 174.627 174.627 176.677 -2.050 RESID 54 (V): CA 63.252 63.252 65.904 -2.652 RESID 54 (V): CB 32.246 32.246 31.906 0.340 RESID 54 (V): H 8.871 8.871 7.779 1.092 RESID 55 (D): N 117.827 117.827 116.446 1.381 RESID 55 (D): HA 4.257 4.257 4.597 -0.340 RESID 55 (D): C 176.255 176.255 178.307 -2.052 RESID 55 (D): CA 55.477 55.477 56.336 -0.859 RESID 55 (D): CB 41.176 41.176 40.923 0.253 RESID 55 (D): H 8.063 8.063 8.084 -0.021 RESID 56 (K): N 119.330 119.330 118.800 0.530 RESID 56 (K): HA 4.261 4.261 4.118 0.143 RESID 56 (K): C 176.149 176.149 177.081 -0.932 RESID 56 (K): CA 59.494 59.494 57.269 2.225 RESID 56 (K): CB 32.755 32.755 33.090 -0.335 RESID 56 (K): H 7.071 7.071 8.025 -0.954 RESID 57 (G): N 107.729 107.729 108.516 -0.787 RESID 57 (G): C 170.742 170.742 174.423 -3.681 RESID 57 (G): CA 43.946 43.946 44.799 -0.853 RESID 57 (G): H 7.078 7.078 8.158 -1.080 RESID 58 (L): N 121.988 121.988 121.139 0.849 RESID 58 (L): HA 4.798 4.798 4.625 0.173 RESID 58 (L): C 173.446 173.446 175.983 -2.537 RESID 58 (L): CA 53.591 53.591 55.752 -2.161 RESID 58 (L): CB 47.742 47.742 42.468 5.274 RESID 58 (L): H 8.558 8.558 8.047 0.511 RESID 59 (I): N 121.051 121.051 116.398 4.653 RESID 59 (I): HA 4.754 4.754 4.604 0.150 RESID 59 (I): C 175.134 175.134 175.410 -0.276 RESID 59 (I): CA 59.809 59.809 60.003 -0.194 RESID 59 (I): CB 33.350 33.350 39.469 -6.119 RESID 59 (I): H 7.588 7.588 7.630 -0.042 RESID 60 (L): N 123.383 123.383 124.698 -1.315 RESID 60 (L): HA 5.149 5.149 4.701 0.448 RESID 60 (L): C 173.283 173.283 175.077 -1.794 RESID 60 (L): CA 53.068 53.068 53.623 -0.555 RESID 60 (L): CB 44.011 44.011 44.924 -0.913 RESID 60 (L): H 8.085 8.085 8.038 0.047 RESID 61 (I): N 124.485 124.485 122.733 1.752 RESID 61 (I): HA 5.325 5.325 5.204 0.121 RESID 61 (I): C 171.260 171.260 173.786 -2.526 RESID 61 (I): CA 58.623 58.623 58.471 0.152 RESID 61 (I): CB 43.049 43.049 41.743 1.306 RESID 61 (I): H 9.220 9.220 8.333 0.887 RESID 62 (A): N 125.122 125.122 130.487 -5.365 RESID 62 (A): HA 5.169 5.169 4.933 0.236 RESID 62 (A): C 174.244 174.244 175.677 -1.433 RESID 62 (A): CA 50.801 50.801 50.328 0.473 RESID 62 (A): CB 24.610 24.610 22.201 2.409 RESID 62 (A): H 8.150 8.150 8.661 -0.511 RESID 63 (A): N 118.365 118.365 123.634 -5.269 RESID 63 (A): HA 4.133 4.133 4.640 -0.507 RESID 63 (A): C 175.974 175.974 176.526 -0.552 RESID 63 (A): CA 52.642 52.642 52.038 0.603 RESID 63 (A): CB 21.447 21.447 19.884 1.563 RESID 63 (A): H 7.854 7.854 8.475 -0.621 RESID 64 (N): N 109.697 109.697 114.581 -4.884 RESID 64 (N): HA 4.410 4.410 4.764 -0.354 RESID 64 (N): C 172.472 172.472 175.285 -2.813 RESID 64 (N): CA 52.031 52.031 51.919 0.112 RESID 64 (N): CB 39.882 39.882 40.349 -0.466 RESID 64 (N): H 7.219 7.219 8.006 -0.787 RESID 65 (Y): N 122.161 122.161 121.651 0.510 RESID 65 (Y): HA 3.796 3.796 4.333 -0.537 RESID 65 (Y): C 175.528 175.528 176.899 -1.371 RESID 65 (Y): CA 60.665 60.665 61.132 -0.467 RESID 65 (Y): CB 39.017 39.017 38.370 0.647 RESID 65 (Y): H 9.144 9.144 8.846 0.298 RESID 66 (E): N 119.993 119.993 117.749 2.244 RESID 66 (E): HA 3.550 3.550 4.141 -0.591 RESID 66 (E): C 177.870 177.870 177.689 0.181 RESID 66 (E): CA 60.267 60.267 59.418 0.849 RESID 66 (E): CB 28.180 28.180 28.804 -0.624 RESID 66 (E): H 8.524 8.524 8.590 -0.066 RESID 67 (Q): N 116.225 116.225 114.042 2.183 RESID 67 (Q): HA 3.968 3.968 4.429 -0.461 RESID 67 (Q): C 175.787 175.787 176.981 -1.194 RESID 67 (Q): CA 58.235 58.235 56.645 1.589 RESID 67 (Q): CB 29.709 29.709 29.179 0.530 RESID 67 (Q): H 7.584 7.584 7.645 -0.061 RESID 68 (L): N 116.389 116.389 120.418 -4.029 RESID 68 (L): HA 4.039 4.039 4.476 -0.437 RESID 68 (L): C 175.857 175.857 178.221 -2.364 RESID 68 (L): CA 55.366 55.366 55.796 -0.430 RESID 68 (L): CB 43.215 43.215 41.792 1.423 RESID 68 (L): H 7.078 7.078 7.955 -0.877 RESID 69 (K): N 120.060 120.060 119.948 0.112 RESID 69 (K): C 172.917 172.917 176.134 -3.217 RESID 69 (K): CA 60.864 60.864 59.230 1.634 RESID 69 (K): CB 30.362 30.362 32.181 -1.819 RESID 69 (K): H 7.033 7.033 7.915 -0.882 RESID 70 (P): HA 4.057 4.057 4.506 -0.449 RESID 70 (P): C 175.731 175.731 176.322 -0.591 RESID 70 (P): CA 64.923 64.923 63.157 1.766 RESID 70 (P): CB 31.155 31.155 32.305 -1.150 RESID 71 (Y): N 113.647 113.647 120.273 -6.626 RESID 71 (Y): HA 3.981 3.981 4.503 -0.522 RESID 71 (Y): C 173.808 173.808 174.034 -0.226 RESID 71 (Y): CA 58.761 58.761 59.016 -0.255 RESID 71 (Y): CB 39.992 39.992 39.366 0.626 RESID 71 (Y): H 7.980 7.980 7.656 0.324 RESID 72 (I): N 111.832 111.832 115.822 -3.990 RESID 72 (I): HA 4.841 4.841 4.117 0.724 RESID 72 (I): C 171.643 171.643 175.488 -3.845 RESID 72 (I): CA 59.436 59.436 59.429 0.007 RESID 72 (I): CB 42.196 42.196 41.126 1.070 RESID 72 (I): H 7.229 7.229 7.276 -0.047 RESID 73 (D): N 120.903 120.903 120.986 -0.083 RESID 73 (D): HA 4.941 4.941 4.392 0.549 RESID 73 (D): C 173.021 173.021 176.176 -3.155 RESID 73 (D): CA 52.141 52.141 55.785 -3.644 RESID 73 (D): CB 41.300 41.300 41.029 0.271 RESID 73 (D): H 8.401 8.401 8.916 -0.515 RESID 74 (D): N 123.004 123.004 114.467 8.537 RESID 74 (D): HA 4.879 4.879 4.328 0.551 RESID 74 (D): C 178.709 178.709 176.066 2.643 RESID 74 (D): CA 52.365 52.365 55.203 -2.838 RESID 74 (D): CB 41.747 41.747 40.207 1.540 RESID 74 (D): H 8.182 8.182 8.352 -0.170 RESID 75 (T): N 113.964 113.964 111.926 2.038 RESID 75 (T): HA 3.906 3.906 4.258 -0.352 RESID 75 (T): C 174.512 174.512 175.543 -1.031 RESID 75 (T): CA 65.218 65.218 63.598 1.620 RESID 75 (T): CB 69.754 69.754 68.713 1.041 RESID 75 (T): H 8.637 8.637 7.882 0.755 RESID 76 (M): N 120.492 120.492 118.755 1.737 RESID 76 (M): HA 4.557 4.557 4.386 0.171 RESID 76 (M): C 174.751 174.751 176.271 -1.520 RESID 76 (M): CA 56.146 56.146 56.570 -0.424 RESID 76 (M): CB 29.031 29.031 31.870 -2.839 RESID 76 (M): H 8.885 8.885 7.817 1.068 RESID 77 (L): N 123.094 123.094 121.689 1.405 RESID 77 (L): HA 4.526 4.526 4.193 0.333 RESID 77 (L): C 176.658 176.658 175.696 0.962 RESID 77 (L): CA 55.023 55.023 55.849 -0.827 RESID 77 (L): CB 42.544 42.544 42.493 0.051 RESID 77 (L): H 7.255 7.255 7.735 -0.480 RESID 78 (T): N 115.997 115.997 117.258 -1.261 RESID 78 (T): HA 4.448 4.448 4.492 -0.044 RESID 78 (T): C 174.164 174.164 174.336 -0.172 RESID 78 (T): CA 60.000 60.000 60.035 -0.035 RESID 78 (T): CB 71.404 71.404 71.163 0.241 RESID 78 (T): H 9.051 9.051 7.783 1.268 RESID 79 (D): N 122.460 122.460 122.573 -0.113 RESID 79 (D): HA 4.196 4.196 4.431 -0.235 RESID 79 (D): C 177.459 177.459 178.129 -0.670 RESID 79 (D): CA 58.036 58.036 57.362 0.674 RESID 79 (D): CB 39.497 39.497 40.679 -1.182 RESID 79 (D): H 8.851 8.851 8.733 0.118 RESID 80 (V): N 120.745 120.745 120.150 0.595 RESID 80 (V): HA 3.729 3.729 3.685 0.044 RESID 80 (V): C 177.490 177.490 177.255 0.235 RESID 80 (V): CA 65.525 65.525 65.343 0.182 RESID 80 (V): CB 31.835 31.835 31.841 -0.006 RESID 80 (V): H 7.901 7.901 7.351 0.550 RESID 81 (Q): N 122.889 122.889 119.280 3.609 RESID 81 (Q): HA 3.883 3.883 4.089 -0.206 RESID 81 (Q): C 178.087 178.087 177.769 0.318 RESID 81 (Q): CA 58.704 58.704 59.336 -0.632 RESID 81 (Q): CB 28.913 28.913 27.892 1.021 RESID 81 (Q): H 7.496 7.496 7.777 -0.281 RESID 82 (R): N 120.341 120.341 118.436 1.905 RESID 82 (R): HA 3.386 3.386 3.950 -0.564 RESID 82 (R): C 175.551 175.551 178.737 -3.186 RESID 82 (R): CA 60.338 60.338 58.568 1.770 RESID 82 (R): CB 29.903 29.903 28.851 1.052 RESID 82 (R): H 8.353 8.353 7.475 0.878 RESID 83 (E): N 119.915 119.915 120.219 -0.304 RESID 83 (E): HA 4.100 4.100 4.067 0.033 RESID 83 (E): C 178.015 178.015 178.953 -0.938 RESID 83 (E): CA 59.418 59.418 59.648 -0.230 RESID 83 (E): CB 29.038 29.038 29.452 -0.414 RESID 83 (E): H 8.048 8.048 8.123 -0.075 RESID 84 (T): N 117.730 117.730 116.933 0.797 RESID 84 (T): HA 3.716 3.716 4.027 -0.311 RESID 84 (T): C 174.492 174.492 176.858 -2.366 RESID 84 (T): CA 66.232 66.232 67.031 -0.799 RESID 84 (T): CB 68.511 68.511 68.925 -0.414 RESID 84 (T): H 7.671 7.671 8.452 -0.781 RESID 85 (I): N 124.588 124.588 121.870 2.718 RESID 85 (I): HA 2.742 2.742 3.876 -1.134 RESID 85 (I): C 175.612 175.612 176.282 -0.670 RESID 85 (I): CA 63.623 63.623 64.284 -0.661 RESID 85 (I): CB 38.017 38.017 38.215 -0.198 RESID 85 (I): H 6.983 6.983 8.510 -1.527 RESID 86 (F): N 116.293 116.293 119.131 -2.838 RESID 86 (F): HA 4.204 4.204 4.482 -0.278 RESID 86 (F): C 177.062 177.062 176.601 0.461 RESID 86 (F): CA 59.315 59.315 60.053 -0.738 RESID 86 (F): CB 36.873 36.873 40.106 -3.233 RESID 86 (F): H 8.145 8.145 8.211 -0.066 RESID 87 (S): N 114.633 114.633 113.127 1.506 RESID 87 (S): HA 4.390 4.390 4.384 0.006 RESID 87 (S): C 174.046 174.046 174.562 -0.516 RESID 87 (S): CA 60.671 60.671 59.458 1.213 RESID 87 (S): CB 63.237 63.237 63.947 -0.710 RESID 87 (S): H 7.833 7.833 8.443 -0.610 RESID 88 (R): N 121.555 121.555 121.043 0.512 RESID 88 (R): HA 4.465 4.465 4.305 0.160 RESID 88 (R): C 173.240 173.240 174.879 -1.639 RESID 88 (R): CA 55.084 55.084 54.935 0.149 RESID 88 (R): CB 30.441 30.441 30.440 0.001 RESID 88 (R): H 7.616 7.616 7.562 0.054 RESID 89 (W): N 120.876 120.876 122.508 -1.632 RESID 89 (W): HA 5.433 5.433 4.414 1.019 RESID 89 (W): C 173.605 173.605 174.723 -1.118 RESID 89 (W): CA 51.065 51.065 57.045 -5.980 RESID 89 (W): CB 33.355 33.355 27.966 5.388 RESID 89 (W): H 7.608 7.608 8.060 -0.452 RESID 90 (P): HA 4.485 4.485 4.427 0.058 RESID 90 (P): C 175.311 175.311 176.361 -1.050 RESID 90 (P): CA 61.694 61.694 64.305 -2.611 RESID 90 (P): CB 34.413 34.413 32.964 1.449 RESID 91 (G): N 114.281 114.281 106.219 8.062 RESID 91 (G): C 171.114 171.114 172.782 -1.668 RESID 91 (G): CA 46.487 46.487 44.723 1.764 RESID 91 (G): H 9.473 9.473 7.894 1.579 RESID 92 (P): HA 4.527 4.527 4.186 0.341 RESID 92 (P): C 173.803 173.803 175.915 -2.112 RESID 92 (P): CA 63.037 63.037 64.057 -1.020 RESID 92 (P): CB 29.092 29.092 32.014 -2.922 RESID 93 (V): N 125.784 125.784 115.309 10.475 RESID 93 (V): HA 4.258 4.258 4.128 0.130 RESID 93 (V): C 171.889 171.889 173.935 -2.046 RESID 93 (V): CA 62.170 62.170 60.169 2.001 RESID 93 (V): CB 34.234 34.234 34.745 -0.511 RESID 93 (V): H 8.807 8.807 7.269 1.538 RESID 94 (T): N 129.210 129.210 122.326 6.884 RESID 94 (T): HA 4.978 4.978 4.388 0.590 RESID 94 (T): C 171.973 171.973 173.350 -1.377 RESID 94 (T): CA 60.880 60.880 62.990 -2.110 RESID 94 (T): CB 69.782 69.782 69.677 0.105 RESID 94 (T): H 8.902 8.902 8.247 0.655 RESID 95 (F): N 125.763 125.763 124.454 1.309 RESID 95 (F): HA 5.570 5.570 4.839 0.731 RESID 95 (F): C 174.118 174.118 174.802 -0.684 RESID 95 (F): CA 56.558 56.558 56.600 -0.042 RESID 95 (F): CB 44.415 44.415 42.012 2.403 RESID 95 (F): H 9.750 9.750 8.180 1.570 RESID 96 (V): N 122.662 122.662 122.079 0.583 RESID 96 (V): HA 4.527 4.527 4.398 0.129 RESID 96 (V): C 174.794 174.794 175.228 -0.434 RESID 96 (V): CA 62.134 62.134 61.282 0.852 RESID 96 (V): CB 32.127 32.127 30.376 1.751 RESID 96 (V): H 8.896 8.896 8.512 0.384 RESID 97 (F): N 132.248 132.248 128.358 3.890 RESID 97 (F): HA 4.857 4.857 4.864 -0.007 RESID 97 (F): C 171.456 171.456 174.082 -2.626 RESID 97 (F): CA 55.502 55.502 55.963 -0.461 RESID 97 (F): CB 42.120 42.120 40.365 1.755 RESID 97 (F): H 9.319 9.319 8.487 0.832 RESID 98 (P): HA 3.884 3.884 4.768 -0.884 RESID 98 (P): C 172.793 172.793 175.728 -2.935 RESID 98 (P): CA 63.497 63.497 62.270 1.227 RESID 98 (P): CB 32.208 32.208 31.174 1.034 RESID 99 (A): N 126.126 126.126 128.616 -2.490 RESID 99 (A): HA 5.181 5.181 4.351 0.830 RESID 99 (A): C 173.850 173.850 176.341 -2.491 RESID 99 (A): CA 48.477 48.477 49.481 -1.004 RESID 99 (A): CB 20.123 20.123 18.793 1.330 RESID 99 (A): H 8.243 8.243 7.579 0.664 RESID 100 (P): C 175.808 175.808 175.536 0.272 RESID 100 (P): CA 61.719 61.719 62.967 -1.248 RESID 100 (P): CB 33.022 33.022 32.201 0.821 RESID 101 (A): N 123.863 123.863 123.161 0.702 RESID 101 (A): HA 4.009 4.009 4.386 -0.377 RESID 101 (A): C 176.502 176.502 177.701 -1.199 RESID 101 (A): CA 54.332 54.332 52.060 2.272 RESID 101 (A): CB 18.247 18.247 19.642 -1.395 RESID 101 (A): H 8.817 8.817 7.799 1.018 RESID 102 (T): N 135.451 135.451 112.212 23.239 RESID 102 (T): HA 3.883 3.883 4.179 -0.296 RESID 102 (T): C 174.834 174.834 174.600 0.234 RESID 102 (T): CA 61.910 61.910 64.980 -3.070 RESID 102 (T): CB 68.732 68.732 69.268 -0.536 RESID 102 (T): H 6.937 6.937 8.044 -1.107 RESID 103 (T): N 125.315 125.315 110.454 14.861 RESID 103 (T): HA 4.283 4.283 4.433 -0.150 RESID 103 (T): C 170.368 170.368 172.492 -2.124 RESID 103 (T): CA 62.058 62.058 62.270 -0.212 RESID 103 (T): CB 68.276 68.276 67.914 0.362 RESID 103 (T): H 7.700 7.700 7.587 0.113 RESID 104 (P): C 176.665 176.665 176.661 0.004 RESID 104 (P): CA 62.856 62.856 62.980 -0.124 RESID 104 (P): CB 30.340 30.340 32.496 -2.156 RESID 105 (R): N 123.437 123.437 114.708 8.729 RESID 105 (R): HA 4.698 4.698 4.315 0.383 RESID 105 (R): C 177.178 177.178 175.388 1.790 RESID 105 (R): CA 55.813 55.813 56.499 -0.686 RESID 105 (R): CB 30.248 30.248 30.825 -0.577 RESID 105 (R): H 8.871 8.871 8.356 0.515 RESID 106 (W): N 115.137 115.137 118.946 -3.809 RESID 106 (W): HA 4.473 4.473 4.633 -0.160 RESID 106 (W): C 173.869 173.869 176.069 -2.200 RESID 106 (W): CA 58.917 58.917 58.500 0.417 RESID 106 (W): CB 25.124 25.124 28.424 -3.300 RESID 106 (W): H 6.556 6.556 7.686 -1.130 RESID 107 (L): N 119.252 119.252 112.485 6.767 RESID 107 (L): HA 4.663 4.663 4.241 0.422 RESID 107 (L): C 175.213 175.213 176.607 -1.394 RESID 107 (L): CA 53.023 53.023 55.299 -2.276 RESID 107 (L): CB 45.941 45.941 40.258 5.683 RESID 107 (L): H 7.048 7.048 7.182 -0.134 RESID 108 (T): N 106.849 106.849 109.865 -3.016 RESID 108 (T): HA 4.240 4.240 4.573 -0.333 RESID 108 (T): C 178.353 178.353 174.535 3.818 RESID 108 (T): CA 63.325 63.325 62.604 0.721 RESID 108 (T): CB 69.149 69.149 71.959 -2.810 RESID 108 (T): H 7.240 7.240 7.416 -0.176 RESID 109 (G): N 113.488 113.488 109.379 4.109 RESID 109 (G): C 174.689 174.689 173.691 0.998 RESID 109 (G): CA 46.182 46.182 46.500 -0.318 RESID 109 (G): H 8.415 8.415 8.527 -0.112 RESID 110 (R): N 124.617 124.617 117.750 6.867 RESID 110 (R): HA 4.258 4.258 4.413 -0.155 RESID 110 (R): C 173.194 173.194 175.254 -2.060 RESID 110 (R): CA 56.244 56.244 56.200 0.044 RESID 110 (R): CB 29.134 29.134 30.853 -1.719 RESID 110 (R): H 8.609 8.609 7.812 0.797 RESID 111 (F): N 122.359 122.359 120.169 2.190 RESID 111 (F): HA 4.569 4.569 4.450 0.119 RESID 111 (F): C 173.290 173.290 174.494 -1.204 RESID 111 (F): CA 57.377 57.377 58.526 -1.149 RESID 111 (F): CB 40.943 40.943 39.605 1.338 RESID 111 (F): H 7.214 7.214 7.866 -0.652 RESID 112 (D): N 123.218 123.218 116.062 7.156 RESID 112 (D): HA 5.128 5.128 4.700 0.428 RESID 112 (D): C 173.995 173.995 174.643 -0.648 RESID 112 (D): CA 52.968 52.968 53.351 -0.383 RESID 112 (D): CB 39.898 39.898 40.433 -0.535 RESID 112 (D): H 8.633 8.633 8.386 0.247 RESID 113 (S): N 113.789 113.789 115.046 -1.257 RESID 113 (S): HA 5.201 5.201 5.421 -0.220 RESID 113 (S): C 170.482 170.482 172.863 -2.381 RESID 113 (S): CA 56.655 56.655 57.642 -0.987 RESID 113 (S): CB 66.545 66.545 66.104 0.441 RESID 113 (S): H 7.334 7.334 7.776 -0.442 RESID 114 (L): N 123.585 123.585 114.664 8.921 RESID 114 (L): HA 4.607 4.607 4.746 -0.139 RESID 114 (L): C 172.006 172.006 175.392 -3.386 RESID 114 (L): CA 54.393 54.393 54.258 0.135 RESID 114 (L): CB 47.897 47.897 44.211 3.686 RESID 114 (L): H 9.596 9.596 8.723 0.873 RESID 115 (A): N 134.098 134.098 123.876 10.222 RESID 115 (A): HA 5.040 5.040 4.636 0.404 RESID 115 (A): C 174.244 174.244 176.523 -2.279 RESID 115 (A): CA 50.771 50.771 52.098 -1.327 RESID 115 (A): CB 20.440 20.440 19.304 1.136 RESID 115 (A): H 8.710 8.710 8.853 -0.143 RESID 116 (V): N 114.917 114.917 122.802 -7.885 RESID 116 (V): HA 5.804 5.804 4.929 0.875 RESID 116 (V): C 173.384 173.384 173.498 -0.114 RESID 116 (V): CA 58.466 58.466 60.406 -1.940 RESID 116 (V): CB 35.919 35.919 35.813 0.106 RESID 116 (V): H 9.200 9.200 8.355 0.845 RESID 117 (R): N 123.415 123.415 123.273 0.142 RESID 117 (R): HA 4.957 4.957 4.834 0.123 RESID 117 (R): C 171.643 171.643 173.465 -1.822 RESID 117 (R): CA 57.332 57.332 55.040 2.292 RESID 117 (R): CB 37.434 37.434 35.007 2.428 RESID 117 (R): H 8.914 8.914 8.839 0.075 RESID 118 (V): HA 3.768 3.768 5.193 -1.425 RESID 118 (V): C 172.451 172.451 175.198 -2.747 RESID 118 (V): CA 60.850 60.850 60.559 0.290 RESID 118 (V): CB 30.634 30.634 34.077 -3.443 RESID 119 (T): N 119.817 119.817 121.448 -1.631 RESID 119 (T): HA 4.445 4.445 4.623 -0.178 RESID 119 (T): C 169.695 169.695 172.665 -2.970 RESID 119 (T): CA 60.303 60.303 61.221 -0.918 RESID 119 (T): CB 69.547 69.547 70.860 -1.313 RESID 119 (T): H 7.220 7.220 8.364 -1.144 RESID 120 (D): N 123.103 123.103 128.833 -5.730 RESID 120 (D): HA 4.430 4.430 4.974 -0.544 RESID 120 (D): C 176.222 176.222 174.806 1.416 RESID 120 (D): CA 51.852 51.852 53.809 -1.957 RESID 120 (D): CB 41.222 41.222 40.976 0.246 RESID 120 (D): H 8.543 8.543 8.762 -0.219 RESID 121 (H): N 130.229 130.229 122.002 8.227 RESID 121 (H): C 173.663 173.663 173.312 0.351 RESID 121 (H): CA 56.695 56.695 56.380 0.315 RESID 121 (H): CB 31.574 31.574 30.335 1.239 RESID 121 (H): H 8.748 8.748 8.594 0.154 RESID 122 (P): HA 3.819 3.819 4.443 -0.624 RESID 122 (P): C 173.058 173.058 177.378 -4.320 RESID 122 (P): CA 65.226 65.226 61.629 3.597 RESID 122 (P): CB 32.133 32.133 32.857 -0.724 RESID 123 (L): N 123.630 123.630 119.845 3.785 RESID 123 (L): HA 4.275 4.275 4.247 0.028 RESID 123 (L): C 176.924 176.924 178.575 -1.651 RESID 123 (L): CA 57.006 57.006 55.992 1.014 RESID 123 (L): CB 42.237 42.237 41.430 0.807 RESID 123 (L): H 8.740 8.740 8.659 0.081 RESID 124 (V): N 121.948 121.948 118.511 3.437 RESID 124 (V): HA 3.185 3.185 3.700 -0.515 RESID 124 (V): C 176.687 176.687 177.474 -0.787 RESID 124 (V): CA 66.715 66.715 66.175 0.540 RESID 124 (V): CB 31.223 31.223 31.418 -0.195 RESID 124 (V): H 7.485 7.485 7.768 -0.283 RESID 125 (V): N 120.958 120.958 118.724 2.234 RESID 125 (V): HA 3.130 3.130 3.648 -0.518 RESID 125 (V): C 175.870 175.870 177.405 -1.535 RESID 125 (V): CA 67.653 67.653 66.709 0.944 RESID 125 (V): CB 31.800 31.800 30.337 1.463 RESID 125 (V): H 8.539 8.539 7.351 1.188 RESID 126 (A): N 121.912 121.912 122.094 -0.182 RESID 126 (A): HA 3.986 3.986 3.938 0.048 RESID 126 (A): C 179.476 179.476 179.804 -0.328 RESID 126 (A): CA 55.299 55.299 55.021 0.278 RESID 126 (A): CB 18.011 18.011 18.067 -0.056 RESID 126 (A): H 7.445 7.445 8.240 -0.795 RESID 127 (L): N 123.493 123.493 119.005 4.488 RESID 127 (L): HA 3.956 3.956 4.209 -0.253 RESID 127 (L): C 176.544 176.544 178.556 -2.012 RESID 127 (L): CA 58.538 58.538 57.783 0.755 RESID 127 (L): CB 42.361 42.361 41.883 0.478 RESID 127 (L): H 8.669 8.669 7.789 0.880 RESID 128 (C): N 118.765 118.765 118.535 0.230 RESID 128 (C): HA 4.196 4.196 4.408 -0.212 RESID 128 (C): C 177.798 177.798 177.282 0.516 RESID 128 (C): CA 65.208 65.208 62.400 2.808 RESID 128 (C): CB 26.945 26.945 26.866 0.078 RESID 128 (C): H 9.001 9.001 8.869 0.132 RESID 129 (Q): N 122.609 122.609 120.802 1.807 RESID 129 (Q): HA 3.804 3.804 3.995 -0.191 RESID 129 (Q): C 176.678 176.678 178.147 -1.469 RESID 129 (Q): CA 59.381 59.381 58.678 0.703 RESID 129 (Q): CB 28.109 28.109 27.414 0.695 RESID 129 (Q): H 8.853 8.853 8.947 -0.094 RESID 130 (A): N 122.827 122.827 122.587 0.240 RESID 130 (A): HA 4.057 4.057 4.079 -0.022 RESID 130 (A): C 177.984 177.984 179.678 -1.694 RESID 130 (A): CA 54.528 54.528 54.525 0.003 RESID 130 (A): CB 18.767 18.767 18.078 0.689 RESID 130 (A): H 7.779 7.779 7.722 0.057 RESID 131 (Y): N 120.835 120.835 118.663 2.172 RESID 131 (Y): HA 4.449 4.449 4.187 0.262 RESID 131 (Y): C 175.445 175.445 176.668 -1.223 RESID 131 (Y): CA 57.732 57.732 60.065 -2.333 RESID 131 (Y): CB 39.526 39.526 39.049 0.477 RESID 131 (Y): H 8.961 8.961 7.980 0.981 RESID 132 (G): N 105.241 105.241 105.371 -0.130 RESID 132 (G): C 171.502 171.502 173.981 -2.479 RESID 132 (G): CA 44.783 44.783 45.308 -0.525 RESID 132 (G): H 8.031 8.031 8.215 -0.184 RESID 133 (K): N 120.840 120.840 118.903 1.937 RESID 133 (K): HA 4.594 4.594 4.780 -0.186 RESID 133 (K): C 169.249 169.249 173.919 -4.670 RESID 133 (K): CA 54.472 54.472 53.024 1.448 RESID 133 (K): CB 33.454 33.454 35.065 -1.611 RESID 133 (K): H 7.577 7.577 7.655 -0.078 RESID 134 (P): HA 4.733 4.733 4.287 0.446 RESID 134 (P): C 171.449 171.449 175.524 -4.075 RESID 134 (P): CA 62.111 62.111 63.422 -1.311 RESID 134 (P): CB 33.825 33.825 32.257 1.568 RESID 135 (L): N 113.273 113.273 119.963 -6.690 RESID 135 (L): HA 4.799 4.799 5.048 -0.249 RESID 135 (L): C 177.456 177.456 175.588 1.868 RESID 135 (L): CA 52.729 52.729 53.505 -0.776 RESID 135 (L): CB 45.694 45.694 46.303 -0.609 RESID 135 (L): H 8.047 8.047 8.367 -0.320 RESID 136 (V): N 121.108 121.108 123.328 -2.220 RESID 136 (V): HA 4.373 4.373 4.039 0.334 RESID 136 (V): C 174.541 174.541 174.395 0.146 RESID 136 (V): CA 63.623 63.623 62.828 0.795 RESID 136 (V): CB 32.755 32.755 32.841 -0.086 RESID 136 (V): H 7.445 7.445 8.391 -0.946 RESID 137 (S): N 122.661 122.661 122.157 0.504 RESID 137 (S): HA 4.884 4.884 5.091 -0.207 RESID 137 (S): C 172.078 172.078 173.664 -1.586 RESID 137 (S): CA 58.578 58.578 56.128 2.450 RESID 137 (S): CB 66.225 66.225 64.506 1.719 RESID 137 (S): H 8.949 8.949 8.527 0.422 RESID 138 (T): N 123.977 123.977 122.195 1.782 RESID 138 (T): HA 4.732 4.732 4.639 0.093 RESID 138 (T): C 171.239 171.239 173.428 -2.189 RESID 138 (T): CA 59.571 59.571 60.694 -1.123 RESID 138 (T): CB 69.570 69.570 71.656 -2.086 RESID 138 (T): H 8.361 8.361 8.987 -0.626 RESID 139 (S): HA 4.097 4.097 4.371 -0.274 RESID 139 (S): C 174.145 174.145 175.372 -1.227 RESID 139 (S): CA 60.310 60.310 58.553 1.757 RESID 139 (S): CB 63.580 63.580 64.344 -0.764 RESID 140 (A): N 127.002 127.002 128.361 -1.359 RESID 140 (A): HA 4.292 4.292 4.205 0.087 RESID 140 (A): C 171.873 171.873 178.127 -6.254 RESID 140 (A): CA 51.170 51.170 53.643 -2.473 RESID 140 (A): CB 17.031 17.031 19.086 -2.055 RESID 140 (A): H 8.890 8.890 8.854 0.036 RESID 141 (N): N 122.123 122.123 117.398 4.725 RESID 141 (N): HA 4.977 4.977 4.510 0.467 RESID 141 (N): C 173.216 173.216 174.810 -1.594 RESID 141 (N): CA 53.779 53.779 53.188 0.591 RESID 141 (N): CB 40.556 40.556 38.588 1.968 RESID 141 (N): H 7.493 7.493 7.770 -0.277 RESID 142 (L): N 123.208 123.208 121.064 2.144 RESID 142 (L): HA 4.275 4.275 4.613 -0.338 RESID 142 (L): C 176.482 176.482 177.870 -1.388 RESID 142 (L): CA 53.429 53.429 53.418 0.011 RESID 142 (L): CB 41.651 41.651 45.347 -3.696 RESID 142 (L): H 8.213 8.213 7.731 0.482 RESID 143 (S): N 117.319 117.319 114.312 3.007 RESID 143 (S): HA 3.992 3.992 4.337 -0.345 RESID 143 (S): C 175.186 175.186 175.484 -0.298 RESID 143 (S): CA 60.151 60.151 60.733 -0.582 RESID 143 (S): CB 62.682 62.682 63.367 -0.686 RESID 143 (S): H 8.935 8.935 8.404 0.531 RESID 144 (G): N 116.524 116.524 107.830 8.694 RESID 144 (G): C 172.244 172.244 173.262 -1.018 RESID 144 (G): CA 45.389 45.389 45.007 0.382 RESID 144 (G): H 8.898 8.898 8.172 0.726 RESID 145 (L): N 124.304 124.304 123.657 0.647 RESID 145 (L): HA 4.782 4.782 4.766 0.016 RESID 145 (L): C 172.917 172.917 175.036 -2.119 RESID 145 (L): CA 52.557 52.557 52.557 0.000 RESID 145 (L): CB 40.319 40.319 42.572 -2.253 RESID 145 (L): H 7.930 7.930 7.698 0.232 RESID 147 (P): C 175.700 175.700 176.322 -0.622 RESID 147 (P): CA 62.617 62.617 62.131 0.486 RESID 147 (P): CB 32.576 32.576 32.768 -0.192 RESID 148 (C): N 122.919 122.919 118.616 4.303 RESID 148 (C): HA 4.473 4.473 4.634 -0.161 RESID 148 (C): C 174.213 174.213 175.386 -1.173 RESID 148 (C): CA 60.338 60.338 55.912 4.426 RESID 148 (C): CB 31.176 31.176 27.807 3.369 RESID 148 (C): H 8.380 8.380 8.357 0.023 RESID 149 (R): N 123.553 123.553 125.029 -1.476 RESID 149 (R): HA 4.468 4.468 3.995 0.473 RESID 149 (R): C 173.394 173.394 174.740 -1.346 RESID 149 (R): CA 57.222 57.222 57.737 -0.515 RESID 149 (R): CB 32.420 32.420 30.229 2.191 RESID 149 (R): H 9.767 9.767 8.112 1.655 RESID 150 (T): N 108.055 108.055 107.213 0.842 RESID 150 (T): HA 4.905 4.905 3.565 1.340 RESID 150 (T): C 172.896 172.896 174.499 -1.603 RESID 150 (T): CA 58.419 58.419 58.575 -0.157 RESID 150 (T): CB 73.440 73.440 72.041 1.399 RESID 150 (T): H 7.056 7.056 6.892 0.164 RESID 151 (V): N 122.603 122.603 117.606 4.997 RESID 151 (V): C 175.607 175.607 177.108 -1.501 RESID 151 (V): CA 66.251 66.251 64.820 1.431 RESID 151 (V): CB 31.676 31.676 31.398 0.278 RESID 151 (V): H 8.697 8.697 8.672 0.025 RESID 152 (D): N 120.304 120.304 119.536 0.768 RESID 152 (D): HA 4.208 4.208 4.367 -0.159 RESID 152 (D): C 178.056 178.056 178.674 -0.618 RESID 152 (D): CA 57.609 57.609 57.383 0.226 RESID 152 (D): CB 40.096 40.096 39.774 0.322 RESID 152 (D): H 8.060 8.060 8.381 -0.321 RESID 153 (E): N 122.287 122.287 120.771 1.516 RESID 153 (E): HA 3.974 3.974 4.041 -0.067 RESID 153 (E): C 177.497 177.497 178.745 -1.248 RESID 153 (E): CA 59.610 59.610 59.226 0.384 RESID 153 (E): CB 29.286 29.286 29.377 -0.091 RESID 153 (E): H 7.752 7.752 8.277 -0.525 RESID 154 (V): N 121.854 121.854 120.043 1.811 RESID 154 (V): HA 3.917 3.917 4.110 -0.193 RESID 154 (V): C 176.989 176.989 178.505 -1.516 RESID 154 (V): CA 66.407 66.407 65.720 0.687 RESID 154 (V): CB 30.880 30.880 31.357 -0.477 RESID 154 (V): H 7.534 7.534 7.643 -0.109 RESID 155 (R): N 120.258 120.258 120.049 0.209 RESID 155 (R): HA 3.806 3.806 4.444 -0.638 RESID 155 (R): C 177.648 177.648 178.590 -0.942 RESID 155 (R): CA 58.904 58.904 58.555 0.349 RESID 155 (R): CB 29.825 29.825 30.212 -0.387 RESID 155 (R): H 8.180 8.180 7.805 0.375 RESID 156 (A): N 123.373 123.373 122.730 0.643 RESID 156 (A): HA 3.998 3.998 4.084 -0.086 RESID 156 (A): C 177.874 177.874 179.437 -1.563 RESID 156 (A): CA 54.785 54.785 54.589 0.196 RESID 156 (A): CB 18.125 18.125 18.414 -0.289 RESID 156 (A): H 7.762 7.762 8.258 -0.496 RESID 157 (Q): N 117.053 117.053 116.799 0.254 RESID 157 (Q): HA 3.898 3.898 4.196 -0.298 RESID 157 (Q): C 175.684 175.684 177.199 -1.515 RESID 157 (Q): CA 59.242 59.242 57.941 1.301 RESID 157 (Q): CB 30.256 30.256 29.373 0.883 RESID 157 (Q): H 7.542 7.542 8.373 -0.831 RESID 158 (F): N 115.624 115.624 119.506 -3.882 RESID 158 (F): HA 4.007 4.007 4.753 -0.746 RESID 158 (F): C 174.990 174.990 175.758 -0.768 RESID 158 (F): CA 58.835 58.835 58.658 0.177 RESID 158 (F): CB 38.720 38.720 41.097 -2.377 RESID 158 (F): H 8.819 8.819 8.101 0.718 RESID 159 (G): N 111.409 111.409 107.253 4.156 RESID 159 (G): C 173.290 173.290 174.404 -1.114 RESID 159 (G): CA 44.494 44.494 44.762 -0.268 RESID 159 (G): H 7.449 7.449 7.745 -0.296 RESID 160 (A): N 124.308 124.308 123.615 0.693 RESID 160 (A): HA 3.801 3.801 4.303 -0.502 RESID 160 (A): C 177.072 177.072 178.097 -1.025 RESID 160 (A): CA 55.117 55.117 54.658 0.459 RESID 160 (A): CB 18.583 18.583 19.083 -0.500 RESID 160 (A): H 8.404 8.404 7.606 0.798 RESID 161 (A): N 119.400 119.400 116.724 2.676 RESID 161 (A): HA 4.386 4.386 3.905 0.481 RESID 161 (A): C 176.067 176.067 176.026 0.041 RESID 161 (A): CA 51.133 51.133 52.606 -1.473 RESID 161 (A): CB 18.726 18.726 17.893 0.833 RESID 161 (A): H 8.386 8.386 8.442 -0.056 RESID 162 (F): N 127.462 127.462 113.567 13.895 RESID 162 (F): HA 4.360 4.360 4.603 -0.243 RESID 162 (F): C 172.700 172.700 174.163 -1.463 RESID 162 (F): CA 57.939 57.939 59.220 -1.281 RESID 162 (F): CB 40.230 40.230 38.801 1.429 RESID 162 (F): H 7.581 7.581 7.904 -0.323 RESID 163 (P): HA 4.335 4.335 4.608 -0.273 RESID 163 (P): C 173.089 173.089 174.998 -1.909 RESID 163 (P): CA 63.211 63.211 63.464 -0.253 RESID 163 (P): CB 31.047 31.047 30.112 0.935 RESID 164 (V): N 124.556 124.556 111.415 13.141 RESID 164 (V): HA 4.954 4.954 4.495 0.459 RESID 164 (V): C 173.228 173.228 174.185 -0.957 RESID 164 (V): CA 58.672 58.672 58.900 -0.228 RESID 164 (V): CB 35.060 35.060 35.721 -0.661 RESID 164 (V): H 8.047 8.047 7.472 0.575 RESID 165 (V): N 132.621 132.621 118.448 14.173 RESID 165 (V): HA 4.383 4.383 4.447 -0.064 RESID 165 (V): C 171.674 171.674 173.848 -2.174 RESID 165 (V): CA 59.631 59.631 59.706 -0.075 RESID 165 (V): CB 32.569 32.569 31.403 1.166 RESID 165 (V): H 8.854 8.854 8.381 0.473 RESID 166 (P): HA 4.116 4.116 4.236 -0.120 RESID 166 (P): C 174.005 174.005 177.103 -3.098 RESID 166 (P): CA 62.670 62.670 63.662 -0.992 RESID 166 (P): CB 32.127 32.127 32.113 0.014 RESID 167 (G): N 106.326 106.326 109.096 -2.770 RESID 167 (G): C 170.058 170.058 172.909 -2.851 RESID 167 (G): CA 44.270 44.270 44.840 -0.570 RESID 167 (G): H 7.099 7.099 8.065 -0.966 RESID 168 (E): N 119.375 119.375 120.927 -1.552 RESID 168 (E): HA 4.939 4.939 4.712 0.227 RESID 168 (E): C 176.492 176.492 176.240 0.252 RESID 168 (E): CA 54.669 54.669 56.220 -1.551 RESID 168 (E): CB 32.544 32.544 30.697 1.847 RESID 168 (E): H 8.534 8.534 8.365 0.169 RESID 169 (T): N 113.112 113.112 116.013 -2.901 RESID 169 (T): HA 4.436 4.436 4.564 -0.128 RESID 169 (T): C 173.498 173.498 174.953 -1.455 RESID 169 (T): CA 61.481 61.481 60.944 0.537 RESID 169 (T): CB 70.152 70.152 69.866 0.286 RESID 169 (T): H 8.724 8.724 8.391 0.333 RESID 170 (G): N 108.019 108.019 112.015 -3.996 RESID 170 (G): C 173.724 173.724 174.285 -0.561 RESID 170 (G): CA 46.089 46.089 46.154 -0.065 RESID 170 (G): H 8.407 8.407 8.826 -0.419 RESID 171 (G): N 108.426 108.426 107.853 0.573 RESID 171 (G): C 173.321 173.321 172.760 0.561 RESID 171 (G): CA 45.900 45.900 44.627 1.273 RESID 171 (G): H 7.918 7.918 8.212 -0.294 RESID 172 (R): N 121.603 121.603 120.084 1.519 RESID 172 (R): HA 4.282 4.282 4.007 0.275 RESID 172 (R): C 175.010 175.010 176.178 -1.168 RESID 172 (R): CA 56.194 56.194 55.906 0.288 RESID 172 (R): CB 30.604 30.604 30.806 -0.202 RESID 172 (R): H 8.005 8.005 8.145 -0.140 RESID 173 (L): N 123.359 123.359 125.827 -2.468 RESID 173 (L): HA 4.197 4.197 3.994 0.203 RESID 173 (L): C 175.601 175.601 177.341 -1.740 RESID 173 (L): CA 56.128 56.128 56.337 -0.209 RESID 173 (L): CB 42.844 42.844 41.962 0.882 RESID 173 (L): H 8.458 8.458 8.358 0.100 RESID 174 (N): N 118.703 118.703 117.224 1.479 RESID 174 (N): HA 5.082 5.082 4.431 0.651 RESID 174 (N): C 170.928 170.928 173.430 -2.502 RESID 174 (N): CA 51.065 51.065 52.334 -1.270 RESID 174 (N): CB 39.723 39.723 37.992 1.731 RESID 174 (N): H 7.920 7.920 8.343 -0.423 RESID 175 (P): HA 5.107 5.107 4.481 0.626 RESID 175 (P): C 174.798 174.798 176.193 -1.395 RESID 175 (P): CA 62.540 62.540 62.580 -0.039 RESID 175 (P): CB 32.325 32.325 32.316 0.009 RESID 176 (S): N 119.226 119.226 116.827 2.399 RESID 176 (S): HA 4.107 4.107 4.549 -0.442 RESID 176 (S): C 173.269 173.269 174.051 -0.782 RESID 176 (S): CA 59.755 59.755 58.230 1.525 RESID 176 (S): CB 64.075 64.075 63.800 0.274 RESID 176 (S): H 8.429 8.429 8.296 0.133 RESID 177 (E): N 127.233 127.233 124.626 2.607 RESID 177 (E): HA 4.527 4.527 4.619 -0.092 RESID 177 (E): C 172.752 172.752 174.656 -1.904 RESID 177 (E): CA 56.133 56.133 54.925 1.208 RESID 177 (E): CB 31.251 31.251 33.225 -1.974 RESID 177 (E): H 8.075 8.075 8.555 -0.480 RESID 178 (I): N 124.536 124.536 118.273 6.263 RESID 178 (I): HA 4.773 4.773 4.978 -0.205 RESID 178 (I): C 174.097 174.097 175.703 -1.606 RESID 178 (I): CA 60.257 60.257 59.405 0.852 RESID 178 (I): CB 39.202 39.202 39.684 -0.482 RESID 178 (I): H 8.388 8.388 8.464 -0.076 RESID 179 (R): N 127.001 127.001 125.457 1.544 RESID 179 (R): HA 4.888 4.888 4.801 0.087 RESID 179 (R): C 173.066 173.066 174.844 -1.778 RESID 179 (R): CA 53.857 53.857 53.093 0.764 RESID 179 (R): CB 35.040 35.040 34.803 0.237 RESID 179 (R): H 8.859 8.859 8.563 0.296 RESID 180 (D): N 123.986 123.986 122.355 1.631 RESID 180 (D): HA 4.450 4.450 4.643 -0.193 RESID 180 (D): C 176.171 176.171 176.339 -0.168 RESID 180 (D): CA 54.502 54.502 54.735 -0.233 RESID 180 (D): CB 43.459 43.459 40.463 2.996 RESID 180 (D): H 8.727 8.727 8.916 -0.189 RESID 181 (A): N 130.994 130.994 127.513 3.481 RESID 181 (A): HA 3.517 3.517 4.115 -0.598 RESID 181 (A): C 175.373 175.373 177.936 -2.563 RESID 181 (A): CA 55.196 55.196 53.925 1.271 RESID 181 (A): CB 18.266 18.266 18.043 0.223 RESID 181 (A): H 8.741 8.741 8.171 0.570 RESID 182 (L): N 114.377 114.377 117.063 -2.686 RESID 182 (L): HA 4.019 4.019 4.135 -0.116 RESID 182 (L): C 178.118 178.118 178.240 -0.122 RESID 182 (L): CA 56.586 56.586 57.032 -0.446 RESID 182 (L): CB 41.092 41.092 41.376 -0.284 RESID 182 (L): H 8.324 8.324 8.081 0.243 RESID 183 (T): N 107.179 107.179 110.514 -3.335 RESID 183 (T): HA 4.397 4.397 4.402 -0.005 RESID 183 (T): C 175.103 175.103 175.305 -0.202 RESID 183 (T): CA 61.290 61.290 62.312 -1.022 RESID 183 (T): CB 71.039 71.039 71.170 -0.131 RESID 183 (T): H 7.582 7.582 7.546 0.036 RESID 184 (G): N 112.846 112.846 112.696 0.150 RESID 184 (G): C 172.192 172.192 173.740 -1.548 RESID 184 (G): CA 45.794 45.794 44.879 0.915 RESID 184 (G): H 8.382 8.382 8.080 0.302 RESID 185 (E): N 122.081 122.081 119.852 2.229 RESID 185 (E): HA 4.180 4.180 4.653 -0.473 RESID 185 (E): C 174.503 174.503 176.208 -1.705 RESID 185 (E): CA 55.488 55.488 55.594 -0.106 RESID 185 (E): CB 31.102 31.102 30.919 0.182 RESID 185 (E): H 7.937 7.937 8.200 -0.263 RESID 186 (L): N 122.997 122.997 119.612 3.385 RESID 186 (L): HA 4.271 4.271 4.498 -0.227 RESID 186 (L): C 175.746 175.746 176.543 -0.797 RESID 186 (L): CA 56.077 56.077 55.436 0.641 RESID 186 (L): CB 41.827 41.827 42.584 -0.757 RESID 186 (L): H 8.615 8.615 8.203 0.412 RESID 187 (F): N 127.401 127.401 117.208 10.193 RESID 187 (F): HA 4.390 4.390 4.608 -0.218 RESID 187 (F): C 173.366 173.366 175.203 -1.837 RESID 187 (F): CA 57.746 57.746 58.413 -0.667 RESID 187 (F): CB 40.835 40.835 39.339 1.496 RESID 187 (F): H 8.798 8.798 8.254 0.544 RESID 188 (R): N 127.470 127.470 121.987 5.483 RESID 188 (R): HA 4.174 4.174 4.460 -0.286 RESID 188 (R): C 173.290 173.290 175.711 -2.421 RESID 188 (R): CA 55.338 55.338 56.682 -1.345 RESID 188 (R): CB 31.080 31.080 30.862 0.218 RESID 188 (R): H 8.019 8.019 7.835 0.184 RESID 189 (Q): N 124.578 124.578 122.150 2.428 RESID 189 (Q): HA 4.071 4.071 4.406 -0.335 RESID 189 (Q): C 173.819 173.819 175.519 -1.700 RESID 189 (Q): CA 55.784 55.784 55.277 0.507 RESID 189 (Q): CB 29.808 29.808 29.518 0.290 RESID 189 (Q): H 8.174 8.174 8.452 -0.278 N HA C CA CB H RESID 4 (N): 1.367 0.081 -3.195 -1.567 0.314 -0.143 RESID 5 (L): 4.003 0.173 -1.284 -1.886 0.223 -0.044 RESID 6 (Q): 3.864 0.152 -2.518 -1.234 0.453 -0.073 RESID 7 (R): 2.408 0.038 -1.297 -0.868 -0.304 0.115 RESID 8 (D): 2.849 -0.118 -1.539 -0.944 -0.348 0.101 RESID 9 (A): 3.779 0.098 -0.506 -0.397 0.158 0.391 RESID 10 (I): 2.483 -0.098 -2.378 -0.472 -0.454 0.111 RESID 11 (A): 1.681 0.021 -0.479 0.020 -0.109 -0.561 RESID 12 (A): 0.446 0.020 -0.485 -0.281 -0.626 -0.194 RESID 13 (A): 1.039 -0.420 -1.956 -0.534 -0.172 -0.029 RESID 14 (I): 5.917 -0.558 -1.434 0.787 0.246 0.047 RESID 15 (D): 0.267 0.061 -0.823 -0.041 -1.268 -0.830 RESID 16 (V): 2.413 -0.287 -0.307 -0.222 -0.339 -0.761 RESID 17 (L): 0.986 0.416 3.074 -0.616 -0.997 0.356 RESID 18 (N): 4.812 0.174 -2.591 -0.763 -1.183 0.500 RESID 19 (E): 3.572 0.197 -2.248 -1.770 -0.842 -0.808 RESID 20 (E): -4.189 -0.132 -1.020 0.473 -1.587 -0.538 RESID 21 (R): -1.458 0.126 -0.206 -0.927 1.831 -0.895 RESID 22 (V): 0.375 -0.456 -1.748 0.595 -0.870 -0.840 RESID 23 (I): -5.358 0.050 -1.837 -0.024 1.115 -0.887 RESID 24 (A): 0.164 1.380 -1.033 -2.410 3.319 -0.128 RESID 25 (Y): -8.472 0.151 -4.489 -0.055 -5.736 -0.144 RESID 26 (P): ----- -0.814 -2.594 0.308 -2.333 ----- RESID 27 (T): -9.816 -0.477 -2.584 -0.754 -1.949 -1.623 RESID 28 (E): -4.288 ----- -0.769 5.893 0.844 1.259 RESID 29 (A): 1.590 0.093 -0.013 0.057 1.804 1.393 RESID 30 (V): -9.735 0.498 0.873 -2.466 2.067 -0.471 RESID 31 (F): -0.811 -0.068 -3.173 -0.524 -0.266 0.635 RESID 32 (G): 3.610 ----- -0.736 -2.255 ----- 1.136 RESID 33 (V): -2.124 -0.032 -0.083 0.411 -0.752 -0.224 RESID 34 (G): 0.139 ----- -2.593 1.510 ----- -0.264 RESID 35 (C): -5.735 -0.111 -2.957 -1.366 0.794 -1.642 RESID 36 (D): 0.871 ----- -0.725 0.662 1.239 0.089 RESID 37 (P): ----- 0.219 -0.841 0.544 0.561 ----- RESID 38 (D): -2.068 0.610 -0.189 -0.940 1.948 -0.592 RESID 39 (S): 1.535 0.028 -2.865 -2.139 -3.888 -0.479 RESID 40 (E): 9.456 ----- -1.700 0.159 -0.892 -0.347 RESID 41 (T): 0.505 -0.520 -1.104 0.528 0.367 -0.189 RESID 42 (A): 3.517 -0.274 -2.228 0.534 1.127 0.497 RESID 43 (V): 0.753 0.260 -0.518 0.858 -0.998 0.690 RESID 44 (M): 1.004 0.307 0.859 -1.964 -2.821 0.584 RESID 45 (R): 3.060 0.034 -0.550 0.552 -0.633 -0.443 RESID 46 (L): 6.337 -0.201 -2.447 1.712 -0.597 0.468 RESID 47 (L): 2.716 -0.078 0.201 0.822 -1.777 0.727 RESID 48 (E): 1.780 -0.054 0.294 0.453 -0.467 0.267 RESID 49 (L): 5.904 -0.232 -1.268 0.957 0.338 0.140 RESID 50 (K): -2.605 -0.127 -2.949 -0.964 -1.266 -0.392 RESID 51 (Q): 3.867 0.588 -2.312 -0.333 -0.934 0.109 RESID 52 (R): 4.424 0.544 -2.425 -4.618 4.671 -0.185 RESID 53 (P): ----- -0.542 -0.382 -2.272 1.087 ----- RESID 54 (V): 5.719 1.092 -2.050 -2.652 0.340 1.092 RESID 55 (D): 1.381 -0.340 -2.052 -0.859 0.253 -0.021 RESID 56 (K): 0.530 0.143 -0.932 2.225 -0.335 -0.954 RESID 57 (G): -0.787 ----- -3.681 -0.853 ----- -1.080 RESID 58 (L): 0.849 0.173 -2.537 -2.161 5.274 0.511 RESID 59 (I): 4.653 0.150 -0.276 -0.194 -6.119 -0.042 RESID 60 (L): -1.315 0.448 -1.794 -0.555 -0.913 0.047 RESID 61 (I): 1.752 0.121 -2.526 0.152 1.306 0.887 RESID 62 (A): -5.365 0.236 -1.433 0.473 2.409 -0.511 RESID 63 (A): -5.269 -0.507 -0.552 0.603 1.563 -0.621 RESID 64 (N): -4.884 -0.354 -2.813 0.112 -0.466 -0.787 RESID 65 (Y): 0.510 -0.537 -1.371 -0.467 0.647 0.298 RESID 66 (E): 2.244 -0.591 0.181 0.849 -0.624 -0.066 RESID 67 (Q): 2.183 -0.461 -1.194 1.589 0.530 -0.061 RESID 68 (L): -4.029 -0.437 -2.364 -0.430 1.423 -0.877 RESID 69 (K): 0.112 ----- -3.217 1.634 -1.819 -0.882 RESID 70 (P): ----- -0.449 -0.591 1.766 -1.150 ----- RESID 71 (Y): -6.626 -0.522 -0.226 -0.255 0.626 0.324 RESID 72 (I): -3.990 0.724 -3.845 0.007 1.070 -0.047 RESID 73 (D): -0.083 0.549 -3.155 -3.644 0.271 -0.515 RESID 74 (D): 8.537 0.551 2.643 -2.838 1.540 -0.170 RESID 75 (T): 2.038 -0.352 -1.031 1.620 1.041 0.755 RESID 76 (M): 1.737 0.171 -1.520 -0.424 -2.839 1.068 RESID 77 (L): 1.405 0.333 0.962 -0.827 0.051 -0.480 RESID 78 (T): -1.261 -0.044 -0.172 -0.035 0.241 1.268 RESID 79 (D): -0.113 -0.235 -0.670 0.674 -1.182 0.118 RESID 80 (V): 0.595 0.044 0.235 0.182 -0.006 0.550 RESID 81 (Q): 3.609 -0.206 0.318 -0.632 1.021 -0.281 RESID 82 (R): 1.905 -0.564 -3.186 1.770 1.052 0.878 RESID 83 (E): -0.304 0.033 -0.938 -0.230 -0.414 -0.075 RESID 84 (T): 0.797 -0.311 -2.366 -0.799 -0.414 -0.781 RESID 85 (I): 2.718 -1.134 -0.670 -0.661 -0.198 -1.527 RESID 86 (F): -2.838 -0.278 0.461 -0.738 -3.233 -0.066 RESID 87 (S): 1.506 0.006 -0.516 1.213 -0.710 -0.610 RESID 88 (R): 0.512 0.160 -1.639 0.149 0.001 0.054 RESID 89 (W): -1.632 1.019 -1.118 -5.980 5.388 -0.452 RESID 90 (P): ----- 0.058 -1.050 -2.611 1.449 ----- RESID 91 (G): 8.062 ----- -1.668 1.764 ----- 1.579 RESID 92 (P): ----- 0.341 -2.112 -1.020 -2.922 ----- RESID 93 (V): 10.475 0.130 -2.046 2.001 -0.511 1.538 RESID 94 (T): 6.884 0.590 -1.377 -2.110 0.105 0.655 RESID 95 (F): 1.309 0.731 -0.684 -0.042 2.403 1.570 RESID 96 (V): 0.583 0.129 -0.434 0.852 1.751 0.384 RESID 97 (F): 3.890 -0.007 -2.626 -0.461 1.755 0.832 RESID 98 (P): ----- -0.884 -2.935 1.227 1.034 ----- RESID 99 (A): -2.490 0.830 -2.491 -1.004 1.330 0.664 RESID 100 (P): ----- ----- 0.272 -1.248 0.821 ----- RESID 101 (A): 0.702 -0.377 -1.199 2.272 -1.395 1.018 RESID 102 (T): 23.239 -0.296 0.234 -3.070 -0.536 -1.107 RESID 103 (T): 14.861 -0.150 -2.124 -0.212 0.362 0.113 RESID 104 (P): ----- ----- 0.004 -0.124 -2.156 ----- RESID 105 (R): 8.729 0.383 1.790 -0.686 -0.577 0.515 RESID 106 (W): -3.809 -0.160 -2.200 0.417 -3.300 -1.130 RESID 107 (L): 6.767 0.422 -1.394 -2.276 5.683 -0.134 RESID 108 (T): -3.016 -0.333 3.818 0.721 -2.810 -0.176 RESID 109 (G): 4.109 ----- 0.998 -0.318 ----- -0.112 RESID 110 (R): 6.867 -0.155 -2.060 0.044 -1.719 0.797 RESID 111 (F): 2.190 0.119 -1.204 -1.149 1.338 -0.652 RESID 112 (D): 7.156 0.428 -0.648 -0.383 -0.535 0.247 RESID 113 (S): -1.257 -0.220 -2.381 -0.987 0.441 -0.442 RESID 114 (L): 8.921 -0.139 -3.386 0.135 3.686 0.873 RESID 115 (A): 10.222 0.404 -2.279 -1.327 1.136 -0.143 RESID 116 (V): -7.885 0.875 -0.114 -1.940 0.106 0.845 RESID 117 (R): 0.142 0.123 -1.822 2.292 2.428 0.075 RESID 118 (V): ----- -1.425 -2.747 0.290 -3.443 ----- RESID 119 (T): -1.631 -0.178 -2.970 -0.918 -1.313 -1.144 RESID 120 (D): -5.730 -0.544 1.416 -1.957 0.246 -0.219 RESID 121 (H): 8.227 ----- 0.351 0.315 1.239 0.154 RESID 122 (P): ----- -0.624 -4.320 3.597 -0.724 ----- RESID 123 (L): 3.785 0.028 -1.651 1.014 0.807 0.081 RESID 124 (V): 3.437 -0.515 -0.787 0.540 -0.195 -0.283 RESID 125 (V): 2.234 -0.518 -1.535 0.944 1.463 1.188 RESID 126 (A): -0.182 0.048 -0.328 0.278 -0.056 -0.795 RESID 127 (L): 4.488 -0.253 -2.012 0.755 0.478 0.880 RESID 128 (C): 0.230 -0.212 0.516 2.808 0.078 0.132 RESID 129 (Q): 1.807 -0.191 -1.469 0.703 0.695 -0.094 RESID 130 (A): 0.240 -0.022 -1.694 0.003 0.689 0.057 RESID 131 (Y): 2.172 0.262 -1.223 -2.333 0.477 0.981 RESID 132 (G): -0.130 ----- -2.479 -0.525 ----- -0.184 RESID 133 (K): 1.937 -0.186 -4.670 1.448 -1.611 -0.078 RESID 134 (P): ----- 0.446 -4.075 -1.311 1.568 ----- RESID 135 (L): -6.690 -0.249 1.868 -0.776 -0.609 -0.320 RESID 136 (V): -2.220 0.334 0.146 0.795 -0.086 -0.946 RESID 137 (S): 0.504 -0.207 -1.586 2.450 1.719 0.422 RESID 138 (T): 1.782 0.093 -2.189 -1.123 -2.086 -0.626 RESID 139 (S): ----- -0.274 -1.227 1.757 -0.764 ----- RESID 140 (A): -1.359 0.087 -6.254 -2.473 -2.055 0.036 RESID 141 (N): 4.725 0.467 -1.594 0.591 1.968 -0.277 RESID 142 (L): 2.144 -0.338 -1.388 0.011 -3.696 0.482 RESID 143 (S): 3.007 -0.345 -0.298 -0.582 -0.686 0.531 RESID 144 (G): 8.694 ----- -1.018 0.382 ----- 0.726 RESID 145 (L): 0.647 0.016 -2.119 0.000 -2.253 0.232 RESID 147 (P): ----- ----- -0.622 0.486 -0.192 ----- RESID 148 (C): 4.303 -0.161 -1.173 4.426 3.369 0.023 RESID 149 (R): -1.476 0.473 -1.346 -0.515 2.191 1.655 RESID 150 (T): 0.842 1.340 -1.603 -0.157 1.399 0.164 RESID 151 (V): 4.997 ----- -1.501 1.431 0.278 0.025 RESID 152 (D): 0.768 -0.159 -0.618 0.226 0.322 -0.321 RESID 153 (E): 1.516 -0.067 -1.248 0.384 -0.091 -0.525 RESID 154 (V): 1.811 -0.193 -1.516 0.687 -0.477 -0.109 RESID 155 (R): 0.209 -0.638 -0.942 0.349 -0.387 0.375 RESID 156 (A): 0.643 -0.086 -1.563 0.196 -0.289 -0.496 RESID 157 (Q): 0.254 -0.298 -1.515 1.301 0.883 -0.831 RESID 158 (F): -3.882 -0.746 -0.768 0.177 -2.377 0.718 RESID 159 (G): 4.156 ----- -1.114 -0.268 ----- -0.296 RESID 160 (A): 0.693 -0.502 -1.025 0.459 -0.500 0.798 RESID 161 (A): 2.676 0.481 0.041 -1.473 0.833 -0.056 RESID 162 (F): 13.895 -0.243 -1.463 -1.281 1.429 -0.323 RESID 163 (P): ----- -0.273 -1.909 -0.253 0.935 ----- RESID 164 (V): 13.141 0.459 -0.957 -0.228 -0.661 0.575 RESID 165 (V): 14.173 -0.064 -2.174 -0.075 1.166 0.473 RESID 166 (P): ----- -0.120 -3.098 -0.992 0.014 ----- RESID 167 (G): -2.770 ----- -2.851 -0.570 ----- -0.966 RESID 168 (E): -1.552 0.227 0.252 -1.551 1.847 0.169 RESID 169 (T): -2.901 -0.128 -1.455 0.537 0.286 0.333 RESID 170 (G): -3.996 ----- -0.561 -0.065 ----- -0.419 RESID 171 (G): 0.573 ----- 0.561 1.273 ----- -0.294 RESID 172 (R): 1.519 0.275 -1.168 0.288 -0.202 -0.140 RESID 173 (L): -2.468 0.203 -1.740 -0.209 0.882 0.100 RESID 174 (N): 1.479 0.651 -2.502 -1.270 1.731 -0.423 RESID 175 (P): ----- 0.626 -1.395 -0.039 0.009 ----- RESID 176 (S): 2.399 -0.442 -0.782 1.525 0.274 0.133 RESID 177 (E): 2.607 -0.092 -1.904 1.208 -1.974 -0.480 RESID 178 (I): 6.263 -0.205 -1.606 0.852 -0.482 -0.076 RESID 179 (R): 1.544 0.087 -1.778 0.764 0.237 0.296 RESID 180 (D): 1.631 -0.193 -0.168 -0.233 2.996 -0.189 RESID 181 (A): 3.481 -0.598 -2.563 1.271 0.223 0.570 RESID 182 (L): -2.686 -0.116 -0.122 -0.446 -0.284 0.243 RESID 183 (T): -3.335 -0.005 -0.202 -1.022 -0.131 0.036 RESID 184 (G): 0.150 ----- -1.548 0.915 ----- 0.302 RESID 185 (E): 2.229 -0.473 -1.705 -0.106 0.182 -0.263 RESID 186 (L): 3.385 -0.227 -0.797 0.641 -0.757 0.412 RESID 187 (F): 10.193 -0.218 -1.837 -0.667 1.496 0.544 RESID 188 (R): 5.483 -0.286 -2.421 -1.345 0.218 0.184 RESID 189 (Q): 2.428 -0.335 -1.700 0.507 0.290 -0.278 DATA CS_STAT_INFO N RMS: 4.839 ppm Count: 168 Average Difference: -1.588 +/- 4.584 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 186 Average Difference: 0.012 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.888 ppm Count: 186 Average Difference: 1.320 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 186 Average Difference: 0.124 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.705 ppm Count: 174 Average Difference: -0.068 +/- 1.708 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 168 Average Difference: -0.019 +/- 0.639 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.707 -0.084 RESID 3 (N): C 174.127 174.127 175.919 -1.792 RESID 3 (N): CA 53.199 53.199 54.002 -0.803 RESID 3 (N): CB 38.892 38.892 38.006 0.886 RESID 4 (N): N 121.054 121.054 118.423 2.631 RESID 4 (N): HA 4.636 4.636 4.551 0.085 RESID 4 (N): C 173.961 173.961 176.912 -2.951 RESID 4 (N): CA 54.075 54.075 55.646 -1.571 RESID 4 (N): CB 38.287 38.287 37.912 0.375 RESID 4 (N): H 8.567 8.567 8.515 0.052 RESID 5 (L): N 123.529 123.529 120.060 3.469 RESID 5 (L): HA 4.151 4.151 4.118 0.033 RESID 5 (L): C 177.157 177.157 178.838 -1.681 RESID 5 (L): CA 56.708 56.708 58.117 -1.409 RESID 5 (L): CB 41.788 41.788 41.691 0.096 RESID 5 (L): H 8.084 8.084 7.624 0.460 RESID 6 (Q): N 122.323 122.323 118.691 3.632 RESID 6 (Q): HA 4.062 4.062 3.961 0.102 RESID 6 (Q): C 175.439 175.439 178.404 -2.965 RESID 6 (Q): CA 57.994 57.994 59.250 -1.256 RESID 6 (Q): CB 28.954 28.954 28.515 0.439 RESID 6 (Q): H 8.310 8.310 8.128 0.182 RESID 7 (R): N 122.314 122.314 119.499 2.815 RESID 7 (R): HA 4.023 4.023 4.019 0.004 RESID 7 (R): C 177.094 177.094 178.893 -1.799 RESID 7 (R): CA 58.748 58.748 59.792 -1.044 RESID 7 (R): CB 29.783 29.783 30.146 -0.363 RESID 7 (R): H 8.164 8.164 8.124 0.040 RESID 8 (D): N 122.398 122.398 120.356 2.042 RESID 8 (D): HA 4.420 4.420 4.653 -0.233 RESID 8 (D): C 176.645 176.645 178.440 -1.795 RESID 8 (D): CA 56.286 56.286 57.395 -1.109 RESID 8 (D): CB 40.228 40.228 40.201 0.027 RESID 8 (D): H 8.330 8.330 8.184 0.146 RESID 9 (A): N 126.091 126.091 122.816 3.275 RESID 9 (A): HA 4.161 4.161 4.055 0.106 RESID 9 (A): C 179.393 179.393 179.516 -0.123 RESID 9 (A): CA 54.876 54.876 55.410 -0.534 RESID 9 (A): CB 18.839 18.839 18.670 0.169 RESID 9 (A): H 8.191 8.191 7.925 0.266 RESID 10 (I): N 121.817 121.817 119.168 2.649 RESID 10 (I): HA 3.525 3.525 3.743 -0.218 RESID 10 (I): C 175.414 175.414 177.973 -2.559 RESID 10 (I): CA 64.916 64.916 62.897 2.019 RESID 10 (I): CB 37.411 37.411 36.550 0.861 RESID 10 (I): H 8.177 8.177 8.058 0.119 RESID 11 (A): N 123.770 123.770 122.471 1.299 RESID 11 (A): HA 3.946 3.946 3.935 0.011 RESID 11 (A): C 178.972 178.972 179.555 -0.583 RESID 11 (A): CA 55.432 55.432 55.520 -0.088 RESID 11 (A): CB 17.861 17.861 18.041 -0.180 RESID 11 (A): H 7.906 7.906 8.655 -0.749 RESID 12 (A): N 120.766 120.766 120.527 0.239 RESID 12 (A): HA 4.081 4.081 4.046 0.035 RESID 12 (A): C 178.989 178.989 179.527 -0.538 RESID 12 (A): CA 54.654 54.654 54.986 -0.332 RESID 12 (A): CB 17.682 17.682 18.292 -0.610 RESID 12 (A): H 7.922 7.922 8.132 -0.210 RESID 13 (A): N 123.093 123.093 122.021 1.072 RESID 13 (A): HA 3.783 3.783 4.192 -0.409 RESID 13 (A): C 177.735 177.735 179.720 -1.985 RESID 13 (A): CA 54.752 54.752 55.287 -0.535 RESID 13 (A): CB 18.359 18.359 18.547 -0.188 RESID 13 (A): H 7.793 7.793 7.851 -0.058 RESID 14 (I): N 120.835 120.835 115.283 5.552 RESID 14 (I): HA 3.094 3.094 3.678 -0.584 RESID 14 (I): C 176.036 176.036 177.466 -1.430 RESID 14 (I): CA 65.331 65.331 64.584 0.747 RESID 14 (I): CB 37.710 37.710 37.517 0.193 RESID 14 (I): H 8.101 8.101 8.091 0.010 RESID 15 (D): N 121.557 121.557 121.292 0.265 RESID 15 (D): HA 4.379 4.379 4.292 0.087 RESID 15 (D): C 177.414 177.414 178.194 -0.780 RESID 15 (D): CA 57.885 57.885 58.102 -0.217 RESID 15 (D): CB 39.705 39.705 41.050 -1.345 RESID 15 (D): H 7.456 7.456 8.457 -1.001 RESID 16 (V): N 121.544 121.544 119.491 2.053 RESID 16 (V): HA 3.454 3.454 3.746 -0.292 RESID 16 (V): C 178.087 178.087 178.479 -0.392 RESID 16 (V): CA 66.500 66.500 66.444 0.056 RESID 16 (V): CB 31.134 31.134 31.421 -0.287 RESID 16 (V): H 7.146 7.146 8.012 -0.866 RESID 17 (L): N 123.377 123.377 122.318 1.059 RESID 17 (L): HA 4.511 4.511 4.044 0.467 RESID 17 (L): C 181.580 181.580 178.641 2.939 RESID 17 (L): CA 57.454 57.454 58.077 -0.623 RESID 17 (L): CB 40.991 40.991 42.062 -1.071 RESID 17 (L): H 8.503 8.503 8.107 0.396 RESID 18 (N): N 121.118 121.118 115.299 5.819 RESID 18 (N): HA 4.723 4.723 4.640 0.083 RESID 18 (N): C 174.689 174.689 177.288 -2.599 RESID 18 (N): CA 54.922 54.922 54.931 -0.009 RESID 18 (N): CB 38.039 38.039 38.848 -0.809 RESID 18 (N): H 8.773 8.773 8.267 0.506 RESID 19 (E): N 122.095 122.095 118.395 3.700 RESID 19 (E): HA 4.414 4.414 4.287 0.127 RESID 19 (E): C 173.511 173.511 176.646 -3.135 RESID 19 (E): CA 56.045 56.045 57.168 -1.123 RESID 19 (E): CB 29.558 29.558 30.697 -1.139 RESID 19 (E): H 7.585 7.585 8.505 -0.920 RESID 20 (E): N 112.784 112.784 117.360 -4.576 RESID 20 (E): HA 3.921 3.921 4.043 -0.122 RESID 20 (E): C 173.674 173.674 174.764 -1.090 RESID 20 (E): CA 57.588 57.588 57.314 0.274 RESID 20 (E): CB 26.401 26.401 28.051 -1.650 RESID 20 (E): H 7.981 7.981 8.608 -0.627 RESID 21 (R): N 117.844 117.844 118.729 -0.885 RESID 21 (R): HA 4.602 4.602 4.489 0.113 RESID 21 (R): C 172.958 172.958 173.290 -0.332 RESID 21 (R): CA 54.453 54.453 55.452 -0.999 RESID 21 (R): CB 33.313 33.313 31.626 1.687 RESID 21 (R): H 6.939 6.939 7.907 -0.968 RESID 22 (V): N 119.997 119.997 120.109 -0.112 RESID 22 (V): HA 4.358 4.358 4.541 -0.183 RESID 22 (V): C 173.302 173.302 174.511 -1.209 RESID 22 (V): CA 61.144 61.144 60.281 0.863 RESID 22 (V): CB 33.697 33.697 34.855 -1.158 RESID 22 (V): H 7.306 7.306 8.011 -0.705 RESID 23 (I): N 116.971 116.971 122.961 -5.990 RESID 23 (I): HA 4.782 4.782 4.847 -0.065 RESID 23 (I): C 172.762 172.762 174.178 -1.416 RESID 23 (I): CA 58.765 58.765 58.434 0.331 RESID 23 (I): CB 42.618 42.618 42.113 0.505 RESID 23 (I): H 8.115 8.115 9.174 -1.059 RESID 24 (A): N 123.094 123.094 122.738 0.356 RESID 24 (A): HA 5.851 5.851 4.486 1.365 RESID 24 (A): C 175.197 175.197 176.219 -1.022 RESID 24 (A): CA 49.902 49.902 52.282 -2.380 RESID 24 (A): CB 22.442 22.442 19.131 3.311 RESID 24 (A): H 8.439 8.439 8.637 -0.198 RESID 25 (Y): N 117.844 117.844 126.310 -8.466 RESID 25 (Y): HA 5.044 5.044 4.894 0.150 RESID 25 (Y): C 168.534 168.534 173.021 -4.487 RESID 25 (Y): CA 54.646 54.646 54.770 -0.124 RESID 25 (Y): CB 36.141 36.141 42.024 -5.883 RESID 25 (Y): H 8.491 8.491 9.006 -0.515 RESID 26 (P): HA 3.588 3.588 4.395 -0.807 RESID 26 (P): C 172.404 172.404 174.979 -2.575 RESID 26 (P): CA 62.435 62.435 62.280 0.155 RESID 26 (P): CB 30.815 30.815 32.999 -2.184 RESID 27 (T): N 106.959 106.959 116.209 -9.250 RESID 27 (T): HA 3.892 3.892 4.451 -0.559 RESID 27 (T): C 172.016 172.016 173.937 -1.921 RESID 27 (T): CA 60.004 60.004 60.578 -0.574 RESID 27 (T): CB 69.546 69.546 71.641 -2.095 RESID 27 (T): H 6.124 6.124 7.734 -1.610 RESID 28 (E): N 122.315 122.315 122.412 -0.097 RESID 28 (E): C 174.617 174.617 175.873 -1.256 RESID 28 (E): CA 62.740 62.740 57.269 5.471 RESID 28 (E): CB 28.441 28.441 29.187 -0.746 RESID 28 (E): H 10.237 10.237 8.711 1.526 RESID 29 (A): N 119.826 119.826 119.553 0.273 RESID 29 (A): HA 4.820 4.820 4.341 0.479 RESID 29 (A): C 175.465 175.465 175.834 -0.369 RESID 29 (A): CA 52.585 52.585 52.191 0.394 RESID 29 (A): CB 22.223 22.223 20.174 2.049 RESID 29 (A): H 8.934 8.934 7.255 1.679 RESID 30 (V): N 109.492 109.492 120.252 -10.760 RESID 30 (V): HA 4.793 4.793 4.258 0.535 RESID 30 (V): C 175.765 175.765 174.506 1.259 RESID 30 (V): CA 58.590 58.590 61.081 -2.491 RESID 30 (V): CB 35.927 35.927 33.709 2.218 RESID 30 (V): H 7.409 7.409 7.658 -0.249 RESID 31 (F): N 124.493 124.493 125.700 -1.207 RESID 31 (F): HA 4.250 4.250 4.313 -0.063 RESID 31 (F): C 173.267 173.267 176.176 -2.909 RESID 31 (F): CA 59.713 59.713 60.390 -0.677 RESID 31 (F): CB 39.198 39.198 39.353 -0.155 RESID 31 (F): H 9.269 9.269 8.507 0.762 RESID 32 (G): N 111.549 111.549 106.914 4.635 RESID 32 (G): C 171.892 171.892 172.396 -0.504 RESID 32 (G): CA 42.889 42.889 45.140 -2.251 RESID 32 (G): H 9.239 9.239 8.103 1.136 RESID 33 (V): N 112.436 112.436 114.022 -1.586 RESID 33 (V): HA 5.368 5.368 5.473 -0.105 RESID 33 (V): C 173.984 173.984 174.143 -0.159 RESID 33 (V): CA 58.888 58.888 58.502 0.386 RESID 33 (V): CB 34.559 34.559 35.483 -0.924 RESID 33 (V): H 8.642 8.642 8.957 -0.315 RESID 34 (G): N 106.139 106.139 106.112 0.027 RESID 34 (G): C 169.405 169.405 171.814 -2.409 RESID 34 (G): CA 46.446 46.446 44.663 1.782 RESID 34 (G): H 8.770 8.770 8.986 -0.216 RESID 35 (C): N 111.171 111.171 116.561 -5.390 RESID 35 (C): HA 4.732 4.732 4.822 -0.090 RESID 35 (C): C 169.522 169.522 172.477 -2.955 RESID 35 (C): CA 55.449 55.449 56.562 -1.113 RESID 35 (C): CB 31.276 31.276 30.417 0.859 RESID 35 (C): H 6.970 6.970 8.570 -1.600 RESID 36 (D): N 122.294 122.294 120.994 1.300 RESID 36 (D): C 173.912 173.912 174.267 -0.355 RESID 36 (D): CA 51.711 51.711 51.232 0.479 RESID 36 (D): CB 42.608 42.608 41.575 1.033 RESID 36 (D): H 8.649 8.649 8.552 0.097 RESID 37 (P): HA 4.448 4.448 4.130 0.318 RESID 37 (P): C 175.124 175.124 175.785 -0.661 RESID 37 (P): CA 64.167 64.167 63.749 0.418 RESID 37 (P): CB 32.747 32.747 32.299 0.448 RESID 38 (D): N 115.438 115.438 119.269 -3.831 RESID 38 (D): HA 4.875 4.875 4.459 0.416 RESID 38 (D): C 174.513 174.513 174.990 -0.477 RESID 38 (D): CA 54.803 54.803 55.428 -0.625 RESID 38 (D): CB 41.797 41.797 40.065 1.732 RESID 38 (D): H 8.264 8.264 8.325 -0.061 RESID 39 (S): N 116.126 116.126 114.863 1.263 RESID 39 (S): HA 4.644 4.644 4.614 0.030 RESID 39 (S): C 171.643 171.643 174.416 -2.773 RESID 39 (S): CA 55.128 55.128 57.335 -2.207 RESID 39 (S): CB 62.124 62.124 65.837 -3.713 RESID 39 (S): H 7.183 7.183 7.623 -0.440 RESID 40 (E): N 133.762 133.762 122.993 10.769 RESID 40 (E): C 176.461 176.461 178.092 -1.631 RESID 40 (E): CA 59.315 59.315 59.105 0.210 RESID 40 (E): CB 28.593 28.593 29.503 -0.910 RESID 40 (E): H 8.418 8.418 8.883 -0.465 RESID 41 (T): N 115.160 115.160 113.887 1.273 RESID 41 (T): HA 3.485 3.485 4.013 -0.528 RESID 41 (T): C 174.834 174.834 175.882 -1.048 RESID 41 (T): CA 66.112 66.112 65.461 0.651 RESID 41 (T): CB 68.691 68.691 68.347 0.344 RESID 41 (T): H 7.809 7.809 7.967 -0.158 RESID 42 (A): N 127.352 127.352 123.717 3.635 RESID 42 (A): HA 3.811 3.811 3.959 -0.148 RESID 42 (A): C 177.238 177.238 179.028 -1.790 RESID 42 (A): CA 55.584 55.584 55.253 0.331 RESID 42 (A): CB 19.041 19.041 18.007 1.034 RESID 42 (A): H 8.513 8.513 8.103 0.410 RESID 43 (V): N 119.488 119.488 119.070 0.418 RESID 43 (V): HA 3.947 3.947 3.670 0.277 RESID 43 (V): C 177.114 177.114 177.480 -0.366 RESID 43 (V): CA 66.748 66.748 65.756 0.992 RESID 43 (V): CB 30.928 30.928 31.421 -0.493 RESID 43 (V): H 8.072 8.072 7.251 0.821 RESID 44 (M): N 119.188 119.188 118.418 0.770 RESID 44 (M): HA 4.343 4.343 4.043 0.300 RESID 44 (M): C 179.321 179.321 178.409 0.912 RESID 44 (M): CA 57.535 57.535 59.501 -1.966 RESID 44 (M): CB 29.601 29.601 32.504 -2.903 RESID 44 (M): H 8.632 8.632 8.160 0.472 RESID 45 (R): N 123.343 123.343 119.843 3.500 RESID 45 (R): HA 4.085 4.085 4.064 0.021 RESID 45 (R): C 178.077 178.077 178.544 -0.467 RESID 45 (R): CA 59.984 59.984 59.146 0.838 RESID 45 (R): CB 29.426 29.426 29.669 -0.243 RESID 45 (R): H 7.895 7.895 8.567 -0.672 RESID 46 (L): N 126.501 126.501 120.870 5.631 RESID 46 (L): HA 3.878 3.878 4.053 -0.175 RESID 46 (L): C 176.844 176.844 179.063 -2.219 RESID 46 (L): CA 59.415 59.415 57.547 1.869 RESID 46 (L): CB 41.523 41.523 42.124 -0.601 RESID 46 (L): H 8.337 8.337 7.748 0.589 RESID 47 (L): N 121.230 121.230 118.342 2.888 RESID 47 (L): HA 3.872 3.872 3.917 -0.045 RESID 47 (L): C 178.703 178.703 178.737 -0.034 RESID 47 (L): CA 58.419 58.419 57.715 0.704 RESID 47 (L): CB 39.694 39.694 41.517 -1.823 RESID 47 (L): H 9.058 9.058 7.998 1.060 RESID 48 (E): N 121.525 121.525 119.865 1.660 RESID 48 (E): HA 4.068 4.068 4.062 0.006 RESID 48 (E): C 178.367 178.367 178.259 0.108 RESID 48 (E): CA 59.087 59.087 58.970 0.117 RESID 48 (E): CB 29.436 29.436 29.939 -0.503 RESID 48 (E): H 8.227 8.227 7.871 0.356 RESID 49 (L): N 123.333 123.333 117.392 5.941 RESID 49 (L): HA 4.116 4.116 4.340 -0.224 RESID 49 (L): C 177.466 177.466 178.799 -1.333 RESID 49 (L): CA 57.929 57.929 56.949 0.980 RESID 49 (L): CB 42.643 42.643 42.285 0.358 RESID 49 (L): H 7.939 7.939 7.795 0.144 RESID 50 (K): N 114.639 114.639 117.246 -2.607 RESID 50 (K): HA 4.051 4.051 4.184 -0.133 RESID 50 (K): C 173.967 173.967 176.984 -3.017 RESID 50 (K): CA 55.960 55.960 56.929 -0.969 RESID 50 (K): CB 31.615 31.615 32.849 -1.234 RESID 50 (K): H 7.746 7.746 8.198 -0.452 RESID 51 (Q): N 120.082 120.082 116.255 3.827 RESID 51 (Q): HA 4.579 4.579 3.995 0.584 RESID 51 (Q): C 173.267 173.267 175.619 -2.352 RESID 51 (Q): CA 56.828 56.828 57.087 -0.259 RESID 51 (Q): CB 26.439 26.439 27.710 -1.271 RESID 51 (Q): H 8.057 8.057 7.811 0.246 RESID 52 (R): N 123.269 123.269 118.911 4.358 RESID 52 (R): HA 4.951 4.951 4.427 0.524 RESID 52 (R): C 172.109 172.109 174.737 -2.628 RESID 52 (R): CA 52.358 52.358 57.087 -4.729 RESID 52 (R): CB 34.449 34.449 29.270 5.179 RESID 52 (R): H 8.146 8.146 8.477 -0.331 RESID 53 (P): HA 3.942 3.942 4.503 -0.561 RESID 53 (P): C 177.456 177.456 177.705 -0.249 RESID 53 (P): CA 62.416 62.416 64.420 -2.004 RESID 53 (P): CB 32.547 32.547 31.320 1.227 RESID 54 (V): N 125.681 125.681 120.403 5.278 RESID 54 (V): HA 4.732 4.732 3.672 1.060 RESID 54 (V): C 174.627 174.627 176.803 -2.176 RESID 54 (V): CA 63.252 63.252 65.763 -2.511 RESID 54 (V): CB 32.246 32.246 31.831 0.415 RESID 54 (V): H 8.871 8.871 7.993 0.878 RESID 55 (D): N 117.827 117.827 117.480 0.347 RESID 55 (D): HA 4.257 4.257 4.600 -0.343 RESID 55 (D): C 176.255 176.255 178.579 -2.324 RESID 55 (D): CA 55.477 55.477 56.477 -1.000 RESID 55 (D): CB 41.176 41.176 40.876 0.300 RESID 55 (D): H 8.063 8.063 7.961 0.102 RESID 56 (K): N 119.330 119.330 118.166 1.164 RESID 56 (K): HA 4.261 4.261 4.078 0.183 RESID 56 (K): C 176.149 176.149 177.360 -1.211 RESID 56 (K): CA 59.494 59.494 57.022 2.472 RESID 56 (K): CB 32.755 32.755 33.032 -0.277 RESID 56 (K): H 7.071 7.071 8.012 -0.941 RESID 57 (G): N 107.729 107.729 108.102 -0.373 RESID 57 (G): C 170.742 170.742 174.010 -3.268 RESID 57 (G): CA 43.946 43.946 44.710 -0.764 RESID 57 (G): H 7.078 7.078 8.111 -1.033 RESID 58 (L): N 121.988 121.988 121.007 0.981 RESID 58 (L): HA 4.798 4.798 4.568 0.230 RESID 58 (L): C 173.446 173.446 176.237 -2.791 RESID 58 (L): CA 53.591 53.591 55.499 -1.908 RESID 58 (L): CB 47.742 47.742 42.466 5.276 RESID 58 (L): H 8.558 8.558 8.034 0.524 RESID 59 (I): N 121.051 121.051 117.820 3.231 RESID 59 (I): HA 4.754 4.754 4.277 0.477 RESID 59 (I): C 175.134 175.134 175.152 -0.018 RESID 59 (I): CA 59.809 59.809 60.318 -0.509 RESID 59 (I): CB 33.350 33.350 39.799 -6.449 RESID 59 (I): H 7.588 7.588 7.760 -0.172 RESID 60 (L): N 123.383 123.383 124.291 -0.908 RESID 60 (L): HA 5.149 5.149 4.683 0.466 RESID 60 (L): C 173.283 173.283 175.120 -1.837 RESID 60 (L): CA 53.068 53.068 53.604 -0.536 RESID 60 (L): CB 44.011 44.011 44.802 -0.791 RESID 60 (L): H 8.085 8.085 8.277 -0.192 RESID 61 (I): N 124.485 124.485 122.348 2.137 RESID 61 (I): HA 5.325 5.325 5.113 0.212 RESID 61 (I): C 171.260 171.260 173.768 -2.508 RESID 61 (I): CA 58.623 58.623 58.552 0.071 RESID 61 (I): CB 43.049 43.049 41.685 1.364 RESID 61 (I): H 9.220 9.220 8.250 0.970 RESID 62 (A): N 125.122 125.122 130.328 -5.206 RESID 62 (A): HA 5.169 5.169 4.948 0.221 RESID 62 (A): C 174.244 174.244 175.652 -1.408 RESID 62 (A): CA 50.801 50.801 50.345 0.456 RESID 62 (A): CB 24.610 24.610 22.340 2.270 RESID 62 (A): H 8.150 8.150 8.837 -0.687 RESID 63 (A): N 118.365 118.365 122.991 -4.626 RESID 63 (A): HA 4.133 4.133 4.630 -0.497 RESID 63 (A): C 175.974 175.974 176.432 -0.458 RESID 63 (A): CA 52.642 52.642 52.030 0.612 RESID 63 (A): CB 21.447 21.447 20.025 1.422 RESID 63 (A): H 7.854 7.854 8.462 -0.608 RESID 64 (N): N 109.697 109.697 115.563 -5.866 RESID 64 (N): HA 4.410 4.410 4.889 -0.479 RESID 64 (N): C 172.472 172.472 175.366 -2.894 RESID 64 (N): CA 52.031 52.031 52.116 -0.085 RESID 64 (N): CB 39.882 39.882 39.786 0.096 RESID 64 (N): H 7.219 7.219 7.973 -0.754 RESID 65 (Y): N 122.161 122.161 122.366 -0.205 RESID 65 (Y): HA 3.796 3.796 4.268 -0.472 RESID 65 (Y): C 175.528 175.528 176.934 -1.406 RESID 65 (Y): CA 60.665 60.665 61.303 -0.638 RESID 65 (Y): CB 39.017 39.017 38.196 0.821 RESID 65 (Y): H 9.144 9.144 8.868 0.276 RESID 66 (E): N 119.993 119.993 119.501 0.492 RESID 66 (E): HA 3.550 3.550 4.139 -0.589 RESID 66 (E): C 177.870 177.870 177.776 0.094 RESID 66 (E): CA 60.267 60.267 59.388 0.879 RESID 66 (E): CB 28.180 28.180 28.660 -0.480 RESID 66 (E): H 8.524 8.524 8.928 -0.404 RESID 67 (Q): N 116.225 116.225 114.503 1.722 RESID 67 (Q): HA 3.968 3.968 4.387 -0.419 RESID 67 (Q): C 175.787 175.787 177.044 -1.257 RESID 67 (Q): CA 58.235 58.235 56.821 1.414 RESID 67 (Q): CB 29.709 29.709 29.356 0.353 RESID 67 (Q): H 7.584 7.584 7.714 -0.130 RESID 68 (L): N 116.389 116.389 120.482 -4.093 RESID 68 (L): HA 4.039 4.039 4.460 -0.421 RESID 68 (L): C 175.857 175.857 178.184 -2.327 RESID 68 (L): CA 55.366 55.366 55.817 -0.451 RESID 68 (L): CB 43.215 43.215 41.700 1.515 RESID 68 (L): H 7.078 7.078 8.004 -0.926 RESID 69 (K): N 120.060 120.060 120.023 0.037 RESID 69 (K): C 172.917 172.917 176.293 -3.376 RESID 69 (K): CA 60.864 60.864 59.261 1.603 RESID 69 (K): CB 30.362 30.362 32.269 -1.907 RESID 69 (K): H 7.033 7.033 7.993 -0.960 RESID 70 (P): HA 4.057 4.057 4.491 -0.434 RESID 70 (P): C 175.731 175.731 176.267 -0.536 RESID 70 (P): CA 64.923 64.923 63.086 1.837 RESID 70 (P): CB 31.155 31.155 32.379 -1.224 RESID 71 (Y): N 113.647 113.647 120.172 -6.525 RESID 71 (Y): HA 3.981 3.981 4.491 -0.510 RESID 71 (Y): C 173.808 173.808 174.155 -0.347 RESID 71 (Y): CA 58.761 58.761 59.123 -0.362 RESID 71 (Y): CB 39.992 39.992 39.385 0.607 RESID 71 (Y): H 7.980 7.980 7.615 0.365 RESID 72 (I): N 111.832 111.832 116.124 -4.292 RESID 72 (I): HA 4.841 4.841 4.077 0.764 RESID 72 (I): C 171.643 171.643 175.433 -3.790 RESID 72 (I): CA 59.436 59.436 59.577 -0.140 RESID 72 (I): CB 42.196 42.196 41.259 0.937 RESID 72 (I): H 7.229 7.229 7.310 -0.081 RESID 73 (D): N 120.903 120.903 121.186 -0.283 RESID 73 (D): HA 4.941 4.941 4.373 0.568 RESID 73 (D): C 173.021 173.021 176.025 -3.004 RESID 73 (D): CA 52.141 52.141 55.931 -3.790 RESID 73 (D): CB 41.300 41.300 41.053 0.247 RESID 73 (D): H 8.401 8.401 8.770 -0.369 RESID 74 (D): N 123.004 123.004 115.833 7.171 RESID 74 (D): HA 4.879 4.879 4.321 0.558 RESID 74 (D): C 178.709 178.709 175.473 3.236 RESID 74 (D): CA 52.365 52.365 55.202 -2.837 RESID 74 (D): CB 41.747 41.747 39.863 1.884 RESID 74 (D): H 8.182 8.182 8.527 -0.345 RESID 75 (T): N 113.964 113.964 111.928 2.036 RESID 75 (T): HA 3.906 3.906 4.257 -0.351 RESID 75 (T): C 174.512 174.512 175.574 -1.062 RESID 75 (T): CA 65.218 65.218 63.507 1.711 RESID 75 (T): CB 69.754 69.754 68.913 0.841 RESID 75 (T): H 8.637 8.637 8.105 0.532 RESID 76 (M): N 120.492 120.492 118.710 1.782 RESID 76 (M): HA 4.557 4.557 4.487 0.070 RESID 76 (M): C 174.751 174.751 175.146 -0.395 RESID 76 (M): CA 56.146 56.146 56.256 -0.110 RESID 76 (M): CB 29.031 29.031 32.720 -3.689 RESID 76 (M): H 8.885 8.885 7.765 1.120 RESID 77 (L): N 123.094 123.094 121.380 1.714 RESID 77 (L): HA 4.526 4.526 4.322 0.204 RESID 77 (L): C 176.658 176.658 175.391 1.267 RESID 77 (L): CA 55.023 55.023 54.885 0.138 RESID 77 (L): CB 42.544 42.544 42.323 0.221 RESID 77 (L): H 7.255 7.255 7.510 -0.255 RESID 78 (T): N 115.997 115.997 117.492 -1.495 RESID 78 (T): HA 4.448 4.448 4.476 -0.028 RESID 78 (T): C 174.164 174.164 174.261 -0.097 RESID 78 (T): CA 60.000 60.000 59.789 0.211 RESID 78 (T): CB 71.404 71.404 70.774 0.630 RESID 78 (T): H 9.051 9.051 7.803 1.248 RESID 79 (D): N 122.460 122.460 123.622 -1.162 RESID 79 (D): HA 4.196 4.196 4.295 -0.099 RESID 79 (D): C 177.459 177.459 178.024 -0.565 RESID 79 (D): CA 58.036 58.036 57.524 0.512 RESID 79 (D): CB 39.497 39.497 40.477 -0.980 RESID 79 (D): H 8.851 8.851 8.778 0.073 RESID 80 (V): N 120.745 120.745 119.368 1.377 RESID 80 (V): HA 3.729 3.729 3.784 -0.055 RESID 80 (V): C 177.490 177.490 177.448 0.042 RESID 80 (V): CA 65.525 65.525 65.341 0.184 RESID 80 (V): CB 31.835 31.835 31.951 -0.116 RESID 80 (V): H 7.901 7.901 7.458 0.443 RESID 81 (Q): N 122.889 122.889 119.227 3.662 RESID 81 (Q): HA 3.883 3.883 4.050 -0.167 RESID 81 (Q): C 178.087 178.087 178.160 -0.073 RESID 81 (Q): CA 58.704 58.704 58.849 -0.145 RESID 81 (Q): CB 28.913 28.913 28.125 0.788 RESID 81 (Q): H 7.496 7.496 7.943 -0.447 RESID 82 (R): N 120.341 120.341 118.938 1.403 RESID 82 (R): HA 3.386 3.386 3.920 -0.533 RESID 82 (R): C 175.551 175.551 178.561 -3.010 RESID 82 (R): CA 60.338 60.338 58.372 1.966 RESID 82 (R): CB 29.903 29.903 29.001 0.902 RESID 82 (R): H 8.353 8.353 7.715 0.638 RESID 83 (E): N 119.915 119.915 119.852 0.063 RESID 83 (E): HA 4.100 4.100 4.037 0.063 RESID 83 (E): C 178.015 178.015 178.917 -0.902 RESID 83 (E): CA 59.418 59.418 59.723 -0.305 RESID 83 (E): CB 29.038 29.038 29.418 -0.380 RESID 83 (E): H 8.048 8.048 8.230 -0.182 RESID 84 (T): N 117.730 117.730 116.714 1.016 RESID 84 (T): HA 3.716 3.716 4.014 -0.298 RESID 84 (T): C 174.492 174.492 176.739 -2.247 RESID 84 (T): CA 66.232 66.232 67.379 -1.147 RESID 84 (T): CB 68.511 68.511 68.610 -0.099 RESID 84 (T): H 7.671 7.671 8.319 -0.648 RESID 85 (I): N 124.588 124.588 122.900 1.688 RESID 85 (I): HA 2.742 2.742 3.945 -1.203 RESID 85 (I): C 175.612 175.612 177.228 -1.616 RESID 85 (I): CA 63.623 63.623 64.461 -0.838 RESID 85 (I): CB 38.017 38.017 38.102 -0.085 RESID 85 (I): H 6.983 6.983 8.267 -1.284 RESID 86 (F): N 116.293 116.293 119.215 -2.922 RESID 86 (F): HA 4.204 4.204 4.367 -0.163 RESID 86 (F): C 177.062 177.062 176.710 0.352 RESID 86 (F): CA 59.315 59.315 60.668 -1.353 RESID 86 (F): CB 36.873 36.873 39.927 -3.054 RESID 86 (F): H 8.145 8.145 8.436 -0.291 RESID 87 (S): N 114.633 114.633 114.176 0.457 RESID 87 (S): HA 4.390 4.390 4.364 0.026 RESID 87 (S): C 174.046 174.046 175.407 -1.361 RESID 87 (S): CA 60.671 60.671 60.289 0.382 RESID 87 (S): CB 63.237 63.237 63.748 -0.511 RESID 87 (S): H 7.833 7.833 8.608 -0.775 RESID 88 (R): N 121.555 121.555 121.244 0.311 RESID 88 (R): HA 4.465 4.465 3.751 0.714 RESID 88 (R): C 173.240 173.240 175.140 -1.900 RESID 88 (R): CA 55.084 55.084 58.121 -3.038 RESID 88 (R): CB 30.441 30.441 31.274 -0.833 RESID 88 (R): H 7.616 7.616 8.081 -0.465 RESID 89 (W): N 120.876 120.876 114.914 5.962 RESID 89 (W): HA 5.433 5.433 5.024 0.409 RESID 89 (W): C 173.605 173.605 174.055 -0.450 RESID 89 (W): CA 51.065 51.065 55.333 -4.268 RESID 89 (W): CB 33.355 33.355 31.133 2.222 RESID 89 (W): H 7.608 7.608 7.684 -0.076 RESID 90 (P): HA 4.485 4.485 4.586 -0.101 RESID 90 (P): C 175.311 175.311 176.469 -1.158 RESID 90 (P): CA 61.694 61.694 64.354 -2.660 RESID 90 (P): CB 34.413 34.413 32.885 1.528 RESID 91 (G): N 114.281 114.281 106.454 7.827 RESID 91 (G): C 171.114 171.114 172.622 -1.508 RESID 91 (G): CA 46.487 46.487 44.672 1.815 RESID 91 (G): H 9.473 9.473 7.849 1.624 RESID 92 (P): HA 4.527 4.527 4.435 0.092 RESID 92 (P): C 173.803 173.803 175.175 -1.372 RESID 92 (P): CA 63.037 63.037 63.596 -0.559 RESID 92 (P): CB 29.092 29.092 32.612 -3.520 RESID 93 (V): N 125.784 125.784 116.899 8.885 RESID 93 (V): HA 4.258 4.258 4.083 0.175 RESID 93 (V): C 171.889 171.889 174.169 -2.280 RESID 93 (V): CA 62.170 62.170 59.619 2.551 RESID 93 (V): CB 34.234 34.234 35.456 -1.222 RESID 93 (V): H 8.807 8.807 7.372 1.435 RESID 94 (T): N 129.210 129.210 121.870 7.340 RESID 94 (T): HA 4.978 4.978 4.415 0.563 RESID 94 (T): C 171.973 171.973 173.381 -1.408 RESID 94 (T): CA 60.880 60.880 62.406 -1.526 RESID 94 (T): CB 69.782 69.782 69.227 0.555 RESID 94 (T): H 8.902 8.902 8.233 0.669 RESID 95 (F): N 125.763 125.763 125.370 0.393 RESID 95 (F): HA 5.570 5.570 4.745 0.825 RESID 95 (F): C 174.118 174.118 174.933 -0.815 RESID 95 (F): CA 56.558 56.558 56.695 -0.137 RESID 95 (F): CB 44.415 44.415 41.828 2.587 RESID 95 (F): H 9.750 9.750 8.098 1.652 RESID 96 (V): N 122.662 122.662 122.475 0.187 RESID 96 (V): HA 4.527 4.527 4.282 0.245 RESID 96 (V): C 174.794 174.794 175.150 -0.356 RESID 96 (V): CA 62.134 62.134 62.356 -0.222 RESID 96 (V): CB 32.127 32.127 31.180 0.947 RESID 96 (V): H 8.896 8.896 8.406 0.490 RESID 97 (F): N 132.248 132.248 128.096 4.152 RESID 97 (F): HA 4.857 4.857 4.915 -0.058 RESID 97 (F): C 171.456 171.456 174.242 -2.786 RESID 97 (F): CA 55.502 55.502 55.718 -0.216 RESID 97 (F): CB 42.120 42.120 40.167 1.953 RESID 97 (F): H 9.319 9.319 8.335 0.984 RESID 98 (P): HA 3.884 3.884 4.786 -0.902 RESID 98 (P): C 172.793 172.793 175.865 -3.072 RESID 98 (P): CA 63.497 63.497 62.241 1.256 RESID 98 (P): CB 32.208 32.208 31.157 1.051 RESID 99 (A): N 126.126 126.126 128.665 -2.539 RESID 99 (A): HA 5.181 5.181 4.287 0.894 RESID 99 (A): C 173.850 173.850 177.059 -3.209 RESID 99 (A): CA 48.477 48.477 49.587 -1.110 RESID 99 (A): CB 20.123 20.123 18.130 1.993 RESID 99 (A): H 8.243 8.243 7.559 0.684 RESID 100 (P): C 175.808 175.808 177.486 -1.678 RESID 100 (P): CA 61.719 61.719 64.895 -3.176 RESID 100 (P): CB 33.022 33.022 31.954 1.068 RESID 101 (A): N 123.863 123.863 116.801 7.062 RESID 101 (A): HA 4.009 4.009 3.826 0.183 RESID 101 (A): C 176.502 176.502 178.178 -1.676 RESID 101 (A): CA 54.332 54.332 53.817 0.515 RESID 101 (A): CB 18.247 18.247 16.808 1.439 RESID 101 (A): H 8.817 8.817 8.412 0.405 RESID 102 (T): N 135.451 135.451 114.139 21.312 RESID 102 (T): HA 3.883 3.883 4.077 -0.194 RESID 102 (T): C 174.834 174.834 175.383 -0.549 RESID 102 (T): CA 61.910 61.910 63.603 -1.693 RESID 102 (T): CB 68.732 68.732 68.645 0.087 RESID 102 (T): H 6.937 6.937 7.997 -1.060 RESID 103 (T): N 125.315 125.315 115.403 9.912 RESID 103 (T): HA 4.283 4.283 4.248 0.035 RESID 103 (T): C 170.368 170.368 173.415 -3.047 RESID 103 (T): CA 62.058 62.058 61.069 0.989 RESID 103 (T): CB 68.276 68.276 68.824 -0.548 RESID 103 (T): H 7.700 7.700 7.489 0.211 RESID 104 (P): C 176.665 176.665 175.476 1.189 RESID 104 (P): CA 62.856 62.856 62.780 0.076 RESID 104 (P): CB 30.340 30.340 31.262 -0.922 RESID 105 (R): N 123.437 123.437 114.789 8.648 RESID 105 (R): HA 4.698 4.698 4.359 0.339 RESID 105 (R): C 177.178 177.178 176.299 0.879 RESID 105 (R): CA 55.813 55.813 56.226 -0.413 RESID 105 (R): CB 30.248 30.248 31.506 -1.258 RESID 105 (R): H 8.871 8.871 7.649 1.222 RESID 106 (W): N 115.137 115.137 119.290 -4.153 RESID 106 (W): HA 4.473 4.473 4.560 -0.087 RESID 106 (W): C 173.869 173.869 177.179 -3.310 RESID 106 (W): CA 58.917 58.917 57.955 0.962 RESID 106 (W): CB 25.124 25.124 28.168 -3.044 RESID 106 (W): H 6.556 6.556 7.274 -0.718 RESID 107 (L): N 119.252 119.252 114.340 4.912 RESID 107 (L): HA 4.663 4.663 4.393 0.270 RESID 107 (L): C 175.213 175.213 177.286 -2.073 RESID 107 (L): CA 53.023 53.023 56.440 -3.417 RESID 107 (L): CB 45.941 45.941 40.535 5.406 RESID 107 (L): H 7.048 7.048 7.601 -0.553 RESID 108 (T): N 106.849 106.849 110.098 -3.249 RESID 108 (T): HA 4.240 4.240 4.663 -0.423 RESID 108 (T): C 178.353 178.353 175.265 3.088 RESID 108 (T): CA 63.325 63.325 62.542 0.783 RESID 108 (T): CB 69.149 69.149 71.175 -2.026 RESID 108 (T): H 7.240 7.240 7.515 -0.275 RESID 109 (G): N 113.488 113.488 110.475 3.013 RESID 109 (G): C 174.689 174.689 174.844 -0.155 RESID 109 (G): CA 46.182 46.182 47.095 -0.913 RESID 109 (G): H 8.415 8.415 7.898 0.517 RESID 110 (R): N 124.617 124.617 119.449 5.168 RESID 110 (R): HA 4.258 4.258 4.509 -0.251 RESID 110 (R): C 173.194 173.194 176.259 -3.065 RESID 110 (R): CA 56.244 56.244 56.807 -0.563 RESID 110 (R): CB 29.134 29.134 31.574 -2.440 RESID 110 (R): H 8.609 8.609 7.865 0.744 RESID 111 (F): N 122.359 122.359 116.220 6.139 RESID 111 (F): HA 4.569 4.569 4.722 -0.153 RESID 111 (F): C 173.290 173.290 174.187 -0.897 RESID 111 (F): CA 57.377 57.377 55.778 1.599 RESID 111 (F): CB 40.943 40.943 41.656 -0.713 RESID 111 (F): H 7.214 7.214 7.753 -0.539 RESID 112 (D): N 123.218 123.218 120.814 2.404 RESID 112 (D): HA 5.128 5.128 4.353 0.775 RESID 112 (D): C 173.995 173.995 174.338 -0.343 RESID 112 (D): CA 52.968 52.968 53.175 -0.207 RESID 112 (D): CB 39.898 39.898 38.286 1.612 RESID 112 (D): H 8.633 8.633 6.753 1.880 RESID 113 (S): N 113.789 113.789 113.139 0.650 RESID 113 (S): HA 5.201 5.201 5.316 -0.115 RESID 113 (S): C 170.482 170.482 172.635 -2.153 RESID 113 (S): CA 56.655 56.655 57.517 -0.862 RESID 113 (S): CB 66.545 66.545 65.695 0.849 RESID 113 (S): H 7.334 7.334 7.707 -0.373 RESID 114 (L): N 123.585 123.585 116.125 7.460 RESID 114 (L): HA 4.607 4.607 4.908 -0.301 RESID 114 (L): C 172.006 172.006 175.693 -3.687 RESID 114 (L): CA 54.393 54.393 53.704 0.689 RESID 114 (L): CB 47.897 47.897 44.945 2.952 RESID 114 (L): H 9.596 9.596 8.512 1.084 RESID 115 (A): N 134.098 134.098 124.415 9.683 RESID 115 (A): HA 5.040 5.040 4.455 0.585 RESID 115 (A): C 174.244 174.244 176.660 -2.416 RESID 115 (A): CA 50.771 50.771 52.284 -1.513 RESID 115 (A): CB 20.440 20.440 19.254 1.186 RESID 115 (A): H 8.710 8.710 8.445 0.265 RESID 116 (V): N 114.917 114.917 123.990 -9.073 RESID 116 (V): HA 5.804 5.804 4.745 1.059 RESID 116 (V): C 173.384 173.384 173.477 -0.093 RESID 116 (V): CA 58.466 58.466 61.085 -2.619 RESID 116 (V): CB 35.919 35.919 36.775 -0.856 RESID 116 (V): H 9.200 9.200 8.056 1.144 RESID 117 (R): N 123.415 123.415 120.446 2.969 RESID 117 (R): HA 4.957 4.957 4.929 0.028 RESID 117 (R): C 171.643 171.643 173.737 -2.094 RESID 117 (R): CA 57.332 57.332 54.808 2.524 RESID 117 (R): CB 37.434 37.434 33.346 4.088 RESID 117 (R): H 8.914 8.914 8.763 0.151 RESID 118 (V): HA 3.768 3.768 5.138 -1.370 RESID 118 (V): C 172.451 172.451 174.660 -2.209 RESID 118 (V): CA 60.850 60.850 60.839 0.011 RESID 118 (V): CB 30.634 30.634 35.196 -4.562 RESID 119 (T): N 119.817 119.817 119.086 0.731 RESID 119 (T): HA 4.445 4.445 4.724 -0.279 RESID 119 (T): C 169.695 169.695 172.459 -2.764 RESID 119 (T): CA 60.303 60.303 61.563 -1.260 RESID 119 (T): CB 69.547 69.547 71.045 -1.498 RESID 119 (T): H 7.220 7.220 8.422 -1.202 RESID 120 (D): N 123.103 123.103 128.441 -5.338 RESID 120 (D): HA 4.430 4.430 4.965 -0.535 RESID 120 (D): C 176.222 176.222 174.901 1.321 RESID 120 (D): CA 51.852 51.852 53.959 -2.107 RESID 120 (D): CB 41.222 41.222 41.104 0.118 RESID 120 (D): H 8.543 8.543 8.781 -0.238 RESID 121 (H): N 130.229 130.229 121.980 8.249 RESID 121 (H): C 173.663 173.663 173.410 0.253 RESID 121 (H): CA 56.695 56.695 56.349 0.346 RESID 121 (H): CB 31.574 31.574 30.737 0.837 RESID 121 (H): H 8.748 8.748 8.759 -0.011 RESID 122 (P): HA 3.819 3.819 4.527 -0.708 RESID 122 (P): C 173.058 173.058 177.258 -4.200 RESID 122 (P): CA 65.226 65.226 61.925 3.300 RESID 122 (P): CB 32.133 32.133 32.694 -0.561 RESID 123 (L): N 123.630 123.630 119.972 3.658 RESID 123 (L): HA 4.275 4.275 4.232 0.043 RESID 123 (L): C 176.924 176.924 178.544 -1.620 RESID 123 (L): CA 57.006 57.006 55.994 1.012 RESID 123 (L): CB 42.237 42.237 41.619 0.618 RESID 123 (L): H 8.740 8.740 8.526 0.214 RESID 124 (V): N 121.948 121.948 118.243 3.705 RESID 124 (V): HA 3.185 3.185 3.711 -0.526 RESID 124 (V): C 176.687 176.687 177.475 -0.788 RESID 124 (V): CA 66.715 66.715 66.179 0.536 RESID 124 (V): CB 31.223 31.223 31.366 -0.143 RESID 124 (V): H 7.485 7.485 7.764 -0.279 RESID 125 (V): N 120.958 120.958 118.700 2.258 RESID 125 (V): HA 3.130 3.130 3.608 -0.478 RESID 125 (V): C 175.870 175.870 177.677 -1.807 RESID 125 (V): CA 67.653 67.653 66.547 1.106 RESID 125 (V): CB 31.800 31.800 30.032 1.768 RESID 125 (V): H 8.539 8.539 7.351 1.188 RESID 126 (A): N 121.912 121.912 123.161 -1.249 RESID 126 (A): HA 3.986 3.986 3.929 0.057 RESID 126 (A): C 179.476 179.476 179.902 -0.426 RESID 126 (A): CA 55.299 55.299 55.098 0.201 RESID 126 (A): CB 18.011 18.011 18.086 -0.075 RESID 126 (A): H 7.445 7.445 8.256 -0.811 RESID 127 (L): N 123.493 123.493 119.069 4.424 RESID 127 (L): HA 3.956 3.956 4.180 -0.224 RESID 127 (L): C 176.544 176.544 178.539 -1.995 RESID 127 (L): CA 58.538 58.538 57.772 0.766 RESID 127 (L): CB 42.361 42.361 41.886 0.475 RESID 127 (L): H 8.669 8.669 7.727 0.942 RESID 128 (C): N 118.765 118.765 118.253 0.512 RESID 128 (C): HA 4.196 4.196 4.381 -0.185 RESID 128 (C): C 177.798 177.798 177.463 0.335 RESID 128 (C): CA 65.208 65.208 62.920 2.288 RESID 128 (C): CB 26.945 26.945 26.950 -0.005 RESID 128 (C): H 9.001 9.001 8.814 0.187 RESID 129 (Q): N 122.609 122.609 120.842 1.767 RESID 129 (Q): HA 3.804 3.804 3.999 -0.195 RESID 129 (Q): C 176.678 176.678 178.089 -1.411 RESID 129 (Q): CA 59.381 59.381 58.682 0.699 RESID 129 (Q): CB 28.109 28.109 27.332 0.777 RESID 129 (Q): H 8.853 8.853 8.968 -0.115 RESID 130 (A): N 122.827 122.827 122.565 0.262 RESID 130 (A): HA 4.057 4.057 4.078 -0.021 RESID 130 (A): C 177.984 177.984 179.670 -1.686 RESID 130 (A): CA 54.528 54.528 54.518 0.010 RESID 130 (A): CB 18.767 18.767 18.095 0.672 RESID 130 (A): H 7.779 7.779 7.738 0.041 RESID 131 (Y): N 120.835 120.835 118.372 2.463 RESID 131 (Y): HA 4.449 4.449 4.132 0.317 RESID 131 (Y): C 175.445 175.445 176.216 -0.771 RESID 131 (Y): CA 57.732 57.732 60.311 -2.579 RESID 131 (Y): CB 39.526 39.526 38.840 0.686 RESID 131 (Y): H 8.961 8.961 7.895 1.066 RESID 132 (G): N 105.241 105.241 105.010 0.231 RESID 132 (G): C 171.502 171.502 174.135 -2.633 RESID 132 (G): CA 44.783 44.783 45.343 -0.560 RESID 132 (G): H 8.031 8.031 8.096 -0.065 RESID 133 (K): N 120.840 120.840 118.847 1.993 RESID 133 (K): HA 4.594 4.594 4.778 -0.184 RESID 133 (K): C 169.249 169.249 173.921 -4.672 RESID 133 (K): CA 54.472 54.472 53.071 1.401 RESID 133 (K): CB 33.454 33.454 35.023 -1.569 RESID 133 (K): H 7.577 7.577 7.634 -0.057 RESID 134 (P): HA 4.733 4.733 4.275 0.458 RESID 134 (P): C 171.449 171.449 175.550 -4.101 RESID 134 (P): CA 62.111 62.111 63.459 -1.348 RESID 134 (P): CB 33.825 33.825 32.259 1.566 RESID 135 (L): N 113.273 113.273 119.554 -6.281 RESID 135 (L): HA 4.799 4.799 5.004 -0.205 RESID 135 (L): C 177.456 177.456 175.578 1.878 RESID 135 (L): CA 52.729 52.729 53.409 -0.680 RESID 135 (L): CB 45.694 45.694 46.301 -0.607 RESID 135 (L): H 8.047 8.047 8.207 -0.160 RESID 136 (V): N 121.108 121.108 122.376 -1.268 RESID 136 (V): HA 4.373 4.373 4.289 0.084 RESID 136 (V): C 174.541 174.541 174.334 0.207 RESID 136 (V): CA 63.623 63.623 62.027 1.596 RESID 136 (V): CB 32.755 32.755 32.455 0.300 RESID 136 (V): H 7.445 7.445 8.813 -1.368 RESID 137 (S): N 122.661 122.661 121.685 0.976 RESID 137 (S): HA 4.884 4.884 5.055 -0.171 RESID 137 (S): C 172.078 172.078 173.565 -1.487 RESID 137 (S): CA 58.578 58.578 56.376 2.202 RESID 137 (S): CB 66.225 66.225 64.833 1.392 RESID 137 (S): H 8.949 8.949 8.521 0.428 RESID 138 (T): N 123.977 123.977 122.303 1.674 RESID 138 (T): HA 4.732 4.732 4.662 0.070 RESID 138 (T): C 171.239 171.239 173.424 -2.185 RESID 138 (T): CA 59.571 59.571 60.596 -1.026 RESID 138 (T): CB 69.570 69.570 71.818 -2.248 RESID 138 (T): H 8.361 8.361 8.904 -0.543 RESID 139 (S): HA 4.097 4.097 4.368 -0.271 RESID 139 (S): C 174.145 174.145 175.004 -0.859 RESID 139 (S): CA 60.310 60.310 58.049 2.261 RESID 139 (S): CB 63.580 63.580 63.723 -0.143 RESID 140 (A): N 127.002 127.002 128.433 -1.431 RESID 140 (A): HA 4.292 4.292 4.453 -0.161 RESID 140 (A): C 171.873 171.873 175.617 -3.744 RESID 140 (A): CA 51.170 51.170 51.523 -0.353 RESID 140 (A): CB 17.031 17.031 17.801 -0.770 RESID 140 (A): H 8.890 8.890 8.780 0.110 RESID 141 (N): N 122.123 122.123 119.324 2.799 RESID 141 (N): HA 4.977 4.977 4.933 0.044 RESID 141 (N): C 173.216 173.216 173.878 -0.662 RESID 141 (N): CA 53.779 53.779 52.428 1.351 RESID 141 (N): CB 40.556 40.556 40.595 -0.039 RESID 141 (N): H 7.493 7.493 7.898 -0.405 RESID 142 (L): N 123.208 123.208 119.109 4.099 RESID 142 (L): HA 4.275 4.275 4.751 -0.476 RESID 142 (L): C 176.482 176.482 176.883 -0.401 RESID 142 (L): CA 53.429 53.429 53.548 -0.119 RESID 142 (L): CB 41.651 41.651 45.765 -4.114 RESID 142 (L): H 8.213 8.213 8.204 0.009 RESID 143 (S): N 117.319 117.319 113.823 3.496 RESID 143 (S): HA 3.992 3.992 4.356 -0.364 RESID 143 (S): C 175.186 175.186 175.368 -0.182 RESID 143 (S): CA 60.151 60.151 60.055 0.096 RESID 143 (S): CB 62.682 62.682 63.398 -0.716 RESID 143 (S): H 8.935 8.935 8.374 0.561 RESID 144 (G): N 116.524 116.524 108.232 8.292 RESID 144 (G): C 172.244 172.244 173.267 -1.023 RESID 144 (G): CA 45.389 45.389 45.132 0.257 RESID 144 (G): H 8.898 8.898 8.073 0.825 RESID 145 (L): N 124.304 124.304 124.636 -0.332 RESID 145 (L): HA 4.782 4.782 4.774 0.008 RESID 145 (L): C 172.917 172.917 175.243 -2.326 RESID 145 (L): CA 52.557 52.557 51.852 0.705 RESID 145 (L): CB 40.319 40.319 42.001 -1.682 RESID 145 (L): H 7.930 7.930 7.859 0.071 RESID 147 (P): C 175.700 175.700 176.783 -1.083 RESID 147 (P): CA 62.617 62.617 62.111 0.506 RESID 147 (P): CB 32.576 32.576 32.797 -0.221 RESID 148 (C): N 122.919 122.919 121.389 1.530 RESID 148 (C): HA 4.473 4.473 4.522 -0.049 RESID 148 (C): C 174.213 174.213 175.214 -1.001 RESID 148 (C): CA 60.338 60.338 56.517 3.821 RESID 148 (C): CB 31.176 31.176 27.070 4.106 RESID 148 (C): H 8.380 8.380 8.375 0.005 RESID 149 (R): N 123.553 123.553 124.828 -1.275 RESID 149 (R): HA 4.468 4.468 3.965 0.503 RESID 149 (R): C 173.394 173.394 174.718 -1.324 RESID 149 (R): CA 57.222 57.222 57.850 -0.628 RESID 149 (R): CB 32.420 32.420 30.128 2.292 RESID 149 (R): H 9.767 9.767 7.825 1.942 RESID 150 (T): N 108.055 108.055 106.830 1.225 RESID 150 (T): HA 4.905 4.905 3.469 1.436 RESID 150 (T): C 172.896 172.896 174.812 -1.916 RESID 150 (T): CA 58.419 58.419 58.968 -0.549 RESID 150 (T): CB 73.440 73.440 72.244 1.196 RESID 150 (T): H 7.056 7.056 6.975 0.081 RESID 151 (V): N 122.603 122.603 117.866 4.737 RESID 151 (V): C 175.607 175.607 176.947 -1.340 RESID 151 (V): CA 66.251 66.251 64.643 1.608 RESID 151 (V): CB 31.676 31.676 30.793 0.883 RESID 151 (V): H 8.697 8.697 8.691 0.006 RESID 152 (D): N 120.304 120.304 119.491 0.813 RESID 152 (D): HA 4.208 4.208 4.267 -0.059 RESID 152 (D): C 178.056 178.056 177.940 0.116 RESID 152 (D): CA 57.609 57.609 56.974 0.635 RESID 152 (D): CB 40.096 40.096 40.534 -0.438 RESID 152 (D): H 8.060 8.060 7.916 0.144 RESID 153 (E): N 122.287 122.287 120.484 1.803 RESID 153 (E): HA 3.974 3.974 4.020 -0.046 RESID 153 (E): C 177.497 177.497 178.713 -1.216 RESID 153 (E): CA 59.610 59.610 59.262 0.348 RESID 153 (E): CB 29.286 29.286 29.290 -0.003 RESID 153 (E): H 7.752 7.752 8.079 -0.327 RESID 154 (V): N 121.854 121.854 119.964 1.890 RESID 154 (V): HA 3.917 3.917 4.027 -0.110 RESID 154 (V): C 176.989 176.989 178.393 -1.404 RESID 154 (V): CA 66.407 66.407 65.489 0.918 RESID 154 (V): CB 30.880 30.880 31.689 -0.809 RESID 154 (V): H 7.534 7.534 7.678 -0.144 RESID 155 (R): N 120.258 120.258 119.803 0.455 RESID 155 (R): HA 3.806 3.806 4.432 -0.626 RESID 155 (R): C 177.648 177.648 178.512 -0.864 RESID 155 (R): CA 58.904 58.904 58.578 0.326 RESID 155 (R): CB 29.825 29.825 30.049 -0.224 RESID 155 (R): H 8.180 8.180 7.740 0.440 RESID 156 (A): N 123.373 123.373 122.691 0.682 RESID 156 (A): HA 3.998 3.998 4.081 -0.083 RESID 156 (A): C 177.874 177.874 179.461 -1.587 RESID 156 (A): CA 54.785 54.785 54.588 0.197 RESID 156 (A): CB 18.125 18.125 18.412 -0.287 RESID 156 (A): H 7.762 7.762 8.227 -0.465 RESID 157 (Q): N 117.053 117.053 116.814 0.239 RESID 157 (Q): HA 3.898 3.898 4.190 -0.292 RESID 157 (Q): C 175.684 175.684 177.218 -1.534 RESID 157 (Q): CA 59.242 59.242 57.959 1.283 RESID 157 (Q): CB 30.256 30.256 29.367 0.889 RESID 157 (Q): H 7.542 7.542 8.435 -0.893 RESID 158 (F): N 115.624 115.624 119.438 -3.814 RESID 158 (F): HA 4.007 4.007 4.753 -0.746 RESID 158 (F): C 174.990 174.990 175.750 -0.760 RESID 158 (F): CA 58.835 58.835 58.638 0.197 RESID 158 (F): CB 38.720 38.720 41.064 -2.344 RESID 158 (F): H 8.819 8.819 8.126 0.693 RESID 159 (G): N 111.409 111.409 107.195 4.214 RESID 159 (G): C 173.290 173.290 174.448 -1.158 RESID 159 (G): CA 44.494 44.494 44.748 -0.254 RESID 159 (G): H 7.449 7.449 7.719 -0.270 RESID 160 (A): N 124.308 124.308 123.699 0.609 RESID 160 (A): HA 3.801 3.801 4.306 -0.505 RESID 160 (A): C 177.072 177.072 178.068 -0.996 RESID 160 (A): CA 55.117 55.117 54.662 0.455 RESID 160 (A): CB 18.583 18.583 19.064 -0.481 RESID 160 (A): H 8.404 8.404 7.598 0.806 RESID 161 (A): N 119.400 119.400 116.653 2.747 RESID 161 (A): HA 4.386 4.386 3.904 0.482 RESID 161 (A): C 176.067 176.067 176.020 0.047 RESID 161 (A): CA 51.133 51.133 52.588 -1.455 RESID 161 (A): CB 18.726 18.726 17.860 0.866 RESID 161 (A): H 8.386 8.386 8.423 -0.037 RESID 162 (F): N 127.462 127.462 113.138 14.324 RESID 162 (F): HA 4.360 4.360 4.830 -0.470 RESID 162 (F): C 172.700 172.700 174.136 -1.436 RESID 162 (F): CA 57.939 57.939 59.185 -1.246 RESID 162 (F): CB 40.230 40.230 38.900 1.331 RESID 162 (F): H 7.581 7.581 7.918 -0.337 RESID 163 (P): HA 4.335 4.335 4.587 -0.252 RESID 163 (P): C 173.089 173.089 175.242 -2.153 RESID 163 (P): CA 63.211 63.211 63.788 -0.577 RESID 163 (P): CB 31.047 31.047 31.260 -0.213 RESID 164 (V): N 124.556 124.556 112.692 11.864 RESID 164 (V): HA 4.954 4.954 4.392 0.562 RESID 164 (V): C 173.228 173.228 174.284 -1.056 RESID 164 (V): CA 58.672 58.672 59.053 -0.381 RESID 164 (V): CB 35.060 35.060 35.261 -0.201 RESID 164 (V): H 8.047 8.047 7.275 0.772 RESID 165 (V): N 132.621 132.621 118.390 14.231 RESID 165 (V): HA 4.383 4.383 4.530 -0.147 RESID 165 (V): C 171.674 171.674 174.083 -2.409 RESID 165 (V): CA 59.631 59.631 59.523 0.108 RESID 165 (V): CB 32.569 32.569 30.791 1.778 RESID 165 (V): H 8.854 8.854 8.378 0.476 RESID 166 (P): HA 4.116 4.116 4.213 -0.097 RESID 166 (P): C 174.005 174.005 177.360 -3.355 RESID 166 (P): CA 62.670 62.670 63.738 -1.068 RESID 166 (P): CB 32.127 32.127 32.243 -0.116 RESID 167 (G): N 106.326 106.326 109.604 -3.278 RESID 167 (G): C 170.058 170.058 172.430 -2.372 RESID 167 (G): CA 44.270 44.270 45.252 -0.982 RESID 167 (G): H 7.099 7.099 8.169 -1.070 RESID 168 (E): N 119.375 119.375 118.590 0.785 RESID 168 (E): HA 4.939 4.939 4.826 0.113 RESID 168 (E): C 176.492 176.492 174.684 1.808 RESID 168 (E): CA 54.669 54.669 56.047 -1.378 RESID 168 (E): CB 32.544 32.544 32.342 0.202 RESID 168 (E): H 8.534 8.534 8.399 0.135 RESID 169 (T): N 113.112 113.112 116.353 -3.241 RESID 169 (T): HA 4.436 4.436 4.545 -0.109 RESID 169 (T): C 173.498 173.498 175.788 -2.290 RESID 169 (T): CA 61.481 61.481 60.919 0.562 RESID 169 (T): CB 70.152 70.152 69.814 0.338 RESID 169 (T): H 8.724 8.724 8.406 0.318 RESID 170 (G): N 108.019 108.019 112.134 -4.115 RESID 170 (G): C 173.724 173.724 174.755 -1.031 RESID 170 (G): CA 46.089 46.089 45.821 0.268 RESID 170 (G): H 8.407 8.407 8.765 -0.358 RESID 171 (G): N 108.426 108.426 106.900 1.526 RESID 171 (G): C 173.321 173.321 174.523 -1.202 RESID 171 (G): CA 45.900 45.900 44.603 1.297 RESID 171 (G): H 7.918 7.918 8.217 -0.299 RESID 172 (R): N 121.603 121.603 121.337 0.266 RESID 172 (R): HA 4.282 4.282 4.293 -0.011 RESID 172 (R): C 175.010 175.010 176.841 -1.831 RESID 172 (R): CA 56.194 56.194 55.937 0.257 RESID 172 (R): CB 30.604 30.604 30.867 -0.263 RESID 172 (R): H 8.005 8.005 8.133 -0.128 RESID 173 (L): N 123.359 123.359 125.246 -1.887 RESID 173 (L): HA 4.197 4.197 4.030 0.167 RESID 173 (L): C 175.601 175.601 176.418 -0.817 RESID 173 (L): CA 56.128 56.128 56.683 -0.555 RESID 173 (L): CB 42.844 42.844 42.255 0.590 RESID 173 (L): H 8.458 8.458 8.450 0.009 RESID 174 (N): N 118.703 118.703 115.384 3.319 RESID 174 (N): HA 5.082 5.082 4.477 0.605 RESID 174 (N): C 170.928 170.928 173.618 -2.690 RESID 174 (N): CA 51.065 51.065 53.242 -2.177 RESID 174 (N): CB 39.723 39.723 36.437 3.286 RESID 174 (N): H 7.920 7.920 8.408 -0.488 RESID 175 (P): HA 5.107 5.107 4.356 0.751 RESID 175 (P): C 174.798 174.798 176.316 -1.518 RESID 175 (P): CA 62.540 62.540 63.544 -1.004 RESID 175 (P): CB 32.325 32.325 32.150 0.175 RESID 176 (S): N 119.226 119.226 117.541 1.685 RESID 176 (S): HA 4.107 4.107 4.641 -0.534 RESID 176 (S): C 173.269 173.269 173.172 0.097 RESID 176 (S): CA 59.755 59.755 58.141 1.614 RESID 176 (S): CB 64.075 64.075 65.259 -1.184 RESID 176 (S): H 8.429 8.429 8.247 0.182 RESID 177 (E): N 127.233 127.233 123.481 3.752 RESID 177 (E): HA 4.527 4.527 4.629 -0.102 RESID 177 (E): C 172.752 172.752 174.360 -1.608 RESID 177 (E): CA 56.133 56.133 54.880 1.253 RESID 177 (E): CB 31.251 31.251 33.090 -1.839 RESID 177 (E): H 8.075 8.075 8.119 -0.044 RESID 178 (I): N 124.536 124.536 116.750 7.786 RESID 178 (I): HA 4.773 4.773 4.970 -0.197 RESID 178 (I): C 174.097 174.097 175.619 -1.522 RESID 178 (I): CA 60.257 60.257 60.089 0.168 RESID 178 (I): CB 39.202 39.202 39.036 0.166 RESID 178 (I): H 8.388 8.388 8.311 0.077 RESID 179 (R): N 127.001 127.001 125.803 1.198 RESID 179 (R): HA 4.888 4.888 4.611 0.277 RESID 179 (R): C 173.066 173.066 174.582 -1.516 RESID 179 (R): CA 53.857 53.857 53.329 0.528 RESID 179 (R): CB 35.040 35.040 34.121 0.919 RESID 179 (R): H 8.859 8.859 8.656 0.203 RESID 180 (D): N 123.986 123.986 121.183 2.803 RESID 180 (D): HA 4.450 4.450 4.695 -0.245 RESID 180 (D): C 176.171 176.171 176.774 -0.603 RESID 180 (D): CA 54.502 54.502 54.663 -0.161 RESID 180 (D): CB 43.459 43.459 40.648 2.811 RESID 180 (D): H 8.727 8.727 8.799 -0.072 RESID 181 (A): N 130.994 130.994 129.275 1.719 RESID 181 (A): HA 3.517 3.517 4.205 -0.688 RESID 181 (A): C 175.373 175.373 178.253 -2.880 RESID 181 (A): CA 55.196 55.196 54.547 0.649 RESID 181 (A): CB 18.266 18.266 18.616 -0.350 RESID 181 (A): H 8.741 8.741 8.558 0.183 RESID 182 (L): N 114.377 114.377 117.991 -3.614 RESID 182 (L): HA 4.019 4.019 4.201 -0.182 RESID 182 (L): C 178.118 178.118 178.933 -0.815 RESID 182 (L): CA 56.586 56.586 57.502 -0.916 RESID 182 (L): CB 41.092 41.092 41.467 -0.375 RESID 182 (L): H 8.324 8.324 8.044 0.280 RESID 183 (T): N 107.179 107.179 110.805 -3.626 RESID 183 (T): HA 4.397 4.397 4.420 -0.023 RESID 183 (T): C 175.103 175.103 175.572 -0.469 RESID 183 (T): CA 61.290 61.290 62.084 -0.794 RESID 183 (T): CB 71.039 71.039 70.285 0.754 RESID 183 (T): H 7.582 7.582 7.659 -0.077 RESID 184 (G): N 112.846 112.846 111.501 1.345 RESID 184 (G): C 172.192 172.192 173.454 -1.262 RESID 184 (G): CA 45.794 45.794 45.301 0.493 RESID 184 (G): H 8.382 8.382 8.585 -0.203 RESID 185 (E): N 122.081 122.081 116.708 5.373 RESID 185 (E): HA 4.180 4.180 4.581 -0.401 RESID 185 (E): C 174.503 174.503 174.558 -0.055 RESID 185 (E): CA 55.488 55.488 55.969 -0.481 RESID 185 (E): CB 31.102 31.102 31.934 -0.832 RESID 185 (E): H 7.937 7.937 7.624 0.313 RESID 186 (L): N 122.997 122.997 119.113 3.884 RESID 186 (L): HA 4.271 4.271 4.931 -0.660 RESID 186 (L): C 175.746 175.746 176.074 -0.328 RESID 186 (L): CA 56.077 56.077 53.913 2.164 RESID 186 (L): CB 41.827 41.827 43.608 -1.780 RESID 186 (L): H 8.615 8.615 8.240 0.375 RESID 187 (F): N 127.401 127.401 118.777 8.624 RESID 187 (F): HA 4.390 4.390 4.628 -0.238 RESID 187 (F): C 173.366 173.366 174.977 -1.611 RESID 187 (F): CA 57.746 57.746 57.675 0.071 RESID 187 (F): CB 40.835 40.835 39.889 0.946 RESID 187 (F): H 8.798 8.798 8.526 0.272 RESID 188 (R): N 127.470 127.470 122.188 5.282 RESID 188 (R): HA 4.174 4.174 4.334 -0.160 RESID 188 (R): C 173.290 173.290 175.225 -1.935 RESID 188 (R): CA 55.338 55.338 56.066 -0.728 RESID 188 (R): CB 31.080 31.080 30.791 0.289 RESID 188 (R): H 8.019 8.019 7.821 0.198 RESID 189 (Q): N 124.578 124.578 121.939 2.639 RESID 189 (Q): HA 4.071 4.071 4.427 -0.356 RESID 189 (Q): C 173.819 173.819 175.770 -1.951 RESID 189 (Q): CA 55.784 55.784 54.921 0.863 RESID 189 (Q): CB 29.808 29.808 32.078 -2.270 RESID 189 (Q): H 8.174 8.174 8.272 -0.098 N HA C CA CB H RESID 4 (N): 2.631 0.085 -2.951 -1.571 0.375 0.052 RESID 5 (L): 3.469 0.033 -1.681 -1.409 0.096 0.460 RESID 6 (Q): 3.632 0.102 -2.965 -1.256 0.439 0.182 RESID 7 (R): 2.815 0.004 -1.799 -1.044 -0.363 0.040 RESID 8 (D): 2.042 -0.233 -1.795 -1.109 0.027 0.146 RESID 9 (A): 3.275 0.106 -0.123 -0.534 0.169 0.266 RESID 10 (I): 2.649 -0.218 -2.559 2.019 0.861 0.119 RESID 11 (A): 1.299 0.011 -0.583 -0.088 -0.180 -0.749 RESID 12 (A): 0.239 0.035 -0.538 -0.332 -0.610 -0.210 RESID 13 (A): 1.072 -0.409 -1.985 -0.535 -0.188 -0.058 RESID 14 (I): 5.552 -0.584 -1.430 0.747 0.193 0.010 RESID 15 (D): 0.265 0.087 -0.780 -0.217 -1.345 -1.001 RESID 16 (V): 2.053 -0.292 -0.392 0.056 -0.287 -0.866 RESID 17 (L): 1.059 0.467 2.939 -0.623 -1.071 0.396 RESID 18 (N): 5.819 0.083 -2.599 -0.009 -0.809 0.506 RESID 19 (E): 3.700 0.127 -3.135 -1.123 -1.139 -0.920 RESID 20 (E): -4.576 -0.122 -1.090 0.274 -1.650 -0.627 RESID 21 (R): -0.885 0.113 -0.332 -0.999 1.687 -0.968 RESID 22 (V): -0.112 -0.183 -1.209 0.863 -1.158 -0.705 RESID 23 (I): -5.990 -0.065 -1.416 0.331 0.505 -1.059 RESID 24 (A): 0.356 1.365 -1.022 -2.380 3.311 -0.198 RESID 25 (Y): -8.466 0.150 -4.487 -0.124 -5.883 -0.515 RESID 26 (P): ----- -0.807 -2.575 0.155 -2.184 ----- RESID 27 (T): -9.250 -0.559 -1.921 -0.574 -2.095 -1.610 RESID 28 (E): -0.097 ----- -1.256 5.471 -0.746 1.526 RESID 29 (A): 0.273 0.479 -0.369 0.394 2.049 1.679 RESID 30 (V): -10.760 0.535 1.259 -2.491 2.218 -0.249 RESID 31 (F): -1.207 -0.063 -2.909 -0.677 -0.155 0.762 RESID 32 (G): 4.635 ----- -0.504 -2.251 ----- 1.136 RESID 33 (V): -1.586 -0.105 -0.159 0.386 -0.924 -0.315 RESID 34 (G): 0.027 ----- -2.409 1.782 ----- -0.216 RESID 35 (C): -5.390 -0.090 -2.955 -1.113 0.859 -1.600 RESID 36 (D): 1.300 ----- -0.355 0.479 1.033 0.097 RESID 37 (P): ----- 0.318 -0.661 0.418 0.448 ----- RESID 38 (D): -3.831 0.416 -0.477 -0.625 1.732 -0.061 RESID 39 (S): 1.263 0.030 -2.773 -2.207 -3.713 -0.440 RESID 40 (E): 10.769 ----- -1.631 0.210 -0.910 -0.465 RESID 41 (T): 1.273 -0.528 -1.048 0.651 0.344 -0.158 RESID 42 (A): 3.635 -0.148 -1.790 0.331 1.034 0.410 RESID 43 (V): 0.418 0.277 -0.366 0.992 -0.493 0.821 RESID 44 (M): 0.770 0.300 0.912 -1.966 -2.903 0.472 RESID 45 (R): 3.500 0.021 -0.467 0.838 -0.243 -0.672 RESID 46 (L): 5.631 -0.175 -2.219 1.869 -0.601 0.589 RESID 47 (L): 2.888 -0.045 -0.034 0.704 -1.823 1.060 RESID 48 (E): 1.660 0.006 0.108 0.117 -0.503 0.356 RESID 49 (L): 5.941 -0.224 -1.333 0.980 0.358 0.144 RESID 50 (K): -2.607 -0.133 -3.017 -0.969 -1.234 -0.452 RESID 51 (Q): 3.827 0.584 -2.352 -0.259 -1.271 0.246 RESID 52 (R): 4.358 0.524 -2.628 -4.729 5.179 -0.331 RESID 53 (P): ----- -0.561 -0.249 -2.004 1.227 ----- RESID 54 (V): 5.278 1.060 -2.176 -2.511 0.415 0.878 RESID 55 (D): 0.347 -0.343 -2.324 -1.000 0.300 0.102 RESID 56 (K): 1.164 0.183 -1.211 2.472 -0.277 -0.941 RESID 57 (G): -0.373 ----- -3.268 -0.764 ----- -1.033 RESID 58 (L): 0.981 0.230 -2.791 -1.908 5.276 0.524 RESID 59 (I): 3.231 0.477 -0.018 -0.509 -6.449 -0.172 RESID 60 (L): -0.908 0.466 -1.837 -0.536 -0.791 -0.192 RESID 61 (I): 2.137 0.212 -2.508 0.071 1.364 0.970 RESID 62 (A): -5.206 0.221 -1.408 0.456 2.270 -0.687 RESID 63 (A): -4.626 -0.497 -0.458 0.612 1.422 -0.608 RESID 64 (N): -5.866 -0.479 -2.894 -0.085 0.096 -0.754 RESID 65 (Y): -0.205 -0.472 -1.406 -0.638 0.821 0.276 RESID 66 (E): 0.492 -0.589 0.094 0.879 -0.480 -0.404 RESID 67 (Q): 1.722 -0.419 -1.257 1.414 0.353 -0.130 RESID 68 (L): -4.093 -0.421 -2.327 -0.451 1.515 -0.926 RESID 69 (K): 0.037 ----- -3.376 1.603 -1.907 -0.960 RESID 70 (P): ----- -0.434 -0.536 1.837 -1.224 ----- RESID 71 (Y): -6.525 -0.510 -0.347 -0.362 0.607 0.365 RESID 72 (I): -4.292 0.764 -3.790 -0.140 0.937 -0.081 RESID 73 (D): -0.283 0.568 -3.004 -3.790 0.247 -0.369 RESID 74 (D): 7.171 0.558 3.236 -2.837 1.884 -0.345 RESID 75 (T): 2.036 -0.351 -1.062 1.711 0.841 0.532 RESID 76 (M): 1.782 0.070 -0.395 -0.110 -3.689 1.120 RESID 77 (L): 1.714 0.204 1.267 0.138 0.221 -0.255 RESID 78 (T): -1.495 -0.028 -0.097 0.211 0.630 1.248 RESID 79 (D): -1.162 -0.099 -0.565 0.512 -0.980 0.073 RESID 80 (V): 1.377 -0.055 0.042 0.184 -0.116 0.443 RESID 81 (Q): 3.662 -0.167 -0.073 -0.145 0.788 -0.447 RESID 82 (R): 1.403 -0.533 -3.010 1.966 0.902 0.638 RESID 83 (E): 0.063 0.063 -0.902 -0.305 -0.380 -0.182 RESID 84 (T): 1.016 -0.298 -2.247 -1.147 -0.099 -0.648 RESID 85 (I): 1.688 -1.203 -1.616 -0.838 -0.085 -1.284 RESID 86 (F): -2.922 -0.163 0.352 -1.353 -3.054 -0.291 RESID 87 (S): 0.457 0.026 -1.361 0.382 -0.511 -0.775 RESID 88 (R): 0.311 0.714 -1.900 -3.038 -0.833 -0.465 RESID 89 (W): 5.962 0.409 -0.450 -4.268 2.222 -0.076 RESID 90 (P): ----- -0.101 -1.158 -2.660 1.528 ----- RESID 91 (G): 7.827 ----- -1.508 1.815 ----- 1.624 RESID 92 (P): ----- 0.092 -1.372 -0.559 -3.520 ----- RESID 93 (V): 8.885 0.175 -2.280 2.551 -1.222 1.435 RESID 94 (T): 7.340 0.563 -1.408 -1.526 0.555 0.669 RESID 95 (F): 0.393 0.825 -0.815 -0.137 2.587 1.652 RESID 96 (V): 0.187 0.245 -0.356 -0.222 0.947 0.490 RESID 97 (F): 4.152 -0.058 -2.786 -0.216 1.953 0.984 RESID 98 (P): ----- -0.902 -3.072 1.256 1.051 ----- RESID 99 (A): -2.539 0.894 -3.209 -1.110 1.993 0.684 RESID 100 (P): ----- ----- -1.678 -3.176 1.068 ----- RESID 101 (A): 7.062 0.183 -1.676 0.515 1.439 0.405 RESID 102 (T): 21.312 -0.194 -0.549 -1.693 0.087 -1.060 RESID 103 (T): 9.912 0.035 -3.047 0.989 -0.548 0.211 RESID 104 (P): ----- ----- 1.189 0.076 -0.922 ----- RESID 105 (R): 8.648 0.339 0.879 -0.413 -1.258 1.222 RESID 106 (W): -4.153 -0.087 -3.310 0.962 -3.044 -0.718 RESID 107 (L): 4.912 0.270 -2.073 -3.417 5.406 -0.553 RESID 108 (T): -3.249 -0.423 3.088 0.783 -2.026 -0.275 RESID 109 (G): 3.013 ----- -0.155 -0.913 ----- 0.517 RESID 110 (R): 5.168 -0.251 -3.065 -0.563 -2.440 0.744 RESID 111 (F): 6.139 -0.153 -0.897 1.599 -0.713 -0.539 RESID 112 (D): 2.404 0.775 -0.343 -0.207 1.612 1.880 RESID 113 (S): 0.650 -0.115 -2.153 -0.862 0.849 -0.373 RESID 114 (L): 7.460 -0.301 -3.687 0.689 2.952 1.084 RESID 115 (A): 9.683 0.585 -2.416 -1.513 1.186 0.265 RESID 116 (V): -9.073 1.059 -0.093 -2.619 -0.856 1.144 RESID 117 (R): 2.969 0.028 -2.094 2.524 4.088 0.151 RESID 118 (V): ----- -1.370 -2.209 0.011 -4.562 ----- RESID 119 (T): 0.731 -0.279 -2.764 -1.260 -1.498 -1.202 RESID 120 (D): -5.338 -0.535 1.321 -2.107 0.118 -0.238 RESID 121 (H): 8.249 ----- 0.253 0.346 0.837 -0.011 RESID 122 (P): ----- -0.708 -4.200 3.300 -0.561 ----- RESID 123 (L): 3.658 0.043 -1.620 1.012 0.618 0.214 RESID 124 (V): 3.705 -0.526 -0.788 0.536 -0.143 -0.279 RESID 125 (V): 2.258 -0.478 -1.807 1.106 1.768 1.188 RESID 126 (A): -1.249 0.057 -0.426 0.201 -0.075 -0.811 RESID 127 (L): 4.424 -0.224 -1.995 0.766 0.475 0.942 RESID 128 (C): 0.512 -0.185 0.335 2.288 -0.005 0.187 RESID 129 (Q): 1.767 -0.195 -1.411 0.699 0.777 -0.115 RESID 130 (A): 0.262 -0.021 -1.686 0.010 0.672 0.041 RESID 131 (Y): 2.463 0.317 -0.771 -2.579 0.686 1.066 RESID 132 (G): 0.231 ----- -2.633 -0.560 ----- -0.065 RESID 133 (K): 1.993 -0.184 -4.672 1.401 -1.569 -0.057 RESID 134 (P): ----- 0.458 -4.101 -1.348 1.566 ----- RESID 135 (L): -6.281 -0.205 1.878 -0.680 -0.607 -0.160 RESID 136 (V): -1.268 0.084 0.207 1.596 0.300 -1.368 RESID 137 (S): 0.976 -0.171 -1.487 2.202 1.392 0.428 RESID 138 (T): 1.674 0.070 -2.185 -1.026 -2.248 -0.543 RESID 139 (S): ----- -0.271 -0.859 2.261 -0.143 ----- RESID 140 (A): -1.431 -0.161 -3.744 -0.353 -0.770 0.110 RESID 141 (N): 2.799 0.044 -0.662 1.351 -0.039 -0.405 RESID 142 (L): 4.099 -0.476 -0.401 -0.119 -4.114 0.009 RESID 143 (S): 3.496 -0.364 -0.182 0.096 -0.716 0.561 RESID 144 (G): 8.292 ----- -1.023 0.257 ----- 0.825 RESID 145 (L): -0.332 0.008 -2.326 0.705 -1.682 0.071 RESID 147 (P): ----- ----- -1.083 0.506 -0.221 ----- RESID 148 (C): 1.530 -0.049 -1.001 3.821 4.106 0.005 RESID 149 (R): -1.275 0.503 -1.324 -0.628 2.292 1.942 RESID 150 (T): 1.225 1.436 -1.916 -0.549 1.196 0.081 RESID 151 (V): 4.737 ----- -1.340 1.608 0.883 0.006 RESID 152 (D): 0.813 -0.059 0.116 0.635 -0.438 0.144 RESID 153 (E): 1.803 -0.046 -1.216 0.348 -0.003 -0.327 RESID 154 (V): 1.890 -0.110 -1.404 0.918 -0.809 -0.144 RESID 155 (R): 0.455 -0.626 -0.864 0.326 -0.224 0.440 RESID 156 (A): 0.682 -0.083 -1.587 0.197 -0.287 -0.465 RESID 157 (Q): 0.239 -0.292 -1.534 1.283 0.889 -0.893 RESID 158 (F): -3.814 -0.746 -0.760 0.197 -2.344 0.693 RESID 159 (G): 4.214 ----- -1.158 -0.254 ----- -0.270 RESID 160 (A): 0.609 -0.505 -0.996 0.455 -0.481 0.806 RESID 161 (A): 2.747 0.482 0.047 -1.455 0.866 -0.037 RESID 162 (F): 14.324 -0.470 -1.436 -1.246 1.331 -0.337 RESID 163 (P): ----- -0.252 -2.153 -0.577 -0.213 ----- RESID 164 (V): 11.864 0.562 -1.056 -0.381 -0.201 0.772 RESID 165 (V): 14.231 -0.147 -2.409 0.108 1.778 0.476 RESID 166 (P): ----- -0.097 -3.355 -1.068 -0.116 ----- RESID 167 (G): -3.278 ----- -2.372 -0.982 ----- -1.070 RESID 168 (E): 0.785 0.113 1.808 -1.378 0.202 0.135 RESID 169 (T): -3.241 -0.109 -2.290 0.562 0.338 0.318 RESID 170 (G): -4.115 ----- -1.031 0.268 ----- -0.358 RESID 171 (G): 1.526 ----- -1.202 1.297 ----- -0.299 RESID 172 (R): 0.266 -0.011 -1.831 0.257 -0.263 -0.128 RESID 173 (L): -1.887 0.167 -0.817 -0.555 0.590 0.009 RESID 174 (N): 3.319 0.605 -2.690 -2.177 3.286 -0.488 RESID 175 (P): ----- 0.751 -1.518 -1.004 0.175 ----- RESID 176 (S): 1.685 -0.534 0.097 1.614 -1.184 0.182 RESID 177 (E): 3.752 -0.102 -1.608 1.253 -1.839 -0.044 RESID 178 (I): 7.786 -0.197 -1.522 0.168 0.166 0.077 RESID 179 (R): 1.198 0.277 -1.516 0.528 0.919 0.203 RESID 180 (D): 2.803 -0.245 -0.603 -0.161 2.811 -0.072 RESID 181 (A): 1.719 -0.688 -2.880 0.649 -0.350 0.183 RESID 182 (L): -3.614 -0.182 -0.815 -0.916 -0.375 0.280 RESID 183 (T): -3.626 -0.023 -0.469 -0.794 0.754 -0.077 RESID 184 (G): 1.345 ----- -1.262 0.493 ----- -0.203 RESID 185 (E): 5.373 -0.401 -0.055 -0.481 -0.832 0.313 RESID 186 (L): 3.884 -0.660 -0.328 2.164 -1.780 0.375 RESID 187 (F): 8.624 -0.238 -1.611 0.071 0.946 0.272 RESID 188 (R): 5.282 -0.160 -1.935 -0.728 0.289 0.198 RESID 189 (Q): 2.639 -0.356 -1.951 0.863 -2.270 -0.098 DATA CS_STAT_INFO N RMS: 4.687 ppm Count: 168 Average Difference: -1.599 +/- 4.419 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 186 Average Difference: 0.013 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.886 ppm Count: 186 Average Difference: 1.335 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 186 Average Difference: 0.102 +/- 1.427 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 174 Average Difference: -0.032 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 168 Average Difference: -0.040 +/- 0.682 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.502 0.121 RESID 3 (N): C 174.127 174.127 176.663 -2.536 RESID 3 (N): CA 53.199 53.199 55.608 -2.409 RESID 3 (N): CB 38.892 38.892 38.328 0.564 RESID 4 (N): N 121.054 121.054 118.353 2.701 RESID 4 (N): HA 4.636 4.636 4.574 0.062 RESID 4 (N): C 173.961 173.961 177.174 -3.213 RESID 4 (N): CA 54.075 54.075 55.874 -1.800 RESID 4 (N): CB 38.287 38.287 37.740 0.547 RESID 4 (N): H 8.567 8.567 8.577 -0.010 RESID 5 (L): N 123.529 123.529 121.468 2.061 RESID 5 (L): HA 4.151 4.151 4.062 0.089 RESID 5 (L): C 177.157 177.157 178.646 -1.489 RESID 5 (L): CA 56.708 56.708 58.251 -1.543 RESID 5 (L): CB 41.788 41.788 41.429 0.359 RESID 5 (L): H 8.084 8.084 8.144 -0.060 RESID 6 (Q): N 122.323 122.323 117.851 4.472 RESID 6 (Q): HA 4.062 4.062 4.008 0.054 RESID 6 (Q): C 175.439 175.439 178.765 -3.326 RESID 6 (Q): CA 57.994 57.994 58.833 -0.839 RESID 6 (Q): CB 28.954 28.954 28.226 0.728 RESID 6 (Q): H 8.310 8.310 7.937 0.373 RESID 7 (R): N 122.314 122.314 120.690 1.624 RESID 7 (R): HA 4.023 4.023 4.026 -0.003 RESID 7 (R): C 177.094 177.094 178.534 -1.440 RESID 7 (R): CA 58.748 58.748 59.631 -0.883 RESID 7 (R): CB 29.783 29.783 30.217 -0.434 RESID 7 (R): H 8.164 8.164 8.159 0.005 RESID 8 (D): N 122.398 122.398 120.048 2.350 RESID 8 (D): HA 4.420 4.420 4.546 -0.126 RESID 8 (D): C 176.645 176.645 178.574 -1.929 RESID 8 (D): CA 56.286 56.286 57.465 -1.179 RESID 8 (D): CB 40.228 40.228 40.258 -0.030 RESID 8 (D): H 8.330 8.330 8.411 -0.081 RESID 9 (A): N 126.091 126.091 122.634 3.457 RESID 9 (A): HA 4.161 4.161 4.035 0.126 RESID 9 (A): C 179.393 179.393 179.615 -0.222 RESID 9 (A): CA 54.876 54.876 55.418 -0.542 RESID 9 (A): CB 18.839 18.839 18.751 0.088 RESID 9 (A): H 8.191 8.191 7.947 0.244 RESID 10 (I): N 121.817 121.817 119.293 2.524 RESID 10 (I): HA 3.525 3.525 3.663 -0.138 RESID 10 (I): C 175.414 175.414 177.885 -2.471 RESID 10 (I): CA 64.916 64.916 65.371 -0.455 RESID 10 (I): CB 37.411 37.411 37.921 -0.510 RESID 10 (I): H 8.177 8.177 8.095 0.082 RESID 11 (A): N 123.770 123.770 121.988 1.782 RESID 11 (A): HA 3.946 3.946 3.965 -0.019 RESID 11 (A): C 178.972 178.972 179.467 -0.495 RESID 11 (A): CA 55.432 55.432 55.333 0.099 RESID 11 (A): CB 17.861 17.861 17.944 -0.083 RESID 11 (A): H 7.906 7.906 8.642 -0.736 RESID 12 (A): N 120.766 120.766 120.618 0.148 RESID 12 (A): HA 4.081 4.081 4.026 0.055 RESID 12 (A): C 178.989 178.989 179.387 -0.398 RESID 12 (A): CA 54.654 54.654 54.975 -0.321 RESID 12 (A): CB 17.682 17.682 18.241 -0.560 RESID 12 (A): H 7.922 7.922 8.161 -0.239 RESID 13 (A): N 123.093 123.093 122.278 0.815 RESID 13 (A): HA 3.783 3.783 4.013 -0.230 RESID 13 (A): C 177.735 177.735 179.538 -1.803 RESID 13 (A): CA 54.752 54.752 55.239 -0.486 RESID 13 (A): CB 18.359 18.359 18.840 -0.481 RESID 13 (A): H 7.793 7.793 7.693 0.100 RESID 14 (I): N 120.835 120.835 114.202 6.633 RESID 14 (I): HA 3.094 3.094 3.769 -0.675 RESID 14 (I): C 176.036 176.036 177.495 -1.459 RESID 14 (I): CA 65.331 65.331 64.394 0.937 RESID 14 (I): CB 37.710 37.710 37.457 0.253 RESID 14 (I): H 8.101 8.101 8.014 0.087 RESID 15 (D): N 121.557 121.557 121.765 -0.208 RESID 15 (D): HA 4.379 4.379 4.332 0.047 RESID 15 (D): C 177.414 177.414 178.182 -0.768 RESID 15 (D): CA 57.885 57.885 58.117 -0.233 RESID 15 (D): CB 39.705 39.705 40.985 -1.280 RESID 15 (D): H 7.456 7.456 8.245 -0.789 RESID 16 (V): N 121.544 121.544 120.284 1.260 RESID 16 (V): HA 3.454 3.454 3.659 -0.205 RESID 16 (V): C 178.087 178.087 178.359 -0.272 RESID 16 (V): CA 66.500 66.500 66.281 0.218 RESID 16 (V): CB 31.134 31.134 31.768 -0.634 RESID 16 (V): H 7.146 7.146 7.878 -0.732 RESID 17 (L): N 123.377 123.377 121.858 1.519 RESID 17 (L): HA 4.511 4.511 4.139 0.372 RESID 17 (L): C 181.580 181.580 178.314 3.266 RESID 17 (L): CA 57.454 57.454 58.232 -0.778 RESID 17 (L): CB 40.991 40.991 41.274 -0.283 RESID 17 (L): H 8.503 8.503 8.027 0.476 RESID 18 (N): N 121.118 121.118 115.606 5.512 RESID 18 (N): HA 4.723 4.723 4.610 0.113 RESID 18 (N): C 174.689 174.689 177.299 -2.610 RESID 18 (N): CA 54.922 54.922 55.113 -0.191 RESID 18 (N): CB 38.039 38.039 38.880 -0.841 RESID 18 (N): H 8.773 8.773 8.331 0.442 RESID 19 (E): N 122.095 122.095 118.362 3.733 RESID 19 (E): HA 4.414 4.414 4.295 0.119 RESID 19 (E): C 173.511 173.511 176.588 -3.077 RESID 19 (E): CA 56.045 56.045 57.166 -1.121 RESID 19 (E): CB 29.558 29.558 30.735 -1.177 RESID 19 (E): H 7.585 7.585 8.481 -0.896 RESID 20 (E): N 112.784 112.784 117.210 -4.426 RESID 20 (E): HA 3.921 3.921 4.011 -0.090 RESID 20 (E): C 173.674 173.674 175.135 -1.461 RESID 20 (E): CA 57.588 57.588 57.133 0.455 RESID 20 (E): CB 26.401 26.401 27.657 -1.256 RESID 20 (E): H 7.981 7.981 8.656 -0.675 RESID 21 (R): N 117.844 117.844 119.420 -1.576 RESID 21 (R): HA 4.602 4.602 4.532 0.070 RESID 21 (R): C 172.958 172.958 173.243 -0.285 RESID 21 (R): CA 54.453 54.453 55.578 -1.125 RESID 21 (R): CB 33.313 33.313 31.500 1.813 RESID 21 (R): H 6.939 6.939 7.763 -0.824 RESID 22 (V): N 119.997 119.997 120.522 -0.525 RESID 22 (V): HA 4.358 4.358 4.825 -0.467 RESID 22 (V): C 173.302 173.302 174.548 -1.246 RESID 22 (V): CA 61.144 61.144 59.541 1.603 RESID 22 (V): CB 33.697 33.697 34.388 -0.691 RESID 22 (V): H 7.306 7.306 8.047 -0.741 RESID 23 (I): N 116.971 116.971 122.471 -5.500 RESID 23 (I): HA 4.782 4.782 4.815 -0.033 RESID 23 (I): C 172.762 172.762 174.053 -1.291 RESID 23 (I): CA 58.765 58.765 58.651 0.114 RESID 23 (I): CB 42.618 42.618 41.985 0.633 RESID 23 (I): H 8.115 8.115 8.788 -0.673 RESID 24 (A): N 123.094 123.094 123.369 -0.275 RESID 24 (A): HA 5.851 5.851 4.343 1.508 RESID 24 (A): C 175.197 175.197 176.366 -1.169 RESID 24 (A): CA 49.902 49.902 52.652 -2.750 RESID 24 (A): CB 22.442 22.442 19.051 3.391 RESID 24 (A): H 8.439 8.439 8.700 -0.261 RESID 25 (Y): N 117.844 117.844 125.448 -7.604 RESID 25 (Y): HA 5.044 5.044 4.939 0.105 RESID 25 (Y): C 168.534 168.534 172.786 -4.252 RESID 25 (Y): CA 54.646 54.646 54.426 0.220 RESID 25 (Y): CB 36.141 36.141 41.268 -5.127 RESID 25 (Y): H 8.491 8.491 8.557 -0.066 RESID 26 (P): HA 3.588 3.588 4.322 -0.734 RESID 26 (P): C 172.404 172.404 175.097 -2.693 RESID 26 (P): CA 62.435 62.435 62.358 0.077 RESID 26 (P): CB 30.815 30.815 32.907 -2.092 RESID 27 (T): N 106.959 106.959 114.570 -7.611 RESID 27 (T): HA 3.892 3.892 4.450 -0.558 RESID 27 (T): C 172.016 172.016 174.539 -2.523 RESID 27 (T): CA 60.004 60.004 60.580 -0.576 RESID 27 (T): CB 69.546 69.546 71.972 -2.426 RESID 27 (T): H 6.124 6.124 7.782 -1.658 RESID 28 (E): N 122.315 122.315 123.436 -1.121 RESID 28 (E): C 174.617 174.617 175.702 -1.085 RESID 28 (E): CA 62.740 62.740 57.168 5.572 RESID 28 (E): CB 28.441 28.441 28.929 -0.488 RESID 28 (E): H 10.237 10.237 8.668 1.569 RESID 29 (A): N 119.826 119.826 120.107 -0.281 RESID 29 (A): HA 4.820 4.820 4.426 0.394 RESID 29 (A): C 175.465 175.465 175.660 -0.195 RESID 29 (A): CA 52.585 52.585 52.345 0.240 RESID 29 (A): CB 22.223 22.223 19.973 2.250 RESID 29 (A): H 8.934 8.934 7.383 1.551 RESID 30 (V): N 109.492 109.492 120.809 -11.317 RESID 30 (V): HA 4.793 4.793 4.419 0.374 RESID 30 (V): C 175.765 175.765 174.524 1.241 RESID 30 (V): CA 58.590 58.590 59.765 -1.175 RESID 30 (V): CB 35.927 35.927 34.171 1.756 RESID 30 (V): H 7.409 7.409 7.819 -0.410 RESID 31 (F): N 124.493 124.493 125.884 -1.391 RESID 31 (F): HA 4.250 4.250 4.333 -0.083 RESID 31 (F): C 173.267 173.267 174.940 -1.673 RESID 31 (F): CA 59.713 59.713 58.623 1.090 RESID 31 (F): CB 39.198 39.198 38.889 0.309 RESID 31 (F): H 9.269 9.269 8.735 0.534 RESID 32 (G): N 111.549 111.549 108.071 3.478 RESID 32 (G): C 171.892 171.892 172.523 -0.631 RESID 32 (G): CA 42.889 42.889 45.242 -2.353 RESID 32 (G): H 9.239 9.239 7.850 1.389 RESID 33 (V): N 112.436 112.436 114.475 -2.039 RESID 33 (V): HA 5.368 5.368 5.394 -0.026 RESID 33 (V): C 173.984 173.984 174.239 -0.255 RESID 33 (V): CA 58.888 58.888 58.797 0.091 RESID 33 (V): CB 34.559 34.559 35.317 -0.758 RESID 33 (V): H 8.642 8.642 8.815 -0.173 RESID 34 (G): N 106.139 106.139 105.652 0.487 RESID 34 (G): C 169.405 169.405 172.122 -2.717 RESID 34 (G): CA 46.446 46.446 44.516 1.930 RESID 34 (G): H 8.770 8.770 8.721 0.049 RESID 35 (C): N 111.171 111.171 116.559 -5.388 RESID 35 (C): HA 4.732 4.732 4.717 0.015 RESID 35 (C): C 169.522 169.522 172.551 -3.029 RESID 35 (C): CA 55.449 55.449 56.589 -1.139 RESID 35 (C): CB 31.276 31.276 30.154 1.122 RESID 35 (C): H 6.970 6.970 8.620 -1.650 RESID 36 (D): N 122.294 122.294 121.515 0.779 RESID 36 (D): C 173.912 173.912 175.388 -1.476 RESID 36 (D): CA 51.711 51.711 51.820 -0.109 RESID 36 (D): CB 42.608 42.608 40.160 2.448 RESID 36 (D): H 8.649 8.649 8.738 -0.089 RESID 37 (P): HA 4.448 4.448 4.169 0.279 RESID 37 (P): C 175.124 175.124 177.282 -2.158 RESID 37 (P): CA 64.167 64.167 65.002 -0.835 RESID 37 (P): CB 32.747 32.747 32.022 0.725 RESID 38 (D): N 115.438 115.438 119.107 -3.669 RESID 38 (D): HA 4.875 4.875 4.723 0.152 RESID 38 (D): C 174.513 174.513 174.723 -0.210 RESID 38 (D): CA 54.803 54.803 54.221 0.582 RESID 38 (D): CB 41.797 41.797 39.152 2.645 RESID 38 (D): H 8.264 8.264 8.786 -0.522 RESID 39 (S): N 116.126 116.126 115.674 0.452 RESID 39 (S): HA 4.644 4.644 4.709 -0.065 RESID 39 (S): C 171.643 171.643 174.344 -2.701 RESID 39 (S): CA 55.128 55.128 57.720 -2.592 RESID 39 (S): CB 62.124 62.124 66.124 -4.000 RESID 39 (S): H 7.183 7.183 8.000 -0.817 RESID 40 (E): N 133.762 133.762 124.475 9.287 RESID 40 (E): C 176.461 176.461 178.004 -1.543 RESID 40 (E): CA 59.315 59.315 59.347 -0.032 RESID 40 (E): CB 28.593 28.593 29.182 -0.589 RESID 40 (E): H 8.418 8.418 8.870 -0.452 RESID 41 (T): N 115.160 115.160 114.442 0.718 RESID 41 (T): HA 3.485 3.485 4.054 -0.569 RESID 41 (T): C 174.834 174.834 176.116 -1.282 RESID 41 (T): CA 66.112 66.112 65.315 0.797 RESID 41 (T): CB 68.691 68.691 68.283 0.408 RESID 41 (T): H 7.809 7.809 8.213 -0.404 RESID 42 (A): N 127.352 127.352 123.751 3.601 RESID 42 (A): HA 3.811 3.811 4.011 -0.200 RESID 42 (A): C 177.238 177.238 179.437 -2.199 RESID 42 (A): CA 55.584 55.584 55.262 0.322 RESID 42 (A): CB 19.041 19.041 17.985 1.056 RESID 42 (A): H 8.513 8.513 7.672 0.841 RESID 43 (V): N 119.488 119.488 119.119 0.369 RESID 43 (V): HA 3.947 3.947 3.664 0.283 RESID 43 (V): C 177.114 177.114 177.602 -0.488 RESID 43 (V): CA 66.748 66.748 65.967 0.781 RESID 43 (V): CB 30.928 30.928 31.890 -0.962 RESID 43 (V): H 8.072 8.072 7.326 0.746 RESID 44 (M): N 119.188 119.188 118.363 0.825 RESID 44 (M): HA 4.343 4.343 3.992 0.351 RESID 44 (M): C 179.321 179.321 178.324 0.997 RESID 44 (M): CA 57.535 57.535 59.534 -1.999 RESID 44 (M): CB 29.601 29.601 32.383 -2.782 RESID 44 (M): H 8.632 8.632 7.902 0.730 RESID 45 (R): N 123.343 123.343 120.279 3.064 RESID 45 (R): HA 4.085 4.085 3.939 0.146 RESID 45 (R): C 178.077 178.077 178.366 -0.289 RESID 45 (R): CA 59.984 59.984 59.565 0.419 RESID 45 (R): CB 29.426 29.426 30.049 -0.623 RESID 45 (R): H 7.895 7.895 8.422 -0.527 RESID 46 (L): N 126.501 126.501 120.481 6.020 RESID 46 (L): HA 3.878 3.878 4.050 -0.172 RESID 46 (L): C 176.844 176.844 179.041 -2.197 RESID 46 (L): CA 59.415 59.415 57.706 1.709 RESID 46 (L): CB 41.523 41.523 42.175 -0.652 RESID 46 (L): H 8.337 8.337 8.074 0.263 RESID 47 (L): N 121.230 121.230 117.629 3.601 RESID 47 (L): HA 3.872 3.872 4.009 -0.137 RESID 47 (L): C 178.703 178.703 178.451 0.252 RESID 47 (L): CA 58.419 58.419 57.225 1.194 RESID 47 (L): CB 39.694 39.694 41.775 -2.081 RESID 47 (L): H 9.058 9.058 8.253 0.805 RESID 48 (E): N 121.525 121.525 120.252 1.273 RESID 48 (E): HA 4.068 4.068 4.085 -0.017 RESID 48 (E): C 178.367 178.367 178.227 0.140 RESID 48 (E): CA 59.087 59.087 58.995 0.092 RESID 48 (E): CB 29.436 29.436 29.979 -0.543 RESID 48 (E): H 8.227 8.227 7.968 0.259 RESID 49 (L): N 123.333 123.333 117.552 5.781 RESID 49 (L): HA 4.116 4.116 4.328 -0.212 RESID 49 (L): C 177.466 177.466 178.696 -1.230 RESID 49 (L): CA 57.929 57.929 57.029 0.900 RESID 49 (L): CB 42.643 42.643 42.230 0.414 RESID 49 (L): H 7.939 7.939 7.785 0.154 RESID 50 (K): N 114.639 114.639 117.095 -2.456 RESID 50 (K): HA 4.051 4.051 4.235 -0.184 RESID 50 (K): C 173.967 173.967 176.834 -2.867 RESID 50 (K): CA 55.960 55.960 56.872 -0.912 RESID 50 (K): CB 31.615 31.615 32.908 -1.294 RESID 50 (K): H 7.746 7.746 7.629 0.117 RESID 51 (Q): N 120.082 120.082 116.014 4.068 RESID 51 (Q): HA 4.579 4.579 3.968 0.611 RESID 51 (Q): C 173.267 173.267 175.451 -2.184 RESID 51 (Q): CA 56.828 56.828 57.001 -0.173 RESID 51 (Q): CB 26.439 26.439 27.001 -0.562 RESID 51 (Q): H 8.057 8.057 7.887 0.170 RESID 52 (R): N 123.269 123.269 118.340 4.929 RESID 52 (R): HA 4.951 4.951 4.403 0.548 RESID 52 (R): C 172.109 172.109 174.564 -2.455 RESID 52 (R): CA 52.358 52.358 56.859 -4.501 RESID 52 (R): CB 34.449 34.449 29.637 4.811 RESID 52 (R): H 8.146 8.146 8.408 -0.262 RESID 53 (P): HA 3.942 3.942 4.508 -0.566 RESID 53 (P): C 177.456 177.456 177.664 -0.208 RESID 53 (P): CA 62.416 62.416 64.465 -2.049 RESID 53 (P): CB 32.547 32.547 31.443 1.104 RESID 54 (V): N 125.681 125.681 120.537 5.144 RESID 54 (V): HA 4.732 4.732 3.611 1.121 RESID 54 (V): C 174.627 174.627 176.799 -2.172 RESID 54 (V): CA 63.252 63.252 65.999 -2.747 RESID 54 (V): CB 32.246 32.246 31.953 0.293 RESID 54 (V): H 8.871 8.871 7.848 1.023 RESID 55 (D): N 117.827 117.827 117.220 0.607 RESID 55 (D): HA 4.257 4.257 4.621 -0.364 RESID 55 (D): C 176.255 176.255 178.360 -2.105 RESID 55 (D): CA 55.477 55.477 56.416 -0.939 RESID 55 (D): CB 41.176 41.176 40.785 0.391 RESID 55 (D): H 8.063 8.063 8.057 0.006 RESID 56 (K): N 119.330 119.330 118.862 0.468 RESID 56 (K): HA 4.261 4.261 4.123 0.138 RESID 56 (K): C 176.149 176.149 177.108 -0.959 RESID 56 (K): CA 59.494 59.494 57.101 2.393 RESID 56 (K): CB 32.755 32.755 32.921 -0.166 RESID 56 (K): H 7.071 7.071 8.135 -1.064 RESID 57 (G): N 107.729 107.729 108.520 -0.791 RESID 57 (G): C 170.742 170.742 174.166 -3.424 RESID 57 (G): CA 43.946 43.946 44.840 -0.894 RESID 57 (G): H 7.078 7.078 7.962 -0.884 RESID 58 (L): N 121.988 121.988 120.914 1.074 RESID 58 (L): HA 4.798 4.798 4.586 0.212 RESID 58 (L): C 173.446 173.446 176.179 -2.733 RESID 58 (L): CA 53.591 53.591 55.447 -1.856 RESID 58 (L): CB 47.742 47.742 42.491 5.251 RESID 58 (L): H 8.558 8.558 8.020 0.538 RESID 59 (I): N 121.051 121.051 117.763 3.288 RESID 59 (I): HA 4.754 4.754 4.506 0.248 RESID 59 (I): C 175.134 175.134 175.239 -0.105 RESID 59 (I): CA 59.809 59.809 60.356 -0.548 RESID 59 (I): CB 33.350 33.350 39.573 -6.223 RESID 59 (I): H 7.588 7.588 7.767 -0.179 RESID 60 (L): N 123.383 123.383 124.456 -1.073 RESID 60 (L): HA 5.149 5.149 4.692 0.457 RESID 60 (L): C 173.283 173.283 175.033 -1.750 RESID 60 (L): CA 53.068 53.068 53.588 -0.520 RESID 60 (L): CB 44.011 44.011 45.087 -1.076 RESID 60 (L): H 8.085 8.085 8.033 0.052 RESID 61 (I): N 124.485 124.485 122.494 1.991 RESID 61 (I): HA 5.325 5.325 5.161 0.164 RESID 61 (I): C 171.260 171.260 173.750 -2.490 RESID 61 (I): CA 58.623 58.623 58.523 0.100 RESID 61 (I): CB 43.049 43.049 41.962 1.087 RESID 61 (I): H 9.220 9.220 8.371 0.849 RESID 62 (A): N 125.122 125.122 130.349 -5.227 RESID 62 (A): HA 5.169 5.169 4.816 0.353 RESID 62 (A): C 174.244 174.244 175.653 -1.409 RESID 62 (A): CA 50.801 50.801 50.159 0.642 RESID 62 (A): CB 24.610 24.610 21.791 2.819 RESID 62 (A): H 8.150 8.150 9.091 -0.941 RESID 63 (A): N 118.365 118.365 121.585 -3.220 RESID 63 (A): HA 4.133 4.133 4.924 -0.791 RESID 63 (A): C 175.974 175.974 176.581 -0.607 RESID 63 (A): CA 52.642 52.642 51.924 0.718 RESID 63 (A): CB 21.447 21.447 20.421 1.026 RESID 63 (A): H 7.854 7.854 8.621 -0.767 RESID 64 (N): N 109.697 109.697 115.637 -5.940 RESID 64 (N): HA 4.410 4.410 4.958 -0.548 RESID 64 (N): C 172.472 172.472 175.332 -2.860 RESID 64 (N): CA 52.031 52.031 52.123 -0.092 RESID 64 (N): CB 39.882 39.882 39.950 -0.068 RESID 64 (N): H 7.219 7.219 7.971 -0.752 RESID 65 (Y): N 122.161 122.161 122.278 -0.117 RESID 65 (Y): HA 3.796 3.796 4.225 -0.429 RESID 65 (Y): C 175.528 175.528 176.899 -1.371 RESID 65 (Y): CA 60.665 60.665 61.302 -0.637 RESID 65 (Y): CB 39.017 39.017 38.206 0.811 RESID 65 (Y): H 9.144 9.144 8.972 0.172 RESID 66 (E): N 119.993 119.993 117.988 2.005 RESID 66 (E): HA 3.550 3.550 4.124 -0.574 RESID 66 (E): C 177.870 177.870 177.746 0.124 RESID 66 (E): CA 60.267 60.267 59.360 0.907 RESID 66 (E): CB 28.180 28.180 28.735 -0.555 RESID 66 (E): H 8.524 8.524 8.602 -0.078 RESID 67 (Q): N 116.225 116.225 114.035 2.190 RESID 67 (Q): HA 3.968 3.968 4.418 -0.450 RESID 67 (Q): C 175.787 175.787 176.800 -1.013 RESID 67 (Q): CA 58.235 58.235 56.576 1.659 RESID 67 (Q): CB 29.709 29.709 29.311 0.398 RESID 67 (Q): H 7.584 7.584 7.670 -0.086 RESID 68 (L): N 116.389 116.389 119.932 -3.543 RESID 68 (L): HA 4.039 4.039 4.421 -0.382 RESID 68 (L): C 175.857 175.857 178.199 -2.342 RESID 68 (L): CA 55.366 55.366 55.449 -0.083 RESID 68 (L): CB 43.215 43.215 41.724 1.491 RESID 68 (L): H 7.078 7.078 7.878 -0.800 RESID 69 (K): N 120.060 120.060 120.204 -0.144 RESID 69 (K): C 172.917 172.917 175.414 -2.497 RESID 69 (K): CA 60.864 60.864 59.916 0.948 RESID 69 (K): CB 30.362 30.362 32.243 -1.881 RESID 69 (K): H 7.033 7.033 8.009 -0.976 RESID 70 (P): HA 4.057 4.057 4.509 -0.452 RESID 70 (P): C 175.731 175.731 176.495 -0.764 RESID 70 (P): CA 64.923 64.923 63.282 1.641 RESID 70 (P): CB 31.155 31.155 32.292 -1.137 RESID 71 (Y): N 113.647 113.647 118.958 -5.311 RESID 71 (Y): HA 3.981 3.981 4.532 -0.551 RESID 71 (Y): C 173.808 173.808 173.988 -0.180 RESID 71 (Y): CA 58.761 58.761 58.998 -0.237 RESID 71 (Y): CB 39.992 39.992 39.468 0.524 RESID 71 (Y): H 7.980 7.980 7.661 0.319 RESID 72 (I): N 111.832 111.832 116.576 -4.744 RESID 72 (I): HA 4.841 4.841 4.283 0.558 RESID 72 (I): C 171.643 171.643 174.654 -3.011 RESID 72 (I): CA 59.436 59.436 59.116 0.320 RESID 72 (I): CB 42.196 42.196 41.659 0.537 RESID 72 (I): H 7.229 7.229 7.284 -0.055 RESID 73 (D): N 120.903 120.903 121.315 -0.412 RESID 73 (D): HA 4.941 4.941 4.508 0.433 RESID 73 (D): C 173.021 173.021 176.195 -3.174 RESID 73 (D): CA 52.141 52.141 53.615 -1.474 RESID 73 (D): CB 41.300 41.300 41.438 -0.138 RESID 73 (D): H 8.401 8.401 8.653 -0.252 RESID 74 (D): N 123.004 123.004 119.163 3.841 RESID 74 (D): HA 4.879 4.879 4.622 0.257 RESID 74 (D): C 178.709 178.709 176.836 1.873 RESID 74 (D): CA 52.365 52.365 54.540 -2.175 RESID 74 (D): CB 41.747 41.747 40.425 1.322 RESID 74 (D): H 8.182 8.182 8.706 -0.524 RESID 75 (T): N 113.964 113.964 113.535 0.429 RESID 75 (T): HA 3.906 3.906 4.201 -0.295 RESID 75 (T): C 174.512 174.512 175.866 -1.354 RESID 75 (T): CA 65.218 65.218 64.686 0.532 RESID 75 (T): CB 69.754 69.754 69.022 0.732 RESID 75 (T): H 8.637 8.637 7.912 0.725 RESID 76 (M): N 120.492 120.492 117.256 3.236 RESID 76 (M): HA 4.557 4.557 4.581 -0.024 RESID 76 (M): C 174.751 174.751 176.175 -1.424 RESID 76 (M): CA 56.146 56.146 56.003 0.143 RESID 76 (M): CB 29.031 29.031 32.969 -3.938 RESID 76 (M): H 8.885 8.885 7.754 1.131 RESID 77 (L): N 123.094 123.094 122.597 0.497 RESID 77 (L): HA 4.526 4.526 4.336 0.190 RESID 77 (L): C 176.658 176.658 175.465 1.193 RESID 77 (L): CA 55.023 55.023 55.346 -0.323 RESID 77 (L): CB 42.544 42.544 42.607 -0.063 RESID 77 (L): H 7.255 7.255 7.562 -0.307 RESID 78 (T): N 115.997 115.997 117.722 -1.725 RESID 78 (T): HA 4.448 4.448 4.483 -0.035 RESID 78 (T): C 174.164 174.164 173.966 0.198 RESID 78 (T): CA 60.000 60.000 60.248 -0.248 RESID 78 (T): CB 71.404 71.404 70.992 0.412 RESID 78 (T): H 9.051 9.051 7.807 1.244 RESID 79 (D): N 122.460 122.460 123.701 -1.241 RESID 79 (D): HA 4.196 4.196 4.367 -0.171 RESID 79 (D): C 177.459 177.459 178.121 -0.662 RESID 79 (D): CA 58.036 58.036 57.596 0.440 RESID 79 (D): CB 39.497 39.497 40.586 -1.089 RESID 79 (D): H 8.851 8.851 8.726 0.125 RESID 80 (V): N 120.745 120.745 119.785 0.960 RESID 80 (V): HA 3.729 3.729 3.703 0.026 RESID 80 (V): C 177.490 177.490 177.559 -0.069 RESID 80 (V): CA 65.525 65.525 65.275 0.250 RESID 80 (V): CB 31.835 31.835 31.795 0.040 RESID 80 (V): H 7.901 7.901 7.413 0.488 RESID 81 (Q): N 122.889 122.889 119.462 3.427 RESID 81 (Q): HA 3.883 3.883 4.069 -0.186 RESID 81 (Q): C 178.087 178.087 178.317 -0.230 RESID 81 (Q): CA 58.704 58.704 58.910 -0.206 RESID 81 (Q): CB 28.913 28.913 28.186 0.727 RESID 81 (Q): H 7.496 7.496 8.008 -0.512 RESID 82 (R): N 120.341 120.341 118.960 1.381 RESID 82 (R): HA 3.386 3.386 3.963 -0.577 RESID 82 (R): C 175.551 175.551 178.587 -3.036 RESID 82 (R): CA 60.338 60.338 58.346 1.992 RESID 82 (R): CB 29.903 29.903 29.117 0.786 RESID 82 (R): H 8.353 8.353 7.668 0.685 RESID 83 (E): N 119.915 119.915 119.863 0.052 RESID 83 (E): HA 4.100 4.100 4.045 0.055 RESID 83 (E): C 178.015 178.015 178.945 -0.930 RESID 83 (E): CA 59.418 59.418 59.676 -0.258 RESID 83 (E): CB 29.038 29.038 29.458 -0.420 RESID 83 (E): H 8.048 8.048 8.214 -0.166 RESID 84 (T): N 117.730 117.730 116.326 1.404 RESID 84 (T): HA 3.716 3.716 3.995 -0.279 RESID 84 (T): C 174.492 174.492 176.868 -2.376 RESID 84 (T): CA 66.232 66.232 67.218 -0.986 RESID 84 (T): CB 68.511 68.511 68.724 -0.213 RESID 84 (T): H 7.671 7.671 8.210 -0.539 RESID 85 (I): N 124.588 124.588 121.897 2.691 RESID 85 (I): HA 2.742 2.742 3.810 -1.068 RESID 85 (I): C 175.612 175.612 176.837 -1.225 RESID 85 (I): CA 63.623 63.623 64.501 -0.878 RESID 85 (I): CB 38.017 38.017 37.958 0.059 RESID 85 (I): H 6.983 6.983 8.107 -1.124 RESID 86 (F): N 116.293 116.293 119.360 -3.067 RESID 86 (F): HA 4.204 4.204 4.448 -0.244 RESID 86 (F): C 177.062 177.062 176.499 0.563 RESID 86 (F): CA 59.315 59.315 60.276 -0.962 RESID 86 (F): CB 36.873 36.873 39.958 -3.085 RESID 86 (F): H 8.145 8.145 8.197 -0.052 RESID 87 (S): N 114.633 114.633 113.155 1.478 RESID 87 (S): HA 4.390 4.390 4.345 0.045 RESID 87 (S): C 174.046 174.046 174.403 -0.357 RESID 87 (S): CA 60.671 60.671 59.999 0.672 RESID 87 (S): CB 63.237 63.237 64.056 -0.819 RESID 87 (S): H 7.833 7.833 8.374 -0.541 RESID 88 (R): N 121.555 121.555 121.807 -0.252 RESID 88 (R): HA 4.465 4.465 3.865 0.600 RESID 88 (R): C 173.240 173.240 174.476 -1.236 RESID 88 (R): CA 55.084 55.084 54.328 0.756 RESID 88 (R): CB 30.441 30.441 29.683 0.758 RESID 88 (R): H 7.616 7.616 7.767 -0.151 RESID 89 (W): N 120.876 120.876 122.492 -1.616 RESID 89 (W): HA 5.433 5.433 4.447 0.986 RESID 89 (W): C 173.605 173.605 174.358 -0.753 RESID 89 (W): CA 51.065 51.065 55.538 -4.473 RESID 89 (W): CB 33.355 33.355 26.890 6.465 RESID 89 (W): H 7.608 7.608 7.836 -0.228 RESID 90 (P): HA 4.485 4.485 4.438 0.047 RESID 90 (P): C 175.311 175.311 176.925 -1.614 RESID 90 (P): CA 61.694 61.694 64.117 -2.423 RESID 90 (P): CB 34.413 34.413 32.840 1.573 RESID 91 (G): N 114.281 114.281 107.109 7.172 RESID 91 (G): C 171.114 171.114 173.388 -2.274 RESID 91 (G): CA 46.487 46.487 44.531 1.956 RESID 91 (G): H 9.473 9.473 8.055 1.418 RESID 92 (P): HA 4.527 4.527 4.241 0.286 RESID 92 (P): C 173.803 173.803 177.350 -3.547 RESID 92 (P): CA 63.037 63.037 64.413 -1.376 RESID 92 (P): CB 29.092 29.092 32.223 -3.131 RESID 93 (V): N 125.784 125.784 115.690 10.094 RESID 93 (V): HA 4.258 4.258 3.805 0.453 RESID 93 (V): C 171.889 171.889 175.016 -3.127 RESID 93 (V): CA 62.170 62.170 61.574 0.596 RESID 93 (V): CB 34.234 34.234 32.899 1.335 RESID 93 (V): H 8.807 8.807 7.601 1.206 RESID 94 (T): N 129.210 129.210 123.354 5.856 RESID 94 (T): HA 4.978 4.978 4.683 0.295 RESID 94 (T): C 171.973 171.973 173.316 -1.343 RESID 94 (T): CA 60.880 60.880 62.686 -1.806 RESID 94 (T): CB 69.782 69.782 69.855 -0.073 RESID 94 (T): H 8.902 8.902 8.626 0.276 RESID 95 (F): N 125.763 125.763 126.217 -0.454 RESID 95 (F): HA 5.570 5.570 4.908 0.662 RESID 95 (F): C 174.118 174.118 175.294 -1.176 RESID 95 (F): CA 56.558 56.558 56.603 -0.045 RESID 95 (F): CB 44.415 44.415 42.542 1.873 RESID 95 (F): H 9.750 9.750 8.353 1.397 RESID 96 (V): N 122.662 122.662 123.112 -0.450 RESID 96 (V): HA 4.527 4.527 4.286 0.241 RESID 96 (V): C 174.794 174.794 175.275 -0.481 RESID 96 (V): CA 62.134 62.134 62.461 -0.327 RESID 96 (V): CB 32.127 32.127 30.795 1.332 RESID 96 (V): H 8.896 8.896 8.503 0.393 RESID 97 (F): N 132.248 132.248 128.919 3.329 RESID 97 (F): HA 4.857 4.857 4.804 0.053 RESID 97 (F): C 171.456 171.456 174.421 -2.965 RESID 97 (F): CA 55.502 55.502 56.471 -0.969 RESID 97 (F): CB 42.120 42.120 40.565 1.555 RESID 97 (F): H 9.319 9.319 8.518 0.801 RESID 98 (P): HA 3.884 3.884 4.695 -0.811 RESID 98 (P): C 172.793 172.793 175.973 -3.180 RESID 98 (P): CA 63.497 63.497 62.257 1.240 RESID 98 (P): CB 32.208 32.208 31.082 1.126 RESID 99 (A): N 126.126 126.126 128.860 -2.734 RESID 99 (A): HA 5.181 5.181 4.093 1.088 RESID 99 (A): C 173.850 173.850 176.400 -2.550 RESID 99 (A): CA 48.477 48.477 50.110 -1.633 RESID 99 (A): CB 20.123 20.123 18.547 1.576 RESID 99 (A): H 8.243 8.243 7.988 0.255 RESID 100 (P): C 175.808 175.808 176.627 -0.819 RESID 100 (P): CA 61.719 61.719 62.175 -0.456 RESID 100 (P): CB 33.022 33.022 32.635 0.388 RESID 101 (A): N 123.863 123.863 121.573 2.290 RESID 101 (A): HA 4.009 4.009 4.269 -0.260 RESID 101 (A): C 176.502 176.502 178.762 -2.260 RESID 101 (A): CA 54.332 54.332 54.557 -0.225 RESID 101 (A): CB 18.247 18.247 18.203 0.044 RESID 101 (A): H 8.817 8.817 8.488 0.329 RESID 102 (T): N 135.451 135.451 108.397 27.054 RESID 102 (T): HA 3.883 3.883 4.044 -0.161 RESID 102 (T): C 174.834 174.834 175.380 -0.546 RESID 102 (T): CA 61.910 61.910 63.657 -1.747 RESID 102 (T): CB 68.732 68.732 68.350 0.382 RESID 102 (T): H 6.937 6.937 7.863 -0.926 RESID 103 (T): N 125.315 125.315 117.582 7.733 RESID 103 (T): HA 4.283 4.283 4.148 0.135 RESID 103 (T): C 170.368 170.368 173.899 -3.531 RESID 103 (T): CA 62.058 62.058 61.204 0.854 RESID 103 (T): CB 68.276 68.276 68.744 -0.468 RESID 103 (T): H 7.700 7.700 7.452 0.248 RESID 104 (P): C 176.665 176.665 176.331 0.334 RESID 104 (P): CA 62.856 62.856 64.167 -1.311 RESID 104 (P): CB 30.340 30.340 31.501 -1.161 RESID 105 (R): N 123.437 123.437 113.510 9.927 RESID 105 (R): HA 4.698 4.698 4.288 0.410 RESID 105 (R): C 177.178 177.178 176.212 0.966 RESID 105 (R): CA 55.813 55.813 56.934 -1.121 RESID 105 (R): CB 30.248 30.248 30.474 -0.226 RESID 105 (R): H 8.871 8.871 7.451 1.420 RESID 106 (W): N 115.137 115.137 120.177 -5.040 RESID 106 (W): HA 4.473 4.473 4.746 -0.273 RESID 106 (W): C 173.869 173.869 176.574 -2.705 RESID 106 (W): CA 58.917 58.917 57.678 1.239 RESID 106 (W): CB 25.124 25.124 28.784 -3.660 RESID 106 (W): H 6.556 6.556 7.553 -0.997 RESID 107 (L): N 119.252 119.252 111.483 7.769 RESID 107 (L): HA 4.663 4.663 4.590 0.073 RESID 107 (L): C 175.213 175.213 176.647 -1.434 RESID 107 (L): CA 53.023 53.023 56.752 -3.729 RESID 107 (L): CB 45.941 45.941 41.932 4.009 RESID 107 (L): H 7.048 7.048 7.573 -0.525 RESID 108 (T): N 106.849 106.849 110.857 -4.008 RESID 108 (T): HA 4.240 4.240 4.662 -0.422 RESID 108 (T): C 178.353 178.353 175.037 3.316 RESID 108 (T): CA 63.325 63.325 62.946 0.379 RESID 108 (T): CB 69.149 69.149 72.221 -3.072 RESID 108 (T): H 7.240 7.240 7.388 -0.148 RESID 109 (G): N 113.488 113.488 110.207 3.281 RESID 109 (G): C 174.689 174.689 173.772 0.917 RESID 109 (G): CA 46.182 46.182 46.602 -0.420 RESID 109 (G): H 8.415 8.415 8.615 -0.200 RESID 110 (R): N 124.617 124.617 117.192 7.425 RESID 110 (R): HA 4.258 4.258 4.408 -0.150 RESID 110 (R): C 173.194 173.194 174.493 -1.299 RESID 110 (R): CA 56.244 56.244 56.295 -0.051 RESID 110 (R): CB 29.134 29.134 31.489 -2.356 RESID 110 (R): H 8.609 8.609 7.991 0.618 RESID 111 (F): N 122.359 122.359 118.150 4.209 RESID 111 (F): HA 4.569 4.569 4.803 -0.234 RESID 111 (F): C 173.290 173.290 175.772 -2.482 RESID 111 (F): CA 57.377 57.377 56.375 1.002 RESID 111 (F): CB 40.943 40.943 40.820 0.123 RESID 111 (F): H 7.214 7.214 7.858 -0.644 RESID 112 (D): N 123.218 123.218 123.029 0.189 RESID 112 (D): HA 5.128 5.128 4.838 0.290 RESID 112 (D): C 173.995 173.995 174.808 -0.813 RESID 112 (D): CA 52.968 52.968 54.175 -1.207 RESID 112 (D): CB 39.898 39.898 39.055 0.843 RESID 112 (D): H 8.633 8.633 8.738 -0.105 RESID 113 (S): N 113.789 113.789 113.300 0.489 RESID 113 (S): HA 5.201 5.201 5.403 -0.202 RESID 113 (S): C 170.482 170.482 173.007 -2.525 RESID 113 (S): CA 56.655 56.655 57.374 -0.719 RESID 113 (S): CB 66.545 66.545 65.718 0.827 RESID 113 (S): H 7.334 7.334 7.712 -0.378 RESID 114 (L): N 123.585 123.585 115.596 7.989 RESID 114 (L): HA 4.607 4.607 4.819 -0.212 RESID 114 (L): C 172.006 172.006 174.886 -2.880 RESID 114 (L): CA 54.393 54.393 55.036 -0.643 RESID 114 (L): CB 47.897 47.897 44.902 2.995 RESID 114 (L): H 9.596 9.596 8.797 0.799 RESID 115 (A): N 134.098 134.098 123.737 10.361 RESID 115 (A): HA 5.040 5.040 4.664 0.376 RESID 115 (A): C 174.244 174.244 176.264 -2.020 RESID 115 (A): CA 50.771 50.771 52.533 -1.762 RESID 115 (A): CB 20.440 20.440 19.071 1.369 RESID 115 (A): H 8.710 8.710 8.818 -0.108 RESID 116 (V): N 114.917 114.917 123.236 -8.319 RESID 116 (V): HA 5.804 5.804 4.881 0.923 RESID 116 (V): C 173.384 173.384 173.508 -0.124 RESID 116 (V): CA 58.466 58.466 60.078 -1.612 RESID 116 (V): CB 35.919 35.919 36.438 -0.519 RESID 116 (V): H 9.200 9.200 8.192 1.008 RESID 117 (R): N 123.415 123.415 121.868 1.547 RESID 117 (R): HA 4.957 4.957 4.733 0.224 RESID 117 (R): C 171.643 171.643 173.620 -1.977 RESID 117 (R): CA 57.332 57.332 55.020 2.312 RESID 117 (R): CB 37.434 37.434 34.781 2.653 RESID 117 (R): H 8.914 8.914 8.874 0.040 RESID 118 (V): HA 3.768 3.768 5.136 -1.368 RESID 118 (V): C 172.451 172.451 175.284 -2.833 RESID 118 (V): CA 60.850 60.850 60.906 -0.056 RESID 118 (V): CB 30.634 30.634 34.091 -3.457 RESID 119 (T): N 119.817 119.817 120.901 -1.084 RESID 119 (T): HA 4.445 4.445 4.747 -0.302 RESID 119 (T): C 169.695 169.695 172.636 -2.941 RESID 119 (T): CA 60.303 60.303 59.612 0.691 RESID 119 (T): CB 69.547 69.547 70.369 -0.822 RESID 119 (T): H 7.220 7.220 8.901 -1.681 RESID 120 (D): N 123.103 123.103 124.459 -1.356 RESID 120 (D): HA 4.430 4.430 4.939 -0.509 RESID 120 (D): C 176.222 176.222 174.370 1.852 RESID 120 (D): CA 51.852 51.852 54.309 -2.457 RESID 120 (D): CB 41.222 41.222 40.654 0.568 RESID 120 (D): H 8.543 8.543 8.739 -0.196 RESID 121 (H): N 130.229 130.229 119.198 11.031 RESID 121 (H): C 173.663 173.663 173.375 0.288 RESID 121 (H): CA 56.695 56.695 56.237 0.458 RESID 121 (H): CB 31.574 31.574 30.205 1.369 RESID 121 (H): H 8.748 8.748 8.340 0.408 RESID 122 (P): HA 3.819 3.819 4.645 -0.826 RESID 122 (P): C 173.058 173.058 177.284 -4.226 RESID 122 (P): CA 65.226 65.226 61.672 3.554 RESID 122 (P): CB 32.133 32.133 32.971 -0.838 RESID 123 (L): N 123.630 123.630 120.139 3.491 RESID 123 (L): HA 4.275 4.275 4.223 0.052 RESID 123 (L): C 176.924 176.924 178.204 -1.280 RESID 123 (L): CA 57.006 57.006 55.697 1.309 RESID 123 (L): CB 42.237 42.237 41.823 0.414 RESID 123 (L): H 8.740 8.740 8.465 0.275 RESID 124 (V): N 121.948 121.948 118.568 3.380 RESID 124 (V): HA 3.185 3.185 3.737 -0.552 RESID 124 (V): C 176.687 176.687 177.761 -1.074 RESID 124 (V): CA 66.715 66.715 65.954 0.761 RESID 124 (V): CB 31.223 31.223 31.122 0.101 RESID 124 (V): H 7.485 7.485 7.843 -0.358 RESID 125 (V): N 120.958 120.958 118.452 2.506 RESID 125 (V): HA 3.130 3.130 3.662 -0.532 RESID 125 (V): C 175.870 175.870 177.357 -1.487 RESID 125 (V): CA 67.653 67.653 66.770 0.883 RESID 125 (V): CB 31.800 31.800 30.282 1.518 RESID 125 (V): H 8.539 8.539 7.411 1.128 RESID 126 (A): N 121.912 121.912 122.281 -0.369 RESID 126 (A): HA 3.986 3.986 3.943 0.043 RESID 126 (A): C 179.476 179.476 179.827 -0.351 RESID 126 (A): CA 55.299 55.299 54.966 0.333 RESID 126 (A): CB 18.011 18.011 18.241 -0.230 RESID 126 (A): H 7.445 7.445 8.272 -0.827 RESID 127 (L): N 123.493 123.493 119.362 4.131 RESID 127 (L): HA 3.956 3.956 4.198 -0.242 RESID 127 (L): C 176.544 176.544 178.678 -2.134 RESID 127 (L): CA 58.538 58.538 57.213 1.325 RESID 127 (L): CB 42.361 42.361 41.873 0.488 RESID 127 (L): H 8.669 8.669 7.799 0.870 RESID 128 (C): N 118.765 118.765 118.203 0.562 RESID 128 (C): HA 4.196 4.196 4.319 -0.123 RESID 128 (C): C 177.798 177.798 177.268 0.530 RESID 128 (C): CA 65.208 65.208 63.128 2.080 RESID 128 (C): CB 26.945 26.945 27.577 -0.632 RESID 128 (C): H 9.001 9.001 8.834 0.167 RESID 129 (Q): N 122.609 122.609 120.730 1.879 RESID 129 (Q): HA 3.804 3.804 3.985 -0.181 RESID 129 (Q): C 176.678 176.678 177.955 -1.277 RESID 129 (Q): CA 59.381 59.381 58.716 0.665 RESID 129 (Q): CB 28.109 28.109 27.305 0.804 RESID 129 (Q): H 8.853 8.853 8.975 -0.122 RESID 130 (A): N 122.827 122.827 122.397 0.430 RESID 130 (A): HA 4.057 4.057 4.097 -0.040 RESID 130 (A): C 177.984 177.984 179.662 -1.678 RESID 130 (A): CA 54.528 54.528 54.497 0.031 RESID 130 (A): CB 18.767 18.767 18.137 0.630 RESID 130 (A): H 7.779 7.779 7.717 0.062 RESID 131 (Y): N 120.835 120.835 119.978 0.857 RESID 131 (Y): HA 4.449 4.449 4.238 0.211 RESID 131 (Y): C 175.445 175.445 177.241 -1.796 RESID 131 (Y): CA 57.732 57.732 59.949 -2.217 RESID 131 (Y): CB 39.526 39.526 39.174 0.352 RESID 131 (Y): H 8.961 8.961 7.919 1.042 RESID 132 (G): N 105.241 105.241 104.510 0.731 RESID 132 (G): C 171.502 171.502 173.999 -2.497 RESID 132 (G): CA 44.783 44.783 45.155 -0.372 RESID 132 (G): H 8.031 8.031 8.248 -0.217 RESID 133 (K): N 120.840 120.840 118.700 2.140 RESID 133 (K): HA 4.594 4.594 4.785 -0.191 RESID 133 (K): C 169.249 169.249 174.049 -4.800 RESID 133 (K): CA 54.472 54.472 53.186 1.286 RESID 133 (K): CB 33.454 33.454 35.056 -1.602 RESID 133 (K): H 7.577 7.577 7.605 -0.028 RESID 134 (P): HA 4.733 4.733 4.330 0.403 RESID 134 (P): C 171.449 171.449 175.578 -4.129 RESID 134 (P): CA 62.111 62.111 63.556 -1.444 RESID 134 (P): CB 33.825 33.825 32.324 1.501 RESID 135 (L): N 113.273 113.273 119.924 -6.651 RESID 135 (L): HA 4.799 4.799 5.076 -0.277 RESID 135 (L): C 177.456 177.456 175.782 1.674 RESID 135 (L): CA 52.729 52.729 53.200 -0.471 RESID 135 (L): CB 45.694 45.694 46.218 -0.524 RESID 135 (L): H 8.047 8.047 8.372 -0.325 RESID 136 (V): N 121.108 121.108 122.467 -1.359 RESID 136 (V): HA 4.373 4.373 4.078 0.295 RESID 136 (V): C 174.541 174.541 174.198 0.343 RESID 136 (V): CA 63.623 63.623 62.293 1.330 RESID 136 (V): CB 32.755 32.755 32.428 0.327 RESID 136 (V): H 7.445 7.445 8.590 -1.145 RESID 137 (S): N 122.661 122.661 122.208 0.453 RESID 137 (S): HA 4.884 4.884 4.771 0.113 RESID 137 (S): C 172.078 172.078 173.741 -1.663 RESID 137 (S): CA 58.578 58.578 56.484 2.094 RESID 137 (S): CB 66.225 66.225 64.255 1.970 RESID 137 (S): H 8.949 8.949 8.547 0.402 RESID 138 (T): N 123.977 123.977 122.451 1.526 RESID 138 (T): HA 4.732 4.732 4.610 0.122 RESID 138 (T): C 171.239 171.239 173.721 -2.482 RESID 138 (T): CA 59.571 59.571 60.543 -0.972 RESID 138 (T): CB 69.570 69.570 71.957 -2.387 RESID 138 (T): H 8.361 8.361 8.933 -0.572 RESID 139 (S): HA 4.097 4.097 4.322 -0.225 RESID 139 (S): C 174.145 174.145 174.718 -0.573 RESID 139 (S): CA 60.310 60.310 59.270 1.040 RESID 139 (S): CB 63.580 63.580 63.660 -0.080 RESID 140 (A): N 127.002 127.002 127.659 -0.657 RESID 140 (A): HA 4.292 4.292 4.371 -0.079 RESID 140 (A): C 171.873 171.873 175.833 -3.960 RESID 140 (A): CA 51.170 51.170 52.067 -0.897 RESID 140 (A): CB 17.031 17.031 17.874 -0.843 RESID 140 (A): H 8.890 8.890 8.801 0.089 RESID 141 (N): N 122.123 122.123 119.939 2.184 RESID 141 (N): HA 4.977 4.977 4.982 -0.005 RESID 141 (N): C 173.216 173.216 173.265 -0.049 RESID 141 (N): CA 53.779 53.779 52.578 1.201 RESID 141 (N): CB 40.556 40.556 40.504 0.052 RESID 141 (N): H 7.493 7.493 8.051 -0.558 RESID 142 (L): N 123.208 123.208 119.096 4.112 RESID 142 (L): HA 4.275 4.275 4.755 -0.480 RESID 142 (L): C 176.482 176.482 177.273 -0.791 RESID 142 (L): CA 53.429 53.429 53.468 -0.039 RESID 142 (L): CB 41.651 41.651 45.676 -4.025 RESID 142 (L): H 8.213 8.213 8.182 0.031 RESID 143 (S): N 117.319 117.319 114.267 3.052 RESID 143 (S): HA 3.992 3.992 4.339 -0.347 RESID 143 (S): C 175.186 175.186 175.512 -0.326 RESID 143 (S): CA 60.151 60.151 60.381 -0.230 RESID 143 (S): CB 62.682 62.682 63.325 -0.643 RESID 143 (S): H 8.935 8.935 8.417 0.518 RESID 144 (G): N 116.524 116.524 106.821 9.703 RESID 144 (G): C 172.244 172.244 173.352 -1.108 RESID 144 (G): CA 45.389 45.389 44.973 0.416 RESID 144 (G): H 8.898 8.898 8.189 0.709 RESID 145 (L): N 124.304 124.304 123.498 0.806 RESID 145 (L): HA 4.782 4.782 4.706 0.076 RESID 145 (L): C 172.917 172.917 174.822 -1.905 RESID 145 (L): CA 52.557 52.557 52.715 -0.158 RESID 145 (L): CB 40.319 40.319 43.565 -3.245 RESID 145 (L): H 7.930 7.930 7.682 0.248 RESID 147 (P): C 175.700 175.700 175.616 0.084 RESID 147 (P): CA 62.617 62.617 62.610 0.007 RESID 147 (P): CB 32.576 32.576 33.590 -1.014 RESID 148 (C): N 122.919 122.919 120.039 2.880 RESID 148 (C): HA 4.473 4.473 4.793 -0.320 RESID 148 (C): C 174.213 174.213 174.955 -0.742 RESID 148 (C): CA 60.338 60.338 56.242 4.096 RESID 148 (C): CB 31.176 31.176 28.260 2.916 RESID 148 (C): H 8.380 8.380 8.424 -0.044 RESID 149 (R): N 123.553 123.553 122.676 0.877 RESID 149 (R): HA 4.468 4.468 2.321 2.147 RESID 149 (R): C 173.394 173.394 174.544 -1.150 RESID 149 (R): CA 57.222 57.222 57.322 -0.100 RESID 149 (R): CB 32.420 32.420 30.026 2.394 RESID 149 (R): H 9.767 9.767 8.151 1.616 RESID 150 (T): N 108.055 108.055 106.045 2.010 RESID 150 (T): HA 4.905 4.905 4.429 0.476 RESID 150 (T): C 172.896 172.896 174.759 -1.863 RESID 150 (T): CA 58.419 58.419 58.848 -0.429 RESID 150 (T): CB 73.440 73.440 72.776 0.664 RESID 150 (T): H 7.056 7.056 6.898 0.158 RESID 151 (V): N 122.603 122.603 117.900 4.703 RESID 151 (V): C 175.607 175.607 176.749 -1.142 RESID 151 (V): CA 66.251 66.251 64.764 1.487 RESID 151 (V): CB 31.676 31.676 30.881 0.795 RESID 151 (V): H 8.697 8.697 8.839 -0.142 RESID 152 (D): N 120.304 120.304 119.881 0.423 RESID 152 (D): HA 4.208 4.208 4.313 -0.105 RESID 152 (D): C 178.056 178.056 178.177 -0.121 RESID 152 (D): CA 57.609 57.609 57.580 0.029 RESID 152 (D): CB 40.096 40.096 40.193 -0.097 RESID 152 (D): H 8.060 8.060 8.101 -0.041 RESID 153 (E): N 122.287 122.287 120.455 1.832 RESID 153 (E): HA 3.974 3.974 4.069 -0.095 RESID 153 (E): C 177.497 177.497 178.798 -1.301 RESID 153 (E): CA 59.610 59.610 58.926 0.684 RESID 153 (E): CB 29.286 29.286 29.435 -0.149 RESID 153 (E): H 7.752 7.752 8.138 -0.386 RESID 154 (V): N 121.854 121.854 120.545 1.309 RESID 154 (V): HA 3.917 3.917 3.699 0.218 RESID 154 (V): C 176.989 176.989 177.820 -0.831 RESID 154 (V): CA 66.407 66.407 66.010 0.397 RESID 154 (V): CB 30.880 30.880 31.404 -0.523 RESID 154 (V): H 7.534 7.534 7.718 -0.184 RESID 155 (R): N 120.258 120.258 120.175 0.083 RESID 155 (R): HA 3.806 3.806 4.300 -0.494 RESID 155 (R): C 177.648 177.648 178.521 -0.873 RESID 155 (R): CA 58.904 58.904 59.264 -0.360 RESID 155 (R): CB 29.825 29.825 29.846 -0.021 RESID 155 (R): H 8.180 8.180 7.904 0.276 RESID 156 (A): N 123.373 123.373 121.230 2.143 RESID 156 (A): HA 3.998 3.998 4.176 -0.178 RESID 156 (A): C 177.874 177.874 179.584 -1.710 RESID 156 (A): CA 54.785 54.785 54.066 0.719 RESID 156 (A): CB 18.125 18.125 18.277 -0.152 RESID 156 (A): H 7.762 7.762 7.966 -0.204 RESID 157 (Q): N 117.053 117.053 117.019 0.034 RESID 157 (Q): HA 3.898 3.898 4.290 -0.392 RESID 157 (Q): C 175.684 175.684 176.925 -1.241 RESID 157 (Q): CA 59.242 59.242 58.065 1.177 RESID 157 (Q): CB 30.256 30.256 29.938 0.318 RESID 157 (Q): H 7.542 7.542 8.118 -0.576 RESID 158 (F): N 115.624 115.624 116.943 -1.319 RESID 158 (F): HA 4.007 4.007 4.644 -0.637 RESID 158 (F): C 174.990 174.990 175.395 -0.405 RESID 158 (F): CA 58.835 58.835 58.350 0.485 RESID 158 (F): CB 38.720 38.720 40.811 -2.091 RESID 158 (F): H 8.819 8.819 8.375 0.444 RESID 159 (G): N 111.409 111.409 108.371 3.038 RESID 159 (G): C 173.290 173.290 174.476 -1.186 RESID 159 (G): CA 44.494 44.494 44.993 -0.499 RESID 159 (G): H 7.449 7.449 7.565 -0.116 RESID 160 (A): N 124.308 124.308 123.268 1.040 RESID 160 (A): HA 3.801 3.801 4.304 -0.503 RESID 160 (A): C 177.072 177.072 178.309 -1.237 RESID 160 (A): CA 55.117 55.117 54.456 0.661 RESID 160 (A): CB 18.583 18.583 19.270 -0.687 RESID 160 (A): H 8.404 8.404 7.736 0.668 RESID 161 (A): N 119.400 119.400 118.144 1.256 RESID 161 (A): HA 4.386 4.386 4.026 0.360 RESID 161 (A): C 176.067 176.067 176.469 -0.402 RESID 161 (A): CA 51.133 51.133 53.017 -1.884 RESID 161 (A): CB 18.726 18.726 18.219 0.507 RESID 161 (A): H 8.386 8.386 8.631 -0.245 RESID 162 (F): N 127.462 127.462 114.476 12.986 RESID 162 (F): HA 4.360 4.360 4.637 -0.277 RESID 162 (F): C 172.700 172.700 174.680 -1.980 RESID 162 (F): CA 57.939 57.939 59.159 -1.220 RESID 162 (F): CB 40.230 40.230 39.034 1.196 RESID 162 (F): H 7.581 7.581 8.001 -0.420 RESID 163 (P): HA 4.335 4.335 4.575 -0.240 RESID 163 (P): C 173.089 173.089 174.897 -1.808 RESID 163 (P): CA 63.211 63.211 63.504 -0.293 RESID 163 (P): CB 31.047 31.047 30.655 0.392 RESID 164 (V): N 124.556 124.556 111.456 13.100 RESID 164 (V): HA 4.954 4.954 4.387 0.567 RESID 164 (V): C 173.228 173.228 174.195 -0.967 RESID 164 (V): CA 58.672 58.672 58.787 -0.115 RESID 164 (V): CB 35.060 35.060 35.529 -0.469 RESID 164 (V): H 8.047 8.047 7.217 0.830 RESID 165 (V): N 132.621 132.621 118.591 14.030 RESID 165 (V): HA 4.383 4.383 4.489 -0.106 RESID 165 (V): C 171.674 171.674 173.938 -2.264 RESID 165 (V): CA 59.631 59.631 59.343 0.288 RESID 165 (V): CB 32.569 32.569 30.561 2.008 RESID 165 (V): H 8.854 8.854 8.448 0.406 RESID 166 (P): HA 4.116 4.116 4.185 -0.069 RESID 166 (P): C 174.005 174.005 177.084 -3.079 RESID 166 (P): CA 62.670 62.670 63.813 -1.143 RESID 166 (P): CB 32.127 32.127 32.289 -0.162 RESID 167 (G): N 106.326 106.326 110.413 -4.087 RESID 167 (G): C 170.058 170.058 172.450 -2.392 RESID 167 (G): CA 44.270 44.270 44.748 -0.478 RESID 167 (G): H 7.099 7.099 7.887 -0.788 RESID 168 (E): N 119.375 119.375 118.896 0.479 RESID 168 (E): HA 4.939 4.939 4.706 0.233 RESID 168 (E): C 176.492 176.492 174.540 1.952 RESID 168 (E): CA 54.669 54.669 56.212 -1.544 RESID 168 (E): CB 32.544 32.544 31.875 0.669 RESID 168 (E): H 8.534 8.534 8.400 0.134 RESID 169 (T): N 113.112 113.112 117.563 -4.451 RESID 169 (T): HA 4.436 4.436 4.552 -0.116 RESID 169 (T): C 173.498 173.498 175.434 -1.936 RESID 169 (T): CA 61.481 61.481 61.176 0.305 RESID 169 (T): CB 70.152 70.152 70.109 0.043 RESID 169 (T): H 8.724 8.724 8.439 0.285 RESID 170 (G): N 108.019 108.019 109.684 -1.665 RESID 170 (G): C 173.724 173.724 174.560 -0.836 RESID 170 (G): CA 46.089 46.089 45.556 0.533 RESID 170 (G): H 8.407 8.407 8.414 -0.007 RESID 171 (G): N 108.426 108.426 107.825 0.601 RESID 171 (G): C 173.321 173.321 175.405 -2.084 RESID 171 (G): CA 45.900 45.900 44.937 0.964 RESID 171 (G): H 7.918 7.918 8.428 -0.510 RESID 172 (R): N 121.603 121.603 118.538 3.065 RESID 172 (R): HA 4.282 4.282 4.057 0.225 RESID 172 (R): C 175.010 175.010 176.602 -1.592 RESID 172 (R): CA 56.194 56.194 57.756 -1.562 RESID 172 (R): CB 30.604 30.604 30.294 0.310 RESID 172 (R): H 8.005 8.005 8.381 -0.376 RESID 173 (L): N 123.359 123.359 119.025 4.334 RESID 173 (L): HA 4.197 4.197 4.297 -0.100 RESID 173 (L): C 175.601 175.601 176.555 -0.954 RESID 173 (L): CA 56.128 56.128 54.957 1.171 RESID 173 (L): CB 42.844 42.844 42.199 0.645 RESID 173 (L): H 8.458 8.458 7.668 0.790 RESID 174 (N): N 118.703 118.703 115.181 3.522 RESID 174 (N): HA 5.082 5.082 4.465 0.617 RESID 174 (N): C 170.928 170.928 173.646 -2.718 RESID 174 (N): CA 51.065 51.065 53.321 -2.256 RESID 174 (N): CB 39.723 39.723 37.253 2.470 RESID 174 (N): H 7.920 7.920 8.438 -0.518 RESID 175 (P): HA 5.107 5.107 4.254 0.853 RESID 175 (P): C 174.798 174.798 176.452 -1.654 RESID 175 (P): CA 62.540 62.540 64.004 -1.464 RESID 175 (P): CB 32.325 32.325 32.127 0.198 RESID 176 (S): N 119.226 119.226 112.102 7.124 RESID 176 (S): HA 4.107 4.107 4.540 -0.433 RESID 176 (S): C 173.269 173.269 173.800 -0.531 RESID 176 (S): CA 59.755 59.755 57.503 2.252 RESID 176 (S): CB 64.075 64.075 65.214 -1.139 RESID 176 (S): H 8.429 8.429 7.486 0.943 RESID 177 (E): N 127.233 127.233 122.835 4.398 RESID 177 (E): HA 4.527 4.527 4.397 0.130 RESID 177 (E): C 172.752 172.752 175.902 -3.150 RESID 177 (E): CA 56.133 56.133 57.181 -1.048 RESID 177 (E): CB 31.251 31.251 30.608 0.643 RESID 177 (E): H 8.075 8.075 8.588 -0.513 RESID 178 (I): N 124.536 124.536 121.406 3.130 RESID 178 (I): HA 4.773 4.773 4.416 0.357 RESID 178 (I): C 174.097 174.097 175.211 -1.114 RESID 178 (I): CA 60.257 60.257 61.066 -0.809 RESID 178 (I): CB 39.202 39.202 38.546 0.656 RESID 178 (I): H 8.388 8.388 7.829 0.559 RESID 179 (R): N 127.001 127.001 127.425 -0.424 RESID 179 (R): HA 4.888 4.888 4.742 0.146 RESID 179 (R): C 173.066 173.066 174.211 -1.145 RESID 179 (R): CA 53.857 53.857 53.547 0.310 RESID 179 (R): CB 35.040 35.040 34.798 0.242 RESID 179 (R): H 8.859 8.859 8.426 0.433 RESID 180 (D): N 123.986 123.986 120.635 3.351 RESID 180 (D): HA 4.450 4.450 4.832 -0.382 RESID 180 (D): C 176.171 176.171 176.406 -0.235 RESID 180 (D): CA 54.502 54.502 54.212 0.291 RESID 180 (D): CB 43.459 43.459 40.699 2.760 RESID 180 (D): H 8.727 8.727 8.824 -0.097 RESID 181 (A): N 130.994 130.994 127.840 3.154 RESID 181 (A): HA 3.517 3.517 3.934 -0.417 RESID 181 (A): C 175.373 175.373 178.023 -2.650 RESID 181 (A): CA 55.196 55.196 54.101 1.095 RESID 181 (A): CB 18.266 18.266 18.259 0.007 RESID 181 (A): H 8.741 8.741 8.478 0.263 RESID 182 (L): N 114.377 114.377 117.221 -2.844 RESID 182 (L): HA 4.019 4.019 4.053 -0.034 RESID 182 (L): C 178.118 178.118 178.685 -0.567 RESID 182 (L): CA 56.586 56.586 56.998 -0.412 RESID 182 (L): CB 41.092 41.092 41.306 -0.214 RESID 182 (L): H 8.324 8.324 7.950 0.374 RESID 183 (T): N 107.179 107.179 110.128 -2.949 RESID 183 (T): HA 4.397 4.397 4.334 0.063 RESID 183 (T): C 175.103 175.103 175.963 -0.860 RESID 183 (T): CA 61.290 61.290 62.223 -0.933 RESID 183 (T): CB 71.039 71.039 70.687 0.352 RESID 183 (T): H 7.582 7.582 7.574 0.008 RESID 184 (G): N 112.846 112.846 112.193 0.653 RESID 184 (G): C 172.192 172.192 174.530 -2.338 RESID 184 (G): CA 45.794 45.794 45.642 0.152 RESID 184 (G): H 8.382 8.382 8.269 0.113 RESID 185 (E): N 122.081 122.081 119.032 3.049 RESID 185 (E): HA 4.180 4.180 4.239 -0.059 RESID 185 (E): C 174.503 174.503 177.037 -2.534 RESID 185 (E): CA 55.488 55.488 56.579 -1.091 RESID 185 (E): CB 31.102 31.102 30.003 1.099 RESID 185 (E): H 7.937 7.937 7.678 0.259 RESID 186 (L): N 122.997 122.997 122.291 0.706 RESID 186 (L): HA 4.271 4.271 4.809 -0.538 RESID 186 (L): C 175.746 175.746 177.082 -1.336 RESID 186 (L): CA 56.077 56.077 54.162 1.915 RESID 186 (L): CB 41.827 41.827 42.829 -1.002 RESID 186 (L): H 8.615 8.615 8.016 0.599 RESID 187 (F): N 127.401 127.401 122.627 4.774 RESID 187 (F): HA 4.390 4.390 4.649 -0.259 RESID 187 (F): C 173.366 173.366 174.299 -0.933 RESID 187 (F): CA 57.746 57.746 56.965 0.781 RESID 187 (F): CB 40.835 40.835 37.889 2.946 RESID 187 (F): H 8.798 8.798 8.588 0.210 RESID 188 (R): N 127.470 127.470 124.571 2.899 RESID 188 (R): HA 4.174 4.174 4.472 -0.298 RESID 188 (R): C 173.290 173.290 175.131 -1.841 RESID 188 (R): CA 55.338 55.338 55.865 -0.527 RESID 188 (R): CB 31.080 31.080 32.178 -1.099 RESID 188 (R): H 8.019 8.019 7.634 0.385 RESID 189 (Q): N 124.578 124.578 122.668 1.910 RESID 189 (Q): HA 4.071 4.071 4.342 -0.271 RESID 189 (Q): C 173.819 173.819 174.543 -0.724 RESID 189 (Q): CA 55.784 55.784 55.949 -0.165 RESID 189 (Q): CB 29.808 29.808 29.671 0.137 RESID 189 (Q): H 8.174 8.174 8.638 -0.464 N HA C CA CB H RESID 4 (N): 2.701 0.062 -3.213 -1.800 0.547 -0.010 RESID 5 (L): 2.061 0.089 -1.489 -1.543 0.359 -0.060 RESID 6 (Q): 4.472 0.054 -3.326 -0.839 0.728 0.373 RESID 7 (R): 1.624 -0.003 -1.440 -0.883 -0.434 0.005 RESID 8 (D): 2.350 -0.126 -1.929 -1.179 -0.030 -0.081 RESID 9 (A): 3.457 0.126 -0.222 -0.542 0.088 0.244 RESID 10 (I): 2.524 -0.138 -2.471 -0.455 -0.510 0.082 RESID 11 (A): 1.782 -0.019 -0.495 0.099 -0.083 -0.736 RESID 12 (A): 0.148 0.055 -0.398 -0.321 -0.560 -0.239 RESID 13 (A): 0.815 -0.230 -1.803 -0.486 -0.481 0.100 RESID 14 (I): 6.633 -0.675 -1.459 0.937 0.253 0.087 RESID 15 (D): -0.208 0.047 -0.768 -0.233 -1.280 -0.789 RESID 16 (V): 1.260 -0.205 -0.272 0.218 -0.634 -0.732 RESID 17 (L): 1.519 0.372 3.266 -0.778 -0.283 0.476 RESID 18 (N): 5.512 0.113 -2.610 -0.191 -0.841 0.442 RESID 19 (E): 3.733 0.119 -3.077 -1.121 -1.177 -0.896 RESID 20 (E): -4.426 -0.090 -1.461 0.455 -1.256 -0.675 RESID 21 (R): -1.576 0.070 -0.285 -1.125 1.813 -0.824 RESID 22 (V): -0.525 -0.467 -1.246 1.603 -0.691 -0.741 RESID 23 (I): -5.500 -0.033 -1.291 0.114 0.633 -0.673 RESID 24 (A): -0.275 1.508 -1.169 -2.750 3.391 -0.261 RESID 25 (Y): -7.604 0.105 -4.252 0.220 -5.127 -0.066 RESID 26 (P): ----- -0.734 -2.693 0.077 -2.092 ----- RESID 27 (T): -7.611 -0.558 -2.523 -0.576 -2.426 -1.658 RESID 28 (E): -1.121 ----- -1.085 5.572 -0.488 1.569 RESID 29 (A): -0.281 0.394 -0.195 0.240 2.250 1.551 RESID 30 (V): -11.317 0.374 1.241 -1.175 1.756 -0.410 RESID 31 (F): -1.391 -0.083 -1.673 1.090 0.309 0.534 RESID 32 (G): 3.478 ----- -0.631 -2.353 ----- 1.389 RESID 33 (V): -2.039 -0.026 -0.255 0.091 -0.758 -0.173 RESID 34 (G): 0.487 ----- -2.717 1.930 ----- 0.049 RESID 35 (C): -5.388 0.015 -3.029 -1.139 1.122 -1.650 RESID 36 (D): 0.779 ----- -1.476 -0.109 2.448 -0.089 RESID 37 (P): ----- 0.279 -2.158 -0.835 0.725 ----- RESID 38 (D): -3.669 0.152 -0.210 0.582 2.645 -0.522 RESID 39 (S): 0.452 -0.065 -2.701 -2.592 -4.000 -0.817 RESID 40 (E): 9.287 ----- -1.543 -0.032 -0.589 -0.452 RESID 41 (T): 0.718 -0.569 -1.282 0.797 0.408 -0.404 RESID 42 (A): 3.601 -0.200 -2.199 0.322 1.056 0.841 RESID 43 (V): 0.369 0.283 -0.488 0.781 -0.962 0.746 RESID 44 (M): 0.825 0.351 0.997 -1.999 -2.782 0.730 RESID 45 (R): 3.064 0.146 -0.289 0.419 -0.623 -0.527 RESID 46 (L): 6.020 -0.172 -2.197 1.709 -0.652 0.263 RESID 47 (L): 3.601 -0.137 0.252 1.194 -2.081 0.805 RESID 48 (E): 1.273 -0.017 0.140 0.092 -0.543 0.259 RESID 49 (L): 5.781 -0.212 -1.230 0.900 0.414 0.154 RESID 50 (K): -2.456 -0.184 -2.867 -0.912 -1.294 0.117 RESID 51 (Q): 4.068 0.611 -2.184 -0.173 -0.562 0.170 RESID 52 (R): 4.929 0.548 -2.455 -4.501 4.811 -0.262 RESID 53 (P): ----- -0.566 -0.208 -2.049 1.104 ----- RESID 54 (V): 5.144 1.121 -2.172 -2.747 0.293 1.023 RESID 55 (D): 0.607 -0.364 -2.105 -0.939 0.391 0.006 RESID 56 (K): 0.468 0.138 -0.959 2.393 -0.166 -1.064 RESID 57 (G): -0.791 ----- -3.424 -0.894 ----- -0.884 RESID 58 (L): 1.074 0.212 -2.733 -1.856 5.251 0.538 RESID 59 (I): 3.288 0.248 -0.105 -0.548 -6.223 -0.179 RESID 60 (L): -1.073 0.457 -1.750 -0.520 -1.076 0.052 RESID 61 (I): 1.991 0.164 -2.490 0.100 1.087 0.849 RESID 62 (A): -5.227 0.353 -1.409 0.642 2.819 -0.941 RESID 63 (A): -3.220 -0.791 -0.607 0.718 1.026 -0.767 RESID 64 (N): -5.940 -0.548 -2.860 -0.092 -0.068 -0.752 RESID 65 (Y): -0.117 -0.429 -1.371 -0.637 0.811 0.172 RESID 66 (E): 2.005 -0.574 0.124 0.907 -0.555 -0.078 RESID 67 (Q): 2.190 -0.450 -1.013 1.659 0.398 -0.086 RESID 68 (L): -3.543 -0.382 -2.342 -0.083 1.491 -0.800 RESID 69 (K): -0.144 ----- -2.497 0.948 -1.881 -0.976 RESID 70 (P): ----- -0.452 -0.764 1.641 -1.137 ----- RESID 71 (Y): -5.311 -0.551 -0.180 -0.237 0.524 0.319 RESID 72 (I): -4.744 0.558 -3.011 0.320 0.537 -0.055 RESID 73 (D): -0.412 0.433 -3.174 -1.474 -0.138 -0.252 RESID 74 (D): 3.841 0.257 1.873 -2.175 1.322 -0.524 RESID 75 (T): 0.429 -0.295 -1.354 0.532 0.732 0.725 RESID 76 (M): 3.236 -0.024 -1.424 0.143 -3.938 1.131 RESID 77 (L): 0.497 0.190 1.193 -0.323 -0.063 -0.307 RESID 78 (T): -1.725 -0.035 0.198 -0.248 0.412 1.244 RESID 79 (D): -1.241 -0.171 -0.662 0.440 -1.089 0.125 RESID 80 (V): 0.960 0.026 -0.069 0.250 0.040 0.488 RESID 81 (Q): 3.427 -0.186 -0.230 -0.206 0.727 -0.512 RESID 82 (R): 1.381 -0.577 -3.036 1.992 0.786 0.685 RESID 83 (E): 0.052 0.055 -0.930 -0.258 -0.420 -0.166 RESID 84 (T): 1.404 -0.279 -2.376 -0.986 -0.213 -0.539 RESID 85 (I): 2.691 -1.068 -1.225 -0.878 0.059 -1.124 RESID 86 (F): -3.067 -0.244 0.563 -0.962 -3.085 -0.052 RESID 87 (S): 1.478 0.045 -0.357 0.672 -0.819 -0.541 RESID 88 (R): -0.252 0.600 -1.236 0.756 0.758 -0.151 RESID 89 (W): -1.616 0.986 -0.753 -4.473 6.465 -0.228 RESID 90 (P): ----- 0.047 -1.614 -2.423 1.573 ----- RESID 91 (G): 7.172 ----- -2.274 1.956 ----- 1.418 RESID 92 (P): ----- 0.286 -3.547 -1.376 -3.131 ----- RESID 93 (V): 10.094 0.453 -3.127 0.596 1.335 1.206 RESID 94 (T): 5.856 0.295 -1.343 -1.806 -0.073 0.276 RESID 95 (F): -0.454 0.662 -1.176 -0.045 1.873 1.397 RESID 96 (V): -0.450 0.241 -0.481 -0.327 1.332 0.393 RESID 97 (F): 3.329 0.053 -2.965 -0.969 1.555 0.801 RESID 98 (P): ----- -0.811 -3.180 1.240 1.126 ----- RESID 99 (A): -2.734 1.088 -2.550 -1.633 1.576 0.255 RESID 100 (P): ----- ----- -0.819 -0.456 0.388 ----- RESID 101 (A): 2.290 -0.260 -2.260 -0.225 0.044 0.329 RESID 102 (T): 27.054 -0.161 -0.546 -1.747 0.382 -0.926 RESID 103 (T): 7.733 0.135 -3.531 0.854 -0.468 0.248 RESID 104 (P): ----- ----- 0.334 -1.311 -1.161 ----- RESID 105 (R): 9.927 0.410 0.966 -1.121 -0.226 1.420 RESID 106 (W): -5.040 -0.273 -2.705 1.239 -3.660 -0.997 RESID 107 (L): 7.769 0.073 -1.434 -3.729 4.009 -0.525 RESID 108 (T): -4.008 -0.422 3.316 0.379 -3.072 -0.148 RESID 109 (G): 3.281 ----- 0.917 -0.420 ----- -0.200 RESID 110 (R): 7.425 -0.150 -1.299 -0.051 -2.356 0.618 RESID 111 (F): 4.209 -0.234 -2.482 1.002 0.123 -0.644 RESID 112 (D): 0.189 0.290 -0.813 -1.207 0.843 -0.105 RESID 113 (S): 0.489 -0.202 -2.525 -0.719 0.827 -0.378 RESID 114 (L): 7.989 -0.212 -2.880 -0.643 2.995 0.799 RESID 115 (A): 10.361 0.376 -2.020 -1.762 1.369 -0.108 RESID 116 (V): -8.319 0.923 -0.124 -1.612 -0.519 1.008 RESID 117 (R): 1.547 0.224 -1.977 2.312 2.653 0.040 RESID 118 (V): ----- -1.368 -2.833 -0.056 -3.457 ----- RESID 119 (T): -1.084 -0.302 -2.941 0.691 -0.822 -1.681 RESID 120 (D): -1.356 -0.509 1.852 -2.457 0.568 -0.196 RESID 121 (H): 11.031 ----- 0.288 0.458 1.369 0.408 RESID 122 (P): ----- -0.826 -4.226 3.554 -0.838 ----- RESID 123 (L): 3.491 0.052 -1.280 1.309 0.414 0.275 RESID 124 (V): 3.380 -0.552 -1.074 0.761 0.101 -0.358 RESID 125 (V): 2.506 -0.532 -1.487 0.883 1.518 1.128 RESID 126 (A): -0.369 0.043 -0.351 0.333 -0.230 -0.827 RESID 127 (L): 4.131 -0.242 -2.134 1.325 0.488 0.870 RESID 128 (C): 0.562 -0.123 0.530 2.080 -0.632 0.167 RESID 129 (Q): 1.879 -0.181 -1.277 0.665 0.804 -0.122 RESID 130 (A): 0.430 -0.040 -1.678 0.031 0.630 0.062 RESID 131 (Y): 0.857 0.211 -1.796 -2.217 0.352 1.042 RESID 132 (G): 0.731 ----- -2.497 -0.372 ----- -0.217 RESID 133 (K): 2.140 -0.191 -4.800 1.286 -1.602 -0.028 RESID 134 (P): ----- 0.403 -4.129 -1.444 1.501 ----- RESID 135 (L): -6.651 -0.277 1.674 -0.471 -0.524 -0.325 RESID 136 (V): -1.359 0.295 0.343 1.330 0.327 -1.145 RESID 137 (S): 0.453 0.113 -1.663 2.094 1.970 0.402 RESID 138 (T): 1.526 0.122 -2.482 -0.972 -2.387 -0.572 RESID 139 (S): ----- -0.225 -0.573 1.040 -0.080 ----- RESID 140 (A): -0.657 -0.079 -3.960 -0.897 -0.843 0.089 RESID 141 (N): 2.184 -0.005 -0.049 1.201 0.052 -0.558 RESID 142 (L): 4.112 -0.480 -0.791 -0.039 -4.025 0.031 RESID 143 (S): 3.052 -0.347 -0.326 -0.230 -0.643 0.518 RESID 144 (G): 9.703 ----- -1.108 0.416 ----- 0.709 RESID 145 (L): 0.806 0.076 -1.905 -0.158 -3.245 0.248 RESID 147 (P): ----- ----- 0.084 0.007 -1.014 ----- RESID 148 (C): 2.880 -0.320 -0.742 4.096 2.916 -0.044 RESID 149 (R): 0.877 2.147 -1.150 -0.100 2.394 1.616 RESID 150 (T): 2.010 0.476 -1.863 -0.429 0.664 0.158 RESID 151 (V): 4.703 ----- -1.142 1.487 0.795 -0.142 RESID 152 (D): 0.423 -0.105 -0.121 0.029 -0.097 -0.041 RESID 153 (E): 1.832 -0.095 -1.301 0.684 -0.149 -0.386 RESID 154 (V): 1.309 0.218 -0.831 0.397 -0.523 -0.184 RESID 155 (R): 0.083 -0.494 -0.873 -0.360 -0.021 0.276 RESID 156 (A): 2.143 -0.178 -1.710 0.719 -0.152 -0.204 RESID 157 (Q): 0.034 -0.392 -1.241 1.177 0.318 -0.576 RESID 158 (F): -1.319 -0.637 -0.405 0.485 -2.091 0.444 RESID 159 (G): 3.038 ----- -1.186 -0.499 ----- -0.116 RESID 160 (A): 1.040 -0.503 -1.237 0.661 -0.687 0.668 RESID 161 (A): 1.256 0.360 -0.402 -1.884 0.507 -0.245 RESID 162 (F): 12.986 -0.277 -1.980 -1.220 1.196 -0.420 RESID 163 (P): ----- -0.240 -1.808 -0.293 0.392 ----- RESID 164 (V): 13.100 0.567 -0.967 -0.115 -0.469 0.830 RESID 165 (V): 14.030 -0.106 -2.264 0.288 2.008 0.406 RESID 166 (P): ----- -0.069 -3.079 -1.143 -0.162 ----- RESID 167 (G): -4.087 ----- -2.392 -0.478 ----- -0.788 RESID 168 (E): 0.479 0.233 1.952 -1.544 0.669 0.134 RESID 169 (T): -4.451 -0.116 -1.936 0.305 0.043 0.285 RESID 170 (G): -1.665 ----- -0.836 0.533 ----- -0.007 RESID 171 (G): 0.601 ----- -2.084 0.964 ----- -0.510 RESID 172 (R): 3.065 0.225 -1.592 -1.562 0.310 -0.376 RESID 173 (L): 4.334 -0.100 -0.954 1.171 0.645 0.790 RESID 174 (N): 3.522 0.617 -2.718 -2.256 2.470 -0.518 RESID 175 (P): ----- 0.853 -1.654 -1.464 0.198 ----- RESID 176 (S): 7.124 -0.433 -0.531 2.252 -1.139 0.943 RESID 177 (E): 4.398 0.130 -3.150 -1.048 0.643 -0.513 RESID 178 (I): 3.130 0.357 -1.114 -0.809 0.656 0.559 RESID 179 (R): -0.424 0.146 -1.145 0.310 0.242 0.433 RESID 180 (D): 3.351 -0.382 -0.235 0.291 2.760 -0.097 RESID 181 (A): 3.154 -0.417 -2.650 1.095 0.007 0.263 RESID 182 (L): -2.844 -0.034 -0.567 -0.412 -0.214 0.374 RESID 183 (T): -2.949 0.063 -0.860 -0.933 0.352 0.008 RESID 184 (G): 0.653 ----- -2.338 0.152 ----- 0.113 RESID 185 (E): 3.049 -0.059 -2.534 -1.091 1.099 0.259 RESID 186 (L): 0.706 -0.538 -1.336 1.915 -1.002 0.599 RESID 187 (F): 4.774 -0.259 -0.933 0.781 2.946 0.210 RESID 188 (R): 2.899 -0.298 -1.841 -0.527 -1.099 0.385 RESID 189 (Q): 1.910 -0.271 -0.724 -0.165 0.137 -0.464 DATA CS_STAT_INFO N RMS: 4.718 ppm Count: 168 Average Difference: -1.548 +/- 4.470 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 186 Average Difference: 0.003 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.907 ppm Count: 186 Average Difference: 1.363 +/- 1.338 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 186 Average Difference: 0.132 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.717 ppm Count: 174 Average Difference: -0.086 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 168 Average Difference: -0.023 +/- 0.648 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.633 -0.010 RESID 3 (N): C 174.127 174.127 176.235 -2.108 RESID 3 (N): CA 53.199 53.199 54.873 -1.674 RESID 3 (N): CB 38.892 38.892 38.487 0.405 RESID 4 (N): N 121.054 121.054 118.385 2.669 RESID 4 (N): HA 4.636 4.636 4.533 0.103 RESID 4 (N): C 173.961 173.961 176.953 -2.992 RESID 4 (N): CA 54.075 54.075 55.577 -1.502 RESID 4 (N): CB 38.287 38.287 37.853 0.433 RESID 4 (N): H 8.567 8.567 8.523 0.044 RESID 5 (L): N 123.529 123.529 120.419 3.110 RESID 5 (L): HA 4.151 4.151 4.089 0.062 RESID 5 (L): C 177.157 177.157 178.832 -1.675 RESID 5 (L): CA 56.708 56.708 58.072 -1.364 RESID 5 (L): CB 41.788 41.788 41.648 0.140 RESID 5 (L): H 8.084 8.084 7.624 0.460 RESID 6 (Q): N 122.323 122.323 118.799 3.524 RESID 6 (Q): HA 4.062 4.062 3.899 0.163 RESID 6 (Q): C 175.439 175.439 178.127 -2.688 RESID 6 (Q): CA 57.994 57.994 59.289 -1.295 RESID 6 (Q): CB 28.954 28.954 28.625 0.329 RESID 6 (Q): H 8.310 8.310 8.069 0.241 RESID 7 (R): N 122.314 122.314 120.118 2.196 RESID 7 (R): HA 4.023 4.023 4.050 -0.027 RESID 7 (R): C 177.094 177.094 178.677 -1.583 RESID 7 (R): CA 58.748 58.748 59.268 -0.520 RESID 7 (R): CB 29.783 29.783 29.866 -0.083 RESID 7 (R): H 8.164 8.164 8.086 0.078 RESID 8 (D): N 122.398 122.398 119.973 2.425 RESID 8 (D): HA 4.420 4.420 4.521 -0.101 RESID 8 (D): C 176.645 176.645 178.507 -1.862 RESID 8 (D): CA 56.286 56.286 57.576 -1.290 RESID 8 (D): CB 40.228 40.228 40.134 0.094 RESID 8 (D): H 8.330 8.330 8.299 0.031 RESID 9 (A): N 126.091 126.091 122.900 3.191 RESID 9 (A): HA 4.161 4.161 4.048 0.113 RESID 9 (A): C 179.393 179.393 179.665 -0.272 RESID 9 (A): CA 54.876 54.876 55.386 -0.511 RESID 9 (A): CB 18.839 18.839 18.614 0.225 RESID 9 (A): H 8.191 8.191 7.961 0.230 RESID 10 (I): N 121.817 121.817 119.321 2.496 RESID 10 (I): HA 3.525 3.525 3.667 -0.142 RESID 10 (I): C 175.414 175.414 177.895 -2.481 RESID 10 (I): CA 64.916 64.916 65.354 -0.438 RESID 10 (I): CB 37.411 37.411 37.914 -0.503 RESID 10 (I): H 8.177 8.177 8.024 0.153 RESID 11 (A): N 123.770 123.770 122.507 1.263 RESID 11 (A): HA 3.946 3.946 3.968 -0.022 RESID 11 (A): C 178.972 178.972 179.222 -0.250 RESID 11 (A): CA 55.432 55.432 55.206 0.226 RESID 11 (A): CB 17.861 17.861 18.156 -0.295 RESID 11 (A): H 7.906 7.906 8.519 -0.613 RESID 12 (A): N 120.766 120.766 121.013 -0.247 RESID 12 (A): HA 4.081 4.081 3.991 0.090 RESID 12 (A): C 178.989 178.989 179.228 -0.239 RESID 12 (A): CA 54.654 54.654 54.942 -0.288 RESID 12 (A): CB 17.682 17.682 18.434 -0.752 RESID 12 (A): H 7.922 7.922 8.195 -0.273 RESID 13 (A): N 123.093 123.093 122.228 0.865 RESID 13 (A): HA 3.783 3.783 4.019 -0.236 RESID 13 (A): C 177.735 177.735 179.610 -1.875 RESID 13 (A): CA 54.752 54.752 55.244 -0.492 RESID 13 (A): CB 18.359 18.359 18.848 -0.489 RESID 13 (A): H 7.793 7.793 7.729 0.064 RESID 14 (I): N 120.835 120.835 114.486 6.349 RESID 14 (I): HA 3.094 3.094 3.721 -0.627 RESID 14 (I): C 176.036 176.036 177.305 -1.269 RESID 14 (I): CA 65.331 65.331 64.776 0.555 RESID 14 (I): CB 37.710 37.710 37.473 0.237 RESID 14 (I): H 8.101 8.101 8.007 0.094 RESID 15 (D): N 121.557 121.557 122.024 -0.467 RESID 15 (D): HA 4.379 4.379 4.351 0.028 RESID 15 (D): C 177.414 177.414 178.892 -1.478 RESID 15 (D): CA 57.885 57.885 57.797 0.088 RESID 15 (D): CB 39.705 39.705 40.349 -0.644 RESID 15 (D): H 7.456 7.456 8.308 -0.852 RESID 16 (V): N 121.544 121.544 119.980 1.564 RESID 16 (V): HA 3.454 3.454 3.615 -0.161 RESID 16 (V): C 178.087 178.087 178.317 -0.230 RESID 16 (V): CA 66.500 66.500 66.140 0.360 RESID 16 (V): CB 31.134 31.134 31.730 -0.596 RESID 16 (V): H 7.146 7.146 7.939 -0.793 RESID 17 (L): N 123.377 123.377 121.104 2.273 RESID 17 (L): HA 4.511 4.511 4.203 0.308 RESID 17 (L): C 181.580 181.580 177.910 3.670 RESID 17 (L): CA 57.454 57.454 57.757 -0.303 RESID 17 (L): CB 40.991 40.991 42.187 -1.196 RESID 17 (L): H 8.503 8.503 7.876 0.627 RESID 18 (N): N 121.118 121.118 115.570 5.548 RESID 18 (N): HA 4.723 4.723 4.626 0.097 RESID 18 (N): C 174.689 174.689 177.312 -2.623 RESID 18 (N): CA 54.922 54.922 54.877 0.045 RESID 18 (N): CB 38.039 38.039 38.929 -0.890 RESID 18 (N): H 8.773 8.773 7.953 0.820 RESID 19 (E): N 122.095 122.095 118.254 3.841 RESID 19 (E): HA 4.414 4.414 4.236 0.178 RESID 19 (E): C 173.511 173.511 176.194 -2.683 RESID 19 (E): CA 56.045 56.045 57.258 -1.213 RESID 19 (E): CB 29.558 29.558 30.121 -0.563 RESID 19 (E): H 7.585 7.585 8.394 -0.809 RESID 20 (E): N 112.784 112.784 117.633 -4.849 RESID 20 (E): HA 3.921 3.921 4.020 -0.099 RESID 20 (E): C 173.674 173.674 175.312 -1.638 RESID 20 (E): CA 57.588 57.588 57.361 0.227 RESID 20 (E): CB 26.401 26.401 27.888 -1.487 RESID 20 (E): H 7.981 7.981 8.342 -0.361 RESID 21 (R): N 117.844 117.844 118.822 -0.978 RESID 21 (R): HA 4.602 4.602 4.457 0.145 RESID 21 (R): C 172.958 172.958 172.846 0.112 RESID 21 (R): CA 54.453 54.453 54.825 -0.373 RESID 21 (R): CB 33.313 33.313 31.252 2.061 RESID 21 (R): H 6.939 6.939 7.804 -0.865 RESID 22 (V): N 119.997 119.997 120.406 -0.409 RESID 22 (V): HA 4.358 4.358 4.938 -0.580 RESID 22 (V): C 173.302 173.302 175.157 -1.855 RESID 22 (V): CA 61.144 61.144 59.754 1.390 RESID 22 (V): CB 33.697 33.697 33.787 -0.090 RESID 22 (V): H 7.306 7.306 8.203 -0.897 RESID 23 (I): N 116.971 116.971 121.214 -4.243 RESID 23 (I): HA 4.782 4.782 4.705 0.077 RESID 23 (I): C 172.762 172.762 174.506 -1.744 RESID 23 (I): CA 58.765 58.765 58.329 0.436 RESID 23 (I): CB 42.618 42.618 41.200 1.418 RESID 23 (I): H 8.115 8.115 8.845 -0.730 RESID 24 (A): N 123.094 123.094 122.751 0.343 RESID 24 (A): HA 5.851 5.851 4.456 1.395 RESID 24 (A): C 175.197 175.197 176.271 -1.074 RESID 24 (A): CA 49.902 49.902 52.523 -2.621 RESID 24 (A): CB 22.442 22.442 19.276 3.166 RESID 24 (A): H 8.439 8.439 8.457 -0.018 RESID 25 (Y): N 117.844 117.844 125.337 -7.493 RESID 25 (Y): HA 5.044 5.044 4.942 0.102 RESID 25 (Y): C 168.534 168.534 172.866 -4.332 RESID 25 (Y): CA 54.646 54.646 55.008 -0.362 RESID 25 (Y): CB 36.141 36.141 42.294 -6.153 RESID 25 (Y): H 8.491 8.491 9.186 -0.695 RESID 26 (P): HA 3.588 3.588 4.453 -0.865 RESID 26 (P): C 172.404 172.404 174.902 -2.498 RESID 26 (P): CA 62.435 62.435 62.437 -0.001 RESID 26 (P): CB 30.815 30.815 32.927 -2.112 RESID 27 (T): N 106.959 106.959 116.831 -9.872 RESID 27 (T): HA 3.892 3.892 4.348 -0.456 RESID 27 (T): C 172.016 172.016 173.975 -1.959 RESID 27 (T): CA 60.004 60.004 60.092 -0.088 RESID 27 (T): CB 69.546 69.546 71.954 -2.409 RESID 27 (T): H 6.124 6.124 7.521 -1.397 RESID 28 (E): N 122.315 122.315 123.312 -0.997 RESID 28 (E): C 174.617 174.617 177.733 -3.116 RESID 28 (E): CA 62.740 62.740 59.496 3.244 RESID 28 (E): CB 28.441 28.441 29.583 -1.142 RESID 28 (E): H 10.237 10.237 8.608 1.629 RESID 29 (A): N 119.826 119.826 120.487 -0.661 RESID 29 (A): HA 4.820 4.820 4.216 0.604 RESID 29 (A): C 175.465 175.465 177.380 -1.915 RESID 29 (A): CA 52.585 52.585 54.512 -1.927 RESID 29 (A): CB 22.223 22.223 19.117 3.106 RESID 29 (A): H 8.934 8.934 7.889 1.045 RESID 30 (V): N 109.492 109.492 117.487 -7.995 RESID 30 (V): HA 4.793 4.793 4.143 0.650 RESID 30 (V): C 175.765 175.765 174.812 0.953 RESID 30 (V): CA 58.590 58.590 61.448 -2.858 RESID 30 (V): CB 35.927 35.927 33.787 2.140 RESID 30 (V): H 7.409 7.409 7.606 -0.197 RESID 31 (F): N 124.493 124.493 124.854 -0.361 RESID 31 (F): HA 4.250 4.250 4.209 0.041 RESID 31 (F): C 173.267 173.267 176.264 -2.997 RESID 31 (F): CA 59.713 59.713 60.328 -0.615 RESID 31 (F): CB 39.198 39.198 39.127 0.071 RESID 31 (F): H 9.269 9.269 8.709 0.560 RESID 32 (G): N 111.549 111.549 108.877 2.672 RESID 32 (G): C 171.892 171.892 172.508 -0.616 RESID 32 (G): CA 42.889 42.889 44.700 -1.811 RESID 32 (G): H 9.239 9.239 8.492 0.747 RESID 33 (V): N 112.436 112.436 114.622 -2.186 RESID 33 (V): HA 5.368 5.368 5.467 -0.099 RESID 33 (V): C 173.984 173.984 174.654 -0.670 RESID 33 (V): CA 58.888 58.888 58.600 0.288 RESID 33 (V): CB 34.559 34.559 35.298 -0.739 RESID 33 (V): H 8.642 8.642 8.832 -0.190 RESID 34 (G): N 106.139 106.139 105.488 0.651 RESID 34 (G): C 169.405 169.405 172.102 -2.697 RESID 34 (G): CA 46.446 46.446 44.902 1.544 RESID 34 (G): H 8.770 8.770 8.804 -0.034 RESID 35 (C): N 111.171 111.171 116.387 -5.216 RESID 35 (C): HA 4.732 4.732 4.757 -0.025 RESID 35 (C): C 169.522 169.522 172.581 -3.059 RESID 35 (C): CA 55.449 55.449 56.650 -1.201 RESID 35 (C): CB 31.276 31.276 30.124 1.152 RESID 35 (C): H 6.970 6.970 8.606 -1.636 RESID 36 (D): N 122.294 122.294 121.550 0.744 RESID 36 (D): C 173.912 173.912 175.404 -1.492 RESID 36 (D): CA 51.711 51.711 51.706 0.005 RESID 36 (D): CB 42.608 42.608 40.068 2.540 RESID 36 (D): H 8.649 8.649 8.709 -0.060 RESID 37 (P): HA 4.448 4.448 4.189 0.259 RESID 37 (P): C 175.124 175.124 177.660 -2.536 RESID 37 (P): CA 64.167 64.167 65.327 -1.160 RESID 37 (P): CB 32.747 32.747 32.111 0.636 RESID 38 (D): N 115.438 115.438 114.786 0.652 RESID 38 (D): HA 4.875 4.875 4.394 0.481 RESID 38 (D): C 174.513 174.513 176.219 -1.706 RESID 38 (D): CA 54.803 54.803 55.546 -0.743 RESID 38 (D): CB 41.797 41.797 40.782 1.015 RESID 38 (D): H 8.264 8.264 8.839 -0.575 RESID 39 (S): N 116.126 116.126 115.785 0.341 RESID 39 (S): HA 4.644 4.644 4.462 0.182 RESID 39 (S): C 171.643 171.643 175.660 -4.017 RESID 39 (S): CA 55.128 55.128 58.497 -3.369 RESID 39 (S): CB 62.124 62.124 63.604 -1.480 RESID 39 (S): H 7.183 7.183 7.706 -0.523 RESID 40 (E): N 133.762 133.762 127.523 6.239 RESID 40 (E): C 176.461 176.461 178.381 -1.920 RESID 40 (E): CA 59.315 59.315 59.512 -0.197 RESID 40 (E): CB 28.593 28.593 28.796 -0.203 RESID 40 (E): H 8.418 8.418 8.918 -0.500 RESID 41 (T): N 115.160 115.160 115.155 0.005 RESID 41 (T): HA 3.485 3.485 4.023 -0.538 RESID 41 (T): C 174.834 174.834 175.810 -0.976 RESID 41 (T): CA 66.112 66.112 65.776 0.336 RESID 41 (T): CB 68.691 68.691 68.494 0.197 RESID 41 (T): H 7.809 7.809 8.241 -0.432 RESID 42 (A): N 127.352 127.352 123.156 4.196 RESID 42 (A): HA 3.811 3.811 4.135 -0.324 RESID 42 (A): C 177.238 177.238 179.276 -2.038 RESID 42 (A): CA 55.584 55.584 55.199 0.385 RESID 42 (A): CB 19.041 19.041 18.002 1.039 RESID 42 (A): H 8.513 8.513 7.609 0.904 RESID 43 (V): N 119.488 119.488 119.513 -0.025 RESID 43 (V): HA 3.947 3.947 3.730 0.217 RESID 43 (V): C 177.114 177.114 177.757 -0.643 RESID 43 (V): CA 66.748 66.748 65.922 0.826 RESID 43 (V): CB 30.928 30.928 31.537 -0.609 RESID 43 (V): H 8.072 8.072 7.831 0.241 RESID 44 (M): N 119.188 119.188 118.571 0.617 RESID 44 (M): HA 4.343 4.343 4.091 0.252 RESID 44 (M): C 179.321 179.321 178.373 0.948 RESID 44 (M): CA 57.535 57.535 59.464 -1.929 RESID 44 (M): CB 29.601 29.601 32.346 -2.745 RESID 44 (M): H 8.632 8.632 7.978 0.654 RESID 45 (R): N 123.343 123.343 120.314 3.029 RESID 45 (R): HA 4.085 4.085 4.002 0.083 RESID 45 (R): C 178.077 178.077 178.470 -0.393 RESID 45 (R): CA 59.984 59.984 59.390 0.594 RESID 45 (R): CB 29.426 29.426 30.041 -0.615 RESID 45 (R): H 7.895 7.895 8.260 -0.365 RESID 46 (L): N 126.501 126.501 120.407 6.094 RESID 46 (L): HA 3.878 3.878 4.058 -0.180 RESID 46 (L): C 176.844 176.844 179.030 -2.186 RESID 46 (L): CA 59.415 59.415 57.713 1.702 RESID 46 (L): CB 41.523 41.523 42.130 -0.607 RESID 46 (L): H 8.337 8.337 7.869 0.468 RESID 47 (L): N 121.230 121.230 118.397 2.833 RESID 47 (L): HA 3.872 3.872 3.934 -0.062 RESID 47 (L): C 178.703 178.703 178.736 -0.033 RESID 47 (L): CA 58.419 58.419 57.786 0.633 RESID 47 (L): CB 39.694 39.694 41.535 -1.841 RESID 47 (L): H 9.058 9.058 8.211 0.847 RESID 48 (E): N 121.525 121.525 119.862 1.663 RESID 48 (E): HA 4.068 4.068 4.090 -0.022 RESID 48 (E): C 178.367 178.367 178.253 0.114 RESID 48 (E): CA 59.087 59.087 58.938 0.149 RESID 48 (E): CB 29.436 29.436 29.979 -0.543 RESID 48 (E): H 8.227 8.227 7.997 0.230 RESID 49 (L): N 123.333 123.333 116.868 6.465 RESID 49 (L): HA 4.116 4.116 4.343 -0.227 RESID 49 (L): C 177.466 177.466 178.643 -1.177 RESID 49 (L): CA 57.929 57.929 57.154 0.775 RESID 49 (L): CB 42.643 42.643 42.074 0.569 RESID 49 (L): H 7.939 7.939 7.764 0.175 RESID 50 (K): N 114.639 114.639 117.282 -2.643 RESID 50 (K): HA 4.051 4.051 4.203 -0.152 RESID 50 (K): C 173.967 173.967 176.848 -2.881 RESID 50 (K): CA 55.960 55.960 56.956 -0.996 RESID 50 (K): CB 31.615 31.615 32.895 -1.280 RESID 50 (K): H 7.746 7.746 8.245 -0.499 RESID 51 (Q): N 120.082 120.082 115.701 4.381 RESID 51 (Q): HA 4.579 4.579 3.990 0.589 RESID 51 (Q): C 173.267 173.267 175.505 -2.238 RESID 51 (Q): CA 56.828 56.828 57.148 -0.320 RESID 51 (Q): CB 26.439 26.439 27.513 -1.074 RESID 51 (Q): H 8.057 8.057 7.820 0.237 RESID 52 (R): N 123.269 123.269 120.724 2.545 RESID 52 (R): HA 4.951 4.951 4.404 0.547 RESID 52 (R): C 172.109 172.109 174.919 -2.810 RESID 52 (R): CA 52.358 52.358 56.688 -4.330 RESID 52 (R): CB 34.449 34.449 29.339 5.110 RESID 52 (R): H 8.146 8.146 8.353 -0.207 RESID 53 (P): HA 3.942 3.942 4.430 -0.488 RESID 53 (P): C 177.456 177.456 178.322 -0.866 RESID 53 (P): CA 62.416 62.416 64.728 -2.312 RESID 53 (P): CB 32.547 32.547 31.453 1.094 RESID 54 (V): N 125.681 125.681 121.119 4.562 RESID 54 (V): HA 4.732 4.732 3.631 1.101 RESID 54 (V): C 174.627 174.627 177.308 -2.681 RESID 54 (V): CA 63.252 63.252 66.157 -2.905 RESID 54 (V): CB 32.246 32.246 31.944 0.302 RESID 54 (V): H 8.871 8.871 7.950 0.921 RESID 55 (D): N 117.827 117.827 117.948 -0.121 RESID 55 (D): HA 4.257 4.257 4.466 -0.209 RESID 55 (D): C 176.255 176.255 178.502 -2.247 RESID 55 (D): CA 55.477 55.477 56.425 -0.948 RESID 55 (D): CB 41.176 41.176 40.785 0.391 RESID 55 (D): H 8.063 8.063 7.737 0.326 RESID 56 (K): N 119.330 119.330 118.189 1.141 RESID 56 (K): HA 4.261 4.261 4.118 0.143 RESID 56 (K): C 176.149 176.149 177.173 -1.024 RESID 56 (K): CA 59.494 59.494 57.375 2.119 RESID 56 (K): CB 32.755 32.755 32.834 -0.079 RESID 56 (K): H 7.071 7.071 7.332 -0.261 RESID 57 (G): N 107.729 107.729 108.479 -0.750 RESID 57 (G): C 170.742 170.742 174.401 -3.659 RESID 57 (G): CA 43.946 43.946 44.820 -0.874 RESID 57 (G): H 7.078 7.078 8.043 -0.965 RESID 58 (L): N 121.988 121.988 121.198 0.790 RESID 58 (L): HA 4.798 4.798 4.641 0.157 RESID 58 (L): C 173.446 173.446 176.074 -2.628 RESID 58 (L): CA 53.591 53.591 55.742 -2.151 RESID 58 (L): CB 47.742 47.742 42.453 5.289 RESID 58 (L): H 8.558 8.558 8.057 0.501 RESID 59 (I): N 121.051 121.051 116.482 4.569 RESID 59 (I): HA 4.754 4.754 4.620 0.134 RESID 59 (I): C 175.134 175.134 175.453 -0.319 RESID 59 (I): CA 59.809 59.809 60.124 -0.315 RESID 59 (I): CB 33.350 33.350 39.330 -5.980 RESID 59 (I): H 7.588 7.588 7.622 -0.034 RESID 60 (L): N 123.383 123.383 124.463 -1.080 RESID 60 (L): HA 5.149 5.149 4.776 0.373 RESID 60 (L): C 173.283 173.283 175.011 -1.728 RESID 60 (L): CA 53.068 53.068 53.627 -0.559 RESID 60 (L): CB 44.011 44.011 45.163 -1.152 RESID 60 (L): H 8.085 8.085 8.025 0.060 RESID 61 (I): N 124.485 124.485 122.461 2.024 RESID 61 (I): HA 5.325 5.325 5.233 0.092 RESID 61 (I): C 171.260 171.260 173.753 -2.493 RESID 61 (I): CA 58.623 58.623 58.384 0.239 RESID 61 (I): CB 43.049 43.049 42.102 0.947 RESID 61 (I): H 9.220 9.220 8.333 0.887 RESID 62 (A): N 125.122 125.122 129.937 -4.815 RESID 62 (A): HA 5.169 5.169 4.855 0.314 RESID 62 (A): C 174.244 174.244 175.201 -0.957 RESID 62 (A): CA 50.801 50.801 50.385 0.416 RESID 62 (A): CB 24.610 24.610 22.468 2.142 RESID 62 (A): H 8.150 8.150 8.870 -0.720 RESID 63 (A): N 118.365 118.365 123.171 -4.806 RESID 63 (A): HA 4.133 4.133 5.174 -1.041 RESID 63 (A): C 175.974 175.974 177.054 -1.080 RESID 63 (A): CA 52.642 52.642 51.701 0.941 RESID 63 (A): CB 21.447 21.447 20.776 0.671 RESID 63 (A): H 7.854 7.854 8.404 -0.550 RESID 64 (N): N 109.697 109.697 116.301 -6.604 RESID 64 (N): HA 4.410 4.410 4.937 -0.527 RESID 64 (N): C 172.472 172.472 175.625 -3.153 RESID 64 (N): CA 52.031 52.031 51.993 0.038 RESID 64 (N): CB 39.882 39.882 40.656 -0.774 RESID 64 (N): H 7.219 7.219 8.153 -0.934 RESID 65 (Y): N 122.161 122.161 121.688 0.473 RESID 65 (Y): HA 3.796 3.796 4.360 -0.564 RESID 65 (Y): C 175.528 175.528 176.928 -1.400 RESID 65 (Y): CA 60.665 60.665 61.047 -0.382 RESID 65 (Y): CB 39.017 39.017 38.380 0.637 RESID 65 (Y): H 9.144 9.144 8.765 0.379 RESID 66 (E): N 119.993 119.993 119.548 0.445 RESID 66 (E): HA 3.550 3.550 4.155 -0.605 RESID 66 (E): C 177.870 177.870 177.633 0.237 RESID 66 (E): CA 60.267 60.267 59.401 0.866 RESID 66 (E): CB 28.180 28.180 28.661 -0.481 RESID 66 (E): H 8.524 8.524 8.983 -0.459 RESID 67 (Q): N 116.225 116.225 114.594 1.631 RESID 67 (Q): HA 3.968 3.968 4.407 -0.439 RESID 67 (Q): C 175.787 175.787 176.927 -1.140 RESID 67 (Q): CA 58.235 58.235 56.856 1.379 RESID 67 (Q): CB 29.709 29.709 29.414 0.295 RESID 67 (Q): H 7.584 7.584 7.730 -0.146 RESID 68 (L): N 116.389 116.389 120.134 -3.745 RESID 68 (L): HA 4.039 4.039 4.518 -0.479 RESID 68 (L): C 175.857 175.857 178.183 -2.326 RESID 68 (L): CA 55.366 55.366 55.612 -0.246 RESID 68 (L): CB 43.215 43.215 41.832 1.383 RESID 68 (L): H 7.078 7.078 7.956 -0.878 RESID 69 (K): N 120.060 120.060 119.936 0.124 RESID 69 (K): C 172.917 172.917 175.460 -2.543 RESID 69 (K): CA 60.864 60.864 60.154 0.710 RESID 69 (K): CB 30.362 30.362 32.208 -1.846 RESID 69 (K): H 7.033 7.033 7.940 -0.907 RESID 70 (P): HA 4.057 4.057 4.527 -0.470 RESID 70 (P): C 175.731 175.731 176.534 -0.803 RESID 70 (P): CA 64.923 64.923 63.189 1.734 RESID 70 (P): CB 31.155 31.155 32.305 -1.150 RESID 71 (Y): N 113.647 113.647 120.200 -6.553 RESID 71 (Y): HA 3.981 3.981 4.488 -0.507 RESID 71 (Y): C 173.808 173.808 174.046 -0.238 RESID 71 (Y): CA 58.761 58.761 59.172 -0.410 RESID 71 (Y): CB 39.992 39.992 39.383 0.609 RESID 71 (Y): H 7.980 7.980 7.650 0.330 RESID 72 (I): N 111.832 111.832 116.588 -4.756 RESID 72 (I): HA 4.841 4.841 4.190 0.651 RESID 72 (I): C 171.643 171.643 175.068 -3.425 RESID 72 (I): CA 59.436 59.436 59.336 0.100 RESID 72 (I): CB 42.196 42.196 41.295 0.901 RESID 72 (I): H 7.229 7.229 7.308 -0.079 RESID 73 (D): N 120.903 120.903 123.274 -2.371 RESID 73 (D): HA 4.941 4.941 4.486 0.455 RESID 73 (D): C 173.021 173.021 175.700 -2.679 RESID 73 (D): CA 52.141 52.141 54.570 -2.429 RESID 73 (D): CB 41.300 41.300 41.385 -0.085 RESID 73 (D): H 8.401 8.401 8.670 -0.269 RESID 74 (D): N 123.004 123.004 116.815 6.189 RESID 74 (D): HA 4.879 4.879 4.702 0.177 RESID 74 (D): C 178.709 178.709 176.375 2.334 RESID 74 (D): CA 52.365 52.365 53.896 -1.531 RESID 74 (D): CB 41.747 41.747 41.437 0.310 RESID 74 (D): H 8.182 8.182 8.588 -0.406 RESID 75 (T): N 113.964 113.964 111.626 2.338 RESID 75 (T): HA 3.906 3.906 4.174 -0.268 RESID 75 (T): C 174.512 174.512 175.763 -1.251 RESID 75 (T): CA 65.218 65.218 64.130 1.088 RESID 75 (T): CB 69.754 69.754 68.987 0.767 RESID 75 (T): H 8.637 8.637 7.538 1.099 RESID 76 (M): N 120.492 120.492 116.526 3.966 RESID 76 (M): HA 4.557 4.557 4.383 0.174 RESID 76 (M): C 174.751 174.751 175.188 -0.437 RESID 76 (M): CA 56.146 56.146 56.192 -0.046 RESID 76 (M): CB 29.031 29.031 32.207 -3.176 RESID 76 (M): H 8.885 8.885 7.880 1.005 RESID 77 (L): N 123.094 123.094 122.658 0.436 RESID 77 (L): HA 4.526 4.526 4.383 0.143 RESID 77 (L): C 176.658 176.658 175.556 1.102 RESID 77 (L): CA 55.023 55.023 54.965 0.058 RESID 77 (L): CB 42.544 42.544 41.120 1.425 RESID 77 (L): H 7.255 7.255 7.622 -0.367 RESID 78 (T): N 115.997 115.997 119.102 -3.105 RESID 78 (T): HA 4.448 4.448 4.516 -0.068 RESID 78 (T): C 174.164 174.164 174.006 0.158 RESID 78 (T): CA 60.000 60.000 60.228 -0.228 RESID 78 (T): CB 71.404 71.404 71.020 0.384 RESID 78 (T): H 9.051 9.051 7.686 1.365 RESID 79 (D): N 122.460 122.460 124.998 -2.538 RESID 79 (D): HA 4.196 4.196 4.320 -0.124 RESID 79 (D): C 177.459 177.459 178.120 -0.661 RESID 79 (D): CA 58.036 58.036 57.816 0.220 RESID 79 (D): CB 39.497 39.497 40.552 -1.055 RESID 79 (D): H 8.851 8.851 8.785 0.066 RESID 80 (V): N 120.745 120.745 119.607 1.138 RESID 80 (V): HA 3.729 3.729 3.699 0.030 RESID 80 (V): C 177.490 177.490 177.603 -0.113 RESID 80 (V): CA 65.525 65.525 65.338 0.187 RESID 80 (V): CB 31.835 31.835 31.799 0.035 RESID 80 (V): H 7.901 7.901 7.459 0.442 RESID 81 (Q): N 122.889 122.889 119.612 3.277 RESID 81 (Q): HA 3.883 3.883 4.067 -0.184 RESID 81 (Q): C 178.087 178.087 178.164 -0.077 RESID 81 (Q): CA 58.704 58.704 58.814 -0.110 RESID 81 (Q): CB 28.913 28.913 28.125 0.788 RESID 81 (Q): H 7.496 7.496 8.361 -0.865 RESID 82 (R): N 120.341 120.341 118.976 1.365 RESID 82 (R): HA 3.386 3.386 3.965 -0.579 RESID 82 (R): C 175.551 175.551 178.585 -3.034 RESID 82 (R): CA 60.338 60.338 58.475 1.863 RESID 82 (R): CB 29.903 29.903 29.053 0.850 RESID 82 (R): H 8.353 8.353 8.001 0.352 RESID 83 (E): N 119.915 119.915 119.927 -0.012 RESID 83 (E): HA 4.100 4.100 4.055 0.045 RESID 83 (E): C 178.015 178.015 179.004 -0.989 RESID 83 (E): CA 59.418 59.418 59.782 -0.364 RESID 83 (E): CB 29.038 29.038 29.446 -0.408 RESID 83 (E): H 8.048 8.048 8.216 -0.168 RESID 84 (T): N 117.730 117.730 116.611 1.119 RESID 84 (T): HA 3.716 3.716 4.070 -0.354 RESID 84 (T): C 174.492 174.492 176.979 -2.487 RESID 84 (T): CA 66.232 66.232 67.382 -1.150 RESID 84 (T): CB 68.511 68.511 68.770 -0.259 RESID 84 (T): H 7.671 7.671 8.167 -0.496 RESID 85 (I): N 124.588 124.588 122.367 2.221 RESID 85 (I): HA 2.742 2.742 3.820 -1.078 RESID 85 (I): C 175.612 175.612 176.772 -1.160 RESID 85 (I): CA 63.623 63.623 64.799 -1.176 RESID 85 (I): CB 38.017 38.017 38.130 -0.113 RESID 85 (I): H 6.983 6.983 8.267 -1.284 RESID 86 (F): N 116.293 116.293 118.717 -2.424 RESID 86 (F): HA 4.204 4.204 4.213 -0.009 RESID 86 (F): C 177.062 177.062 176.444 0.618 RESID 86 (F): CA 59.315 59.315 60.542 -1.227 RESID 86 (F): CB 36.873 36.873 39.593 -2.720 RESID 86 (F): H 8.145 8.145 8.467 -0.322 RESID 87 (S): N 114.633 114.633 113.038 1.595 RESID 87 (S): HA 4.390 4.390 4.269 0.121 RESID 87 (S): C 174.046 174.046 174.658 -0.612 RESID 87 (S): CA 60.671 60.671 60.382 0.289 RESID 87 (S): CB 63.237 63.237 63.760 -0.523 RESID 87 (S): H 7.833 7.833 8.592 -0.759 RESID 88 (R): N 121.555 121.555 121.618 -0.063 RESID 88 (R): HA 4.465 4.465 4.388 0.077 RESID 88 (R): C 173.240 173.240 175.948 -2.708 RESID 88 (R): CA 55.084 55.084 55.746 -0.662 RESID 88 (R): CB 30.441 30.441 31.363 -0.922 RESID 88 (R): H 7.616 7.616 7.853 -0.237 RESID 89 (W): N 120.876 120.876 122.614 -1.738 RESID 89 (W): HA 5.433 5.433 4.481 0.952 RESID 89 (W): C 173.605 173.605 176.291 -2.686 RESID 89 (W): CA 51.065 51.065 57.371 -6.306 RESID 89 (W): CB 33.355 33.355 28.966 4.389 RESID 89 (W): H 7.608 7.608 8.696 -1.088 RESID 90 (P): HA 4.485 4.485 4.397 0.088 RESID 90 (P): C 175.311 175.311 176.200 -0.889 RESID 90 (P): CA 61.694 61.694 63.898 -2.204 RESID 90 (P): CB 34.413 34.413 33.059 1.354 RESID 91 (G): N 114.281 114.281 105.682 8.599 RESID 91 (G): C 171.114 171.114 172.415 -1.301 RESID 91 (G): CA 46.487 46.487 44.704 1.783 RESID 91 (G): H 9.473 9.473 8.035 1.438 RESID 92 (P): HA 4.527 4.527 4.356 0.171 RESID 92 (P): C 173.803 173.803 175.832 -2.029 RESID 92 (P): CA 63.037 63.037 63.684 -0.647 RESID 92 (P): CB 29.092 29.092 32.267 -3.175 RESID 93 (V): N 125.784 125.784 116.840 8.944 RESID 93 (V): HA 4.258 4.258 4.115 0.143 RESID 93 (V): C 171.889 171.889 174.170 -2.281 RESID 93 (V): CA 62.170 62.170 59.366 2.804 RESID 93 (V): CB 34.234 34.234 33.731 0.503 RESID 93 (V): H 8.807 8.807 7.222 1.585 RESID 94 (T): N 129.210 129.210 122.286 6.924 RESID 94 (T): HA 4.978 4.978 4.569 0.409 RESID 94 (T): C 171.973 171.973 173.363 -1.390 RESID 94 (T): CA 60.880 60.880 62.950 -2.070 RESID 94 (T): CB 69.782 69.782 69.449 0.333 RESID 94 (T): H 8.902 8.902 8.453 0.449 RESID 95 (F): N 125.763 125.763 125.834 -0.071 RESID 95 (F): HA 5.570 5.570 4.941 0.629 RESID 95 (F): C 174.118 174.118 175.093 -0.975 RESID 95 (F): CA 56.558 56.558 56.200 0.358 RESID 95 (F): CB 44.415 44.415 42.283 2.132 RESID 95 (F): H 9.750 9.750 8.093 1.657 RESID 96 (V): N 122.662 122.662 122.611 0.051 RESID 96 (V): HA 4.527 4.527 4.282 0.245 RESID 96 (V): C 174.794 174.794 175.234 -0.440 RESID 96 (V): CA 62.134 62.134 62.433 -0.299 RESID 96 (V): CB 32.127 32.127 31.143 0.984 RESID 96 (V): H 8.896 8.896 8.372 0.524 RESID 97 (F): N 132.248 132.248 128.747 3.501 RESID 97 (F): HA 4.857 4.857 4.838 0.019 RESID 97 (F): C 171.456 171.456 174.192 -2.736 RESID 97 (F): CA 55.502 55.502 55.770 -0.268 RESID 97 (F): CB 42.120 42.120 39.608 2.512 RESID 97 (F): H 9.319 9.319 8.398 0.921 RESID 98 (P): HA 3.884 3.884 4.823 -0.939 RESID 98 (P): C 172.793 172.793 175.720 -2.927 RESID 98 (P): CA 63.497 63.497 62.179 1.317 RESID 98 (P): CB 32.208 32.208 31.331 0.877 RESID 99 (A): N 126.126 126.126 127.947 -1.821 RESID 99 (A): HA 5.181 5.181 4.488 0.693 RESID 99 (A): C 173.850 173.850 176.304 -2.454 RESID 99 (A): CA 48.477 48.477 49.167 -0.690 RESID 99 (A): CB 20.123 20.123 18.870 1.253 RESID 99 (A): H 8.243 8.243 7.612 0.631 RESID 100 (P): C 175.808 175.808 175.663 0.145 RESID 100 (P): CA 61.719 61.719 62.610 -0.891 RESID 100 (P): CB 33.022 33.022 32.746 0.276 RESID 101 (A): N 123.863 123.863 122.971 0.892 RESID 101 (A): HA 4.009 4.009 4.505 -0.496 RESID 101 (A): C 176.502 176.502 178.104 -1.602 RESID 101 (A): CA 54.332 54.332 51.732 2.600 RESID 101 (A): CB 18.247 18.247 18.941 -0.694 RESID 101 (A): H 8.817 8.817 8.116 0.701 RESID 102 (T): N 135.451 135.451 110.808 24.643 RESID 102 (T): HA 3.883 3.883 4.167 -0.284 RESID 102 (T): C 174.834 174.834 174.908 -0.074 RESID 102 (T): CA 61.910 61.910 64.266 -2.356 RESID 102 (T): CB 68.732 68.732 69.171 -0.439 RESID 102 (T): H 6.937 6.937 7.992 -1.055 RESID 103 (T): N 125.315 125.315 112.421 12.894 RESID 103 (T): HA 4.283 4.283 4.477 -0.194 RESID 103 (T): C 170.368 170.368 172.896 -2.528 RESID 103 (T): CA 62.058 62.058 61.943 0.115 RESID 103 (T): CB 68.276 68.276 68.599 -0.323 RESID 103 (T): H 7.700 7.700 7.719 -0.019 RESID 104 (P): C 176.665 176.665 176.137 0.528 RESID 104 (P): CA 62.856 62.856 62.881 -0.025 RESID 104 (P): CB 30.340 30.340 32.517 -2.176 RESID 105 (R): N 123.437 123.437 115.054 8.383 RESID 105 (R): HA 4.698 4.698 4.317 0.381 RESID 105 (R): C 177.178 177.178 175.517 1.661 RESID 105 (R): CA 55.813 55.813 56.967 -1.154 RESID 105 (R): CB 30.248 30.248 30.738 -0.489 RESID 105 (R): H 8.871 8.871 8.484 0.387 RESID 106 (W): N 115.137 115.137 118.823 -3.686 RESID 106 (W): HA 4.473 4.473 4.663 -0.190 RESID 106 (W): C 173.869 173.869 176.209 -2.340 RESID 106 (W): CA 58.917 58.917 58.409 0.508 RESID 106 (W): CB 25.124 25.124 28.381 -3.257 RESID 106 (W): H 6.556 6.556 7.764 -1.208 RESID 107 (L): N 119.252 119.252 112.867 6.385 RESID 107 (L): HA 4.663 4.663 4.129 0.534 RESID 107 (L): C 175.213 175.213 176.867 -1.654 RESID 107 (L): CA 53.023 53.023 55.566 -2.543 RESID 107 (L): CB 45.941 45.941 40.427 5.514 RESID 107 (L): H 7.048 7.048 7.357 -0.309 RESID 108 (T): N 106.849 106.849 109.025 -2.176 RESID 108 (T): HA 4.240 4.240 4.638 -0.398 RESID 108 (T): C 178.353 178.353 175.266 3.087 RESID 108 (T): CA 63.325 63.325 62.764 0.561 RESID 108 (T): CB 69.149 69.149 72.338 -3.189 RESID 108 (T): H 7.240 7.240 7.345 -0.105 RESID 109 (G): N 113.488 113.488 110.279 3.209 RESID 109 (G): C 174.689 174.689 173.774 0.915 RESID 109 (G): CA 46.182 46.182 46.392 -0.210 RESID 109 (G): H 8.415 8.415 8.789 -0.374 RESID 110 (R): N 124.617 124.617 118.554 6.063 RESID 110 (R): HA 4.258 4.258 4.556 -0.298 RESID 110 (R): C 173.194 173.194 174.866 -1.672 RESID 110 (R): CA 56.244 56.244 55.700 0.544 RESID 110 (R): CB 29.134 29.134 31.229 -2.095 RESID 110 (R): H 8.609 8.609 7.814 0.795 RESID 111 (F): N 122.359 122.359 119.542 2.817 RESID 111 (F): HA 4.569 4.569 4.557 0.012 RESID 111 (F): C 173.290 173.290 173.910 -0.620 RESID 111 (F): CA 57.377 57.377 57.628 -0.251 RESID 111 (F): CB 40.943 40.943 40.803 0.140 RESID 111 (F): H 7.214 7.214 7.849 -0.635 RESID 112 (D): N 123.218 123.218 118.558 4.660 RESID 112 (D): HA 5.128 5.128 4.761 0.367 RESID 112 (D): C 173.995 173.995 174.424 -0.429 RESID 112 (D): CA 52.968 52.968 53.158 -0.190 RESID 112 (D): CB 39.898 39.898 40.385 -0.487 RESID 112 (D): H 8.633 8.633 6.964 1.669 RESID 113 (S): N 113.789 113.789 114.579 -0.790 RESID 113 (S): HA 5.201 5.201 5.557 -0.356 RESID 113 (S): C 170.482 170.482 172.677 -2.195 RESID 113 (S): CA 56.655 56.655 57.384 -0.729 RESID 113 (S): CB 66.545 66.545 66.346 0.199 RESID 113 (S): H 7.334 7.334 7.784 -0.450 RESID 114 (L): N 123.585 123.585 115.045 8.540 RESID 114 (L): HA 4.607 4.607 4.894 -0.287 RESID 114 (L): C 172.006 172.006 175.126 -3.120 RESID 114 (L): CA 54.393 54.393 55.005 -0.612 RESID 114 (L): CB 47.897 47.897 45.341 2.556 RESID 114 (L): H 9.596 9.596 8.646 0.950 RESID 115 (A): N 134.098 134.098 123.806 10.292 RESID 115 (A): HA 5.040 5.040 4.639 0.401 RESID 115 (A): C 174.244 174.244 176.410 -2.166 RESID 115 (A): CA 50.771 50.771 51.920 -1.149 RESID 115 (A): CB 20.440 20.440 19.343 1.097 RESID 115 (A): H 8.710 8.710 8.802 -0.092 RESID 116 (V): N 114.917 114.917 122.923 -8.006 RESID 116 (V): HA 5.804 5.804 4.969 0.835 RESID 116 (V): C 173.384 173.384 173.533 -0.149 RESID 116 (V): CA 58.466 58.466 60.131 -1.665 RESID 116 (V): CB 35.919 35.919 35.841 0.078 RESID 116 (V): H 9.200 9.200 7.970 1.230 RESID 117 (R): N 123.415 123.415 123.468 -0.053 RESID 117 (R): HA 4.957 4.957 4.816 0.141 RESID 117 (R): C 171.643 171.643 173.417 -1.774 RESID 117 (R): CA 57.332 57.332 55.000 2.332 RESID 117 (R): CB 37.434 37.434 34.954 2.480 RESID 117 (R): H 8.914 8.914 8.885 0.029 RESID 118 (V): HA 3.768 3.768 5.242 -1.474 RESID 118 (V): C 172.451 172.451 174.588 -2.137 RESID 118 (V): CA 60.850 60.850 60.917 -0.067 RESID 118 (V): CB 30.634 30.634 34.690 -4.056 RESID 119 (T): N 119.817 119.817 119.489 0.328 RESID 119 (T): HA 4.445 4.445 4.722 -0.277 RESID 119 (T): C 169.695 169.695 172.556 -2.861 RESID 119 (T): CA 60.303 60.303 60.902 -0.599 RESID 119 (T): CB 69.547 69.547 70.629 -1.082 RESID 119 (T): H 7.220 7.220 8.747 -1.527 RESID 120 (D): N 123.103 123.103 126.092 -2.989 RESID 120 (D): HA 4.430 4.430 4.911 -0.481 RESID 120 (D): C 176.222 176.222 174.431 1.791 RESID 120 (D): CA 51.852 51.852 53.827 -1.974 RESID 120 (D): CB 41.222 41.222 40.570 0.652 RESID 120 (D): H 8.543 8.543 8.704 -0.161 RESID 121 (H): N 130.229 130.229 119.988 10.241 RESID 121 (H): C 173.663 173.663 173.229 0.434 RESID 121 (H): CA 56.695 56.695 56.449 0.246 RESID 121 (H): CB 31.574 31.574 29.893 1.681 RESID 121 (H): H 8.748 8.748 8.524 0.224 RESID 122 (P): HA 3.819 3.819 4.424 -0.605 RESID 122 (P): C 173.058 173.058 177.455 -4.397 RESID 122 (P): CA 65.226 65.226 61.534 3.692 RESID 122 (P): CB 32.133 32.133 32.848 -0.715 RESID 123 (L): N 123.630 123.630 120.240 3.390 RESID 123 (L): HA 4.275 4.275 4.188 0.087 RESID 123 (L): C 176.924 176.924 178.291 -1.367 RESID 123 (L): CA 57.006 57.006 55.751 1.255 RESID 123 (L): CB 42.237 42.237 41.809 0.429 RESID 123 (L): H 8.740 8.740 8.414 0.326 RESID 124 (V): N 121.948 121.948 118.440 3.508 RESID 124 (V): HA 3.185 3.185 3.691 -0.506 RESID 124 (V): C 176.687 176.687 177.311 -0.624 RESID 124 (V): CA 66.715 66.715 66.172 0.543 RESID 124 (V): CB 31.223 31.223 31.238 -0.015 RESID 124 (V): H 7.485 7.485 7.808 -0.323 RESID 125 (V): N 120.958 120.958 117.752 3.206 RESID 125 (V): HA 3.130 3.130 3.587 -0.457 RESID 125 (V): C 175.870 175.870 177.561 -1.691 RESID 125 (V): CA 67.653 67.653 66.540 1.113 RESID 125 (V): CB 31.800 31.800 30.809 0.991 RESID 125 (V): H 8.539 8.539 7.323 1.216 RESID 126 (A): N 121.912 121.912 122.694 -0.782 RESID 126 (A): HA 3.986 3.986 3.943 0.043 RESID 126 (A): C 179.476 179.476 179.831 -0.355 RESID 126 (A): CA 55.299 55.299 55.032 0.267 RESID 126 (A): CB 18.011 18.011 18.150 -0.139 RESID 126 (A): H 7.445 7.445 8.233 -0.788 RESID 127 (L): N 123.493 123.493 119.359 4.134 RESID 127 (L): HA 3.956 3.956 4.198 -0.242 RESID 127 (L): C 176.544 176.544 178.653 -2.109 RESID 127 (L): CA 58.538 58.538 57.245 1.293 RESID 127 (L): CB 42.361 42.361 41.858 0.503 RESID 127 (L): H 8.669 8.669 7.752 0.917 RESID 128 (C): N 118.765 118.765 118.080 0.685 RESID 128 (C): HA 4.196 4.196 4.287 -0.091 RESID 128 (C): C 177.798 177.798 177.261 0.537 RESID 128 (C): CA 65.208 65.208 62.977 2.231 RESID 128 (C): CB 26.945 26.945 27.712 -0.767 RESID 128 (C): H 9.001 9.001 8.818 0.183 RESID 129 (Q): N 122.609 122.609 120.621 1.988 RESID 129 (Q): HA 3.804 3.804 3.979 -0.175 RESID 129 (Q): C 176.678 176.678 177.939 -1.261 RESID 129 (Q): CA 59.381 59.381 58.691 0.690 RESID 129 (Q): CB 28.109 28.109 27.357 0.752 RESID 129 (Q): H 8.853 8.853 8.940 -0.087 RESID 130 (A): N 122.827 122.827 122.519 0.308 RESID 130 (A): HA 4.057 4.057 4.089 -0.032 RESID 130 (A): C 177.984 177.984 179.686 -1.702 RESID 130 (A): CA 54.528 54.528 54.532 -0.004 RESID 130 (A): CB 18.767 18.767 18.107 0.660 RESID 130 (A): H 7.779 7.779 7.745 0.034 RESID 131 (Y): N 120.835 120.835 119.876 0.959 RESID 131 (Y): HA 4.449 4.449 4.234 0.215 RESID 131 (Y): C 175.445 175.445 177.078 -1.633 RESID 131 (Y): CA 57.732 57.732 59.754 -2.022 RESID 131 (Y): CB 39.526 39.526 39.012 0.514 RESID 131 (Y): H 8.961 8.961 7.857 1.104 RESID 132 (G): N 105.241 105.241 104.536 0.705 RESID 132 (G): C 171.502 171.502 174.008 -2.506 RESID 132 (G): CA 44.783 44.783 45.164 -0.381 RESID 132 (G): H 8.031 8.031 8.073 -0.042 RESID 133 (K): N 120.840 120.840 118.661 2.179 RESID 133 (K): HA 4.594 4.594 4.778 -0.184 RESID 133 (K): C 169.249 169.249 173.948 -4.699 RESID 133 (K): CA 54.472 54.472 53.218 1.254 RESID 133 (K): CB 33.454 33.454 35.282 -1.828 RESID 133 (K): H 7.577 7.577 7.623 -0.046 RESID 134 (P): HA 4.733 4.733 4.328 0.405 RESID 134 (P): C 171.449 171.449 175.493 -4.044 RESID 134 (P): CA 62.111 62.111 63.472 -1.361 RESID 134 (P): CB 33.825 33.825 32.324 1.501 RESID 135 (L): N 113.273 113.273 121.741 -8.468 RESID 135 (L): HA 4.799 4.799 5.071 -0.272 RESID 135 (L): C 177.456 177.456 176.151 1.305 RESID 135 (L): CA 52.729 52.729 52.977 -0.249 RESID 135 (L): CB 45.694 45.694 45.757 -0.063 RESID 135 (L): H 8.047 8.047 8.423 -0.376 RESID 136 (V): N 121.108 121.108 124.016 -2.908 RESID 136 (V): HA 4.373 4.373 4.053 0.320 RESID 136 (V): C 174.541 174.541 174.318 0.223 RESID 136 (V): CA 63.623 63.623 62.691 0.933 RESID 136 (V): CB 32.755 32.755 32.617 0.138 RESID 136 (V): H 7.445 7.445 8.288 -0.843 RESID 137 (S): N 122.661 122.661 121.966 0.695 RESID 137 (S): HA 4.884 4.884 5.025 -0.141 RESID 137 (S): C 172.078 172.078 173.544 -1.466 RESID 137 (S): CA 58.578 58.578 56.479 2.099 RESID 137 (S): CB 66.225 66.225 64.571 1.654 RESID 137 (S): H 8.949 8.949 8.515 0.434 RESID 138 (T): N 123.977 123.977 122.884 1.093 RESID 138 (T): HA 4.732 4.732 4.696 0.036 RESID 138 (T): C 171.239 171.239 173.647 -2.408 RESID 138 (T): CA 59.571 59.571 60.332 -0.761 RESID 138 (T): CB 69.570 69.570 72.102 -2.532 RESID 138 (T): H 8.361 8.361 8.896 -0.535 RESID 139 (S): HA 4.097 4.097 4.362 -0.265 RESID 139 (S): C 174.145 174.145 174.553 -0.408 RESID 139 (S): CA 60.310 60.310 58.931 1.379 RESID 139 (S): CB 63.580 63.580 63.714 -0.134 RESID 140 (A): N 127.002 127.002 128.106 -1.104 RESID 140 (A): HA 4.292 4.292 4.176 0.116 RESID 140 (A): C 171.873 171.873 175.845 -3.972 RESID 140 (A): CA 51.170 51.170 52.676 -1.506 RESID 140 (A): CB 17.031 17.031 17.344 -0.313 RESID 140 (A): H 8.890 8.890 8.876 0.014 RESID 141 (N): N 122.123 122.123 119.816 2.307 RESID 141 (N): HA 4.977 4.977 4.988 -0.011 RESID 141 (N): C 173.216 173.216 173.510 -0.294 RESID 141 (N): CA 53.779 53.779 52.584 1.195 RESID 141 (N): CB 40.556 40.556 40.553 0.002 RESID 141 (N): H 7.493 7.493 8.155 -0.662 RESID 142 (L): N 123.208 123.208 119.164 4.044 RESID 142 (L): HA 4.275 4.275 4.772 -0.497 RESID 142 (L): C 176.482 176.482 177.127 -0.645 RESID 142 (L): CA 53.429 53.429 53.691 -0.262 RESID 142 (L): CB 41.651 41.651 45.548 -3.897 RESID 142 (L): H 8.213 8.213 8.293 -0.080 RESID 143 (S): N 117.319 117.319 113.983 3.336 RESID 143 (S): HA 3.992 3.992 4.371 -0.379 RESID 143 (S): C 175.186 175.186 175.348 -0.162 RESID 143 (S): CA 60.151 60.151 60.239 -0.088 RESID 143 (S): CB 62.682 62.682 63.281 -0.599 RESID 143 (S): H 8.935 8.935 8.425 0.510 RESID 144 (G): N 116.524 116.524 107.711 8.813 RESID 144 (G): C 172.244 172.244 173.459 -1.215 RESID 144 (G): CA 45.389 45.389 45.026 0.362 RESID 144 (G): H 8.898 8.898 8.135 0.763 RESID 145 (L): N 124.304 124.304 124.113 0.191 RESID 145 (L): HA 4.782 4.782 4.763 0.019 RESID 145 (L): C 172.917 172.917 175.185 -2.268 RESID 145 (L): CA 52.557 52.557 52.413 0.144 RESID 145 (L): CB 40.319 40.319 42.406 -2.087 RESID 145 (L): H 7.930 7.930 7.808 0.122 RESID 147 (P): C 175.700 175.700 176.723 -1.023 RESID 147 (P): CA 62.617 62.617 62.546 0.071 RESID 147 (P): CB 32.576 32.576 32.620 -0.044 RESID 148 (C): N 122.919 122.919 119.520 3.399 RESID 148 (C): HA 4.473 4.473 4.869 -0.396 RESID 148 (C): C 174.213 174.213 175.343 -1.130 RESID 148 (C): CA 60.338 60.338 57.473 2.865 RESID 148 (C): CB 31.176 31.176 27.729 3.447 RESID 148 (C): H 8.380 8.380 8.262 0.118 RESID 149 (R): N 123.553 123.553 123.269 0.284 RESID 149 (R): HA 4.468 4.468 4.122 0.346 RESID 149 (R): C 173.394 173.394 175.156 -1.762 RESID 149 (R): CA 57.222 57.222 58.457 -1.235 RESID 149 (R): CB 32.420 32.420 30.459 1.962 RESID 149 (R): H 9.767 9.767 8.333 1.434 RESID 150 (T): N 108.055 108.055 107.610 0.445 RESID 150 (T): HA 4.905 4.905 3.881 1.024 RESID 150 (T): C 172.896 172.896 174.925 -2.029 RESID 150 (T): CA 58.419 58.419 59.905 -1.486 RESID 150 (T): CB 73.440 73.440 71.957 1.483 RESID 150 (T): H 7.056 7.056 7.179 -0.123 RESID 151 (V): N 122.603 122.603 117.857 4.746 RESID 151 (V): C 175.607 175.607 176.663 -1.056 RESID 151 (V): CA 66.251 66.251 65.458 0.793 RESID 151 (V): CB 31.676 31.676 31.123 0.553 RESID 151 (V): H 8.697 8.697 8.422 0.275 RESID 152 (D): N 120.304 120.304 119.296 1.008 RESID 152 (D): HA 4.208 4.208 4.261 -0.053 RESID 152 (D): C 178.056 178.056 178.104 -0.048 RESID 152 (D): CA 57.609 57.609 57.326 0.283 RESID 152 (D): CB 40.096 40.096 40.106 -0.010 RESID 152 (D): H 8.060 8.060 7.943 0.117 RESID 153 (E): N 122.287 122.287 120.470 1.817 RESID 153 (E): HA 3.974 3.974 4.080 -0.106 RESID 153 (E): C 177.497 177.497 178.747 -1.250 RESID 153 (E): CA 59.610 59.610 59.002 0.609 RESID 153 (E): CB 29.286 29.286 29.493 -0.207 RESID 153 (E): H 7.752 7.752 8.113 -0.361 RESID 154 (V): N 121.854 121.854 120.101 1.753 RESID 154 (V): HA 3.917 3.917 3.797 0.120 RESID 154 (V): C 176.989 176.989 177.699 -0.710 RESID 154 (V): CA 66.407 66.407 65.781 0.626 RESID 154 (V): CB 30.880 30.880 31.724 -0.844 RESID 154 (V): H 7.534 7.534 7.878 -0.344 RESID 155 (R): N 120.258 120.258 120.239 0.019 RESID 155 (R): HA 3.806 3.806 4.299 -0.493 RESID 155 (R): C 177.648 177.648 178.304 -0.656 RESID 155 (R): CA 58.904 58.904 59.205 -0.301 RESID 155 (R): CB 29.825 29.825 29.818 0.007 RESID 155 (R): H 8.180 8.180 7.843 0.337 RESID 156 (A): N 123.373 123.373 121.349 2.024 RESID 156 (A): HA 3.998 3.998 4.161 -0.163 RESID 156 (A): C 177.874 177.874 179.470 -1.596 RESID 156 (A): CA 54.785 54.785 53.982 0.803 RESID 156 (A): CB 18.125 18.125 18.285 -0.160 RESID 156 (A): H 7.762 7.762 7.990 -0.228 RESID 157 (Q): N 117.053 117.053 117.108 -0.055 RESID 157 (Q): HA 3.898 3.898 4.040 -0.142 RESID 157 (Q): C 175.684 175.684 176.946 -1.262 RESID 157 (Q): CA 59.242 59.242 58.004 1.238 RESID 157 (Q): CB 30.256 30.256 29.753 0.503 RESID 157 (Q): H 7.542 7.542 8.054 -0.512 RESID 158 (F): N 115.624 115.624 115.214 0.410 RESID 158 (F): HA 4.007 4.007 4.732 -0.725 RESID 158 (F): C 174.990 174.990 175.804 -0.814 RESID 158 (F): CA 58.835 58.835 58.642 0.193 RESID 158 (F): CB 38.720 38.720 40.661 -1.941 RESID 158 (F): H 8.819 8.819 8.663 0.156 RESID 159 (G): N 111.409 111.409 107.962 3.447 RESID 159 (G): C 173.290 173.290 174.767 -1.477 RESID 159 (G): CA 44.494 44.494 44.873 -0.379 RESID 159 (G): H 7.449 7.449 7.754 -0.305 RESID 160 (A): N 124.308 124.308 123.264 1.044 RESID 160 (A): HA 3.801 3.801 4.169 -0.368 RESID 160 (A): C 177.072 177.072 178.019 -0.947 RESID 160 (A): CA 55.117 55.117 54.485 0.632 RESID 160 (A): CB 18.583 18.583 19.143 -0.560 RESID 160 (A): H 8.404 8.404 7.628 0.776 RESID 161 (A): N 119.400 119.400 116.799 2.601 RESID 161 (A): HA 4.386 4.386 3.912 0.474 RESID 161 (A): C 176.067 176.067 176.049 0.018 RESID 161 (A): CA 51.133 51.133 52.598 -1.465 RESID 161 (A): CB 18.726 18.726 17.883 0.843 RESID 161 (A): H 8.386 8.386 8.377 0.009 RESID 162 (F): N 127.462 127.462 113.603 13.859 RESID 162 (F): HA 4.360 4.360 4.586 -0.226 RESID 162 (F): C 172.700 172.700 174.147 -1.447 RESID 162 (F): CA 57.939 57.939 59.348 -1.409 RESID 162 (F): CB 40.230 40.230 38.830 1.400 RESID 162 (F): H 7.581 7.581 7.863 -0.282 RESID 163 (P): HA 4.335 4.335 4.572 -0.237 RESID 163 (P): C 173.089 173.089 175.037 -1.948 RESID 163 (P): CA 63.211 63.211 63.496 -0.285 RESID 163 (P): CB 31.047 31.047 29.593 1.454 RESID 164 (V): N 124.556 124.556 111.162 13.394 RESID 164 (V): HA 4.954 4.954 4.474 0.480 RESID 164 (V): C 173.228 173.228 174.162 -0.934 RESID 164 (V): CA 58.672 58.672 59.381 -0.709 RESID 164 (V): CB 35.060 35.060 35.510 -0.450 RESID 164 (V): H 8.047 8.047 7.509 0.538 RESID 165 (V): N 132.621 132.621 118.903 13.718 RESID 165 (V): HA 4.383 4.383 4.453 -0.070 RESID 165 (V): C 171.674 171.674 174.018 -2.344 RESID 165 (V): CA 59.631 59.631 59.464 0.167 RESID 165 (V): CB 32.569 32.569 31.415 1.155 RESID 165 (V): H 8.854 8.854 8.414 0.440 RESID 166 (P): HA 4.116 4.116 4.168 -0.052 RESID 166 (P): C 174.005 174.005 176.367 -2.362 RESID 166 (P): CA 62.670 62.670 63.821 -1.151 RESID 166 (P): CB 32.127 32.127 32.153 -0.026 RESID 167 (G): N 106.326 106.326 108.655 -2.329 RESID 167 (G): C 170.058 170.058 172.352 -2.294 RESID 167 (G): CA 44.270 44.270 45.126 -0.856 RESID 167 (G): H 7.099 7.099 8.048 -0.949 RESID 168 (E): N 119.375 119.375 118.562 0.813 RESID 168 (E): HA 4.939 4.939 5.005 -0.066 RESID 168 (E): C 176.492 176.492 174.710 1.782 RESID 168 (E): CA 54.669 54.669 55.941 -1.272 RESID 168 (E): CB 32.544 32.544 31.877 0.667 RESID 168 (E): H 8.534 8.534 8.570 -0.036 RESID 169 (T): N 113.112 113.112 117.769 -4.657 RESID 169 (T): HA 4.436 4.436 4.565 -0.129 RESID 169 (T): C 173.498 173.498 173.022 0.476 RESID 169 (T): CA 61.481 61.481 61.902 -0.421 RESID 169 (T): CB 70.152 70.152 69.771 0.381 RESID 169 (T): H 8.724 8.724 8.456 0.268 RESID 170 (G): N 108.019 108.019 112.197 -4.178 RESID 170 (G): C 173.724 173.724 172.918 0.806 RESID 170 (G): CA 46.089 46.089 45.442 0.647 RESID 170 (G): H 8.407 8.407 8.613 -0.206 RESID 171 (G): N 108.426 108.426 110.190 -1.764 RESID 171 (G): C 173.321 173.321 174.457 -1.136 RESID 171 (G): CA 45.900 45.900 44.831 1.069 RESID 171 (G): H 7.918 7.918 8.347 -0.429 RESID 172 (R): N 121.603 121.603 118.764 2.839 RESID 172 (R): HA 4.282 4.282 3.831 0.451 RESID 172 (R): C 175.010 175.010 175.419 -0.409 RESID 172 (R): CA 56.194 56.194 56.326 -0.132 RESID 172 (R): CB 30.604 30.604 29.010 1.594 RESID 172 (R): H 8.005 8.005 7.950 0.055 RESID 173 (L): N 123.359 123.359 117.943 5.416 RESID 173 (L): HA 4.197 4.197 4.131 0.066 RESID 173 (L): C 175.601 175.601 177.031 -1.430 RESID 173 (L): CA 56.128 56.128 55.773 0.355 RESID 173 (L): CB 42.844 42.844 42.667 0.177 RESID 173 (L): H 8.458 8.458 7.695 0.763 RESID 174 (N): N 118.703 118.703 117.566 1.137 RESID 174 (N): HA 5.082 5.082 4.787 0.295 RESID 174 (N): C 170.928 170.928 174.169 -3.241 RESID 174 (N): CA 51.065 51.065 52.380 -1.315 RESID 174 (N): CB 39.723 39.723 37.935 1.788 RESID 174 (N): H 7.920 7.920 8.489 -0.569 RESID 175 (P): HA 5.107 5.107 4.367 0.740 RESID 175 (P): C 174.798 174.798 175.977 -1.179 RESID 175 (P): CA 62.540 62.540 63.846 -1.306 RESID 175 (P): CB 32.325 32.325 32.193 0.132 RESID 176 (S): N 119.226 119.226 113.424 5.802 RESID 176 (S): HA 4.107 4.107 4.486 -0.379 RESID 176 (S): C 173.269 173.269 173.397 -0.128 RESID 176 (S): CA 59.755 59.755 57.782 1.973 RESID 176 (S): CB 64.075 64.075 65.550 -1.475 RESID 176 (S): H 8.429 8.429 7.441 0.988 RESID 177 (E): N 127.233 127.233 124.187 3.046 RESID 177 (E): HA 4.527 4.527 4.514 0.013 RESID 177 (E): C 172.752 172.752 175.114 -2.362 RESID 177 (E): CA 56.133 56.133 55.519 0.614 RESID 177 (E): CB 31.251 31.251 29.636 1.615 RESID 177 (E): H 8.075 8.075 8.698 -0.623 RESID 178 (I): N 124.536 124.536 120.708 3.828 RESID 178 (I): HA 4.773 4.773 4.780 -0.007 RESID 178 (I): C 174.097 174.097 175.080 -0.983 RESID 178 (I): CA 60.257 60.257 60.033 0.224 RESID 178 (I): CB 39.202 39.202 39.856 -0.654 RESID 178 (I): H 8.388 8.388 7.275 1.113 RESID 179 (R): N 127.001 127.001 126.360 0.641 RESID 179 (R): HA 4.888 4.888 4.865 0.023 RESID 179 (R): C 173.066 173.066 173.985 -0.919 RESID 179 (R): CA 53.857 53.857 54.053 -0.196 RESID 179 (R): CB 35.040 35.040 34.407 0.633 RESID 179 (R): H 8.859 8.859 8.494 0.365 RESID 180 (D): N 123.986 123.986 120.245 3.741 RESID 180 (D): HA 4.450 4.450 4.746 -0.296 RESID 180 (D): C 176.171 176.171 176.597 -0.426 RESID 180 (D): CA 54.502 54.502 53.763 0.739 RESID 180 (D): CB 43.459 43.459 41.088 2.371 RESID 180 (D): H 8.727 8.727 8.904 -0.177 RESID 181 (A): N 130.994 130.994 129.311 1.683 RESID 181 (A): HA 3.517 3.517 3.959 -0.442 RESID 181 (A): C 175.373 175.373 178.479 -3.106 RESID 181 (A): CA 55.196 55.196 54.147 1.049 RESID 181 (A): CB 18.266 18.266 18.311 -0.045 RESID 181 (A): H 8.741 8.741 8.532 0.209 RESID 182 (L): N 114.377 114.377 117.305 -2.928 RESID 182 (L): HA 4.019 4.019 4.129 -0.110 RESID 182 (L): C 178.118 178.118 178.555 -0.437 RESID 182 (L): CA 56.586 56.586 57.233 -0.646 RESID 182 (L): CB 41.092 41.092 41.309 -0.217 RESID 182 (L): H 8.324 8.324 7.960 0.364 RESID 183 (T): N 107.179 107.179 109.780 -2.601 RESID 183 (T): HA 4.397 4.397 4.364 0.033 RESID 183 (T): C 175.103 175.103 175.881 -0.778 RESID 183 (T): CA 61.290 61.290 62.200 -0.910 RESID 183 (T): CB 71.039 71.039 70.751 0.288 RESID 183 (T): H 7.582 7.582 7.594 -0.012 RESID 184 (G): N 112.846 112.846 112.222 0.624 RESID 184 (G): C 172.192 172.192 174.555 -2.363 RESID 184 (G): CA 45.794 45.794 45.615 0.179 RESID 184 (G): H 8.382 8.382 8.310 0.072 RESID 185 (E): N 122.081 122.081 118.844 3.237 RESID 185 (E): HA 4.180 4.180 4.212 -0.032 RESID 185 (E): C 174.503 174.503 176.452 -1.949 RESID 185 (E): CA 55.488 55.488 56.118 -0.630 RESID 185 (E): CB 31.102 31.102 30.163 0.939 RESID 185 (E): H 7.937 7.937 7.501 0.436 RESID 186 (L): N 122.997 122.997 119.917 3.080 RESID 186 (L): HA 4.271 4.271 4.264 0.007 RESID 186 (L): C 175.746 175.746 176.034 -0.288 RESID 186 (L): CA 56.077 56.077 54.911 1.166 RESID 186 (L): CB 41.827 41.827 42.514 -0.687 RESID 186 (L): H 8.615 8.615 7.999 0.616 RESID 187 (F): N 127.401 127.401 119.764 7.637 RESID 187 (F): HA 4.390 4.390 4.750 -0.360 RESID 187 (F): C 173.366 173.366 175.295 -1.929 RESID 187 (F): CA 57.746 57.746 57.124 0.622 RESID 187 (F): CB 40.835 40.835 38.889 1.946 RESID 187 (F): H 8.798 8.798 8.307 0.491 RESID 188 (R): N 127.470 127.470 124.924 2.546 RESID 188 (R): HA 4.174 4.174 4.366 -0.192 RESID 188 (R): C 173.290 173.290 176.432 -3.142 RESID 188 (R): CA 55.338 55.338 56.891 -1.553 RESID 188 (R): CB 31.080 31.080 30.936 0.145 RESID 188 (R): H 8.019 8.019 8.530 -0.511 RESID 189 (Q): N 124.578 124.578 121.725 2.853 RESID 189 (Q): HA 4.071 4.071 4.390 -0.319 RESID 189 (Q): C 173.819 173.819 174.691 -0.872 RESID 189 (Q): CA 55.784 55.784 55.898 -0.114 RESID 189 (Q): CB 29.808 29.808 29.593 0.215 RESID 189 (Q): H 8.174 8.174 8.885 -0.711 N HA C CA CB H RESID 4 (N): 2.669 0.103 -2.992 -1.502 0.433 0.044 RESID 5 (L): 3.110 0.062 -1.675 -1.364 0.140 0.460 RESID 6 (Q): 3.524 0.163 -2.688 -1.295 0.329 0.241 RESID 7 (R): 2.196 -0.027 -1.583 -0.520 -0.083 0.078 RESID 8 (D): 2.425 -0.101 -1.862 -1.290 0.094 0.031 RESID 9 (A): 3.191 0.113 -0.272 -0.511 0.225 0.230 RESID 10 (I): 2.496 -0.142 -2.481 -0.438 -0.503 0.153 RESID 11 (A): 1.263 -0.022 -0.250 0.226 -0.295 -0.613 RESID 12 (A): -0.247 0.090 -0.239 -0.288 -0.752 -0.273 RESID 13 (A): 0.865 -0.236 -1.875 -0.492 -0.489 0.064 RESID 14 (I): 6.349 -0.627 -1.269 0.555 0.237 0.094 RESID 15 (D): -0.467 0.028 -1.478 0.088 -0.644 -0.852 RESID 16 (V): 1.564 -0.161 -0.230 0.360 -0.596 -0.793 RESID 17 (L): 2.273 0.308 3.670 -0.303 -1.196 0.627 RESID 18 (N): 5.548 0.097 -2.623 0.045 -0.890 0.820 RESID 19 (E): 3.841 0.178 -2.683 -1.213 -0.563 -0.809 RESID 20 (E): -4.849 -0.099 -1.638 0.227 -1.487 -0.361 RESID 21 (R): -0.978 0.145 0.112 -0.373 2.061 -0.865 RESID 22 (V): -0.409 -0.580 -1.855 1.390 -0.090 -0.897 RESID 23 (I): -4.243 0.077 -1.744 0.436 1.418 -0.730 RESID 24 (A): 0.343 1.395 -1.074 -2.621 3.166 -0.018 RESID 25 (Y): -7.493 0.102 -4.332 -0.362 -6.153 -0.695 RESID 26 (P): ----- -0.865 -2.498 -0.001 -2.112 ----- RESID 27 (T): -9.872 -0.456 -1.959 -0.088 -2.409 -1.397 RESID 28 (E): -0.997 ----- -3.116 3.244 -1.142 1.629 RESID 29 (A): -0.661 0.604 -1.915 -1.927 3.106 1.045 RESID 30 (V): -7.995 0.650 0.953 -2.858 2.140 -0.197 RESID 31 (F): -0.361 0.041 -2.997 -0.615 0.071 0.560 RESID 32 (G): 2.672 ----- -0.616 -1.811 ----- 0.747 RESID 33 (V): -2.186 -0.099 -0.670 0.288 -0.739 -0.190 RESID 34 (G): 0.651 ----- -2.697 1.544 ----- -0.034 RESID 35 (C): -5.216 -0.025 -3.059 -1.201 1.152 -1.636 RESID 36 (D): 0.744 ----- -1.492 0.005 2.540 -0.060 RESID 37 (P): ----- 0.259 -2.536 -1.160 0.636 ----- RESID 38 (D): 0.652 0.481 -1.706 -0.743 1.015 -0.575 RESID 39 (S): 0.341 0.182 -4.017 -3.369 -1.480 -0.523 RESID 40 (E): 6.239 ----- -1.920 -0.197 -0.203 -0.500 RESID 41 (T): 0.005 -0.538 -0.976 0.336 0.197 -0.432 RESID 42 (A): 4.196 -0.324 -2.038 0.385 1.039 0.904 RESID 43 (V): -0.025 0.217 -0.643 0.826 -0.609 0.241 RESID 44 (M): 0.617 0.252 0.948 -1.929 -2.745 0.654 RESID 45 (R): 3.029 0.083 -0.393 0.594 -0.615 -0.365 RESID 46 (L): 6.094 -0.180 -2.186 1.702 -0.607 0.468 RESID 47 (L): 2.833 -0.062 -0.033 0.633 -1.841 0.847 RESID 48 (E): 1.663 -0.022 0.114 0.149 -0.543 0.230 RESID 49 (L): 6.465 -0.227 -1.177 0.775 0.569 0.175 RESID 50 (K): -2.643 -0.152 -2.881 -0.996 -1.280 -0.499 RESID 51 (Q): 4.381 0.589 -2.238 -0.320 -1.074 0.237 RESID 52 (R): 2.545 0.547 -2.810 -4.330 5.110 -0.207 RESID 53 (P): ----- -0.488 -0.866 -2.312 1.094 ----- RESID 54 (V): 4.562 1.101 -2.681 -2.905 0.302 0.921 RESID 55 (D): -0.121 -0.209 -2.247 -0.948 0.391 0.326 RESID 56 (K): 1.141 0.143 -1.024 2.119 -0.079 -0.261 RESID 57 (G): -0.750 ----- -3.659 -0.874 ----- -0.965 RESID 58 (L): 0.790 0.157 -2.628 -2.151 5.289 0.501 RESID 59 (I): 4.569 0.134 -0.319 -0.315 -5.980 -0.034 RESID 60 (L): -1.080 0.373 -1.728 -0.559 -1.152 0.060 RESID 61 (I): 2.024 0.092 -2.493 0.239 0.947 0.887 RESID 62 (A): -4.815 0.314 -0.957 0.416 2.142 -0.720 RESID 63 (A): -4.806 -1.041 -1.080 0.941 0.671 -0.550 RESID 64 (N): -6.604 -0.527 -3.153 0.038 -0.774 -0.934 RESID 65 (Y): 0.473 -0.564 -1.400 -0.382 0.637 0.379 RESID 66 (E): 0.445 -0.605 0.237 0.866 -0.481 -0.459 RESID 67 (Q): 1.631 -0.439 -1.140 1.379 0.295 -0.146 RESID 68 (L): -3.745 -0.479 -2.326 -0.246 1.383 -0.878 RESID 69 (K): 0.124 ----- -2.543 0.710 -1.846 -0.907 RESID 70 (P): ----- -0.470 -0.803 1.734 -1.150 ----- RESID 71 (Y): -6.553 -0.507 -0.238 -0.410 0.609 0.330 RESID 72 (I): -4.756 0.651 -3.425 0.100 0.901 -0.079 RESID 73 (D): -2.371 0.455 -2.679 -2.429 -0.085 -0.269 RESID 74 (D): 6.189 0.177 2.334 -1.531 0.310 -0.406 RESID 75 (T): 2.338 -0.268 -1.251 1.088 0.767 1.099 RESID 76 (M): 3.966 0.174 -0.437 -0.046 -3.176 1.005 RESID 77 (L): 0.436 0.143 1.102 0.058 1.425 -0.367 RESID 78 (T): -3.105 -0.068 0.158 -0.228 0.384 1.365 RESID 79 (D): -2.538 -0.124 -0.661 0.220 -1.055 0.066 RESID 80 (V): 1.138 0.030 -0.113 0.187 0.035 0.442 RESID 81 (Q): 3.277 -0.184 -0.077 -0.110 0.788 -0.865 RESID 82 (R): 1.365 -0.579 -3.034 1.863 0.850 0.352 RESID 83 (E): -0.012 0.045 -0.989 -0.364 -0.408 -0.168 RESID 84 (T): 1.119 -0.354 -2.487 -1.150 -0.259 -0.496 RESID 85 (I): 2.221 -1.078 -1.160 -1.176 -0.113 -1.284 RESID 86 (F): -2.424 -0.009 0.618 -1.227 -2.720 -0.322 RESID 87 (S): 1.595 0.121 -0.612 0.289 -0.523 -0.759 RESID 88 (R): -0.063 0.077 -2.708 -0.662 -0.922 -0.237 RESID 89 (W): -1.738 0.952 -2.686 -6.306 4.389 -1.088 RESID 90 (P): ----- 0.088 -0.889 -2.204 1.354 ----- RESID 91 (G): 8.599 ----- -1.301 1.783 ----- 1.438 RESID 92 (P): ----- 0.171 -2.029 -0.647 -3.175 ----- RESID 93 (V): 8.944 0.143 -2.281 2.804 0.503 1.585 RESID 94 (T): 6.924 0.409 -1.390 -2.070 0.333 0.449 RESID 95 (F): -0.071 0.629 -0.975 0.358 2.132 1.657 RESID 96 (V): 0.051 0.245 -0.440 -0.299 0.984 0.524 RESID 97 (F): 3.501 0.019 -2.736 -0.268 2.512 0.921 RESID 98 (P): ----- -0.939 -2.927 1.317 0.877 ----- RESID 99 (A): -1.821 0.693 -2.454 -0.690 1.253 0.631 RESID 100 (P): ----- ----- 0.145 -0.891 0.276 ----- RESID 101 (A): 0.892 -0.496 -1.602 2.600 -0.694 0.701 RESID 102 (T): 24.643 -0.284 -0.074 -2.356 -0.439 -1.055 RESID 103 (T): 12.894 -0.194 -2.528 0.115 -0.323 -0.019 RESID 104 (P): ----- ----- 0.528 -0.025 -2.176 ----- RESID 105 (R): 8.383 0.381 1.661 -1.154 -0.489 0.387 RESID 106 (W): -3.686 -0.190 -2.340 0.508 -3.257 -1.208 RESID 107 (L): 6.385 0.534 -1.654 -2.543 5.514 -0.309 RESID 108 (T): -2.176 -0.398 3.087 0.561 -3.189 -0.105 RESID 109 (G): 3.209 ----- 0.915 -0.210 ----- -0.374 RESID 110 (R): 6.063 -0.298 -1.672 0.544 -2.095 0.795 RESID 111 (F): 2.817 0.012 -0.620 -0.251 0.140 -0.635 RESID 112 (D): 4.660 0.367 -0.429 -0.190 -0.487 1.669 RESID 113 (S): -0.790 -0.356 -2.195 -0.729 0.199 -0.450 RESID 114 (L): 8.540 -0.287 -3.120 -0.612 2.556 0.950 RESID 115 (A): 10.292 0.401 -2.166 -1.149 1.097 -0.092 RESID 116 (V): -8.006 0.835 -0.149 -1.665 0.078 1.230 RESID 117 (R): -0.053 0.141 -1.774 2.332 2.480 0.029 RESID 118 (V): ----- -1.474 -2.137 -0.067 -4.056 ----- RESID 119 (T): 0.328 -0.277 -2.861 -0.599 -1.082 -1.527 RESID 120 (D): -2.989 -0.481 1.791 -1.974 0.652 -0.161 RESID 121 (H): 10.241 ----- 0.434 0.246 1.681 0.224 RESID 122 (P): ----- -0.605 -4.397 3.692 -0.715 ----- RESID 123 (L): 3.390 0.087 -1.367 1.255 0.429 0.326 RESID 124 (V): 3.508 -0.506 -0.624 0.543 -0.015 -0.323 RESID 125 (V): 3.206 -0.457 -1.691 1.113 0.991 1.216 RESID 126 (A): -0.782 0.043 -0.355 0.267 -0.139 -0.788 RESID 127 (L): 4.134 -0.242 -2.109 1.293 0.503 0.917 RESID 128 (C): 0.685 -0.091 0.537 2.231 -0.767 0.183 RESID 129 (Q): 1.988 -0.175 -1.261 0.690 0.752 -0.087 RESID 130 (A): 0.308 -0.032 -1.702 -0.004 0.660 0.034 RESID 131 (Y): 0.959 0.215 -1.633 -2.022 0.514 1.104 RESID 132 (G): 0.705 ----- -2.506 -0.381 ----- -0.042 RESID 133 (K): 2.179 -0.184 -4.699 1.254 -1.828 -0.046 RESID 134 (P): ----- 0.405 -4.044 -1.361 1.501 ----- RESID 135 (L): -8.468 -0.272 1.305 -0.249 -0.063 -0.376 RESID 136 (V): -2.908 0.320 0.223 0.933 0.138 -0.843 RESID 137 (S): 0.695 -0.141 -1.466 2.099 1.654 0.434 RESID 138 (T): 1.093 0.036 -2.408 -0.761 -2.532 -0.535 RESID 139 (S): ----- -0.265 -0.408 1.379 -0.134 ----- RESID 140 (A): -1.104 0.116 -3.972 -1.506 -0.313 0.014 RESID 141 (N): 2.307 -0.011 -0.294 1.195 0.002 -0.662 RESID 142 (L): 4.044 -0.497 -0.645 -0.262 -3.897 -0.080 RESID 143 (S): 3.336 -0.379 -0.162 -0.088 -0.599 0.510 RESID 144 (G): 8.813 ----- -1.215 0.362 ----- 0.763 RESID 145 (L): 0.191 0.019 -2.268 0.144 -2.087 0.122 RESID 147 (P): ----- ----- -1.023 0.071 -0.044 ----- RESID 148 (C): 3.399 -0.396 -1.130 2.865 3.447 0.118 RESID 149 (R): 0.284 0.346 -1.762 -1.235 1.962 1.434 RESID 150 (T): 0.445 1.024 -2.029 -1.486 1.483 -0.123 RESID 151 (V): 4.746 ----- -1.056 0.793 0.553 0.275 RESID 152 (D): 1.008 -0.053 -0.048 0.283 -0.010 0.117 RESID 153 (E): 1.817 -0.106 -1.250 0.609 -0.207 -0.361 RESID 154 (V): 1.753 0.120 -0.710 0.626 -0.844 -0.344 RESID 155 (R): 0.019 -0.493 -0.656 -0.301 0.007 0.337 RESID 156 (A): 2.024 -0.163 -1.596 0.803 -0.160 -0.228 RESID 157 (Q): -0.055 -0.142 -1.262 1.238 0.503 -0.512 RESID 158 (F): 0.410 -0.725 -0.814 0.193 -1.941 0.156 RESID 159 (G): 3.447 ----- -1.477 -0.379 ----- -0.305 RESID 160 (A): 1.044 -0.368 -0.947 0.632 -0.560 0.776 RESID 161 (A): 2.601 0.474 0.018 -1.465 0.843 0.009 RESID 162 (F): 13.859 -0.226 -1.447 -1.409 1.400 -0.282 RESID 163 (P): ----- -0.237 -1.948 -0.285 1.454 ----- RESID 164 (V): 13.394 0.480 -0.934 -0.709 -0.450 0.538 RESID 165 (V): 13.718 -0.070 -2.344 0.167 1.155 0.440 RESID 166 (P): ----- -0.052 -2.362 -1.151 -0.026 ----- RESID 167 (G): -2.329 ----- -2.294 -0.856 ----- -0.949 RESID 168 (E): 0.813 -0.066 1.782 -1.272 0.667 -0.036 RESID 169 (T): -4.657 -0.129 0.476 -0.421 0.381 0.268 RESID 170 (G): -4.178 ----- 0.806 0.647 ----- -0.206 RESID 171 (G): -1.764 ----- -1.136 1.069 ----- -0.429 RESID 172 (R): 2.839 0.451 -0.409 -0.132 1.594 0.055 RESID 173 (L): 5.416 0.066 -1.430 0.355 0.177 0.763 RESID 174 (N): 1.137 0.295 -3.241 -1.315 1.788 -0.569 RESID 175 (P): ----- 0.740 -1.179 -1.306 0.132 ----- RESID 176 (S): 5.802 -0.379 -0.128 1.973 -1.475 0.988 RESID 177 (E): 3.046 0.013 -2.362 0.614 1.615 -0.623 RESID 178 (I): 3.828 -0.007 -0.983 0.224 -0.654 1.113 RESID 179 (R): 0.641 0.023 -0.919 -0.196 0.633 0.365 RESID 180 (D): 3.741 -0.296 -0.426 0.739 2.371 -0.177 RESID 181 (A): 1.683 -0.442 -3.106 1.049 -0.045 0.209 RESID 182 (L): -2.928 -0.110 -0.437 -0.646 -0.217 0.364 RESID 183 (T): -2.601 0.033 -0.778 -0.910 0.288 -0.012 RESID 184 (G): 0.624 ----- -2.363 0.179 ----- 0.072 RESID 185 (E): 3.237 -0.032 -1.949 -0.630 0.939 0.436 RESID 186 (L): 3.080 0.007 -0.288 1.166 -0.687 0.616 RESID 187 (F): 7.637 -0.360 -1.929 0.622 1.946 0.491 RESID 188 (R): 2.546 -0.192 -3.142 -1.553 0.145 -0.511 RESID 189 (Q): 2.853 -0.319 -0.872 -0.114 0.215 -0.711 DATA CS_STAT_INFO N RMS: 4.684 ppm Count: 168 Average Difference: -1.551 +/- 4.433 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 186 Average Difference: 0.027 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.908 ppm Count: 186 Average Difference: 1.340 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 186 Average Difference: 0.175 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.663 ppm Count: 174 Average Difference: -0.077 +/- 1.666 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 168 Average Difference: -0.031 +/- 0.670 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.496 0.127 RESID 3 (N): C 174.127 174.127 176.650 -2.523 RESID 3 (N): CA 53.199 53.199 55.793 -2.594 RESID 3 (N): CB 38.892 38.892 38.683 0.209 RESID 4 (N): N 121.054 121.054 118.460 2.594 RESID 4 (N): HA 4.636 4.636 4.578 0.058 RESID 4 (N): C 173.961 173.961 177.460 -3.499 RESID 4 (N): CA 54.075 54.075 55.514 -1.438 RESID 4 (N): CB 38.287 38.287 38.039 0.248 RESID 4 (N): H 8.567 8.567 8.479 0.088 RESID 5 (L): N 123.529 123.529 120.472 3.057 RESID 5 (L): HA 4.151 4.151 4.473 -0.322 RESID 5 (L): C 177.157 177.157 179.317 -2.160 RESID 5 (L): CA 56.708 56.708 57.677 -0.969 RESID 5 (L): CB 41.788 41.788 41.583 0.205 RESID 5 (L): H 8.084 8.084 8.031 0.053 RESID 6 (Q): N 122.323 122.323 117.239 5.084 RESID 6 (Q): HA 4.062 4.062 4.016 0.046 RESID 6 (Q): C 175.439 175.439 178.613 -3.174 RESID 6 (Q): CA 57.994 57.994 58.610 -0.616 RESID 6 (Q): CB 28.954 28.954 28.174 0.780 RESID 6 (Q): H 8.310 8.310 7.862 0.448 RESID 7 (R): N 122.314 122.314 121.117 1.197 RESID 7 (R): HA 4.023 4.023 3.990 0.033 RESID 7 (R): C 177.094 177.094 178.390 -1.296 RESID 7 (R): CA 58.748 58.748 59.929 -1.181 RESID 7 (R): CB 29.783 29.783 30.310 -0.527 RESID 7 (R): H 8.164 8.164 8.395 -0.231 RESID 8 (D): N 122.398 122.398 118.822 3.576 RESID 8 (D): HA 4.420 4.420 4.643 -0.223 RESID 8 (D): C 176.645 176.645 178.269 -1.624 RESID 8 (D): CA 56.286 56.286 57.177 -0.891 RESID 8 (D): CB 40.228 40.228 40.070 0.158 RESID 8 (D): H 8.330 8.330 8.258 0.072 RESID 9 (A): N 126.091 126.091 122.565 3.526 RESID 9 (A): HA 4.161 4.161 4.039 0.122 RESID 9 (A): C 179.393 179.393 179.734 -0.341 RESID 9 (A): CA 54.876 54.876 55.311 -0.435 RESID 9 (A): CB 18.839 18.839 18.827 0.012 RESID 9 (A): H 8.191 8.191 7.796 0.395 RESID 10 (I): N 121.817 121.817 119.077 2.740 RESID 10 (I): HA 3.525 3.525 3.625 -0.100 RESID 10 (I): C 175.414 175.414 177.801 -2.387 RESID 10 (I): CA 64.916 64.916 65.458 -0.542 RESID 10 (I): CB 37.411 37.411 37.873 -0.462 RESID 10 (I): H 8.177 8.177 8.426 -0.249 RESID 11 (A): N 123.770 123.770 122.578 1.192 RESID 11 (A): HA 3.946 3.946 3.933 0.013 RESID 11 (A): C 178.972 178.972 179.208 -0.236 RESID 11 (A): CA 55.432 55.432 55.211 0.221 RESID 11 (A): CB 17.861 17.861 18.030 -0.169 RESID 11 (A): H 7.906 7.906 8.222 -0.316 RESID 12 (A): N 120.766 120.766 120.941 -0.175 RESID 12 (A): HA 4.081 4.081 3.960 0.121 RESID 12 (A): C 178.989 178.989 179.244 -0.255 RESID 12 (A): CA 54.654 54.654 54.983 -0.329 RESID 12 (A): CB 17.682 17.682 18.445 -0.763 RESID 12 (A): H 7.922 7.922 8.073 -0.151 RESID 13 (A): N 123.093 123.093 122.121 0.972 RESID 13 (A): HA 3.783 3.783 3.998 -0.215 RESID 13 (A): C 177.735 177.735 179.598 -1.863 RESID 13 (A): CA 54.752 54.752 55.102 -0.350 RESID 13 (A): CB 18.359 18.359 18.867 -0.509 RESID 13 (A): H 7.793 7.793 7.777 0.016 RESID 14 (I): N 120.835 120.835 114.591 6.244 RESID 14 (I): HA 3.094 3.094 3.721 -0.627 RESID 14 (I): C 176.036 176.036 177.336 -1.300 RESID 14 (I): CA 65.331 65.331 64.823 0.508 RESID 14 (I): CB 37.710 37.710 37.517 0.193 RESID 14 (I): H 8.101 8.101 8.235 -0.134 RESID 15 (D): N 121.557 121.557 121.990 -0.433 RESID 15 (D): HA 4.379 4.379 4.361 0.018 RESID 15 (D): C 177.414 177.414 178.915 -1.501 RESID 15 (D): CA 57.885 57.885 57.782 0.103 RESID 15 (D): CB 39.705 39.705 40.336 -0.631 RESID 15 (D): H 7.456 7.456 8.288 -0.832 RESID 16 (V): N 121.544 121.544 119.990 1.554 RESID 16 (V): HA 3.454 3.454 3.607 -0.153 RESID 16 (V): C 178.087 178.087 178.291 -0.204 RESID 16 (V): CA 66.500 66.500 66.149 0.351 RESID 16 (V): CB 31.134 31.134 31.744 -0.610 RESID 16 (V): H 7.146 7.146 7.896 -0.750 RESID 17 (L): N 123.377 123.377 121.636 1.741 RESID 17 (L): HA 4.511 4.511 4.049 0.462 RESID 17 (L): C 181.580 181.580 178.332 3.248 RESID 17 (L): CA 57.454 57.454 58.004 -0.550 RESID 17 (L): CB 40.991 40.991 42.091 -1.100 RESID 17 (L): H 8.503 8.503 7.961 0.542 RESID 18 (N): N 121.118 121.118 115.162 5.956 RESID 18 (N): HA 4.723 4.723 4.583 0.140 RESID 18 (N): C 174.689 174.689 177.081 -2.392 RESID 18 (N): CA 54.922 54.922 55.603 -0.681 RESID 18 (N): CB 38.039 38.039 39.213 -1.174 RESID 18 (N): H 8.773 8.773 8.085 0.688 RESID 19 (E): N 122.095 122.095 118.017 4.078 RESID 19 (E): HA 4.414 4.414 4.251 0.163 RESID 19 (E): C 173.511 173.511 176.563 -3.052 RESID 19 (E): CA 56.045 56.045 57.348 -1.303 RESID 19 (E): CB 29.558 29.558 30.388 -0.830 RESID 19 (E): H 7.585 7.585 8.451 -0.866 RESID 20 (E): N 112.784 112.784 117.510 -4.726 RESID 20 (E): HA 3.921 3.921 4.009 -0.088 RESID 20 (E): C 173.674 173.674 175.500 -1.826 RESID 20 (E): CA 57.588 57.588 57.273 0.315 RESID 20 (E): CB 26.401 26.401 27.708 -1.307 RESID 20 (E): H 7.981 7.981 8.558 -0.577 RESID 21 (R): N 117.844 117.844 119.628 -1.784 RESID 21 (R): HA 4.602 4.602 4.515 0.087 RESID 21 (R): C 172.958 172.958 173.231 -0.273 RESID 21 (R): CA 54.453 54.453 55.360 -0.907 RESID 21 (R): CB 33.313 33.313 31.641 1.672 RESID 21 (R): H 6.939 6.939 7.816 -0.877 RESID 22 (V): N 119.997 119.997 119.556 0.441 RESID 22 (V): HA 4.358 4.358 4.773 -0.415 RESID 22 (V): C 173.302 173.302 175.128 -1.826 RESID 22 (V): CA 61.144 61.144 60.502 0.642 RESID 22 (V): CB 33.697 33.697 34.458 -0.761 RESID 22 (V): H 7.306 7.306 8.128 -0.822 RESID 23 (I): N 116.971 116.971 122.613 -5.642 RESID 23 (I): HA 4.782 4.782 4.707 0.075 RESID 23 (I): C 172.762 172.762 174.529 -1.767 RESID 23 (I): CA 58.765 58.765 58.698 0.067 RESID 23 (I): CB 42.618 42.618 41.378 1.240 RESID 23 (I): H 8.115 8.115 8.999 -0.884 RESID 24 (A): N 123.094 123.094 122.964 0.130 RESID 24 (A): HA 5.851 5.851 4.335 1.516 RESID 24 (A): C 175.197 175.197 176.305 -1.108 RESID 24 (A): CA 49.902 49.902 52.592 -2.690 RESID 24 (A): CB 22.442 22.442 19.244 3.199 RESID 24 (A): H 8.439 8.439 8.647 -0.208 RESID 25 (Y): N 117.844 117.844 124.905 -7.061 RESID 25 (Y): HA 5.044 5.044 4.900 0.144 RESID 25 (Y): C 168.534 168.534 172.747 -4.213 RESID 25 (Y): CA 54.646 54.646 54.951 -0.305 RESID 25 (Y): CB 36.141 36.141 41.970 -5.829 RESID 25 (Y): H 8.491 8.491 8.578 -0.087 RESID 26 (P): HA 3.588 3.588 4.357 -0.769 RESID 26 (P): C 172.404 172.404 174.868 -2.464 RESID 26 (P): CA 62.435 62.435 61.977 0.458 RESID 26 (P): CB 30.815 30.815 33.025 -2.210 RESID 27 (T): N 106.959 106.959 116.418 -9.459 RESID 27 (T): HA 3.892 3.892 4.460 -0.568 RESID 27 (T): C 172.016 172.016 174.686 -2.670 RESID 27 (T): CA 60.004 60.004 61.220 -1.216 RESID 27 (T): CB 69.546 69.546 71.742 -2.196 RESID 27 (T): H 6.124 6.124 8.150 -2.026 RESID 28 (E): N 122.315 122.315 123.274 -0.959 RESID 28 (E): C 174.617 174.617 175.959 -1.342 RESID 28 (E): CA 62.740 62.740 57.230 5.510 RESID 28 (E): CB 28.441 28.441 29.036 -0.595 RESID 28 (E): H 10.237 10.237 8.784 1.453 RESID 29 (A): N 119.826 119.826 119.453 0.373 RESID 29 (A): HA 4.820 4.820 4.394 0.426 RESID 29 (A): C 175.465 175.465 175.862 -0.397 RESID 29 (A): CA 52.585 52.585 52.053 0.532 RESID 29 (A): CB 22.223 22.223 20.710 1.513 RESID 29 (A): H 8.934 8.934 7.418 1.516 RESID 30 (V): N 109.492 109.492 120.349 -10.857 RESID 30 (V): HA 4.793 4.793 4.265 0.528 RESID 30 (V): C 175.765 175.765 174.036 1.729 RESID 30 (V): CA 58.590 58.590 59.900 -1.310 RESID 30 (V): CB 35.927 35.927 33.702 2.225 RESID 30 (V): H 7.409 7.409 7.647 -0.238 RESID 31 (F): N 124.493 124.493 124.278 0.215 RESID 31 (F): HA 4.250 4.250 4.316 -0.066 RESID 31 (F): C 173.267 173.267 174.965 -1.698 RESID 31 (F): CA 59.713 59.713 58.565 1.148 RESID 31 (F): CB 39.198 39.198 38.760 0.438 RESID 31 (F): H 9.269 9.269 8.290 0.979 RESID 32 (G): N 111.549 111.549 107.712 3.837 RESID 32 (G): C 171.892 171.892 172.430 -0.538 RESID 32 (G): CA 42.889 42.889 45.287 -2.398 RESID 32 (G): H 9.239 9.239 7.879 1.360 RESID 33 (V): N 112.436 112.436 114.598 -2.162 RESID 33 (V): HA 5.368 5.368 5.395 -0.027 RESID 33 (V): C 173.984 173.984 174.328 -0.344 RESID 33 (V): CA 58.888 58.888 58.819 0.069 RESID 33 (V): CB 34.559 34.559 35.348 -0.789 RESID 33 (V): H 8.642 8.642 8.760 -0.118 RESID 34 (G): N 106.139 106.139 105.404 0.735 RESID 34 (G): C 169.405 169.405 172.127 -2.722 RESID 34 (G): CA 46.446 46.446 44.621 1.825 RESID 34 (G): H 8.770 8.770 8.947 -0.177 RESID 35 (C): N 111.171 111.171 116.923 -5.752 RESID 35 (C): HA 4.732 4.732 4.747 -0.015 RESID 35 (C): C 169.522 169.522 172.486 -2.964 RESID 35 (C): CA 55.449 55.449 56.850 -1.401 RESID 35 (C): CB 31.276 31.276 30.018 1.258 RESID 35 (C): H 6.970 6.970 8.525 -1.555 RESID 36 (D): N 122.294 122.294 121.935 0.359 RESID 36 (D): C 173.912 173.912 174.488 -0.576 RESID 36 (D): CA 51.711 51.711 51.981 -0.270 RESID 36 (D): CB 42.608 42.608 40.440 2.168 RESID 36 (D): H 8.649 8.649 8.514 0.135 RESID 37 (P): HA 4.448 4.448 4.219 0.229 RESID 37 (P): C 175.124 175.124 176.145 -1.021 RESID 37 (P): CA 64.167 64.167 63.929 0.237 RESID 37 (P): CB 32.747 32.747 32.275 0.472 RESID 38 (D): N 115.438 115.438 117.767 -2.329 RESID 38 (D): HA 4.875 4.875 4.379 0.496 RESID 38 (D): C 174.513 174.513 174.576 -0.063 RESID 38 (D): CA 54.803 54.803 55.625 -0.822 RESID 38 (D): CB 41.797 41.797 39.734 2.062 RESID 38 (D): H 8.264 8.264 8.707 -0.443 RESID 39 (S): N 116.126 116.126 114.775 1.351 RESID 39 (S): HA 4.644 4.644 4.684 -0.040 RESID 39 (S): C 171.643 171.643 174.569 -2.926 RESID 39 (S): CA 55.128 55.128 57.406 -2.278 RESID 39 (S): CB 62.124 62.124 66.064 -3.940 RESID 39 (S): H 7.183 7.183 7.763 -0.580 RESID 40 (E): N 133.762 133.762 124.464 9.298 RESID 40 (E): C 176.461 176.461 178.092 -1.631 RESID 40 (E): CA 59.315 59.315 59.230 0.085 RESID 40 (E): CB 28.593 28.593 29.503 -0.910 RESID 40 (E): H 8.418 8.418 8.769 -0.351 RESID 41 (T): N 115.160 115.160 114.000 1.160 RESID 41 (T): HA 3.485 3.485 4.018 -0.533 RESID 41 (T): C 174.834 174.834 175.942 -1.108 RESID 41 (T): CA 66.112 66.112 65.431 0.681 RESID 41 (T): CB 68.691 68.691 68.385 0.306 RESID 41 (T): H 7.809 7.809 7.973 -0.164 RESID 42 (A): N 127.352 127.352 124.057 3.295 RESID 42 (A): HA 3.811 3.811 4.072 -0.261 RESID 42 (A): C 177.238 177.238 179.354 -2.116 RESID 42 (A): CA 55.584 55.584 54.950 0.634 RESID 42 (A): CB 19.041 19.041 17.958 1.083 RESID 42 (A): H 8.513 8.513 7.942 0.571 RESID 43 (V): N 119.488 119.488 118.736 0.752 RESID 43 (V): HA 3.947 3.947 3.685 0.262 RESID 43 (V): C 177.114 177.114 177.622 -0.508 RESID 43 (V): CA 66.748 66.748 65.831 0.917 RESID 43 (V): CB 30.928 30.928 31.924 -0.996 RESID 43 (V): H 8.072 8.072 7.379 0.693 RESID 44 (M): N 119.188 119.188 118.230 0.958 RESID 44 (M): HA 4.343 4.343 4.043 0.300 RESID 44 (M): C 179.321 179.321 178.433 0.888 RESID 44 (M): CA 57.535 57.535 59.523 -1.988 RESID 44 (M): CB 29.601 29.601 32.422 -2.821 RESID 44 (M): H 8.632 8.632 8.096 0.536 RESID 45 (R): N 123.343 123.343 120.270 3.073 RESID 45 (R): HA 4.085 4.085 4.050 0.035 RESID 45 (R): C 178.077 178.077 178.618 -0.541 RESID 45 (R): CA 59.984 59.984 59.411 0.573 RESID 45 (R): CB 29.426 29.426 30.025 -0.599 RESID 45 (R): H 7.895 7.895 8.308 -0.413 RESID 46 (L): N 126.501 126.501 120.367 6.134 RESID 46 (L): HA 3.878 3.878 4.056 -0.178 RESID 46 (L): C 176.844 176.844 179.000 -2.156 RESID 46 (L): CA 59.415 59.415 57.690 1.725 RESID 46 (L): CB 41.523 41.523 42.131 -0.608 RESID 46 (L): H 8.337 8.337 7.808 0.529 RESID 47 (L): N 121.230 121.230 118.355 2.875 RESID 47 (L): HA 3.872 3.872 3.931 -0.059 RESID 47 (L): C 178.703 178.703 178.721 -0.018 RESID 47 (L): CA 58.419 58.419 57.766 0.653 RESID 47 (L): CB 39.694 39.694 41.495 -1.801 RESID 47 (L): H 9.058 9.058 8.206 0.852 RESID 48 (E): N 121.525 121.525 118.853 2.672 RESID 48 (E): HA 4.068 4.068 4.145 -0.077 RESID 48 (E): C 178.367 178.367 178.385 -0.018 RESID 48 (E): CA 59.087 59.087 58.812 0.275 RESID 48 (E): CB 29.436 29.436 29.864 -0.428 RESID 48 (E): H 8.227 8.227 7.910 0.317 RESID 49 (L): N 123.333 123.333 116.060 7.273 RESID 49 (L): HA 4.116 4.116 4.332 -0.216 RESID 49 (L): C 177.466 177.466 178.330 -0.864 RESID 49 (L): CA 57.929 57.929 56.904 1.024 RESID 49 (L): CB 42.643 42.643 42.213 0.430 RESID 49 (L): H 7.939 7.939 7.546 0.393 RESID 50 (K): N 114.639 114.639 117.202 -2.563 RESID 50 (K): HA 4.051 4.051 4.179 -0.128 RESID 50 (K): C 173.967 173.967 176.513 -2.546 RESID 50 (K): CA 55.960 55.960 56.570 -0.610 RESID 50 (K): CB 31.615 31.615 32.825 -1.210 RESID 50 (K): H 7.746 7.746 8.186 -0.440 RESID 51 (Q): N 120.082 120.082 118.212 1.870 RESID 51 (Q): HA 4.579 4.579 3.981 0.598 RESID 51 (Q): C 173.267 173.267 175.092 -1.825 RESID 51 (Q): CA 56.828 56.828 57.336 -0.508 RESID 51 (Q): CB 26.439 26.439 27.618 -1.179 RESID 51 (Q): H 8.057 8.057 7.972 0.085 RESID 52 (R): N 123.269 123.269 120.631 2.638 RESID 52 (R): HA 4.951 4.951 4.297 0.654 RESID 52 (R): C 172.109 172.109 174.500 -2.391 RESID 52 (R): CA 52.358 52.358 57.009 -4.651 RESID 52 (R): CB 34.449 34.449 29.394 5.055 RESID 52 (R): H 8.146 8.146 8.417 -0.271 RESID 53 (P): HA 3.942 3.942 4.372 -0.430 RESID 53 (P): C 177.456 177.456 177.711 -0.255 RESID 53 (P): CA 62.416 62.416 64.927 -2.511 RESID 53 (P): CB 32.547 32.547 31.363 1.184 RESID 54 (V): N 125.681 125.681 120.721 4.960 RESID 54 (V): HA 4.732 4.732 3.674 1.058 RESID 54 (V): C 174.627 174.627 176.988 -2.361 RESID 54 (V): CA 63.252 63.252 65.583 -2.331 RESID 54 (V): CB 32.246 32.246 31.574 0.672 RESID 54 (V): H 8.871 8.871 7.798 1.073 RESID 55 (D): N 117.827 117.827 116.491 1.336 RESID 55 (D): HA 4.257 4.257 4.428 -0.171 RESID 55 (D): C 176.255 176.255 177.511 -1.256 RESID 55 (D): CA 55.477 55.477 56.414 -0.937 RESID 55 (D): CB 41.176 41.176 40.903 0.273 RESID 55 (D): H 8.063 8.063 7.745 0.318 RESID 56 (K): N 119.330 119.330 117.401 1.929 RESID 56 (K): HA 4.261 4.261 4.131 0.130 RESID 56 (K): C 176.149 176.149 177.035 -0.886 RESID 56 (K): CA 59.494 59.494 57.134 2.360 RESID 56 (K): CB 32.755 32.755 33.133 -0.378 RESID 56 (K): H 7.071 7.071 7.904 -0.833 RESID 57 (G): N 107.729 107.729 108.363 -0.634 RESID 57 (G): C 170.742 170.742 174.406 -3.664 RESID 57 (G): CA 43.946 43.946 44.744 -0.798 RESID 57 (G): H 7.078 7.078 8.092 -1.014 RESID 58 (L): N 121.988 121.988 121.150 0.838 RESID 58 (L): HA 4.798 4.798 4.610 0.188 RESID 58 (L): C 173.446 173.446 176.061 -2.615 RESID 58 (L): CA 53.591 53.591 55.737 -2.146 RESID 58 (L): CB 47.742 47.742 42.446 5.296 RESID 58 (L): H 8.558 8.558 8.071 0.487 RESID 59 (I): N 121.051 121.051 116.466 4.585 RESID 59 (I): HA 4.754 4.754 4.681 0.073 RESID 59 (I): C 175.134 175.134 175.509 -0.375 RESID 59 (I): CA 59.809 59.809 60.042 -0.233 RESID 59 (I): CB 33.350 33.350 39.431 -6.081 RESID 59 (I): H 7.588 7.588 7.648 -0.060 RESID 60 (L): N 123.383 123.383 124.151 -0.768 RESID 60 (L): HA 5.149 5.149 4.716 0.433 RESID 60 (L): C 173.283 173.283 175.037 -1.754 RESID 60 (L): CA 53.068 53.068 53.619 -0.551 RESID 60 (L): CB 44.011 44.011 45.125 -1.114 RESID 60 (L): H 8.085 8.085 8.095 -0.010 RESID 61 (I): N 124.485 124.485 122.734 1.751 RESID 61 (I): HA 5.325 5.325 5.183 0.142 RESID 61 (I): C 171.260 171.260 173.728 -2.468 RESID 61 (I): CA 58.623 58.623 58.490 0.133 RESID 61 (I): CB 43.049 43.049 41.750 1.299 RESID 61 (I): H 9.220 9.220 8.344 0.876 RESID 62 (A): N 125.122 125.122 130.449 -5.327 RESID 62 (A): HA 5.169 5.169 4.968 0.201 RESID 62 (A): C 174.244 174.244 175.704 -1.460 RESID 62 (A): CA 50.801 50.801 50.381 0.420 RESID 62 (A): CB 24.610 24.610 22.304 2.306 RESID 62 (A): H 8.150 8.150 8.759 -0.609 RESID 63 (A): N 118.365 118.365 124.468 -6.103 RESID 63 (A): HA 4.133 4.133 4.900 -0.767 RESID 63 (A): C 175.974 175.974 176.997 -1.023 RESID 63 (A): CA 52.642 52.642 52.032 0.610 RESID 63 (A): CB 21.447 21.447 19.879 1.568 RESID 63 (A): H 7.854 7.854 8.558 -0.704 RESID 64 (N): N 109.697 109.697 115.216 -5.519 RESID 64 (N): HA 4.410 4.410 4.878 -0.468 RESID 64 (N): C 172.472 172.472 175.464 -2.992 RESID 64 (N): CA 52.031 52.031 51.844 0.187 RESID 64 (N): CB 39.882 39.882 40.117 -0.235 RESID 64 (N): H 7.219 7.219 7.833 -0.614 RESID 65 (Y): N 122.161 122.161 121.393 0.768 RESID 65 (Y): HA 3.796 3.796 4.331 -0.535 RESID 65 (Y): C 175.528 175.528 176.980 -1.452 RESID 65 (Y): CA 60.665 60.665 61.241 -0.576 RESID 65 (Y): CB 39.017 39.017 38.239 0.778 RESID 65 (Y): H 9.144 9.144 8.978 0.166 RESID 66 (E): N 119.993 119.993 117.863 2.130 RESID 66 (E): HA 3.550 3.550 4.142 -0.592 RESID 66 (E): C 177.870 177.870 177.739 0.131 RESID 66 (E): CA 60.267 60.267 59.446 0.821 RESID 66 (E): CB 28.180 28.180 28.712 -0.532 RESID 66 (E): H 8.524 8.524 8.707 -0.183 RESID 67 (Q): N 116.225 116.225 114.235 1.990 RESID 67 (Q): HA 3.968 3.968 4.403 -0.435 RESID 67 (Q): C 175.787 175.787 176.898 -1.111 RESID 67 (Q): CA 58.235 58.235 56.755 1.480 RESID 67 (Q): CB 29.709 29.709 29.219 0.490 RESID 67 (Q): H 7.584 7.584 7.644 -0.060 RESID 68 (L): N 116.389 116.389 120.093 -3.704 RESID 68 (L): HA 4.039 4.039 4.507 -0.468 RESID 68 (L): C 175.857 175.857 178.093 -2.236 RESID 68 (L): CA 55.366 55.366 55.819 -0.453 RESID 68 (L): CB 43.215 43.215 41.853 1.361 RESID 68 (L): H 7.078 7.078 7.919 -0.841 RESID 69 (K): N 120.060 120.060 120.766 -0.706 RESID 69 (K): C 172.917 172.917 175.740 -2.823 RESID 69 (K): CA 60.864 60.864 59.429 1.435 RESID 69 (K): CB 30.362 30.362 32.121 -1.759 RESID 69 (K): H 7.033 7.033 7.835 -0.802 RESID 70 (P): HA 4.057 4.057 4.495 -0.438 RESID 70 (P): C 175.731 175.731 176.058 -0.327 RESID 70 (P): CA 64.923 64.923 63.418 1.505 RESID 70 (P): CB 31.155 31.155 32.381 -1.226 RESID 71 (Y): N 113.647 113.647 120.272 -6.625 RESID 71 (Y): HA 3.981 3.981 4.521 -0.540 RESID 71 (Y): C 173.808 173.808 173.905 -0.097 RESID 71 (Y): CA 58.761 58.761 58.782 -0.021 RESID 71 (Y): CB 39.992 39.992 39.298 0.694 RESID 71 (Y): H 7.980 7.980 7.638 0.342 RESID 72 (I): N 111.832 111.832 115.751 -3.919 RESID 72 (I): HA 4.841 4.841 4.093 0.748 RESID 72 (I): C 171.643 171.643 175.086 -3.443 RESID 72 (I): CA 59.436 59.436 59.452 -0.016 RESID 72 (I): CB 42.196 42.196 41.529 0.667 RESID 72 (I): H 7.229 7.229 7.254 -0.025 RESID 73 (D): N 120.903 120.903 120.891 0.012 RESID 73 (D): HA 4.941 4.941 4.388 0.552 RESID 73 (D): C 173.021 173.021 176.188 -3.167 RESID 73 (D): CA 52.141 52.141 55.887 -3.746 RESID 73 (D): CB 41.300 41.300 40.937 0.363 RESID 73 (D): H 8.401 8.401 8.767 -0.366 RESID 74 (D): N 123.004 123.004 114.954 8.050 RESID 74 (D): HA 4.879 4.879 4.326 0.553 RESID 74 (D): C 178.709 178.709 175.848 2.861 RESID 74 (D): CA 52.365 52.365 55.026 -2.661 RESID 74 (D): CB 41.747 41.747 39.980 1.767 RESID 74 (D): H 8.182 8.182 8.326 -0.144 RESID 75 (T): N 113.964 113.964 111.488 2.476 RESID 75 (T): HA 3.906 3.906 4.285 -0.379 RESID 75 (T): C 174.512 174.512 175.578 -1.066 RESID 75 (T): CA 65.218 65.218 63.514 1.704 RESID 75 (T): CB 69.754 69.754 68.755 0.999 RESID 75 (T): H 8.637 8.637 7.883 0.754 RESID 76 (M): N 120.492 120.492 117.688 2.804 RESID 76 (M): HA 4.557 4.557 4.457 0.100 RESID 76 (M): C 174.751 174.751 175.391 -0.640 RESID 76 (M): CA 56.146 56.146 55.837 0.309 RESID 76 (M): CB 29.031 29.031 31.888 -2.857 RESID 76 (M): H 8.885 8.885 7.759 1.126 RESID 77 (L): N 123.094 123.094 121.899 1.195 RESID 77 (L): HA 4.526 4.526 4.366 0.160 RESID 77 (L): C 176.658 176.658 175.288 1.370 RESID 77 (L): CA 55.023 55.023 54.870 0.153 RESID 77 (L): CB 42.544 42.544 42.175 0.369 RESID 77 (L): H 7.255 7.255 7.484 -0.229 RESID 78 (T): N 115.997 115.997 117.750 -1.753 RESID 78 (T): HA 4.448 4.448 4.480 -0.032 RESID 78 (T): C 174.164 174.164 174.294 -0.130 RESID 78 (T): CA 60.000 60.000 59.929 0.071 RESID 78 (T): CB 71.404 71.404 70.765 0.639 RESID 78 (T): H 9.051 9.051 7.848 1.203 RESID 79 (D): N 122.460 122.460 124.177 -1.717 RESID 79 (D): HA 4.196 4.196 4.274 -0.078 RESID 79 (D): C 177.459 177.459 177.978 -0.519 RESID 79 (D): CA 58.036 58.036 57.642 0.394 RESID 79 (D): CB 39.497 39.497 40.454 -0.957 RESID 79 (D): H 8.851 8.851 8.823 0.028 RESID 80 (V): N 120.745 120.745 119.291 1.454 RESID 80 (V): HA 3.729 3.729 3.812 -0.083 RESID 80 (V): C 177.490 177.490 177.554 -0.064 RESID 80 (V): CA 65.525 65.525 65.313 0.212 RESID 80 (V): CB 31.835 31.835 31.983 -0.148 RESID 80 (V): H 7.901 7.901 7.482 0.419 RESID 81 (Q): N 122.889 122.889 119.338 3.551 RESID 81 (Q): HA 3.883 3.883 4.086 -0.203 RESID 81 (Q): C 178.087 178.087 178.215 -0.128 RESID 81 (Q): CA 58.704 58.704 58.898 -0.194 RESID 81 (Q): CB 28.913 28.913 28.188 0.725 RESID 81 (Q): H 7.496 7.496 8.329 -0.833 RESID 82 (R): N 120.341 120.341 118.993 1.348 RESID 82 (R): HA 3.386 3.386 3.938 -0.552 RESID 82 (R): C 175.551 175.551 178.562 -3.011 RESID 82 (R): CA 60.338 60.338 58.416 1.922 RESID 82 (R): CB 29.903 29.903 28.993 0.910 RESID 82 (R): H 8.353 8.353 7.925 0.428 RESID 83 (E): N 119.915 119.915 119.853 0.062 RESID 83 (E): HA 4.100 4.100 4.060 0.040 RESID 83 (E): C 178.015 178.015 178.961 -0.946 RESID 83 (E): CA 59.418 59.418 59.773 -0.355 RESID 83 (E): CB 29.038 29.038 29.417 -0.379 RESID 83 (E): H 8.048 8.048 8.214 -0.166 RESID 84 (T): N 117.730 117.730 116.701 1.029 RESID 84 (T): HA 3.716 3.716 4.039 -0.323 RESID 84 (T): C 174.492 174.492 176.778 -2.286 RESID 84 (T): CA 66.232 66.232 67.300 -1.068 RESID 84 (T): CB 68.511 68.511 68.612 -0.102 RESID 84 (T): H 7.671 7.671 8.276 -0.605 RESID 85 (I): N 124.588 124.588 122.414 2.174 RESID 85 (I): HA 2.742 2.742 3.970 -1.228 RESID 85 (I): C 175.612 175.612 177.278 -1.666 RESID 85 (I): CA 63.623 63.623 64.567 -0.943 RESID 85 (I): CB 38.017 38.017 38.201 -0.184 RESID 85 (I): H 6.983 6.983 8.200 -1.217 RESID 86 (F): N 116.293 116.293 118.946 -2.653 RESID 86 (F): HA 4.204 4.204 4.311 -0.107 RESID 86 (F): C 177.062 177.062 176.750 0.312 RESID 86 (F): CA 59.315 59.315 60.997 -1.682 RESID 86 (F): CB 36.873 36.873 39.934 -3.062 RESID 86 (F): H 8.145 8.145 8.401 -0.256 RESID 87 (S): N 114.633 114.633 113.638 0.995 RESID 87 (S): HA 4.390 4.390 4.286 0.104 RESID 87 (S): C 174.046 174.046 175.222 -1.176 RESID 87 (S): CA 60.671 60.671 60.169 0.502 RESID 87 (S): CB 63.237 63.237 63.900 -0.663 RESID 87 (S): H 7.833 7.833 8.622 -0.789 RESID 88 (R): N 121.555 121.555 120.798 0.757 RESID 88 (R): HA 4.465 4.465 3.912 0.553 RESID 88 (R): C 173.240 173.240 174.755 -1.515 RESID 88 (R): CA 55.084 55.084 57.954 -2.870 RESID 88 (R): CB 30.441 30.441 31.675 -1.234 RESID 88 (R): H 7.616 7.616 8.081 -0.465 RESID 89 (W): N 120.876 120.876 115.270 5.606 RESID 89 (W): HA 5.433 5.433 4.978 0.455 RESID 89 (W): C 173.605 173.605 174.114 -0.509 RESID 89 (W): CA 51.065 51.065 55.228 -4.163 RESID 89 (W): CB 33.355 33.355 31.357 1.998 RESID 89 (W): H 7.608 7.608 7.403 0.205 RESID 90 (P): HA 4.485 4.485 4.499 -0.014 RESID 90 (P): C 175.311 175.311 175.840 -0.529 RESID 90 (P): CA 61.694 61.694 64.348 -2.654 RESID 90 (P): CB 34.413 34.413 32.449 1.964 RESID 91 (G): N 114.281 114.281 104.359 9.922 RESID 91 (G): C 171.114 171.114 172.387 -1.273 RESID 91 (G): CA 46.487 46.487 44.891 1.596 RESID 91 (G): H 9.473 9.473 7.887 1.586 RESID 92 (P): HA 4.527 4.527 4.391 0.136 RESID 92 (P): C 173.803 173.803 175.520 -1.717 RESID 92 (P): CA 63.037 63.037 63.871 -0.834 RESID 92 (P): CB 29.092 29.092 32.757 -3.665 RESID 93 (V): N 125.784 125.784 116.379 9.405 RESID 93 (V): HA 4.258 4.258 4.093 0.165 RESID 93 (V): C 171.889 171.889 174.066 -2.177 RESID 93 (V): CA 62.170 62.170 59.704 2.466 RESID 93 (V): CB 34.234 34.234 34.647 -0.413 RESID 93 (V): H 8.807 8.807 7.361 1.446 RESID 94 (T): N 129.210 129.210 120.762 8.448 RESID 94 (T): HA 4.978 4.978 4.699 0.279 RESID 94 (T): C 171.973 171.973 173.358 -1.385 RESID 94 (T): CA 60.880 60.880 61.988 -1.108 RESID 94 (T): CB 69.782 69.782 69.613 0.169 RESID 94 (T): H 8.902 8.902 8.470 0.432 RESID 95 (F): N 125.763 125.763 124.613 1.150 RESID 95 (F): HA 5.570 5.570 4.895 0.675 RESID 95 (F): C 174.118 174.118 174.669 -0.551 RESID 95 (F): CA 56.558 56.558 56.529 0.029 RESID 95 (F): CB 44.415 44.415 42.744 1.671 RESID 95 (F): H 9.750 9.750 8.067 1.683 RESID 96 (V): N 122.662 122.662 122.101 0.561 RESID 96 (V): HA 4.527 4.527 4.380 0.147 RESID 96 (V): C 174.794 174.794 175.125 -0.331 RESID 96 (V): CA 62.134 62.134 62.228 -0.094 RESID 96 (V): CB 32.127 32.127 31.410 0.717 RESID 96 (V): H 8.896 8.896 8.490 0.406 RESID 97 (F): N 132.248 132.248 128.433 3.815 RESID 97 (F): HA 4.857 4.857 4.889 -0.032 RESID 97 (F): C 171.456 171.456 174.187 -2.731 RESID 97 (F): CA 55.502 55.502 55.495 0.007 RESID 97 (F): CB 42.120 42.120 39.925 2.196 RESID 97 (F): H 9.319 9.319 8.500 0.819 RESID 98 (P): HA 3.884 3.884 4.872 -0.988 RESID 98 (P): C 172.793 172.793 176.031 -3.238 RESID 98 (P): CA 63.497 63.497 62.231 1.266 RESID 98 (P): CB 32.208 32.208 30.860 1.348 RESID 99 (A): N 126.126 126.126 128.994 -2.868 RESID 99 (A): HA 5.181 5.181 4.026 1.155 RESID 99 (A): C 173.850 173.850 177.465 -3.615 RESID 99 (A): CA 48.477 48.477 50.854 -2.377 RESID 99 (A): CB 20.123 20.123 18.311 1.812 RESID 99 (A): H 8.243 8.243 7.718 0.524 RESID 100 (P): C 175.808 175.808 176.836 -1.028 RESID 100 (P): CA 61.719 61.719 63.694 -1.975 RESID 100 (P): CB 33.022 33.022 32.054 0.968 RESID 101 (A): N 123.863 123.863 120.555 3.308 RESID 101 (A): HA 4.009 4.009 3.948 0.061 RESID 101 (A): C 176.502 176.502 178.037 -1.535 RESID 101 (A): CA 54.332 54.332 52.258 2.074 RESID 101 (A): CB 18.247 18.247 17.536 0.711 RESID 101 (A): H 8.817 8.817 7.911 0.906 RESID 102 (T): N 135.451 135.451 109.985 25.466 RESID 102 (T): HA 3.883 3.883 4.045 -0.162 RESID 102 (T): C 174.834 174.834 174.644 0.190 RESID 102 (T): CA 61.910 61.910 63.680 -1.770 RESID 102 (T): CB 68.732 68.732 69.322 -0.590 RESID 102 (T): H 6.937 6.937 8.225 -1.288 RESID 103 (T): N 125.315 125.315 111.735 13.580 RESID 103 (T): HA 4.283 4.283 4.374 -0.091 RESID 103 (T): C 170.368 170.368 172.738 -2.370 RESID 103 (T): CA 62.058 62.058 61.833 0.225 RESID 103 (T): CB 68.276 68.276 68.385 -0.109 RESID 103 (T): H 7.700 7.700 7.596 0.104 RESID 104 (P): C 176.665 176.665 175.667 0.998 RESID 104 (P): CA 62.856 62.856 62.397 0.459 RESID 104 (P): CB 30.340 30.340 31.414 -1.074 RESID 105 (R): N 123.437 123.437 114.415 9.022 RESID 105 (R): HA 4.698 4.698 4.315 0.383 RESID 105 (R): C 177.178 177.178 175.420 1.758 RESID 105 (R): CA 55.813 55.813 56.279 -0.466 RESID 105 (R): CB 30.248 30.248 30.628 -0.380 RESID 105 (R): H 8.871 8.871 7.681 1.190 RESID 106 (W): N 115.137 115.137 118.641 -3.504 RESID 106 (W): HA 4.473 4.473 4.632 -0.159 RESID 106 (W): C 173.869 173.869 176.221 -2.352 RESID 106 (W): CA 58.917 58.917 57.677 1.240 RESID 106 (W): CB 25.124 25.124 28.241 -3.117 RESID 106 (W): H 6.556 6.556 7.243 -0.687 RESID 107 (L): N 119.252 119.252 115.058 4.194 RESID 107 (L): HA 4.663 4.663 4.645 0.018 RESID 107 (L): C 175.213 175.213 176.850 -1.637 RESID 107 (L): CA 53.023 53.023 56.641 -3.618 RESID 107 (L): CB 45.941 45.941 40.851 5.090 RESID 107 (L): H 7.048 7.048 7.444 -0.396 RESID 108 (T): N 106.849 106.849 109.937 -3.088 RESID 108 (T): HA 4.240 4.240 4.659 -0.419 RESID 108 (T): C 178.353 178.353 174.822 3.531 RESID 108 (T): CA 63.325 63.325 62.465 0.860 RESID 108 (T): CB 69.149 69.149 71.906 -2.757 RESID 108 (T): H 7.240 7.240 7.477 -0.237 RESID 109 (G): N 113.488 113.488 109.839 3.649 RESID 109 (G): C 174.689 174.689 173.902 0.787 RESID 109 (G): CA 46.182 46.182 46.443 -0.261 RESID 109 (G): H 8.415 8.415 8.826 -0.411 RESID 110 (R): N 124.617 124.617 118.560 6.057 RESID 110 (R): HA 4.258 4.258 4.538 -0.280 RESID 110 (R): C 173.194 173.194 174.497 -1.303 RESID 110 (R): CA 56.244 56.244 55.741 0.503 RESID 110 (R): CB 29.134 29.134 31.046 -1.912 RESID 110 (R): H 8.609 8.609 7.846 0.763 RESID 111 (F): N 122.359 122.359 119.991 2.368 RESID 111 (F): HA 4.569 4.569 4.514 0.055 RESID 111 (F): C 173.290 173.290 174.849 -1.559 RESID 111 (F): CA 57.377 57.377 57.443 -0.066 RESID 111 (F): CB 40.943 40.943 40.088 0.855 RESID 111 (F): H 7.214 7.214 7.999 -0.785 RESID 112 (D): N 123.218 123.218 118.456 4.762 RESID 112 (D): HA 5.128 5.128 4.626 0.502 RESID 112 (D): C 173.995 173.995 174.400 -0.405 RESID 112 (D): CA 52.968 52.968 53.071 -0.103 RESID 112 (D): CB 39.898 39.898 39.803 0.095 RESID 112 (D): H 8.633 8.633 6.958 1.675 RESID 113 (S): N 113.789 113.789 115.382 -1.593 RESID 113 (S): HA 5.201 5.201 5.325 -0.124 RESID 113 (S): C 170.482 170.482 173.207 -2.725 RESID 113 (S): CA 56.655 56.655 58.131 -1.476 RESID 113 (S): CB 66.545 66.545 65.903 0.642 RESID 113 (S): H 7.334 7.334 7.949 -0.615 RESID 114 (L): N 123.585 123.585 124.878 -1.293 RESID 114 (L): HA 4.607 4.607 4.759 -0.152 RESID 114 (L): C 172.006 172.006 175.841 -3.835 RESID 114 (L): CA 54.393 54.393 54.095 0.298 RESID 114 (L): CB 47.897 47.897 45.340 2.557 RESID 114 (L): H 9.596 9.596 9.172 0.424 RESID 115 (A): N 134.098 134.098 127.680 6.418 RESID 115 (A): HA 5.040 5.040 4.549 0.491 RESID 115 (A): C 174.244 174.244 175.975 -1.731 RESID 115 (A): CA 50.771 50.771 51.877 -1.106 RESID 115 (A): CB 20.440 20.440 19.335 1.105 RESID 115 (A): H 8.710 8.710 8.884 -0.174 RESID 116 (V): N 114.917 114.917 123.130 -8.213 RESID 116 (V): HA 5.804 5.804 5.013 0.791 RESID 116 (V): C 173.384 173.384 173.564 -0.180 RESID 116 (V): CA 58.466 58.466 59.989 -1.523 RESID 116 (V): CB 35.919 35.919 35.856 0.063 RESID 116 (V): H 9.200 9.200 8.261 0.939 RESID 117 (R): N 123.415 123.415 124.412 -0.997 RESID 117 (R): HA 4.957 4.957 4.839 0.118 RESID 117 (R): C 171.643 171.643 173.516 -1.873 RESID 117 (R): CA 57.332 57.332 54.814 2.518 RESID 117 (R): CB 37.434 37.434 35.047 2.387 RESID 117 (R): H 8.914 8.914 8.986 -0.072 RESID 118 (V): HA 3.768 3.768 5.264 -1.496 RESID 118 (V): C 172.451 172.451 174.776 -2.325 RESID 118 (V): CA 60.850 60.850 60.989 -0.139 RESID 118 (V): CB 30.634 30.634 34.537 -3.903 RESID 119 (T): N 119.817 119.817 119.733 0.084 RESID 119 (T): HA 4.445 4.445 4.716 -0.271 RESID 119 (T): C 169.695 169.695 172.720 -3.025 RESID 119 (T): CA 60.303 60.303 60.694 -0.391 RESID 119 (T): CB 69.547 69.547 70.774 -1.227 RESID 119 (T): H 7.220 7.220 8.359 -1.139 RESID 120 (D): N 123.103 123.103 125.330 -2.227 RESID 120 (D): HA 4.430 4.430 4.947 -0.517 RESID 120 (D): C 176.222 176.222 174.357 1.865 RESID 120 (D): CA 51.852 51.852 54.424 -2.572 RESID 120 (D): CB 41.222 41.222 40.507 0.715 RESID 120 (D): H 8.543 8.543 8.713 -0.170 RESID 121 (H): N 130.229 130.229 119.542 10.687 RESID 121 (H): C 173.663 173.663 173.449 0.214 RESID 121 (H): CA 56.695 56.695 56.393 0.302 RESID 121 (H): CB 31.574 31.574 30.272 1.302 RESID 121 (H): H 8.748 8.748 8.394 0.354 RESID 122 (P): HA 3.819 3.819 4.602 -0.783 RESID 122 (P): C 173.058 173.058 177.333 -4.275 RESID 122 (P): CA 65.226 65.226 61.858 3.369 RESID 122 (P): CB 32.133 32.133 32.547 -0.414 RESID 123 (L): N 123.630 123.630 119.988 3.642 RESID 123 (L): HA 4.275 4.275 4.175 0.100 RESID 123 (L): C 176.924 176.924 177.984 -1.060 RESID 123 (L): CA 57.006 57.006 55.673 1.333 RESID 123 (L): CB 42.237 42.237 41.785 0.452 RESID 123 (L): H 8.740 8.740 8.267 0.473 RESID 124 (V): N 121.948 121.948 118.526 3.422 RESID 124 (V): HA 3.185 3.185 3.773 -0.588 RESID 124 (V): C 176.687 176.687 177.728 -1.041 RESID 124 (V): CA 66.715 66.715 65.925 0.790 RESID 124 (V): CB 31.223 31.223 31.099 0.124 RESID 124 (V): H 7.485 7.485 7.806 -0.321 RESID 125 (V): N 120.958 120.958 118.673 2.285 RESID 125 (V): HA 3.130 3.130 3.671 -0.541 RESID 125 (V): C 175.870 175.870 177.750 -1.880 RESID 125 (V): CA 67.653 67.653 66.403 1.250 RESID 125 (V): CB 31.800 31.800 29.703 2.097 RESID 125 (V): H 8.539 8.539 7.444 1.095 RESID 126 (A): N 121.912 121.912 122.986 -1.074 RESID 126 (A): HA 3.986 3.986 3.945 0.041 RESID 126 (A): C 179.476 179.476 180.000 -0.524 RESID 126 (A): CA 55.299 55.299 54.978 0.321 RESID 126 (A): CB 18.011 18.011 18.195 -0.184 RESID 126 (A): H 7.445 7.445 8.319 -0.874 RESID 127 (L): N 123.493 123.493 118.988 4.505 RESID 127 (L): HA 3.956 3.956 4.185 -0.229 RESID 127 (L): C 176.544 176.544 178.527 -1.983 RESID 127 (L): CA 58.538 58.538 57.909 0.629 RESID 127 (L): CB 42.361 42.361 41.884 0.477 RESID 127 (L): H 8.669 8.669 7.823 0.846 RESID 128 (C): N 118.765 118.765 118.629 0.136 RESID 128 (C): HA 4.196 4.196 4.445 -0.249 RESID 128 (C): C 177.798 177.798 177.359 0.439 RESID 128 (C): CA 65.208 65.208 61.661 3.547 RESID 128 (C): CB 26.945 26.945 26.582 0.363 RESID 128 (C): H 9.001 9.001 8.889 0.112 RESID 129 (Q): N 122.609 122.609 121.272 1.337 RESID 129 (Q): HA 3.804 3.804 4.073 -0.269 RESID 129 (Q): C 176.678 176.678 177.914 -1.236 RESID 129 (Q): CA 59.381 59.381 58.500 0.881 RESID 129 (Q): CB 28.109 28.109 27.339 0.770 RESID 129 (Q): H 8.853 8.853 8.933 -0.080 RESID 130 (A): N 122.827 122.827 122.917 -0.090 RESID 130 (A): HA 4.057 4.057 4.046 0.011 RESID 130 (A): C 177.984 177.984 179.558 -1.574 RESID 130 (A): CA 54.528 54.528 54.635 -0.107 RESID 130 (A): CB 18.767 18.767 18.386 0.381 RESID 130 (A): H 7.779 7.779 7.680 0.099 RESID 131 (Y): N 120.835 120.835 119.820 1.015 RESID 131 (Y): HA 4.449 4.449 4.219 0.230 RESID 131 (Y): C 175.445 175.445 177.070 -1.625 RESID 131 (Y): CA 57.732 57.732 59.800 -2.068 RESID 131 (Y): CB 39.526 39.526 39.047 0.479 RESID 131 (Y): H 8.961 8.961 7.840 1.121 RESID 132 (G): N 105.241 105.241 104.430 0.811 RESID 132 (G): C 171.502 171.502 173.998 -2.496 RESID 132 (G): CA 44.783 44.783 45.134 -0.351 RESID 132 (G): H 8.031 8.031 8.093 -0.062 RESID 133 (K): N 120.840 120.840 118.617 2.223 RESID 133 (K): HA 4.594 4.594 4.769 -0.175 RESID 133 (K): C 169.249 169.249 174.028 -4.779 RESID 133 (K): CA 54.472 54.472 53.195 1.277 RESID 133 (K): CB 33.454 33.454 35.025 -1.571 RESID 133 (K): H 7.577 7.577 7.583 -0.006 RESID 134 (P): HA 4.733 4.733 4.309 0.424 RESID 134 (P): C 171.449 171.449 175.579 -4.130 RESID 134 (P): CA 62.111 62.111 63.583 -1.472 RESID 134 (P): CB 33.825 33.825 32.308 1.517 RESID 135 (L): N 113.273 113.273 119.673 -6.400 RESID 135 (L): HA 4.799 4.799 5.022 -0.223 RESID 135 (L): C 177.456 177.456 175.557 1.899 RESID 135 (L): CA 52.729 52.729 53.268 -0.539 RESID 135 (L): CB 45.694 45.694 46.285 -0.591 RESID 135 (L): H 8.047 8.047 8.281 -0.234 RESID 136 (V): N 121.108 121.108 122.440 -1.332 RESID 136 (V): HA 4.373 4.373 4.039 0.334 RESID 136 (V): C 174.541 174.541 174.424 0.117 RESID 136 (V): CA 63.623 63.623 62.772 0.851 RESID 136 (V): CB 32.755 32.755 32.521 0.234 RESID 136 (V): H 7.445 7.445 8.231 -0.786 RESID 137 (S): N 122.661 122.661 121.432 1.229 RESID 137 (S): HA 4.884 4.884 4.967 -0.083 RESID 137 (S): C 172.078 172.078 173.655 -1.577 RESID 137 (S): CA 58.578 58.578 56.542 2.036 RESID 137 (S): CB 66.225 66.225 64.289 1.936 RESID 137 (S): H 8.949 8.949 8.475 0.474 RESID 138 (T): N 123.977 123.977 121.808 2.169 RESID 138 (T): HA 4.732 4.732 4.633 0.099 RESID 138 (T): C 171.239 171.239 173.586 -2.347 RESID 138 (T): CA 59.571 59.571 60.727 -1.155 RESID 138 (T): CB 69.570 69.570 71.906 -2.336 RESID 138 (T): H 8.361 8.361 9.007 -0.646 RESID 139 (S): HA 4.097 4.097 4.425 -0.328 RESID 139 (S): C 174.145 174.145 174.707 -0.562 RESID 139 (S): CA 60.310 60.310 59.230 1.079 RESID 139 (S): CB 63.580 63.580 63.593 -0.013 RESID 140 (A): N 127.002 127.002 128.308 -1.306 RESID 140 (A): HA 4.292 4.292 4.243 0.049 RESID 140 (A): C 171.873 171.873 175.831 -3.958 RESID 140 (A): CA 51.170 51.170 52.423 -1.253 RESID 140 (A): CB 17.031 17.031 17.535 -0.504 RESID 140 (A): H 8.890 8.890 8.785 0.105 RESID 141 (N): N 122.123 122.123 119.321 2.802 RESID 141 (N): HA 4.977 4.977 4.928 0.049 RESID 141 (N): C 173.216 173.216 173.423 -0.207 RESID 141 (N): CA 53.779 53.779 52.498 1.281 RESID 141 (N): CB 40.556 40.556 40.235 0.321 RESID 141 (N): H 7.493 7.493 8.006 -0.513 RESID 142 (L): N 123.208 123.208 118.599 4.609 RESID 142 (L): HA 4.275 4.275 4.741 -0.466 RESID 142 (L): C 176.482 176.482 176.870 -0.388 RESID 142 (L): CA 53.429 53.429 53.599 -0.170 RESID 142 (L): CB 41.651 41.651 45.316 -3.665 RESID 142 (L): H 8.213 8.213 8.247 -0.034 RESID 143 (S): N 117.319 117.319 114.572 2.747 RESID 143 (S): HA 3.992 3.992 4.328 -0.336 RESID 143 (S): C 175.186 175.186 175.370 -0.184 RESID 143 (S): CA 60.151 60.151 60.502 -0.351 RESID 143 (S): CB 62.682 62.682 63.342 -0.660 RESID 143 (S): H 8.935 8.935 8.466 0.469 RESID 144 (G): N 116.524 116.524 106.106 10.418 RESID 144 (G): C 172.244 172.244 173.647 -1.403 RESID 144 (G): CA 45.389 45.389 45.015 0.374 RESID 144 (G): H 8.898 8.898 7.885 1.013 RESID 145 (L): N 124.304 124.304 123.222 1.082 RESID 145 (L): HA 4.782 4.782 4.678 0.104 RESID 145 (L): C 172.917 172.917 175.150 -2.233 RESID 145 (L): CA 52.557 52.557 52.306 0.251 RESID 145 (L): CB 40.319 40.319 42.716 -2.397 RESID 145 (L): H 7.930 7.930 7.593 0.337 RESID 147 (P): C 175.700 175.700 177.361 -1.661 RESID 147 (P): CA 62.617 62.617 62.167 0.450 RESID 147 (P): CB 32.576 32.576 32.910 -0.334 RESID 148 (C): N 122.919 122.919 123.117 -0.198 RESID 148 (C): HA 4.473 4.473 4.222 0.251 RESID 148 (C): C 174.213 174.213 175.501 -1.288 RESID 148 (C): CA 60.338 60.338 59.521 0.817 RESID 148 (C): CB 31.176 31.176 25.867 5.309 RESID 148 (C): H 8.380 8.380 8.589 -0.209 RESID 149 (R): N 123.553 123.553 122.294 1.259 RESID 149 (R): HA 4.468 4.468 2.627 1.841 RESID 149 (R): C 173.394 173.394 174.735 -1.341 RESID 149 (R): CA 57.222 57.222 57.493 -0.271 RESID 149 (R): CB 32.420 32.420 30.119 2.301 RESID 149 (R): H 9.767 9.767 8.610 1.157 RESID 150 (T): N 108.055 108.055 107.817 0.238 RESID 150 (T): HA 4.905 4.905 4.430 0.475 RESID 150 (T): C 172.896 172.896 174.907 -2.011 RESID 150 (T): CA 58.419 58.419 59.673 -1.254 RESID 150 (T): CB 73.440 73.440 71.998 1.442 RESID 150 (T): H 7.056 7.056 7.090 -0.034 RESID 151 (V): N 122.603 122.603 117.373 5.230 RESID 151 (V): C 175.607 175.607 177.107 -1.500 RESID 151 (V): CA 66.251 66.251 65.416 0.835 RESID 151 (V): CB 31.676 31.676 31.269 0.407 RESID 151 (V): H 8.697 8.697 8.752 -0.055 RESID 152 (D): N 120.304 120.304 119.099 1.205 RESID 152 (D): HA 4.208 4.208 4.350 -0.142 RESID 152 (D): C 178.056 178.056 178.311 -0.255 RESID 152 (D): CA 57.609 57.609 57.144 0.465 RESID 152 (D): CB 40.096 40.096 40.345 -0.249 RESID 152 (D): H 8.060 8.060 8.343 -0.283 RESID 153 (E): N 122.287 122.287 120.952 1.335 RESID 153 (E): HA 3.974 3.974 4.005 -0.031 RESID 153 (E): C 177.497 177.497 178.343 -0.846 RESID 153 (E): CA 59.610 59.610 59.376 0.234 RESID 153 (E): CB 29.286 29.286 29.331 -0.045 RESID 153 (E): H 7.752 7.752 8.280 -0.528 RESID 154 (V): N 121.854 121.854 119.592 2.262 RESID 154 (V): HA 3.917 3.917 3.734 0.183 RESID 154 (V): C 176.989 176.989 178.019 -1.030 RESID 154 (V): CA 66.407 66.407 65.894 0.512 RESID 154 (V): CB 30.880 30.880 31.666 -0.786 RESID 154 (V): H 7.534 7.534 7.717 -0.183 RESID 155 (R): N 120.258 120.258 119.757 0.501 RESID 155 (R): HA 3.806 3.806 4.437 -0.631 RESID 155 (R): C 177.648 177.648 178.533 -0.885 RESID 155 (R): CA 58.904 58.904 58.572 0.332 RESID 155 (R): CB 29.825 29.825 30.071 -0.246 RESID 155 (R): H 8.180 8.180 7.750 0.430 RESID 156 (A): N 123.373 123.373 122.725 0.648 RESID 156 (A): HA 3.998 3.998 4.082 -0.084 RESID 156 (A): C 177.874 177.874 179.455 -1.581 RESID 156 (A): CA 54.785 54.785 54.598 0.187 RESID 156 (A): CB 18.125 18.125 18.413 -0.288 RESID 156 (A): H 7.762 7.762 8.228 -0.466 RESID 157 (Q): N 117.053 117.053 116.831 0.222 RESID 157 (Q): HA 3.898 3.898 4.187 -0.289 RESID 157 (Q): C 175.684 175.684 177.203 -1.519 RESID 157 (Q): CA 59.242 59.242 57.981 1.261 RESID 157 (Q): CB 30.256 30.256 29.354 0.902 RESID 157 (Q): H 7.542 7.542 8.420 -0.878 RESID 158 (F): N 115.624 115.624 119.382 -3.758 RESID 158 (F): HA 4.007 4.007 4.744 -0.737 RESID 158 (F): C 174.990 174.990 175.764 -0.774 RESID 158 (F): CA 58.835 58.835 58.722 0.113 RESID 158 (F): CB 38.720 38.720 41.113 -2.393 RESID 158 (F): H 8.819 8.819 8.118 0.701 RESID 159 (G): N 111.409 111.409 107.226 4.183 RESID 159 (G): C 173.290 173.290 174.524 -1.234 RESID 159 (G): CA 44.494 44.494 44.785 -0.291 RESID 159 (G): H 7.449 7.449 7.750 -0.301 RESID 160 (A): N 124.308 124.308 123.497 0.811 RESID 160 (A): HA 3.801 3.801 4.323 -0.522 RESID 160 (A): C 177.072 177.072 177.669 -0.597 RESID 160 (A): CA 55.117 55.117 53.949 1.168 RESID 160 (A): CB 18.583 18.583 18.908 -0.325 RESID 160 (A): H 8.404 8.404 7.592 0.812 RESID 161 (A): N 119.400 119.400 119.017 0.383 RESID 161 (A): HA 4.386 4.386 4.066 0.320 RESID 161 (A): C 176.067 176.067 176.620 -0.553 RESID 161 (A): CA 51.133 51.133 52.859 -1.726 RESID 161 (A): CB 18.726 18.726 17.935 0.791 RESID 161 (A): H 8.386 8.386 8.514 -0.128 RESID 162 (F): N 127.462 127.462 113.682 13.780 RESID 162 (F): HA 4.360 4.360 4.591 -0.231 RESID 162 (F): C 172.700 172.700 174.161 -1.461 RESID 162 (F): CA 57.939 57.939 59.113 -1.174 RESID 162 (F): CB 40.230 40.230 38.815 1.415 RESID 162 (F): H 7.581 7.581 7.895 -0.314 RESID 163 (P): HA 4.335 4.335 4.581 -0.246 RESID 163 (P): C 173.089 173.089 175.082 -1.993 RESID 163 (P): CA 63.211 63.211 63.633 -0.422 RESID 163 (P): CB 31.047 31.047 30.220 0.827 RESID 164 (V): N 124.556 124.556 110.918 13.638 RESID 164 (V): HA 4.954 4.954 4.437 0.517 RESID 164 (V): C 173.228 173.228 174.259 -1.031 RESID 164 (V): CA 58.672 58.672 59.120 -0.448 RESID 164 (V): CB 35.060 35.060 35.611 -0.551 RESID 164 (V): H 8.047 8.047 7.229 0.818 RESID 165 (V): N 132.621 132.621 118.595 14.026 RESID 165 (V): HA 4.383 4.383 4.429 -0.046 RESID 165 (V): C 171.674 171.674 174.062 -2.388 RESID 165 (V): CA 59.631 59.631 59.503 0.128 RESID 165 (V): CB 32.569 32.569 31.347 1.222 RESID 165 (V): H 8.854 8.854 8.369 0.485 RESID 166 (P): HA 4.116 4.116 4.208 -0.092 RESID 166 (P): C 174.005 174.005 176.307 -2.302 RESID 166 (P): CA 62.670 62.670 63.831 -1.161 RESID 166 (P): CB 32.127 32.127 32.064 0.063 RESID 167 (G): N 106.326 106.326 109.171 -2.845 RESID 167 (G): C 170.058 170.058 172.475 -2.417 RESID 167 (G): CA 44.270 44.270 44.684 -0.414 RESID 167 (G): H 7.099 7.099 8.090 -0.991 RESID 168 (E): N 119.375 119.375 120.609 -1.234 RESID 168 (E): HA 4.939 4.939 4.716 0.223 RESID 168 (E): C 176.492 176.492 175.178 1.314 RESID 168 (E): CA 54.669 54.669 56.017 -1.348 RESID 168 (E): CB 32.544 32.544 31.468 1.076 RESID 168 (E): H 8.534 8.534 8.432 0.102 RESID 169 (T): N 113.112 113.112 118.144 -5.032 RESID 169 (T): HA 4.436 4.436 4.488 -0.052 RESID 169 (T): C 173.498 173.498 175.118 -1.620 RESID 169 (T): CA 61.481 61.481 61.612 -0.131 RESID 169 (T): CB 70.152 70.152 69.952 0.200 RESID 169 (T): H 8.724 8.724 8.374 0.350 RESID 170 (G): N 108.019 108.019 110.594 -2.575 RESID 170 (G): C 173.724 173.724 173.959 -0.235 RESID 170 (G): CA 46.089 46.089 45.267 0.822 RESID 170 (G): H 8.407 8.407 8.554 -0.147 RESID 171 (G): N 108.426 108.426 108.003 0.423 RESID 171 (G): C 173.321 173.321 175.171 -1.850 RESID 171 (G): CA 45.900 45.900 44.939 0.961 RESID 171 (G): H 7.918 7.918 7.633 0.285 RESID 172 (R): N 121.603 121.603 119.097 2.506 RESID 172 (R): HA 4.282 4.282 3.909 0.373 RESID 172 (R): C 175.010 175.010 175.734 -0.724 RESID 172 (R): CA 56.194 56.194 57.799 -1.605 RESID 172 (R): CB 30.604 30.604 28.912 1.692 RESID 172 (R): H 8.005 8.005 8.494 -0.489 RESID 173 (L): N 123.359 123.359 121.730 1.629 RESID 173 (L): HA 4.197 4.197 4.231 -0.034 RESID 173 (L): C 175.601 175.601 176.897 -1.296 RESID 173 (L): CA 56.128 56.128 54.479 1.649 RESID 173 (L): CB 42.844 42.844 42.407 0.437 RESID 173 (L): H 8.458 8.458 7.878 0.580 RESID 174 (N): N 118.703 118.703 119.245 -0.542 RESID 174 (N): HA 5.082 5.082 4.548 0.534 RESID 174 (N): C 170.928 170.928 174.127 -3.199 RESID 174 (N): CA 51.065 51.065 52.321 -1.256 RESID 174 (N): CB 39.723 39.723 37.856 1.867 RESID 174 (N): H 7.920 7.920 8.236 -0.316 RESID 175 (P): HA 5.107 5.107 4.379 0.728 RESID 175 (P): C 174.798 174.798 175.979 -1.181 RESID 175 (P): CA 62.540 62.540 62.686 -0.146 RESID 175 (P): CB 32.325 32.325 32.508 -0.183 RESID 176 (S): N 119.226 119.226 116.193 3.033 RESID 176 (S): HA 4.107 4.107 4.504 -0.397 RESID 176 (S): C 173.269 173.269 173.947 -0.678 RESID 176 (S): CA 59.755 59.755 57.381 2.374 RESID 176 (S): CB 64.075 64.075 63.758 0.317 RESID 176 (S): H 8.429 8.429 8.307 0.122 RESID 177 (E): N 127.233 127.233 126.270 0.963 RESID 177 (E): HA 4.527 4.527 4.610 -0.083 RESID 177 (E): C 172.752 172.752 174.278 -1.526 RESID 177 (E): CA 56.133 56.133 54.735 1.398 RESID 177 (E): CB 31.251 31.251 33.491 -2.240 RESID 177 (E): H 8.075 8.075 8.570 -0.496 RESID 178 (I): N 124.536 124.536 121.520 3.016 RESID 178 (I): HA 4.773 4.773 4.596 0.177 RESID 178 (I): C 174.097 174.097 175.087 -0.990 RESID 178 (I): CA 60.257 60.257 60.035 0.222 RESID 178 (I): CB 39.202 39.202 39.511 -0.309 RESID 178 (I): H 8.388 8.388 8.442 -0.054 RESID 179 (R): N 127.001 127.001 126.636 0.365 RESID 179 (R): HA 4.888 4.888 4.928 -0.040 RESID 179 (R): C 173.066 173.066 174.381 -1.315 RESID 179 (R): CA 53.857 53.857 53.736 0.121 RESID 179 (R): CB 35.040 35.040 34.320 0.720 RESID 179 (R): H 8.859 8.859 8.589 0.270 RESID 180 (D): N 123.986 123.986 121.268 2.718 RESID 180 (D): HA 4.450 4.450 4.863 -0.413 RESID 180 (D): C 176.171 176.171 176.350 -0.179 RESID 180 (D): CA 54.502 54.502 54.526 -0.024 RESID 180 (D): CB 43.459 43.459 40.850 2.609 RESID 180 (D): H 8.727 8.727 9.010 -0.283 RESID 181 (A): N 130.994 130.994 128.301 2.693 RESID 181 (A): HA 3.517 3.517 3.974 -0.457 RESID 181 (A): C 175.373 175.373 178.243 -2.870 RESID 181 (A): CA 55.196 55.196 54.266 0.930 RESID 181 (A): CB 18.266 18.266 18.468 -0.202 RESID 181 (A): H 8.741 8.741 8.533 0.208 RESID 182 (L): N 114.377 114.377 118.484 -4.107 RESID 182 (L): HA 4.019 4.019 4.207 -0.188 RESID 182 (L): C 178.118 178.118 178.529 -0.411 RESID 182 (L): CA 56.586 56.586 57.527 -0.941 RESID 182 (L): CB 41.092 41.092 41.412 -0.320 RESID 182 (L): H 8.324 8.324 8.295 0.029 RESID 183 (T): N 107.179 107.179 110.359 -3.180 RESID 183 (T): HA 4.397 4.397 4.437 -0.040 RESID 183 (T): C 175.103 175.103 175.050 0.053 RESID 183 (T): CA 61.290 61.290 62.096 -0.806 RESID 183 (T): CB 71.039 71.039 71.129 -0.090 RESID 183 (T): H 7.582 7.582 7.575 0.007 RESID 184 (G): N 112.846 112.846 111.200 1.646 RESID 184 (G): C 172.192 172.192 173.625 -1.433 RESID 184 (G): CA 45.794 45.794 45.062 0.732 RESID 184 (G): H 8.382 8.382 7.956 0.426 RESID 185 (E): N 122.081 122.081 119.323 2.758 RESID 185 (E): HA 4.180 4.180 4.711 -0.531 RESID 185 (E): C 174.503 174.503 176.361 -1.858 RESID 185 (E): CA 55.488 55.488 55.027 0.461 RESID 185 (E): CB 31.102 31.102 31.985 -0.883 RESID 185 (E): H 7.937 7.937 8.109 -0.172 RESID 186 (L): N 122.997 122.997 120.229 2.768 RESID 186 (L): HA 4.271 4.271 4.211 0.060 RESID 186 (L): C 175.746 175.746 175.987 -0.241 RESID 186 (L): CA 56.077 56.077 55.310 0.767 RESID 186 (L): CB 41.827 41.827 42.252 -0.425 RESID 186 (L): H 8.615 8.615 8.294 0.321 RESID 187 (F): N 127.401 127.401 118.050 9.351 RESID 187 (F): HA 4.390 4.390 4.794 -0.404 RESID 187 (F): C 173.366 173.366 175.695 -2.329 RESID 187 (F): CA 57.746 57.746 57.393 0.353 RESID 187 (F): CB 40.835 40.835 38.992 1.843 RESID 187 (F): H 8.798 8.798 8.215 0.583 RESID 188 (R): N 127.470 127.470 122.750 4.720 RESID 188 (R): HA 4.174 4.174 4.306 -0.132 RESID 188 (R): C 173.290 173.290 178.046 -4.756 RESID 188 (R): CA 55.338 55.338 57.683 -2.345 RESID 188 (R): CB 31.080 31.080 30.262 0.818 RESID 188 (R): H 8.019 8.019 7.979 0.040 RESID 189 (Q): N 124.578 124.578 120.160 4.418 RESID 189 (Q): HA 4.071 4.071 4.260 -0.189 RESID 189 (Q): C 173.819 173.819 176.113 -2.294 RESID 189 (Q): CA 55.784 55.784 56.764 -0.980 RESID 189 (Q): CB 29.808 29.808 29.145 0.663 RESID 189 (Q): H 8.174 8.174 8.352 -0.178 N HA C CA CB H RESID 4 (N): 2.594 0.058 -3.499 -1.438 0.248 0.088 RESID 5 (L): 3.057 -0.322 -2.160 -0.969 0.205 0.053 RESID 6 (Q): 5.084 0.046 -3.174 -0.616 0.780 0.448 RESID 7 (R): 1.197 0.033 -1.296 -1.181 -0.527 -0.231 RESID 8 (D): 3.576 -0.223 -1.624 -0.891 0.158 0.072 RESID 9 (A): 3.526 0.122 -0.341 -0.435 0.012 0.395 RESID 10 (I): 2.740 -0.100 -2.387 -0.542 -0.462 -0.249 RESID 11 (A): 1.192 0.013 -0.236 0.221 -0.169 -0.316 RESID 12 (A): -0.175 0.121 -0.255 -0.329 -0.763 -0.151 RESID 13 (A): 0.972 -0.215 -1.863 -0.350 -0.509 0.016 RESID 14 (I): 6.244 -0.627 -1.300 0.508 0.193 -0.134 RESID 15 (D): -0.433 0.018 -1.501 0.103 -0.631 -0.832 RESID 16 (V): 1.554 -0.153 -0.204 0.351 -0.610 -0.750 RESID 17 (L): 1.741 0.462 3.248 -0.550 -1.100 0.542 RESID 18 (N): 5.956 0.140 -2.392 -0.681 -1.174 0.688 RESID 19 (E): 4.078 0.163 -3.052 -1.303 -0.830 -0.866 RESID 20 (E): -4.726 -0.088 -1.826 0.315 -1.307 -0.577 RESID 21 (R): -1.784 0.087 -0.273 -0.907 1.672 -0.877 RESID 22 (V): 0.441 -0.415 -1.826 0.642 -0.761 -0.822 RESID 23 (I): -5.642 0.075 -1.767 0.067 1.240 -0.884 RESID 24 (A): 0.130 1.516 -1.108 -2.690 3.199 -0.208 RESID 25 (Y): -7.061 0.144 -4.213 -0.305 -5.829 -0.087 RESID 26 (P): ----- -0.769 -2.464 0.458 -2.210 ----- RESID 27 (T): -9.459 -0.568 -2.670 -1.216 -2.196 -2.026 RESID 28 (E): -0.959 ----- -1.342 5.510 -0.595 1.453 RESID 29 (A): 0.373 0.426 -0.397 0.532 1.513 1.516 RESID 30 (V): -10.857 0.528 1.729 -1.310 2.225 -0.238 RESID 31 (F): 0.215 -0.066 -1.698 1.148 0.438 0.979 RESID 32 (G): 3.837 ----- -0.538 -2.398 ----- 1.360 RESID 33 (V): -2.162 -0.027 -0.344 0.069 -0.789 -0.118 RESID 34 (G): 0.735 ----- -2.722 1.825 ----- -0.177 RESID 35 (C): -5.752 -0.015 -2.964 -1.401 1.258 -1.555 RESID 36 (D): 0.359 ----- -0.576 -0.270 2.168 0.135 RESID 37 (P): ----- 0.229 -1.021 0.237 0.472 ----- RESID 38 (D): -2.329 0.496 -0.063 -0.822 2.062 -0.443 RESID 39 (S): 1.351 -0.040 -2.926 -2.278 -3.940 -0.580 RESID 40 (E): 9.298 ----- -1.631 0.085 -0.910 -0.351 RESID 41 (T): 1.160 -0.533 -1.108 0.681 0.306 -0.164 RESID 42 (A): 3.295 -0.261 -2.116 0.634 1.083 0.571 RESID 43 (V): 0.752 0.262 -0.508 0.917 -0.996 0.693 RESID 44 (M): 0.958 0.300 0.888 -1.988 -2.821 0.536 RESID 45 (R): 3.073 0.035 -0.541 0.573 -0.599 -0.413 RESID 46 (L): 6.134 -0.178 -2.156 1.725 -0.608 0.529 RESID 47 (L): 2.875 -0.059 -0.018 0.653 -1.801 0.852 RESID 48 (E): 2.672 -0.077 -0.018 0.275 -0.428 0.317 RESID 49 (L): 7.273 -0.216 -0.864 1.024 0.430 0.393 RESID 50 (K): -2.563 -0.128 -2.546 -0.610 -1.210 -0.440 RESID 51 (Q): 1.870 0.598 -1.825 -0.508 -1.179 0.085 RESID 52 (R): 2.638 0.654 -2.391 -4.651 5.055 -0.271 RESID 53 (P): ----- -0.430 -0.255 -2.511 1.184 ----- RESID 54 (V): 4.960 1.058 -2.361 -2.331 0.672 1.073 RESID 55 (D): 1.336 -0.171 -1.256 -0.937 0.273 0.318 RESID 56 (K): 1.929 0.130 -0.886 2.360 -0.378 -0.833 RESID 57 (G): -0.634 ----- -3.664 -0.798 ----- -1.014 RESID 58 (L): 0.838 0.188 -2.615 -2.146 5.296 0.487 RESID 59 (I): 4.585 0.073 -0.375 -0.233 -6.081 -0.060 RESID 60 (L): -0.768 0.433 -1.754 -0.551 -1.114 -0.010 RESID 61 (I): 1.751 0.142 -2.468 0.133 1.299 0.876 RESID 62 (A): -5.327 0.201 -1.460 0.420 2.306 -0.609 RESID 63 (A): -6.103 -0.767 -1.023 0.610 1.568 -0.704 RESID 64 (N): -5.519 -0.468 -2.992 0.187 -0.235 -0.614 RESID 65 (Y): 0.768 -0.535 -1.452 -0.576 0.778 0.166 RESID 66 (E): 2.130 -0.592 0.131 0.821 -0.532 -0.183 RESID 67 (Q): 1.990 -0.435 -1.111 1.480 0.490 -0.060 RESID 68 (L): -3.704 -0.468 -2.236 -0.453 1.361 -0.841 RESID 69 (K): -0.706 ----- -2.823 1.435 -1.759 -0.802 RESID 70 (P): ----- -0.438 -0.327 1.505 -1.226 ----- RESID 71 (Y): -6.625 -0.540 -0.097 -0.021 0.694 0.342 RESID 72 (I): -3.919 0.748 -3.443 -0.016 0.667 -0.025 RESID 73 (D): 0.012 0.552 -3.167 -3.746 0.363 -0.366 RESID 74 (D): 8.050 0.553 2.861 -2.661 1.767 -0.144 RESID 75 (T): 2.476 -0.379 -1.066 1.704 0.999 0.754 RESID 76 (M): 2.804 0.100 -0.640 0.309 -2.857 1.126 RESID 77 (L): 1.195 0.160 1.370 0.153 0.369 -0.229 RESID 78 (T): -1.753 -0.032 -0.130 0.071 0.639 1.203 RESID 79 (D): -1.717 -0.078 -0.519 0.394 -0.957 0.028 RESID 80 (V): 1.454 -0.083 -0.064 0.212 -0.148 0.419 RESID 81 (Q): 3.551 -0.203 -0.128 -0.194 0.725 -0.833 RESID 82 (R): 1.348 -0.552 -3.011 1.922 0.910 0.428 RESID 83 (E): 0.062 0.040 -0.946 -0.355 -0.379 -0.166 RESID 84 (T): 1.029 -0.323 -2.286 -1.068 -0.102 -0.605 RESID 85 (I): 2.174 -1.228 -1.666 -0.943 -0.184 -1.217 RESID 86 (F): -2.653 -0.107 0.312 -1.682 -3.062 -0.256 RESID 87 (S): 0.995 0.104 -1.176 0.502 -0.663 -0.789 RESID 88 (R): 0.757 0.553 -1.515 -2.870 -1.234 -0.465 RESID 89 (W): 5.606 0.455 -0.509 -4.163 1.998 0.205 RESID 90 (P): ----- -0.014 -0.529 -2.654 1.964 ----- RESID 91 (G): 9.922 ----- -1.273 1.596 ----- 1.586 RESID 92 (P): ----- 0.136 -1.717 -0.834 -3.665 ----- RESID 93 (V): 9.405 0.165 -2.177 2.466 -0.413 1.446 RESID 94 (T): 8.448 0.279 -1.385 -1.108 0.169 0.432 RESID 95 (F): 1.150 0.675 -0.551 0.029 1.671 1.683 RESID 96 (V): 0.561 0.147 -0.331 -0.094 0.717 0.406 RESID 97 (F): 3.815 -0.032 -2.731 0.007 2.196 0.819 RESID 98 (P): ----- -0.988 -3.238 1.266 1.348 ----- RESID 99 (A): -2.868 1.155 -3.615 -2.377 1.812 0.524 RESID 100 (P): ----- ----- -1.028 -1.975 0.968 ----- RESID 101 (A): 3.308 0.061 -1.535 2.074 0.711 0.906 RESID 102 (T): 25.466 -0.162 0.190 -1.770 -0.590 -1.288 RESID 103 (T): 13.580 -0.091 -2.370 0.225 -0.109 0.104 RESID 104 (P): ----- ----- 0.998 0.459 -1.074 ----- RESID 105 (R): 9.022 0.383 1.758 -0.466 -0.380 1.190 RESID 106 (W): -3.504 -0.159 -2.352 1.240 -3.117 -0.687 RESID 107 (L): 4.194 0.018 -1.637 -3.618 5.090 -0.396 RESID 108 (T): -3.088 -0.419 3.531 0.860 -2.757 -0.237 RESID 109 (G): 3.649 ----- 0.787 -0.261 ----- -0.411 RESID 110 (R): 6.057 -0.280 -1.303 0.503 -1.912 0.763 RESID 111 (F): 2.368 0.055 -1.559 -0.066 0.855 -0.785 RESID 112 (D): 4.762 0.502 -0.405 -0.103 0.095 1.675 RESID 113 (S): -1.593 -0.124 -2.725 -1.476 0.642 -0.615 RESID 114 (L): -1.293 -0.152 -3.835 0.298 2.557 0.424 RESID 115 (A): 6.418 0.491 -1.731 -1.106 1.105 -0.174 RESID 116 (V): -8.213 0.791 -0.180 -1.523 0.063 0.939 RESID 117 (R): -0.997 0.118 -1.873 2.518 2.387 -0.072 RESID 118 (V): ----- -1.496 -2.325 -0.139 -3.903 ----- RESID 119 (T): 0.084 -0.271 -3.025 -0.391 -1.227 -1.139 RESID 120 (D): -2.227 -0.517 1.865 -2.572 0.715 -0.170 RESID 121 (H): 10.687 ----- 0.214 0.302 1.302 0.354 RESID 122 (P): ----- -0.783 -4.275 3.369 -0.414 ----- RESID 123 (L): 3.642 0.100 -1.060 1.333 0.452 0.473 RESID 124 (V): 3.422 -0.588 -1.041 0.790 0.124 -0.321 RESID 125 (V): 2.285 -0.541 -1.880 1.250 2.097 1.095 RESID 126 (A): -1.074 0.041 -0.524 0.321 -0.184 -0.874 RESID 127 (L): 4.505 -0.229 -1.983 0.629 0.477 0.846 RESID 128 (C): 0.136 -0.249 0.439 3.547 0.363 0.112 RESID 129 (Q): 1.337 -0.269 -1.236 0.881 0.770 -0.080 RESID 130 (A): -0.090 0.011 -1.574 -0.107 0.381 0.099 RESID 131 (Y): 1.015 0.230 -1.625 -2.068 0.479 1.121 RESID 132 (G): 0.811 ----- -2.496 -0.351 ----- -0.062 RESID 133 (K): 2.223 -0.175 -4.779 1.277 -1.571 -0.006 RESID 134 (P): ----- 0.424 -4.130 -1.472 1.517 ----- RESID 135 (L): -6.400 -0.223 1.899 -0.539 -0.591 -0.234 RESID 136 (V): -1.332 0.334 0.117 0.851 0.234 -0.786 RESID 137 (S): 1.229 -0.083 -1.577 2.036 1.936 0.474 RESID 138 (T): 2.169 0.099 -2.347 -1.155 -2.336 -0.646 RESID 139 (S): ----- -0.328 -0.562 1.079 -0.013 ----- RESID 140 (A): -1.306 0.049 -3.958 -1.253 -0.504 0.105 RESID 141 (N): 2.802 0.049 -0.207 1.281 0.321 -0.513 RESID 142 (L): 4.609 -0.466 -0.388 -0.170 -3.665 -0.034 RESID 143 (S): 2.747 -0.336 -0.184 -0.351 -0.660 0.469 RESID 144 (G): 10.418 ----- -1.403 0.374 ----- 1.013 RESID 145 (L): 1.082 0.104 -2.233 0.251 -2.397 0.337 RESID 147 (P): ----- ----- -1.661 0.450 -0.334 ----- RESID 148 (C): -0.198 0.251 -1.288 0.817 5.309 -0.209 RESID 149 (R): 1.259 1.841 -1.341 -0.271 2.301 1.157 RESID 150 (T): 0.238 0.475 -2.011 -1.254 1.442 -0.034 RESID 151 (V): 5.230 ----- -1.500 0.835 0.407 -0.055 RESID 152 (D): 1.205 -0.142 -0.255 0.465 -0.249 -0.283 RESID 153 (E): 1.335 -0.031 -0.846 0.234 -0.045 -0.528 RESID 154 (V): 2.262 0.183 -1.030 0.512 -0.786 -0.183 RESID 155 (R): 0.501 -0.631 -0.885 0.332 -0.246 0.430 RESID 156 (A): 0.648 -0.084 -1.581 0.187 -0.288 -0.466 RESID 157 (Q): 0.222 -0.289 -1.519 1.261 0.902 -0.878 RESID 158 (F): -3.758 -0.737 -0.774 0.113 -2.393 0.701 RESID 159 (G): 4.183 ----- -1.234 -0.291 ----- -0.301 RESID 160 (A): 0.811 -0.522 -0.597 1.168 -0.325 0.812 RESID 161 (A): 0.383 0.320 -0.553 -1.726 0.791 -0.128 RESID 162 (F): 13.780 -0.231 -1.461 -1.174 1.415 -0.314 RESID 163 (P): ----- -0.246 -1.993 -0.422 0.827 ----- RESID 164 (V): 13.638 0.517 -1.031 -0.448 -0.551 0.818 RESID 165 (V): 14.026 -0.046 -2.388 0.128 1.222 0.485 RESID 166 (P): ----- -0.092 -2.302 -1.161 0.063 ----- RESID 167 (G): -2.845 ----- -2.417 -0.414 ----- -0.991 RESID 168 (E): -1.234 0.223 1.314 -1.348 1.076 0.102 RESID 169 (T): -5.032 -0.052 -1.620 -0.131 0.200 0.350 RESID 170 (G): -2.575 ----- -0.235 0.822 ----- -0.147 RESID 171 (G): 0.423 ----- -1.850 0.961 ----- 0.285 RESID 172 (R): 2.506 0.373 -0.724 -1.605 1.692 -0.489 RESID 173 (L): 1.629 -0.034 -1.296 1.649 0.437 0.580 RESID 174 (N): -0.542 0.534 -3.199 -1.256 1.867 -0.316 RESID 175 (P): ----- 0.728 -1.181 -0.146 -0.183 ----- RESID 176 (S): 3.033 -0.397 -0.678 2.374 0.317 0.122 RESID 177 (E): 0.963 -0.083 -1.526 1.398 -2.240 -0.496 RESID 178 (I): 3.016 0.177 -0.990 0.222 -0.309 -0.054 RESID 179 (R): 0.365 -0.040 -1.315 0.121 0.720 0.270 RESID 180 (D): 2.718 -0.413 -0.179 -0.024 2.609 -0.283 RESID 181 (A): 2.693 -0.457 -2.870 0.930 -0.202 0.208 RESID 182 (L): -4.107 -0.188 -0.411 -0.941 -0.320 0.029 RESID 183 (T): -3.180 -0.040 0.053 -0.806 -0.090 0.007 RESID 184 (G): 1.646 ----- -1.433 0.732 ----- 0.426 RESID 185 (E): 2.758 -0.531 -1.858 0.461 -0.883 -0.172 RESID 186 (L): 2.768 0.060 -0.241 0.767 -0.425 0.321 RESID 187 (F): 9.351 -0.404 -2.329 0.353 1.843 0.583 RESID 188 (R): 4.720 -0.132 -4.756 -2.345 0.818 0.040 RESID 189 (Q): 4.418 -0.189 -2.294 -0.980 0.663 -0.178 DATA CS_STAT_INFO N RMS: 4.809 ppm Count: 168 Average Difference: -1.572 +/- 4.559 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 186 Average Difference: 0.006 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.900 ppm Count: 186 Average Difference: 1.315 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 186 Average Difference: 0.135 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.681 ppm Count: 174 Average Difference: -0.083 +/- 1.683 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 168 Average Difference: -0.034 +/- 0.662 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.530 0.093 RESID 3 (N): C 174.127 174.127 174.494 -0.367 RESID 3 (N): CA 53.199 53.199 53.585 -0.386 RESID 3 (N): CB 38.892 38.892 37.706 1.186 RESID 4 (N): N 121.054 121.054 116.090 4.964 RESID 4 (N): HA 4.636 4.636 4.742 -0.106 RESID 4 (N): C 173.961 173.961 175.944 -1.983 RESID 4 (N): CA 54.075 54.075 53.216 0.859 RESID 4 (N): CB 38.287 38.287 38.516 -0.229 RESID 4 (N): H 8.567 8.567 8.522 0.045 RESID 5 (L): N 123.529 123.529 121.362 2.167 RESID 5 (L): HA 4.151 4.151 3.991 0.160 RESID 5 (L): C 177.157 177.157 178.191 -1.034 RESID 5 (L): CA 56.708 56.708 58.247 -1.539 RESID 5 (L): CB 41.788 41.788 41.501 0.287 RESID 5 (L): H 8.084 8.084 8.212 -0.128 RESID 6 (Q): N 122.323 122.323 117.653 4.670 RESID 6 (Q): HA 4.062 4.062 4.027 0.035 RESID 6 (Q): C 175.439 175.439 178.735 -3.296 RESID 6 (Q): CA 57.994 57.994 58.970 -0.976 RESID 6 (Q): CB 28.954 28.954 27.965 0.989 RESID 6 (Q): H 8.310 8.310 8.322 -0.012 RESID 7 (R): N 122.314 122.314 119.745 2.569 RESID 7 (R): HA 4.023 4.023 4.060 -0.037 RESID 7 (R): C 177.094 177.094 178.664 -1.570 RESID 7 (R): CA 58.748 58.748 59.573 -0.825 RESID 7 (R): CB 29.783 29.783 29.863 -0.080 RESID 7 (R): H 8.164 8.164 8.055 0.109 RESID 8 (D): N 122.398 122.398 120.056 2.342 RESID 8 (D): HA 4.420 4.420 4.596 -0.176 RESID 8 (D): C 176.645 176.645 178.090 -1.445 RESID 8 (D): CA 56.286 56.286 57.248 -0.962 RESID 8 (D): CB 40.228 40.228 40.603 -0.375 RESID 8 (D): H 8.330 8.330 8.072 0.258 RESID 9 (A): N 126.091 126.091 122.607 3.484 RESID 9 (A): HA 4.161 4.161 4.038 0.123 RESID 9 (A): C 179.393 179.393 179.812 -0.419 RESID 9 (A): CA 54.876 54.876 55.396 -0.520 RESID 9 (A): CB 18.839 18.839 18.779 0.060 RESID 9 (A): H 8.191 8.191 7.882 0.309 RESID 10 (I): N 121.817 121.817 119.350 2.467 RESID 10 (I): HA 3.525 3.525 3.646 -0.121 RESID 10 (I): C 175.414 175.414 177.869 -2.455 RESID 10 (I): CA 64.916 64.916 65.386 -0.470 RESID 10 (I): CB 37.411 37.411 37.893 -0.482 RESID 10 (I): H 8.177 8.177 8.263 -0.086 RESID 11 (A): N 123.770 123.770 122.655 1.115 RESID 11 (A): HA 3.946 3.946 3.949 -0.003 RESID 11 (A): C 178.972 178.972 179.248 -0.276 RESID 11 (A): CA 55.432 55.432 55.250 0.182 RESID 11 (A): CB 17.861 17.861 18.126 -0.265 RESID 11 (A): H 7.906 7.906 8.559 -0.653 RESID 12 (A): N 120.766 120.766 120.834 -0.068 RESID 12 (A): HA 4.081 4.081 4.032 0.049 RESID 12 (A): C 178.989 178.989 179.280 -0.291 RESID 12 (A): CA 54.654 54.654 54.932 -0.278 RESID 12 (A): CB 17.682 17.682 18.517 -0.835 RESID 12 (A): H 7.922 7.922 8.046 -0.124 RESID 13 (A): N 123.093 123.093 121.945 1.148 RESID 13 (A): HA 3.783 3.783 4.246 -0.463 RESID 13 (A): C 177.735 177.735 179.661 -1.926 RESID 13 (A): CA 54.752 54.752 55.288 -0.536 RESID 13 (A): CB 18.359 18.359 18.546 -0.187 RESID 13 (A): H 7.793 7.793 7.897 -0.104 RESID 14 (I): N 120.835 120.835 114.675 6.160 RESID 14 (I): HA 3.094 3.094 3.591 -0.497 RESID 14 (I): C 176.036 176.036 177.396 -1.360 RESID 14 (I): CA 65.331 65.331 64.782 0.549 RESID 14 (I): CB 37.710 37.710 37.438 0.272 RESID 14 (I): H 8.101 8.101 8.215 -0.114 RESID 15 (D): N 121.557 121.557 121.913 -0.356 RESID 15 (D): HA 4.379 4.379 4.352 0.027 RESID 15 (D): C 177.414 177.414 178.830 -1.416 RESID 15 (D): CA 57.885 57.885 57.529 0.356 RESID 15 (D): CB 39.705 39.705 40.315 -0.610 RESID 15 (D): H 7.456 7.456 8.254 -0.797 RESID 16 (V): N 121.544 121.544 119.592 1.952 RESID 16 (V): HA 3.454 3.454 3.755 -0.301 RESID 16 (V): C 178.087 178.087 178.641 -0.554 RESID 16 (V): CA 66.500 66.500 66.293 0.207 RESID 16 (V): CB 31.134 31.134 31.436 -0.302 RESID 16 (V): H 7.146 7.146 7.970 -0.824 RESID 17 (L): N 123.377 123.377 122.296 1.081 RESID 17 (L): HA 4.511 4.511 4.093 0.418 RESID 17 (L): C 181.580 181.580 178.708 2.872 RESID 17 (L): CA 57.454 57.454 57.964 -0.510 RESID 17 (L): CB 40.991 40.991 41.916 -0.925 RESID 17 (L): H 8.503 8.503 8.122 0.381 RESID 18 (N): N 121.118 121.118 115.272 5.846 RESID 18 (N): HA 4.723 4.723 4.631 0.092 RESID 18 (N): C 174.689 174.689 177.312 -2.623 RESID 18 (N): CA 54.922 54.922 54.887 0.035 RESID 18 (N): CB 38.039 38.039 38.847 -0.808 RESID 18 (N): H 8.773 8.773 8.151 0.622 RESID 19 (E): N 122.095 122.095 118.413 3.682 RESID 19 (E): HA 4.414 4.414 4.269 0.145 RESID 19 (E): C 173.511 173.511 176.644 -3.133 RESID 19 (E): CA 56.045 56.045 57.229 -1.184 RESID 19 (E): CB 29.558 29.558 30.613 -1.055 RESID 19 (E): H 7.585 7.585 8.551 -0.966 RESID 20 (E): N 112.784 112.784 117.370 -4.586 RESID 20 (E): HA 3.921 3.921 4.076 -0.155 RESID 20 (E): C 173.674 173.674 175.186 -1.512 RESID 20 (E): CA 57.588 57.588 57.398 0.190 RESID 20 (E): CB 26.401 26.401 27.794 -1.393 RESID 20 (E): H 7.981 7.981 8.523 -0.542 RESID 21 (R): N 117.844 117.844 119.461 -1.617 RESID 21 (R): HA 4.602 4.602 4.428 0.174 RESID 21 (R): C 172.958 172.958 173.856 -0.898 RESID 21 (R): CA 54.453 54.453 55.188 -0.736 RESID 21 (R): CB 33.313 33.313 31.690 1.623 RESID 21 (R): H 6.939 6.939 7.931 -0.992 RESID 22 (V): N 119.997 119.997 120.276 -0.279 RESID 22 (V): HA 4.358 4.358 4.669 -0.311 RESID 22 (V): C 173.302 173.302 174.492 -1.190 RESID 22 (V): CA 61.144 61.144 60.429 0.715 RESID 22 (V): CB 33.697 33.697 35.040 -1.343 RESID 22 (V): H 7.306 7.306 8.111 -0.805 RESID 23 (I): N 116.971 116.971 123.153 -6.182 RESID 23 (I): HA 4.782 4.782 4.848 -0.066 RESID 23 (I): C 172.762 172.762 174.214 -1.452 RESID 23 (I): CA 58.765 58.765 58.460 0.305 RESID 23 (I): CB 42.618 42.618 41.990 0.627 RESID 23 (I): H 8.115 8.115 8.968 -0.853 RESID 24 (A): N 123.094 123.094 122.909 0.185 RESID 24 (A): HA 5.851 5.851 4.486 1.365 RESID 24 (A): C 175.197 175.197 176.339 -1.142 RESID 24 (A): CA 49.902 49.902 52.487 -2.585 RESID 24 (A): CB 22.442 22.442 19.349 3.094 RESID 24 (A): H 8.439 8.439 8.538 -0.099 RESID 25 (Y): N 117.844 117.844 125.021 -7.177 RESID 25 (Y): HA 5.044 5.044 4.924 0.120 RESID 25 (Y): C 168.534 168.534 172.862 -4.328 RESID 25 (Y): CA 54.646 54.646 54.925 -0.279 RESID 25 (Y): CB 36.141 36.141 42.098 -5.957 RESID 25 (Y): H 8.491 8.491 8.664 -0.173 RESID 26 (P): HA 3.588 3.588 4.380 -0.792 RESID 26 (P): C 172.404 172.404 175.029 -2.625 RESID 26 (P): CA 62.435 62.435 62.415 0.020 RESID 26 (P): CB 30.815 30.815 32.877 -2.062 RESID 27 (T): N 106.959 106.959 115.274 -8.315 RESID 27 (T): HA 3.892 3.892 4.373 -0.481 RESID 27 (T): C 172.016 172.016 174.988 -2.972 RESID 27 (T): CA 60.004 60.004 61.071 -1.067 RESID 27 (T): CB 69.546 69.546 72.038 -2.492 RESID 27 (T): H 6.124 6.124 7.732 -1.608 RESID 28 (E): N 122.315 122.315 126.590 -4.275 RESID 28 (E): C 174.617 174.617 175.506 -0.889 RESID 28 (E): CA 62.740 62.740 57.350 5.390 RESID 28 (E): CB 28.441 28.441 27.860 0.581 RESID 28 (E): H 10.237 10.237 9.060 1.177 RESID 29 (A): N 119.826 119.826 119.509 0.317 RESID 29 (A): HA 4.820 4.820 4.357 0.463 RESID 29 (A): C 175.465 175.465 174.730 0.735 RESID 29 (A): CA 52.585 52.585 52.654 -0.069 RESID 29 (A): CB 22.223 22.223 20.895 1.328 RESID 29 (A): H 8.934 8.934 7.875 1.059 RESID 30 (V): N 109.492 109.492 115.990 -6.498 RESID 30 (V): HA 4.793 4.793 4.329 0.464 RESID 30 (V): C 175.765 175.765 174.383 1.382 RESID 30 (V): CA 58.590 58.590 60.308 -1.718 RESID 30 (V): CB 35.927 35.927 33.957 1.970 RESID 30 (V): H 7.409 7.409 7.586 -0.177 RESID 31 (F): N 124.493 124.493 123.681 0.812 RESID 31 (F): HA 4.250 4.250 4.322 -0.072 RESID 31 (F): C 173.267 173.267 176.541 -3.274 RESID 31 (F): CA 59.713 59.713 60.200 -0.487 RESID 31 (F): CB 39.198 39.198 39.199 -0.000 RESID 31 (F): H 9.269 9.269 8.413 0.856 RESID 32 (G): N 111.549 111.549 108.281 3.268 RESID 32 (G): C 171.892 171.892 172.630 -0.738 RESID 32 (G): CA 42.889 42.889 44.949 -2.060 RESID 32 (G): H 9.239 9.239 8.092 1.147 RESID 33 (V): N 112.436 112.436 114.493 -2.057 RESID 33 (V): HA 5.368 5.368 5.415 -0.047 RESID 33 (V): C 173.984 173.984 174.029 -0.045 RESID 33 (V): CA 58.888 58.888 58.488 0.400 RESID 33 (V): CB 34.559 34.559 35.319 -0.760 RESID 33 (V): H 8.642 8.642 8.832 -0.190 RESID 34 (G): N 106.139 106.139 106.121 0.018 RESID 34 (G): C 169.405 169.405 172.054 -2.649 RESID 34 (G): CA 46.446 46.446 44.953 1.493 RESID 34 (G): H 8.770 8.770 9.014 -0.244 RESID 35 (C): N 111.171 111.171 117.087 -5.916 RESID 35 (C): HA 4.732 4.732 4.853 -0.121 RESID 35 (C): C 169.522 169.522 172.885 -3.363 RESID 35 (C): CA 55.449 55.449 56.421 -0.972 RESID 35 (C): CB 31.276 31.276 30.558 0.718 RESID 35 (C): H 6.970 6.970 8.493 -1.523 RESID 36 (D): N 122.294 122.294 119.427 2.867 RESID 36 (D): C 173.912 173.912 175.038 -1.126 RESID 36 (D): CA 51.711 51.711 50.882 0.829 RESID 36 (D): CB 42.608 42.608 39.590 3.018 RESID 36 (D): H 8.649 8.649 8.603 0.046 RESID 37 (P): HA 4.448 4.448 4.153 0.295 RESID 37 (P): C 175.124 175.124 176.858 -1.734 RESID 37 (P): CA 64.167 64.167 64.883 -0.716 RESID 37 (P): CB 32.747 32.747 32.026 0.721 RESID 38 (D): N 115.438 115.438 118.583 -3.145 RESID 38 (D): HA 4.875 4.875 4.852 0.023 RESID 38 (D): C 174.513 174.513 175.168 -0.655 RESID 38 (D): CA 54.803 54.803 53.888 0.915 RESID 38 (D): CB 41.797 41.797 39.017 2.780 RESID 38 (D): H 8.264 8.264 8.526 -0.262 RESID 39 (S): N 116.126 116.126 117.769 -1.643 RESID 39 (S): HA 4.644 4.644 4.685 -0.041 RESID 39 (S): C 171.643 171.643 174.808 -3.165 RESID 39 (S): CA 55.128 55.128 57.038 -1.910 RESID 39 (S): CB 62.124 62.124 66.599 -4.475 RESID 39 (S): H 7.183 7.183 7.946 -0.763 RESID 40 (E): N 133.762 133.762 125.593 8.169 RESID 40 (E): C 176.461 176.461 177.762 -1.301 RESID 40 (E): CA 59.315 59.315 59.449 -0.134 RESID 40 (E): CB 28.593 28.593 29.367 -0.774 RESID 40 (E): H 8.418 8.418 8.807 -0.389 RESID 41 (T): N 115.160 115.160 115.103 0.057 RESID 41 (T): HA 3.485 3.485 4.022 -0.537 RESID 41 (T): C 174.834 174.834 175.898 -1.064 RESID 41 (T): CA 66.112 66.112 65.707 0.405 RESID 41 (T): CB 68.691 68.691 68.313 0.378 RESID 41 (T): H 7.809 7.809 8.191 -0.382 RESID 42 (A): N 127.352 127.352 123.984 3.368 RESID 42 (A): HA 3.811 3.811 4.005 -0.194 RESID 42 (A): C 177.238 177.238 179.144 -1.906 RESID 42 (A): CA 55.584 55.584 55.335 0.249 RESID 42 (A): CB 19.041 19.041 17.962 1.079 RESID 42 (A): H 8.513 8.513 8.186 0.327 RESID 43 (V): N 119.488 119.488 118.803 0.685 RESID 43 (V): HA 3.947 3.947 3.733 0.214 RESID 43 (V): C 177.114 177.114 177.754 -0.640 RESID 43 (V): CA 66.748 66.748 65.858 0.890 RESID 43 (V): CB 30.928 30.928 31.425 -0.497 RESID 43 (V): H 8.072 8.072 7.442 0.630 RESID 44 (M): N 119.188 119.188 118.660 0.528 RESID 44 (M): HA 4.343 4.343 4.044 0.299 RESID 44 (M): C 179.321 179.321 178.360 0.961 RESID 44 (M): CA 57.535 57.535 59.499 -1.964 RESID 44 (M): CB 29.601 29.601 32.355 -2.754 RESID 44 (M): H 8.632 8.632 8.002 0.630 RESID 45 (R): N 123.343 123.343 120.213 3.130 RESID 45 (R): HA 4.085 4.085 4.036 0.049 RESID 45 (R): C 178.077 178.077 178.598 -0.521 RESID 45 (R): CA 59.984 59.984 59.430 0.554 RESID 45 (R): CB 29.426 29.426 30.067 -0.641 RESID 45 (R): H 7.895 7.895 8.316 -0.421 RESID 46 (L): N 126.501 126.501 120.439 6.062 RESID 46 (L): HA 3.878 3.878 4.063 -0.185 RESID 46 (L): C 176.844 176.844 179.030 -2.186 RESID 46 (L): CA 59.415 59.415 57.748 1.667 RESID 46 (L): CB 41.523 41.523 42.205 -0.682 RESID 46 (L): H 8.337 8.337 8.121 0.216 RESID 47 (L): N 121.230 121.230 117.593 3.637 RESID 47 (L): HA 3.872 3.872 4.019 -0.147 RESID 47 (L): C 178.703 178.703 178.447 0.256 RESID 47 (L): CA 58.419 58.419 57.212 1.207 RESID 47 (L): CB 39.694 39.694 41.763 -2.069 RESID 47 (L): H 9.058 9.058 8.237 0.821 RESID 48 (E): N 121.525 121.525 120.152 1.373 RESID 48 (E): HA 4.068 4.068 4.125 -0.057 RESID 48 (E): C 178.367 178.367 178.096 0.271 RESID 48 (E): CA 59.087 59.087 58.753 0.334 RESID 48 (E): CB 29.436 29.436 29.915 -0.479 RESID 48 (E): H 8.227 8.227 7.910 0.317 RESID 49 (L): N 123.333 123.333 117.270 6.063 RESID 49 (L): HA 4.116 4.116 4.344 -0.228 RESID 49 (L): C 177.466 177.466 178.472 -1.006 RESID 49 (L): CA 57.929 57.929 57.048 0.881 RESID 49 (L): CB 42.643 42.643 42.253 0.390 RESID 49 (L): H 7.939 7.939 7.751 0.188 RESID 50 (K): N 114.639 114.639 117.155 -2.516 RESID 50 (K): HA 4.051 4.051 4.150 -0.099 RESID 50 (K): C 173.967 173.967 176.661 -2.694 RESID 50 (K): CA 55.960 55.960 56.794 -0.834 RESID 50 (K): CB 31.615 31.615 32.766 -1.151 RESID 50 (K): H 7.746 7.746 7.652 0.094 RESID 51 (Q): N 120.082 120.082 115.755 4.327 RESID 51 (Q): HA 4.579 4.579 3.952 0.627 RESID 51 (Q): C 173.267 173.267 175.515 -2.248 RESID 51 (Q): CA 56.828 56.828 56.967 -0.139 RESID 51 (Q): CB 26.439 26.439 27.058 -0.619 RESID 51 (Q): H 8.057 8.057 7.900 0.157 RESID 52 (R): N 123.269 123.269 118.275 4.994 RESID 52 (R): HA 4.951 4.951 4.399 0.552 RESID 52 (R): C 172.109 172.109 174.585 -2.476 RESID 52 (R): CA 52.358 52.358 56.811 -4.453 RESID 52 (R): CB 34.449 34.449 29.657 4.792 RESID 52 (R): H 8.146 8.146 8.424 -0.278 RESID 53 (P): HA 3.942 3.942 4.503 -0.561 RESID 53 (P): C 177.456 177.456 177.591 -0.135 RESID 53 (P): CA 62.416 62.416 64.266 -1.850 RESID 53 (P): CB 32.547 32.547 31.419 1.129 RESID 54 (V): N 125.681 125.681 121.144 4.537 RESID 54 (V): HA 4.732 4.732 3.687 1.045 RESID 54 (V): C 174.627 174.627 176.742 -2.115 RESID 54 (V): CA 63.252 63.252 65.401 -2.149 RESID 54 (V): CB 32.246 32.246 31.515 0.731 RESID 54 (V): H 8.871 8.871 7.929 0.942 RESID 55 (D): N 117.827 117.827 117.644 0.183 RESID 55 (D): HA 4.257 4.257 4.436 -0.179 RESID 55 (D): C 176.255 176.255 178.695 -2.440 RESID 55 (D): CA 55.477 55.477 56.485 -1.008 RESID 55 (D): CB 41.176 41.176 40.887 0.289 RESID 55 (D): H 8.063 8.063 8.154 -0.091 RESID 56 (K): N 119.330 119.330 118.324 1.006 RESID 56 (K): HA 4.261 4.261 4.148 0.113 RESID 56 (K): C 176.149 176.149 176.977 -0.828 RESID 56 (K): CA 59.494 59.494 57.213 2.281 RESID 56 (K): CB 32.755 32.755 32.802 -0.047 RESID 56 (K): H 7.071 7.071 7.450 -0.379 RESID 57 (G): N 107.729 107.729 108.775 -1.046 RESID 57 (G): C 170.742 170.742 174.136 -3.394 RESID 57 (G): CA 43.946 43.946 44.947 -1.001 RESID 57 (G): H 7.078 7.078 7.828 -0.750 RESID 58 (L): N 121.988 121.988 120.128 1.860 RESID 58 (L): HA 4.798 4.798 4.460 0.338 RESID 58 (L): C 173.446 173.446 176.189 -2.743 RESID 58 (L): CA 53.591 53.591 55.535 -1.944 RESID 58 (L): CB 47.742 47.742 42.444 5.298 RESID 58 (L): H 8.558 8.558 7.995 0.563 RESID 59 (I): N 121.051 121.051 117.888 3.163 RESID 59 (I): HA 4.754 4.754 4.413 0.341 RESID 59 (I): C 175.134 175.134 175.469 -0.335 RESID 59 (I): CA 59.809 59.809 60.802 -0.993 RESID 59 (I): CB 33.350 33.350 38.767 -5.418 RESID 59 (I): H 7.588 7.588 8.093 -0.505 RESID 60 (L): N 123.383 123.383 125.083 -1.700 RESID 60 (L): HA 5.149 5.149 4.683 0.466 RESID 60 (L): C 173.283 173.283 175.082 -1.799 RESID 60 (L): CA 53.068 53.068 53.502 -0.434 RESID 60 (L): CB 44.011 44.011 44.967 -0.956 RESID 60 (L): H 8.085 8.085 7.997 0.088 RESID 61 (I): N 124.485 124.485 122.269 2.216 RESID 61 (I): HA 5.325 5.325 5.164 0.161 RESID 61 (I): C 171.260 171.260 173.746 -2.486 RESID 61 (I): CA 58.623 58.623 58.461 0.162 RESID 61 (I): CB 43.049 43.049 41.826 1.223 RESID 61 (I): H 9.220 9.220 8.340 0.880 RESID 62 (A): N 125.122 125.122 130.375 -5.253 RESID 62 (A): HA 5.169 5.169 4.942 0.227 RESID 62 (A): C 174.244 174.244 175.688 -1.444 RESID 62 (A): CA 50.801 50.801 50.303 0.498 RESID 62 (A): CB 24.610 24.610 22.264 2.346 RESID 62 (A): H 8.150 8.150 8.876 -0.726 RESID 63 (A): N 118.365 118.365 123.345 -4.980 RESID 63 (A): HA 4.133 4.133 4.978 -0.845 RESID 63 (A): C 175.974 175.974 176.694 -0.720 RESID 63 (A): CA 52.642 52.642 51.756 0.886 RESID 63 (A): CB 21.447 21.447 20.064 1.383 RESID 63 (A): H 7.854 7.854 8.481 -0.627 RESID 64 (N): N 109.697 109.697 115.200 -5.503 RESID 64 (N): HA 4.410 4.410 4.858 -0.448 RESID 64 (N): C 172.472 172.472 175.380 -2.908 RESID 64 (N): CA 52.031 52.031 52.153 -0.122 RESID 64 (N): CB 39.882 39.882 39.937 -0.055 RESID 64 (N): H 7.219 7.219 7.924 -0.705 RESID 65 (Y): N 122.161 122.161 121.834 0.327 RESID 65 (Y): HA 3.796 3.796 4.308 -0.512 RESID 65 (Y): C 175.528 175.528 176.901 -1.373 RESID 65 (Y): CA 60.665 60.665 61.133 -0.468 RESID 65 (Y): CB 39.017 39.017 38.288 0.729 RESID 65 (Y): H 9.144 9.144 8.773 0.371 RESID 66 (E): N 119.993 119.993 118.306 1.687 RESID 66 (E): HA 3.550 3.550 4.064 -0.514 RESID 66 (E): C 177.870 177.870 178.691 -0.821 RESID 66 (E): CA 60.267 60.267 59.949 0.318 RESID 66 (E): CB 28.180 28.180 28.638 -0.458 RESID 66 (E): H 8.524 8.524 8.780 -0.256 RESID 67 (Q): N 116.225 116.225 114.583 1.642 RESID 67 (Q): HA 3.968 3.968 4.402 -0.434 RESID 67 (Q): C 175.787 175.787 176.956 -1.169 RESID 67 (Q): CA 58.235 58.235 57.077 1.158 RESID 67 (Q): CB 29.709 29.709 28.893 0.816 RESID 67 (Q): H 7.584 7.584 7.584 0.000 RESID 68 (L): N 116.389 116.389 120.032 -3.643 RESID 68 (L): HA 4.039 4.039 4.431 -0.392 RESID 68 (L): C 175.857 175.857 178.117 -2.260 RESID 68 (L): CA 55.366 55.366 55.555 -0.189 RESID 68 (L): CB 43.215 43.215 41.856 1.359 RESID 68 (L): H 7.078 7.078 7.974 -0.896 RESID 69 (K): N 120.060 120.060 121.003 -0.943 RESID 69 (K): C 172.917 172.917 175.696 -2.779 RESID 69 (K): CA 60.864 60.864 59.370 1.494 RESID 69 (K): CB 30.362 30.362 32.048 -1.686 RESID 69 (K): H 7.033 7.033 7.878 -0.845 RESID 70 (P): HA 4.057 4.057 4.490 -0.433 RESID 70 (P): C 175.731 175.731 176.052 -0.321 RESID 70 (P): CA 64.923 64.923 63.383 1.540 RESID 70 (P): CB 31.155 31.155 32.299 -1.144 RESID 71 (Y): N 113.647 113.647 119.971 -6.324 RESID 71 (Y): HA 3.981 3.981 4.444 -0.463 RESID 71 (Y): C 173.808 173.808 173.932 -0.124 RESID 71 (Y): CA 58.761 58.761 59.177 -0.416 RESID 71 (Y): CB 39.992 39.992 39.282 0.710 RESID 71 (Y): H 7.980 7.980 7.695 0.285 RESID 72 (I): N 111.832 111.832 116.178 -4.346 RESID 72 (I): HA 4.841 4.841 4.189 0.652 RESID 72 (I): C 171.643 171.643 175.247 -3.604 RESID 72 (I): CA 59.436 59.436 59.439 -0.003 RESID 72 (I): CB 42.196 42.196 41.157 1.039 RESID 72 (I): H 7.229 7.229 7.269 -0.040 RESID 73 (D): N 120.903 120.903 120.725 0.178 RESID 73 (D): HA 4.941 4.941 4.413 0.528 RESID 73 (D): C 173.021 173.021 176.023 -3.002 RESID 73 (D): CA 52.141 52.141 55.514 -3.373 RESID 73 (D): CB 41.300 41.300 40.783 0.517 RESID 73 (D): H 8.401 8.401 8.806 -0.405 RESID 74 (D): N 123.004 123.004 113.323 9.681 RESID 74 (D): HA 4.879 4.879 4.277 0.602 RESID 74 (D): C 178.709 178.709 175.809 2.900 RESID 74 (D): CA 52.365 52.365 55.076 -2.711 RESID 74 (D): CB 41.747 41.747 38.806 2.941 RESID 74 (D): H 8.182 8.182 8.297 -0.115 RESID 75 (T): N 113.964 113.964 111.587 2.377 RESID 75 (T): HA 3.906 3.906 4.238 -0.332 RESID 75 (T): C 174.512 174.512 175.721 -1.209 RESID 75 (T): CA 65.218 65.218 62.802 2.416 RESID 75 (T): CB 69.754 69.754 68.828 0.926 RESID 75 (T): H 8.637 8.637 7.823 0.814 RESID 76 (M): N 120.492 120.492 118.383 2.109 RESID 76 (M): HA 4.557 4.557 4.486 0.071 RESID 76 (M): C 174.751 174.751 175.553 -0.802 RESID 76 (M): CA 56.146 56.146 55.941 0.205 RESID 76 (M): CB 29.031 29.031 32.443 -3.412 RESID 76 (M): H 8.885 8.885 7.904 0.981 RESID 77 (L): N 123.094 123.094 122.285 0.809 RESID 77 (L): HA 4.526 4.526 4.345 0.181 RESID 77 (L): C 176.658 176.658 175.651 1.007 RESID 77 (L): CA 55.023 55.023 55.585 -0.562 RESID 77 (L): CB 42.544 42.544 42.511 0.033 RESID 77 (L): H 7.255 7.255 7.669 -0.414 RESID 78 (T): N 115.997 115.997 117.273 -1.276 RESID 78 (T): HA 4.448 4.448 4.478 -0.030 RESID 78 (T): C 174.164 174.164 174.319 -0.155 RESID 78 (T): CA 60.000 60.000 60.239 -0.239 RESID 78 (T): CB 71.404 71.404 71.117 0.287 RESID 78 (T): H 9.051 9.051 7.662 1.389 RESID 79 (D): N 122.460 122.460 124.453 -1.993 RESID 79 (D): HA 4.196 4.196 4.297 -0.101 RESID 79 (D): C 177.459 177.459 178.055 -0.596 RESID 79 (D): CA 58.036 58.036 57.773 0.263 RESID 79 (D): CB 39.497 39.497 40.611 -1.114 RESID 79 (D): H 8.851 8.851 8.827 0.024 RESID 80 (V): N 120.745 120.745 119.592 1.153 RESID 80 (V): HA 3.729 3.729 3.713 0.016 RESID 80 (V): C 177.490 177.490 177.553 -0.063 RESID 80 (V): CA 65.525 65.525 65.303 0.222 RESID 80 (V): CB 31.835 31.835 31.800 0.035 RESID 80 (V): H 7.901 7.901 7.485 0.416 RESID 81 (Q): N 122.889 122.889 119.654 3.235 RESID 81 (Q): HA 3.883 3.883 4.078 -0.195 RESID 81 (Q): C 178.087 178.087 178.184 -0.097 RESID 81 (Q): CA 58.704 58.704 58.837 -0.133 RESID 81 (Q): CB 28.913 28.913 28.119 0.794 RESID 81 (Q): H 7.496 7.496 8.372 -0.876 RESID 82 (R): N 120.341 120.341 119.037 1.304 RESID 82 (R): HA 3.386 3.386 3.957 -0.571 RESID 82 (R): C 175.551 175.551 178.578 -3.027 RESID 82 (R): CA 60.338 60.338 58.462 1.876 RESID 82 (R): CB 29.903 29.903 29.000 0.903 RESID 82 (R): H 8.353 8.353 7.916 0.437 RESID 83 (E): N 119.915 119.915 120.012 -0.097 RESID 83 (E): HA 4.100 4.100 4.074 0.026 RESID 83 (E): C 178.015 178.015 179.101 -1.086 RESID 83 (E): CA 59.418 59.418 59.678 -0.260 RESID 83 (E): CB 29.038 29.038 29.426 -0.388 RESID 83 (E): H 8.048 8.048 8.156 -0.108 RESID 84 (T): N 117.730 117.730 116.253 1.477 RESID 84 (T): HA 3.716 3.716 4.064 -0.348 RESID 84 (T): C 174.492 174.492 177.021 -2.529 RESID 84 (T): CA 66.232 66.232 67.281 -1.049 RESID 84 (T): CB 68.511 68.511 68.838 -0.327 RESID 84 (T): H 7.671 7.671 8.238 -0.567 RESID 85 (I): N 124.588 124.588 121.925 2.663 RESID 85 (I): HA 2.742 2.742 3.890 -1.148 RESID 85 (I): C 175.612 175.612 177.036 -1.424 RESID 85 (I): CA 63.623 63.623 64.551 -0.928 RESID 85 (I): CB 38.017 38.017 38.038 -0.021 RESID 85 (I): H 6.983 6.983 8.405 -1.422 RESID 86 (F): N 116.293 116.293 119.406 -3.113 RESID 86 (F): HA 4.204 4.204 4.492 -0.288 RESID 86 (F): C 177.062 177.062 176.622 0.440 RESID 86 (F): CA 59.315 59.315 60.015 -0.700 RESID 86 (F): CB 36.873 36.873 39.879 -3.006 RESID 86 (F): H 8.145 8.145 8.551 -0.406 RESID 87 (S): N 114.633 114.633 113.050 1.583 RESID 87 (S): HA 4.390 4.390 4.331 0.059 RESID 87 (S): C 174.046 174.046 174.460 -0.414 RESID 87 (S): CA 60.671 60.671 59.662 1.009 RESID 87 (S): CB 63.237 63.237 63.910 -0.673 RESID 87 (S): H 7.833 7.833 8.450 -0.617 RESID 88 (R): N 121.555 121.555 121.308 0.247 RESID 88 (R): HA 4.465 4.465 4.437 0.028 RESID 88 (R): C 173.240 173.240 175.033 -1.793 RESID 88 (R): CA 55.084 55.084 54.784 0.300 RESID 88 (R): CB 30.441 30.441 30.334 0.107 RESID 88 (R): H 7.616 7.616 7.508 0.108 RESID 89 (W): N 120.876 120.876 122.234 -1.358 RESID 89 (W): HA 5.433 5.433 4.409 1.024 RESID 89 (W): C 173.605 173.605 174.692 -1.087 RESID 89 (W): CA 51.065 51.065 57.283 -6.218 RESID 89 (W): CB 33.355 33.355 28.061 5.294 RESID 89 (W): H 7.608 7.608 7.938 -0.330 RESID 90 (P): HA 4.485 4.485 4.476 0.009 RESID 90 (P): C 175.311 175.311 176.252 -0.941 RESID 90 (P): CA 61.694 61.694 64.257 -2.563 RESID 90 (P): CB 34.413 34.413 32.911 1.502 RESID 91 (G): N 114.281 114.281 106.297 7.984 RESID 91 (G): C 171.114 171.114 172.867 -1.753 RESID 91 (G): CA 46.487 46.487 44.969 1.518 RESID 91 (G): H 9.473 9.473 7.780 1.693 RESID 92 (P): HA 4.527 4.527 4.420 0.107 RESID 92 (P): C 173.803 173.803 175.348 -1.545 RESID 92 (P): CA 63.037 63.037 63.299 -0.262 RESID 92 (P): CB 29.092 29.092 32.516 -3.424 RESID 93 (V): N 125.784 125.784 117.330 8.454 RESID 93 (V): HA 4.258 4.258 4.270 -0.012 RESID 93 (V): C 171.889 171.889 173.769 -1.880 RESID 93 (V): CA 62.170 62.170 59.104 3.066 RESID 93 (V): CB 34.234 34.234 34.505 -0.272 RESID 93 (V): H 8.807 8.807 7.312 1.495 RESID 94 (T): N 129.210 129.210 122.912 6.298 RESID 94 (T): HA 4.978 4.978 4.708 0.270 RESID 94 (T): C 171.973 171.973 173.419 -1.446 RESID 94 (T): CA 60.880 60.880 61.620 -0.740 RESID 94 (T): CB 69.782 69.782 69.083 0.699 RESID 94 (T): H 8.902 8.902 8.290 0.612 RESID 95 (F): N 125.763 125.763 126.294 -0.531 RESID 95 (F): HA 5.570 5.570 4.735 0.835 RESID 95 (F): C 174.118 174.118 175.174 -1.056 RESID 95 (F): CA 56.558 56.558 56.511 0.046 RESID 95 (F): CB 44.415 44.415 42.004 2.411 RESID 95 (F): H 9.750 9.750 8.142 1.608 RESID 96 (V): N 122.662 122.662 122.839 -0.177 RESID 96 (V): HA 4.527 4.527 4.253 0.274 RESID 96 (V): C 174.794 174.794 175.222 -0.428 RESID 96 (V): CA 62.134 62.134 62.316 -0.182 RESID 96 (V): CB 32.127 32.127 30.771 1.355 RESID 96 (V): H 8.896 8.896 8.402 0.494 RESID 97 (F): N 132.248 132.248 128.795 3.453 RESID 97 (F): HA 4.857 4.857 4.865 -0.008 RESID 97 (F): C 171.456 171.456 174.259 -2.803 RESID 97 (F): CA 55.502 55.502 55.879 -0.377 RESID 97 (F): CB 42.120 42.120 40.728 1.392 RESID 97 (F): H 9.319 9.319 8.469 0.850 RESID 98 (P): HA 3.884 3.884 4.732 -0.848 RESID 98 (P): C 172.793 172.793 175.685 -2.892 RESID 98 (P): CA 63.497 63.497 62.139 1.358 RESID 98 (P): CB 32.208 32.208 30.434 1.774 RESID 99 (A): N 126.126 126.126 128.170 -2.044 RESID 99 (A): HA 5.181 5.181 3.985 1.196 RESID 99 (A): C 173.850 173.850 176.604 -2.754 RESID 99 (A): CA 48.477 48.477 50.502 -2.025 RESID 99 (A): CB 20.123 20.123 18.343 1.780 RESID 99 (A): H 8.243 8.243 7.598 0.645 RESID 100 (P): C 175.808 175.808 175.678 0.130 RESID 100 (P): CA 61.719 61.719 63.151 -1.432 RESID 100 (P): CB 33.022 33.022 32.478 0.544 RESID 101 (A): N 123.863 123.863 125.000 -1.137 RESID 101 (A): HA 4.009 4.009 4.461 -0.452 RESID 101 (A): C 176.502 176.502 177.985 -1.483 RESID 101 (A): CA 54.332 54.332 51.452 2.880 RESID 101 (A): CB 18.247 18.247 18.709 -0.462 RESID 101 (A): H 8.817 8.817 8.002 0.815 RESID 102 (T): N 135.451 135.451 111.567 23.884 RESID 102 (T): HA 3.883 3.883 4.152 -0.269 RESID 102 (T): C 174.834 174.834 175.088 -0.254 RESID 102 (T): CA 61.910 61.910 64.835 -2.925 RESID 102 (T): CB 68.732 68.732 69.133 -0.401 RESID 102 (T): H 6.937 6.937 7.894 -0.957 RESID 103 (T): N 125.315 125.315 112.309 13.006 RESID 103 (T): HA 4.283 4.283 4.600 -0.317 RESID 103 (T): C 170.368 170.368 172.793 -2.425 RESID 103 (T): CA 62.058 62.058 62.215 -0.157 RESID 103 (T): CB 68.276 68.276 68.172 0.104 RESID 103 (T): H 7.700 7.700 7.715 -0.015 RESID 104 (P): C 176.665 176.665 176.362 0.303 RESID 104 (P): CA 62.856 62.856 62.872 -0.016 RESID 104 (P): CB 30.340 30.340 32.368 -2.028 RESID 105 (R): N 123.437 123.437 114.981 8.456 RESID 105 (R): HA 4.698 4.698 4.306 0.392 RESID 105 (R): C 177.178 177.178 175.713 1.465 RESID 105 (R): CA 55.813 55.813 57.221 -1.408 RESID 105 (R): CB 30.248 30.248 30.693 -0.445 RESID 105 (R): H 8.871 8.871 8.281 0.590 RESID 106 (W): N 115.137 115.137 121.826 -6.689 RESID 106 (W): HA 4.473 4.473 4.664 -0.191 RESID 106 (W): C 173.869 173.869 176.309 -2.440 RESID 106 (W): CA 58.917 58.917 58.755 0.162 RESID 106 (W): CB 25.124 25.124 28.746 -3.622 RESID 106 (W): H 6.556 6.556 7.824 -1.268 RESID 107 (L): N 119.252 119.252 112.552 6.700 RESID 107 (L): HA 4.663 4.663 4.150 0.513 RESID 107 (L): C 175.213 175.213 175.887 -0.674 RESID 107 (L): CA 53.023 53.023 56.243 -3.220 RESID 107 (L): CB 45.941 45.941 41.371 4.570 RESID 107 (L): H 7.048 7.048 7.019 0.029 RESID 108 (T): N 106.849 106.849 110.266 -3.417 RESID 108 (T): HA 4.240 4.240 4.567 -0.327 RESID 108 (T): C 178.353 178.353 174.844 3.509 RESID 108 (T): CA 63.325 63.325 62.732 0.593 RESID 108 (T): CB 69.149 69.149 72.388 -3.239 RESID 108 (T): H 7.240 7.240 7.245 -0.005 RESID 109 (G): N 113.488 113.488 109.770 3.718 RESID 109 (G): C 174.689 174.689 173.911 0.778 RESID 109 (G): CA 46.182 46.182 46.470 -0.288 RESID 109 (G): H 8.415 8.415 8.878 -0.463 RESID 110 (R): N 124.617 124.617 119.597 5.020 RESID 110 (R): HA 4.258 4.258 4.461 -0.203 RESID 110 (R): C 173.194 173.194 174.804 -1.610 RESID 110 (R): CA 56.244 56.244 55.542 0.702 RESID 110 (R): CB 29.134 29.134 30.889 -1.754 RESID 110 (R): H 8.609 8.609 7.843 0.766 RESID 111 (F): N 122.359 122.359 120.016 2.343 RESID 111 (F): HA 4.569 4.569 4.675 -0.106 RESID 111 (F): C 173.290 173.290 175.790 -2.500 RESID 111 (F): CA 57.377 57.377 57.878 -0.501 RESID 111 (F): CB 40.943 40.943 39.976 0.967 RESID 111 (F): H 7.214 7.214 7.943 -0.729 RESID 112 (D): N 123.218 123.218 120.258 2.960 RESID 112 (D): HA 5.128 5.128 4.885 0.243 RESID 112 (D): C 173.995 173.995 174.906 -0.911 RESID 112 (D): CA 52.968 52.968 53.845 -0.877 RESID 112 (D): CB 39.898 39.898 40.176 -0.278 RESID 112 (D): H 8.633 8.633 8.585 0.048 RESID 113 (S): N 113.789 113.789 113.145 0.644 RESID 113 (S): HA 5.201 5.201 5.329 -0.128 RESID 113 (S): C 170.482 170.482 172.640 -2.158 RESID 113 (S): CA 56.655 56.655 57.500 -0.845 RESID 113 (S): CB 66.545 66.545 66.109 0.436 RESID 113 (S): H 7.334 7.334 7.622 -0.288 RESID 114 (L): N 123.585 123.585 114.592 8.993 RESID 114 (L): HA 4.607 4.607 4.742 -0.135 RESID 114 (L): C 172.006 172.006 174.905 -2.899 RESID 114 (L): CA 54.393 54.393 55.074 -0.681 RESID 114 (L): CB 47.897 47.897 44.405 3.492 RESID 114 (L): H 9.596 9.596 8.776 0.820 RESID 115 (A): N 134.098 134.098 122.586 11.512 RESID 115 (A): HA 5.040 5.040 4.579 0.461 RESID 115 (A): C 174.244 174.244 176.169 -1.925 RESID 115 (A): CA 50.771 50.771 52.709 -1.938 RESID 115 (A): CB 20.440 20.440 19.212 1.228 RESID 115 (A): H 8.710 8.710 8.786 -0.076 RESID 116 (V): N 114.917 114.917 123.226 -8.309 RESID 116 (V): HA 5.804 5.804 4.693 1.111 RESID 116 (V): C 173.384 173.384 173.520 -0.136 RESID 116 (V): CA 58.466 58.466 60.786 -2.320 RESID 116 (V): CB 35.919 35.919 36.774 -0.855 RESID 116 (V): H 9.200 9.200 8.101 1.099 RESID 117 (R): N 123.415 123.415 122.837 0.578 RESID 117 (R): HA 4.957 4.957 4.793 0.164 RESID 117 (R): C 171.643 171.643 173.572 -1.929 RESID 117 (R): CA 57.332 57.332 54.751 2.581 RESID 117 (R): CB 37.434 37.434 34.704 2.730 RESID 117 (R): H 8.914 8.914 8.840 0.074 RESID 118 (V): HA 3.768 3.768 5.243 -1.475 RESID 118 (V): C 172.451 172.451 174.683 -2.232 RESID 118 (V): CA 60.850 60.850 60.838 0.012 RESID 118 (V): CB 30.634 30.634 34.423 -3.789 RESID 119 (T): N 119.817 119.817 118.315 1.502 RESID 119 (T): HA 4.445 4.445 4.651 -0.206 RESID 119 (T): C 169.695 169.695 172.390 -2.695 RESID 119 (T): CA 60.303 60.303 60.446 -0.143 RESID 119 (T): CB 69.547 69.547 70.241 -0.694 RESID 119 (T): H 7.220 7.220 8.807 -1.587 RESID 120 (D): N 123.103 123.103 124.826 -1.723 RESID 120 (D): HA 4.430 4.430 4.994 -0.564 RESID 120 (D): C 176.222 176.222 173.914 2.308 RESID 120 (D): CA 51.852 51.852 54.113 -2.261 RESID 120 (D): CB 41.222 41.222 40.583 0.639 RESID 120 (D): H 8.543 8.543 8.566 -0.023 RESID 121 (H): N 130.229 130.229 119.858 10.371 RESID 121 (H): C 173.663 173.663 173.538 0.125 RESID 121 (H): CA 56.695 56.695 56.223 0.472 RESID 121 (H): CB 31.574 31.574 30.416 1.158 RESID 121 (H): H 8.748 8.748 8.422 0.326 RESID 122 (P): HA 3.819 3.819 4.449 -0.630 RESID 122 (P): C 173.058 173.058 177.260 -4.202 RESID 122 (P): CA 65.226 65.226 61.813 3.413 RESID 122 (P): CB 32.133 32.133 32.766 -0.633 RESID 123 (L): N 123.630 123.630 120.208 3.422 RESID 123 (L): HA 4.275 4.275 4.183 0.092 RESID 123 (L): C 176.924 176.924 178.499 -1.575 RESID 123 (L): CA 57.006 57.006 55.458 1.548 RESID 123 (L): CB 42.237 42.237 41.828 0.409 RESID 123 (L): H 8.740 8.740 8.381 0.359 RESID 124 (V): N 121.948 121.948 118.626 3.322 RESID 124 (V): HA 3.185 3.185 3.693 -0.508 RESID 124 (V): C 176.687 176.687 177.512 -0.825 RESID 124 (V): CA 66.715 66.715 65.776 0.939 RESID 124 (V): CB 31.223 31.223 31.672 -0.449 RESID 124 (V): H 7.485 7.485 7.739 -0.254 RESID 125 (V): N 120.958 120.958 118.278 2.680 RESID 125 (V): HA 3.130 3.130 3.648 -0.518 RESID 125 (V): C 175.870 175.870 177.156 -1.286 RESID 125 (V): CA 67.653 67.653 66.333 1.320 RESID 125 (V): CB 31.800 31.800 30.249 1.551 RESID 125 (V): H 8.539 8.539 7.379 1.160 RESID 126 (A): N 121.912 121.912 122.305 -0.393 RESID 126 (A): HA 3.986 3.986 3.944 0.042 RESID 126 (A): C 179.476 179.476 179.837 -0.361 RESID 126 (A): CA 55.299 55.299 54.966 0.333 RESID 126 (A): CB 18.011 18.011 18.215 -0.204 RESID 126 (A): H 7.445 7.445 8.285 -0.840 RESID 127 (L): N 123.493 123.493 119.536 3.957 RESID 127 (L): HA 3.956 3.956 4.244 -0.288 RESID 127 (L): C 176.544 176.544 178.719 -2.175 RESID 127 (L): CA 58.538 58.538 57.371 1.167 RESID 127 (L): CB 42.361 42.361 41.962 0.399 RESID 127 (L): H 8.669 8.669 7.810 0.859 RESID 128 (C): N 118.765 118.765 118.639 0.126 RESID 128 (C): HA 4.196 4.196 4.457 -0.261 RESID 128 (C): C 177.798 177.798 177.497 0.301 RESID 128 (C): CA 65.208 65.208 61.240 3.968 RESID 128 (C): CB 26.945 26.945 26.316 0.629 RESID 128 (C): H 9.001 9.001 8.880 0.121 RESID 129 (Q): N 122.609 122.609 121.001 1.608 RESID 129 (Q): HA 3.804 3.804 4.002 -0.198 RESID 129 (Q): C 176.678 176.678 178.196 -1.518 RESID 129 (Q): CA 59.381 59.381 58.703 0.678 RESID 129 (Q): CB 28.109 28.109 27.361 0.748 RESID 129 (Q): H 8.853 8.853 8.964 -0.111 RESID 130 (A): N 122.827 122.827 122.617 0.210 RESID 130 (A): HA 4.057 4.057 4.078 -0.021 RESID 130 (A): C 177.984 177.984 179.705 -1.721 RESID 130 (A): CA 54.528 54.528 54.541 -0.013 RESID 130 (A): CB 18.767 18.767 18.086 0.681 RESID 130 (A): H 7.779 7.779 7.732 0.047 RESID 131 (Y): N 120.835 120.835 119.708 1.127 RESID 131 (Y): HA 4.449 4.449 4.221 0.228 RESID 131 (Y): C 175.445 175.445 177.355 -1.910 RESID 131 (Y): CA 57.732 57.732 60.365 -2.633 RESID 131 (Y): CB 39.526 39.526 39.166 0.360 RESID 131 (Y): H 8.961 8.961 7.839 1.122 RESID 132 (G): N 105.241 105.241 104.094 1.147 RESID 132 (G): C 171.502 171.502 174.199 -2.697 RESID 132 (G): CA 44.783 44.783 45.304 -0.521 RESID 132 (G): H 8.031 8.031 8.261 -0.230 RESID 133 (K): N 120.840 120.840 119.397 1.443 RESID 133 (K): HA 4.594 4.594 4.904 -0.310 RESID 133 (K): C 169.249 169.249 173.986 -4.737 RESID 133 (K): CA 54.472 54.472 53.238 1.234 RESID 133 (K): CB 33.454 33.454 34.817 -1.363 RESID 133 (K): H 7.577 7.577 7.678 -0.101 RESID 134 (P): HA 4.733 4.733 4.277 0.456 RESID 134 (P): C 171.449 171.449 175.566 -4.117 RESID 134 (P): CA 62.111 62.111 63.443 -1.332 RESID 134 (P): CB 33.825 33.825 32.291 1.534 RESID 135 (L): N 113.273 113.273 120.457 -7.184 RESID 135 (L): HA 4.799 4.799 5.057 -0.258 RESID 135 (L): C 177.456 177.456 175.833 1.623 RESID 135 (L): CA 52.729 52.729 53.228 -0.499 RESID 135 (L): CB 45.694 45.694 46.114 -0.420 RESID 135 (L): H 8.047 8.047 8.372 -0.325 RESID 136 (V): N 121.108 121.108 123.475 -2.367 RESID 136 (V): HA 4.373 4.373 4.101 0.272 RESID 136 (V): C 174.541 174.541 174.241 0.300 RESID 136 (V): CA 63.623 63.623 62.019 1.604 RESID 136 (V): CB 32.755 32.755 32.354 0.401 RESID 136 (V): H 7.445 7.445 8.442 -0.997 RESID 137 (S): N 122.661 122.661 122.423 0.238 RESID 137 (S): HA 4.884 4.884 4.757 0.127 RESID 137 (S): C 172.078 172.078 173.738 -1.660 RESID 137 (S): CA 58.578 58.578 56.702 1.876 RESID 137 (S): CB 66.225 66.225 63.832 2.393 RESID 137 (S): H 8.949 8.949 8.402 0.547 RESID 138 (T): N 123.977 123.977 122.913 1.064 RESID 138 (T): HA 4.732 4.732 4.672 0.060 RESID 138 (T): C 171.239 171.239 173.800 -2.561 RESID 138 (T): CA 59.571 59.571 60.784 -1.213 RESID 138 (T): CB 69.570 69.570 72.171 -2.602 RESID 138 (T): H 8.361 8.361 8.985 -0.624 RESID 139 (S): HA 4.097 4.097 4.316 -0.219 RESID 139 (S): C 174.145 174.145 174.908 -0.763 RESID 139 (S): CA 60.310 60.310 58.963 1.347 RESID 139 (S): CB 63.580 63.580 63.881 -0.301 RESID 140 (A): N 127.002 127.002 126.072 0.930 RESID 140 (A): HA 4.292 4.292 4.134 0.158 RESID 140 (A): C 171.873 171.873 176.814 -4.941 RESID 140 (A): CA 51.170 51.170 52.878 -1.708 RESID 140 (A): CB 17.031 17.031 19.554 -2.523 RESID 140 (A): H 8.890 8.890 8.541 0.349 RESID 141 (N): N 122.123 122.123 115.305 6.818 RESID 141 (N): HA 4.977 4.977 4.259 0.718 RESID 141 (N): C 173.216 173.216 174.099 -0.883 RESID 141 (N): CA 53.779 53.779 53.880 -0.101 RESID 141 (N): CB 40.556 40.556 37.842 2.714 RESID 141 (N): H 7.493 7.493 8.493 -1.000 RESID 142 (L): N 123.208 123.208 120.473 2.735 RESID 142 (L): HA 4.275 4.275 4.670 -0.395 RESID 142 (L): C 176.482 176.482 177.524 -1.042 RESID 142 (L): CA 53.429 53.429 53.548 -0.119 RESID 142 (L): CB 41.651 41.651 44.801 -3.150 RESID 142 (L): H 8.213 8.213 7.882 0.331 RESID 143 (S): N 117.319 117.319 114.276 3.043 RESID 143 (S): HA 3.992 3.992 4.380 -0.388 RESID 143 (S): C 175.186 175.186 175.558 -0.372 RESID 143 (S): CA 60.151 60.151 60.611 -0.460 RESID 143 (S): CB 62.682 62.682 63.488 -0.806 RESID 143 (S): H 8.935 8.935 8.415 0.520 RESID 144 (G): N 116.524 116.524 107.628 8.896 RESID 144 (G): C 172.244 172.244 173.149 -0.905 RESID 144 (G): CA 45.389 45.389 45.034 0.355 RESID 144 (G): H 8.898 8.898 7.990 0.908 RESID 145 (L): N 124.304 124.304 123.733 0.571 RESID 145 (L): HA 4.782 4.782 4.607 0.175 RESID 145 (L): C 172.917 172.917 175.346 -2.429 RESID 145 (L): CA 52.557 52.557 52.908 -0.351 RESID 145 (L): CB 40.319 40.319 42.575 -2.256 RESID 145 (L): H 7.930 7.930 7.904 0.026 RESID 147 (P): C 175.700 175.700 175.952 -0.252 RESID 147 (P): CA 62.617 62.617 62.564 0.053 RESID 147 (P): CB 32.576 32.576 33.224 -0.648 RESID 148 (C): N 122.919 122.919 117.042 5.877 RESID 148 (C): HA 4.473 4.473 4.820 -0.347 RESID 148 (C): C 174.213 174.213 175.759 -1.546 RESID 148 (C): CA 60.338 60.338 57.024 3.314 RESID 148 (C): CB 31.176 31.176 28.909 2.267 RESID 148 (C): H 8.380 8.380 8.483 -0.103 RESID 149 (R): N 123.553 123.553 121.797 1.756 RESID 149 (R): HA 4.468 4.468 4.042 0.426 RESID 149 (R): C 173.394 173.394 174.755 -1.361 RESID 149 (R): CA 57.222 57.222 57.914 -0.692 RESID 149 (R): CB 32.420 32.420 30.369 2.051 RESID 149 (R): H 9.767 9.767 8.282 1.485 RESID 150 (T): N 108.055 108.055 106.877 1.178 RESID 150 (T): HA 4.905 4.905 3.672 1.233 RESID 150 (T): C 172.896 172.896 174.727 -1.831 RESID 150 (T): CA 58.419 58.419 59.470 -1.051 RESID 150 (T): CB 73.440 73.440 72.060 1.380 RESID 150 (T): H 7.056 7.056 7.006 0.050 RESID 151 (V): N 122.603 122.603 117.399 5.204 RESID 151 (V): C 175.607 175.607 176.626 -1.019 RESID 151 (V): CA 66.251 66.251 65.239 1.012 RESID 151 (V): CB 31.676 31.676 31.228 0.448 RESID 151 (V): H 8.697 8.697 8.694 0.003 RESID 152 (D): N 120.304 120.304 119.581 0.723 RESID 152 (D): HA 4.208 4.208 4.291 -0.083 RESID 152 (D): C 178.056 178.056 178.137 -0.081 RESID 152 (D): CA 57.609 57.609 57.431 0.179 RESID 152 (D): CB 40.096 40.096 40.135 -0.039 RESID 152 (D): H 8.060 8.060 7.923 0.137 RESID 153 (E): N 122.287 122.287 121.119 1.168 RESID 153 (E): HA 3.974 3.974 4.012 -0.038 RESID 153 (E): C 177.497 177.497 178.191 -0.694 RESID 153 (E): CA 59.610 59.610 59.252 0.358 RESID 153 (E): CB 29.286 29.286 29.382 -0.096 RESID 153 (E): H 7.752 7.752 8.080 -0.328 RESID 154 (V): N 121.854 121.854 119.649 2.205 RESID 154 (V): HA 3.917 3.917 3.731 0.186 RESID 154 (V): C 176.989 176.989 178.037 -1.048 RESID 154 (V): CA 66.407 66.407 65.918 0.489 RESID 154 (V): CB 30.880 30.880 31.670 -0.790 RESID 154 (V): H 7.534 7.534 7.648 -0.114 RESID 155 (R): N 120.258 120.258 119.733 0.525 RESID 155 (R): HA 3.806 3.806 4.444 -0.638 RESID 155 (R): C 177.648 177.648 178.522 -0.874 RESID 155 (R): CA 58.904 58.904 58.565 0.339 RESID 155 (R): CB 29.825 29.825 30.060 -0.235 RESID 155 (R): H 8.180 8.180 7.720 0.460 RESID 156 (A): N 123.373 123.373 122.765 0.608 RESID 156 (A): HA 3.998 3.998 4.082 -0.084 RESID 156 (A): C 177.874 177.874 179.453 -1.579 RESID 156 (A): CA 54.785 54.785 54.587 0.198 RESID 156 (A): CB 18.125 18.125 18.410 -0.285 RESID 156 (A): H 7.762 7.762 8.220 -0.458 RESID 157 (Q): N 117.053 117.053 116.899 0.154 RESID 157 (Q): HA 3.898 3.898 4.184 -0.286 RESID 157 (Q): C 175.684 175.684 177.220 -1.536 RESID 157 (Q): CA 59.242 59.242 57.987 1.255 RESID 157 (Q): CB 30.256 30.256 29.334 0.922 RESID 157 (Q): H 7.542 7.542 8.429 -0.887 RESID 158 (F): N 115.624 115.624 119.487 -3.863 RESID 158 (F): HA 4.007 4.007 4.744 -0.737 RESID 158 (F): C 174.990 174.990 175.767 -0.777 RESID 158 (F): CA 58.835 58.835 58.716 0.119 RESID 158 (F): CB 38.720 38.720 41.108 -2.388 RESID 158 (F): H 8.819 8.819 8.145 0.674 RESID 159 (G): N 111.409 111.409 107.149 4.260 RESID 159 (G): C 173.290 173.290 174.513 -1.223 RESID 159 (G): CA 44.494 44.494 44.749 -0.255 RESID 159 (G): H 7.449 7.449 7.739 -0.290 RESID 160 (A): N 124.308 124.308 123.707 0.601 RESID 160 (A): HA 3.801 3.801 4.354 -0.553 RESID 160 (A): C 177.072 177.072 177.775 -0.703 RESID 160 (A): CA 55.117 55.117 54.056 1.061 RESID 160 (A): CB 18.583 18.583 18.937 -0.354 RESID 160 (A): H 8.404 8.404 7.604 0.800 RESID 161 (A): N 119.400 119.400 117.875 1.525 RESID 161 (A): HA 4.386 4.386 3.974 0.412 RESID 161 (A): C 176.067 176.067 176.208 -0.141 RESID 161 (A): CA 51.133 51.133 52.671 -1.538 RESID 161 (A): CB 18.726 18.726 17.885 0.841 RESID 161 (A): H 8.386 8.386 8.465 -0.079 RESID 162 (F): N 127.462 127.462 113.512 13.950 RESID 162 (F): HA 4.360 4.360 4.601 -0.241 RESID 162 (F): C 172.700 172.700 174.157 -1.457 RESID 162 (F): CA 57.939 57.939 59.241 -1.302 RESID 162 (F): CB 40.230 40.230 38.785 1.445 RESID 162 (F): H 7.581 7.581 7.899 -0.318 RESID 163 (P): HA 4.335 4.335 4.594 -0.259 RESID 163 (P): C 173.089 173.089 175.043 -1.954 RESID 163 (P): CA 63.211 63.211 63.581 -0.370 RESID 163 (P): CB 31.047 31.047 29.823 1.224 RESID 164 (V): N 124.556 124.556 110.952 13.604 RESID 164 (V): HA 4.954 4.954 4.476 0.478 RESID 164 (V): C 173.228 173.228 174.162 -0.934 RESID 164 (V): CA 58.672 58.672 59.211 -0.539 RESID 164 (V): CB 35.060 35.060 35.611 -0.551 RESID 164 (V): H 8.047 8.047 7.395 0.652 RESID 165 (V): N 132.621 132.621 118.512 14.109 RESID 165 (V): HA 4.383 4.383 4.473 -0.090 RESID 165 (V): C 171.674 171.674 173.854 -2.180 RESID 165 (V): CA 59.631 59.631 59.770 -0.139 RESID 165 (V): CB 32.569 32.569 31.371 1.198 RESID 165 (V): H 8.854 8.854 8.398 0.456 RESID 166 (P): HA 4.116 4.116 4.220 -0.104 RESID 166 (P): C 174.005 174.005 176.455 -2.450 RESID 166 (P): CA 62.670 62.670 64.083 -1.413 RESID 166 (P): CB 32.127 32.127 32.150 -0.023 RESID 167 (G): N 106.326 106.326 110.459 -4.133 RESID 167 (G): C 170.058 170.058 172.633 -2.575 RESID 167 (G): CA 44.270 44.270 45.051 -0.781 RESID 167 (G): H 7.099 7.099 8.230 -1.131 RESID 168 (E): N 119.375 119.375 118.178 1.197 RESID 168 (E): HA 4.939 4.939 4.862 0.077 RESID 168 (E): C 176.492 176.492 174.437 2.055 RESID 168 (E): CA 54.669 54.669 55.682 -1.013 RESID 168 (E): CB 32.544 32.544 31.804 0.740 RESID 168 (E): H 8.534 8.534 8.393 0.141 RESID 169 (T): N 113.112 113.112 112.641 0.471 RESID 169 (T): HA 4.436 4.436 4.519 -0.083 RESID 169 (T): C 173.498 173.498 175.255 -1.757 RESID 169 (T): CA 61.481 61.481 60.566 0.915 RESID 169 (T): CB 70.152 70.152 70.431 -0.279 RESID 169 (T): H 8.724 8.724 8.179 0.545 RESID 170 (G): N 108.019 108.019 110.004 -1.985 RESID 170 (G): C 173.724 173.724 174.511 -0.787 RESID 170 (G): CA 46.089 46.089 45.602 0.487 RESID 170 (G): H 8.407 8.407 8.435 -0.028 RESID 171 (G): N 108.426 108.426 106.753 1.673 RESID 171 (G): C 173.321 173.321 174.235 -0.914 RESID 171 (G): CA 45.900 45.900 44.488 1.412 RESID 171 (G): H 7.918 7.918 8.222 -0.304 RESID 172 (R): N 121.603 121.603 121.149 0.454 RESID 172 (R): HA 4.282 4.282 4.442 -0.160 RESID 172 (R): C 175.010 175.010 175.087 -0.077 RESID 172 (R): CA 56.194 56.194 55.649 0.545 RESID 172 (R): CB 30.604 30.604 31.057 -0.453 RESID 172 (R): H 8.005 8.005 8.099 -0.094 RESID 173 (L): N 123.359 123.359 120.862 2.497 RESID 173 (L): HA 4.197 4.197 4.273 -0.076 RESID 173 (L): C 175.601 175.601 177.068 -1.467 RESID 173 (L): CA 56.128 56.128 54.845 1.283 RESID 173 (L): CB 42.844 42.844 42.766 0.078 RESID 173 (L): H 8.458 8.458 8.365 0.093 RESID 174 (N): N 118.703 118.703 113.691 5.012 RESID 174 (N): HA 5.082 5.082 4.498 0.584 RESID 174 (N): C 170.928 170.928 173.797 -2.869 RESID 174 (N): CA 51.065 51.065 53.326 -2.261 RESID 174 (N): CB 39.723 39.723 37.018 2.705 RESID 174 (N): H 7.920 7.920 8.570 -0.650 RESID 175 (P): HA 5.107 5.107 4.221 0.886 RESID 175 (P): C 174.798 174.798 176.362 -1.564 RESID 175 (P): CA 62.540 62.540 63.913 -1.373 RESID 175 (P): CB 32.325 32.325 32.167 0.158 RESID 176 (S): N 119.226 119.226 112.613 6.613 RESID 176 (S): HA 4.107 4.107 4.508 -0.401 RESID 176 (S): C 173.269 173.269 172.920 0.349 RESID 176 (S): CA 59.755 59.755 57.753 2.002 RESID 176 (S): CB 64.075 64.075 64.526 -0.451 RESID 176 (S): H 8.429 8.429 7.455 0.974 RESID 177 (E): N 127.233 127.233 126.268 0.965 RESID 177 (E): HA 4.527 4.527 4.516 0.011 RESID 177 (E): C 172.752 172.752 174.958 -2.206 RESID 177 (E): CA 56.133 56.133 54.995 1.138 RESID 177 (E): CB 31.251 31.251 32.232 -0.981 RESID 177 (E): H 8.075 8.075 8.560 -0.485 RESID 178 (I): N 124.536 124.536 122.753 1.783 RESID 178 (I): HA 4.773 4.773 4.705 0.068 RESID 178 (I): C 174.097 174.097 175.688 -1.591 RESID 178 (I): CA 60.257 60.257 60.417 -0.160 RESID 178 (I): CB 39.202 39.202 39.205 -0.002 RESID 178 (I): H 8.388 8.388 8.493 -0.105 RESID 179 (R): N 127.001 127.001 127.265 -0.264 RESID 179 (R): HA 4.888 4.888 4.716 0.172 RESID 179 (R): C 173.066 173.066 174.194 -1.128 RESID 179 (R): CA 53.857 53.857 53.583 0.274 RESID 179 (R): CB 35.040 35.040 34.644 0.396 RESID 179 (R): H 8.859 8.859 8.432 0.427 RESID 180 (D): N 123.986 123.986 120.585 3.401 RESID 180 (D): HA 4.450 4.450 4.807 -0.357 RESID 180 (D): C 176.171 176.171 176.326 -0.155 RESID 180 (D): CA 54.502 54.502 54.223 0.279 RESID 180 (D): CB 43.459 43.459 40.771 2.688 RESID 180 (D): H 8.727 8.727 8.802 -0.075 RESID 181 (A): N 130.994 130.994 127.915 3.079 RESID 181 (A): HA 3.517 3.517 4.040 -0.523 RESID 181 (A): C 175.373 175.373 178.177 -2.804 RESID 181 (A): CA 55.196 55.196 54.084 1.112 RESID 181 (A): CB 18.266 18.266 18.322 -0.056 RESID 181 (A): H 8.741 8.741 8.524 0.217 RESID 182 (L): N 114.377 114.377 117.073 -2.696 RESID 182 (L): HA 4.019 4.019 4.113 -0.094 RESID 182 (L): C 178.118 178.118 178.734 -0.616 RESID 182 (L): CA 56.586 56.586 57.148 -0.562 RESID 182 (L): CB 41.092 41.092 41.175 -0.083 RESID 182 (L): H 8.324 8.324 8.054 0.270 RESID 183 (T): N 107.179 107.179 110.285 -3.106 RESID 183 (T): HA 4.397 4.397 4.350 0.047 RESID 183 (T): C 175.103 175.103 175.965 -0.862 RESID 183 (T): CA 61.290 61.290 62.241 -0.951 RESID 183 (T): CB 71.039 71.039 70.618 0.421 RESID 183 (T): H 7.582 7.582 7.606 -0.024 RESID 184 (G): N 112.846 112.846 112.219 0.627 RESID 184 (G): C 172.192 172.192 174.490 -2.298 RESID 184 (G): CA 45.794 45.794 45.468 0.326 RESID 184 (G): H 8.382 8.382 8.121 0.261 RESID 185 (E): N 122.081 122.081 118.868 3.213 RESID 185 (E): HA 4.180 4.180 4.216 -0.036 RESID 185 (E): C 174.503 174.503 176.671 -2.168 RESID 185 (E): CA 55.488 55.488 56.386 -0.898 RESID 185 (E): CB 31.102 31.102 30.171 0.931 RESID 185 (E): H 7.937 7.937 7.693 0.244 RESID 186 (L): N 122.997 122.997 120.989 2.008 RESID 186 (L): HA 4.271 4.271 4.543 -0.272 RESID 186 (L): C 175.746 175.746 177.383 -1.637 RESID 186 (L): CA 56.077 56.077 54.107 1.970 RESID 186 (L): CB 41.827 41.827 42.885 -1.058 RESID 186 (L): H 8.615 8.615 8.127 0.488 RESID 187 (F): N 127.401 127.401 122.636 4.765 RESID 187 (F): HA 4.390 4.390 4.787 -0.397 RESID 187 (F): C 173.366 173.366 174.280 -0.914 RESID 187 (F): CA 57.746 57.746 57.402 0.344 RESID 187 (F): CB 40.835 40.835 38.410 2.425 RESID 187 (F): H 8.798 8.798 8.439 0.359 RESID 188 (R): N 127.470 127.470 125.480 1.990 RESID 188 (R): HA 4.174 4.174 4.502 -0.328 RESID 188 (R): C 173.290 173.290 174.545 -1.255 RESID 188 (R): CA 55.338 55.338 55.477 -0.139 RESID 188 (R): CB 31.080 31.080 32.380 -1.300 RESID 188 (R): H 8.019 8.019 7.887 0.132 RESID 189 (Q): N 124.578 124.578 120.779 3.799 RESID 189 (Q): HA 4.071 4.071 4.455 -0.384 RESID 189 (Q): C 173.819 173.819 175.802 -1.983 RESID 189 (Q): CA 55.784 55.784 55.482 0.302 RESID 189 (Q): CB 29.808 29.808 29.817 -0.009 RESID 189 (Q): H 8.174 8.174 8.429 -0.255 N HA C CA CB H RESID 4 (N): 4.964 -0.106 -1.983 0.859 -0.229 0.045 RESID 5 (L): 2.167 0.160 -1.034 -1.539 0.287 -0.128 RESID 6 (Q): 4.670 0.035 -3.296 -0.976 0.989 -0.012 RESID 7 (R): 2.569 -0.037 -1.570 -0.825 -0.080 0.109 RESID 8 (D): 2.342 -0.176 -1.445 -0.962 -0.375 0.258 RESID 9 (A): 3.484 0.123 -0.419 -0.520 0.060 0.309 RESID 10 (I): 2.467 -0.121 -2.455 -0.470 -0.482 -0.086 RESID 11 (A): 1.115 -0.003 -0.276 0.182 -0.265 -0.653 RESID 12 (A): -0.068 0.049 -0.291 -0.278 -0.835 -0.124 RESID 13 (A): 1.148 -0.463 -1.926 -0.536 -0.187 -0.104 RESID 14 (I): 6.160 -0.497 -1.360 0.549 0.272 -0.114 RESID 15 (D): -0.356 0.027 -1.416 0.356 -0.610 -0.797 RESID 16 (V): 1.952 -0.301 -0.554 0.207 -0.302 -0.824 RESID 17 (L): 1.081 0.418 2.872 -0.510 -0.925 0.381 RESID 18 (N): 5.846 0.092 -2.623 0.035 -0.808 0.622 RESID 19 (E): 3.682 0.145 -3.133 -1.184 -1.055 -0.966 RESID 20 (E): -4.586 -0.155 -1.512 0.190 -1.393 -0.542 RESID 21 (R): -1.617 0.174 -0.898 -0.736 1.623 -0.992 RESID 22 (V): -0.279 -0.311 -1.190 0.715 -1.343 -0.805 RESID 23 (I): -6.182 -0.066 -1.452 0.305 0.627 -0.853 RESID 24 (A): 0.185 1.365 -1.142 -2.585 3.094 -0.099 RESID 25 (Y): -7.177 0.120 -4.328 -0.279 -5.957 -0.173 RESID 26 (P): ----- -0.792 -2.625 0.020 -2.062 ----- RESID 27 (T): -8.315 -0.481 -2.972 -1.067 -2.492 -1.608 RESID 28 (E): -4.275 ----- -0.889 5.390 0.581 1.177 RESID 29 (A): 0.317 0.463 0.735 -0.069 1.328 1.059 RESID 30 (V): -6.498 0.464 1.382 -1.718 1.970 -0.177 RESID 31 (F): 0.812 -0.072 -3.274 -0.487 -0.000 0.856 RESID 32 (G): 3.268 ----- -0.738 -2.060 ----- 1.147 RESID 33 (V): -2.057 -0.047 -0.045 0.400 -0.760 -0.190 RESID 34 (G): 0.018 ----- -2.649 1.493 ----- -0.244 RESID 35 (C): -5.916 -0.121 -3.363 -0.972 0.718 -1.523 RESID 36 (D): 2.867 ----- -1.126 0.829 3.018 0.046 RESID 37 (P): ----- 0.295 -1.734 -0.716 0.721 ----- RESID 38 (D): -3.145 0.023 -0.655 0.915 2.780 -0.262 RESID 39 (S): -1.643 -0.041 -3.165 -1.910 -4.475 -0.763 RESID 40 (E): 8.169 ----- -1.301 -0.134 -0.774 -0.389 RESID 41 (T): 0.057 -0.537 -1.064 0.405 0.378 -0.382 RESID 42 (A): 3.368 -0.194 -1.906 0.249 1.079 0.327 RESID 43 (V): 0.685 0.214 -0.640 0.890 -0.497 0.630 RESID 44 (M): 0.528 0.299 0.961 -1.964 -2.754 0.630 RESID 45 (R): 3.130 0.049 -0.521 0.554 -0.641 -0.421 RESID 46 (L): 6.062 -0.185 -2.186 1.667 -0.682 0.216 RESID 47 (L): 3.637 -0.147 0.256 1.207 -2.069 0.821 RESID 48 (E): 1.373 -0.057 0.271 0.334 -0.479 0.317 RESID 49 (L): 6.063 -0.228 -1.006 0.881 0.390 0.188 RESID 50 (K): -2.516 -0.099 -2.694 -0.834 -1.151 0.094 RESID 51 (Q): 4.327 0.627 -2.248 -0.139 -0.619 0.157 RESID 52 (R): 4.994 0.552 -2.476 -4.453 4.792 -0.278 RESID 53 (P): ----- -0.561 -0.135 -1.850 1.129 ----- RESID 54 (V): 4.537 1.045 -2.115 -2.149 0.731 0.942 RESID 55 (D): 0.183 -0.179 -2.440 -1.008 0.289 -0.091 RESID 56 (K): 1.006 0.113 -0.828 2.281 -0.047 -0.379 RESID 57 (G): -1.046 ----- -3.394 -1.001 ----- -0.750 RESID 58 (L): 1.860 0.338 -2.743 -1.944 5.298 0.563 RESID 59 (I): 3.163 0.341 -0.335 -0.993 -5.418 -0.505 RESID 60 (L): -1.700 0.466 -1.799 -0.434 -0.956 0.088 RESID 61 (I): 2.216 0.161 -2.486 0.162 1.223 0.880 RESID 62 (A): -5.253 0.227 -1.444 0.498 2.346 -0.726 RESID 63 (A): -4.980 -0.845 -0.720 0.886 1.383 -0.627 RESID 64 (N): -5.503 -0.448 -2.908 -0.122 -0.055 -0.705 RESID 65 (Y): 0.327 -0.512 -1.373 -0.468 0.729 0.371 RESID 66 (E): 1.687 -0.514 -0.821 0.318 -0.458 -0.256 RESID 67 (Q): 1.642 -0.434 -1.169 1.158 0.816 0.000 RESID 68 (L): -3.643 -0.392 -2.260 -0.189 1.359 -0.896 RESID 69 (K): -0.943 ----- -2.779 1.494 -1.686 -0.845 RESID 70 (P): ----- -0.433 -0.321 1.540 -1.144 ----- RESID 71 (Y): -6.324 -0.463 -0.124 -0.416 0.710 0.285 RESID 72 (I): -4.346 0.652 -3.604 -0.003 1.039 -0.040 RESID 73 (D): 0.178 0.528 -3.002 -3.373 0.517 -0.405 RESID 74 (D): 9.681 0.602 2.900 -2.711 2.941 -0.115 RESID 75 (T): 2.377 -0.332 -1.209 2.416 0.926 0.814 RESID 76 (M): 2.109 0.071 -0.802 0.205 -3.412 0.981 RESID 77 (L): 0.809 0.181 1.007 -0.562 0.033 -0.414 RESID 78 (T): -1.276 -0.030 -0.155 -0.239 0.287 1.389 RESID 79 (D): -1.993 -0.101 -0.596 0.263 -1.114 0.024 RESID 80 (V): 1.153 0.016 -0.063 0.222 0.035 0.416 RESID 81 (Q): 3.235 -0.195 -0.097 -0.133 0.794 -0.876 RESID 82 (R): 1.304 -0.571 -3.027 1.876 0.903 0.437 RESID 83 (E): -0.097 0.026 -1.086 -0.260 -0.388 -0.108 RESID 84 (T): 1.477 -0.348 -2.529 -1.049 -0.327 -0.567 RESID 85 (I): 2.663 -1.148 -1.424 -0.928 -0.021 -1.422 RESID 86 (F): -3.113 -0.288 0.440 -0.700 -3.006 -0.406 RESID 87 (S): 1.583 0.059 -0.414 1.009 -0.673 -0.617 RESID 88 (R): 0.247 0.028 -1.793 0.300 0.107 0.108 RESID 89 (W): -1.358 1.024 -1.087 -6.218 5.294 -0.330 RESID 90 (P): ----- 0.009 -0.941 -2.563 1.502 ----- RESID 91 (G): 7.984 ----- -1.753 1.518 ----- 1.693 RESID 92 (P): ----- 0.107 -1.545 -0.262 -3.424 ----- RESID 93 (V): 8.454 -0.012 -1.880 3.066 -0.272 1.495 RESID 94 (T): 6.298 0.270 -1.446 -0.740 0.699 0.612 RESID 95 (F): -0.531 0.835 -1.056 0.046 2.411 1.608 RESID 96 (V): -0.177 0.274 -0.428 -0.182 1.355 0.494 RESID 97 (F): 3.453 -0.008 -2.803 -0.377 1.392 0.850 RESID 98 (P): ----- -0.848 -2.892 1.358 1.774 ----- RESID 99 (A): -2.044 1.196 -2.754 -2.025 1.780 0.645 RESID 100 (P): ----- ----- 0.130 -1.432 0.544 ----- RESID 101 (A): -1.137 -0.452 -1.483 2.880 -0.462 0.815 RESID 102 (T): 23.884 -0.269 -0.254 -2.925 -0.401 -0.957 RESID 103 (T): 13.006 -0.317 -2.425 -0.157 0.104 -0.015 RESID 104 (P): ----- ----- 0.303 -0.016 -2.028 ----- RESID 105 (R): 8.456 0.392 1.465 -1.408 -0.445 0.590 RESID 106 (W): -6.689 -0.191 -2.440 0.162 -3.622 -1.268 RESID 107 (L): 6.700 0.513 -0.674 -3.220 4.570 0.029 RESID 108 (T): -3.417 -0.327 3.509 0.593 -3.239 -0.005 RESID 109 (G): 3.718 ----- 0.778 -0.288 ----- -0.463 RESID 110 (R): 5.020 -0.203 -1.610 0.702 -1.754 0.766 RESID 111 (F): 2.343 -0.106 -2.500 -0.501 0.967 -0.729 RESID 112 (D): 2.960 0.243 -0.911 -0.877 -0.278 0.048 RESID 113 (S): 0.644 -0.128 -2.158 -0.845 0.436 -0.288 RESID 114 (L): 8.993 -0.135 -2.899 -0.681 3.492 0.820 RESID 115 (A): 11.512 0.461 -1.925 -1.938 1.228 -0.076 RESID 116 (V): -8.309 1.111 -0.136 -2.320 -0.855 1.099 RESID 117 (R): 0.578 0.164 -1.929 2.581 2.730 0.074 RESID 118 (V): ----- -1.475 -2.232 0.012 -3.789 ----- RESID 119 (T): 1.502 -0.206 -2.695 -0.143 -0.694 -1.587 RESID 120 (D): -1.723 -0.564 2.308 -2.261 0.639 -0.023 RESID 121 (H): 10.371 ----- 0.125 0.472 1.158 0.326 RESID 122 (P): ----- -0.630 -4.202 3.413 -0.633 ----- RESID 123 (L): 3.422 0.092 -1.575 1.548 0.409 0.359 RESID 124 (V): 3.322 -0.508 -0.825 0.939 -0.449 -0.254 RESID 125 (V): 2.680 -0.518 -1.286 1.320 1.551 1.160 RESID 126 (A): -0.393 0.042 -0.361 0.333 -0.204 -0.840 RESID 127 (L): 3.957 -0.288 -2.175 1.167 0.399 0.859 RESID 128 (C): 0.126 -0.261 0.301 3.968 0.629 0.121 RESID 129 (Q): 1.608 -0.198 -1.518 0.678 0.748 -0.111 RESID 130 (A): 0.210 -0.021 -1.721 -0.013 0.681 0.047 RESID 131 (Y): 1.127 0.228 -1.910 -2.633 0.360 1.122 RESID 132 (G): 1.147 ----- -2.697 -0.521 ----- -0.230 RESID 133 (K): 1.443 -0.310 -4.737 1.234 -1.363 -0.101 RESID 134 (P): ----- 0.456 -4.117 -1.332 1.534 ----- RESID 135 (L): -7.184 -0.258 1.623 -0.499 -0.420 -0.325 RESID 136 (V): -2.367 0.272 0.300 1.604 0.401 -0.997 RESID 137 (S): 0.238 0.127 -1.660 1.876 2.393 0.547 RESID 138 (T): 1.064 0.060 -2.561 -1.213 -2.602 -0.624 RESID 139 (S): ----- -0.219 -0.763 1.347 -0.301 ----- RESID 140 (A): 0.930 0.158 -4.941 -1.708 -2.523 0.349 RESID 141 (N): 6.818 0.718 -0.883 -0.101 2.714 -1.000 RESID 142 (L): 2.735 -0.395 -1.042 -0.119 -3.150 0.331 RESID 143 (S): 3.043 -0.388 -0.372 -0.460 -0.806 0.520 RESID 144 (G): 8.896 ----- -0.905 0.355 ----- 0.908 RESID 145 (L): 0.571 0.175 -2.429 -0.351 -2.256 0.026 RESID 147 (P): ----- ----- -0.252 0.053 -0.648 ----- RESID 148 (C): 5.877 -0.347 -1.546 3.314 2.267 -0.103 RESID 149 (R): 1.756 0.426 -1.361 -0.692 2.051 1.485 RESID 150 (T): 1.178 1.233 -1.831 -1.051 1.380 0.050 RESID 151 (V): 5.204 ----- -1.019 1.012 0.448 0.003 RESID 152 (D): 0.723 -0.083 -0.081 0.179 -0.039 0.137 RESID 153 (E): 1.168 -0.038 -0.694 0.358 -0.096 -0.328 RESID 154 (V): 2.205 0.186 -1.048 0.489 -0.790 -0.114 RESID 155 (R): 0.525 -0.638 -0.874 0.339 -0.235 0.460 RESID 156 (A): 0.608 -0.084 -1.579 0.198 -0.285 -0.458 RESID 157 (Q): 0.154 -0.286 -1.536 1.255 0.922 -0.887 RESID 158 (F): -3.863 -0.737 -0.777 0.119 -2.388 0.674 RESID 159 (G): 4.260 ----- -1.223 -0.255 ----- -0.290 RESID 160 (A): 0.601 -0.553 -0.703 1.061 -0.354 0.800 RESID 161 (A): 1.525 0.412 -0.141 -1.538 0.841 -0.079 RESID 162 (F): 13.950 -0.241 -1.457 -1.302 1.445 -0.318 RESID 163 (P): ----- -0.259 -1.954 -0.370 1.224 ----- RESID 164 (V): 13.604 0.478 -0.934 -0.539 -0.551 0.652 RESID 165 (V): 14.109 -0.090 -2.180 -0.139 1.198 0.456 RESID 166 (P): ----- -0.104 -2.450 -1.413 -0.023 ----- RESID 167 (G): -4.133 ----- -2.575 -0.781 ----- -1.131 RESID 168 (E): 1.197 0.077 2.055 -1.013 0.740 0.141 RESID 169 (T): 0.471 -0.083 -1.757 0.915 -0.279 0.545 RESID 170 (G): -1.985 ----- -0.787 0.487 ----- -0.028 RESID 171 (G): 1.673 ----- -0.914 1.412 ----- -0.304 RESID 172 (R): 0.454 -0.160 -0.077 0.545 -0.453 -0.094 RESID 173 (L): 2.497 -0.076 -1.467 1.283 0.078 0.093 RESID 174 (N): 5.012 0.584 -2.869 -2.261 2.705 -0.650 RESID 175 (P): ----- 0.886 -1.564 -1.373 0.158 ----- RESID 176 (S): 6.613 -0.401 0.349 2.002 -0.451 0.974 RESID 177 (E): 0.965 0.011 -2.206 1.138 -0.981 -0.485 RESID 178 (I): 1.783 0.068 -1.591 -0.160 -0.002 -0.105 RESID 179 (R): -0.264 0.172 -1.128 0.274 0.396 0.427 RESID 180 (D): 3.401 -0.357 -0.155 0.279 2.688 -0.075 RESID 181 (A): 3.079 -0.523 -2.804 1.112 -0.056 0.217 RESID 182 (L): -2.696 -0.094 -0.616 -0.562 -0.083 0.270 RESID 183 (T): -3.106 0.047 -0.862 -0.951 0.421 -0.024 RESID 184 (G): 0.627 ----- -2.298 0.326 ----- 0.261 RESID 185 (E): 3.213 -0.036 -2.168 -0.898 0.931 0.244 RESID 186 (L): 2.008 -0.272 -1.637 1.970 -1.058 0.488 RESID 187 (F): 4.765 -0.397 -0.914 0.344 2.425 0.359 RESID 188 (R): 1.990 -0.328 -1.255 -0.139 -1.300 0.132 RESID 189 (Q): 3.799 -0.384 -1.983 0.302 -0.009 -0.255 DATA CS_STAT_INFO N RMS: 4.734 ppm Count: 168 Average Difference: -1.613 +/- 4.464 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 186 Average Difference: 0.010 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.872 ppm Count: 186 Average Difference: 1.305 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 186 Average Difference: 0.094 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 174 Average Difference: -0.096 +/- 1.730 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 168 Average Difference: -0.022 +/- 0.647 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.474 0.149 RESID 3 (N): C 174.127 174.127 174.561 -0.434 RESID 3 (N): CA 53.199 53.199 53.576 -0.377 RESID 3 (N): CB 38.892 38.892 38.093 0.799 RESID 4 (N): N 121.054 121.054 114.693 6.361 RESID 4 (N): HA 4.636 4.636 4.779 -0.143 RESID 4 (N): C 173.961 173.961 176.006 -2.045 RESID 4 (N): CA 54.075 54.075 52.945 1.130 RESID 4 (N): CB 38.287 38.287 38.430 -0.143 RESID 4 (N): H 8.567 8.567 8.405 0.162 RESID 5 (L): N 123.529 123.529 120.992 2.537 RESID 5 (L): HA 4.151 4.151 3.914 0.237 RESID 5 (L): C 177.157 177.157 178.212 -1.055 RESID 5 (L): CA 56.708 56.708 58.608 -1.900 RESID 5 (L): CB 41.788 41.788 41.729 0.059 RESID 5 (L): H 8.084 8.084 8.051 0.033 RESID 6 (Q): N 122.323 122.323 117.892 4.431 RESID 6 (Q): HA 4.062 4.062 3.916 0.146 RESID 6 (Q): C 175.439 175.439 178.020 -2.581 RESID 6 (Q): CA 57.994 57.994 59.279 -1.285 RESID 6 (Q): CB 28.954 28.954 28.336 0.618 RESID 6 (Q): H 8.310 8.310 8.471 -0.161 RESID 7 (R): N 122.314 122.314 119.166 3.148 RESID 7 (R): HA 4.023 4.023 4.007 0.016 RESID 7 (R): C 177.094 177.094 178.303 -1.209 RESID 7 (R): CA 58.748 58.748 59.348 -0.600 RESID 7 (R): CB 29.783 29.783 29.778 0.005 RESID 7 (R): H 8.164 8.164 7.956 0.208 RESID 8 (D): N 122.398 122.398 119.858 2.540 RESID 8 (D): HA 4.420 4.420 4.498 -0.078 RESID 8 (D): C 176.645 176.645 178.217 -1.572 RESID 8 (D): CA 56.286 56.286 57.316 -1.030 RESID 8 (D): CB 40.228 40.228 40.529 -0.301 RESID 8 (D): H 8.330 8.330 8.137 0.193 RESID 9 (A): N 126.091 126.091 122.492 3.599 RESID 9 (A): HA 4.161 4.161 4.012 0.149 RESID 9 (A): C 179.393 179.393 179.728 -0.335 RESID 9 (A): CA 54.876 54.876 55.394 -0.518 RESID 9 (A): CB 18.839 18.839 18.742 0.097 RESID 9 (A): H 8.191 8.191 7.855 0.336 RESID 10 (I): N 121.817 121.817 119.390 2.427 RESID 10 (I): HA 3.525 3.525 3.661 -0.136 RESID 10 (I): C 175.414 175.414 177.892 -2.478 RESID 10 (I): CA 64.916 64.916 65.341 -0.425 RESID 10 (I): CB 37.411 37.411 37.887 -0.476 RESID 10 (I): H 8.177 8.177 8.028 0.149 RESID 11 (A): N 123.770 123.770 122.663 1.107 RESID 11 (A): HA 3.946 3.946 3.963 -0.017 RESID 11 (A): C 178.972 178.972 179.201 -0.229 RESID 11 (A): CA 55.432 55.432 55.266 0.166 RESID 11 (A): CB 17.861 17.861 18.136 -0.275 RESID 11 (A): H 7.906 7.906 8.610 -0.704 RESID 12 (A): N 120.766 120.766 120.916 -0.150 RESID 12 (A): HA 4.081 4.081 4.003 0.078 RESID 12 (A): C 178.989 178.989 179.240 -0.251 RESID 12 (A): CA 54.654 54.654 54.895 -0.241 RESID 12 (A): CB 17.682 17.682 18.453 -0.770 RESID 12 (A): H 7.922 7.922 8.156 -0.234 RESID 13 (A): N 123.093 123.093 122.161 0.932 RESID 13 (A): HA 3.783 3.783 4.011 -0.228 RESID 13 (A): C 177.735 177.735 179.593 -1.858 RESID 13 (A): CA 54.752 54.752 55.254 -0.502 RESID 13 (A): CB 18.359 18.359 18.832 -0.474 RESID 13 (A): H 7.793 7.793 7.739 0.054 RESID 14 (I): N 120.835 120.835 114.435 6.400 RESID 14 (I): HA 3.094 3.094 3.731 -0.637 RESID 14 (I): C 176.036 176.036 177.317 -1.281 RESID 14 (I): CA 65.331 65.331 64.755 0.576 RESID 14 (I): CB 37.710 37.710 37.467 0.243 RESID 14 (I): H 8.101 8.101 8.110 -0.009 RESID 15 (D): N 121.557 121.557 121.922 -0.365 RESID 15 (D): HA 4.379 4.379 4.363 0.016 RESID 15 (D): C 177.414 177.414 178.810 -1.396 RESID 15 (D): CA 57.885 57.885 57.565 0.320 RESID 15 (D): CB 39.705 39.705 40.308 -0.603 RESID 15 (D): H 7.456 7.456 8.403 -0.947 RESID 16 (V): N 121.544 121.544 119.643 1.901 RESID 16 (V): HA 3.454 3.454 3.694 -0.240 RESID 16 (V): C 178.087 178.087 178.386 -0.299 RESID 16 (V): CA 66.500 66.500 66.286 0.214 RESID 16 (V): CB 31.134 31.134 31.364 -0.230 RESID 16 (V): H 7.146 7.146 7.993 -0.847 RESID 17 (L): N 123.377 123.377 122.520 0.857 RESID 17 (L): HA 4.511 4.511 4.200 0.311 RESID 17 (L): C 181.580 181.580 178.681 2.899 RESID 17 (L): CA 57.454 57.454 58.053 -0.599 RESID 17 (L): CB 40.991 40.991 42.109 -1.118 RESID 17 (L): H 8.503 8.503 8.010 0.493 RESID 18 (N): N 121.118 121.118 116.171 4.947 RESID 18 (N): HA 4.723 4.723 4.547 0.176 RESID 18 (N): C 174.689 174.689 177.189 -2.500 RESID 18 (N): CA 54.922 54.922 55.422 -0.500 RESID 18 (N): CB 38.039 38.039 39.196 -1.157 RESID 18 (N): H 8.773 8.773 8.156 0.617 RESID 19 (E): N 122.095 122.095 119.163 2.932 RESID 19 (E): HA 4.414 4.414 4.234 0.180 RESID 19 (E): C 173.511 173.511 176.036 -2.525 RESID 19 (E): CA 56.045 56.045 57.570 -1.525 RESID 19 (E): CB 29.558 29.558 30.009 -0.451 RESID 19 (E): H 7.585 7.585 8.395 -0.810 RESID 20 (E): N 112.784 112.784 115.420 -2.636 RESID 20 (E): HA 3.921 3.921 3.968 -0.047 RESID 20 (E): C 173.674 173.674 174.869 -1.195 RESID 20 (E): CA 57.588 57.588 56.986 0.602 RESID 20 (E): CB 26.401 26.401 27.627 -1.226 RESID 20 (E): H 7.981 7.981 8.518 -0.537 RESID 21 (R): N 117.844 117.844 114.920 2.924 RESID 21 (R): HA 4.602 4.602 4.597 0.005 RESID 21 (R): C 172.958 172.958 174.917 -1.959 RESID 21 (R): CA 54.453 54.453 53.345 1.108 RESID 21 (R): CB 33.313 33.313 31.903 1.410 RESID 21 (R): H 6.939 6.939 7.344 -0.405 RESID 22 (V): N 119.997 119.997 121.291 -1.294 RESID 22 (V): HA 4.358 4.358 4.337 0.021 RESID 22 (V): C 173.302 173.302 176.109 -2.807 RESID 22 (V): CA 61.144 61.144 62.612 -1.468 RESID 22 (V): CB 33.697 33.697 32.978 0.718 RESID 22 (V): H 7.306 7.306 8.367 -1.061 RESID 23 (I): N 116.971 116.971 123.825 -6.854 RESID 23 (I): HA 4.782 4.782 4.808 -0.026 RESID 23 (I): C 172.762 172.762 174.223 -1.461 RESID 23 (I): CA 58.765 58.765 58.397 0.368 RESID 23 (I): CB 42.618 42.618 41.512 1.106 RESID 23 (I): H 8.115 8.115 8.816 -0.701 RESID 24 (A): N 123.094 123.094 122.606 0.488 RESID 24 (A): HA 5.851 5.851 4.335 1.516 RESID 24 (A): C 175.197 175.197 176.287 -1.090 RESID 24 (A): CA 49.902 49.902 52.495 -2.593 RESID 24 (A): CB 22.442 22.442 19.226 3.216 RESID 24 (A): H 8.439 8.439 8.518 -0.079 RESID 25 (Y): N 117.844 117.844 125.548 -7.704 RESID 25 (Y): HA 5.044 5.044 4.936 0.108 RESID 25 (Y): C 168.534 168.534 172.858 -4.324 RESID 25 (Y): CA 54.646 54.646 54.800 -0.154 RESID 25 (Y): CB 36.141 36.141 41.991 -5.850 RESID 25 (Y): H 8.491 8.491 8.587 -0.096 RESID 26 (P): HA 3.588 3.588 4.398 -0.810 RESID 26 (P): C 172.404 172.404 174.811 -2.407 RESID 26 (P): CA 62.435 62.435 62.049 0.386 RESID 26 (P): CB 30.815 30.815 32.938 -2.123 RESID 27 (T): N 106.959 106.959 115.612 -8.653 RESID 27 (T): HA 3.892 3.892 4.497 -0.605 RESID 27 (T): C 172.016 172.016 174.312 -2.296 RESID 27 (T): CA 60.004 60.004 60.856 -0.852 RESID 27 (T): CB 69.546 69.546 71.599 -2.053 RESID 27 (T): H 6.124 6.124 7.957 -1.833 RESID 28 (E): N 122.315 122.315 122.841 -0.526 RESID 28 (E): C 174.617 174.617 176.347 -1.730 RESID 28 (E): CA 62.740 62.740 57.226 5.514 RESID 28 (E): CB 28.441 28.441 29.556 -1.115 RESID 28 (E): H 10.237 10.237 8.807 1.430 RESID 29 (A): N 119.826 119.826 119.455 0.371 RESID 29 (A): HA 4.820 4.820 4.445 0.375 RESID 29 (A): C 175.465 175.465 175.272 0.193 RESID 29 (A): CA 52.585 52.585 52.569 0.016 RESID 29 (A): CB 22.223 22.223 20.252 1.971 RESID 29 (A): H 8.934 8.934 7.336 1.598 RESID 30 (V): N 109.492 109.492 119.261 -9.769 RESID 30 (V): HA 4.793 4.793 4.308 0.485 RESID 30 (V): C 175.765 175.765 174.092 1.673 RESID 30 (V): CA 58.590 58.590 60.428 -1.837 RESID 30 (V): CB 35.927 35.927 33.663 2.264 RESID 30 (V): H 7.409 7.409 7.783 -0.374 RESID 31 (F): N 124.493 124.493 125.728 -1.235 RESID 31 (F): HA 4.250 4.250 4.297 -0.047 RESID 31 (F): C 173.267 173.267 175.747 -2.480 RESID 31 (F): CA 59.713 59.713 60.321 -0.608 RESID 31 (F): CB 39.198 39.198 39.189 0.009 RESID 31 (F): H 9.269 9.269 8.524 0.745 RESID 32 (G): N 111.549 111.549 107.608 3.941 RESID 32 (G): C 171.892 171.892 172.338 -0.446 RESID 32 (G): CA 42.889 42.889 45.519 -2.630 RESID 32 (G): H 9.239 9.239 8.014 1.225 RESID 33 (V): N 112.436 112.436 114.723 -2.287 RESID 33 (V): HA 5.368 5.368 5.369 -0.001 RESID 33 (V): C 173.984 173.984 174.302 -0.318 RESID 33 (V): CA 58.888 58.888 58.710 0.178 RESID 33 (V): CB 34.559 34.559 35.164 -0.605 RESID 33 (V): H 8.642 8.642 8.772 -0.130 RESID 34 (G): N 106.139 106.139 105.748 0.391 RESID 34 (G): C 169.405 169.405 171.902 -2.497 RESID 34 (G): CA 46.446 46.446 44.763 1.683 RESID 34 (G): H 8.770 8.770 8.773 -0.003 RESID 35 (C): N 111.171 111.171 115.355 -4.184 RESID 35 (C): HA 4.732 4.732 4.826 -0.094 RESID 35 (C): C 169.522 169.522 172.816 -3.294 RESID 35 (C): CA 55.449 55.449 56.694 -1.245 RESID 35 (C): CB 31.276 31.276 30.457 0.819 RESID 35 (C): H 6.970 6.970 8.458 -1.488 RESID 36 (D): N 122.294 122.294 121.795 0.499 RESID 36 (D): C 173.912 173.912 175.313 -1.401 RESID 36 (D): CA 51.711 51.711 51.769 -0.058 RESID 36 (D): CB 42.608 42.608 40.319 2.289 RESID 36 (D): H 8.649 8.649 8.400 0.249 RESID 37 (P): HA 4.448 4.448 4.144 0.303 RESID 37 (P): C 175.124 175.124 176.784 -1.660 RESID 37 (P): CA 64.167 64.167 64.967 -0.800 RESID 37 (P): CB 32.747 32.747 32.152 0.595 RESID 38 (D): N 115.438 115.438 117.530 -2.092 RESID 38 (D): HA 4.875 4.875 4.645 0.230 RESID 38 (D): C 174.513 174.513 174.958 -0.445 RESID 38 (D): CA 54.803 54.803 53.880 0.923 RESID 38 (D): CB 41.797 41.797 38.756 3.041 RESID 38 (D): H 8.264 8.264 8.763 -0.499 RESID 39 (S): N 116.126 116.126 114.678 1.448 RESID 39 (S): HA 4.644 4.644 4.591 0.053 RESID 39 (S): C 171.643 171.643 174.968 -3.325 RESID 39 (S): CA 55.128 55.128 57.528 -2.400 RESID 39 (S): CB 62.124 62.124 66.309 -4.185 RESID 39 (S): H 7.183 7.183 7.889 -0.706 RESID 40 (E): N 133.762 133.762 125.385 8.377 RESID 40 (E): C 176.461 176.461 177.935 -1.474 RESID 40 (E): CA 59.315 59.315 58.989 0.327 RESID 40 (E): CB 28.593 28.593 29.604 -1.011 RESID 40 (E): H 8.418 8.418 8.710 -0.292 RESID 41 (T): N 115.160 115.160 114.470 0.690 RESID 41 (T): HA 3.485 3.485 4.021 -0.536 RESID 41 (T): C 174.834 174.834 175.806 -0.972 RESID 41 (T): CA 66.112 66.112 66.360 -0.248 RESID 41 (T): CB 68.691 68.691 68.420 0.271 RESID 41 (T): H 7.809 7.809 8.087 -0.278 RESID 42 (A): N 127.352 127.352 123.767 3.585 RESID 42 (A): HA 3.811 3.811 3.963 -0.152 RESID 42 (A): C 177.238 177.238 178.854 -1.616 RESID 42 (A): CA 55.584 55.584 55.507 0.077 RESID 42 (A): CB 19.041 19.041 18.130 0.911 RESID 42 (A): H 8.513 8.513 7.469 1.044 RESID 43 (V): N 119.488 119.488 118.640 0.848 RESID 43 (V): HA 3.947 3.947 3.552 0.395 RESID 43 (V): C 177.114 177.114 177.522 -0.408 RESID 43 (V): CA 66.748 66.748 66.016 0.732 RESID 43 (V): CB 30.928 30.928 31.945 -1.017 RESID 43 (V): H 8.072 8.072 7.625 0.447 RESID 44 (M): N 119.188 119.188 118.167 1.021 RESID 44 (M): HA 4.343 4.343 4.053 0.290 RESID 44 (M): C 179.321 179.321 178.414 0.907 RESID 44 (M): CA 57.535 57.535 59.430 -1.895 RESID 44 (M): CB 29.601 29.601 32.660 -3.059 RESID 44 (M): H 8.632 8.632 7.971 0.661 RESID 45 (R): N 123.343 123.343 119.799 3.544 RESID 45 (R): HA 4.085 4.085 4.060 0.025 RESID 45 (R): C 178.077 178.077 178.572 -0.495 RESID 45 (R): CA 59.984 59.984 59.117 0.867 RESID 45 (R): CB 29.426 29.426 29.629 -0.203 RESID 45 (R): H 7.895 7.895 8.518 -0.623 RESID 46 (L): N 126.501 126.501 120.859 5.642 RESID 46 (L): HA 3.878 3.878 4.060 -0.182 RESID 46 (L): C 176.844 176.844 179.071 -2.227 RESID 46 (L): CA 59.415 59.415 57.545 1.870 RESID 46 (L): CB 41.523 41.523 42.126 -0.603 RESID 46 (L): H 8.337 8.337 7.762 0.575 RESID 47 (L): N 121.230 121.230 118.368 2.862 RESID 47 (L): HA 3.872 3.872 3.922 -0.050 RESID 47 (L): C 178.703 178.703 178.760 -0.057 RESID 47 (L): CA 58.419 58.419 57.718 0.701 RESID 47 (L): CB 39.694 39.694 41.543 -1.849 RESID 47 (L): H 9.058 9.058 7.982 1.076 RESID 48 (E): N 121.525 121.525 119.886 1.639 RESID 48 (E): HA 4.068 4.068 4.067 0.001 RESID 48 (E): C 178.367 178.367 178.258 0.109 RESID 48 (E): CA 59.087 59.087 59.013 0.074 RESID 48 (E): CB 29.436 29.436 29.952 -0.516 RESID 48 (E): H 8.227 8.227 7.907 0.320 RESID 49 (L): N 123.333 123.333 116.257 7.076 RESID 49 (L): HA 4.116 4.116 4.385 -0.269 RESID 49 (L): C 177.466 177.466 178.888 -1.422 RESID 49 (L): CA 57.929 57.929 57.206 0.723 RESID 49 (L): CB 42.643 42.643 42.070 0.573 RESID 49 (L): H 7.939 7.939 7.735 0.204 RESID 50 (K): N 114.639 114.639 117.314 -2.675 RESID 50 (K): HA 4.051 4.051 4.176 -0.125 RESID 50 (K): C 173.967 173.967 176.810 -2.843 RESID 50 (K): CA 55.960 55.960 56.957 -0.997 RESID 50 (K): CB 31.615 31.615 32.794 -1.179 RESID 50 (K): H 7.746 7.746 8.197 -0.451 RESID 51 (Q): N 120.082 120.082 115.548 4.534 RESID 51 (Q): HA 4.579 4.579 3.997 0.582 RESID 51 (Q): C 173.267 173.267 175.580 -2.313 RESID 51 (Q): CA 56.828 56.828 57.223 -0.395 RESID 51 (Q): CB 26.439 26.439 27.216 -0.777 RESID 51 (Q): H 8.057 8.057 7.899 0.158 RESID 52 (R): N 123.269 123.269 118.826 4.443 RESID 52 (R): HA 4.951 4.951 4.397 0.554 RESID 52 (R): C 172.109 172.109 174.750 -2.641 RESID 52 (R): CA 52.358 52.358 56.810 -4.452 RESID 52 (R): CB 34.449 34.449 29.821 4.628 RESID 52 (R): H 8.146 8.146 8.393 -0.247 RESID 53 (P): HA 3.942 3.942 4.473 -0.531 RESID 53 (P): C 177.456 177.456 177.645 -0.189 RESID 53 (P): CA 62.416 62.416 64.792 -2.376 RESID 53 (P): CB 32.547 32.547 31.445 1.102 RESID 54 (V): N 125.681 125.681 119.182 6.499 RESID 54 (V): HA 4.732 4.732 3.657 1.075 RESID 54 (V): C 174.627 174.627 176.969 -2.342 RESID 54 (V): CA 63.252 63.252 66.200 -2.948 RESID 54 (V): CB 32.246 32.246 32.181 0.064 RESID 54 (V): H 8.871 8.871 7.975 0.896 RESID 55 (D): N 117.827 117.827 116.937 0.890 RESID 55 (D): HA 4.257 4.257 4.674 -0.417 RESID 55 (D): C 176.255 176.255 178.384 -2.129 RESID 55 (D): CA 55.477 55.477 56.254 -0.777 RESID 55 (D): CB 41.176 41.176 40.980 0.196 RESID 55 (D): H 8.063 8.063 7.753 0.310 RESID 56 (K): N 119.330 119.330 118.265 1.065 RESID 56 (K): HA 4.261 4.261 4.101 0.160 RESID 56 (K): C 176.149 176.149 177.001 -0.852 RESID 56 (K): CA 59.494 59.494 57.261 2.233 RESID 56 (K): CB 32.755 32.755 33.139 -0.384 RESID 56 (K): H 7.071 7.071 7.979 -0.908 RESID 57 (G): N 107.729 107.729 108.045 -0.316 RESID 57 (G): C 170.742 170.742 174.403 -3.661 RESID 57 (G): CA 43.946 43.946 44.692 -0.746 RESID 57 (G): H 7.078 7.078 8.158 -1.080 RESID 58 (L): N 121.988 121.988 120.525 1.463 RESID 58 (L): HA 4.798 4.798 4.695 0.103 RESID 58 (L): C 173.446 173.446 176.220 -2.774 RESID 58 (L): CA 53.591 53.591 55.530 -1.939 RESID 58 (L): CB 47.742 47.742 42.457 5.285 RESID 58 (L): H 8.558 8.558 7.987 0.571 RESID 59 (I): N 121.051 121.051 118.225 2.826 RESID 59 (I): HA 4.754 4.754 4.587 0.167 RESID 59 (I): C 175.134 175.134 175.473 -0.339 RESID 59 (I): CA 59.809 59.809 60.373 -0.564 RESID 59 (I): CB 33.350 33.350 39.058 -5.708 RESID 59 (I): H 7.588 7.588 7.941 -0.353 RESID 60 (L): N 123.383 123.383 125.867 -2.484 RESID 60 (L): HA 5.149 5.149 4.707 0.442 RESID 60 (L): C 173.283 173.283 175.138 -1.855 RESID 60 (L): CA 53.068 53.068 53.591 -0.523 RESID 60 (L): CB 44.011 44.011 44.688 -0.677 RESID 60 (L): H 8.085 8.085 8.039 0.046 RESID 61 (I): N 124.485 124.485 121.976 2.509 RESID 61 (I): HA 5.325 5.325 5.239 0.086 RESID 61 (I): C 171.260 171.260 173.829 -2.569 RESID 61 (I): CA 58.623 58.623 58.572 0.051 RESID 61 (I): CB 43.049 43.049 41.738 1.311 RESID 61 (I): H 9.220 9.220 8.348 0.872 RESID 62 (A): N 125.122 125.122 130.090 -4.968 RESID 62 (A): HA 5.169 5.169 4.813 0.356 RESID 62 (A): C 174.244 174.244 175.460 -1.216 RESID 62 (A): CA 50.801 50.801 50.325 0.475 RESID 62 (A): CB 24.610 24.610 21.799 2.811 RESID 62 (A): H 8.150 8.150 8.858 -0.708 RESID 63 (A): N 118.365 118.365 121.184 -2.819 RESID 63 (A): HA 4.133 4.133 4.851 -0.718 RESID 63 (A): C 175.974 175.974 176.701 -0.727 RESID 63 (A): CA 52.642 52.642 52.005 0.637 RESID 63 (A): CB 21.447 21.447 20.272 1.175 RESID 63 (A): H 7.854 7.854 8.461 -0.607 RESID 64 (N): N 109.697 109.697 115.315 -5.618 RESID 64 (N): HA 4.410 4.410 4.771 -0.360 RESID 64 (N): C 172.472 172.472 175.670 -3.198 RESID 64 (N): CA 52.031 52.031 52.206 -0.175 RESID 64 (N): CB 39.882 39.882 40.678 -0.796 RESID 64 (N): H 7.219 7.219 7.739 -0.520 RESID 65 (Y): N 122.161 122.161 121.978 0.183 RESID 65 (Y): HA 3.796 3.796 4.259 -0.463 RESID 65 (Y): C 175.528 175.528 177.427 -1.899 RESID 65 (Y): CA 60.665 60.665 61.657 -0.992 RESID 65 (Y): CB 39.017 39.017 38.244 0.773 RESID 65 (Y): H 9.144 9.144 8.679 0.465 RESID 66 (E): N 119.993 119.993 119.366 0.627 RESID 66 (E): HA 3.550 3.550 4.000 -0.450 RESID 66 (E): C 177.870 177.870 177.842 0.028 RESID 66 (E): CA 60.267 60.267 59.253 1.014 RESID 66 (E): CB 28.180 28.180 28.437 -0.257 RESID 66 (E): H 8.524 8.524 8.901 -0.377 RESID 67 (Q): N 116.225 116.225 115.958 0.267 RESID 67 (Q): HA 3.968 3.968 4.370 -0.402 RESID 67 (Q): C 175.787 175.787 176.831 -1.044 RESID 67 (Q): CA 58.235 58.235 56.770 1.465 RESID 67 (Q): CB 29.709 29.709 29.148 0.561 RESID 67 (Q): H 7.584 7.584 7.626 -0.042 RESID 68 (L): N 116.389 116.389 120.566 -4.177 RESID 68 (L): HA 4.039 4.039 4.359 -0.320 RESID 68 (L): C 175.857 175.857 178.527 -2.670 RESID 68 (L): CA 55.366 55.366 56.071 -0.705 RESID 68 (L): CB 43.215 43.215 41.955 1.260 RESID 68 (L): H 7.078 7.078 8.306 -1.228 RESID 69 (K): N 120.060 120.060 120.216 -0.156 RESID 69 (K): C 172.917 172.917 175.615 -2.698 RESID 69 (K): CA 60.864 60.864 59.780 1.084 RESID 69 (K): CB 30.362 30.362 31.261 -0.899 RESID 69 (K): H 7.033 7.033 7.869 -0.836 RESID 70 (P): HA 4.057 4.057 4.488 -0.431 RESID 70 (P): C 175.731 175.731 176.082 -0.351 RESID 70 (P): CA 64.923 64.923 63.355 1.568 RESID 70 (P): CB 31.155 31.155 32.351 -1.196 RESID 71 (Y): N 113.647 113.647 119.656 -6.009 RESID 71 (Y): HA 3.981 3.981 4.457 -0.476 RESID 71 (Y): C 173.808 173.808 174.115 -0.307 RESID 71 (Y): CA 58.761 58.761 59.627 -0.866 RESID 71 (Y): CB 39.992 39.992 39.503 0.489 RESID 71 (Y): H 7.980 7.980 7.639 0.341 RESID 72 (I): N 111.832 111.832 116.282 -4.450 RESID 72 (I): HA 4.841 4.841 4.207 0.634 RESID 72 (I): C 171.643 171.643 175.416 -3.773 RESID 72 (I): CA 59.436 59.436 59.515 -0.079 RESID 72 (I): CB 42.196 42.196 40.901 1.295 RESID 72 (I): H 7.229 7.229 7.253 -0.024 RESID 73 (D): N 120.903 120.903 121.066 -0.163 RESID 73 (D): HA 4.941 4.941 4.427 0.514 RESID 73 (D): C 173.021 173.021 176.136 -3.115 RESID 73 (D): CA 52.141 52.141 55.885 -3.744 RESID 73 (D): CB 41.300 41.300 40.942 0.358 RESID 73 (D): H 8.401 8.401 8.854 -0.453 RESID 74 (D): N 123.004 123.004 115.094 7.910 RESID 74 (D): HA 4.879 4.879 4.373 0.506 RESID 74 (D): C 178.709 178.709 175.703 3.006 RESID 74 (D): CA 52.365 52.365 54.996 -2.631 RESID 74 (D): CB 41.747 41.747 40.173 1.574 RESID 74 (D): H 8.182 8.182 8.436 -0.254 RESID 75 (T): N 113.964 113.964 111.722 2.242 RESID 75 (T): HA 3.906 3.906 4.350 -0.444 RESID 75 (T): C 174.512 174.512 175.549 -1.037 RESID 75 (T): CA 65.218 65.218 63.195 2.023 RESID 75 (T): CB 69.754 69.754 68.948 0.806 RESID 75 (T): H 8.637 8.637 7.834 0.803 RESID 76 (M): N 120.492 120.492 118.346 2.146 RESID 76 (M): HA 4.557 4.557 4.558 -0.001 RESID 76 (M): C 174.751 174.751 175.778 -1.027 RESID 76 (M): CA 56.146 56.146 55.633 0.513 RESID 76 (M): CB 29.031 29.031 32.679 -3.648 RESID 76 (M): H 8.885 8.885 7.886 0.999 RESID 77 (L): N 123.094 123.094 122.792 0.302 RESID 77 (L): HA 4.526 4.526 4.295 0.231 RESID 77 (L): C 176.658 176.658 175.887 0.771 RESID 77 (L): CA 55.023 55.023 55.941 -0.917 RESID 77 (L): CB 42.544 42.544 42.361 0.183 RESID 77 (L): H 7.255 7.255 7.671 -0.416 RESID 78 (T): N 115.997 115.997 117.707 -1.710 RESID 78 (T): HA 4.448 4.448 4.457 -0.009 RESID 78 (T): C 174.164 174.164 174.443 -0.279 RESID 78 (T): CA 60.000 60.000 59.921 0.079 RESID 78 (T): CB 71.404 71.404 71.312 0.092 RESID 78 (T): H 9.051 9.051 7.588 1.463 RESID 79 (D): N 122.460 122.460 122.909 -0.449 RESID 79 (D): HA 4.196 4.196 4.387 -0.191 RESID 79 (D): C 177.459 177.459 178.089 -0.630 RESID 79 (D): CA 58.036 58.036 57.290 0.746 RESID 79 (D): CB 39.497 39.497 40.579 -1.082 RESID 79 (D): H 8.851 8.851 8.786 0.065 RESID 80 (V): N 120.745 120.745 119.918 0.827 RESID 80 (V): HA 3.729 3.729 3.778 -0.049 RESID 80 (V): C 177.490 177.490 177.300 0.190 RESID 80 (V): CA 65.525 65.525 65.566 -0.041 RESID 80 (V): CB 31.835 31.835 31.982 -0.147 RESID 80 (V): H 7.901 7.901 7.418 0.483 RESID 81 (Q): N 122.889 122.889 118.925 3.964 RESID 81 (Q): HA 3.883 3.883 4.084 -0.201 RESID 81 (Q): C 178.087 178.087 177.856 0.231 RESID 81 (Q): CA 58.704 58.704 59.403 -0.699 RESID 81 (Q): CB 28.913 28.913 27.953 0.960 RESID 81 (Q): H 7.496 7.496 7.720 -0.224 RESID 82 (R): N 120.341 120.341 118.419 1.922 RESID 82 (R): HA 3.386 3.386 4.061 -0.675 RESID 82 (R): C 175.551 175.551 178.761 -3.210 RESID 82 (R): CA 60.338 60.338 58.633 1.705 RESID 82 (R): CB 29.903 29.903 28.823 1.080 RESID 82 (R): H 8.353 8.353 7.481 0.872 RESID 83 (E): N 119.915 119.915 120.339 -0.424 RESID 83 (E): HA 4.100 4.100 4.121 -0.021 RESID 83 (E): C 178.015 178.015 178.991 -0.976 RESID 83 (E): CA 59.418 59.418 59.785 -0.367 RESID 83 (E): CB 29.038 29.038 29.472 -0.434 RESID 83 (E): H 8.048 8.048 8.252 -0.204 RESID 84 (T): N 117.730 117.730 116.982 0.748 RESID 84 (T): HA 3.716 3.716 4.051 -0.335 RESID 84 (T): C 174.492 174.492 176.890 -2.398 RESID 84 (T): CA 66.232 66.232 67.118 -0.886 RESID 84 (T): CB 68.511 68.511 68.906 -0.395 RESID 84 (T): H 7.671 7.671 8.410 -0.739 RESID 85 (I): N 124.588 124.588 121.610 2.978 RESID 85 (I): HA 2.742 2.742 3.891 -1.149 RESID 85 (I): C 175.612 175.612 176.366 -0.754 RESID 85 (I): CA 63.623 63.623 64.373 -0.750 RESID 85 (I): CB 38.017 38.017 38.305 -0.288 RESID 85 (I): H 6.983 6.983 8.288 -1.305 RESID 86 (F): N 116.293 116.293 118.799 -2.506 RESID 86 (F): HA 4.204 4.204 4.443 -0.239 RESID 86 (F): C 177.062 177.062 176.819 0.243 RESID 86 (F): CA 59.315 59.315 60.406 -1.091 RESID 86 (F): CB 36.873 36.873 40.040 -3.167 RESID 86 (F): H 8.145 8.145 8.309 -0.164 RESID 87 (S): N 114.633 114.633 112.783 1.850 RESID 87 (S): HA 4.390 4.390 4.410 -0.020 RESID 87 (S): C 174.046 174.046 174.642 -0.596 RESID 87 (S): CA 60.671 60.671 59.740 0.931 RESID 87 (S): CB 63.237 63.237 63.956 -0.719 RESID 87 (S): H 7.833 7.833 8.546 -0.713 RESID 88 (R): N 121.555 121.555 121.465 0.090 RESID 88 (R): HA 4.465 4.465 4.565 -0.100 RESID 88 (R): C 173.240 173.240 174.784 -1.544 RESID 88 (R): CA 55.084 55.084 55.035 0.049 RESID 88 (R): CB 30.441 30.441 30.275 0.166 RESID 88 (R): H 7.616 7.616 7.448 0.168 RESID 89 (W): N 120.876 120.876 123.282 -2.406 RESID 89 (W): HA 5.433 5.433 4.352 1.081 RESID 89 (W): C 173.605 173.605 174.748 -1.143 RESID 89 (W): CA 51.065 51.065 57.634 -6.569 RESID 89 (W): CB 33.355 33.355 27.990 5.365 RESID 89 (W): H 7.608 7.608 8.481 -0.873 RESID 90 (P): HA 4.485 4.485 4.330 0.155 RESID 90 (P): C 175.311 175.311 176.172 -0.861 RESID 90 (P): CA 61.694 61.694 64.249 -2.555 RESID 90 (P): CB 34.413 34.413 32.573 1.840 RESID 91 (G): N 114.281 114.281 105.166 9.115 RESID 91 (G): C 171.114 171.114 172.744 -1.630 RESID 91 (G): CA 46.487 46.487 44.908 1.579 RESID 91 (G): H 9.473 9.473 8.080 1.393 RESID 92 (P): HA 4.527 4.527 4.606 -0.079 RESID 92 (P): C 173.803 173.803 175.583 -1.780 RESID 92 (P): CA 63.037 63.037 63.230 -0.193 RESID 92 (P): CB 29.092 29.092 32.636 -3.544 RESID 93 (V): N 125.784 125.784 116.761 9.023 RESID 93 (V): HA 4.258 4.258 4.250 0.008 RESID 93 (V): C 171.889 171.889 173.904 -2.015 RESID 93 (V): CA 62.170 62.170 59.720 2.450 RESID 93 (V): CB 34.234 34.234 34.554 -0.320 RESID 93 (V): H 8.807 8.807 7.325 1.482 RESID 94 (T): N 129.210 129.210 122.408 6.802 RESID 94 (T): HA 4.978 4.978 4.427 0.551 RESID 94 (T): C 171.973 171.973 173.360 -1.387 RESID 94 (T): CA 60.880 60.880 62.611 -1.731 RESID 94 (T): CB 69.782 69.782 70.032 -0.250 RESID 94 (T): H 8.902 8.902 8.431 0.471 RESID 95 (F): N 125.763 125.763 122.306 3.457 RESID 95 (F): HA 5.570 5.570 5.025 0.545 RESID 95 (F): C 174.118 174.118 174.572 -0.454 RESID 95 (F): CA 56.558 56.558 56.512 0.046 RESID 95 (F): CB 44.415 44.415 43.166 1.248 RESID 95 (F): H 9.750 9.750 8.192 1.558 RESID 96 (V): N 122.662 122.662 120.911 1.751 RESID 96 (V): HA 4.527 4.527 4.504 0.023 RESID 96 (V): C 174.794 174.794 175.179 -0.385 RESID 96 (V): CA 62.134 62.134 61.878 0.256 RESID 96 (V): CB 32.127 32.127 31.837 0.290 RESID 96 (V): H 8.896 8.896 8.449 0.447 RESID 97 (F): N 132.248 132.248 127.555 4.693 RESID 97 (F): HA 4.857 4.857 4.965 -0.108 RESID 97 (F): C 171.456 171.456 174.192 -2.736 RESID 97 (F): CA 55.502 55.502 55.937 -0.435 RESID 97 (F): CB 42.120 42.120 40.745 1.375 RESID 97 (F): H 9.319 9.319 8.784 0.535 RESID 98 (P): HA 3.884 3.884 4.815 -0.931 RESID 98 (P): C 172.793 172.793 176.006 -3.213 RESID 98 (P): CA 63.497 63.497 62.419 1.078 RESID 98 (P): CB 32.208 32.208 30.469 1.739 RESID 99 (A): N 126.126 126.126 128.445 -2.319 RESID 99 (A): HA 5.181 5.181 4.363 0.818 RESID 99 (A): C 173.850 173.850 175.996 -2.146 RESID 99 (A): CA 48.477 48.477 50.304 -1.827 RESID 99 (A): CB 20.123 20.123 18.620 1.503 RESID 99 (A): H 8.243 8.243 7.705 0.538 RESID 100 (P): C 175.808 175.808 175.768 0.040 RESID 100 (P): CA 61.719 61.719 62.672 -0.953 RESID 100 (P): CB 33.022 33.022 32.489 0.533 RESID 101 (A): N 123.863 123.863 126.412 -2.549 RESID 101 (A): HA 4.009 4.009 4.530 -0.521 RESID 101 (A): C 176.502 176.502 178.243 -1.741 RESID 101 (A): CA 54.332 54.332 51.810 2.522 RESID 101 (A): CB 18.247 18.247 19.377 -1.130 RESID 101 (A): H 8.817 8.817 8.250 0.567 RESID 102 (T): N 135.451 135.451 113.778 21.673 RESID 102 (T): HA 3.883 3.883 4.076 -0.193 RESID 102 (T): C 174.834 174.834 175.055 -0.221 RESID 102 (T): CA 61.910 61.910 64.581 -2.671 RESID 102 (T): CB 68.732 68.732 69.052 -0.320 RESID 102 (T): H 6.937 6.937 8.430 -1.493 RESID 103 (T): N 125.315 125.315 112.038 13.277 RESID 103 (T): HA 4.283 4.283 4.379 -0.096 RESID 103 (T): C 170.368 170.368 171.995 -1.627 RESID 103 (T): CA 62.058 62.058 62.187 -0.129 RESID 103 (T): CB 68.276 68.276 68.198 0.078 RESID 103 (T): H 7.700 7.700 7.565 0.135 RESID 104 (P): C 176.665 176.665 175.994 0.671 RESID 104 (P): CA 62.856 62.856 62.246 0.610 RESID 104 (P): CB 30.340 30.340 31.177 -0.837 RESID 105 (R): N 123.437 123.437 114.943 8.494 RESID 105 (R): HA 4.698 4.698 4.323 0.375 RESID 105 (R): C 177.178 177.178 175.963 1.215 RESID 105 (R): CA 55.813 55.813 56.191 -0.378 RESID 105 (R): CB 30.248 30.248 31.410 -1.162 RESID 105 (R): H 8.871 8.871 7.666 1.205 RESID 106 (W): N 115.137 115.137 120.103 -4.966 RESID 106 (W): HA 4.473 4.473 4.596 -0.123 RESID 106 (W): C 173.869 173.869 176.990 -3.121 RESID 106 (W): CA 58.917 58.917 58.373 0.544 RESID 106 (W): CB 25.124 25.124 28.008 -2.884 RESID 106 (W): H 6.556 6.556 7.304 -0.748 RESID 107 (L): N 119.252 119.252 116.400 2.852 RESID 107 (L): HA 4.663 4.663 4.438 0.225 RESID 107 (L): C 175.213 175.213 177.376 -2.163 RESID 107 (L): CA 53.023 53.023 57.469 -4.446 RESID 107 (L): CB 45.941 45.941 40.507 5.434 RESID 107 (L): H 7.048 7.048 7.469 -0.421 RESID 108 (T): N 106.849 106.849 108.651 -1.802 RESID 108 (T): HA 4.240 4.240 4.515 -0.275 RESID 108 (T): C 178.353 178.353 175.364 2.989 RESID 108 (T): CA 63.325 63.325 62.756 0.569 RESID 108 (T): CB 69.149 69.149 72.219 -3.070 RESID 108 (T): H 7.240 7.240 7.562 -0.322 RESID 109 (G): N 113.488 113.488 110.533 2.955 RESID 109 (G): C 174.689 174.689 175.076 -0.387 RESID 109 (G): CA 46.182 46.182 47.098 -0.916 RESID 109 (G): H 8.415 8.415 8.099 0.316 RESID 110 (R): N 124.617 124.617 118.478 6.139 RESID 110 (R): HA 4.258 4.258 4.485 -0.227 RESID 110 (R): C 173.194 173.194 176.235 -3.041 RESID 110 (R): CA 56.244 56.244 56.988 -0.744 RESID 110 (R): CB 29.134 29.134 30.889 -1.755 RESID 110 (R): H 8.609 8.609 8.065 0.544 RESID 111 (F): N 122.359 122.359 116.146 6.213 RESID 111 (F): HA 4.569 4.569 4.511 0.058 RESID 111 (F): C 173.290 173.290 173.648 -0.358 RESID 111 (F): CA 57.377 57.377 58.079 -0.702 RESID 111 (F): CB 40.943 40.943 40.217 0.726 RESID 111 (F): H 7.214 7.214 7.955 -0.741 RESID 112 (D): N 123.218 123.218 120.226 2.992 RESID 112 (D): HA 5.128 5.128 4.696 0.432 RESID 112 (D): C 173.995 173.995 173.864 0.131 RESID 112 (D): CA 52.968 52.968 54.678 -1.710 RESID 112 (D): CB 39.898 39.898 40.719 -0.821 RESID 112 (D): H 8.633 8.633 8.572 0.061 RESID 113 (S): N 113.789 113.789 115.728 -1.939 RESID 113 (S): HA 5.201 5.201 5.269 -0.068 RESID 113 (S): C 170.482 170.482 173.068 -2.586 RESID 113 (S): CA 56.655 56.655 57.946 -1.290 RESID 113 (S): CB 66.545 66.545 65.478 1.067 RESID 113 (S): H 7.334 7.334 7.873 -0.539 RESID 114 (L): N 123.585 123.585 124.675 -1.090 RESID 114 (L): HA 4.607 4.607 4.728 -0.121 RESID 114 (L): C 172.006 172.006 175.831 -3.825 RESID 114 (L): CA 54.393 54.393 53.982 0.411 RESID 114 (L): CB 47.897 47.897 45.886 2.011 RESID 114 (L): H 9.596 9.596 9.188 0.408 RESID 115 (A): N 134.098 134.098 127.098 7.000 RESID 115 (A): HA 5.040 5.040 4.701 0.339 RESID 115 (A): C 174.244 174.244 176.173 -1.929 RESID 115 (A): CA 50.771 50.771 52.388 -1.617 RESID 115 (A): CB 20.440 20.440 19.151 1.289 RESID 115 (A): H 8.710 8.710 8.941 -0.231 RESID 116 (V): N 114.917 114.917 125.310 -10.393 RESID 116 (V): HA 5.804 5.804 5.104 0.700 RESID 116 (V): C 173.384 173.384 173.609 -0.225 RESID 116 (V): CA 58.466 58.466 60.306 -1.840 RESID 116 (V): CB 35.919 35.919 36.871 -0.952 RESID 116 (V): H 9.200 9.200 8.739 0.461 RESID 117 (R): N 123.415 123.415 123.246 0.169 RESID 117 (R): HA 4.957 4.957 4.935 0.022 RESID 117 (R): C 171.643 171.643 173.685 -2.042 RESID 117 (R): CA 57.332 57.332 54.832 2.500 RESID 117 (R): CB 37.434 37.434 33.346 4.088 RESID 117 (R): H 8.914 8.914 8.901 0.013 RESID 118 (V): HA 3.768 3.768 5.204 -1.436 RESID 118 (V): C 172.451 172.451 174.742 -2.291 RESID 118 (V): CA 60.850 60.850 60.822 0.028 RESID 118 (V): CB 30.634 30.634 34.904 -4.269 RESID 119 (T): N 119.817 119.817 118.497 1.320 RESID 119 (T): HA 4.445 4.445 4.808 -0.363 RESID 119 (T): C 169.695 169.695 172.364 -2.669 RESID 119 (T): CA 60.303 60.303 60.065 0.238 RESID 119 (T): CB 69.547 69.547 71.364 -1.817 RESID 119 (T): H 7.220 7.220 8.561 -1.341 RESID 120 (D): N 123.103 123.103 123.623 -0.520 RESID 120 (D): HA 4.430 4.430 4.956 -0.526 RESID 120 (D): C 176.222 176.222 174.191 2.031 RESID 120 (D): CA 51.852 51.852 54.440 -2.588 RESID 120 (D): CB 41.222 41.222 40.762 0.460 RESID 120 (D): H 8.543 8.543 8.754 -0.211 RESID 121 (H): N 130.229 130.229 119.220 11.009 RESID 121 (H): C 173.663 173.663 173.321 0.342 RESID 121 (H): CA 56.695 56.695 56.389 0.306 RESID 121 (H): CB 31.574 31.574 30.096 1.478 RESID 121 (H): H 8.748 8.748 8.334 0.414 RESID 122 (P): HA 3.819 3.819 4.526 -0.707 RESID 122 (P): C 173.058 173.058 177.349 -4.291 RESID 122 (P): CA 65.226 65.226 61.813 3.413 RESID 122 (P): CB 32.133 32.133 32.807 -0.674 RESID 123 (L): N 123.630 123.630 120.079 3.551 RESID 123 (L): HA 4.275 4.275 4.173 0.102 RESID 123 (L): C 176.924 176.924 178.511 -1.587 RESID 123 (L): CA 57.006 57.006 55.509 1.497 RESID 123 (L): CB 42.237 42.237 41.798 0.439 RESID 123 (L): H 8.740 8.740 8.422 0.318 RESID 124 (V): N 121.948 121.948 118.667 3.281 RESID 124 (V): HA 3.185 3.185 3.677 -0.492 RESID 124 (V): C 176.687 176.687 177.511 -0.824 RESID 124 (V): CA 66.715 66.715 65.837 0.878 RESID 124 (V): CB 31.223 31.223 31.653 -0.430 RESID 124 (V): H 7.485 7.485 7.746 -0.261 RESID 125 (V): N 120.958 120.958 118.144 2.814 RESID 125 (V): HA 3.130 3.130 3.635 -0.505 RESID 125 (V): C 175.870 175.870 177.092 -1.222 RESID 125 (V): CA 67.653 67.653 66.644 1.008 RESID 125 (V): CB 31.800 31.800 30.431 1.369 RESID 125 (V): H 8.539 8.539 7.355 1.184 RESID 126 (A): N 121.912 121.912 122.037 -0.125 RESID 126 (A): HA 3.986 3.986 3.927 0.059 RESID 126 (A): C 179.476 179.476 179.772 -0.296 RESID 126 (A): CA 55.299 55.299 54.997 0.302 RESID 126 (A): CB 18.011 18.011 18.066 -0.055 RESID 126 (A): H 7.445 7.445 8.221 -0.776 RESID 127 (L): N 123.493 123.493 119.461 4.032 RESID 127 (L): HA 3.956 3.956 4.214 -0.258 RESID 127 (L): C 176.544 176.544 178.747 -2.203 RESID 127 (L): CA 58.538 58.538 57.205 1.333 RESID 127 (L): CB 42.361 42.361 41.858 0.503 RESID 127 (L): H 8.669 8.669 7.825 0.844 RESID 128 (C): N 118.765 118.765 118.255 0.510 RESID 128 (C): HA 4.196 4.196 4.338 -0.142 RESID 128 (C): C 177.798 177.798 177.124 0.674 RESID 128 (C): CA 65.208 65.208 63.635 1.573 RESID 128 (C): CB 26.945 26.945 27.562 -0.617 RESID 128 (C): H 9.001 9.001 8.854 0.147 RESID 129 (Q): N 122.609 122.609 120.371 2.238 RESID 129 (Q): HA 3.804 3.804 3.987 -0.183 RESID 129 (Q): C 176.678 176.678 177.843 -1.165 RESID 129 (Q): CA 59.381 59.381 58.659 0.722 RESID 129 (Q): CB 28.109 28.109 27.285 0.824 RESID 129 (Q): H 8.853 8.853 8.986 -0.133 RESID 130 (A): N 122.827 122.827 122.451 0.376 RESID 130 (A): HA 4.057 4.057 4.083 -0.026 RESID 130 (A): C 177.984 177.984 179.707 -1.723 RESID 130 (A): CA 54.528 54.528 54.510 0.018 RESID 130 (A): CB 18.767 18.767 18.118 0.649 RESID 130 (A): H 7.779 7.779 7.714 0.065 RESID 131 (Y): N 120.835 120.835 119.920 0.915 RESID 131 (Y): HA 4.449 4.449 4.227 0.222 RESID 131 (Y): C 175.445 175.445 177.153 -1.708 RESID 131 (Y): CA 57.732 57.732 59.885 -2.153 RESID 131 (Y): CB 39.526 39.526 38.994 0.532 RESID 131 (Y): H 8.961 8.961 7.895 1.066 RESID 132 (G): N 105.241 105.241 104.516 0.725 RESID 132 (G): C 171.502 171.502 173.984 -2.482 RESID 132 (G): CA 44.783 44.783 45.191 -0.408 RESID 132 (G): H 8.031 8.031 8.086 -0.055 RESID 133 (K): N 120.840 120.840 118.543 2.297 RESID 133 (K): HA 4.594 4.594 4.793 -0.199 RESID 133 (K): C 169.249 169.249 174.039 -4.790 RESID 133 (K): CA 54.472 54.472 53.105 1.367 RESID 133 (K): CB 33.454 33.454 35.225 -1.771 RESID 133 (K): H 7.577 7.577 7.597 -0.020 RESID 134 (P): HA 4.733 4.733 4.330 0.403 RESID 134 (P): C 171.449 171.449 175.536 -4.087 RESID 134 (P): CA 62.111 62.111 63.501 -1.390 RESID 134 (P): CB 33.825 33.825 32.334 1.491 RESID 135 (L): N 113.273 113.273 120.330 -7.057 RESID 135 (L): HA 4.799 4.799 5.126 -0.327 RESID 135 (L): C 177.456 177.456 175.785 1.671 RESID 135 (L): CA 52.729 52.729 53.304 -0.575 RESID 135 (L): CB 45.694 45.694 46.174 -0.480 RESID 135 (L): H 8.047 8.047 8.450 -0.403 RESID 136 (V): N 121.108 121.108 123.513 -2.405 RESID 136 (V): HA 4.373 4.373 4.070 0.303 RESID 136 (V): C 174.541 174.541 174.694 -0.153 RESID 136 (V): CA 63.623 63.623 62.647 0.976 RESID 136 (V): CB 32.755 32.755 33.061 -0.306 RESID 136 (V): H 7.445 7.445 8.448 -1.003 RESID 137 (S): N 122.661 122.661 121.619 1.042 RESID 137 (S): HA 4.884 4.884 4.827 0.057 RESID 137 (S): C 172.078 172.078 173.904 -1.826 RESID 137 (S): CA 58.578 58.578 56.415 2.163 RESID 137 (S): CB 66.225 66.225 64.026 2.199 RESID 137 (S): H 8.949 8.949 8.418 0.531 RESID 138 (T): N 123.977 123.977 121.397 2.580 RESID 138 (T): HA 4.732 4.732 4.628 0.104 RESID 138 (T): C 171.239 171.239 173.644 -2.405 RESID 138 (T): CA 59.571 59.571 60.405 -0.834 RESID 138 (T): CB 69.570 69.570 72.084 -2.514 RESID 138 (T): H 8.361 8.361 8.974 -0.613 RESID 139 (S): HA 4.097 4.097 4.507 -0.410 RESID 139 (S): C 174.145 174.145 175.475 -1.330 RESID 139 (S): CA 60.310 60.310 58.931 1.379 RESID 139 (S): CB 63.580 63.580 64.196 -0.616 RESID 140 (A): N 127.002 127.002 127.645 -0.643 RESID 140 (A): HA 4.292 4.292 4.177 0.115 RESID 140 (A): C 171.873 171.873 177.257 -5.384 RESID 140 (A): CA 51.170 51.170 53.931 -2.761 RESID 140 (A): CB 17.031 17.031 19.197 -2.166 RESID 140 (A): H 8.890 8.890 8.527 0.363 RESID 141 (N): N 122.123 122.123 115.818 6.305 RESID 141 (N): HA 4.977 4.977 4.466 0.511 RESID 141 (N): C 173.216 173.216 174.665 -1.449 RESID 141 (N): CA 53.779 53.779 53.477 0.302 RESID 141 (N): CB 40.556 40.556 38.393 2.163 RESID 141 (N): H 7.493 7.493 7.927 -0.434 RESID 142 (L): N 123.208 123.208 121.277 1.931 RESID 142 (L): HA 4.275 4.275 4.624 -0.349 RESID 142 (L): C 176.482 176.482 177.568 -1.086 RESID 142 (L): CA 53.429 53.429 53.441 -0.011 RESID 142 (L): CB 41.651 41.651 45.501 -3.850 RESID 142 (L): H 8.213 8.213 7.742 0.471 RESID 143 (S): N 117.319 117.319 114.191 3.128 RESID 143 (S): HA 3.992 3.992 4.360 -0.368 RESID 143 (S): C 175.186 175.186 175.507 -0.321 RESID 143 (S): CA 60.151 60.151 60.370 -0.218 RESID 143 (S): CB 62.682 62.682 63.429 -0.747 RESID 143 (S): H 8.935 8.935 8.414 0.521 RESID 144 (G): N 116.524 116.524 107.688 8.836 RESID 144 (G): C 172.244 172.244 173.078 -0.834 RESID 144 (G): CA 45.389 45.389 45.158 0.230 RESID 144 (G): H 8.898 8.898 8.124 0.774 RESID 145 (L): N 124.304 124.304 123.585 0.719 RESID 145 (L): HA 4.782 4.782 4.793 -0.011 RESID 145 (L): C 172.917 172.917 175.139 -2.222 RESID 145 (L): CA 52.557 52.557 51.758 0.799 RESID 145 (L): CB 40.319 40.319 42.742 -2.423 RESID 145 (L): H 7.930 7.930 7.681 0.249 RESID 147 (P): C 175.700 175.700 176.296 -0.596 RESID 147 (P): CA 62.617 62.617 62.117 0.500 RESID 147 (P): CB 32.576 32.576 33.327 -0.751 RESID 148 (C): N 122.919 122.919 118.763 4.156 RESID 148 (C): HA 4.473 4.473 4.691 -0.218 RESID 148 (C): C 174.213 174.213 175.391 -1.178 RESID 148 (C): CA 60.338 60.338 57.574 2.764 RESID 148 (C): CB 31.176 31.176 27.614 3.562 RESID 148 (C): H 8.380 8.380 8.402 -0.022 RESID 149 (R): N 123.553 123.553 122.379 1.174 RESID 149 (R): HA 4.468 4.468 3.973 0.495 RESID 149 (R): C 173.394 173.394 174.871 -1.477 RESID 149 (R): CA 57.222 57.222 58.253 -1.031 RESID 149 (R): CB 32.420 32.420 30.268 2.152 RESID 149 (R): H 9.767 9.767 8.066 1.701 RESID 150 (T): N 108.055 108.055 106.334 1.721 RESID 150 (T): HA 4.905 4.905 3.555 1.350 RESID 150 (T): C 172.896 172.896 174.686 -1.790 RESID 150 (T): CA 58.419 58.419 58.406 0.013 RESID 150 (T): CB 73.440 73.440 72.313 1.127 RESID 150 (T): H 7.056 7.056 6.953 0.103 RESID 151 (V): N 122.603 122.603 118.186 4.417 RESID 151 (V): C 175.607 175.607 176.729 -1.122 RESID 151 (V): CA 66.251 66.251 64.764 1.487 RESID 151 (V): CB 31.676 31.676 30.862 0.814 RESID 151 (V): H 8.697 8.697 8.645 0.052 RESID 152 (D): N 120.304 120.304 119.661 0.643 RESID 152 (D): HA 4.208 4.208 4.294 -0.086 RESID 152 (D): C 178.056 178.056 178.158 -0.102 RESID 152 (D): CA 57.609 57.609 57.493 0.116 RESID 152 (D): CB 40.096 40.096 40.154 -0.058 RESID 152 (D): H 8.060 8.060 8.042 0.018 RESID 153 (E): N 122.287 122.287 120.485 1.802 RESID 153 (E): HA 3.974 3.974 4.069 -0.095 RESID 153 (E): C 177.497 177.497 178.760 -1.263 RESID 153 (E): CA 59.610 59.610 58.898 0.712 RESID 153 (E): CB 29.286 29.286 29.483 -0.197 RESID 153 (E): H 7.752 7.752 8.173 -0.421 RESID 154 (V): N 121.854 121.854 120.449 1.405 RESID 154 (V): HA 3.917 3.917 3.837 0.080 RESID 154 (V): C 176.989 176.989 177.776 -0.787 RESID 154 (V): CA 66.407 66.407 65.928 0.479 RESID 154 (V): CB 30.880 30.880 31.470 -0.590 RESID 154 (V): H 7.534 7.534 7.833 -0.299 RESID 155 (R): N 120.258 120.258 120.302 -0.044 RESID 155 (R): HA 3.806 3.806 4.291 -0.485 RESID 155 (R): C 177.648 177.648 178.433 -0.785 RESID 155 (R): CA 58.904 58.904 59.279 -0.375 RESID 155 (R): CB 29.825 29.825 29.885 -0.060 RESID 155 (R): H 8.180 8.180 7.939 0.241 RESID 156 (A): N 123.373 123.373 121.155 2.218 RESID 156 (A): HA 3.998 3.998 4.162 -0.164 RESID 156 (A): C 177.874 177.874 179.486 -1.612 RESID 156 (A): CA 54.785 54.785 53.978 0.807 RESID 156 (A): CB 18.125 18.125 18.285 -0.160 RESID 156 (A): H 7.762 7.762 7.975 -0.213 RESID 157 (Q): N 117.053 117.053 116.772 0.281 RESID 157 (Q): HA 3.898 3.898 4.022 -0.124 RESID 157 (Q): C 175.684 175.684 176.609 -0.925 RESID 157 (Q): CA 59.242 59.242 57.904 1.338 RESID 157 (Q): CB 30.256 30.256 29.802 0.454 RESID 157 (Q): H 7.542 7.542 8.058 -0.516 RESID 158 (F): N 115.624 115.624 114.637 0.987 RESID 158 (F): HA 4.007 4.007 4.757 -0.750 RESID 158 (F): C 174.990 174.990 175.608 -0.618 RESID 158 (F): CA 58.835 58.835 58.632 0.203 RESID 158 (F): CB 38.720 38.720 41.120 -2.400 RESID 158 (F): H 8.819 8.819 8.559 0.260 RESID 159 (G): N 111.409 111.409 107.581 3.828 RESID 159 (G): C 173.290 173.290 174.799 -1.509 RESID 159 (G): CA 44.494 44.494 45.010 -0.516 RESID 159 (G): H 7.449 7.449 8.130 -0.681 RESID 160 (A): N 124.308 124.308 124.643 -0.335 RESID 160 (A): HA 3.801 3.801 4.115 -0.314 RESID 160 (A): C 177.072 177.072 178.299 -1.227 RESID 160 (A): CA 55.117 55.117 54.080 1.037 RESID 160 (A): CB 18.583 18.583 19.255 -0.672 RESID 160 (A): H 8.404 8.404 7.806 0.598 RESID 161 (A): N 119.400 119.400 116.788 2.612 RESID 161 (A): HA 4.386 4.386 3.900 0.486 RESID 161 (A): C 176.067 176.067 176.033 0.034 RESID 161 (A): CA 51.133 51.133 52.602 -1.469 RESID 161 (A): CB 18.726 18.726 17.908 0.818 RESID 161 (A): H 8.386 8.386 8.417 -0.031 RESID 162 (F): N 127.462 127.462 113.897 13.565 RESID 162 (F): HA 4.360 4.360 4.589 -0.229 RESID 162 (F): C 172.700 172.700 174.163 -1.463 RESID 162 (F): CA 57.939 57.939 59.078 -1.139 RESID 162 (F): CB 40.230 40.230 38.890 1.340 RESID 162 (F): H 7.581 7.581 7.891 -0.310 RESID 163 (P): HA 4.335 4.335 4.585 -0.250 RESID 163 (P): C 173.089 173.089 174.906 -1.817 RESID 163 (P): CA 63.211 63.211 63.582 -0.371 RESID 163 (P): CB 31.047 31.047 30.587 0.460 RESID 164 (V): N 124.556 124.556 111.660 12.896 RESID 164 (V): HA 4.954 4.954 4.465 0.489 RESID 164 (V): C 173.228 173.228 174.276 -1.048 RESID 164 (V): CA 58.672 58.672 58.779 -0.107 RESID 164 (V): CB 35.060 35.060 35.679 -0.619 RESID 164 (V): H 8.047 8.047 7.220 0.827 RESID 165 (V): N 132.621 132.621 118.492 14.129 RESID 165 (V): HA 4.383 4.383 4.442 -0.059 RESID 165 (V): C 171.674 171.674 173.761 -2.087 RESID 165 (V): CA 59.631 59.631 59.710 -0.079 RESID 165 (V): CB 32.569 32.569 31.331 1.238 RESID 165 (V): H 8.854 8.854 8.404 0.450 RESID 166 (P): HA 4.116 4.116 4.236 -0.120 RESID 166 (P): C 174.005 174.005 176.342 -2.337 RESID 166 (P): CA 62.670 62.670 64.069 -1.399 RESID 166 (P): CB 32.127 32.127 32.209 -0.082 RESID 167 (G): N 106.326 106.326 110.151 -3.825 RESID 167 (G): C 170.058 170.058 173.215 -3.157 RESID 167 (G): CA 44.270 44.270 45.218 -0.948 RESID 167 (G): H 7.099 7.099 8.267 -1.168 RESID 168 (E): N 119.375 119.375 117.918 1.457 RESID 168 (E): HA 4.939 4.939 4.949 -0.010 RESID 168 (E): C 176.492 176.492 175.525 0.967 RESID 168 (E): CA 54.669 54.669 55.771 -1.102 RESID 168 (E): CB 32.544 32.544 30.787 1.757 RESID 168 (E): H 8.534 8.534 8.451 0.083 RESID 169 (T): N 113.112 113.112 113.820 -0.708 RESID 169 (T): HA 4.436 4.436 4.421 0.015 RESID 169 (T): C 173.498 173.498 174.457 -0.959 RESID 169 (T): CA 61.481 61.481 61.441 0.040 RESID 169 (T): CB 70.152 70.152 69.763 0.390 RESID 169 (T): H 8.724 8.724 8.188 0.536 RESID 170 (G): N 108.019 108.019 110.595 -2.576 RESID 170 (G): C 173.724 173.724 174.408 -0.684 RESID 170 (G): CA 46.089 46.089 45.112 0.977 RESID 170 (G): H 8.407 8.407 8.612 -0.205 RESID 171 (G): N 108.426 108.426 106.853 1.573 RESID 171 (G): C 173.321 173.321 174.313 -0.992 RESID 171 (G): CA 45.900 45.900 45.218 0.682 RESID 171 (G): H 7.918 7.918 7.510 0.408 RESID 172 (R): N 121.603 121.603 119.232 2.371 RESID 172 (R): HA 4.282 4.282 4.467 -0.185 RESID 172 (R): C 175.010 175.010 176.328 -1.318 RESID 172 (R): CA 56.194 56.194 55.755 0.438 RESID 172 (R): CB 30.604 30.604 30.085 0.519 RESID 172 (R): H 8.005 8.005 8.353 -0.348 RESID 173 (L): N 123.359 123.359 120.442 2.917 RESID 173 (L): HA 4.197 4.197 4.112 0.085 RESID 173 (L): C 175.601 175.601 177.531 -1.930 RESID 173 (L): CA 56.128 56.128 56.344 -0.216 RESID 173 (L): CB 42.844 42.844 41.715 1.129 RESID 173 (L): H 8.458 8.458 7.997 0.461 RESID 174 (N): N 118.703 118.703 116.310 2.393 RESID 174 (N): HA 5.082 5.082 4.831 0.251 RESID 174 (N): C 170.928 170.928 173.463 -2.535 RESID 174 (N): CA 51.065 51.065 51.417 -0.352 RESID 174 (N): CB 39.723 39.723 38.572 1.151 RESID 174 (N): H 7.920 7.920 8.204 -0.284 RESID 175 (P): HA 5.107 5.107 4.522 0.585 RESID 175 (P): C 174.798 174.798 176.417 -1.619 RESID 175 (P): CA 62.540 62.540 62.323 0.217 RESID 175 (P): CB 32.325 32.325 32.824 -0.499 RESID 176 (S): N 119.226 119.226 117.377 1.849 RESID 176 (S): HA 4.107 4.107 4.652 -0.545 RESID 176 (S): C 173.269 173.269 173.906 -0.637 RESID 176 (S): CA 59.755 59.755 57.878 1.877 RESID 176 (S): CB 64.075 64.075 64.491 -0.416 RESID 176 (S): H 8.429 8.429 8.367 0.062 RESID 177 (E): N 127.233 127.233 124.753 2.480 RESID 177 (E): HA 4.527 4.527 4.744 -0.217 RESID 177 (E): C 172.752 172.752 174.579 -1.827 RESID 177 (E): CA 56.133 56.133 55.061 1.072 RESID 177 (E): CB 31.251 31.251 33.209 -1.958 RESID 177 (E): H 8.075 8.075 8.470 -0.395 RESID 178 (I): N 124.536 124.536 115.771 8.765 RESID 178 (I): HA 4.773 4.773 5.071 -0.298 RESID 178 (I): C 174.097 174.097 175.471 -1.374 RESID 178 (I): CA 60.257 60.257 59.472 0.785 RESID 178 (I): CB 39.202 39.202 40.409 -1.207 RESID 178 (I): H 8.388 8.388 8.337 0.051 RESID 179 (R): N 127.001 127.001 123.728 3.273 RESID 179 (R): HA 4.888 4.888 4.842 0.046 RESID 179 (R): C 173.066 173.066 174.684 -1.618 RESID 179 (R): CA 53.857 53.857 53.805 0.052 RESID 179 (R): CB 35.040 35.040 34.596 0.444 RESID 179 (R): H 8.859 8.859 8.441 0.418 RESID 180 (D): N 123.986 123.986 120.964 3.022 RESID 180 (D): HA 4.450 4.450 4.742 -0.292 RESID 180 (D): C 176.171 176.171 176.582 -0.411 RESID 180 (D): CA 54.502 54.502 54.597 -0.095 RESID 180 (D): CB 43.459 43.459 40.385 3.074 RESID 180 (D): H 8.727 8.727 8.856 -0.129 RESID 181 (A): N 130.994 130.994 127.984 3.010 RESID 181 (A): HA 3.517 3.517 3.977 -0.460 RESID 181 (A): C 175.373 175.373 178.044 -2.671 RESID 181 (A): CA 55.196 55.196 54.105 1.091 RESID 181 (A): CB 18.266 18.266 17.931 0.335 RESID 181 (A): H 8.741 8.741 8.387 0.354 RESID 182 (L): N 114.377 114.377 116.572 -2.195 RESID 182 (L): HA 4.019 4.019 4.146 -0.127 RESID 182 (L): C 178.118 178.118 178.538 -0.420 RESID 182 (L): CA 56.586 56.586 57.161 -0.575 RESID 182 (L): CB 41.092 41.092 41.165 -0.073 RESID 182 (L): H 8.324 8.324 8.136 0.188 RESID 183 (T): N 107.179 107.179 110.351 -3.172 RESID 183 (T): HA 4.397 4.397 4.378 0.019 RESID 183 (T): C 175.103 175.103 175.652 -0.549 RESID 183 (T): CA 61.290 61.290 62.057 -0.767 RESID 183 (T): CB 71.039 71.039 71.007 0.032 RESID 183 (T): H 7.582 7.582 7.543 0.039 RESID 184 (G): N 112.846 112.846 112.752 0.094 RESID 184 (G): C 172.192 172.192 174.406 -2.214 RESID 184 (G): CA 45.794 45.794 45.814 -0.020 RESID 184 (G): H 8.382 8.382 8.289 0.093 RESID 185 (E): N 122.081 122.081 118.678 3.403 RESID 185 (E): HA 4.180 4.180 4.335 -0.155 RESID 185 (E): C 174.503 174.503 176.333 -1.830 RESID 185 (E): CA 55.488 55.488 55.673 -0.185 RESID 185 (E): CB 31.102 31.102 30.543 0.559 RESID 185 (E): H 7.937 7.937 7.353 0.584 RESID 186 (L): N 122.997 122.997 119.210 3.787 RESID 186 (L): HA 4.271 4.271 4.361 -0.090 RESID 186 (L): C 175.746 175.746 176.619 -0.873 RESID 186 (L): CA 56.077 56.077 54.694 1.383 RESID 186 (L): CB 41.827 41.827 42.514 -0.687 RESID 186 (L): H 8.615 8.615 8.085 0.530 RESID 187 (F): N 127.401 127.401 120.030 7.371 RESID 187 (F): HA 4.390 4.390 4.694 -0.304 RESID 187 (F): C 173.366 173.366 175.255 -1.889 RESID 187 (F): CA 57.746 57.746 57.064 0.682 RESID 187 (F): CB 40.835 40.835 37.959 2.876 RESID 187 (F): H 8.798 8.798 8.421 0.377 RESID 188 (R): N 127.470 127.470 124.006 3.464 RESID 188 (R): HA 4.174 4.174 4.344 -0.170 RESID 188 (R): C 173.290 173.290 176.436 -3.146 RESID 188 (R): CA 55.338 55.338 56.932 -1.595 RESID 188 (R): CB 31.080 31.080 30.997 0.083 RESID 188 (R): H 8.019 8.019 8.320 -0.301 RESID 189 (Q): N 124.578 124.578 122.038 2.540 RESID 189 (Q): HA 4.071 4.071 4.349 -0.278 RESID 189 (Q): C 173.819 173.819 175.438 -1.619 RESID 189 (Q): CA 55.784 55.784 55.822 -0.038 RESID 189 (Q): CB 29.808 29.808 29.204 0.604 RESID 189 (Q): H 8.174 8.174 8.804 -0.630 N HA C CA CB H RESID 4 (N): 6.361 -0.143 -2.045 1.130 -0.143 0.162 RESID 5 (L): 2.537 0.237 -1.055 -1.900 0.059 0.033 RESID 6 (Q): 4.431 0.146 -2.581 -1.285 0.618 -0.161 RESID 7 (R): 3.148 0.016 -1.209 -0.600 0.005 0.208 RESID 8 (D): 2.540 -0.078 -1.572 -1.030 -0.301 0.193 RESID 9 (A): 3.599 0.149 -0.335 -0.518 0.097 0.336 RESID 10 (I): 2.427 -0.136 -2.478 -0.425 -0.476 0.149 RESID 11 (A): 1.107 -0.017 -0.229 0.166 -0.275 -0.704 RESID 12 (A): -0.150 0.078 -0.251 -0.241 -0.770 -0.234 RESID 13 (A): 0.932 -0.228 -1.858 -0.502 -0.474 0.054 RESID 14 (I): 6.400 -0.637 -1.281 0.576 0.243 -0.009 RESID 15 (D): -0.365 0.016 -1.396 0.320 -0.603 -0.947 RESID 16 (V): 1.901 -0.240 -0.299 0.214 -0.230 -0.847 RESID 17 (L): 0.857 0.311 2.899 -0.599 -1.118 0.493 RESID 18 (N): 4.947 0.176 -2.500 -0.500 -1.157 0.617 RESID 19 (E): 2.932 0.180 -2.525 -1.525 -0.451 -0.810 RESID 20 (E): -2.636 -0.047 -1.195 0.602 -1.226 -0.537 RESID 21 (R): 2.924 0.005 -1.959 1.108 1.410 -0.405 RESID 22 (V): -1.294 0.021 -2.807 -1.468 0.718 -1.061 RESID 23 (I): -6.854 -0.026 -1.461 0.368 1.106 -0.701 RESID 24 (A): 0.488 1.516 -1.090 -2.593 3.216 -0.079 RESID 25 (Y): -7.704 0.108 -4.324 -0.154 -5.850 -0.096 RESID 26 (P): ----- -0.810 -2.407 0.386 -2.123 ----- RESID 27 (T): -8.653 -0.605 -2.296 -0.852 -2.053 -1.833 RESID 28 (E): -0.526 ----- -1.730 5.514 -1.115 1.430 RESID 29 (A): 0.371 0.375 0.193 0.016 1.971 1.598 RESID 30 (V): -9.769 0.485 1.673 -1.837 2.264 -0.374 RESID 31 (F): -1.235 -0.047 -2.480 -0.608 0.009 0.745 RESID 32 (G): 3.941 ----- -0.446 -2.630 ----- 1.225 RESID 33 (V): -2.287 -0.001 -0.318 0.178 -0.605 -0.130 RESID 34 (G): 0.391 ----- -2.497 1.683 ----- -0.003 RESID 35 (C): -4.184 -0.094 -3.294 -1.245 0.819 -1.488 RESID 36 (D): 0.499 ----- -1.401 -0.058 2.289 0.249 RESID 37 (P): ----- 0.303 -1.660 -0.800 0.595 ----- RESID 38 (D): -2.092 0.230 -0.445 0.923 3.041 -0.499 RESID 39 (S): 1.448 0.053 -3.325 -2.400 -4.185 -0.706 RESID 40 (E): 8.377 ----- -1.474 0.327 -1.011 -0.292 RESID 41 (T): 0.690 -0.536 -0.972 -0.248 0.271 -0.278 RESID 42 (A): 3.585 -0.152 -1.616 0.077 0.911 1.044 RESID 43 (V): 0.848 0.395 -0.408 0.732 -1.017 0.447 RESID 44 (M): 1.021 0.290 0.907 -1.895 -3.059 0.661 RESID 45 (R): 3.544 0.025 -0.495 0.867 -0.203 -0.623 RESID 46 (L): 5.642 -0.182 -2.227 1.870 -0.603 0.575 RESID 47 (L): 2.862 -0.050 -0.057 0.701 -1.849 1.076 RESID 48 (E): 1.639 0.001 0.109 0.074 -0.516 0.320 RESID 49 (L): 7.076 -0.269 -1.422 0.723 0.573 0.204 RESID 50 (K): -2.675 -0.125 -2.843 -0.997 -1.179 -0.451 RESID 51 (Q): 4.534 0.582 -2.313 -0.395 -0.777 0.158 RESID 52 (R): 4.443 0.554 -2.641 -4.452 4.628 -0.247 RESID 53 (P): ----- -0.531 -0.189 -2.376 1.102 ----- RESID 54 (V): 6.499 1.075 -2.342 -2.948 0.064 0.896 RESID 55 (D): 0.890 -0.417 -2.129 -0.777 0.196 0.310 RESID 56 (K): 1.065 0.160 -0.852 2.233 -0.384 -0.908 RESID 57 (G): -0.316 ----- -3.661 -0.746 ----- -1.080 RESID 58 (L): 1.463 0.103 -2.774 -1.939 5.285 0.571 RESID 59 (I): 2.826 0.167 -0.339 -0.564 -5.708 -0.353 RESID 60 (L): -2.484 0.442 -1.855 -0.523 -0.677 0.046 RESID 61 (I): 2.509 0.086 -2.569 0.051 1.311 0.872 RESID 62 (A): -4.968 0.356 -1.216 0.475 2.811 -0.708 RESID 63 (A): -2.819 -0.718 -0.727 0.637 1.175 -0.607 RESID 64 (N): -5.618 -0.360 -3.198 -0.175 -0.796 -0.520 RESID 65 (Y): 0.183 -0.463 -1.899 -0.992 0.773 0.465 RESID 66 (E): 0.627 -0.450 0.028 1.014 -0.257 -0.377 RESID 67 (Q): 0.267 -0.402 -1.044 1.465 0.561 -0.042 RESID 68 (L): -4.177 -0.320 -2.670 -0.705 1.260 -1.228 RESID 69 (K): -0.156 ----- -2.698 1.084 -0.899 -0.836 RESID 70 (P): ----- -0.431 -0.351 1.568 -1.196 ----- RESID 71 (Y): -6.009 -0.476 -0.307 -0.866 0.489 0.341 RESID 72 (I): -4.450 0.634 -3.773 -0.079 1.295 -0.024 RESID 73 (D): -0.163 0.514 -3.115 -3.744 0.358 -0.453 RESID 74 (D): 7.910 0.506 3.006 -2.631 1.574 -0.254 RESID 75 (T): 2.242 -0.444 -1.037 2.023 0.806 0.803 RESID 76 (M): 2.146 -0.001 -1.027 0.513 -3.648 0.999 RESID 77 (L): 0.302 0.231 0.771 -0.917 0.183 -0.416 RESID 78 (T): -1.710 -0.009 -0.279 0.079 0.092 1.463 RESID 79 (D): -0.449 -0.191 -0.630 0.746 -1.082 0.065 RESID 80 (V): 0.827 -0.049 0.190 -0.041 -0.147 0.483 RESID 81 (Q): 3.964 -0.201 0.231 -0.699 0.960 -0.224 RESID 82 (R): 1.922 -0.675 -3.210 1.705 1.080 0.872 RESID 83 (E): -0.424 -0.021 -0.976 -0.367 -0.434 -0.204 RESID 84 (T): 0.748 -0.335 -2.398 -0.886 -0.395 -0.739 RESID 85 (I): 2.978 -1.149 -0.754 -0.750 -0.288 -1.305 RESID 86 (F): -2.506 -0.239 0.243 -1.091 -3.167 -0.164 RESID 87 (S): 1.850 -0.020 -0.596 0.931 -0.719 -0.713 RESID 88 (R): 0.090 -0.100 -1.544 0.049 0.166 0.168 RESID 89 (W): -2.406 1.081 -1.143 -6.569 5.365 -0.873 RESID 90 (P): ----- 0.155 -0.861 -2.555 1.840 ----- RESID 91 (G): 9.115 ----- -1.630 1.579 ----- 1.393 RESID 92 (P): ----- -0.079 -1.780 -0.193 -3.544 ----- RESID 93 (V): 9.023 0.008 -2.015 2.450 -0.320 1.482 RESID 94 (T): 6.802 0.551 -1.387 -1.731 -0.250 0.471 RESID 95 (F): 3.457 0.545 -0.454 0.046 1.248 1.558 RESID 96 (V): 1.751 0.023 -0.385 0.256 0.290 0.447 RESID 97 (F): 4.693 -0.108 -2.736 -0.435 1.375 0.535 RESID 98 (P): ----- -0.931 -3.213 1.078 1.739 ----- RESID 99 (A): -2.319 0.818 -2.146 -1.827 1.503 0.538 RESID 100 (P): ----- ----- 0.040 -0.953 0.533 ----- RESID 101 (A): -2.549 -0.521 -1.741 2.522 -1.130 0.567 RESID 102 (T): 21.673 -0.193 -0.221 -2.671 -0.320 -1.493 RESID 103 (T): 13.277 -0.096 -1.627 -0.129 0.078 0.135 RESID 104 (P): ----- ----- 0.671 0.610 -0.837 ----- RESID 105 (R): 8.494 0.375 1.215 -0.378 -1.162 1.205 RESID 106 (W): -4.966 -0.123 -3.121 0.544 -2.884 -0.748 RESID 107 (L): 2.852 0.225 -2.163 -4.446 5.434 -0.421 RESID 108 (T): -1.802 -0.275 2.989 0.569 -3.070 -0.322 RESID 109 (G): 2.955 ----- -0.387 -0.916 ----- 0.316 RESID 110 (R): 6.139 -0.227 -3.041 -0.744 -1.755 0.544 RESID 111 (F): 6.213 0.058 -0.358 -0.702 0.726 -0.741 RESID 112 (D): 2.992 0.432 0.131 -1.710 -0.821 0.061 RESID 113 (S): -1.939 -0.068 -2.586 -1.290 1.067 -0.539 RESID 114 (L): -1.090 -0.121 -3.825 0.411 2.011 0.408 RESID 115 (A): 7.000 0.339 -1.929 -1.617 1.289 -0.231 RESID 116 (V): -10.393 0.700 -0.225 -1.840 -0.952 0.461 RESID 117 (R): 0.169 0.022 -2.042 2.500 4.088 0.013 RESID 118 (V): ----- -1.436 -2.291 0.028 -4.269 ----- RESID 119 (T): 1.320 -0.363 -2.669 0.238 -1.817 -1.341 RESID 120 (D): -0.520 -0.526 2.031 -2.588 0.460 -0.211 RESID 121 (H): 11.009 ----- 0.342 0.306 1.478 0.414 RESID 122 (P): ----- -0.707 -4.291 3.413 -0.674 ----- RESID 123 (L): 3.551 0.102 -1.587 1.497 0.439 0.318 RESID 124 (V): 3.281 -0.492 -0.824 0.878 -0.430 -0.261 RESID 125 (V): 2.814 -0.505 -1.222 1.008 1.369 1.184 RESID 126 (A): -0.125 0.059 -0.296 0.302 -0.055 -0.776 RESID 127 (L): 4.032 -0.258 -2.203 1.333 0.503 0.844 RESID 128 (C): 0.510 -0.142 0.674 1.573 -0.617 0.147 RESID 129 (Q): 2.238 -0.183 -1.165 0.722 0.824 -0.133 RESID 130 (A): 0.376 -0.026 -1.723 0.018 0.649 0.065 RESID 131 (Y): 0.915 0.222 -1.708 -2.153 0.532 1.066 RESID 132 (G): 0.725 ----- -2.482 -0.408 ----- -0.055 RESID 133 (K): 2.297 -0.199 -4.790 1.367 -1.771 -0.020 RESID 134 (P): ----- 0.403 -4.087 -1.390 1.491 ----- RESID 135 (L): -7.057 -0.327 1.671 -0.575 -0.480 -0.403 RESID 136 (V): -2.405 0.303 -0.153 0.976 -0.306 -1.003 RESID 137 (S): 1.042 0.057 -1.826 2.163 2.199 0.531 RESID 138 (T): 2.580 0.104 -2.405 -0.834 -2.514 -0.613 RESID 139 (S): ----- -0.410 -1.330 1.379 -0.616 ----- RESID 140 (A): -0.643 0.115 -5.384 -2.761 -2.166 0.363 RESID 141 (N): 6.305 0.511 -1.449 0.302 2.163 -0.434 RESID 142 (L): 1.931 -0.349 -1.086 -0.011 -3.850 0.471 RESID 143 (S): 3.128 -0.368 -0.321 -0.218 -0.747 0.521 RESID 144 (G): 8.836 ----- -0.834 0.230 ----- 0.774 RESID 145 (L): 0.719 -0.011 -2.222 0.799 -2.423 0.249 RESID 147 (P): ----- ----- -0.596 0.500 -0.751 ----- RESID 148 (C): 4.156 -0.218 -1.178 2.764 3.562 -0.022 RESID 149 (R): 1.174 0.495 -1.477 -1.031 2.152 1.701 RESID 150 (T): 1.721 1.350 -1.790 0.013 1.127 0.103 RESID 151 (V): 4.417 ----- -1.122 1.487 0.814 0.052 RESID 152 (D): 0.643 -0.086 -0.102 0.116 -0.058 0.018 RESID 153 (E): 1.802 -0.095 -1.263 0.712 -0.197 -0.421 RESID 154 (V): 1.405 0.080 -0.787 0.479 -0.590 -0.299 RESID 155 (R): -0.044 -0.485 -0.785 -0.375 -0.060 0.241 RESID 156 (A): 2.218 -0.164 -1.612 0.807 -0.160 -0.213 RESID 157 (Q): 0.281 -0.124 -0.925 1.338 0.454 -0.516 RESID 158 (F): 0.987 -0.750 -0.618 0.203 -2.400 0.260 RESID 159 (G): 3.828 ----- -1.509 -0.516 ----- -0.681 RESID 160 (A): -0.335 -0.314 -1.227 1.037 -0.672 0.598 RESID 161 (A): 2.612 0.486 0.034 -1.469 0.818 -0.031 RESID 162 (F): 13.565 -0.229 -1.463 -1.139 1.340 -0.310 RESID 163 (P): ----- -0.250 -1.817 -0.371 0.460 ----- RESID 164 (V): 12.896 0.489 -1.048 -0.107 -0.619 0.827 RESID 165 (V): 14.129 -0.059 -2.087 -0.079 1.238 0.450 RESID 166 (P): ----- -0.120 -2.337 -1.399 -0.082 ----- RESID 167 (G): -3.825 ----- -3.157 -0.948 ----- -1.168 RESID 168 (E): 1.457 -0.010 0.967 -1.102 1.757 0.083 RESID 169 (T): -0.708 0.015 -0.959 0.040 0.390 0.536 RESID 170 (G): -2.576 ----- -0.684 0.977 ----- -0.205 RESID 171 (G): 1.573 ----- -0.992 0.682 ----- 0.408 RESID 172 (R): 2.371 -0.185 -1.318 0.438 0.519 -0.348 RESID 173 (L): 2.917 0.085 -1.930 -0.216 1.129 0.461 RESID 174 (N): 2.393 0.251 -2.535 -0.352 1.151 -0.284 RESID 175 (P): ----- 0.585 -1.619 0.217 -0.499 ----- RESID 176 (S): 1.849 -0.545 -0.637 1.877 -0.416 0.062 RESID 177 (E): 2.480 -0.217 -1.827 1.072 -1.958 -0.395 RESID 178 (I): 8.765 -0.298 -1.374 0.785 -1.207 0.051 RESID 179 (R): 3.273 0.046 -1.618 0.052 0.444 0.418 RESID 180 (D): 3.022 -0.292 -0.411 -0.095 3.074 -0.129 RESID 181 (A): 3.010 -0.460 -2.671 1.091 0.335 0.354 RESID 182 (L): -2.195 -0.127 -0.420 -0.575 -0.073 0.188 RESID 183 (T): -3.172 0.019 -0.549 -0.767 0.032 0.039 RESID 184 (G): 0.094 ----- -2.214 -0.020 ----- 0.093 RESID 185 (E): 3.403 -0.155 -1.830 -0.185 0.559 0.584 RESID 186 (L): 3.787 -0.090 -0.873 1.383 -0.687 0.530 RESID 187 (F): 7.371 -0.304 -1.889 0.682 2.876 0.377 RESID 188 (R): 3.464 -0.170 -3.146 -1.595 0.083 -0.301 RESID 189 (Q): 2.540 -0.278 -1.619 -0.038 0.604 -0.630 DATA CS_STAT_INFO N RMS: 4.651 ppm Count: 168 Average Difference: -1.701 +/- 4.342 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 186 Average Difference: 0.016 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.894 ppm Count: 186 Average Difference: 1.345 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 186 Average Difference: 0.145 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 174 Average Difference: -0.054 +/- 1.752 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 168 Average Difference: -0.027 +/- 0.660 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.615 0.008 RESID 3 (N): C 174.127 174.127 175.507 -1.380 RESID 3 (N): CA 53.199 53.199 54.093 -0.894 RESID 3 (N): CB 38.892 38.892 38.638 0.254 RESID 4 (N): N 121.054 121.054 113.674 7.380 RESID 4 (N): HA 4.636 4.636 4.827 -0.191 RESID 4 (N): C 173.961 173.961 174.977 -1.016 RESID 4 (N): CA 54.075 54.075 53.118 0.957 RESID 4 (N): CB 38.287 38.287 37.915 0.372 RESID 4 (N): H 8.567 8.567 8.142 0.425 RESID 5 (L): N 123.529 123.529 122.385 1.144 RESID 5 (L): HA 4.151 4.151 3.966 0.185 RESID 5 (L): C 177.157 177.157 178.069 -0.912 RESID 5 (L): CA 56.708 56.708 58.402 -1.694 RESID 5 (L): CB 41.788 41.788 41.698 0.090 RESID 5 (L): H 8.084 8.084 8.130 -0.046 RESID 6 (Q): N 122.323 122.323 118.836 3.487 RESID 6 (Q): HA 4.062 4.062 3.902 0.160 RESID 6 (Q): C 175.439 175.439 177.970 -2.531 RESID 6 (Q): CA 57.994 57.994 59.522 -1.528 RESID 6 (Q): CB 28.954 28.954 28.432 0.522 RESID 6 (Q): H 8.310 8.310 8.662 -0.352 RESID 7 (R): N 122.314 122.314 119.573 2.741 RESID 7 (R): HA 4.023 4.023 4.068 -0.045 RESID 7 (R): C 177.094 177.094 178.414 -1.320 RESID 7 (R): CA 58.748 58.748 59.312 -0.564 RESID 7 (R): CB 29.783 29.783 29.690 0.093 RESID 7 (R): H 8.164 8.164 8.250 -0.086 RESID 8 (D): N 122.398 122.398 119.596 2.802 RESID 8 (D): HA 4.420 4.420 4.493 -0.073 RESID 8 (D): C 176.645 176.645 178.105 -1.460 RESID 8 (D): CA 56.286 56.286 57.255 -0.969 RESID 8 (D): CB 40.228 40.228 40.580 -0.352 RESID 8 (D): H 8.330 8.330 8.315 0.015 RESID 9 (A): N 126.091 126.091 122.526 3.565 RESID 9 (A): HA 4.161 4.161 4.022 0.139 RESID 9 (A): C 179.393 179.393 179.717 -0.324 RESID 9 (A): CA 54.876 54.876 55.344 -0.468 RESID 9 (A): CB 18.839 18.839 18.749 0.090 RESID 9 (A): H 8.191 8.191 7.802 0.389 RESID 10 (I): N 121.817 121.817 119.401 2.416 RESID 10 (I): HA 3.525 3.525 3.656 -0.131 RESID 10 (I): C 175.414 175.414 177.847 -2.433 RESID 10 (I): CA 64.916 64.916 65.394 -0.478 RESID 10 (I): CB 37.411 37.411 37.902 -0.491 RESID 10 (I): H 8.177 8.177 8.124 0.053 RESID 11 (A): N 123.770 123.770 122.488 1.282 RESID 11 (A): HA 3.946 3.946 3.974 -0.028 RESID 11 (A): C 178.972 178.972 179.243 -0.271 RESID 11 (A): CA 55.432 55.432 55.206 0.226 RESID 11 (A): CB 17.861 17.861 18.131 -0.270 RESID 11 (A): H 7.906 7.906 8.560 -0.654 RESID 12 (A): N 120.766 120.766 120.975 -0.209 RESID 12 (A): HA 4.081 4.081 4.004 0.077 RESID 12 (A): C 178.989 178.989 179.195 -0.206 RESID 12 (A): CA 54.654 54.654 54.880 -0.226 RESID 12 (A): CB 17.682 17.682 18.447 -0.765 RESID 12 (A): H 7.922 7.922 7.953 -0.031 RESID 13 (A): N 123.093 123.093 122.198 0.895 RESID 13 (A): HA 3.783 3.783 4.002 -0.219 RESID 13 (A): C 177.735 177.735 179.569 -1.834 RESID 13 (A): CA 54.752 54.752 55.217 -0.465 RESID 13 (A): CB 18.359 18.359 18.824 -0.465 RESID 13 (A): H 7.793 7.793 7.703 0.090 RESID 14 (I): N 120.835 120.835 114.374 6.461 RESID 14 (I): HA 3.094 3.094 3.750 -0.656 RESID 14 (I): C 176.036 176.036 177.352 -1.316 RESID 14 (I): CA 65.331 65.331 64.756 0.575 RESID 14 (I): CB 37.710 37.710 37.464 0.246 RESID 14 (I): H 8.101 8.101 8.108 -0.007 RESID 15 (D): N 121.557 121.557 122.055 -0.498 RESID 15 (D): HA 4.379 4.379 4.386 -0.007 RESID 15 (D): C 177.414 177.414 178.775 -1.361 RESID 15 (D): CA 57.885 57.885 57.701 0.184 RESID 15 (D): CB 39.705 39.705 40.317 -0.612 RESID 15 (D): H 7.456 7.456 8.226 -0.770 RESID 16 (V): N 121.544 121.544 120.035 1.509 RESID 16 (V): HA 3.454 3.454 3.726 -0.272 RESID 16 (V): C 178.087 178.087 178.277 -0.190 RESID 16 (V): CA 66.500 66.500 66.217 0.283 RESID 16 (V): CB 31.134 31.134 31.607 -0.472 RESID 16 (V): H 7.146 7.146 7.968 -0.822 RESID 17 (L): N 123.377 123.377 122.046 1.331 RESID 17 (L): HA 4.511 4.511 4.066 0.445 RESID 17 (L): C 181.580 181.580 178.605 2.975 RESID 17 (L): CA 57.454 57.454 58.099 -0.645 RESID 17 (L): CB 40.991 40.991 42.018 -1.027 RESID 17 (L): H 8.503 8.503 7.976 0.527 RESID 18 (N): N 121.118 121.118 116.560 4.558 RESID 18 (N): HA 4.723 4.723 4.609 0.114 RESID 18 (N): C 174.689 174.689 177.349 -2.660 RESID 18 (N): CA 54.922 54.922 55.007 -0.085 RESID 18 (N): CB 38.039 38.039 38.742 -0.703 RESID 18 (N): H 8.773 8.773 8.145 0.628 RESID 19 (E): N 122.095 122.095 118.944 3.151 RESID 19 (E): HA 4.414 4.414 4.270 0.144 RESID 19 (E): C 173.511 173.511 176.112 -2.601 RESID 19 (E): CA 56.045 56.045 57.243 -1.198 RESID 19 (E): CB 29.558 29.558 30.005 -0.447 RESID 19 (E): H 7.585 7.585 8.362 -0.777 RESID 20 (E): N 112.784 112.784 115.301 -2.517 RESID 20 (E): HA 3.921 3.921 3.946 -0.025 RESID 20 (E): C 173.674 173.674 174.606 -0.932 RESID 20 (E): CA 57.588 57.588 57.074 0.514 RESID 20 (E): CB 26.401 26.401 27.610 -1.209 RESID 20 (E): H 7.981 7.981 8.520 -0.539 RESID 21 (R): N 117.844 117.844 114.916 2.928 RESID 21 (R): HA 4.602 4.602 4.642 -0.040 RESID 21 (R): C 172.958 172.958 174.410 -1.452 RESID 21 (R): CA 54.453 54.453 53.641 0.812 RESID 21 (R): CB 33.313 33.313 31.899 1.414 RESID 21 (R): H 6.939 6.939 7.247 -0.308 RESID 22 (V): N 119.997 119.997 121.135 -1.138 RESID 22 (V): HA 4.358 4.358 4.291 0.067 RESID 22 (V): C 173.302 173.302 175.444 -2.142 RESID 22 (V): CA 61.144 61.144 61.867 -0.723 RESID 22 (V): CB 33.697 33.697 32.300 1.397 RESID 22 (V): H 7.306 7.306 8.219 -0.913 RESID 23 (I): N 116.971 116.971 120.795 -3.824 RESID 23 (I): HA 4.782 4.782 4.711 0.071 RESID 23 (I): C 172.762 172.762 174.439 -1.677 RESID 23 (I): CA 58.765 58.765 58.350 0.415 RESID 23 (I): CB 42.618 42.618 40.989 1.629 RESID 23 (I): H 8.115 8.115 8.830 -0.715 RESID 24 (A): N 123.094 123.094 122.777 0.317 RESID 24 (A): HA 5.851 5.851 4.359 1.492 RESID 24 (A): C 175.197 175.197 176.212 -1.015 RESID 24 (A): CA 49.902 49.902 52.546 -2.644 RESID 24 (A): CB 22.442 22.442 19.413 3.030 RESID 24 (A): H 8.439 8.439 8.515 -0.076 RESID 25 (Y): N 117.844 117.844 124.802 -6.958 RESID 25 (Y): HA 5.044 5.044 4.794 0.250 RESID 25 (Y): C 168.534 168.534 172.441 -3.907 RESID 25 (Y): CA 54.646 54.646 54.708 -0.062 RESID 25 (Y): CB 36.141 36.141 42.010 -5.869 RESID 25 (Y): H 8.491 8.491 8.396 0.095 RESID 26 (P): HA 3.588 3.588 3.998 -0.410 RESID 26 (P): C 172.404 172.404 174.741 -2.337 RESID 26 (P): CA 62.435 62.435 62.017 0.418 RESID 26 (P): CB 30.815 30.815 32.925 -2.110 RESID 27 (T): N 106.959 106.959 115.463 -8.504 RESID 27 (T): HA 3.892 3.892 4.456 -0.564 RESID 27 (T): C 172.016 172.016 174.172 -2.156 RESID 27 (T): CA 60.004 60.004 60.363 -0.359 RESID 27 (T): CB 69.546 69.546 71.580 -2.034 RESID 27 (T): H 6.124 6.124 7.661 -1.537 RESID 28 (E): N 122.315 122.315 123.862 -1.547 RESID 28 (E): C 174.617 174.617 175.502 -0.885 RESID 28 (E): CA 62.740 62.740 57.275 5.465 RESID 28 (E): CB 28.441 28.441 28.896 -0.455 RESID 28 (E): H 10.237 10.237 8.752 1.485 RESID 29 (A): N 119.826 119.826 119.480 0.346 RESID 29 (A): HA 4.820 4.820 4.389 0.431 RESID 29 (A): C 175.465 175.465 175.063 0.402 RESID 29 (A): CA 52.585 52.585 52.402 0.183 RESID 29 (A): CB 22.223 22.223 20.317 1.905 RESID 29 (A): H 8.934 8.934 7.476 1.458 RESID 30 (V): N 109.492 109.492 118.430 -8.938 RESID 30 (V): HA 4.793 4.793 4.328 0.465 RESID 30 (V): C 175.765 175.765 174.554 1.211 RESID 30 (V): CA 58.590 58.590 61.036 -2.446 RESID 30 (V): CB 35.927 35.927 34.164 1.763 RESID 30 (V): H 7.409 7.409 7.829 -0.420 RESID 31 (F): N 124.493 124.493 127.771 -3.278 RESID 31 (F): HA 4.250 4.250 4.217 0.033 RESID 31 (F): C 173.267 173.267 175.365 -2.098 RESID 31 (F): CA 59.713 59.713 60.143 -0.430 RESID 31 (F): CB 39.198 39.198 39.983 -0.785 RESID 31 (F): H 9.269 9.269 8.746 0.523 RESID 32 (G): N 111.549 111.549 111.793 -0.244 RESID 32 (G): C 171.892 171.892 172.277 -0.385 RESID 32 (G): CA 42.889 42.889 44.832 -1.943 RESID 32 (G): H 9.239 9.239 7.378 1.861 RESID 33 (V): N 112.436 112.436 113.821 -1.385 RESID 33 (V): HA 5.368 5.368 5.275 0.093 RESID 33 (V): C 173.984 173.984 174.074 -0.090 RESID 33 (V): CA 58.888 58.888 58.663 0.225 RESID 33 (V): CB 34.559 34.559 35.389 -0.830 RESID 33 (V): H 8.642 8.642 8.840 -0.198 RESID 34 (G): N 106.139 106.139 105.814 0.325 RESID 34 (G): C 169.405 169.405 171.759 -2.354 RESID 34 (G): CA 46.446 46.446 44.704 1.742 RESID 34 (G): H 8.770 8.770 9.012 -0.242 RESID 35 (C): N 111.171 111.171 115.907 -4.736 RESID 35 (C): HA 4.732 4.732 4.865 -0.133 RESID 35 (C): C 169.522 169.522 172.829 -3.307 RESID 35 (C): CA 55.449 55.449 56.447 -0.998 RESID 35 (C): CB 31.276 31.276 30.354 0.922 RESID 35 (C): H 6.970 6.970 8.474 -1.504 RESID 36 (D): N 122.294 122.294 123.078 -0.784 RESID 36 (D): C 173.912 173.912 174.646 -0.734 RESID 36 (D): CA 51.711 51.711 52.043 -0.332 RESID 36 (D): CB 42.608 42.608 40.296 2.312 RESID 36 (D): H 8.649 8.649 8.331 0.318 RESID 37 (P): HA 4.448 4.448 4.134 0.314 RESID 37 (P): C 175.124 175.124 176.063 -0.939 RESID 37 (P): CA 64.167 64.167 63.332 0.835 RESID 37 (P): CB 32.747 32.747 32.551 0.196 RESID 38 (D): N 115.438 115.438 117.765 -2.327 RESID 38 (D): HA 4.875 4.875 4.454 0.421 RESID 38 (D): C 174.513 174.513 174.842 -0.329 RESID 38 (D): CA 54.803 54.803 55.295 -0.492 RESID 38 (D): CB 41.797 41.797 40.004 1.793 RESID 38 (D): H 8.264 8.264 8.384 -0.120 RESID 39 (S): N 116.126 116.126 117.494 -1.368 RESID 39 (S): HA 4.644 4.644 4.729 -0.085 RESID 39 (S): C 171.643 171.643 174.283 -2.640 RESID 39 (S): CA 55.128 55.128 57.698 -2.570 RESID 39 (S): CB 62.124 62.124 65.286 -3.162 RESID 39 (S): H 7.183 7.183 7.804 -0.621 RESID 40 (E): N 133.762 133.762 124.125 9.637 RESID 40 (E): C 176.461 176.461 178.029 -1.568 RESID 40 (E): CA 59.315 59.315 59.377 -0.062 RESID 40 (E): CB 28.593 28.593 29.409 -0.816 RESID 40 (E): H 8.418 8.418 8.806 -0.388 RESID 41 (T): N 115.160 115.160 114.357 0.803 RESID 41 (T): HA 3.485 3.485 4.043 -0.558 RESID 41 (T): C 174.834 174.834 175.915 -1.081 RESID 41 (T): CA 66.112 66.112 65.092 1.020 RESID 41 (T): CB 68.691 68.691 68.387 0.304 RESID 41 (T): H 7.809 7.809 7.983 -0.174 RESID 42 (A): N 127.352 127.352 123.989 3.363 RESID 42 (A): HA 3.811 3.811 4.089 -0.278 RESID 42 (A): C 177.238 177.238 179.307 -2.069 RESID 42 (A): CA 55.584 55.584 54.962 0.622 RESID 42 (A): CB 19.041 19.041 17.943 1.098 RESID 42 (A): H 8.513 8.513 7.959 0.554 RESID 43 (V): N 119.488 119.488 119.180 0.308 RESID 43 (V): HA 3.947 3.947 3.641 0.306 RESID 43 (V): C 177.114 177.114 177.597 -0.483 RESID 43 (V): CA 66.748 66.748 66.236 0.512 RESID 43 (V): CB 30.928 30.928 31.973 -1.045 RESID 43 (V): H 8.072 8.072 7.338 0.734 RESID 44 (M): N 119.188 119.188 118.070 1.118 RESID 44 (M): HA 4.343 4.343 4.002 0.341 RESID 44 (M): C 179.321 179.321 178.435 0.886 RESID 44 (M): CA 57.535 57.535 59.470 -1.935 RESID 44 (M): CB 29.601 29.601 32.370 -2.769 RESID 44 (M): H 8.632 8.632 7.975 0.657 RESID 45 (R): N 123.343 123.343 120.150 3.193 RESID 45 (R): HA 4.085 4.085 4.035 0.050 RESID 45 (R): C 178.077 178.077 178.684 -0.607 RESID 45 (R): CA 59.984 59.984 59.401 0.583 RESID 45 (R): CB 29.426 29.426 30.051 -0.625 RESID 45 (R): H 7.895 7.895 8.242 -0.347 RESID 46 (L): N 126.501 126.501 120.365 6.136 RESID 46 (L): HA 3.878 3.878 4.050 -0.172 RESID 46 (L): C 176.844 176.844 178.946 -2.102 RESID 46 (L): CA 59.415 59.415 57.705 1.710 RESID 46 (L): CB 41.523 41.523 42.129 -0.606 RESID 46 (L): H 8.337 8.337 7.832 0.505 RESID 47 (L): N 121.230 121.230 118.337 2.893 RESID 47 (L): HA 3.872 3.872 3.928 -0.056 RESID 47 (L): C 178.703 178.703 178.735 -0.032 RESID 47 (L): CA 58.419 58.419 57.756 0.663 RESID 47 (L): CB 39.694 39.694 41.510 -1.816 RESID 47 (L): H 9.058 9.058 8.122 0.936 RESID 48 (E): N 121.525 121.525 119.659 1.866 RESID 48 (E): HA 4.068 4.068 4.106 -0.038 RESID 48 (E): C 178.367 178.367 178.085 0.282 RESID 48 (E): CA 59.087 59.087 58.671 0.416 RESID 48 (E): CB 29.436 29.436 29.886 -0.450 RESID 48 (E): H 8.227 8.227 7.987 0.240 RESID 49 (L): N 123.333 123.333 116.714 6.619 RESID 49 (L): HA 4.116 4.116 4.330 -0.214 RESID 49 (L): C 177.466 177.466 178.801 -1.335 RESID 49 (L): CA 57.929 57.929 57.254 0.675 RESID 49 (L): CB 42.643 42.643 42.060 0.583 RESID 49 (L): H 7.939 7.939 7.775 0.164 RESID 50 (K): N 114.639 114.639 117.116 -2.477 RESID 50 (K): HA 4.051 4.051 4.183 -0.132 RESID 50 (K): C 173.967 173.967 176.828 -2.861 RESID 50 (K): CA 55.960 55.960 56.939 -0.979 RESID 50 (K): CB 31.615 31.615 32.819 -1.204 RESID 50 (K): H 7.746 7.746 8.228 -0.482 RESID 51 (Q): N 120.082 120.082 115.749 4.333 RESID 51 (Q): HA 4.579 4.579 3.993 0.586 RESID 51 (Q): C 173.267 173.267 175.596 -2.329 RESID 51 (Q): CA 56.828 56.828 57.188 -0.360 RESID 51 (Q): CB 26.439 26.439 27.251 -0.812 RESID 51 (Q): H 8.057 8.057 7.796 0.261 RESID 52 (R): N 123.269 123.269 118.887 4.382 RESID 52 (R): HA 4.951 4.951 4.384 0.567 RESID 52 (R): C 172.109 172.109 174.660 -2.551 RESID 52 (R): CA 52.358 52.358 56.779 -4.421 RESID 52 (R): CB 34.449 34.449 29.873 4.576 RESID 52 (R): H 8.146 8.146 8.407 -0.261 RESID 53 (P): HA 3.942 3.942 4.496 -0.554 RESID 53 (P): C 177.456 177.456 178.042 -0.586 RESID 53 (P): CA 62.416 62.416 64.563 -2.147 RESID 53 (P): CB 32.547 32.547 31.541 1.006 RESID 54 (V): N 125.681 125.681 120.516 5.165 RESID 54 (V): HA 4.732 4.732 3.689 1.043 RESID 54 (V): C 174.627 174.627 176.912 -2.285 RESID 54 (V): CA 63.252 63.252 66.236 -2.983 RESID 54 (V): CB 32.246 32.246 31.727 0.519 RESID 54 (V): H 8.871 8.871 8.122 0.749 RESID 55 (D): N 117.827 117.827 117.390 0.437 RESID 55 (D): HA 4.257 4.257 4.684 -0.427 RESID 55 (D): C 176.255 176.255 178.486 -2.231 RESID 55 (D): CA 55.477 55.477 56.328 -0.851 RESID 55 (D): CB 41.176 41.176 40.809 0.367 RESID 55 (D): H 8.063 8.063 7.966 0.097 RESID 56 (K): N 119.330 119.330 119.202 0.128 RESID 56 (K): HA 4.261 4.261 4.110 0.151 RESID 56 (K): C 176.149 176.149 177.324 -1.175 RESID 56 (K): CA 59.494 59.494 56.834 2.660 RESID 56 (K): CB 32.755 32.755 32.936 -0.181 RESID 56 (K): H 7.071 7.071 7.948 -0.877 RESID 57 (G): N 107.729 107.729 108.962 -1.233 RESID 57 (G): C 170.742 170.742 174.390 -3.648 RESID 57 (G): CA 43.946 43.946 44.839 -0.893 RESID 57 (G): H 7.078 7.078 8.140 -1.062 RESID 58 (L): N 121.988 121.988 121.009 0.979 RESID 58 (L): HA 4.798 4.798 4.602 0.196 RESID 58 (L): C 173.446 173.446 176.051 -2.605 RESID 58 (L): CA 53.591 53.591 55.718 -2.127 RESID 58 (L): CB 47.742 47.742 42.404 5.338 RESID 58 (L): H 8.558 8.558 7.947 0.611 RESID 59 (I): N 121.051 121.051 116.366 4.685 RESID 59 (I): HA 4.754 4.754 4.683 0.071 RESID 59 (I): C 175.134 175.134 175.395 -0.261 RESID 59 (I): CA 59.809 59.809 59.822 -0.013 RESID 59 (I): CB 33.350 33.350 39.857 -6.507 RESID 59 (I): H 7.588 7.588 7.565 0.023 RESID 60 (L): N 123.383 123.383 123.917 -0.534 RESID 60 (L): HA 5.149 5.149 4.687 0.462 RESID 60 (L): C 173.283 173.283 175.043 -1.760 RESID 60 (L): CA 53.068 53.068 53.618 -0.550 RESID 60 (L): CB 44.011 44.011 44.901 -0.890 RESID 60 (L): H 8.085 8.085 8.068 0.017 RESID 61 (I): N 124.485 124.485 122.767 1.718 RESID 61 (I): HA 5.325 5.325 5.180 0.145 RESID 61 (I): C 171.260 171.260 173.738 -2.478 RESID 61 (I): CA 58.623 58.623 58.478 0.145 RESID 61 (I): CB 43.049 43.049 41.816 1.233 RESID 61 (I): H 9.220 9.220 8.302 0.918 RESID 62 (A): N 125.122 125.122 130.237 -5.115 RESID 62 (A): HA 5.169 5.169 4.841 0.328 RESID 62 (A): C 174.244 174.244 175.220 -0.976 RESID 62 (A): CA 50.801 50.801 50.324 0.477 RESID 62 (A): CB 24.610 24.610 22.390 2.220 RESID 62 (A): H 8.150 8.150 8.954 -0.804 RESID 63 (A): N 118.365 118.365 122.583 -4.218 RESID 63 (A): HA 4.133 4.133 5.145 -1.012 RESID 63 (A): C 175.974 175.974 177.025 -1.051 RESID 63 (A): CA 52.642 52.642 51.684 0.957 RESID 63 (A): CB 21.447 21.447 20.834 0.613 RESID 63 (A): H 7.854 7.854 8.462 -0.608 RESID 64 (N): N 109.697 109.697 116.294 -6.597 RESID 64 (N): HA 4.410 4.410 4.911 -0.501 RESID 64 (N): C 172.472 172.472 175.577 -3.105 RESID 64 (N): CA 52.031 52.031 51.961 0.070 RESID 64 (N): CB 39.882 39.882 40.669 -0.787 RESID 64 (N): H 7.219 7.219 8.002 -0.783 RESID 65 (Y): N 122.161 122.161 121.604 0.557 RESID 65 (Y): HA 3.796 3.796 4.334 -0.538 RESID 65 (Y): C 175.528 175.528 176.866 -1.338 RESID 65 (Y): CA 60.665 60.665 60.963 -0.298 RESID 65 (Y): CB 39.017 39.017 38.329 0.688 RESID 65 (Y): H 9.144 9.144 8.704 0.440 RESID 66 (E): N 119.993 119.993 117.848 2.145 RESID 66 (E): HA 3.550 3.550 4.128 -0.578 RESID 66 (E): C 177.870 177.870 177.518 0.352 RESID 66 (E): CA 60.267 60.267 59.291 0.976 RESID 66 (E): CB 28.180 28.180 28.760 -0.580 RESID 66 (E): H 8.524 8.524 8.608 -0.084 RESID 67 (Q): N 116.225 116.225 114.016 2.209 RESID 67 (Q): HA 3.968 3.968 4.414 -0.446 RESID 67 (Q): C 175.787 175.787 176.840 -1.053 RESID 67 (Q): CA 58.235 58.235 56.545 1.690 RESID 67 (Q): CB 29.709 29.709 29.295 0.414 RESID 67 (Q): H 7.584 7.584 7.642 -0.058 RESID 68 (L): N 116.389 116.389 119.956 -3.567 RESID 68 (L): HA 4.039 4.039 4.489 -0.450 RESID 68 (L): C 175.857 175.857 178.119 -2.262 RESID 68 (L): CA 55.366 55.366 55.473 -0.107 RESID 68 (L): CB 43.215 43.215 41.800 1.415 RESID 68 (L): H 7.078 7.078 7.996 -0.918 RESID 69 (K): N 120.060 120.060 119.890 0.170 RESID 69 (K): C 172.917 172.917 176.208 -3.291 RESID 69 (K): CA 60.864 60.864 59.217 1.647 RESID 69 (K): CB 30.362 30.362 32.208 -1.846 RESID 69 (K): H 7.033 7.033 7.912 -0.879 RESID 70 (P): HA 4.057 4.057 4.479 -0.422 RESID 70 (P): C 175.731 175.731 176.370 -0.639 RESID 70 (P): CA 64.923 64.923 63.218 1.704 RESID 70 (P): CB 31.155 31.155 32.237 -1.082 RESID 71 (Y): N 113.647 113.647 119.030 -5.383 RESID 71 (Y): HA 3.981 3.981 4.525 -0.544 RESID 71 (Y): C 173.808 173.808 174.018 -0.210 RESID 71 (Y): CA 58.761 58.761 59.000 -0.239 RESID 71 (Y): CB 39.992 39.992 39.510 0.482 RESID 71 (Y): H 7.980 7.980 7.716 0.264 RESID 72 (I): N 111.832 111.832 116.528 -4.696 RESID 72 (I): HA 4.841 4.841 4.245 0.596 RESID 72 (I): C 171.643 171.643 174.842 -3.199 RESID 72 (I): CA 59.436 59.436 59.461 -0.024 RESID 72 (I): CB 42.196 42.196 41.435 0.760 RESID 72 (I): H 7.229 7.229 7.272 -0.043 RESID 73 (D): N 120.903 120.903 122.651 -1.748 RESID 73 (D): HA 4.941 4.941 4.532 0.409 RESID 73 (D): C 173.021 173.021 175.899 -2.878 RESID 73 (D): CA 52.141 52.141 54.907 -2.766 RESID 73 (D): CB 41.300 41.300 41.926 -0.626 RESID 73 (D): H 8.401 8.401 8.675 -0.274 RESID 74 (D): N 123.004 123.004 120.521 2.483 RESID 74 (D): HA 4.879 4.879 4.688 0.191 RESID 74 (D): C 178.709 178.709 175.778 2.931 RESID 74 (D): CA 52.365 52.365 53.766 -1.401 RESID 74 (D): CB 41.747 41.747 40.124 1.623 RESID 74 (D): H 8.182 8.182 8.450 -0.268 RESID 75 (T): N 113.964 113.964 114.341 -0.377 RESID 75 (T): HA 3.906 3.906 4.295 -0.389 RESID 75 (T): C 174.512 174.512 175.782 -1.270 RESID 75 (T): CA 65.218 65.218 63.172 2.046 RESID 75 (T): CB 69.754 69.754 69.475 0.279 RESID 75 (T): H 8.637 8.637 7.608 1.029 RESID 76 (M): N 120.492 120.492 119.890 0.602 RESID 76 (M): HA 4.557 4.557 4.659 -0.102 RESID 76 (M): C 174.751 174.751 175.950 -1.199 RESID 76 (M): CA 56.146 56.146 56.181 -0.035 RESID 76 (M): CB 29.031 29.031 33.421 -4.390 RESID 76 (M): H 8.885 8.885 7.917 0.968 RESID 77 (L): N 123.094 123.094 122.847 0.247 RESID 77 (L): HA 4.526 4.526 4.309 0.217 RESID 77 (L): C 176.658 176.658 175.501 1.157 RESID 77 (L): CA 55.023 55.023 55.317 -0.294 RESID 77 (L): CB 42.544 42.544 42.579 -0.035 RESID 77 (L): H 7.255 7.255 7.669 -0.414 RESID 78 (T): N 115.997 115.997 117.697 -1.700 RESID 78 (T): HA 4.448 4.448 4.467 -0.019 RESID 78 (T): C 174.164 174.164 174.081 0.083 RESID 78 (T): CA 60.000 60.000 60.021 -0.021 RESID 78 (T): CB 71.404 71.404 71.020 0.384 RESID 78 (T): H 9.051 9.051 7.768 1.283 RESID 79 (D): N 122.460 122.460 123.302 -0.842 RESID 79 (D): HA 4.196 4.196 4.449 -0.253 RESID 79 (D): C 177.459 177.459 178.145 -0.686 RESID 79 (D): CA 58.036 58.036 57.255 0.781 RESID 79 (D): CB 39.497 39.497 40.688 -1.191 RESID 79 (D): H 8.851 8.851 8.692 0.159 RESID 80 (V): N 120.745 120.745 120.146 0.599 RESID 80 (V): HA 3.729 3.729 3.684 0.045 RESID 80 (V): C 177.490 177.490 177.290 0.200 RESID 80 (V): CA 65.525 65.525 65.342 0.183 RESID 80 (V): CB 31.835 31.835 31.853 -0.018 RESID 80 (V): H 7.901 7.901 7.339 0.562 RESID 81 (Q): N 122.889 122.889 119.254 3.635 RESID 81 (Q): HA 3.883 3.883 4.079 -0.196 RESID 81 (Q): C 178.087 178.087 177.766 0.321 RESID 81 (Q): CA 58.704 58.704 59.314 -0.610 RESID 81 (Q): CB 28.913 28.913 27.875 1.038 RESID 81 (Q): H 7.496 7.496 7.791 -0.295 RESID 82 (R): N 120.341 120.341 118.354 1.987 RESID 82 (R): HA 3.386 3.386 3.847 -0.461 RESID 82 (R): C 175.551 175.551 178.703 -3.152 RESID 82 (R): CA 60.338 60.338 58.509 1.829 RESID 82 (R): CB 29.903 29.903 28.849 1.054 RESID 82 (R): H 8.353 8.353 7.454 0.899 RESID 83 (E): N 119.915 119.915 119.733 0.182 RESID 83 (E): HA 4.100 4.100 4.063 0.037 RESID 83 (E): C 178.015 178.015 178.994 -0.979 RESID 83 (E): CA 59.418 59.418 59.609 -0.191 RESID 83 (E): CB 29.038 29.038 29.476 -0.438 RESID 83 (E): H 8.048 8.048 8.108 -0.060 RESID 84 (T): N 117.730 117.730 116.504 1.226 RESID 84 (T): HA 3.716 3.716 4.045 -0.329 RESID 84 (T): C 174.492 174.492 176.917 -2.425 RESID 84 (T): CA 66.232 66.232 67.372 -1.140 RESID 84 (T): CB 68.511 68.511 68.802 -0.291 RESID 84 (T): H 7.671 7.671 8.398 -0.727 RESID 85 (I): N 124.588 124.588 122.044 2.544 RESID 85 (I): HA 2.742 2.742 3.887 -1.145 RESID 85 (I): C 175.612 175.612 176.540 -0.928 RESID 85 (I): CA 63.623 63.623 64.447 -0.824 RESID 85 (I): CB 38.017 38.017 37.926 0.091 RESID 85 (I): H 6.983 6.983 8.465 -1.482 RESID 86 (F): N 116.293 116.293 119.118 -2.825 RESID 86 (F): HA 4.204 4.204 4.609 -0.405 RESID 86 (F): C 177.062 177.062 176.498 0.564 RESID 86 (F): CA 59.315 59.315 59.797 -0.482 RESID 86 (F): CB 36.873 36.873 40.044 -3.171 RESID 86 (F): H 8.145 8.145 8.158 -0.013 RESID 87 (S): N 114.633 114.633 113.575 1.058 RESID 87 (S): HA 4.390 4.390 4.296 0.094 RESID 87 (S): C 174.046 174.046 174.471 -0.425 RESID 87 (S): CA 60.671 60.671 59.757 0.914 RESID 87 (S): CB 63.237 63.237 64.127 -0.890 RESID 87 (S): H 7.833 7.833 8.421 -0.588 RESID 88 (R): N 121.555 121.555 121.608 -0.053 RESID 88 (R): HA 4.465 4.465 4.206 0.259 RESID 88 (R): C 173.240 173.240 175.035 -1.795 RESID 88 (R): CA 55.084 55.084 54.772 0.312 RESID 88 (R): CB 30.441 30.441 30.162 0.279 RESID 88 (R): H 7.616 7.616 7.890 -0.274 RESID 89 (W): N 120.876 120.876 124.228 -3.352 RESID 89 (W): HA 5.433 5.433 4.419 1.014 RESID 89 (W): C 173.605 173.605 174.394 -0.789 RESID 89 (W): CA 51.065 51.065 56.677 -5.612 RESID 89 (W): CB 33.355 33.355 27.606 5.749 RESID 89 (W): H 7.608 7.608 7.910 -0.302 RESID 90 (P): HA 4.485 4.485 4.495 -0.010 RESID 90 (P): C 175.311 175.311 176.780 -1.469 RESID 90 (P): CA 61.694 61.694 64.169 -2.475 RESID 90 (P): CB 34.413 34.413 32.860 1.553 RESID 91 (G): N 114.281 114.281 107.300 6.981 RESID 91 (G): C 171.114 171.114 173.437 -2.323 RESID 91 (G): CA 46.487 46.487 44.503 1.984 RESID 91 (G): H 9.473 9.473 8.066 1.407 RESID 92 (P): HA 4.527 4.527 4.189 0.338 RESID 92 (P): C 173.803 173.803 177.403 -3.600 RESID 92 (P): CA 63.037 63.037 64.192 -1.155 RESID 92 (P): CB 29.092 29.092 32.244 -3.152 RESID 93 (V): N 125.784 125.784 117.083 8.701 RESID 93 (V): HA 4.258 4.258 4.048 0.210 RESID 93 (V): C 171.889 171.889 175.581 -3.692 RESID 93 (V): CA 62.170 62.170 61.669 0.501 RESID 93 (V): CB 34.234 34.234 32.723 1.511 RESID 93 (V): H 8.807 8.807 7.524 1.283 RESID 94 (T): N 129.210 129.210 123.607 5.603 RESID 94 (T): HA 4.978 4.978 4.439 0.539 RESID 94 (T): C 171.973 171.973 173.312 -1.339 RESID 94 (T): CA 60.880 60.880 63.044 -2.164 RESID 94 (T): CB 69.782 69.782 69.829 -0.047 RESID 94 (T): H 8.902 8.902 8.334 0.568 RESID 95 (F): N 125.763 125.763 123.562 2.201 RESID 95 (F): HA 5.570 5.570 4.916 0.654 RESID 95 (F): C 174.118 174.118 174.506 -0.388 RESID 95 (F): CA 56.558 56.558 56.291 0.267 RESID 95 (F): CB 44.415 44.415 42.978 1.437 RESID 95 (F): H 9.750 9.750 8.243 1.507 RESID 96 (V): N 122.662 122.662 121.717 0.945 RESID 96 (V): HA 4.527 4.527 4.418 0.109 RESID 96 (V): C 174.794 174.794 175.134 -0.340 RESID 96 (V): CA 62.134 62.134 62.197 -0.063 RESID 96 (V): CB 32.127 32.127 31.213 0.913 RESID 96 (V): H 8.896 8.896 8.464 0.432 RESID 97 (F): N 132.248 132.248 128.207 4.041 RESID 97 (F): HA 4.857 4.857 4.881 -0.024 RESID 97 (F): C 171.456 171.456 174.326 -2.870 RESID 97 (F): CA 55.502 55.502 55.993 -0.492 RESID 97 (F): CB 42.120 42.120 40.371 1.749 RESID 97 (F): H 9.319 9.319 8.514 0.805 RESID 98 (P): HA 3.884 3.884 4.892 -1.008 RESID 98 (P): C 172.793 172.793 176.256 -3.463 RESID 98 (P): CA 63.497 63.497 62.223 1.274 RESID 98 (P): CB 32.208 32.208 31.185 1.023 RESID 99 (A): N 126.126 126.126 129.046 -2.920 RESID 99 (A): HA 5.181 5.181 4.170 1.011 RESID 99 (A): C 173.850 173.850 176.293 -2.443 RESID 99 (A): CA 48.477 48.477 50.144 -1.667 RESID 99 (A): CB 20.123 20.123 18.558 1.565 RESID 99 (A): H 8.243 8.243 7.771 0.472 RESID 100 (P): C 175.808 175.808 176.339 -0.531 RESID 100 (P): CA 61.719 61.719 62.485 -0.766 RESID 100 (P): CB 33.022 33.022 32.537 0.485 RESID 101 (A): N 123.863 123.863 123.494 0.369 RESID 101 (A): HA 4.009 4.009 4.046 -0.037 RESID 101 (A): C 176.502 176.502 178.087 -1.585 RESID 101 (A): CA 54.332 54.332 54.484 -0.152 RESID 101 (A): CB 18.247 18.247 18.600 -0.353 RESID 101 (A): H 8.817 8.817 8.447 0.370 RESID 102 (T): N 135.451 135.451 109.404 26.047 RESID 102 (T): HA 3.883 3.883 4.093 -0.210 RESID 102 (T): C 174.834 174.834 175.122 -0.288 RESID 102 (T): CA 61.910 61.910 63.576 -1.666 RESID 102 (T): CB 68.732 68.732 68.323 0.409 RESID 102 (T): H 6.937 6.937 7.782 -0.845 RESID 103 (T): N 125.315 125.315 116.785 8.530 RESID 103 (T): HA 4.283 4.283 4.325 -0.042 RESID 103 (T): C 170.368 170.368 173.533 -3.165 RESID 103 (T): CA 62.058 62.058 60.554 1.504 RESID 103 (T): CB 68.276 68.276 68.927 -0.651 RESID 103 (T): H 7.700 7.700 7.512 0.188 RESID 104 (P): C 176.665 176.665 175.951 0.714 RESID 104 (P): CA 62.856 62.856 63.480 -0.624 RESID 104 (P): CB 30.340 30.340 32.392 -2.052 RESID 105 (R): N 123.437 123.437 115.435 8.002 RESID 105 (R): HA 4.698 4.698 4.318 0.380 RESID 105 (R): C 177.178 177.178 176.327 0.851 RESID 105 (R): CA 55.813 55.813 56.289 -0.476 RESID 105 (R): CB 30.248 30.248 30.467 -0.219 RESID 105 (R): H 8.871 8.871 7.903 0.968 RESID 106 (W): N 115.137 115.137 119.593 -4.456 RESID 106 (W): HA 4.473 4.473 4.611 -0.138 RESID 106 (W): C 173.869 173.869 176.119 -2.250 RESID 106 (W): CA 58.917 58.917 58.214 0.703 RESID 106 (W): CB 25.124 25.124 29.011 -3.887 RESID 106 (W): H 6.556 6.556 7.569 -1.013 RESID 107 (L): N 119.252 119.252 112.208 7.044 RESID 107 (L): HA 4.663 4.663 4.574 0.089 RESID 107 (L): C 175.213 175.213 176.671 -1.458 RESID 107 (L): CA 53.023 53.023 55.887 -2.864 RESID 107 (L): CB 45.941 45.941 41.300 4.641 RESID 107 (L): H 7.048 7.048 7.637 -0.589 RESID 108 (T): N 106.849 106.849 110.242 -3.393 RESID 108 (T): HA 4.240 4.240 4.848 -0.608 RESID 108 (T): C 178.353 178.353 175.048 3.305 RESID 108 (T): CA 63.325 63.325 62.717 0.608 RESID 108 (T): CB 69.149 69.149 72.062 -2.913 RESID 108 (T): H 7.240 7.240 7.405 -0.165 RESID 109 (G): N 113.488 113.488 110.242 3.246 RESID 109 (G): C 174.689 174.689 173.896 0.793 RESID 109 (G): CA 46.182 46.182 46.779 -0.597 RESID 109 (G): H 8.415 8.415 8.458 -0.043 RESID 110 (R): N 124.617 124.617 117.168 7.449 RESID 110 (R): HA 4.258 4.258 4.323 -0.065 RESID 110 (R): C 173.194 173.194 174.136 -0.942 RESID 110 (R): CA 56.244 56.244 56.346 -0.102 RESID 110 (R): CB 29.134 29.134 31.688 -2.554 RESID 110 (R): H 8.609 8.609 7.829 0.780 RESID 111 (F): N 122.359 122.359 117.272 5.087 RESID 111 (F): HA 4.569 4.569 4.659 -0.090 RESID 111 (F): C 173.290 173.290 175.470 -2.180 RESID 111 (F): CA 57.377 57.377 55.936 1.441 RESID 111 (F): CB 40.943 40.943 40.901 0.042 RESID 111 (F): H 7.214 7.214 7.784 -0.570 RESID 112 (D): N 123.218 123.218 121.045 2.173 RESID 112 (D): HA 5.128 5.128 4.727 0.401 RESID 112 (D): C 173.995 173.995 174.884 -0.889 RESID 112 (D): CA 52.968 52.968 53.254 -0.286 RESID 112 (D): CB 39.898 39.898 38.634 1.264 RESID 112 (D): H 8.633 8.633 8.695 -0.062 RESID 113 (S): N 113.789 113.789 115.739 -1.950 RESID 113 (S): HA 5.201 5.201 5.266 -0.065 RESID 113 (S): C 170.482 170.482 172.972 -2.490 RESID 113 (S): CA 56.655 56.655 57.855 -1.200 RESID 113 (S): CB 66.545 66.545 65.993 0.552 RESID 113 (S): H 7.334 7.334 7.874 -0.540 RESID 114 (L): N 123.585 123.585 124.320 -0.735 RESID 114 (L): HA 4.607 4.607 4.727 -0.120 RESID 114 (L): C 172.006 172.006 175.375 -3.369 RESID 114 (L): CA 54.393 54.393 53.874 0.519 RESID 114 (L): CB 47.897 47.897 45.434 2.463 RESID 114 (L): H 9.596 9.596 9.116 0.480 RESID 115 (A): N 134.098 134.098 127.396 6.702 RESID 115 (A): HA 5.040 5.040 4.445 0.595 RESID 115 (A): C 174.244 174.244 175.880 -1.636 RESID 115 (A): CA 50.771 50.771 52.223 -1.452 RESID 115 (A): CB 20.440 20.440 19.171 1.269 RESID 115 (A): H 8.710 8.710 8.783 -0.073 RESID 116 (V): N 114.917 114.917 124.291 -9.374 RESID 116 (V): HA 5.804 5.804 4.956 0.848 RESID 116 (V): C 173.384 173.384 173.570 -0.186 RESID 116 (V): CA 58.466 58.466 60.771 -2.305 RESID 116 (V): CB 35.919 35.919 36.803 -0.884 RESID 116 (V): H 9.200 9.200 8.582 0.618 RESID 117 (R): N 123.415 123.415 123.968 -0.553 RESID 117 (R): HA 4.957 4.957 4.813 0.144 RESID 117 (R): C 171.643 171.643 173.552 -1.909 RESID 117 (R): CA 57.332 57.332 54.686 2.646 RESID 117 (R): CB 37.434 37.434 35.012 2.422 RESID 117 (R): H 8.914 8.914 8.985 -0.071 RESID 118 (V): HA 3.768 3.768 5.214 -1.446 RESID 118 (V): C 172.451 172.451 174.949 -2.498 RESID 118 (V): CA 60.850 60.850 60.583 0.267 RESID 118 (V): CB 30.634 30.634 33.879 -3.245 RESID 119 (T): N 119.817 119.817 119.383 0.434 RESID 119 (T): HA 4.445 4.445 4.706 -0.261 RESID 119 (T): C 169.695 169.695 172.341 -2.646 RESID 119 (T): CA 60.303 60.303 60.531 -0.228 RESID 119 (T): CB 69.547 69.547 71.509 -1.962 RESID 119 (T): H 7.220 7.220 8.474 -1.254 RESID 120 (D): N 123.103 123.103 122.880 0.223 RESID 120 (D): HA 4.430 4.430 4.970 -0.540 RESID 120 (D): C 176.222 176.222 174.726 1.496 RESID 120 (D): CA 51.852 51.852 54.182 -2.330 RESID 120 (D): CB 41.222 41.222 40.713 0.509 RESID 120 (D): H 8.543 8.543 8.702 -0.159 RESID 121 (H): N 130.229 130.229 120.105 10.124 RESID 121 (H): C 173.663 173.663 173.331 0.332 RESID 121 (H): CA 56.695 56.695 56.551 0.144 RESID 121 (H): CB 31.574 31.574 30.047 1.527 RESID 121 (H): H 8.748 8.748 8.679 0.069 RESID 122 (P): HA 3.819 3.819 4.540 -0.721 RESID 122 (P): C 173.058 173.058 177.297 -4.239 RESID 122 (P): CA 65.226 65.226 61.619 3.607 RESID 122 (P): CB 32.133 32.133 32.898 -0.764 RESID 123 (L): N 123.630 123.630 120.270 3.360 RESID 123 (L): HA 4.275 4.275 4.193 0.082 RESID 123 (L): C 176.924 176.924 178.271 -1.347 RESID 123 (L): CA 57.006 57.006 55.730 1.276 RESID 123 (L): CB 42.237 42.237 41.817 0.420 RESID 123 (L): H 8.740 8.740 8.422 0.318 RESID 124 (V): N 121.948 121.948 118.569 3.379 RESID 124 (V): HA 3.185 3.185 3.692 -0.507 RESID 124 (V): C 176.687 176.687 177.424 -0.737 RESID 124 (V): CA 66.715 66.715 66.136 0.579 RESID 124 (V): CB 31.223 31.223 31.225 -0.002 RESID 124 (V): H 7.485 7.485 7.800 -0.315 RESID 125 (V): N 120.958 120.958 118.540 2.418 RESID 125 (V): HA 3.130 3.130 3.629 -0.499 RESID 125 (V): C 175.870 175.870 177.312 -1.442 RESID 125 (V): CA 67.653 67.653 66.828 0.825 RESID 125 (V): CB 31.800 31.800 30.438 1.362 RESID 125 (V): H 8.539 8.539 7.342 1.197 RESID 126 (A): N 121.912 121.912 122.055 -0.143 RESID 126 (A): HA 3.986 3.986 3.926 0.060 RESID 126 (A): C 179.476 179.476 179.774 -0.298 RESID 126 (A): CA 55.299 55.299 55.007 0.292 RESID 126 (A): CB 18.011 18.011 18.067 -0.056 RESID 126 (A): H 7.445 7.445 8.212 -0.767 RESID 127 (L): N 123.493 123.493 119.273 4.220 RESID 127 (L): HA 3.956 3.956 4.193 -0.237 RESID 127 (L): C 176.544 176.544 178.663 -2.119 RESID 127 (L): CA 58.538 58.538 57.544 0.994 RESID 127 (L): CB 42.361 42.361 41.930 0.431 RESID 127 (L): H 8.669 8.669 7.843 0.826 RESID 128 (C): N 118.765 118.765 118.534 0.231 RESID 128 (C): HA 4.196 4.196 4.465 -0.269 RESID 128 (C): C 177.798 177.798 177.517 0.281 RESID 128 (C): CA 65.208 65.208 61.403 3.805 RESID 128 (C): CB 26.945 26.945 26.399 0.546 RESID 128 (C): H 9.001 9.001 8.871 0.130 RESID 129 (Q): N 122.609 122.609 120.581 2.028 RESID 129 (Q): HA 3.804 3.804 3.988 -0.184 RESID 129 (Q): C 176.678 176.678 178.011 -1.333 RESID 129 (Q): CA 59.381 59.381 58.616 0.765 RESID 129 (Q): CB 28.109 28.109 27.218 0.891 RESID 129 (Q): H 8.853 8.853 9.033 -0.180 RESID 130 (A): N 122.827 122.827 122.421 0.406 RESID 130 (A): HA 4.057 4.057 4.088 -0.031 RESID 130 (A): C 177.984 177.984 179.656 -1.672 RESID 130 (A): CA 54.528 54.528 54.505 0.023 RESID 130 (A): CB 18.767 18.767 18.120 0.647 RESID 130 (A): H 7.779 7.779 7.731 0.048 RESID 131 (Y): N 120.835 120.835 119.902 0.933 RESID 131 (Y): HA 4.449 4.449 4.230 0.219 RESID 131 (Y): C 175.445 175.445 177.189 -1.744 RESID 131 (Y): CA 57.732 57.732 59.825 -2.093 RESID 131 (Y): CB 39.526 39.526 38.982 0.544 RESID 131 (Y): H 8.961 8.961 7.871 1.090 RESID 132 (G): N 105.241 105.241 104.450 0.791 RESID 132 (G): C 171.502 171.502 174.011 -2.509 RESID 132 (G): CA 44.783 44.783 45.180 -0.397 RESID 132 (G): H 8.031 8.031 7.992 0.039 RESID 133 (K): N 120.840 120.840 118.745 2.095 RESID 133 (K): HA 4.594 4.594 4.782 -0.188 RESID 133 (K): C 169.249 169.249 174.004 -4.755 RESID 133 (K): CA 54.472 54.472 53.217 1.255 RESID 133 (K): CB 33.454 33.454 35.205 -1.750 RESID 133 (K): H 7.577 7.577 7.556 0.021 RESID 134 (P): HA 4.733 4.733 4.300 0.433 RESID 134 (P): C 171.449 171.449 175.548 -4.099 RESID 134 (P): CA 62.111 62.111 63.590 -1.479 RESID 134 (P): CB 33.825 33.825 32.339 1.486 RESID 135 (L): N 113.273 113.273 120.440 -7.167 RESID 135 (L): HA 4.799 4.799 5.021 -0.222 RESID 135 (L): C 177.456 177.456 175.628 1.828 RESID 135 (L): CA 52.729 52.729 53.296 -0.567 RESID 135 (L): CB 45.694 45.694 46.208 -0.513 RESID 135 (L): H 8.047 8.047 8.381 -0.334 RESID 136 (V): N 121.108 121.108 123.590 -2.482 RESID 136 (V): HA 4.373 4.373 4.065 0.308 RESID 136 (V): C 174.541 174.541 174.351 0.190 RESID 136 (V): CA 63.623 63.623 62.475 1.148 RESID 136 (V): CB 32.755 32.755 32.539 0.216 RESID 136 (V): H 7.445 7.445 8.183 -0.738 RESID 137 (S): N 122.661 122.661 121.906 0.755 RESID 137 (S): HA 4.884 4.884 4.908 -0.024 RESID 137 (S): C 172.078 172.078 173.717 -1.639 RESID 137 (S): CA 58.578 58.578 56.529 2.049 RESID 137 (S): CB 66.225 66.225 63.946 2.279 RESID 137 (S): H 8.949 8.949 8.466 0.483 RESID 138 (T): N 123.977 123.977 122.467 1.510 RESID 138 (T): HA 4.732 4.732 4.633 0.099 RESID 138 (T): C 171.239 171.239 173.546 -2.307 RESID 138 (T): CA 59.571 59.571 60.193 -0.622 RESID 138 (T): CB 69.570 69.570 71.623 -2.053 RESID 138 (T): H 8.361 8.361 8.893 -0.532 RESID 139 (S): HA 4.097 4.097 4.438 -0.341 RESID 139 (S): C 174.145 174.145 174.847 -0.702 RESID 139 (S): CA 60.310 60.310 59.338 0.972 RESID 139 (S): CB 63.580 63.580 63.615 -0.035 RESID 140 (A): N 127.002 127.002 127.693 -0.691 RESID 140 (A): HA 4.292 4.292 4.382 -0.090 RESID 140 (A): C 171.873 171.873 175.809 -3.936 RESID 140 (A): CA 51.170 51.170 52.077 -0.907 RESID 140 (A): CB 17.031 17.031 17.765 -0.734 RESID 140 (A): H 8.890 8.890 8.802 0.088 RESID 141 (N): N 122.123 122.123 119.692 2.431 RESID 141 (N): HA 4.977 4.977 4.938 0.039 RESID 141 (N): C 173.216 173.216 173.761 -0.545 RESID 141 (N): CA 53.779 53.779 52.490 1.289 RESID 141 (N): CB 40.556 40.556 40.516 0.040 RESID 141 (N): H 7.493 7.493 8.038 -0.545 RESID 142 (L): N 123.208 123.208 119.576 3.632 RESID 142 (L): HA 4.275 4.275 4.738 -0.463 RESID 142 (L): C 176.482 176.482 177.165 -0.683 RESID 142 (L): CA 53.429 53.429 53.335 0.094 RESID 142 (L): CB 41.651 41.651 45.160 -3.509 RESID 142 (L): H 8.213 8.213 8.297 -0.084 RESID 143 (S): N 117.319 117.319 114.415 2.904 RESID 143 (S): HA 3.992 3.992 4.351 -0.359 RESID 143 (S): C 175.186 175.186 175.436 -0.250 RESID 143 (S): CA 60.151 60.151 60.657 -0.506 RESID 143 (S): CB 62.682 62.682 63.437 -0.755 RESID 143 (S): H 8.935 8.935 8.406 0.529 RESID 144 (G): N 116.524 116.524 107.262 9.262 RESID 144 (G): C 172.244 172.244 173.361 -1.117 RESID 144 (G): CA 45.389 45.389 45.010 0.379 RESID 144 (G): H 8.898 8.898 7.949 0.949 RESID 145 (L): N 124.304 124.304 123.271 1.033 RESID 145 (L): HA 4.782 4.782 4.686 0.096 RESID 145 (L): C 172.917 172.917 175.181 -2.264 RESID 145 (L): CA 52.557 52.557 52.273 0.284 RESID 145 (L): CB 40.319 40.319 42.683 -2.364 RESID 145 (L): H 7.930 7.930 7.586 0.344 RESID 147 (P): C 175.700 175.700 176.345 -0.645 RESID 147 (P): CA 62.617 62.617 62.183 0.434 RESID 147 (P): CB 32.576 32.576 32.845 -0.269 RESID 148 (C): N 122.919 122.919 119.721 3.198 RESID 148 (C): HA 4.473 4.473 4.558 -0.085 RESID 148 (C): C 174.213 174.213 175.009 -0.796 RESID 148 (C): CA 60.338 60.338 56.201 4.137 RESID 148 (C): CB 31.176 31.176 28.081 3.095 RESID 148 (C): H 8.380 8.380 8.177 0.203 RESID 149 (R): N 123.553 123.553 124.774 -1.221 RESID 149 (R): HA 4.468 4.468 4.016 0.452 RESID 149 (R): C 173.394 173.394 174.931 -1.537 RESID 149 (R): CA 57.222 57.222 57.767 -0.545 RESID 149 (R): CB 32.420 32.420 30.050 2.370 RESID 149 (R): H 9.767 9.767 8.093 1.674 RESID 150 (T): N 108.055 108.055 106.359 1.696 RESID 150 (T): HA 4.905 4.905 3.759 1.146 RESID 150 (T): C 172.896 172.896 174.477 -1.581 RESID 150 (T): CA 58.419 58.419 59.774 -1.355 RESID 150 (T): CB 73.440 73.440 71.832 1.608 RESID 150 (T): H 7.056 7.056 6.832 0.224 RESID 151 (V): N 122.603 122.603 117.346 5.257 RESID 151 (V): C 175.607 175.607 176.788 -1.181 RESID 151 (V): CA 66.251 66.251 65.365 0.886 RESID 151 (V): CB 31.676 31.676 31.388 0.288 RESID 151 (V): H 8.697 8.697 8.781 -0.084 RESID 152 (D): N 120.304 120.304 119.000 1.304 RESID 152 (D): HA 4.208 4.208 4.258 -0.050 RESID 152 (D): C 178.056 178.056 177.893 0.163 RESID 152 (D): CA 57.609 57.609 56.803 0.806 RESID 152 (D): CB 40.096 40.096 40.464 -0.368 RESID 152 (D): H 8.060 8.060 7.862 0.198 RESID 153 (E): N 122.287 122.287 120.756 1.531 RESID 153 (E): HA 3.974 3.974 3.985 -0.011 RESID 153 (E): C 177.497 177.497 178.476 -0.979 RESID 153 (E): CA 59.610 59.610 59.396 0.214 RESID 153 (E): CB 29.286 29.286 29.289 -0.003 RESID 153 (E): H 7.752 7.752 8.078 -0.326 RESID 154 (V): N 121.854 121.854 119.848 2.006 RESID 154 (V): HA 3.917 3.917 3.706 0.211 RESID 154 (V): C 176.989 176.989 177.921 -0.932 RESID 154 (V): CA 66.407 66.407 66.149 0.258 RESID 154 (V): CB 30.880 30.880 31.843 -0.963 RESID 154 (V): H 7.534 7.534 7.683 -0.149 RESID 155 (R): N 120.258 120.258 119.675 0.583 RESID 155 (R): HA 3.806 3.806 4.447 -0.641 RESID 155 (R): C 177.648 177.648 178.517 -0.869 RESID 155 (R): CA 58.904 58.904 58.566 0.338 RESID 155 (R): CB 29.825 29.825 30.072 -0.246 RESID 155 (R): H 8.180 8.180 7.862 0.318 RESID 156 (A): N 123.373 123.373 122.672 0.701 RESID 156 (A): HA 3.998 3.998 4.082 -0.084 RESID 156 (A): C 177.874 177.874 179.446 -1.572 RESID 156 (A): CA 54.785 54.785 54.593 0.192 RESID 156 (A): CB 18.125 18.125 18.414 -0.289 RESID 156 (A): H 7.762 7.762 8.232 -0.470 RESID 157 (Q): N 117.053 117.053 116.790 0.263 RESID 157 (Q): HA 3.898 3.898 4.195 -0.297 RESID 157 (Q): C 175.684 175.684 177.205 -1.521 RESID 157 (Q): CA 59.242 59.242 57.942 1.300 RESID 157 (Q): CB 30.256 30.256 29.377 0.879 RESID 157 (Q): H 7.542 7.542 8.420 -0.878 RESID 158 (F): N 115.624 115.624 119.414 -3.790 RESID 158 (F): HA 4.007 4.007 4.752 -0.745 RESID 158 (F): C 174.990 174.990 175.763 -0.773 RESID 158 (F): CA 58.835 58.835 58.711 0.124 RESID 158 (F): CB 38.720 38.720 41.096 -2.376 RESID 158 (F): H 8.819 8.819 8.147 0.672 RESID 159 (G): N 111.409 111.409 107.351 4.058 RESID 159 (G): C 173.290 173.290 174.416 -1.126 RESID 159 (G): CA 44.494 44.494 44.804 -0.310 RESID 159 (G): H 7.449 7.449 7.773 -0.324 RESID 160 (A): N 124.308 124.308 123.549 0.759 RESID 160 (A): HA 3.801 3.801 4.307 -0.506 RESID 160 (A): C 177.072 177.072 178.161 -1.089 RESID 160 (A): CA 55.117 55.117 54.640 0.477 RESID 160 (A): CB 18.583 18.583 19.127 -0.544 RESID 160 (A): H 8.404 8.404 7.621 0.783 RESID 161 (A): N 119.400 119.400 116.723 2.677 RESID 161 (A): HA 4.386 4.386 3.911 0.475 RESID 161 (A): C 176.067 176.067 176.031 0.036 RESID 161 (A): CA 51.133 51.133 52.621 -1.488 RESID 161 (A): CB 18.726 18.726 17.892 0.834 RESID 161 (A): H 8.386 8.386 8.447 -0.061 RESID 162 (F): N 127.462 127.462 113.599 13.863 RESID 162 (F): HA 4.360 4.360 4.608 -0.248 RESID 162 (F): C 172.700 172.700 174.187 -1.487 RESID 162 (F): CA 57.939 57.939 59.241 -1.302 RESID 162 (F): CB 40.230 40.230 38.815 1.415 RESID 162 (F): H 7.581 7.581 7.910 -0.329 RESID 163 (P): HA 4.335 4.335 4.598 -0.263 RESID 163 (P): C 173.089 173.089 175.027 -1.938 RESID 163 (P): CA 63.211 63.211 63.458 -0.247 RESID 163 (P): CB 31.047 31.047 30.145 0.902 RESID 164 (V): N 124.556 124.556 112.195 12.361 RESID 164 (V): HA 4.954 4.954 4.473 0.481 RESID 164 (V): C 173.228 173.228 174.084 -0.856 RESID 164 (V): CA 58.672 58.672 59.063 -0.391 RESID 164 (V): CB 35.060 35.060 35.514 -0.454 RESID 164 (V): H 8.047 8.047 7.454 0.593 RESID 165 (V): N 132.621 132.621 118.142 14.479 RESID 165 (V): HA 4.383 4.383 4.530 -0.147 RESID 165 (V): C 171.674 171.674 174.070 -2.396 RESID 165 (V): CA 59.631 59.631 59.520 0.111 RESID 165 (V): CB 32.569 32.569 30.784 1.785 RESID 165 (V): H 8.854 8.854 8.401 0.453 RESID 166 (P): HA 4.116 4.116 4.315 -0.199 RESID 166 (P): C 174.005 174.005 176.626 -2.621 RESID 166 (P): CA 62.670 62.670 63.924 -1.254 RESID 166 (P): CB 32.127 32.127 32.251 -0.124 RESID 167 (G): N 106.326 106.326 109.429 -3.103 RESID 167 (G): C 170.058 170.058 172.383 -2.325 RESID 167 (G): CA 44.270 44.270 45.066 -0.797 RESID 167 (G): H 7.099 7.099 8.184 -1.085 RESID 168 (E): N 119.375 119.375 118.651 0.724 RESID 168 (E): HA 4.939 4.939 4.819 0.120 RESID 168 (E): C 176.492 176.492 174.518 1.974 RESID 168 (E): CA 54.669 54.669 56.069 -1.400 RESID 168 (E): CB 32.544 32.544 31.874 0.670 RESID 168 (E): H 8.534 8.534 8.461 0.073 RESID 169 (T): N 113.112 113.112 117.428 -4.316 RESID 169 (T): HA 4.436 4.436 4.537 -0.101 RESID 169 (T): C 173.498 173.498 175.972 -2.474 RESID 169 (T): CA 61.481 61.481 61.533 -0.052 RESID 169 (T): CB 70.152 70.152 69.976 0.176 RESID 169 (T): H 8.724 8.724 8.195 0.529 RESID 170 (G): N 108.019 108.019 110.037 -2.018 RESID 170 (G): C 173.724 173.724 174.364 -0.640 RESID 170 (G): CA 46.089 46.089 45.651 0.438 RESID 170 (G): H 8.407 8.407 8.487 -0.080 RESID 171 (G): N 108.426 108.426 107.711 0.715 RESID 171 (G): C 173.321 173.321 174.126 -0.805 RESID 171 (G): CA 45.900 45.900 44.539 1.361 RESID 171 (G): H 7.918 7.918 8.292 -0.374 RESID 172 (R): N 121.603 121.603 120.700 0.903 RESID 172 (R): HA 4.282 4.282 4.509 -0.227 RESID 172 (R): C 175.010 175.010 175.781 -0.771 RESID 172 (R): CA 56.194 56.194 55.194 1.000 RESID 172 (R): CB 30.604 30.604 30.736 -0.132 RESID 172 (R): H 8.005 8.005 8.306 -0.301 RESID 173 (L): N 123.359 123.359 123.931 -0.572 RESID 173 (L): HA 4.197 4.197 4.340 -0.143 RESID 173 (L): C 175.601 175.601 177.186 -1.585 RESID 173 (L): CA 56.128 56.128 54.622 1.506 RESID 173 (L): CB 42.844 42.844 42.685 0.159 RESID 173 (L): H 8.458 8.458 8.400 0.058 RESID 174 (N): N 118.703 118.703 120.875 -2.172 RESID 174 (N): HA 5.082 5.082 4.968 0.114 RESID 174 (N): C 170.928 170.928 173.959 -3.031 RESID 174 (N): CA 51.065 51.065 51.494 -0.429 RESID 174 (N): CB 39.723 39.723 38.579 1.144 RESID 174 (N): H 7.920 7.920 8.446 -0.526 RESID 175 (P): HA 5.107 5.107 4.411 0.696 RESID 175 (P): C 174.798 174.798 176.118 -1.320 RESID 175 (P): CA 62.540 62.540 63.944 -1.404 RESID 175 (P): CB 32.325 32.325 32.205 0.120 RESID 176 (S): N 119.226 119.226 113.487 5.739 RESID 176 (S): HA 4.107 4.107 4.578 -0.471 RESID 176 (S): C 173.269 173.269 173.756 -0.487 RESID 176 (S): CA 59.755 59.755 57.815 1.940 RESID 176 (S): CB 64.075 64.075 65.317 -1.242 RESID 176 (S): H 8.429 8.429 7.629 0.800 RESID 177 (E): N 127.233 127.233 124.921 2.312 RESID 177 (E): HA 4.527 4.527 4.323 0.204 RESID 177 (E): C 172.752 172.752 175.927 -3.175 RESID 177 (E): CA 56.133 56.133 57.372 -1.239 RESID 177 (E): CB 31.251 31.251 30.383 0.868 RESID 177 (E): H 8.075 8.075 8.676 -0.601 RESID 178 (I): N 124.536 124.536 115.929 8.607 RESID 178 (I): HA 4.773 4.773 4.419 0.354 RESID 178 (I): C 174.097 174.097 175.623 -1.526 RESID 178 (I): CA 60.257 60.257 61.033 -0.776 RESID 178 (I): CB 39.202 39.202 38.499 0.703 RESID 178 (I): H 8.388 8.388 7.769 0.619 RESID 179 (R): N 127.001 127.001 123.887 3.114 RESID 179 (R): HA 4.888 4.888 4.649 0.239 RESID 179 (R): C 173.066 173.066 174.541 -1.475 RESID 179 (R): CA 53.857 53.857 53.279 0.578 RESID 179 (R): CB 35.040 35.040 34.850 0.190 RESID 179 (R): H 8.859 8.859 8.400 0.459 RESID 180 (D): N 123.986 123.986 121.818 2.168 RESID 180 (D): HA 4.450 4.450 4.733 -0.283 RESID 180 (D): C 176.171 176.171 176.548 -0.377 RESID 180 (D): CA 54.502 54.502 54.642 -0.140 RESID 180 (D): CB 43.459 43.459 40.535 2.925 RESID 180 (D): H 8.727 8.727 8.926 -0.199 RESID 181 (A): N 130.994 130.994 128.068 2.926 RESID 181 (A): HA 3.517 3.517 3.971 -0.454 RESID 181 (A): C 175.373 175.373 178.171 -2.798 RESID 181 (A): CA 55.196 55.196 54.252 0.945 RESID 181 (A): CB 18.266 18.266 18.201 0.065 RESID 181 (A): H 8.741 8.741 8.331 0.410 RESID 182 (L): N 114.377 114.377 116.807 -2.430 RESID 182 (L): HA 4.019 4.019 4.154 -0.135 RESID 182 (L): C 178.118 178.118 178.594 -0.476 RESID 182 (L): CA 56.586 56.586 57.081 -0.495 RESID 182 (L): CB 41.092 41.092 41.344 -0.252 RESID 182 (L): H 8.324 8.324 8.154 0.170 RESID 183 (T): N 107.179 107.179 109.825 -2.646 RESID 183 (T): HA 4.397 4.397 4.398 -0.001 RESID 183 (T): C 175.103 175.103 175.524 -0.421 RESID 183 (T): CA 61.290 61.290 62.104 -0.814 RESID 183 (T): CB 71.039 71.039 70.534 0.505 RESID 183 (T): H 7.582 7.582 7.614 -0.032 RESID 184 (G): N 112.846 112.846 112.241 0.605 RESID 184 (G): C 172.192 172.192 173.555 -1.363 RESID 184 (G): CA 45.794 45.794 45.483 0.310 RESID 184 (G): H 8.382 8.382 8.458 -0.076 RESID 185 (E): N 122.081 122.081 117.612 4.469 RESID 185 (E): HA 4.180 4.180 4.795 -0.615 RESID 185 (E): C 174.503 174.503 176.227 -1.724 RESID 185 (E): CA 55.488 55.488 54.860 0.628 RESID 185 (E): CB 31.102 31.102 31.786 -0.684 RESID 185 (E): H 7.937 7.937 8.089 -0.152 RESID 186 (L): N 122.997 122.997 119.341 3.656 RESID 186 (L): HA 4.271 4.271 4.519 -0.248 RESID 186 (L): C 175.746 175.746 176.651 -0.905 RESID 186 (L): CA 56.077 56.077 55.156 0.921 RESID 186 (L): CB 41.827 41.827 42.539 -0.712 RESID 186 (L): H 8.615 8.615 8.340 0.275 RESID 187 (F): N 127.401 127.401 121.631 5.770 RESID 187 (F): HA 4.390 4.390 4.792 -0.402 RESID 187 (F): C 173.366 173.366 174.815 -1.449 RESID 187 (F): CA 57.746 57.746 57.051 0.695 RESID 187 (F): CB 40.835 40.835 39.177 1.658 RESID 187 (F): H 8.798 8.798 8.266 0.532 RESID 188 (R): N 127.470 127.470 126.356 1.114 RESID 188 (R): HA 4.174 4.174 4.286 -0.112 RESID 188 (R): C 173.290 173.290 175.778 -2.488 RESID 188 (R): CA 55.338 55.338 56.557 -1.219 RESID 188 (R): CB 31.080 31.080 30.693 0.387 RESID 188 (R): H 8.019 8.019 8.390 -0.371 RESID 189 (Q): N 124.578 124.578 122.263 2.315 RESID 189 (Q): HA 4.071 4.071 4.144 -0.073 RESID 189 (Q): C 173.819 173.819 175.200 -1.381 RESID 189 (Q): CA 55.784 55.784 55.718 0.066 RESID 189 (Q): CB 29.808 29.808 29.050 0.757 RESID 189 (Q): H 8.174 8.174 8.653 -0.479 N HA C CA CB H RESID 4 (N): 7.380 -0.191 -1.016 0.957 0.372 0.425 RESID 5 (L): 1.144 0.185 -0.912 -1.694 0.090 -0.046 RESID 6 (Q): 3.487 0.160 -2.531 -1.528 0.522 -0.352 RESID 7 (R): 2.741 -0.045 -1.320 -0.564 0.093 -0.086 RESID 8 (D): 2.802 -0.073 -1.460 -0.969 -0.352 0.015 RESID 9 (A): 3.565 0.139 -0.324 -0.468 0.090 0.389 RESID 10 (I): 2.416 -0.131 -2.433 -0.478 -0.491 0.053 RESID 11 (A): 1.282 -0.028 -0.271 0.226 -0.270 -0.654 RESID 12 (A): -0.209 0.077 -0.206 -0.226 -0.765 -0.031 RESID 13 (A): 0.895 -0.219 -1.834 -0.465 -0.465 0.090 RESID 14 (I): 6.461 -0.656 -1.316 0.575 0.246 -0.007 RESID 15 (D): -0.498 -0.007 -1.361 0.184 -0.612 -0.770 RESID 16 (V): 1.509 -0.272 -0.190 0.283 -0.472 -0.822 RESID 17 (L): 1.331 0.445 2.975 -0.645 -1.027 0.527 RESID 18 (N): 4.558 0.114 -2.660 -0.085 -0.703 0.628 RESID 19 (E): 3.151 0.144 -2.601 -1.198 -0.447 -0.777 RESID 20 (E): -2.517 -0.025 -0.932 0.514 -1.209 -0.539 RESID 21 (R): 2.928 -0.040 -1.452 0.812 1.414 -0.308 RESID 22 (V): -1.138 0.067 -2.142 -0.723 1.397 -0.913 RESID 23 (I): -3.824 0.071 -1.677 0.415 1.629 -0.715 RESID 24 (A): 0.317 1.492 -1.015 -2.644 3.030 -0.076 RESID 25 (Y): -6.958 0.250 -3.907 -0.062 -5.869 0.095 RESID 26 (P): ----- -0.410 -2.337 0.418 -2.110 ----- RESID 27 (T): -8.504 -0.564 -2.156 -0.359 -2.034 -1.537 RESID 28 (E): -1.547 ----- -0.885 5.465 -0.455 1.485 RESID 29 (A): 0.346 0.431 0.402 0.183 1.905 1.458 RESID 30 (V): -8.938 0.465 1.211 -2.446 1.763 -0.420 RESID 31 (F): -3.278 0.033 -2.098 -0.430 -0.785 0.523 RESID 32 (G): -0.244 ----- -0.385 -1.943 ----- 1.861 RESID 33 (V): -1.385 0.093 -0.090 0.225 -0.830 -0.198 RESID 34 (G): 0.325 ----- -2.354 1.742 ----- -0.242 RESID 35 (C): -4.736 -0.133 -3.307 -0.998 0.922 -1.504 RESID 36 (D): -0.784 ----- -0.734 -0.332 2.312 0.318 RESID 37 (P): ----- 0.314 -0.939 0.835 0.196 ----- RESID 38 (D): -2.327 0.421 -0.329 -0.492 1.793 -0.120 RESID 39 (S): -1.368 -0.085 -2.640 -2.570 -3.162 -0.621 RESID 40 (E): 9.637 ----- -1.568 -0.062 -0.816 -0.388 RESID 41 (T): 0.803 -0.558 -1.081 1.020 0.304 -0.174 RESID 42 (A): 3.363 -0.278 -2.069 0.622 1.098 0.554 RESID 43 (V): 0.308 0.306 -0.483 0.512 -1.045 0.734 RESID 44 (M): 1.118 0.341 0.886 -1.935 -2.769 0.657 RESID 45 (R): 3.193 0.050 -0.607 0.583 -0.625 -0.347 RESID 46 (L): 6.136 -0.172 -2.102 1.710 -0.606 0.505 RESID 47 (L): 2.893 -0.056 -0.032 0.663 -1.816 0.936 RESID 48 (E): 1.866 -0.038 0.282 0.416 -0.450 0.240 RESID 49 (L): 6.619 -0.214 -1.335 0.675 0.583 0.164 RESID 50 (K): -2.477 -0.132 -2.861 -0.979 -1.204 -0.482 RESID 51 (Q): 4.333 0.586 -2.329 -0.360 -0.812 0.261 RESID 52 (R): 4.382 0.567 -2.551 -4.421 4.576 -0.261 RESID 53 (P): ----- -0.554 -0.586 -2.147 1.006 ----- RESID 54 (V): 5.165 1.043 -2.285 -2.983 0.519 0.749 RESID 55 (D): 0.437 -0.427 -2.231 -0.851 0.367 0.097 RESID 56 (K): 0.128 0.151 -1.175 2.660 -0.181 -0.877 RESID 57 (G): -1.233 ----- -3.648 -0.893 ----- -1.062 RESID 58 (L): 0.979 0.196 -2.605 -2.127 5.338 0.611 RESID 59 (I): 4.685 0.071 -0.261 -0.013 -6.507 0.023 RESID 60 (L): -0.534 0.462 -1.760 -0.550 -0.890 0.017 RESID 61 (I): 1.718 0.145 -2.478 0.145 1.233 0.918 RESID 62 (A): -5.115 0.328 -0.976 0.477 2.220 -0.804 RESID 63 (A): -4.218 -1.012 -1.051 0.957 0.613 -0.608 RESID 64 (N): -6.597 -0.501 -3.105 0.070 -0.787 -0.783 RESID 65 (Y): 0.557 -0.538 -1.338 -0.298 0.688 0.440 RESID 66 (E): 2.145 -0.578 0.352 0.976 -0.580 -0.084 RESID 67 (Q): 2.209 -0.446 -1.053 1.690 0.414 -0.058 RESID 68 (L): -3.567 -0.450 -2.262 -0.107 1.415 -0.918 RESID 69 (K): 0.170 ----- -3.291 1.647 -1.846 -0.879 RESID 70 (P): ----- -0.422 -0.639 1.704 -1.082 ----- RESID 71 (Y): -5.383 -0.544 -0.210 -0.239 0.482 0.264 RESID 72 (I): -4.696 0.596 -3.199 -0.024 0.760 -0.043 RESID 73 (D): -1.748 0.409 -2.878 -2.766 -0.626 -0.274 RESID 74 (D): 2.483 0.191 2.931 -1.401 1.623 -0.268 RESID 75 (T): -0.377 -0.389 -1.270 2.046 0.279 1.029 RESID 76 (M): 0.602 -0.102 -1.199 -0.035 -4.390 0.968 RESID 77 (L): 0.247 0.217 1.157 -0.294 -0.035 -0.414 RESID 78 (T): -1.700 -0.019 0.083 -0.021 0.384 1.283 RESID 79 (D): -0.842 -0.253 -0.686 0.781 -1.191 0.159 RESID 80 (V): 0.599 0.045 0.200 0.183 -0.018 0.562 RESID 81 (Q): 3.635 -0.196 0.321 -0.610 1.038 -0.295 RESID 82 (R): 1.987 -0.461 -3.152 1.829 1.054 0.899 RESID 83 (E): 0.182 0.037 -0.979 -0.191 -0.438 -0.060 RESID 84 (T): 1.226 -0.329 -2.425 -1.140 -0.291 -0.727 RESID 85 (I): 2.544 -1.145 -0.928 -0.824 0.091 -1.482 RESID 86 (F): -2.825 -0.405 0.564 -0.482 -3.171 -0.013 RESID 87 (S): 1.058 0.094 -0.425 0.914 -0.890 -0.588 RESID 88 (R): -0.053 0.259 -1.795 0.312 0.279 -0.274 RESID 89 (W): -3.352 1.014 -0.789 -5.612 5.749 -0.302 RESID 90 (P): ----- -0.010 -1.469 -2.475 1.553 ----- RESID 91 (G): 6.981 ----- -2.323 1.984 ----- 1.407 RESID 92 (P): ----- 0.338 -3.600 -1.155 -3.152 ----- RESID 93 (V): 8.701 0.210 -3.692 0.501 1.511 1.283 RESID 94 (T): 5.603 0.539 -1.339 -2.164 -0.047 0.568 RESID 95 (F): 2.201 0.654 -0.388 0.267 1.437 1.507 RESID 96 (V): 0.945 0.109 -0.340 -0.063 0.913 0.432 RESID 97 (F): 4.041 -0.024 -2.870 -0.492 1.749 0.805 RESID 98 (P): ----- -1.008 -3.463 1.274 1.023 ----- RESID 99 (A): -2.920 1.011 -2.443 -1.667 1.565 0.472 RESID 100 (P): ----- ----- -0.531 -0.766 0.485 ----- RESID 101 (A): 0.369 -0.037 -1.585 -0.152 -0.353 0.370 RESID 102 (T): 26.047 -0.210 -0.288 -1.666 0.409 -0.845 RESID 103 (T): 8.530 -0.042 -3.165 1.504 -0.651 0.188 RESID 104 (P): ----- ----- 0.714 -0.624 -2.052 ----- RESID 105 (R): 8.002 0.380 0.851 -0.476 -0.219 0.968 RESID 106 (W): -4.456 -0.138 -2.250 0.703 -3.887 -1.013 RESID 107 (L): 7.044 0.089 -1.458 -2.864 4.641 -0.589 RESID 108 (T): -3.393 -0.608 3.305 0.608 -2.913 -0.165 RESID 109 (G): 3.246 ----- 0.793 -0.597 ----- -0.043 RESID 110 (R): 7.449 -0.065 -0.942 -0.102 -2.554 0.780 RESID 111 (F): 5.087 -0.090 -2.180 1.441 0.042 -0.570 RESID 112 (D): 2.173 0.401 -0.889 -0.286 1.264 -0.062 RESID 113 (S): -1.950 -0.065 -2.490 -1.200 0.552 -0.540 RESID 114 (L): -0.735 -0.120 -3.369 0.519 2.463 0.480 RESID 115 (A): 6.702 0.595 -1.636 -1.452 1.269 -0.073 RESID 116 (V): -9.374 0.848 -0.186 -2.305 -0.884 0.618 RESID 117 (R): -0.553 0.144 -1.909 2.646 2.422 -0.071 RESID 118 (V): ----- -1.446 -2.498 0.267 -3.245 ----- RESID 119 (T): 0.434 -0.261 -2.646 -0.228 -1.962 -1.254 RESID 120 (D): 0.223 -0.540 1.496 -2.330 0.509 -0.159 RESID 121 (H): 10.124 ----- 0.332 0.144 1.527 0.069 RESID 122 (P): ----- -0.721 -4.239 3.607 -0.764 ----- RESID 123 (L): 3.360 0.082 -1.347 1.276 0.420 0.318 RESID 124 (V): 3.379 -0.507 -0.737 0.579 -0.002 -0.315 RESID 125 (V): 2.418 -0.499 -1.442 0.825 1.362 1.197 RESID 126 (A): -0.143 0.060 -0.298 0.292 -0.056 -0.767 RESID 127 (L): 4.220 -0.237 -2.119 0.994 0.431 0.826 RESID 128 (C): 0.231 -0.269 0.281 3.805 0.546 0.130 RESID 129 (Q): 2.028 -0.184 -1.333 0.765 0.891 -0.180 RESID 130 (A): 0.406 -0.031 -1.672 0.023 0.647 0.048 RESID 131 (Y): 0.933 0.219 -1.744 -2.093 0.544 1.090 RESID 132 (G): 0.791 ----- -2.509 -0.397 ----- 0.039 RESID 133 (K): 2.095 -0.188 -4.755 1.255 -1.750 0.021 RESID 134 (P): ----- 0.433 -4.099 -1.479 1.486 ----- RESID 135 (L): -7.167 -0.222 1.828 -0.567 -0.513 -0.334 RESID 136 (V): -2.482 0.308 0.190 1.148 0.216 -0.738 RESID 137 (S): 0.755 -0.024 -1.639 2.049 2.279 0.483 RESID 138 (T): 1.510 0.099 -2.307 -0.622 -2.053 -0.532 RESID 139 (S): ----- -0.341 -0.702 0.972 -0.035 ----- RESID 140 (A): -0.691 -0.090 -3.936 -0.907 -0.734 0.088 RESID 141 (N): 2.431 0.039 -0.545 1.289 0.040 -0.545 RESID 142 (L): 3.632 -0.463 -0.683 0.094 -3.509 -0.084 RESID 143 (S): 2.904 -0.359 -0.250 -0.506 -0.755 0.529 RESID 144 (G): 9.262 ----- -1.117 0.379 ----- 0.949 RESID 145 (L): 1.033 0.096 -2.264 0.284 -2.364 0.344 RESID 147 (P): ----- ----- -0.645 0.434 -0.269 ----- RESID 148 (C): 3.198 -0.085 -0.796 4.137 3.095 0.203 RESID 149 (R): -1.221 0.452 -1.537 -0.545 2.370 1.674 RESID 150 (T): 1.696 1.146 -1.581 -1.355 1.608 0.224 RESID 151 (V): 5.257 ----- -1.181 0.886 0.288 -0.084 RESID 152 (D): 1.304 -0.050 0.163 0.806 -0.368 0.198 RESID 153 (E): 1.531 -0.011 -0.979 0.214 -0.003 -0.326 RESID 154 (V): 2.006 0.211 -0.932 0.258 -0.963 -0.149 RESID 155 (R): 0.583 -0.641 -0.869 0.338 -0.246 0.318 RESID 156 (A): 0.701 -0.084 -1.572 0.192 -0.289 -0.470 RESID 157 (Q): 0.263 -0.297 -1.521 1.300 0.879 -0.878 RESID 158 (F): -3.790 -0.745 -0.773 0.124 -2.376 0.672 RESID 159 (G): 4.058 ----- -1.126 -0.310 ----- -0.324 RESID 160 (A): 0.759 -0.506 -1.089 0.477 -0.544 0.783 RESID 161 (A): 2.677 0.475 0.036 -1.488 0.834 -0.061 RESID 162 (F): 13.863 -0.248 -1.487 -1.302 1.415 -0.329 RESID 163 (P): ----- -0.263 -1.938 -0.247 0.902 ----- RESID 164 (V): 12.361 0.481 -0.856 -0.391 -0.454 0.593 RESID 165 (V): 14.479 -0.147 -2.396 0.111 1.785 0.453 RESID 166 (P): ----- -0.199 -2.621 -1.254 -0.124 ----- RESID 167 (G): -3.103 ----- -2.325 -0.797 ----- -1.085 RESID 168 (E): 0.724 0.120 1.974 -1.400 0.670 0.073 RESID 169 (T): -4.316 -0.101 -2.474 -0.052 0.176 0.529 RESID 170 (G): -2.018 ----- -0.640 0.438 ----- -0.080 RESID 171 (G): 0.715 ----- -0.805 1.361 ----- -0.374 RESID 172 (R): 0.903 -0.227 -0.771 1.000 -0.132 -0.301 RESID 173 (L): -0.572 -0.143 -1.585 1.506 0.159 0.058 RESID 174 (N): -2.172 0.114 -3.031 -0.429 1.144 -0.526 RESID 175 (P): ----- 0.696 -1.320 -1.404 0.120 ----- RESID 176 (S): 5.739 -0.471 -0.487 1.940 -1.242 0.800 RESID 177 (E): 2.312 0.204 -3.175 -1.239 0.868 -0.601 RESID 178 (I): 8.607 0.354 -1.526 -0.776 0.703 0.619 RESID 179 (R): 3.114 0.239 -1.475 0.578 0.190 0.459 RESID 180 (D): 2.168 -0.283 -0.377 -0.140 2.925 -0.199 RESID 181 (A): 2.926 -0.454 -2.798 0.945 0.065 0.410 RESID 182 (L): -2.430 -0.135 -0.476 -0.495 -0.252 0.170 RESID 183 (T): -2.646 -0.001 -0.421 -0.814 0.505 -0.032 RESID 184 (G): 0.605 ----- -1.363 0.310 ----- -0.076 RESID 185 (E): 4.469 -0.615 -1.724 0.628 -0.684 -0.152 RESID 186 (L): 3.656 -0.248 -0.905 0.921 -0.712 0.275 RESID 187 (F): 5.770 -0.402 -1.449 0.695 1.658 0.532 RESID 188 (R): 1.114 -0.112 -2.488 -1.219 0.387 -0.371 RESID 189 (Q): 2.315 -0.073 -1.381 0.066 0.757 -0.479 DATA CS_STAT_INFO N RMS: 4.593 ppm Count: 168 Average Difference: -1.429 +/- 4.378 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 186 Average Difference: 0.013 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.860 ppm Count: 186 Average Difference: 1.302 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 186 Average Difference: 0.066 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 1.684 ppm Count: 174 Average Difference: -0.055 +/- 1.688 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 168 Average Difference: -0.036 +/- 0.641 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.884 -0.261 RESID 3 (N): C 174.127 174.127 175.943 -1.816 RESID 3 (N): CA 53.199 53.199 52.722 0.477 RESID 3 (N): CB 38.892 38.892 39.530 -0.638 RESID 4 (N): N 121.054 121.054 122.112 -1.058 RESID 4 (N): HA 4.636 4.636 4.501 0.135 RESID 4 (N): C 173.961 173.961 176.852 -2.891 RESID 4 (N): CA 54.075 54.075 55.771 -1.696 RESID 4 (N): CB 38.287 38.287 38.271 0.016 RESID 4 (N): H 8.567 8.567 8.992 -0.425 RESID 5 (L): N 123.529 123.529 121.152 2.377 RESID 5 (L): HA 4.151 4.151 4.180 -0.029 RESID 5 (L): C 177.157 177.157 179.266 -2.109 RESID 5 (L): CA 56.708 56.708 58.272 -1.564 RESID 5 (L): CB 41.788 41.788 41.341 0.447 RESID 5 (L): H 8.084 8.084 8.158 -0.074 RESID 6 (Q): N 122.323 122.323 118.622 3.701 RESID 6 (Q): HA 4.062 4.062 4.046 0.016 RESID 6 (Q): C 175.439 175.439 178.425 -2.986 RESID 6 (Q): CA 57.994 57.994 59.590 -1.596 RESID 6 (Q): CB 28.954 28.954 28.222 0.732 RESID 6 (Q): H 8.310 8.310 8.506 -0.196 RESID 7 (R): N 122.314 122.314 119.874 2.440 RESID 7 (R): HA 4.023 4.023 4.011 0.012 RESID 7 (R): C 177.094 177.094 178.559 -1.465 RESID 7 (R): CA 58.748 58.748 59.706 -0.958 RESID 7 (R): CB 29.783 29.783 30.115 -0.332 RESID 7 (R): H 8.164 8.164 7.977 0.187 RESID 8 (D): N 122.398 122.398 120.025 2.373 RESID 8 (D): HA 4.420 4.420 4.507 -0.087 RESID 8 (D): C 176.645 176.645 178.586 -1.941 RESID 8 (D): CA 56.286 56.286 57.520 -1.234 RESID 8 (D): CB 40.228 40.228 40.258 -0.030 RESID 8 (D): H 8.330 8.330 8.373 -0.043 RESID 9 (A): N 126.091 126.091 122.865 3.226 RESID 9 (A): HA 4.161 4.161 4.023 0.138 RESID 9 (A): C 179.393 179.393 179.517 -0.124 RESID 9 (A): CA 54.876 54.876 55.438 -0.562 RESID 9 (A): CB 18.839 18.839 18.701 0.138 RESID 9 (A): H 8.191 8.191 8.014 0.177 RESID 10 (I): N 121.817 121.817 119.393 2.424 RESID 10 (I): HA 3.525 3.525 3.648 -0.123 RESID 10 (I): C 175.414 175.414 177.906 -2.492 RESID 10 (I): CA 64.916 64.916 65.454 -0.538 RESID 10 (I): CB 37.411 37.411 37.908 -0.497 RESID 10 (I): H 8.177 8.177 8.187 -0.010 RESID 11 (A): N 123.770 123.770 122.585 1.185 RESID 11 (A): HA 3.946 3.946 3.991 -0.045 RESID 11 (A): C 178.972 178.972 179.294 -0.322 RESID 11 (A): CA 55.432 55.432 55.204 0.228 RESID 11 (A): CB 17.861 17.861 18.134 -0.273 RESID 11 (A): H 7.906 7.906 8.676 -0.770 RESID 12 (A): N 120.766 120.766 121.179 -0.413 RESID 12 (A): HA 4.081 4.081 4.001 0.080 RESID 12 (A): C 178.989 178.989 179.242 -0.253 RESID 12 (A): CA 54.654 54.654 54.982 -0.328 RESID 12 (A): CB 17.682 17.682 18.495 -0.813 RESID 12 (A): H 7.922 7.922 8.130 -0.208 RESID 13 (A): N 123.093 123.093 122.087 1.006 RESID 13 (A): HA 3.783 3.783 4.031 -0.248 RESID 13 (A): C 177.735 177.735 179.585 -1.850 RESID 13 (A): CA 54.752 54.752 55.162 -0.410 RESID 13 (A): CB 18.359 18.359 18.961 -0.602 RESID 13 (A): H 7.793 7.793 7.882 -0.089 RESID 14 (I): N 120.835 120.835 115.145 5.690 RESID 14 (I): HA 3.094 3.094 3.749 -0.655 RESID 14 (I): C 176.036 176.036 177.464 -1.428 RESID 14 (I): CA 65.331 65.331 64.657 0.674 RESID 14 (I): CB 37.710 37.710 37.402 0.308 RESID 14 (I): H 8.101 8.101 8.350 -0.249 RESID 15 (D): N 121.557 121.557 121.717 -0.160 RESID 15 (D): HA 4.379 4.379 4.373 0.006 RESID 15 (D): C 177.414 177.414 178.724 -1.310 RESID 15 (D): CA 57.885 57.885 57.588 0.297 RESID 15 (D): CB 39.705 39.705 40.295 -0.590 RESID 15 (D): H 7.456 7.456 8.205 -0.749 RESID 16 (V): N 121.544 121.544 119.718 1.826 RESID 16 (V): HA 3.454 3.454 3.697 -0.243 RESID 16 (V): C 178.087 178.087 178.339 -0.252 RESID 16 (V): CA 66.500 66.500 66.298 0.202 RESID 16 (V): CB 31.134 31.134 31.388 -0.254 RESID 16 (V): H 7.146 7.146 7.925 -0.779 RESID 17 (L): N 123.377 123.377 122.551 0.826 RESID 17 (L): HA 4.511 4.511 4.182 0.329 RESID 17 (L): C 181.580 181.580 178.901 2.679 RESID 17 (L): CA 57.454 57.454 58.050 -0.596 RESID 17 (L): CB 40.991 40.991 42.085 -1.094 RESID 17 (L): H 8.503 8.503 8.071 0.432 RESID 18 (N): N 121.118 121.118 116.507 4.611 RESID 18 (N): HA 4.723 4.723 4.608 0.115 RESID 18 (N): C 174.689 174.689 177.339 -2.650 RESID 18 (N): CA 54.922 54.922 54.983 -0.061 RESID 18 (N): CB 38.039 38.039 38.743 -0.704 RESID 18 (N): H 8.773 8.773 8.099 0.674 RESID 19 (E): N 122.095 122.095 118.949 3.146 RESID 19 (E): HA 4.414 4.414 4.274 0.140 RESID 19 (E): C 173.511 173.511 176.098 -2.587 RESID 19 (E): CA 56.045 56.045 57.221 -1.176 RESID 19 (E): CB 29.558 29.558 30.008 -0.450 RESID 19 (E): H 7.585 7.585 8.368 -0.783 RESID 20 (E): N 112.784 112.784 115.296 -2.512 RESID 20 (E): HA 3.921 3.921 3.933 -0.012 RESID 20 (E): C 173.674 173.674 174.633 -0.959 RESID 20 (E): CA 57.588 57.588 57.056 0.532 RESID 20 (E): CB 26.401 26.401 27.517 -1.116 RESID 20 (E): H 7.981 7.981 8.515 -0.534 RESID 21 (R): N 117.844 117.844 115.406 2.438 RESID 21 (R): HA 4.602 4.602 4.671 -0.069 RESID 21 (R): C 172.958 172.958 174.592 -1.634 RESID 21 (R): CA 54.453 54.453 53.716 0.737 RESID 21 (R): CB 33.313 33.313 31.494 1.819 RESID 21 (R): H 6.939 6.939 7.320 -0.381 RESID 22 (V): N 119.997 119.997 121.159 -1.162 RESID 22 (V): HA 4.358 4.358 4.382 -0.024 RESID 22 (V): C 173.302 173.302 176.132 -2.830 RESID 22 (V): CA 61.144 61.144 62.316 -1.172 RESID 22 (V): CB 33.697 33.697 33.041 0.656 RESID 22 (V): H 7.306 7.306 8.249 -0.943 RESID 23 (I): N 116.971 116.971 123.609 -6.638 RESID 23 (I): HA 4.782 4.782 4.791 -0.009 RESID 23 (I): C 172.762 172.762 174.164 -1.402 RESID 23 (I): CA 58.765 58.765 58.457 0.308 RESID 23 (I): CB 42.618 42.618 41.642 0.976 RESID 23 (I): H 8.115 8.115 8.891 -0.776 RESID 24 (A): N 123.094 123.094 122.616 0.478 RESID 24 (A): HA 5.851 5.851 4.415 1.436 RESID 24 (A): C 175.197 175.197 176.227 -1.030 RESID 24 (A): CA 49.902 49.902 52.314 -2.412 RESID 24 (A): CB 22.442 22.442 19.160 3.282 RESID 24 (A): H 8.439 8.439 8.428 0.011 RESID 25 (Y): N 117.844 117.844 126.167 -8.323 RESID 25 (Y): HA 5.044 5.044 4.887 0.157 RESID 25 (Y): C 168.534 168.534 172.981 -4.447 RESID 25 (Y): CA 54.646 54.646 54.638 0.008 RESID 25 (Y): CB 36.141 36.141 41.906 -5.765 RESID 25 (Y): H 8.491 8.491 8.919 -0.428 RESID 26 (P): HA 3.588 3.588 4.485 -0.897 RESID 26 (P): C 172.404 172.404 175.006 -2.602 RESID 26 (P): CA 62.435 62.435 62.266 0.169 RESID 26 (P): CB 30.815 30.815 33.159 -2.344 RESID 27 (T): N 106.959 106.959 116.666 -9.707 RESID 27 (T): HA 3.892 3.892 4.416 -0.524 RESID 27 (T): C 172.016 172.016 174.823 -2.807 RESID 27 (T): CA 60.004 60.004 60.589 -0.585 RESID 27 (T): CB 69.546 69.546 72.129 -2.583 RESID 27 (T): H 6.124 6.124 7.672 -1.548 RESID 28 (E): N 122.315 122.315 125.772 -3.457 RESID 28 (E): C 174.617 174.617 177.217 -2.600 RESID 28 (E): CA 62.740 62.740 59.092 3.648 RESID 28 (E): CB 28.441 28.441 29.258 -0.817 RESID 28 (E): H 10.237 10.237 8.686 1.551 RESID 29 (A): N 119.826 119.826 123.496 -3.670 RESID 29 (A): HA 4.820 4.820 4.472 0.348 RESID 29 (A): C 175.465 175.465 177.401 -1.936 RESID 29 (A): CA 52.585 52.585 53.253 -0.668 RESID 29 (A): CB 22.223 22.223 18.927 3.296 RESID 29 (A): H 8.934 8.934 8.169 0.764 RESID 30 (V): N 109.492 109.492 117.665 -8.173 RESID 30 (V): HA 4.793 4.793 4.136 0.657 RESID 30 (V): C 175.765 175.765 174.978 0.787 RESID 30 (V): CA 58.590 58.590 61.342 -2.752 RESID 30 (V): CB 35.927 35.927 34.145 1.782 RESID 30 (V): H 7.409 7.409 7.636 -0.227 RESID 31 (F): N 124.493 124.493 124.638 -0.145 RESID 31 (F): HA 4.250 4.250 4.198 0.052 RESID 31 (F): C 173.267 173.267 176.317 -3.050 RESID 31 (F): CA 59.713 59.713 60.243 -0.530 RESID 31 (F): CB 39.198 39.198 39.420 -0.222 RESID 31 (F): H 9.269 9.269 8.438 0.831 RESID 32 (G): N 111.549 111.549 106.511 5.038 RESID 32 (G): C 171.892 171.892 172.391 -0.499 RESID 32 (G): CA 42.889 42.889 45.473 -2.584 RESID 32 (G): H 9.239 9.239 8.177 1.062 RESID 33 (V): N 112.436 112.436 114.873 -2.437 RESID 33 (V): HA 5.368 5.368 5.403 -0.035 RESID 33 (V): C 173.984 173.984 174.380 -0.396 RESID 33 (V): CA 58.888 58.888 58.710 0.178 RESID 33 (V): CB 34.559 34.559 35.270 -0.711 RESID 33 (V): H 8.642 8.642 8.789 -0.147 RESID 34 (G): N 106.139 106.139 105.852 0.287 RESID 34 (G): C 169.405 169.405 171.996 -2.591 RESID 34 (G): CA 46.446 46.446 44.705 1.742 RESID 34 (G): H 8.770 8.770 8.948 -0.178 RESID 35 (C): N 111.171 111.171 115.190 -4.019 RESID 35 (C): HA 4.732 4.732 4.820 -0.088 RESID 35 (C): C 169.522 169.522 172.624 -3.102 RESID 35 (C): CA 55.449 55.449 56.672 -1.223 RESID 35 (C): CB 31.276 31.276 29.982 1.294 RESID 35 (C): H 6.970 6.970 8.555 -1.585 RESID 36 (D): N 122.294 122.294 121.566 0.728 RESID 36 (D): C 173.912 173.912 175.196 -1.284 RESID 36 (D): CA 51.711 51.711 51.800 -0.089 RESID 36 (D): CB 42.608 42.608 40.504 2.104 RESID 36 (D): H 8.649 8.649 8.407 0.242 RESID 37 (P): HA 4.448 4.448 4.142 0.306 RESID 37 (P): C 175.124 175.124 177.431 -2.307 RESID 37 (P): CA 64.167 64.167 64.959 -0.792 RESID 37 (P): CB 32.747 32.747 32.138 0.609 RESID 38 (D): N 115.438 115.438 118.020 -2.582 RESID 38 (D): HA 4.875 4.875 4.437 0.438 RESID 38 (D): C 174.513 174.513 174.623 -0.110 RESID 38 (D): CA 54.803 54.803 54.209 0.594 RESID 38 (D): CB 41.797 41.797 39.196 2.601 RESID 38 (D): H 8.264 8.264 8.625 -0.361 RESID 39 (S): N 116.126 116.126 115.901 0.225 RESID 39 (S): HA 4.644 4.644 4.718 -0.074 RESID 39 (S): C 171.643 171.643 174.654 -3.011 RESID 39 (S): CA 55.128 55.128 57.274 -2.146 RESID 39 (S): CB 62.124 62.124 66.350 -4.226 RESID 39 (S): H 7.183 7.183 7.988 -0.805 RESID 40 (E): N 133.762 133.762 125.647 8.115 RESID 40 (E): C 176.461 176.461 177.897 -1.436 RESID 40 (E): CA 59.315 59.315 59.445 -0.130 RESID 40 (E): CB 28.593 28.593 28.905 -0.312 RESID 40 (E): H 8.418 8.418 8.910 -0.492 RESID 41 (T): N 115.160 115.160 114.170 0.990 RESID 41 (T): HA 3.485 3.485 4.044 -0.559 RESID 41 (T): C 174.834 174.834 175.990 -1.156 RESID 41 (T): CA 66.112 66.112 65.787 0.325 RESID 41 (T): CB 68.691 68.691 68.493 0.198 RESID 41 (T): H 7.809 7.809 8.131 -0.322 RESID 42 (A): N 127.352 127.352 123.340 4.012 RESID 42 (A): HA 3.811 3.811 4.103 -0.292 RESID 42 (A): C 177.238 177.238 179.281 -2.043 RESID 42 (A): CA 55.584 55.584 55.021 0.563 RESID 42 (A): CB 19.041 19.041 17.861 1.180 RESID 42 (A): H 8.513 8.513 7.663 0.850 RESID 43 (V): N 119.488 119.488 118.754 0.734 RESID 43 (V): HA 3.947 3.947 3.585 0.362 RESID 43 (V): C 177.114 177.114 177.613 -0.499 RESID 43 (V): CA 66.748 66.748 66.222 0.526 RESID 43 (V): CB 30.928 30.928 32.033 -1.105 RESID 43 (V): H 8.072 8.072 7.270 0.802 RESID 44 (M): N 119.188 119.188 118.435 0.753 RESID 44 (M): HA 4.343 4.343 4.040 0.303 RESID 44 (M): C 179.321 179.321 178.359 0.962 RESID 44 (M): CA 57.535 57.535 59.394 -1.859 RESID 44 (M): CB 29.601 29.601 32.469 -2.869 RESID 44 (M): H 8.632 8.632 7.956 0.676 RESID 45 (R): N 123.343 123.343 120.273 3.070 RESID 45 (R): HA 4.085 4.085 3.951 0.134 RESID 45 (R): C 178.077 178.077 178.358 -0.281 RESID 45 (R): CA 59.984 59.984 59.558 0.426 RESID 45 (R): CB 29.426 29.426 30.047 -0.621 RESID 45 (R): H 7.895 7.895 8.422 -0.527 RESID 46 (L): N 126.501 126.501 120.502 5.999 RESID 46 (L): HA 3.878 3.878 4.061 -0.183 RESID 46 (L): C 176.844 176.844 179.042 -2.198 RESID 46 (L): CA 59.415 59.415 57.712 1.703 RESID 46 (L): CB 41.523 41.523 42.178 -0.655 RESID 46 (L): H 8.337 8.337 8.023 0.314 RESID 47 (L): N 121.230 121.230 117.699 3.531 RESID 47 (L): HA 3.872 3.872 4.017 -0.145 RESID 47 (L): C 178.703 178.703 178.448 0.255 RESID 47 (L): CA 58.419 58.419 57.251 1.168 RESID 47 (L): CB 39.694 39.694 41.794 -2.100 RESID 47 (L): H 9.058 9.058 8.281 0.777 RESID 48 (E): N 121.525 121.525 120.245 1.280 RESID 48 (E): HA 4.068 4.068 4.099 -0.031 RESID 48 (E): C 178.367 178.367 178.220 0.147 RESID 48 (E): CA 59.087 59.087 58.987 0.100 RESID 48 (E): CB 29.436 29.436 29.980 -0.544 RESID 48 (E): H 8.227 8.227 7.976 0.251 RESID 49 (L): N 123.333 123.333 117.168 6.165 RESID 49 (L): HA 4.116 4.116 4.326 -0.210 RESID 49 (L): C 177.466 177.466 178.386 -0.920 RESID 49 (L): CA 57.929 57.929 57.010 0.919 RESID 49 (L): CB 42.643 42.643 42.295 0.348 RESID 49 (L): H 7.939 7.939 7.772 0.167 RESID 50 (K): N 114.639 114.639 117.607 -2.968 RESID 50 (K): HA 4.051 4.051 4.186 -0.135 RESID 50 (K): C 173.967 173.967 176.981 -3.014 RESID 50 (K): CA 55.960 55.960 56.630 -0.670 RESID 50 (K): CB 31.615 31.615 32.700 -1.085 RESID 50 (K): H 7.746 7.746 7.669 0.077 RESID 51 (Q): N 120.082 120.082 116.314 3.768 RESID 51 (Q): HA 4.579 4.579 3.916 0.663 RESID 51 (Q): C 173.267 173.267 175.219 -1.952 RESID 51 (Q): CA 56.828 56.828 56.955 -0.126 RESID 51 (Q): CB 26.439 26.439 27.182 -0.743 RESID 51 (Q): H 8.057 8.057 8.151 -0.094 RESID 52 (R): N 123.269 123.269 118.449 4.820 RESID 52 (R): HA 4.951 4.951 4.397 0.554 RESID 52 (R): C 172.109 172.109 174.646 -2.537 RESID 52 (R): CA 52.358 52.358 56.805 -4.447 RESID 52 (R): CB 34.449 34.449 29.555 4.894 RESID 52 (R): H 8.146 8.146 8.420 -0.274 RESID 53 (P): HA 3.942 3.942 4.446 -0.504 RESID 53 (P): C 177.456 177.456 177.892 -0.436 RESID 53 (P): CA 62.416 62.416 64.367 -1.951 RESID 53 (P): CB 32.547 32.547 31.331 1.216 RESID 54 (V): N 125.681 125.681 120.192 5.489 RESID 54 (V): HA 4.732 4.732 3.621 1.111 RESID 54 (V): C 174.627 174.627 176.765 -2.138 RESID 54 (V): CA 63.252 63.252 65.579 -2.327 RESID 54 (V): CB 32.246 32.246 31.797 0.449 RESID 54 (V): H 8.871 8.871 7.809 1.062 RESID 55 (D): N 117.827 117.827 118.651 -0.824 RESID 55 (D): HA 4.257 4.257 4.580 -0.323 RESID 55 (D): C 176.255 176.255 178.596 -2.341 RESID 55 (D): CA 55.477 55.477 56.553 -1.076 RESID 55 (D): CB 41.176 41.176 40.789 0.386 RESID 55 (D): H 8.063 8.063 8.028 0.035 RESID 56 (K): N 119.330 119.330 118.091 1.239 RESID 56 (K): HA 4.261 4.261 4.120 0.141 RESID 56 (K): C 176.149 176.149 177.133 -0.984 RESID 56 (K): CA 59.494 59.494 57.318 2.176 RESID 56 (K): CB 32.755 32.755 32.828 -0.073 RESID 56 (K): H 7.071 7.071 7.346 -0.275 RESID 57 (G): N 107.729 107.729 108.387 -0.658 RESID 57 (G): C 170.742 170.742 174.393 -3.651 RESID 57 (G): CA 43.946 43.946 44.831 -0.885 RESID 57 (G): H 7.078 7.078 7.975 -0.897 RESID 58 (L): N 121.988 121.988 121.275 0.713 RESID 58 (L): HA 4.798 4.798 4.645 0.153 RESID 58 (L): C 173.446 173.446 176.012 -2.566 RESID 58 (L): CA 53.591 53.591 55.772 -2.181 RESID 58 (L): CB 47.742 47.742 42.494 5.248 RESID 58 (L): H 8.558 8.558 8.101 0.457 RESID 59 (I): N 121.051 121.051 116.475 4.576 RESID 59 (I): HA 4.754 4.754 4.637 0.117 RESID 59 (I): C 175.134 175.134 175.408 -0.274 RESID 59 (I): CA 59.809 59.809 60.017 -0.208 RESID 59 (I): CB 33.350 33.350 39.412 -6.062 RESID 59 (I): H 7.588 7.588 7.688 -0.100 RESID 60 (L): N 123.383 123.383 124.977 -1.594 RESID 60 (L): HA 5.149 5.149 4.782 0.367 RESID 60 (L): C 173.283 173.283 175.074 -1.791 RESID 60 (L): CA 53.068 53.068 53.638 -0.570 RESID 60 (L): CB 44.011 44.011 45.015 -1.004 RESID 60 (L): H 8.085 8.085 8.050 0.035 RESID 61 (I): N 124.485 124.485 122.527 1.958 RESID 61 (I): HA 5.325 5.325 5.236 0.089 RESID 61 (I): C 171.260 171.260 173.744 -2.484 RESID 61 (I): CA 58.623 58.623 58.415 0.208 RESID 61 (I): CB 43.049 43.049 41.961 1.088 RESID 61 (I): H 9.220 9.220 8.323 0.897 RESID 62 (A): N 125.122 125.122 130.101 -4.979 RESID 62 (A): HA 5.169 5.169 4.807 0.362 RESID 62 (A): C 174.244 174.244 175.613 -1.369 RESID 62 (A): CA 50.801 50.801 50.264 0.537 RESID 62 (A): CB 24.610 24.610 21.892 2.718 RESID 62 (A): H 8.150 8.150 8.855 -0.705 RESID 63 (A): N 118.365 118.365 122.432 -4.067 RESID 63 (A): HA 4.133 4.133 4.857 -0.724 RESID 63 (A): C 175.974 175.974 176.915 -0.941 RESID 63 (A): CA 52.642 52.642 52.025 0.617 RESID 63 (A): CB 21.447 21.447 20.283 1.164 RESID 63 (A): H 7.854 7.854 8.609 -0.755 RESID 64 (N): N 109.697 109.697 115.467 -5.770 RESID 64 (N): HA 4.410 4.410 4.909 -0.499 RESID 64 (N): C 172.472 172.472 175.429 -2.957 RESID 64 (N): CA 52.031 52.031 51.847 0.184 RESID 64 (N): CB 39.882 39.882 40.149 -0.267 RESID 64 (N): H 7.219 7.219 7.855 -0.636 RESID 65 (Y): N 122.161 122.161 121.722 0.439 RESID 65 (Y): HA 3.796 3.796 4.269 -0.473 RESID 65 (Y): C 175.528 175.528 176.947 -1.419 RESID 65 (Y): CA 60.665 60.665 61.342 -0.677 RESID 65 (Y): CB 39.017 39.017 38.157 0.860 RESID 65 (Y): H 9.144 9.144 9.018 0.126 RESID 66 (E): N 119.993 119.993 119.470 0.523 RESID 66 (E): HA 3.550 3.550 4.131 -0.581 RESID 66 (E): C 177.870 177.870 177.686 0.184 RESID 66 (E): CA 60.267 60.267 59.382 0.885 RESID 66 (E): CB 28.180 28.180 28.651 -0.471 RESID 66 (E): H 8.524 8.524 8.951 -0.427 RESID 67 (Q): N 116.225 116.225 114.547 1.678 RESID 67 (Q): HA 3.968 3.968 4.379 -0.411 RESID 67 (Q): C 175.787 175.787 176.975 -1.188 RESID 67 (Q): CA 58.235 58.235 56.852 1.383 RESID 67 (Q): CB 29.709 29.709 29.371 0.338 RESID 67 (Q): H 7.584 7.584 7.697 -0.113 RESID 68 (L): N 116.389 116.389 120.226 -3.837 RESID 68 (L): HA 4.039 4.039 4.464 -0.425 RESID 68 (L): C 175.857 175.857 178.058 -2.201 RESID 68 (L): CA 55.366 55.366 55.681 -0.315 RESID 68 (L): CB 43.215 43.215 41.688 1.527 RESID 68 (L): H 7.078 7.078 7.957 -0.879 RESID 69 (K): N 120.060 120.060 119.904 0.156 RESID 69 (K): C 172.917 172.917 175.770 -2.853 RESID 69 (K): CA 60.864 60.864 58.684 2.180 RESID 69 (K): CB 30.362 30.362 32.236 -1.874 RESID 69 (K): H 7.033 7.033 7.906 -0.873 RESID 70 (P): HA 4.057 4.057 4.535 -0.478 RESID 70 (P): C 175.731 175.731 176.250 -0.519 RESID 70 (P): CA 64.923 64.923 63.390 1.533 RESID 70 (P): CB 31.155 31.155 32.119 -0.964 RESID 71 (Y): N 113.647 113.647 120.361 -6.714 RESID 71 (Y): HA 3.981 3.981 4.508 -0.527 RESID 71 (Y): C 173.808 173.808 173.954 -0.146 RESID 71 (Y): CA 58.761 58.761 58.756 0.005 RESID 71 (Y): CB 39.992 39.992 39.566 0.426 RESID 71 (Y): H 7.980 7.980 7.838 0.142 RESID 72 (I): N 111.832 111.832 114.915 -3.083 RESID 72 (I): HA 4.841 4.841 4.095 0.746 RESID 72 (I): C 171.643 171.643 175.135 -3.492 RESID 72 (I): CA 59.436 59.436 59.596 -0.160 RESID 72 (I): CB 42.196 42.196 41.427 0.769 RESID 72 (I): H 7.229 7.229 7.254 -0.025 RESID 73 (D): N 120.903 120.903 121.245 -0.342 RESID 73 (D): HA 4.941 4.941 4.392 0.549 RESID 73 (D): C 173.021 173.021 176.593 -3.572 RESID 73 (D): CA 52.141 52.141 56.209 -4.068 RESID 73 (D): CB 41.300 41.300 41.045 0.255 RESID 73 (D): H 8.401 8.401 9.026 -0.625 RESID 74 (D): N 123.004 123.004 114.979 8.025 RESID 74 (D): HA 4.879 4.879 4.269 0.610 RESID 74 (D): C 178.709 178.709 176.914 1.795 RESID 74 (D): CA 52.365 52.365 55.402 -3.037 RESID 74 (D): CB 41.747 41.747 40.351 1.396 RESID 74 (D): H 8.182 8.182 8.346 -0.164 RESID 75 (T): N 113.964 113.964 111.226 2.738 RESID 75 (T): HA 3.906 3.906 4.124 -0.218 RESID 75 (T): C 174.512 174.512 175.355 -0.843 RESID 75 (T): CA 65.218 65.218 64.170 1.048 RESID 75 (T): CB 69.754 69.754 68.769 0.985 RESID 75 (T): H 8.637 8.637 7.925 0.712 RESID 76 (M): N 120.492 120.492 118.262 2.230 RESID 76 (M): HA 4.557 4.557 4.364 0.193 RESID 76 (M): C 174.751 174.751 176.351 -1.600 RESID 76 (M): CA 56.146 56.146 56.136 0.010 RESID 76 (M): CB 29.031 29.031 32.125 -3.094 RESID 76 (M): H 8.885 8.885 7.874 1.011 RESID 77 (L): N 123.094 123.094 119.289 3.805 RESID 77 (L): HA 4.526 4.526 4.428 0.098 RESID 77 (L): C 176.658 176.658 176.784 -0.126 RESID 77 (L): CA 55.023 55.023 55.397 -0.374 RESID 77 (L): CB 42.544 42.544 42.263 0.281 RESID 77 (L): H 7.255 7.255 7.639 -0.384 RESID 78 (T): N 115.997 115.997 112.064 3.933 RESID 78 (T): HA 4.448 4.448 4.451 -0.003 RESID 78 (T): C 174.164 174.164 174.670 -0.506 RESID 78 (T): CA 60.000 60.000 59.014 0.986 RESID 78 (T): CB 71.404 71.404 71.283 0.121 RESID 78 (T): H 9.051 9.051 7.535 1.516 RESID 79 (D): N 122.460 122.460 123.888 -1.428 RESID 79 (D): HA 4.196 4.196 4.274 -0.078 RESID 79 (D): C 177.459 177.459 178.080 -0.621 RESID 79 (D): CA 58.036 58.036 57.485 0.551 RESID 79 (D): CB 39.497 39.497 40.390 -0.893 RESID 79 (D): H 8.851 8.851 8.787 0.064 RESID 80 (V): N 120.745 120.745 119.740 1.005 RESID 80 (V): HA 3.729 3.729 3.758 -0.029 RESID 80 (V): C 177.490 177.490 177.766 -0.276 RESID 80 (V): CA 65.525 65.525 65.912 -0.387 RESID 80 (V): CB 31.835 31.835 31.572 0.263 RESID 80 (V): H 7.901 7.901 7.439 0.462 RESID 81 (Q): N 122.889 122.889 118.859 4.030 RESID 81 (Q): HA 3.883 3.883 3.990 -0.107 RESID 81 (Q): C 178.087 178.087 178.478 -0.391 RESID 81 (Q): CA 58.704 58.704 59.490 -0.786 RESID 81 (Q): CB 28.913 28.913 28.430 0.483 RESID 81 (Q): H 7.496 7.496 7.954 -0.458 RESID 82 (R): N 120.341 120.341 118.911 1.430 RESID 82 (R): HA 3.386 3.386 3.933 -0.547 RESID 82 (R): C 175.551 175.551 178.445 -2.894 RESID 82 (R): CA 60.338 60.338 58.051 2.287 RESID 82 (R): CB 29.903 29.903 28.926 0.977 RESID 82 (R): H 8.353 8.353 7.942 0.411 RESID 83 (E): N 119.915 119.915 119.952 -0.037 RESID 83 (E): HA 4.100 4.100 4.016 0.084 RESID 83 (E): C 178.015 178.015 178.963 -0.948 RESID 83 (E): CA 59.418 59.418 59.733 -0.315 RESID 83 (E): CB 29.038 29.038 29.423 -0.385 RESID 83 (E): H 8.048 8.048 8.220 -0.172 RESID 84 (T): N 117.730 117.730 116.400 1.330 RESID 84 (T): HA 3.716 3.716 4.004 -0.288 RESID 84 (T): C 174.492 174.492 176.900 -2.408 RESID 84 (T): CA 66.232 66.232 67.213 -0.981 RESID 84 (T): CB 68.511 68.511 68.757 -0.246 RESID 84 (T): H 7.671 7.671 8.260 -0.589 RESID 85 (I): N 124.588 124.588 122.623 1.965 RESID 85 (I): HA 2.742 2.742 3.817 -1.075 RESID 85 (I): C 175.612 175.612 177.572 -1.960 RESID 85 (I): CA 63.623 63.623 64.772 -1.149 RESID 85 (I): CB 38.017 38.017 38.043 -0.026 RESID 85 (I): H 6.983 6.983 8.365 -1.382 RESID 86 (F): N 116.293 116.293 119.691 -3.398 RESID 86 (F): HA 4.204 4.204 4.341 -0.137 RESID 86 (F): C 177.062 177.062 176.293 0.769 RESID 86 (F): CA 59.315 59.315 60.572 -1.257 RESID 86 (F): CB 36.873 36.873 39.640 -2.767 RESID 86 (F): H 8.145 8.145 8.434 -0.289 RESID 87 (S): N 114.633 114.633 113.383 1.250 RESID 87 (S): HA 4.390 4.390 4.290 0.100 RESID 87 (S): C 174.046 174.046 174.029 0.017 RESID 87 (S): CA 60.671 60.671 59.856 0.815 RESID 87 (S): CB 63.237 63.237 64.231 -0.994 RESID 87 (S): H 7.833 7.833 8.353 -0.520 RESID 88 (R): N 121.555 121.555 120.303 1.252 RESID 88 (R): HA 4.465 4.465 4.212 0.253 RESID 88 (R): C 173.240 173.240 174.882 -1.642 RESID 88 (R): CA 55.084 55.084 54.099 0.985 RESID 88 (R): CB 30.441 30.441 31.975 -1.534 RESID 88 (R): H 7.616 7.616 7.757 -0.141 RESID 89 (W): N 120.876 120.876 120.606 0.270 RESID 89 (W): HA 5.433 5.433 4.588 0.845 RESID 89 (W): C 173.605 173.605 176.152 -2.547 RESID 89 (W): CA 51.065 51.065 56.092 -5.027 RESID 89 (W): CB 33.355 33.355 28.343 5.012 RESID 89 (W): H 7.608 7.608 7.831 -0.223 RESID 90 (P): HA 4.485 4.485 4.422 0.063 RESID 90 (P): C 175.311 175.311 176.931 -1.620 RESID 90 (P): CA 61.694 61.694 64.064 -2.370 RESID 90 (P): CB 34.413 34.413 32.694 1.720 RESID 91 (G): N 114.281 114.281 107.273 7.008 RESID 91 (G): C 171.114 171.114 173.287 -2.173 RESID 91 (G): CA 46.487 46.487 44.561 1.926 RESID 91 (G): H 9.473 9.473 8.077 1.396 RESID 92 (P): HA 4.527 4.527 4.268 0.259 RESID 92 (P): C 173.803 173.803 177.026 -3.223 RESID 92 (P): CA 63.037 63.037 64.572 -1.535 RESID 92 (P): CB 29.092 29.092 32.200 -3.108 RESID 93 (V): N 125.784 125.784 116.109 9.675 RESID 93 (V): HA 4.258 4.258 3.796 0.462 RESID 93 (V): C 171.889 171.889 175.458 -3.569 RESID 93 (V): CA 62.170 62.170 62.743 -0.573 RESID 93 (V): CB 34.234 34.234 32.885 1.349 RESID 93 (V): H 8.807 8.807 7.596 1.211 RESID 94 (T): N 129.210 129.210 123.535 5.675 RESID 94 (T): HA 4.978 4.978 4.348 0.630 RESID 94 (T): C 171.973 171.973 173.230 -1.257 RESID 94 (T): CA 60.880 60.880 62.406 -1.526 RESID 94 (T): CB 69.782 69.782 69.920 -0.138 RESID 94 (T): H 8.902 8.902 8.639 0.263 RESID 95 (F): N 125.763 125.763 121.520 4.243 RESID 95 (F): HA 5.570 5.570 5.182 0.388 RESID 95 (F): C 174.118 174.118 174.662 -0.544 RESID 95 (F): CA 56.558 56.558 55.740 0.818 RESID 95 (F): CB 44.415 44.415 42.021 2.394 RESID 95 (F): H 9.750 9.750 8.454 1.296 RESID 96 (V): N 122.662 122.662 120.048 2.614 RESID 96 (V): HA 4.527 4.527 4.594 -0.067 RESID 96 (V): C 174.794 174.794 175.284 -0.490 RESID 96 (V): CA 62.134 62.134 61.131 1.003 RESID 96 (V): CB 32.127 32.127 30.956 1.171 RESID 96 (V): H 8.896 8.896 8.396 0.500 RESID 97 (F): N 132.248 132.248 128.139 4.109 RESID 97 (F): HA 4.857 4.857 4.908 -0.051 RESID 97 (F): C 171.456 171.456 173.967 -2.511 RESID 97 (F): CA 55.502 55.502 55.566 -0.064 RESID 97 (F): CB 42.120 42.120 40.601 1.519 RESID 97 (F): H 9.319 9.319 8.684 0.635 RESID 98 (P): HA 3.884 3.884 4.817 -0.933 RESID 98 (P): C 172.793 172.793 175.672 -2.879 RESID 98 (P): CA 63.497 63.497 62.239 1.258 RESID 98 (P): CB 32.208 32.208 31.257 0.951 RESID 99 (A): N 126.126 126.126 128.105 -1.979 RESID 99 (A): HA 5.181 5.181 4.327 0.854 RESID 99 (A): C 173.850 173.850 175.922 -2.072 RESID 99 (A): CA 48.477 48.477 49.757 -1.280 RESID 99 (A): CB 20.123 20.123 18.784 1.339 RESID 99 (A): H 8.243 8.243 7.739 0.504 RESID 100 (P): C 175.808 175.808 175.637 0.171 RESID 100 (P): CA 61.719 61.719 62.711 -0.992 RESID 100 (P): CB 33.022 33.022 32.483 0.539 RESID 101 (A): N 123.863 123.863 123.122 0.741 RESID 101 (A): HA 4.009 4.009 4.168 -0.159 RESID 101 (A): C 176.502 176.502 178.870 -2.368 RESID 101 (A): CA 54.332 54.332 53.777 0.555 RESID 101 (A): CB 18.247 18.247 18.924 -0.677 RESID 101 (A): H 8.817 8.817 8.323 0.494 RESID 102 (T): N 135.451 135.451 112.559 22.892 RESID 102 (T): HA 3.883 3.883 4.109 -0.226 RESID 102 (T): C 174.834 174.834 175.390 -0.556 RESID 102 (T): CA 61.910 61.910 63.726 -1.816 RESID 102 (T): CB 68.732 68.732 68.442 0.290 RESID 102 (T): H 6.937 6.937 7.820 -0.883 RESID 103 (T): N 125.315 125.315 116.527 8.788 RESID 103 (T): HA 4.283 4.283 4.258 0.025 RESID 103 (T): C 170.368 170.368 173.957 -3.589 RESID 103 (T): CA 62.058 62.058 59.413 2.645 RESID 103 (T): CB 68.276 68.276 69.523 -1.247 RESID 103 (T): H 7.700 7.700 7.537 0.163 RESID 104 (P): C 176.665 176.665 176.307 0.358 RESID 104 (P): CA 62.856 62.856 64.957 -2.101 RESID 104 (P): CB 30.340 30.340 32.199 -1.859 RESID 105 (R): N 123.437 123.437 114.057 9.380 RESID 105 (R): HA 4.698 4.698 4.290 0.408 RESID 105 (R): C 177.178 177.178 176.213 0.965 RESID 105 (R): CA 55.813 55.813 56.320 -0.507 RESID 105 (R): CB 30.248 30.248 30.203 0.045 RESID 105 (R): H 8.871 8.871 8.300 0.571 RESID 106 (W): N 115.137 115.137 117.645 -2.508 RESID 106 (W): HA 4.473 4.473 4.618 -0.145 RESID 106 (W): C 173.869 173.869 175.901 -2.032 RESID 106 (W): CA 58.917 58.917 58.349 0.568 RESID 106 (W): CB 25.124 25.124 28.148 -3.025 RESID 106 (W): H 6.556 6.556 7.948 -1.392 RESID 107 (L): N 119.252 119.252 113.579 5.673 RESID 107 (L): HA 4.663 4.663 4.355 0.308 RESID 107 (L): C 175.213 175.213 177.257 -2.044 RESID 107 (L): CA 53.023 53.023 55.765 -2.742 RESID 107 (L): CB 45.941 45.941 40.657 5.284 RESID 107 (L): H 7.048 7.048 7.160 -0.112 RESID 108 (T): N 106.849 106.849 109.635 -2.786 RESID 108 (T): HA 4.240 4.240 4.672 -0.432 RESID 108 (T): C 178.353 178.353 175.081 3.272 RESID 108 (T): CA 63.325 63.325 62.398 0.927 RESID 108 (T): CB 69.149 69.149 71.719 -2.570 RESID 108 (T): H 7.240 7.240 7.326 -0.086 RESID 109 (G): N 113.488 113.488 109.438 4.050 RESID 109 (G): C 174.689 174.689 174.094 0.595 RESID 109 (G): CA 46.182 46.182 46.532 -0.350 RESID 109 (G): H 8.415 8.415 8.774 -0.359 RESID 110 (R): N 124.617 124.617 118.344 6.273 RESID 110 (R): HA 4.258 4.258 4.503 -0.244 RESID 110 (R): C 173.194 173.194 174.778 -1.584 RESID 110 (R): CA 56.244 56.244 55.997 0.247 RESID 110 (R): CB 29.134 29.134 30.921 -1.787 RESID 110 (R): H 8.609 8.609 7.870 0.739 RESID 111 (F): N 122.359 122.359 120.193 2.166 RESID 111 (F): HA 4.569 4.569 4.451 0.118 RESID 111 (F): C 173.290 173.290 173.902 -0.612 RESID 111 (F): CA 57.377 57.377 57.511 -0.134 RESID 111 (F): CB 40.943 40.943 40.599 0.344 RESID 111 (F): H 7.214 7.214 8.048 -0.834 RESID 112 (D): N 123.218 123.218 116.159 7.059 RESID 112 (D): HA 5.128 5.128 4.584 0.544 RESID 112 (D): C 173.995 173.995 174.221 -0.226 RESID 112 (D): CA 52.968 52.968 52.555 0.413 RESID 112 (D): CB 39.898 39.898 39.794 0.103 RESID 112 (D): H 8.633 8.633 6.960 1.673 RESID 113 (S): N 113.789 113.789 114.787 -0.998 RESID 113 (S): HA 5.201 5.201 5.581 -0.380 RESID 113 (S): C 170.482 170.482 172.793 -2.311 RESID 113 (S): CA 56.655 56.655 57.358 -0.703 RESID 113 (S): CB 66.545 66.545 66.615 -0.070 RESID 113 (S): H 7.334 7.334 7.689 -0.355 RESID 114 (L): N 123.585 123.585 115.826 7.759 RESID 114 (L): HA 4.607 4.607 4.876 -0.269 RESID 114 (L): C 172.006 172.006 175.795 -3.789 RESID 114 (L): CA 54.393 54.393 54.221 0.172 RESID 114 (L): CB 47.897 47.897 44.764 3.133 RESID 114 (L): H 9.596 9.596 8.756 0.840 RESID 115 (A): N 134.098 134.098 124.669 9.429 RESID 115 (A): HA 5.040 5.040 4.708 0.332 RESID 115 (A): C 174.244 174.244 176.484 -2.240 RESID 115 (A): CA 50.771 50.771 52.416 -1.645 RESID 115 (A): CB 20.440 20.440 19.302 1.138 RESID 115 (A): H 8.710 8.710 8.865 -0.155 RESID 116 (V): N 114.917 114.917 124.101 -9.184 RESID 116 (V): HA 5.804 5.804 5.016 0.788 RESID 116 (V): C 173.384 173.384 173.641 -0.257 RESID 116 (V): CA 58.466 58.466 60.472 -2.006 RESID 116 (V): CB 35.919 35.919 36.845 -0.926 RESID 116 (V): H 9.200 9.200 8.752 0.448 RESID 117 (R): N 123.415 123.415 123.897 -0.482 RESID 117 (R): HA 4.957 4.957 4.911 0.046 RESID 117 (R): C 171.643 171.643 173.559 -1.916 RESID 117 (R): CA 57.332 57.332 55.063 2.269 RESID 117 (R): CB 37.434 37.434 34.806 2.628 RESID 117 (R): H 8.914 8.914 9.071 -0.157 RESID 118 (V): HA 3.768 3.768 5.202 -1.434 RESID 118 (V): C 172.451 172.451 175.120 -2.669 RESID 118 (V): CA 60.850 60.850 61.048 -0.199 RESID 118 (V): CB 30.634 30.634 34.089 -3.455 RESID 119 (T): N 119.817 119.817 119.968 -0.151 RESID 119 (T): HA 4.445 4.445 4.748 -0.303 RESID 119 (T): C 169.695 169.695 172.408 -2.713 RESID 119 (T): CA 60.303 60.303 60.165 0.138 RESID 119 (T): CB 69.547 69.547 71.539 -1.992 RESID 119 (T): H 7.220 7.220 8.498 -1.278 RESID 120 (D): N 123.103 123.103 123.310 -0.207 RESID 120 (D): HA 4.430 4.430 4.970 -0.540 RESID 120 (D): C 176.222 176.222 174.376 1.846 RESID 120 (D): CA 51.852 51.852 54.308 -2.456 RESID 120 (D): CB 41.222 41.222 41.244 -0.022 RESID 120 (D): H 8.543 8.543 8.735 -0.192 RESID 121 (H): N 130.229 130.229 119.688 10.541 RESID 121 (H): C 173.663 173.663 173.459 0.204 RESID 121 (H): CA 56.695 56.695 56.619 0.076 RESID 121 (H): CB 31.574 31.574 29.917 1.657 RESID 121 (H): H 8.748 8.748 8.448 0.300 RESID 122 (P): HA 3.819 3.819 4.714 -0.895 RESID 122 (P): C 173.058 173.058 177.518 -4.460 RESID 122 (P): CA 65.226 65.226 61.881 3.345 RESID 122 (P): CB 32.133 32.133 32.832 -0.699 RESID 123 (L): N 123.630 123.630 120.137 3.493 RESID 123 (L): HA 4.275 4.275 4.199 0.076 RESID 123 (L): C 176.924 176.924 178.587 -1.663 RESID 123 (L): CA 57.006 57.006 55.646 1.360 RESID 123 (L): CB 42.237 42.237 41.860 0.377 RESID 123 (L): H 8.740 8.740 8.482 0.258 RESID 124 (V): N 121.948 121.948 118.664 3.284 RESID 124 (V): HA 3.185 3.185 3.663 -0.478 RESID 124 (V): C 176.687 176.687 177.507 -0.820 RESID 124 (V): CA 66.715 66.715 65.829 0.886 RESID 124 (V): CB 31.223 31.223 31.609 -0.386 RESID 124 (V): H 7.485 7.485 7.779 -0.294 RESID 125 (V): N 120.958 120.958 117.557 3.401 RESID 125 (V): HA 3.130 3.130 3.605 -0.475 RESID 125 (V): C 175.870 175.870 177.363 -1.493 RESID 125 (V): CA 67.653 67.653 66.459 1.194 RESID 125 (V): CB 31.800 31.800 30.942 0.858 RESID 125 (V): H 8.539 8.539 7.362 1.177 RESID 126 (A): N 121.912 121.912 122.508 -0.596 RESID 126 (A): HA 3.986 3.986 3.951 0.035 RESID 126 (A): C 179.476 179.476 179.833 -0.357 RESID 126 (A): CA 55.299 55.299 55.019 0.280 RESID 126 (A): CB 18.011 18.011 18.170 -0.159 RESID 126 (A): H 7.445 7.445 8.254 -0.809 RESID 127 (L): N 123.493 123.493 119.403 4.090 RESID 127 (L): HA 3.956 3.956 4.223 -0.267 RESID 127 (L): C 176.544 176.544 178.680 -2.136 RESID 127 (L): CA 58.538 58.538 57.513 1.025 RESID 127 (L): CB 42.361 42.361 41.973 0.388 RESID 127 (L): H 8.669 8.669 7.846 0.823 RESID 128 (C): N 118.765 118.765 118.715 0.050 RESID 128 (C): HA 4.196 4.196 4.489 -0.293 RESID 128 (C): C 177.798 177.798 177.504 0.294 RESID 128 (C): CA 65.208 65.208 61.218 3.990 RESID 128 (C): CB 26.945 26.945 26.399 0.546 RESID 128 (C): H 9.001 9.001 8.898 0.103 RESID 129 (Q): N 122.609 122.609 121.308 1.301 RESID 129 (Q): HA 3.804 3.804 4.089 -0.285 RESID 129 (Q): C 176.678 176.678 177.980 -1.302 RESID 129 (Q): CA 59.381 59.381 58.499 0.882 RESID 129 (Q): CB 28.109 28.109 27.303 0.806 RESID 129 (Q): H 8.853 8.853 8.950 -0.097 RESID 130 (A): N 122.827 122.827 122.545 0.282 RESID 130 (A): HA 4.057 4.057 4.093 -0.036 RESID 130 (A): C 177.984 177.984 179.710 -1.726 RESID 130 (A): CA 54.528 54.528 54.519 0.009 RESID 130 (A): CB 18.767 18.767 18.109 0.658 RESID 130 (A): H 7.779 7.779 7.718 0.061 RESID 131 (Y): N 120.835 120.835 119.700 1.135 RESID 131 (Y): HA 4.449 4.449 4.183 0.266 RESID 131 (Y): C 175.445 175.445 176.779 -1.334 RESID 131 (Y): CA 57.732 57.732 59.895 -2.163 RESID 131 (Y): CB 39.526 39.526 39.119 0.407 RESID 131 (Y): H 8.961 8.961 7.958 1.003 RESID 132 (G): N 105.241 105.241 104.632 0.609 RESID 132 (G): C 171.502 171.502 174.148 -2.646 RESID 132 (G): CA 44.783 44.783 45.410 -0.627 RESID 132 (G): H 8.031 8.031 7.999 0.032 RESID 133 (K): N 120.840 120.840 118.528 2.312 RESID 133 (K): HA 4.594 4.594 4.784 -0.190 RESID 133 (K): C 169.249 169.249 174.000 -4.751 RESID 133 (K): CA 54.472 54.472 53.115 1.357 RESID 133 (K): CB 33.454 33.454 35.202 -1.748 RESID 133 (K): H 7.577 7.577 7.610 -0.033 RESID 134 (P): HA 4.733 4.733 4.343 0.390 RESID 134 (P): C 171.449 171.449 175.490 -4.041 RESID 134 (P): CA 62.111 62.111 63.444 -1.333 RESID 134 (P): CB 33.825 33.825 32.321 1.504 RESID 135 (L): N 113.273 113.273 121.246 -7.973 RESID 135 (L): HA 4.799 4.799 5.094 -0.295 RESID 135 (L): C 177.456 177.456 176.025 1.431 RESID 135 (L): CA 52.729 52.729 53.078 -0.349 RESID 135 (L): CB 45.694 45.694 45.846 -0.152 RESID 135 (L): H 8.047 8.047 8.456 -0.409 RESID 136 (V): N 121.108 121.108 123.593 -2.485 RESID 136 (V): HA 4.373 4.373 4.030 0.343 RESID 136 (V): C 174.541 174.541 174.450 0.091 RESID 136 (V): CA 63.623 63.623 62.932 0.691 RESID 136 (V): CB 32.755 32.755 32.823 -0.068 RESID 136 (V): H 7.445 7.445 8.295 -0.850 RESID 137 (S): N 122.661 122.661 120.979 1.682 RESID 137 (S): HA 4.884 4.884 5.129 -0.245 RESID 137 (S): C 172.078 172.078 173.607 -1.529 RESID 137 (S): CA 58.578 58.578 56.537 2.041 RESID 137 (S): CB 66.225 66.225 64.889 1.336 RESID 137 (S): H 8.949 8.949 8.520 0.429 RESID 138 (T): N 123.977 123.977 122.195 1.782 RESID 138 (T): HA 4.732 4.732 4.699 0.033 RESID 138 (T): C 171.239 171.239 173.251 -2.012 RESID 138 (T): CA 59.571 59.571 60.736 -1.165 RESID 138 (T): CB 69.570 69.570 72.094 -2.524 RESID 138 (T): H 8.361 8.361 8.976 -0.615 RESID 139 (S): HA 4.097 4.097 4.412 -0.315 RESID 139 (S): C 174.145 174.145 175.309 -1.164 RESID 139 (S): CA 60.310 60.310 58.387 1.923 RESID 139 (S): CB 63.580 63.580 64.096 -0.516 RESID 140 (A): N 127.002 127.002 128.032 -1.030 RESID 140 (A): HA 4.292 4.292 4.165 0.127 RESID 140 (A): C 171.873 171.873 178.004 -6.131 RESID 140 (A): CA 51.170 51.170 53.639 -2.469 RESID 140 (A): CB 17.031 17.031 19.168 -2.137 RESID 140 (A): H 8.890 8.890 8.860 0.030 RESID 141 (N): N 122.123 122.123 116.711 5.412 RESID 141 (N): HA 4.977 4.977 4.477 0.500 RESID 141 (N): C 173.216 173.216 174.912 -1.696 RESID 141 (N): CA 53.779 53.779 53.489 0.290 RESID 141 (N): CB 40.556 40.556 38.410 2.146 RESID 141 (N): H 7.493 7.493 7.690 -0.197 RESID 142 (L): N 123.208 123.208 120.178 3.030 RESID 142 (L): HA 4.275 4.275 4.613 -0.338 RESID 142 (L): C 176.482 176.482 177.684 -1.202 RESID 142 (L): CA 53.429 53.429 53.175 0.254 RESID 142 (L): CB 41.651 41.651 45.631 -3.980 RESID 142 (L): H 8.213 8.213 7.889 0.324 RESID 143 (S): N 117.319 117.319 113.610 3.709 RESID 143 (S): HA 3.992 3.992 4.349 -0.357 RESID 143 (S): C 175.186 175.186 175.344 -0.158 RESID 143 (S): CA 60.151 60.151 60.422 -0.271 RESID 143 (S): CB 62.682 62.682 63.452 -0.770 RESID 143 (S): H 8.935 8.935 8.396 0.539 RESID 144 (G): N 116.524 116.524 108.187 8.337 RESID 144 (G): C 172.244 172.244 173.117 -0.873 RESID 144 (G): CA 45.389 45.389 45.026 0.363 RESID 144 (G): H 8.898 8.898 8.102 0.796 RESID 145 (L): N 124.304 124.304 124.307 -0.003 RESID 145 (L): HA 4.782 4.782 4.727 0.055 RESID 145 (L): C 172.917 172.917 175.121 -2.204 RESID 145 (L): CA 52.557 52.557 52.169 0.388 RESID 145 (L): CB 40.319 40.319 42.514 -2.195 RESID 145 (L): H 7.930 7.930 7.727 0.203 RESID 147 (P): C 175.700 175.700 176.418 -0.718 RESID 147 (P): CA 62.617 62.617 62.368 0.249 RESID 147 (P): CB 32.576 32.576 32.609 -0.034 RESID 148 (C): N 122.919 122.919 118.429 4.490 RESID 148 (C): HA 4.473 4.473 4.684 -0.210 RESID 148 (C): C 174.213 174.213 175.265 -1.052 RESID 148 (C): CA 60.338 60.338 57.394 2.944 RESID 148 (C): CB 31.176 31.176 27.753 3.422 RESID 148 (C): H 8.380 8.380 8.414 -0.034 RESID 149 (R): N 123.553 123.553 123.223 0.330 RESID 149 (R): HA 4.468 4.468 4.096 0.372 RESID 149 (R): C 173.394 173.394 175.102 -1.708 RESID 149 (R): CA 57.222 57.222 58.309 -1.087 RESID 149 (R): CB 32.420 32.420 30.274 2.146 RESID 149 (R): H 9.767 9.767 8.349 1.418 RESID 150 (T): N 108.055 108.055 107.612 0.443 RESID 150 (T): HA 4.905 4.905 3.347 1.558 RESID 150 (T): C 172.896 172.896 174.635 -1.739 RESID 150 (T): CA 58.419 58.419 59.314 -0.895 RESID 150 (T): CB 73.440 73.440 72.016 1.424 RESID 150 (T): H 7.056 7.056 7.107 -0.051 RESID 151 (V): N 122.603 122.603 118.035 4.568 RESID 151 (V): C 175.607 175.607 176.828 -1.221 RESID 151 (V): CA 66.251 66.251 65.055 1.196 RESID 151 (V): CB 31.676 31.676 30.924 0.752 RESID 151 (V): H 8.697 8.697 8.387 0.310 RESID 152 (D): N 120.304 120.304 120.138 0.166 RESID 152 (D): HA 4.208 4.208 4.301 -0.093 RESID 152 (D): C 178.056 178.056 178.248 -0.192 RESID 152 (D): CA 57.609 57.609 57.571 0.038 RESID 152 (D): CB 40.096 40.096 40.126 -0.030 RESID 152 (D): H 8.060 8.060 7.910 0.150 RESID 153 (E): N 122.287 122.287 120.802 1.485 RESID 153 (E): HA 3.974 3.974 4.062 -0.088 RESID 153 (E): C 177.497 177.497 178.758 -1.261 RESID 153 (E): CA 59.610 59.610 59.141 0.469 RESID 153 (E): CB 29.286 29.286 29.290 -0.004 RESID 153 (E): H 7.752 7.752 8.284 -0.532 RESID 154 (V): N 121.854 121.854 120.048 1.806 RESID 154 (V): HA 3.917 3.917 3.761 0.156 RESID 154 (V): C 176.989 176.989 178.096 -1.107 RESID 154 (V): CA 66.407 66.407 65.887 0.520 RESID 154 (V): CB 30.880 30.880 31.293 -0.413 RESID 154 (V): H 7.534 7.534 7.609 -0.075 RESID 155 (R): N 120.258 120.258 120.006 0.252 RESID 155 (R): HA 3.806 3.806 4.383 -0.577 RESID 155 (R): C 177.648 177.648 178.695 -1.047 RESID 155 (R): CA 58.904 58.904 58.622 0.282 RESID 155 (R): CB 29.825 29.825 30.121 -0.296 RESID 155 (R): H 8.180 8.180 7.741 0.439 RESID 156 (A): N 123.373 123.373 122.363 1.010 RESID 156 (A): HA 3.998 3.998 4.053 -0.055 RESID 156 (A): C 177.874 177.874 179.549 -1.675 RESID 156 (A): CA 54.785 54.785 54.725 0.060 RESID 156 (A): CB 18.125 18.125 18.438 -0.313 RESID 156 (A): H 7.762 7.762 8.339 -0.577 RESID 157 (Q): N 117.053 117.053 117.180 -0.127 RESID 157 (Q): HA 3.898 3.898 4.254 -0.356 RESID 157 (Q): C 175.684 175.684 176.984 -1.300 RESID 157 (Q): CA 59.242 59.242 57.593 1.649 RESID 157 (Q): CB 30.256 30.256 29.325 0.931 RESID 157 (Q): H 7.542 7.542 8.342 -0.800 RESID 158 (F): N 115.624 115.624 118.143 -2.519 RESID 158 (F): HA 4.007 4.007 4.943 -0.936 RESID 158 (F): C 174.990 174.990 175.487 -0.497 RESID 158 (F): CA 58.835 58.835 58.700 0.135 RESID 158 (F): CB 38.720 38.720 40.861 -2.142 RESID 158 (F): H 8.819 8.819 8.079 0.740 RESID 159 (G): N 111.409 111.409 107.721 3.688 RESID 159 (G): C 173.290 173.290 174.446 -1.156 RESID 159 (G): CA 44.494 44.494 44.786 -0.292 RESID 159 (G): H 7.449 7.449 7.622 -0.173 RESID 160 (A): N 124.308 124.308 123.639 0.669 RESID 160 (A): HA 3.801 3.801 4.283 -0.482 RESID 160 (A): C 177.072 177.072 178.134 -1.062 RESID 160 (A): CA 55.117 55.117 54.636 0.481 RESID 160 (A): CB 18.583 18.583 19.075 -0.492 RESID 160 (A): H 8.404 8.404 7.606 0.798 RESID 161 (A): N 119.400 119.400 118.030 1.370 RESID 161 (A): HA 4.386 4.386 4.015 0.371 RESID 161 (A): C 176.067 176.067 176.438 -0.371 RESID 161 (A): CA 51.133 51.133 52.946 -1.812 RESID 161 (A): CB 18.726 18.726 18.213 0.513 RESID 161 (A): H 8.386 8.386 8.610 -0.224 RESID 162 (F): N 127.462 127.462 113.861 13.601 RESID 162 (F): HA 4.360 4.360 4.595 -0.235 RESID 162 (F): C 172.700 172.700 174.239 -1.539 RESID 162 (F): CA 57.939 57.939 59.154 -1.214 RESID 162 (F): CB 40.230 40.230 38.817 1.413 RESID 162 (F): H 7.581 7.581 7.905 -0.324 RESID 163 (P): HA 4.335 4.335 4.602 -0.267 RESID 163 (P): C 173.089 173.089 175.003 -1.914 RESID 163 (P): CA 63.211 63.211 63.410 -0.199 RESID 163 (P): CB 31.047 31.047 30.364 0.683 RESID 164 (V): N 124.556 124.556 112.993 11.563 RESID 164 (V): HA 4.954 4.954 4.423 0.531 RESID 164 (V): C 173.228 173.228 174.383 -1.155 RESID 164 (V): CA 58.672 58.672 59.468 -0.796 RESID 164 (V): CB 35.060 35.060 35.266 -0.206 RESID 164 (V): H 8.047 8.047 7.268 0.779 RESID 165 (V): N 132.621 132.621 118.727 13.894 RESID 165 (V): HA 4.383 4.383 4.526 -0.143 RESID 165 (V): C 171.674 171.674 174.275 -2.601 RESID 165 (V): CA 59.631 59.631 59.530 0.101 RESID 165 (V): CB 32.569 32.569 30.611 1.958 RESID 165 (V): H 8.854 8.854 8.326 0.528 RESID 166 (P): HA 4.116 4.116 4.238 -0.122 RESID 166 (P): C 174.005 174.005 176.615 -2.610 RESID 166 (P): CA 62.670 62.670 63.934 -1.264 RESID 166 (P): CB 32.127 32.127 32.349 -0.222 RESID 167 (G): N 106.326 106.326 110.063 -3.737 RESID 167 (G): C 170.058 170.058 173.098 -3.040 RESID 167 (G): CA 44.270 44.270 45.237 -0.967 RESID 167 (G): H 7.099 7.099 8.282 -1.183 RESID 168 (E): N 119.375 119.375 118.764 0.611 RESID 168 (E): HA 4.939 4.939 4.812 0.127 RESID 168 (E): C 176.492 176.492 174.550 1.942 RESID 168 (E): CA 54.669 54.669 55.659 -0.990 RESID 168 (E): CB 32.544 32.544 31.241 1.303 RESID 168 (E): H 8.534 8.534 8.332 0.202 RESID 169 (T): N 113.112 113.112 113.379 -0.267 RESID 169 (T): HA 4.436 4.436 4.341 0.095 RESID 169 (T): C 173.498 173.498 173.273 0.225 RESID 169 (T): CA 61.481 61.481 61.493 -0.012 RESID 169 (T): CB 70.152 70.152 70.366 -0.214 RESID 169 (T): H 8.724 8.724 8.282 0.442 RESID 170 (G): N 108.019 108.019 112.661 -4.642 RESID 170 (G): C 173.724 173.724 173.045 0.679 RESID 170 (G): CA 46.089 46.089 45.912 0.177 RESID 170 (G): H 8.407 8.407 8.137 0.270 RESID 171 (G): N 108.426 108.426 109.376 -0.950 RESID 171 (G): C 173.321 173.321 174.014 -0.693 RESID 171 (G): CA 45.900 45.900 45.633 0.267 RESID 171 (G): H 7.918 7.918 8.157 -0.239 RESID 172 (R): N 121.603 121.603 120.744 0.859 RESID 172 (R): HA 4.282 4.282 4.236 0.046 RESID 172 (R): C 175.010 175.010 177.130 -2.120 RESID 172 (R): CA 56.194 56.194 56.688 -0.494 RESID 172 (R): CB 30.604 30.604 30.291 0.313 RESID 172 (R): H 8.005 8.005 8.450 -0.445 RESID 173 (L): N 123.359 123.359 119.184 4.175 RESID 173 (L): HA 4.197 4.197 4.122 0.075 RESID 173 (L): C 175.601 175.601 177.227 -1.626 RESID 173 (L): CA 56.128 56.128 56.024 0.104 RESID 173 (L): CB 42.844 42.844 41.469 1.375 RESID 173 (L): H 8.458 8.458 7.675 0.783 RESID 174 (N): N 118.703 118.703 115.313 3.390 RESID 174 (N): HA 5.082 5.082 4.416 0.666 RESID 174 (N): C 170.928 170.928 173.829 -2.901 RESID 174 (N): CA 51.065 51.065 52.709 -1.644 RESID 174 (N): CB 39.723 39.723 38.089 1.634 RESID 174 (N): H 7.920 7.920 7.853 0.067 RESID 175 (P): HA 5.107 5.107 4.285 0.822 RESID 175 (P): C 174.798 174.798 176.212 -1.414 RESID 175 (P): CA 62.540 62.540 63.762 -1.222 RESID 175 (P): CB 32.325 32.325 32.029 0.296 RESID 176 (S): N 119.226 119.226 114.772 4.454 RESID 176 (S): HA 4.107 4.107 4.547 -0.440 RESID 176 (S): C 173.269 173.269 173.619 -0.350 RESID 176 (S): CA 59.755 59.755 57.244 2.511 RESID 176 (S): CB 64.075 64.075 64.150 -0.075 RESID 176 (S): H 8.429 8.429 7.679 0.750 RESID 177 (E): N 127.233 127.233 122.879 4.354 RESID 177 (E): HA 4.527 4.527 4.517 0.010 RESID 177 (E): C 172.752 172.752 174.311 -1.559 RESID 177 (E): CA 56.133 56.133 54.557 1.576 RESID 177 (E): CB 31.251 31.251 33.092 -1.841 RESID 177 (E): H 8.075 8.075 8.382 -0.307 RESID 178 (I): N 124.536 124.536 119.551 4.985 RESID 178 (I): HA 4.773 4.773 4.612 0.161 RESID 178 (I): C 174.097 174.097 174.924 -0.827 RESID 178 (I): CA 60.257 60.257 59.922 0.335 RESID 178 (I): CB 39.202 39.202 39.519 -0.317 RESID 178 (I): H 8.388 8.388 8.252 0.136 RESID 179 (R): N 127.001 127.001 126.966 0.035 RESID 179 (R): HA 4.888 4.888 4.678 0.210 RESID 179 (R): C 173.066 173.066 174.214 -1.148 RESID 179 (R): CA 53.857 53.857 53.461 0.396 RESID 179 (R): CB 35.040 35.040 34.547 0.493 RESID 179 (R): H 8.859 8.859 8.538 0.321 RESID 180 (D): N 123.986 123.986 120.596 3.390 RESID 180 (D): HA 4.450 4.450 4.726 -0.276 RESID 180 (D): C 176.171 176.171 176.506 -0.335 RESID 180 (D): CA 54.502 54.502 54.432 0.070 RESID 180 (D): CB 43.459 43.459 40.524 2.935 RESID 180 (D): H 8.727 8.727 8.783 -0.056 RESID 181 (A): N 130.994 130.994 127.899 3.095 RESID 181 (A): HA 3.517 3.517 4.095 -0.578 RESID 181 (A): C 175.373 175.373 178.179 -2.806 RESID 181 (A): CA 55.196 55.196 54.009 1.187 RESID 181 (A): CB 18.266 18.266 17.803 0.463 RESID 181 (A): H 8.741 8.741 8.484 0.257 RESID 182 (L): N 114.377 114.377 117.377 -3.000 RESID 182 (L): HA 4.019 4.019 4.133 -0.114 RESID 182 (L): C 178.118 178.118 178.598 -0.480 RESID 182 (L): CA 56.586 56.586 57.187 -0.601 RESID 182 (L): CB 41.092 41.092 41.119 -0.027 RESID 182 (L): H 8.324 8.324 8.180 0.144 RESID 183 (T): N 107.179 107.179 109.986 -2.807 RESID 183 (T): HA 4.397 4.397 4.400 -0.003 RESID 183 (T): C 175.103 175.103 176.032 -0.929 RESID 183 (T): CA 61.290 61.290 62.231 -0.941 RESID 183 (T): CB 71.039 71.039 70.784 0.255 RESID 183 (T): H 7.582 7.582 7.615 -0.033 RESID 184 (G): N 112.846 112.846 112.243 0.603 RESID 184 (G): C 172.192 172.192 174.540 -2.348 RESID 184 (G): CA 45.794 45.794 45.619 0.175 RESID 184 (G): H 8.382 8.382 8.357 0.025 RESID 185 (E): N 122.081 122.081 119.400 2.681 RESID 185 (E): HA 4.180 4.180 4.349 -0.169 RESID 185 (E): C 174.503 174.503 176.868 -2.365 RESID 185 (E): CA 55.488 55.488 56.430 -0.942 RESID 185 (E): CB 31.102 31.102 30.349 0.753 RESID 185 (E): H 7.937 7.937 7.622 0.315 RESID 186 (L): N 122.997 122.997 121.035 1.962 RESID 186 (L): HA 4.271 4.271 4.366 -0.095 RESID 186 (L): C 175.746 175.746 176.324 -0.578 RESID 186 (L): CA 56.077 56.077 54.927 1.150 RESID 186 (L): CB 41.827 41.827 42.707 -0.880 RESID 186 (L): H 8.615 8.615 8.228 0.387 RESID 187 (F): N 127.401 127.401 119.121 8.280 RESID 187 (F): HA 4.390 4.390 4.784 -0.394 RESID 187 (F): C 173.366 173.366 175.374 -2.008 RESID 187 (F): CA 57.746 57.746 57.465 0.281 RESID 187 (F): CB 40.835 40.835 39.844 0.991 RESID 187 (F): H 8.798 8.798 8.387 0.411 RESID 188 (R): N 127.470 127.470 120.957 6.513 RESID 188 (R): HA 4.174 4.174 4.239 -0.065 RESID 188 (R): C 173.290 173.290 177.790 -4.500 RESID 188 (R): CA 55.338 55.338 57.049 -1.711 RESID 188 (R): CB 31.080 31.080 30.451 0.629 RESID 188 (R): H 8.019 8.019 7.675 0.344 RESID 189 (Q): N 124.578 124.578 119.025 5.553 RESID 189 (Q): HA 4.071 4.071 4.119 -0.048 RESID 189 (Q): C 173.819 173.819 176.712 -2.893 RESID 189 (Q): CA 55.784 55.784 57.042 -1.258 RESID 189 (Q): CB 29.808 29.808 28.684 1.124 RESID 189 (Q): H 8.174 8.174 8.430 -0.256 N HA C CA CB H RESID 4 (N): -1.058 0.135 -2.891 -1.696 0.016 -0.425 RESID 5 (L): 2.377 -0.029 -2.109 -1.564 0.447 -0.074 RESID 6 (Q): 3.701 0.016 -2.986 -1.596 0.732 -0.196 RESID 7 (R): 2.440 0.012 -1.465 -0.958 -0.332 0.187 RESID 8 (D): 2.373 -0.087 -1.941 -1.234 -0.030 -0.043 RESID 9 (A): 3.226 0.138 -0.124 -0.562 0.138 0.177 RESID 10 (I): 2.424 -0.123 -2.492 -0.538 -0.497 -0.010 RESID 11 (A): 1.185 -0.045 -0.322 0.228 -0.273 -0.770 RESID 12 (A): -0.413 0.080 -0.253 -0.328 -0.813 -0.208 RESID 13 (A): 1.006 -0.248 -1.850 -0.410 -0.602 -0.089 RESID 14 (I): 5.690 -0.655 -1.428 0.674 0.308 -0.249 RESID 15 (D): -0.160 0.006 -1.310 0.297 -0.590 -0.749 RESID 16 (V): 1.826 -0.243 -0.252 0.202 -0.254 -0.779 RESID 17 (L): 0.826 0.329 2.679 -0.596 -1.094 0.432 RESID 18 (N): 4.611 0.115 -2.650 -0.061 -0.704 0.674 RESID 19 (E): 3.146 0.140 -2.587 -1.176 -0.450 -0.783 RESID 20 (E): -2.512 -0.012 -0.959 0.532 -1.116 -0.534 RESID 21 (R): 2.438 -0.069 -1.634 0.737 1.819 -0.381 RESID 22 (V): -1.162 -0.024 -2.830 -1.172 0.656 -0.943 RESID 23 (I): -6.638 -0.009 -1.402 0.308 0.976 -0.776 RESID 24 (A): 0.478 1.436 -1.030 -2.412 3.282 0.011 RESID 25 (Y): -8.323 0.157 -4.447 0.008 -5.765 -0.428 RESID 26 (P): ----- -0.897 -2.602 0.169 -2.344 ----- RESID 27 (T): -9.707 -0.524 -2.807 -0.585 -2.583 -1.548 RESID 28 (E): -3.457 ----- -2.600 3.648 -0.817 1.551 RESID 29 (A): -3.670 0.348 -1.936 -0.668 3.296 0.764 RESID 30 (V): -8.173 0.657 0.787 -2.752 1.782 -0.227 RESID 31 (F): -0.145 0.052 -3.050 -0.530 -0.222 0.831 RESID 32 (G): 5.038 ----- -0.499 -2.584 ----- 1.062 RESID 33 (V): -2.437 -0.035 -0.396 0.178 -0.711 -0.147 RESID 34 (G): 0.287 ----- -2.591 1.742 ----- -0.178 RESID 35 (C): -4.019 -0.088 -3.102 -1.223 1.294 -1.585 RESID 36 (D): 0.728 ----- -1.284 -0.089 2.104 0.242 RESID 37 (P): ----- 0.306 -2.307 -0.792 0.609 ----- RESID 38 (D): -2.582 0.438 -0.110 0.594 2.601 -0.361 RESID 39 (S): 0.225 -0.074 -3.011 -2.146 -4.226 -0.805 RESID 40 (E): 8.115 ----- -1.436 -0.130 -0.312 -0.492 RESID 41 (T): 0.990 -0.559 -1.156 0.325 0.198 -0.322 RESID 42 (A): 4.012 -0.292 -2.043 0.563 1.180 0.850 RESID 43 (V): 0.734 0.362 -0.499 0.526 -1.105 0.802 RESID 44 (M): 0.753 0.303 0.962 -1.859 -2.869 0.676 RESID 45 (R): 3.070 0.134 -0.281 0.426 -0.621 -0.527 RESID 46 (L): 5.999 -0.183 -2.198 1.703 -0.655 0.314 RESID 47 (L): 3.531 -0.145 0.255 1.168 -2.100 0.777 RESID 48 (E): 1.280 -0.031 0.147 0.100 -0.544 0.251 RESID 49 (L): 6.165 -0.210 -0.920 0.919 0.348 0.167 RESID 50 (K): -2.968 -0.135 -3.014 -0.670 -1.085 0.077 RESID 51 (Q): 3.768 0.663 -1.952 -0.126 -0.743 -0.094 RESID 52 (R): 4.820 0.554 -2.537 -4.447 4.894 -0.274 RESID 53 (P): ----- -0.504 -0.436 -1.951 1.216 ----- RESID 54 (V): 5.489 1.111 -2.138 -2.327 0.449 1.062 RESID 55 (D): -0.824 -0.323 -2.341 -1.076 0.386 0.035 RESID 56 (K): 1.239 0.141 -0.984 2.176 -0.073 -0.275 RESID 57 (G): -0.658 ----- -3.651 -0.885 ----- -0.897 RESID 58 (L): 0.713 0.153 -2.566 -2.181 5.248 0.457 RESID 59 (I): 4.576 0.117 -0.274 -0.208 -6.062 -0.100 RESID 60 (L): -1.594 0.367 -1.791 -0.570 -1.004 0.035 RESID 61 (I): 1.958 0.089 -2.484 0.208 1.088 0.897 RESID 62 (A): -4.979 0.362 -1.369 0.537 2.718 -0.705 RESID 63 (A): -4.067 -0.724 -0.941 0.617 1.164 -0.755 RESID 64 (N): -5.770 -0.499 -2.957 0.184 -0.267 -0.636 RESID 65 (Y): 0.439 -0.473 -1.419 -0.677 0.860 0.126 RESID 66 (E): 0.523 -0.581 0.184 0.885 -0.471 -0.427 RESID 67 (Q): 1.678 -0.411 -1.188 1.383 0.338 -0.113 RESID 68 (L): -3.837 -0.425 -2.201 -0.315 1.527 -0.879 RESID 69 (K): 0.156 ----- -2.853 2.180 -1.874 -0.873 RESID 70 (P): ----- -0.478 -0.519 1.533 -0.964 ----- RESID 71 (Y): -6.714 -0.527 -0.146 0.005 0.426 0.142 RESID 72 (I): -3.083 0.746 -3.492 -0.160 0.769 -0.025 RESID 73 (D): -0.342 0.549 -3.572 -4.068 0.255 -0.625 RESID 74 (D): 8.025 0.610 1.795 -3.037 1.396 -0.164 RESID 75 (T): 2.738 -0.218 -0.843 1.048 0.985 0.712 RESID 76 (M): 2.230 0.193 -1.600 0.010 -3.094 1.011 RESID 77 (L): 3.805 0.098 -0.126 -0.374 0.281 -0.384 RESID 78 (T): 3.933 -0.003 -0.506 0.986 0.121 1.516 RESID 79 (D): -1.428 -0.078 -0.621 0.551 -0.893 0.064 RESID 80 (V): 1.005 -0.029 -0.276 -0.387 0.263 0.462 RESID 81 (Q): 4.030 -0.107 -0.391 -0.786 0.483 -0.458 RESID 82 (R): 1.430 -0.547 -2.894 2.287 0.977 0.411 RESID 83 (E): -0.037 0.084 -0.948 -0.315 -0.385 -0.172 RESID 84 (T): 1.330 -0.288 -2.408 -0.981 -0.246 -0.589 RESID 85 (I): 1.965 -1.075 -1.960 -1.149 -0.026 -1.382 RESID 86 (F): -3.398 -0.137 0.769 -1.257 -2.767 -0.289 RESID 87 (S): 1.250 0.100 0.017 0.815 -0.994 -0.520 RESID 88 (R): 1.252 0.253 -1.642 0.985 -1.534 -0.141 RESID 89 (W): 0.270 0.845 -2.547 -5.027 5.012 -0.223 RESID 90 (P): ----- 0.063 -1.620 -2.370 1.720 ----- RESID 91 (G): 7.008 ----- -2.173 1.926 ----- 1.396 RESID 92 (P): ----- 0.259 -3.223 -1.535 -3.108 ----- RESID 93 (V): 9.675 0.462 -3.569 -0.573 1.349 1.211 RESID 94 (T): 5.675 0.630 -1.257 -1.526 -0.138 0.263 RESID 95 (F): 4.243 0.388 -0.544 0.818 2.394 1.296 RESID 96 (V): 2.614 -0.067 -0.490 1.003 1.171 0.500 RESID 97 (F): 4.109 -0.051 -2.511 -0.064 1.519 0.635 RESID 98 (P): ----- -0.933 -2.879 1.258 0.951 ----- RESID 99 (A): -1.979 0.854 -2.072 -1.280 1.339 0.504 RESID 100 (P): ----- ----- 0.171 -0.992 0.539 ----- RESID 101 (A): 0.741 -0.159 -2.368 0.555 -0.677 0.494 RESID 102 (T): 22.892 -0.226 -0.556 -1.816 0.290 -0.883 RESID 103 (T): 8.788 0.025 -3.589 2.645 -1.247 0.163 RESID 104 (P): ----- ----- 0.358 -2.101 -1.859 ----- RESID 105 (R): 9.380 0.408 0.965 -0.507 0.045 0.571 RESID 106 (W): -2.508 -0.145 -2.032 0.568 -3.025 -1.392 RESID 107 (L): 5.673 0.308 -2.044 -2.742 5.284 -0.112 RESID 108 (T): -2.786 -0.432 3.272 0.927 -2.570 -0.086 RESID 109 (G): 4.050 ----- 0.595 -0.350 ----- -0.359 RESID 110 (R): 6.273 -0.244 -1.584 0.247 -1.787 0.739 RESID 111 (F): 2.166 0.118 -0.612 -0.134 0.344 -0.834 RESID 112 (D): 7.059 0.544 -0.226 0.413 0.103 1.673 RESID 113 (S): -0.998 -0.380 -2.311 -0.703 -0.070 -0.355 RESID 114 (L): 7.759 -0.269 -3.789 0.172 3.133 0.840 RESID 115 (A): 9.429 0.332 -2.240 -1.645 1.138 -0.155 RESID 116 (V): -9.184 0.788 -0.257 -2.006 -0.926 0.448 RESID 117 (R): -0.482 0.046 -1.916 2.269 2.628 -0.157 RESID 118 (V): ----- -1.434 -2.669 -0.199 -3.455 ----- RESID 119 (T): -0.151 -0.303 -2.713 0.138 -1.992 -1.278 RESID 120 (D): -0.207 -0.540 1.846 -2.456 -0.022 -0.192 RESID 121 (H): 10.541 ----- 0.204 0.076 1.657 0.300 RESID 122 (P): ----- -0.895 -4.460 3.345 -0.699 ----- RESID 123 (L): 3.493 0.076 -1.663 1.360 0.377 0.258 RESID 124 (V): 3.284 -0.478 -0.820 0.886 -0.386 -0.294 RESID 125 (V): 3.401 -0.475 -1.493 1.194 0.858 1.177 RESID 126 (A): -0.596 0.035 -0.357 0.280 -0.159 -0.809 RESID 127 (L): 4.090 -0.267 -2.136 1.025 0.388 0.823 RESID 128 (C): 0.050 -0.293 0.294 3.990 0.546 0.103 RESID 129 (Q): 1.301 -0.285 -1.302 0.882 0.806 -0.097 RESID 130 (A): 0.282 -0.036 -1.726 0.009 0.658 0.061 RESID 131 (Y): 1.135 0.266 -1.334 -2.163 0.407 1.003 RESID 132 (G): 0.609 ----- -2.646 -0.627 ----- 0.032 RESID 133 (K): 2.312 -0.190 -4.751 1.357 -1.748 -0.033 RESID 134 (P): ----- 0.390 -4.041 -1.333 1.504 ----- RESID 135 (L): -7.973 -0.295 1.431 -0.349 -0.152 -0.409 RESID 136 (V): -2.485 0.343 0.091 0.691 -0.068 -0.850 RESID 137 (S): 1.682 -0.245 -1.529 2.041 1.336 0.429 RESID 138 (T): 1.782 0.033 -2.012 -1.165 -2.524 -0.615 RESID 139 (S): ----- -0.315 -1.164 1.923 -0.516 ----- RESID 140 (A): -1.030 0.127 -6.131 -2.469 -2.137 0.030 RESID 141 (N): 5.412 0.500 -1.696 0.290 2.146 -0.197 RESID 142 (L): 3.030 -0.338 -1.202 0.254 -3.980 0.324 RESID 143 (S): 3.709 -0.357 -0.158 -0.271 -0.770 0.539 RESID 144 (G): 8.337 ----- -0.873 0.363 ----- 0.796 RESID 145 (L): -0.003 0.055 -2.204 0.388 -2.195 0.203 RESID 147 (P): ----- ----- -0.718 0.249 -0.034 ----- RESID 148 (C): 4.490 -0.210 -1.052 2.944 3.422 -0.034 RESID 149 (R): 0.330 0.372 -1.708 -1.087 2.146 1.418 RESID 150 (T): 0.443 1.558 -1.739 -0.895 1.424 -0.051 RESID 151 (V): 4.568 ----- -1.221 1.196 0.752 0.310 RESID 152 (D): 0.166 -0.093 -0.192 0.038 -0.030 0.150 RESID 153 (E): 1.485 -0.088 -1.261 0.469 -0.004 -0.532 RESID 154 (V): 1.806 0.156 -1.107 0.520 -0.413 -0.075 RESID 155 (R): 0.252 -0.577 -1.047 0.282 -0.296 0.439 RESID 156 (A): 1.010 -0.055 -1.675 0.060 -0.313 -0.577 RESID 157 (Q): -0.127 -0.356 -1.300 1.649 0.931 -0.800 RESID 158 (F): -2.519 -0.936 -0.497 0.135 -2.142 0.740 RESID 159 (G): 3.688 ----- -1.156 -0.292 ----- -0.173 RESID 160 (A): 0.669 -0.482 -1.062 0.481 -0.492 0.798 RESID 161 (A): 1.370 0.371 -0.371 -1.812 0.513 -0.224 RESID 162 (F): 13.601 -0.235 -1.539 -1.214 1.413 -0.324 RESID 163 (P): ----- -0.267 -1.914 -0.199 0.683 ----- RESID 164 (V): 11.563 0.531 -1.155 -0.796 -0.206 0.779 RESID 165 (V): 13.894 -0.143 -2.601 0.101 1.958 0.528 RESID 166 (P): ----- -0.122 -2.610 -1.264 -0.222 ----- RESID 167 (G): -3.737 ----- -3.040 -0.967 ----- -1.183 RESID 168 (E): 0.611 0.127 1.942 -0.990 1.303 0.202 RESID 169 (T): -0.267 0.095 0.225 -0.012 -0.214 0.442 RESID 170 (G): -4.642 ----- 0.679 0.177 ----- 0.270 RESID 171 (G): -0.950 ----- -0.693 0.267 ----- -0.239 RESID 172 (R): 0.859 0.046 -2.120 -0.494 0.313 -0.445 RESID 173 (L): 4.175 0.075 -1.626 0.104 1.375 0.783 RESID 174 (N): 3.390 0.666 -2.901 -1.644 1.634 0.067 RESID 175 (P): ----- 0.822 -1.414 -1.222 0.296 ----- RESID 176 (S): 4.454 -0.440 -0.350 2.511 -0.075 0.750 RESID 177 (E): 4.354 0.010 -1.559 1.576 -1.841 -0.307 RESID 178 (I): 4.985 0.161 -0.827 0.335 -0.317 0.136 RESID 179 (R): 0.035 0.210 -1.148 0.396 0.493 0.321 RESID 180 (D): 3.390 -0.276 -0.335 0.070 2.935 -0.056 RESID 181 (A): 3.095 -0.578 -2.806 1.187 0.463 0.257 RESID 182 (L): -3.000 -0.114 -0.480 -0.601 -0.027 0.144 RESID 183 (T): -2.807 -0.003 -0.929 -0.941 0.255 -0.033 RESID 184 (G): 0.603 ----- -2.348 0.175 ----- 0.025 RESID 185 (E): 2.681 -0.169 -2.365 -0.942 0.753 0.315 RESID 186 (L): 1.962 -0.095 -0.578 1.150 -0.880 0.387 RESID 187 (F): 8.280 -0.394 -2.008 0.281 0.991 0.411 RESID 188 (R): 6.513 -0.065 -4.500 -1.711 0.629 0.344 RESID 189 (Q): 5.553 -0.048 -2.893 -1.258 1.124 -0.256 DATA CS_STAT_INFO N RMS: 4.659 ppm Count: 168 Average Difference: -1.672 +/- 4.361 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 186 Average Difference: 0.007 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.998 ppm Count: 186 Average Difference: 1.448 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 186 Average Difference: 0.155 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 1.715 ppm Count: 174 Average Difference: -0.084 +/- 1.718 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 168 Average Difference: -0.027 +/- 0.629 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.862 -0.239 RESID 3 (N): C 174.127 174.127 175.616 -1.489 RESID 3 (N): CA 53.199 53.199 52.971 0.228 RESID 3 (N): CB 38.892 38.892 39.497 -0.605 RESID 4 (N): N 121.054 121.054 121.069 -0.015 RESID 4 (N): HA 4.636 4.636 4.752 -0.116 RESID 4 (N): C 173.961 173.961 176.877 -2.916 RESID 4 (N): CA 54.075 54.075 54.337 -0.262 RESID 4 (N): CB 38.287 38.287 38.729 -0.442 RESID 4 (N): H 8.567 8.567 8.790 -0.223 RESID 5 (L): N 123.529 123.529 120.863 2.666 RESID 5 (L): HA 4.151 4.151 4.000 0.151 RESID 5 (L): C 177.157 177.157 178.300 -1.143 RESID 5 (L): CA 56.708 56.708 58.234 -1.526 RESID 5 (L): CB 41.788 41.788 41.550 0.238 RESID 5 (L): H 8.084 8.084 8.215 -0.131 RESID 6 (Q): N 122.323 122.323 118.063 4.260 RESID 6 (Q): HA 4.062 4.062 3.992 0.070 RESID 6 (Q): C 175.439 175.439 178.324 -2.885 RESID 6 (Q): CA 57.994 57.994 59.174 -1.180 RESID 6 (Q): CB 28.954 28.954 28.336 0.618 RESID 6 (Q): H 8.310 8.310 8.391 -0.081 RESID 7 (R): N 122.314 122.314 119.096 3.218 RESID 7 (R): HA 4.023 4.023 4.014 0.009 RESID 7 (R): C 177.094 177.094 178.654 -1.560 RESID 7 (R): CA 58.748 58.748 59.444 -0.696 RESID 7 (R): CB 29.783 29.783 30.017 -0.234 RESID 7 (R): H 8.164 8.164 7.931 0.233 RESID 8 (D): N 122.398 122.398 120.040 2.358 RESID 8 (D): HA 4.420 4.420 4.494 -0.074 RESID 8 (D): C 176.645 176.645 178.062 -1.417 RESID 8 (D): CA 56.286 56.286 57.202 -0.916 RESID 8 (D): CB 40.228 40.228 40.600 -0.372 RESID 8 (D): H 8.330 8.330 8.278 0.052 RESID 9 (A): N 126.091 126.091 122.628 3.463 RESID 9 (A): HA 4.161 4.161 4.015 0.146 RESID 9 (A): C 179.393 179.393 179.715 -0.322 RESID 9 (A): CA 54.876 54.876 55.405 -0.529 RESID 9 (A): CB 18.839 18.839 18.739 0.100 RESID 9 (A): H 8.191 8.191 7.931 0.260 RESID 10 (I): N 121.817 121.817 119.186 2.631 RESID 10 (I): HA 3.525 3.525 3.638 -0.113 RESID 10 (I): C 175.414 175.414 177.853 -2.439 RESID 10 (I): CA 64.916 64.916 65.402 -0.486 RESID 10 (I): CB 37.411 37.411 37.895 -0.484 RESID 10 (I): H 8.177 8.177 7.993 0.184 RESID 11 (A): N 123.770 123.770 122.560 1.210 RESID 11 (A): HA 3.946 3.946 3.970 -0.024 RESID 11 (A): C 178.972 178.972 179.208 -0.236 RESID 11 (A): CA 55.432 55.432 55.203 0.229 RESID 11 (A): CB 17.861 17.861 18.103 -0.242 RESID 11 (A): H 7.906 7.906 8.495 -0.589 RESID 12 (A): N 120.766 120.766 121.085 -0.319 RESID 12 (A): HA 4.081 4.081 3.984 0.097 RESID 12 (A): C 178.989 178.989 179.227 -0.238 RESID 12 (A): CA 54.654 54.654 54.961 -0.307 RESID 12 (A): CB 17.682 17.682 18.446 -0.764 RESID 12 (A): H 7.922 7.922 8.144 -0.222 RESID 13 (A): N 123.093 123.093 121.842 1.251 RESID 13 (A): HA 3.783 3.783 3.971 -0.188 RESID 13 (A): C 177.735 177.735 179.661 -1.926 RESID 13 (A): CA 54.752 54.752 55.259 -0.507 RESID 13 (A): CB 18.359 18.359 18.742 -0.383 RESID 13 (A): H 7.793 7.793 7.769 0.024 RESID 14 (I): N 120.835 120.835 114.668 6.167 RESID 14 (I): HA 3.094 3.094 3.752 -0.658 RESID 14 (I): C 176.036 176.036 177.417 -1.381 RESID 14 (I): CA 65.331 65.331 64.862 0.469 RESID 14 (I): CB 37.710 37.710 37.511 0.199 RESID 14 (I): H 8.101 8.101 8.176 -0.075 RESID 15 (D): N 121.557 121.557 121.849 -0.292 RESID 15 (D): HA 4.379 4.379 4.362 0.017 RESID 15 (D): C 177.414 177.414 178.821 -1.407 RESID 15 (D): CA 57.885 57.885 57.473 0.412 RESID 15 (D): CB 39.705 39.705 40.205 -0.500 RESID 15 (D): H 7.456 7.456 8.298 -0.842 RESID 16 (V): N 121.544 121.544 119.647 1.897 RESID 16 (V): HA 3.454 3.454 3.697 -0.243 RESID 16 (V): C 178.087 178.087 178.433 -0.346 RESID 16 (V): CA 66.500 66.500 66.240 0.260 RESID 16 (V): CB 31.134 31.134 31.267 -0.133 RESID 16 (V): H 7.146 7.146 7.953 -0.807 RESID 17 (L): N 123.377 123.377 120.776 2.601 RESID 17 (L): HA 4.511 4.511 3.963 0.548 RESID 17 (L): C 181.580 181.580 178.031 3.549 RESID 17 (L): CA 57.454 57.454 58.008 -0.554 RESID 17 (L): CB 40.991 40.991 41.953 -0.962 RESID 17 (L): H 8.503 8.503 8.067 0.436 RESID 18 (N): N 121.118 121.118 115.698 5.420 RESID 18 (N): HA 4.723 4.723 4.704 0.019 RESID 18 (N): C 174.689 174.689 176.863 -2.174 RESID 18 (N): CA 54.922 54.922 55.065 -0.143 RESID 18 (N): CB 38.039 38.039 38.992 -0.953 RESID 18 (N): H 8.773 8.773 8.164 0.609 RESID 19 (E): N 122.095 122.095 118.866 3.229 RESID 19 (E): HA 4.414 4.414 4.232 0.182 RESID 19 (E): C 173.511 173.511 176.367 -2.856 RESID 19 (E): CA 56.045 56.045 57.790 -1.745 RESID 19 (E): CB 29.558 29.558 30.630 -1.072 RESID 19 (E): H 7.585 7.585 8.492 -0.907 RESID 20 (E): N 112.784 112.784 116.764 -3.980 RESID 20 (E): HA 3.921 3.921 4.004 -0.083 RESID 20 (E): C 173.674 173.674 174.796 -1.122 RESID 20 (E): CA 57.588 57.588 57.219 0.369 RESID 20 (E): CB 26.401 26.401 27.924 -1.523 RESID 20 (E): H 7.981 7.981 8.489 -0.508 RESID 21 (R): N 117.844 117.844 119.008 -1.164 RESID 21 (R): HA 4.602 4.602 4.486 0.116 RESID 21 (R): C 172.958 172.958 173.593 -0.635 RESID 21 (R): CA 54.453 54.453 55.218 -0.765 RESID 21 (R): CB 33.313 33.313 31.491 1.822 RESID 21 (R): H 6.939 6.939 7.729 -0.790 RESID 22 (V): N 119.997 119.997 120.226 -0.229 RESID 22 (V): HA 4.358 4.358 4.639 -0.281 RESID 22 (V): C 173.302 173.302 174.400 -1.098 RESID 22 (V): CA 61.144 61.144 60.739 0.406 RESID 22 (V): CB 33.697 33.697 34.948 -1.251 RESID 22 (V): H 7.306 7.306 8.185 -0.879 RESID 23 (I): N 116.971 116.971 121.536 -4.565 RESID 23 (I): HA 4.782 4.782 4.550 0.232 RESID 23 (I): C 172.762 172.762 174.373 -1.611 RESID 23 (I): CA 58.765 58.765 58.376 0.389 RESID 23 (I): CB 42.618 42.618 41.145 1.473 RESID 23 (I): H 8.115 8.115 8.952 -0.837 RESID 24 (A): N 123.094 123.094 123.361 -0.267 RESID 24 (A): HA 5.851 5.851 4.425 1.426 RESID 24 (A): C 175.197 175.197 176.263 -1.066 RESID 24 (A): CA 49.902 49.902 52.519 -2.617 RESID 24 (A): CB 22.442 22.442 19.011 3.431 RESID 24 (A): H 8.439 8.439 8.683 -0.244 RESID 25 (Y): N 117.844 117.844 126.358 -8.514 RESID 25 (Y): HA 5.044 5.044 4.899 0.145 RESID 25 (Y): C 168.534 168.534 172.965 -4.431 RESID 25 (Y): CA 54.646 54.646 54.673 -0.027 RESID 25 (Y): CB 36.141 36.141 41.848 -5.707 RESID 25 (Y): H 8.491 8.491 8.550 -0.059 RESID 26 (P): HA 3.588 3.588 4.435 -0.847 RESID 26 (P): C 172.404 172.404 174.993 -2.589 RESID 26 (P): CA 62.435 62.435 62.221 0.214 RESID 26 (P): CB 30.815 30.815 33.151 -2.336 RESID 27 (T): N 106.959 106.959 114.588 -7.629 RESID 27 (T): HA 3.892 3.892 4.388 -0.496 RESID 27 (T): C 172.016 172.016 174.750 -2.734 RESID 27 (T): CA 60.004 60.004 60.957 -0.953 RESID 27 (T): CB 69.546 69.546 72.392 -2.846 RESID 27 (T): H 6.124 6.124 7.733 -1.609 RESID 28 (E): N 122.315 122.315 123.760 -1.445 RESID 28 (E): C 174.617 174.617 175.720 -1.103 RESID 28 (E): CA 62.740 62.740 57.506 5.234 RESID 28 (E): CB 28.441 28.441 29.135 -0.694 RESID 28 (E): H 10.237 10.237 8.795 1.442 RESID 29 (A): N 119.826 119.826 118.822 1.004 RESID 29 (A): HA 4.820 4.820 4.479 0.341 RESID 29 (A): C 175.465 175.465 175.320 0.145 RESID 29 (A): CA 52.585 52.585 52.883 -0.298 RESID 29 (A): CB 22.223 22.223 19.970 2.253 RESID 29 (A): H 8.934 8.934 7.410 1.524 RESID 30 (V): N 109.492 109.492 119.198 -9.706 RESID 30 (V): HA 4.793 4.793 4.212 0.581 RESID 30 (V): C 175.765 175.765 174.880 0.885 RESID 30 (V): CA 58.590 58.590 60.617 -2.027 RESID 30 (V): CB 35.927 35.927 33.781 2.146 RESID 30 (V): H 7.409 7.409 7.695 -0.286 RESID 31 (F): N 124.493 124.493 125.307 -0.814 RESID 31 (F): HA 4.250 4.250 4.273 -0.023 RESID 31 (F): C 173.267 173.267 176.235 -2.968 RESID 31 (F): CA 59.713 59.713 60.207 -0.494 RESID 31 (F): CB 39.198 39.198 39.361 -0.163 RESID 31 (F): H 9.269 9.269 8.766 0.503 RESID 32 (G): N 111.549 111.549 108.455 3.094 RESID 32 (G): C 171.892 171.892 172.623 -0.731 RESID 32 (G): CA 42.889 42.889 45.158 -2.269 RESID 32 (G): H 9.239 9.239 8.104 1.135 RESID 33 (V): N 112.436 112.436 114.638 -2.202 RESID 33 (V): HA 5.368 5.368 5.366 0.002 RESID 33 (V): C 173.984 173.984 173.941 0.043 RESID 33 (V): CA 58.888 58.888 58.538 0.351 RESID 33 (V): CB 34.559 34.559 35.289 -0.730 RESID 33 (V): H 8.642 8.642 8.883 -0.241 RESID 34 (G): N 106.139 106.139 106.446 -0.307 RESID 34 (G): C 169.405 169.405 171.782 -2.377 RESID 34 (G): CA 46.446 46.446 44.680 1.766 RESID 34 (G): H 8.770 8.770 9.096 -0.326 RESID 35 (C): N 111.171 111.171 117.203 -6.032 RESID 35 (C): HA 4.732 4.732 4.770 -0.038 RESID 35 (C): C 169.522 169.522 172.798 -3.276 RESID 35 (C): CA 55.449 55.449 56.455 -1.006 RESID 35 (C): CB 31.276 31.276 30.641 0.635 RESID 35 (C): H 6.970 6.970 8.449 -1.479 RESID 36 (D): N 122.294 122.294 122.461 -0.167 RESID 36 (D): C 173.912 173.912 174.341 -0.429 RESID 36 (D): CA 51.711 51.711 52.861 -1.150 RESID 36 (D): CB 42.608 42.608 41.102 1.506 RESID 36 (D): H 8.649 8.649 8.486 0.163 RESID 37 (P): HA 4.448 4.448 4.183 0.265 RESID 37 (P): C 175.124 175.124 176.037 -0.913 RESID 37 (P): CA 64.167 64.167 63.839 0.328 RESID 37 (P): CB 32.747 32.747 32.380 0.367 RESID 38 (D): N 115.438 115.438 118.808 -3.370 RESID 38 (D): HA 4.875 4.875 4.426 0.449 RESID 38 (D): C 174.513 174.513 174.970 -0.457 RESID 38 (D): CA 54.803 54.803 55.354 -0.551 RESID 38 (D): CB 41.797 41.797 40.014 1.783 RESID 38 (D): H 8.264 8.264 8.600 -0.336 RESID 39 (S): N 116.126 116.126 114.955 1.171 RESID 39 (S): HA 4.644 4.644 4.655 -0.011 RESID 39 (S): C 171.643 171.643 175.019 -3.376 RESID 39 (S): CA 55.128 55.128 57.696 -2.568 RESID 39 (S): CB 62.124 62.124 66.041 -3.917 RESID 39 (S): H 7.183 7.183 7.886 -0.703 RESID 40 (E): N 133.762 133.762 125.059 8.703 RESID 40 (E): C 176.461 176.461 177.852 -1.391 RESID 40 (E): CA 59.315 59.315 59.175 0.140 RESID 40 (E): CB 28.593 28.593 29.050 -0.457 RESID 40 (E): H 8.418 8.418 8.980 -0.562 RESID 41 (T): N 115.160 115.160 114.847 0.313 RESID 41 (T): HA 3.485 3.485 4.011 -0.526 RESID 41 (T): C 174.834 174.834 176.039 -1.205 RESID 41 (T): CA 66.112 66.112 65.615 0.496 RESID 41 (T): CB 68.691 68.691 68.316 0.375 RESID 41 (T): H 7.809 7.809 8.106 -0.297 RESID 42 (A): N 127.352 127.352 124.067 3.285 RESID 42 (A): HA 3.811 3.811 4.125 -0.314 RESID 42 (A): C 177.238 177.238 179.666 -2.428 RESID 42 (A): CA 55.584 55.584 54.907 0.677 RESID 42 (A): CB 19.041 19.041 17.683 1.358 RESID 42 (A): H 8.513 8.513 7.996 0.517 RESID 43 (V): N 119.488 119.488 119.240 0.248 RESID 43 (V): HA 3.947 3.947 3.645 0.302 RESID 43 (V): C 177.114 177.114 177.455 -0.341 RESID 43 (V): CA 66.748 66.748 65.794 0.954 RESID 43 (V): CB 30.928 30.928 31.353 -0.425 RESID 43 (V): H 8.072 8.072 7.264 0.808 RESID 44 (M): N 119.188 119.188 118.473 0.715 RESID 44 (M): HA 4.343 4.343 4.034 0.309 RESID 44 (M): C 179.321 179.321 178.423 0.898 RESID 44 (M): CA 57.535 57.535 59.468 -1.933 RESID 44 (M): CB 29.601 29.601 32.288 -2.688 RESID 44 (M): H 8.632 8.632 7.991 0.641 RESID 45 (R): N 123.343 123.343 120.196 3.147 RESID 45 (R): HA 4.085 4.085 4.033 0.052 RESID 45 (R): C 178.077 178.077 178.672 -0.595 RESID 45 (R): CA 59.984 59.984 59.424 0.560 RESID 45 (R): CB 29.426 29.426 30.051 -0.625 RESID 45 (R): H 7.895 7.895 8.150 -0.255 RESID 46 (L): N 126.501 126.501 120.344 6.157 RESID 46 (L): HA 3.878 3.878 4.053 -0.175 RESID 46 (L): C 176.844 176.844 178.956 -2.112 RESID 46 (L): CA 59.415 59.415 57.701 1.714 RESID 46 (L): CB 41.523 41.523 42.148 -0.625 RESID 46 (L): H 8.337 8.337 7.850 0.487 RESID 47 (L): N 121.230 121.230 118.527 2.703 RESID 47 (L): HA 3.872 3.872 3.923 -0.051 RESID 47 (L): C 178.703 178.703 178.710 -0.007 RESID 47 (L): CA 58.419 58.419 57.794 0.625 RESID 47 (L): CB 39.694 39.694 41.496 -1.802 RESID 47 (L): H 9.058 9.058 8.264 0.794 RESID 48 (E): N 121.525 121.525 119.908 1.617 RESID 48 (E): HA 4.068 4.068 4.078 -0.010 RESID 48 (E): C 178.367 178.367 178.317 0.050 RESID 48 (E): CA 59.087 59.087 58.932 0.155 RESID 48 (E): CB 29.436 29.436 29.970 -0.534 RESID 48 (E): H 8.227 8.227 8.050 0.177 RESID 49 (L): N 123.333 123.333 117.561 5.772 RESID 49 (L): HA 4.116 4.116 4.319 -0.203 RESID 49 (L): C 177.466 177.466 178.596 -1.130 RESID 49 (L): CA 57.929 57.929 56.835 1.094 RESID 49 (L): CB 42.643 42.643 42.276 0.367 RESID 49 (L): H 7.939 7.939 7.799 0.140 RESID 50 (K): N 114.639 114.639 117.508 -2.869 RESID 50 (K): HA 4.051 4.051 4.201 -0.150 RESID 50 (K): C 173.967 173.967 176.793 -2.826 RESID 50 (K): CA 55.960 55.960 56.767 -0.807 RESID 50 (K): CB 31.615 31.615 32.802 -1.187 RESID 50 (K): H 7.746 7.746 8.228 -0.482 RESID 51 (Q): N 120.082 120.082 118.679 1.403 RESID 51 (Q): HA 4.579 4.579 3.995 0.584 RESID 51 (Q): C 173.267 173.267 175.144 -1.877 RESID 51 (Q): CA 56.828 56.828 57.112 -0.284 RESID 51 (Q): CB 26.439 26.439 27.876 -1.437 RESID 51 (Q): H 8.057 8.057 7.954 0.103 RESID 52 (R): N 123.269 123.269 120.663 2.606 RESID 52 (R): HA 4.951 4.951 4.310 0.641 RESID 52 (R): C 172.109 172.109 174.516 -2.407 RESID 52 (R): CA 52.358 52.358 57.031 -4.673 RESID 52 (R): CB 34.449 34.449 29.377 5.072 RESID 52 (R): H 8.146 8.146 8.428 -0.282 RESID 53 (P): HA 3.942 3.942 4.381 -0.439 RESID 53 (P): C 177.456 177.456 177.655 -0.199 RESID 53 (P): CA 62.416 62.416 65.032 -2.616 RESID 53 (P): CB 32.547 32.547 31.354 1.193 RESID 54 (V): N 125.681 125.681 120.522 5.159 RESID 54 (V): HA 4.732 4.732 3.716 1.016 RESID 54 (V): C 174.627 174.627 177.221 -2.594 RESID 54 (V): CA 63.252 63.252 65.544 -2.292 RESID 54 (V): CB 32.246 32.246 31.591 0.655 RESID 54 (V): H 8.871 8.871 7.838 1.033 RESID 55 (D): N 117.827 117.827 117.277 0.550 RESID 55 (D): HA 4.257 4.257 4.642 -0.385 RESID 55 (D): C 176.255 176.255 178.667 -2.412 RESID 55 (D): CA 55.477 55.477 56.491 -1.014 RESID 55 (D): CB 41.176 41.176 40.957 0.219 RESID 55 (D): H 8.063 8.063 7.612 0.451 RESID 56 (K): N 119.330 119.330 118.146 1.184 RESID 56 (K): HA 4.261 4.261 4.093 0.168 RESID 56 (K): C 176.149 176.149 177.290 -1.141 RESID 56 (K): CA 59.494 59.494 56.947 2.547 RESID 56 (K): CB 32.755 32.755 33.068 -0.313 RESID 56 (K): H 7.071 7.071 7.801 -0.730 RESID 57 (G): N 107.729 107.729 108.216 -0.487 RESID 57 (G): C 170.742 170.742 174.023 -3.281 RESID 57 (G): CA 43.946 43.946 44.720 -0.774 RESID 57 (G): H 7.078 7.078 8.115 -1.037 RESID 58 (L): N 121.988 121.988 120.623 1.365 RESID 58 (L): HA 4.798 4.798 4.527 0.271 RESID 58 (L): C 173.446 173.446 176.249 -2.803 RESID 58 (L): CA 53.591 53.591 55.488 -1.897 RESID 58 (L): CB 47.742 47.742 42.466 5.276 RESID 58 (L): H 8.558 8.558 8.036 0.522 RESID 59 (I): N 121.051 121.051 118.125 2.926 RESID 59 (I): HA 4.754 4.754 4.443 0.311 RESID 59 (I): C 175.134 175.134 175.342 -0.208 RESID 59 (I): CA 59.809 59.809 60.451 -0.642 RESID 59 (I): CB 33.350 33.350 39.264 -5.915 RESID 59 (I): H 7.588 7.588 7.876 -0.288 RESID 60 (L): N 123.383 123.383 125.377 -1.994 RESID 60 (L): HA 5.149 5.149 4.671 0.478 RESID 60 (L): C 173.283 173.283 175.169 -1.886 RESID 60 (L): CA 53.068 53.068 53.656 -0.588 RESID 60 (L): CB 44.011 44.011 44.620 -0.609 RESID 60 (L): H 8.085 8.085 8.053 0.032 RESID 61 (I): N 124.485 124.485 122.509 1.976 RESID 61 (I): HA 5.325 5.325 5.139 0.186 RESID 61 (I): C 171.260 171.260 173.733 -2.473 RESID 61 (I): CA 58.623 58.623 58.481 0.142 RESID 61 (I): CB 43.049 43.049 41.730 1.319 RESID 61 (I): H 9.220 9.220 8.310 0.910 RESID 62 (A): N 125.122 125.122 130.344 -5.222 RESID 62 (A): HA 5.169 5.169 4.967 0.202 RESID 62 (A): C 174.244 174.244 175.680 -1.436 RESID 62 (A): CA 50.801 50.801 50.342 0.459 RESID 62 (A): CB 24.610 24.610 22.312 2.298 RESID 62 (A): H 8.150 8.150 9.043 -0.893 RESID 63 (A): N 118.365 118.365 122.959 -4.594 RESID 63 (A): HA 4.133 4.133 4.989 -0.856 RESID 63 (A): C 175.974 175.974 176.646 -0.672 RESID 63 (A): CA 52.642 52.642 51.712 0.930 RESID 63 (A): CB 21.447 21.447 20.186 1.261 RESID 63 (A): H 7.854 7.854 8.479 -0.625 RESID 64 (N): N 109.697 109.697 115.483 -5.786 RESID 64 (N): HA 4.410 4.410 4.834 -0.424 RESID 64 (N): C 172.472 172.472 175.301 -2.829 RESID 64 (N): CA 52.031 52.031 52.085 -0.054 RESID 64 (N): CB 39.882 39.882 39.977 -0.096 RESID 64 (N): H 7.219 7.219 7.939 -0.720 RESID 65 (Y): N 122.161 122.161 122.019 0.142 RESID 65 (Y): HA 3.796 3.796 4.256 -0.460 RESID 65 (Y): C 175.528 175.528 176.953 -1.425 RESID 65 (Y): CA 60.665 60.665 61.052 -0.387 RESID 65 (Y): CB 39.017 39.017 38.147 0.870 RESID 65 (Y): H 9.144 9.144 8.741 0.403 RESID 66 (E): N 119.993 119.993 118.134 1.859 RESID 66 (E): HA 3.550 3.550 4.125 -0.575 RESID 66 (E): C 177.870 177.870 177.936 -0.066 RESID 66 (E): CA 60.267 60.267 59.538 0.729 RESID 66 (E): CB 28.180 28.180 28.675 -0.495 RESID 66 (E): H 8.524 8.524 8.641 -0.117 RESID 67 (Q): N 116.225 116.225 114.191 2.034 RESID 67 (Q): HA 3.968 3.968 4.434 -0.466 RESID 67 (Q): C 175.787 175.787 176.824 -1.037 RESID 67 (Q): CA 58.235 58.235 56.800 1.435 RESID 67 (Q): CB 29.709 29.709 29.303 0.406 RESID 67 (Q): H 7.584 7.584 7.679 -0.095 RESID 68 (L): N 116.389 116.389 119.674 -3.285 RESID 68 (L): HA 4.039 4.039 4.453 -0.414 RESID 68 (L): C 175.857 175.857 178.237 -2.380 RESID 68 (L): CA 55.366 55.366 55.302 0.064 RESID 68 (L): CB 43.215 43.215 41.665 1.550 RESID 68 (L): H 7.078 7.078 7.823 -0.745 RESID 69 (K): N 120.060 120.060 120.202 -0.142 RESID 69 (K): C 172.917 172.917 175.646 -2.729 RESID 69 (K): CA 60.864 60.864 58.486 2.377 RESID 69 (K): CB 30.362 30.362 31.973 -1.611 RESID 69 (K): H 7.033 7.033 8.190 -1.157 RESID 70 (P): HA 4.057 4.057 4.540 -0.483 RESID 70 (P): C 175.731 175.731 176.377 -0.646 RESID 70 (P): CA 64.923 64.923 63.302 1.621 RESID 70 (P): CB 31.155 31.155 32.035 -0.880 RESID 71 (Y): N 113.647 113.647 120.239 -6.592 RESID 71 (Y): HA 3.981 3.981 4.501 -0.520 RESID 71 (Y): C 173.808 173.808 173.991 -0.183 RESID 71 (Y): CA 58.761 58.761 58.871 -0.110 RESID 71 (Y): CB 39.992 39.992 39.585 0.407 RESID 71 (Y): H 7.980 7.980 7.881 0.099 RESID 72 (I): N 111.832 111.832 116.173 -4.341 RESID 72 (I): HA 4.841 4.841 4.278 0.563 RESID 72 (I): C 171.643 171.643 174.856 -3.213 RESID 72 (I): CA 59.436 59.436 59.610 -0.174 RESID 72 (I): CB 42.196 42.196 41.568 0.628 RESID 72 (I): H 7.229 7.229 7.297 -0.068 RESID 73 (D): N 120.903 120.903 122.494 -1.591 RESID 73 (D): HA 4.941 4.941 4.667 0.274 RESID 73 (D): C 173.021 173.021 176.481 -3.460 RESID 73 (D): CA 52.141 52.141 54.359 -2.218 RESID 73 (D): CB 41.300 41.300 41.623 -0.323 RESID 73 (D): H 8.401 8.401 8.707 -0.306 RESID 74 (D): N 123.004 123.004 117.891 5.113 RESID 74 (D): HA 4.879 4.879 4.628 0.251 RESID 74 (D): C 178.709 178.709 176.163 2.546 RESID 74 (D): CA 52.365 52.365 54.374 -2.009 RESID 74 (D): CB 41.747 41.747 40.409 1.338 RESID 74 (D): H 8.182 8.182 8.381 -0.199 RESID 75 (T): N 113.964 113.964 112.805 1.159 RESID 75 (T): HA 3.906 3.906 4.140 -0.234 RESID 75 (T): C 174.512 174.512 176.218 -1.706 RESID 75 (T): CA 65.218 65.218 64.466 0.752 RESID 75 (T): CB 69.754 69.754 68.842 0.912 RESID 75 (T): H 8.637 8.637 7.791 0.846 RESID 76 (M): N 120.492 120.492 117.778 2.714 RESID 76 (M): HA 4.557 4.557 4.543 0.014 RESID 76 (M): C 174.751 174.751 175.412 -0.661 RESID 76 (M): CA 56.146 56.146 55.669 0.477 RESID 76 (M): CB 29.031 29.031 32.804 -3.773 RESID 76 (M): H 8.885 8.885 7.855 1.030 RESID 77 (L): N 123.094 123.094 122.615 0.479 RESID 77 (L): HA 4.526 4.526 4.485 0.041 RESID 77 (L): C 176.658 176.658 175.536 1.122 RESID 77 (L): CA 55.023 55.023 54.791 0.232 RESID 77 (L): CB 42.544 42.544 42.099 0.445 RESID 77 (L): H 7.255 7.255 7.602 -0.347 RESID 78 (T): N 115.997 115.997 118.361 -2.364 RESID 78 (T): HA 4.448 4.448 4.519 -0.071 RESID 78 (T): C 174.164 174.164 174.348 -0.184 RESID 78 (T): CA 60.000 60.000 60.058 -0.058 RESID 78 (T): CB 71.404 71.404 71.305 0.099 RESID 78 (T): H 9.051 9.051 7.891 1.160 RESID 79 (D): N 122.460 122.460 123.267 -0.807 RESID 79 (D): HA 4.196 4.196 4.311 -0.115 RESID 79 (D): C 177.459 177.459 178.130 -0.671 RESID 79 (D): CA 58.036 58.036 57.683 0.353 RESID 79 (D): CB 39.497 39.497 40.499 -1.002 RESID 79 (D): H 8.851 8.851 8.842 0.009 RESID 80 (V): N 120.745 120.745 120.031 0.714 RESID 80 (V): HA 3.729 3.729 3.815 -0.086 RESID 80 (V): C 177.490 177.490 177.541 -0.051 RESID 80 (V): CA 65.525 65.525 65.262 0.263 RESID 80 (V): CB 31.835 31.835 32.040 -0.205 RESID 80 (V): H 7.901 7.901 7.401 0.500 RESID 81 (Q): N 122.889 122.889 119.315 3.574 RESID 81 (Q): HA 3.883 3.883 4.080 -0.197 RESID 81 (Q): C 178.087 178.087 178.411 -0.324 RESID 81 (Q): CA 58.704 58.704 58.995 -0.291 RESID 81 (Q): CB 28.913 28.913 28.053 0.860 RESID 81 (Q): H 7.496 7.496 8.277 -0.781 RESID 82 (R): N 120.341 120.341 118.832 1.509 RESID 82 (R): HA 3.386 3.386 3.983 -0.597 RESID 82 (R): C 175.551 175.551 178.653 -3.102 RESID 82 (R): CA 60.338 60.338 58.554 1.784 RESID 82 (R): CB 29.903 29.903 29.235 0.668 RESID 82 (R): H 8.353 8.353 7.969 0.384 RESID 83 (E): N 119.915 119.915 120.375 -0.460 RESID 83 (E): HA 4.100 4.100 4.082 0.018 RESID 83 (E): C 178.015 178.015 179.030 -1.015 RESID 83 (E): CA 59.418 59.418 59.716 -0.298 RESID 83 (E): CB 29.038 29.038 29.413 -0.375 RESID 83 (E): H 8.048 8.048 8.193 -0.145 RESID 84 (T): N 117.730 117.730 116.992 0.738 RESID 84 (T): HA 3.716 3.716 4.021 -0.305 RESID 84 (T): C 174.492 174.492 176.908 -2.416 RESID 84 (T): CA 66.232 66.232 66.974 -0.742 RESID 84 (T): CB 68.511 68.511 68.933 -0.422 RESID 84 (T): H 7.671 7.671 8.229 -0.558 RESID 85 (I): N 124.588 124.588 121.959 2.629 RESID 85 (I): HA 2.742 2.742 3.813 -1.071 RESID 85 (I): C 175.612 175.612 176.344 -0.732 RESID 85 (I): CA 63.623 63.623 64.446 -0.823 RESID 85 (I): CB 38.017 38.017 38.243 -0.226 RESID 85 (I): H 6.983 6.983 8.442 -1.459 RESID 86 (F): N 116.293 116.293 119.235 -2.942 RESID 86 (F): HA 4.204 4.204 4.331 -0.127 RESID 86 (F): C 177.062 177.062 176.389 0.673 RESID 86 (F): CA 59.315 59.315 60.245 -0.930 RESID 86 (F): CB 36.873 36.873 39.973 -3.100 RESID 86 (F): H 8.145 8.145 8.152 -0.007 RESID 87 (S): N 114.633 114.633 113.326 1.307 RESID 87 (S): HA 4.390 4.390 4.347 0.043 RESID 87 (S): C 174.046 174.046 173.865 0.181 RESID 87 (S): CA 60.671 60.671 59.802 0.869 RESID 87 (S): CB 63.237 63.237 63.743 -0.506 RESID 87 (S): H 7.833 7.833 8.554 -0.721 RESID 88 (R): N 121.555 121.555 119.464 2.091 RESID 88 (R): HA 4.465 4.465 4.334 0.131 RESID 88 (R): C 173.240 173.240 174.832 -1.592 RESID 88 (R): CA 55.084 55.084 54.336 0.748 RESID 88 (R): CB 30.441 30.441 31.742 -1.301 RESID 88 (R): H 7.616 7.616 7.410 0.206 RESID 89 (W): N 120.876 120.876 121.162 -0.286 RESID 89 (W): HA 5.433 5.433 4.580 0.853 RESID 89 (W): C 173.605 173.605 176.195 -2.590 RESID 89 (W): CA 51.065 51.065 56.500 -5.435 RESID 89 (W): CB 33.355 33.355 29.110 4.245 RESID 89 (W): H 7.608 7.608 8.510 -0.902 RESID 90 (P): HA 4.485 4.485 4.389 0.096 RESID 90 (P): C 175.311 175.311 175.957 -0.646 RESID 90 (P): CA 61.694 61.694 63.988 -2.294 RESID 90 (P): CB 34.413 34.413 32.829 1.584 RESID 91 (G): N 114.281 114.281 105.889 8.392 RESID 91 (G): C 171.114 171.114 172.724 -1.610 RESID 91 (G): CA 46.487 46.487 44.822 1.665 RESID 91 (G): H 9.473 9.473 7.941 1.532 RESID 92 (P): HA 4.527 4.527 4.397 0.130 RESID 92 (P): C 173.803 173.803 175.497 -1.694 RESID 92 (P): CA 63.037 63.037 63.822 -0.785 RESID 92 (P): CB 29.092 29.092 32.550 -3.458 RESID 93 (V): N 125.784 125.784 116.387 9.397 RESID 93 (V): HA 4.258 4.258 4.102 0.156 RESID 93 (V): C 171.889 171.889 173.829 -1.940 RESID 93 (V): CA 62.170 62.170 59.639 2.531 RESID 93 (V): CB 34.234 34.234 35.133 -0.899 RESID 93 (V): H 8.807 8.807 7.239 1.568 RESID 94 (T): N 129.210 129.210 122.630 6.580 RESID 94 (T): HA 4.978 4.978 4.411 0.567 RESID 94 (T): C 171.973 171.973 173.483 -1.510 RESID 94 (T): CA 60.880 60.880 63.414 -2.534 RESID 94 (T): CB 69.782 69.782 69.254 0.528 RESID 94 (T): H 8.902 8.902 8.338 0.564 RESID 95 (F): N 125.763 125.763 126.479 -0.716 RESID 95 (F): HA 5.570 5.570 4.967 0.603 RESID 95 (F): C 174.118 174.118 175.031 -0.913 RESID 95 (F): CA 56.558 56.558 56.651 -0.093 RESID 95 (F): CB 44.415 44.415 42.162 2.253 RESID 95 (F): H 9.750 9.750 8.251 1.499 RESID 96 (V): N 122.662 122.662 122.811 -0.149 RESID 96 (V): HA 4.527 4.527 4.498 0.029 RESID 96 (V): C 174.794 174.794 175.636 -0.842 RESID 96 (V): CA 62.134 62.134 61.406 0.728 RESID 96 (V): CB 32.127 32.127 30.339 1.788 RESID 96 (V): H 8.896 8.896 8.582 0.314 RESID 97 (F): N 132.248 132.248 128.691 3.557 RESID 97 (F): HA 4.857 4.857 4.801 0.056 RESID 97 (F): C 171.456 171.456 174.341 -2.885 RESID 97 (F): CA 55.502 55.502 56.801 -1.300 RESID 97 (F): CB 42.120 42.120 40.112 2.008 RESID 97 (F): H 9.319 9.319 8.676 0.643 RESID 98 (P): HA 3.884 3.884 4.765 -0.881 RESID 98 (P): C 172.793 172.793 175.710 -2.917 RESID 98 (P): CA 63.497 63.497 62.217 1.280 RESID 98 (P): CB 32.208 32.208 31.212 0.996 RESID 99 (A): N 126.126 126.126 129.044 -2.918 RESID 99 (A): HA 5.181 5.181 4.293 0.888 RESID 99 (A): C 173.850 173.850 177.469 -3.619 RESID 99 (A): CA 48.477 48.477 50.024 -1.547 RESID 99 (A): CB 20.123 20.123 18.453 1.669 RESID 99 (A): H 8.243 8.243 8.190 0.053 RESID 100 (P): C 175.808 175.808 177.077 -1.269 RESID 100 (P): CA 61.719 61.719 64.146 -2.427 RESID 100 (P): CB 33.022 33.022 31.912 1.110 RESID 101 (A): N 123.863 123.863 116.793 7.070 RESID 101 (A): HA 4.009 4.009 3.810 0.199 RESID 101 (A): C 176.502 176.502 178.248 -1.746 RESID 101 (A): CA 54.332 54.332 53.468 0.864 RESID 101 (A): CB 18.247 18.247 16.911 1.336 RESID 101 (A): H 8.817 8.817 7.909 0.908 RESID 102 (T): N 135.451 135.451 113.373 22.078 RESID 102 (T): HA 3.883 3.883 4.086 -0.203 RESID 102 (T): C 174.834 174.834 175.231 -0.397 RESID 102 (T): CA 61.910 61.910 64.394 -2.484 RESID 102 (T): CB 68.732 68.732 68.153 0.579 RESID 102 (T): H 6.937 6.937 7.968 -1.031 RESID 103 (T): N 125.315 125.315 117.036 8.279 RESID 103 (T): HA 4.283 4.283 4.186 0.097 RESID 103 (T): C 170.368 170.368 174.144 -3.776 RESID 103 (T): CA 62.058 62.058 60.882 1.176 RESID 103 (T): CB 68.276 68.276 69.385 -1.109 RESID 103 (T): H 7.700 7.700 7.519 0.181 RESID 104 (P): C 176.665 176.665 176.384 0.281 RESID 104 (P): CA 62.856 62.856 64.697 -1.841 RESID 104 (P): CB 30.340 30.340 31.010 -0.670 RESID 105 (R): N 123.437 123.437 114.213 9.224 RESID 105 (R): HA 4.698 4.698 4.262 0.436 RESID 105 (R): C 177.178 177.178 176.069 1.109 RESID 105 (R): CA 55.813 55.813 56.525 -0.712 RESID 105 (R): CB 30.248 30.248 30.021 0.227 RESID 105 (R): H 8.871 8.871 7.845 1.026 RESID 106 (W): N 115.137 115.137 117.537 -2.400 RESID 106 (W): HA 4.473 4.473 4.654 -0.181 RESID 106 (W): C 173.869 173.869 176.799 -2.930 RESID 106 (W): CA 58.917 58.917 57.833 1.084 RESID 106 (W): CB 25.124 25.124 27.941 -2.817 RESID 106 (W): H 6.556 6.556 7.436 -0.880 RESID 107 (L): N 119.252 119.252 115.482 3.770 RESID 107 (L): HA 4.663 4.663 4.486 0.177 RESID 107 (L): C 175.213 175.213 177.710 -2.497 RESID 107 (L): CA 53.023 53.023 56.307 -3.284 RESID 107 (L): CB 45.941 45.941 40.966 4.975 RESID 107 (L): H 7.048 7.048 7.786 -0.738 RESID 108 (T): N 106.849 106.849 109.918 -3.069 RESID 108 (T): HA 4.240 4.240 4.695 -0.455 RESID 108 (T): C 178.353 178.353 175.360 2.993 RESID 108 (T): CA 63.325 63.325 62.788 0.537 RESID 108 (T): CB 69.149 69.149 71.633 -2.484 RESID 108 (T): H 7.240 7.240 7.333 -0.094 RESID 109 (G): N 113.488 113.488 110.482 3.006 RESID 109 (G): C 174.689 174.689 175.094 -0.405 RESID 109 (G): CA 46.182 46.182 46.981 -0.799 RESID 109 (G): H 8.415 8.415 8.458 -0.043 RESID 110 (R): N 124.617 124.617 119.837 4.780 RESID 110 (R): HA 4.258 4.258 4.581 -0.323 RESID 110 (R): C 173.194 173.194 175.975 -2.781 RESID 110 (R): CA 56.244 56.244 57.428 -1.184 RESID 110 (R): CB 29.134 29.134 31.490 -2.356 RESID 110 (R): H 8.609 8.609 7.855 0.754 RESID 111 (F): N 122.359 122.359 114.598 7.761 RESID 111 (F): HA 4.569 4.569 4.718 -0.149 RESID 111 (F): C 173.290 173.290 174.035 -0.745 RESID 111 (F): CA 57.377 57.377 56.227 1.151 RESID 111 (F): CB 40.943 40.943 42.365 -1.422 RESID 111 (F): H 7.214 7.214 7.948 -0.734 RESID 112 (D): N 123.218 123.218 120.828 2.390 RESID 112 (D): HA 5.128 5.128 4.532 0.596 RESID 112 (D): C 173.995 173.995 174.426 -0.431 RESID 112 (D): CA 52.968 52.968 53.015 -0.047 RESID 112 (D): CB 39.898 39.898 38.598 1.300 RESID 112 (D): H 8.633 8.633 6.986 1.647 RESID 113 (S): N 113.789 113.789 114.092 -0.303 RESID 113 (S): HA 5.201 5.201 5.449 -0.248 RESID 113 (S): C 170.482 170.482 172.808 -2.326 RESID 113 (S): CA 56.655 56.655 57.741 -1.086 RESID 113 (S): CB 66.545 66.545 66.007 0.538 RESID 113 (S): H 7.334 7.334 7.733 -0.399 RESID 114 (L): N 123.585 123.585 114.082 9.503 RESID 114 (L): HA 4.607 4.607 4.937 -0.330 RESID 114 (L): C 172.006 172.006 175.330 -3.324 RESID 114 (L): CA 54.393 54.393 54.479 -0.086 RESID 114 (L): CB 47.897 47.897 45.370 2.527 RESID 114 (L): H 9.596 9.596 8.622 0.974 RESID 115 (A): N 134.098 134.098 124.629 9.469 RESID 115 (A): HA 5.040 5.040 4.619 0.421 RESID 115 (A): C 174.244 174.244 176.550 -2.306 RESID 115 (A): CA 50.771 50.771 52.092 -1.321 RESID 115 (A): CB 20.440 20.440 19.019 1.421 RESID 115 (A): H 8.710 8.710 8.562 0.148 RESID 116 (V): N 114.917 114.917 123.148 -8.231 RESID 116 (V): HA 5.804 5.804 4.838 0.966 RESID 116 (V): C 173.384 173.384 173.467 -0.083 RESID 116 (V): CA 58.466 58.466 60.206 -1.740 RESID 116 (V): CB 35.919 35.919 35.851 0.068 RESID 116 (V): H 9.200 9.200 8.227 0.973 RESID 117 (R): N 123.415 123.415 122.155 1.260 RESID 117 (R): HA 4.957 4.957 4.822 0.135 RESID 117 (R): C 171.643 171.643 173.525 -1.882 RESID 117 (R): CA 57.332 57.332 54.991 2.341 RESID 117 (R): CB 37.434 37.434 34.978 2.455 RESID 117 (R): H 8.914 8.914 8.761 0.153 RESID 118 (V): HA 3.768 3.768 5.225 -1.457 RESID 118 (V): C 172.451 172.451 174.498 -2.047 RESID 118 (V): CA 60.850 60.850 60.755 0.095 RESID 118 (V): CB 30.634 30.634 34.634 -4.000 RESID 119 (T): N 119.817 119.817 118.842 0.975 RESID 119 (T): HA 4.445 4.445 4.747 -0.302 RESID 119 (T): C 169.695 169.695 172.329 -2.634 RESID 119 (T): CA 60.303 60.303 59.599 0.704 RESID 119 (T): CB 69.547 69.547 70.075 -0.528 RESID 119 (T): H 7.220 7.220 8.858 -1.638 RESID 120 (D): N 123.103 123.103 124.652 -1.549 RESID 120 (D): HA 4.430 4.430 4.985 -0.555 RESID 120 (D): C 176.222 176.222 174.301 1.921 RESID 120 (D): CA 51.852 51.852 54.219 -2.367 RESID 120 (D): CB 41.222 41.222 40.330 0.892 RESID 120 (D): H 8.543 8.543 8.699 -0.156 RESID 121 (H): N 130.229 130.229 119.611 10.618 RESID 121 (H): C 173.663 173.663 173.296 0.367 RESID 121 (H): CA 56.695 56.695 56.275 0.420 RESID 121 (H): CB 31.574 31.574 30.350 1.224 RESID 121 (H): H 8.748 8.748 8.747 0.001 RESID 122 (P): HA 3.819 3.819 4.464 -0.645 RESID 122 (P): C 173.058 173.058 177.252 -4.194 RESID 122 (P): CA 65.226 65.226 61.812 3.414 RESID 122 (P): CB 32.133 32.133 32.671 -0.538 RESID 123 (L): N 123.630 123.630 120.021 3.609 RESID 123 (L): HA 4.275 4.275 4.176 0.099 RESID 123 (L): C 176.924 176.924 178.530 -1.606 RESID 123 (L): CA 57.006 57.006 55.537 1.469 RESID 123 (L): CB 42.237 42.237 41.778 0.459 RESID 123 (L): H 8.740 8.740 8.388 0.352 RESID 124 (V): N 121.948 121.948 118.451 3.497 RESID 124 (V): HA 3.185 3.185 3.689 -0.504 RESID 124 (V): C 176.687 176.687 177.501 -0.814 RESID 124 (V): CA 66.715 66.715 65.799 0.916 RESID 124 (V): CB 31.223 31.223 31.570 -0.347 RESID 124 (V): H 7.485 7.485 7.756 -0.271 RESID 125 (V): N 120.958 120.958 118.372 2.586 RESID 125 (V): HA 3.130 3.130 3.620 -0.490 RESID 125 (V): C 175.870 175.870 177.530 -1.660 RESID 125 (V): CA 67.653 67.653 66.381 1.272 RESID 125 (V): CB 31.800 31.800 30.066 1.734 RESID 125 (V): H 8.539 8.539 7.371 1.168 RESID 126 (A): N 121.912 121.912 123.032 -1.120 RESID 126 (A): HA 3.986 3.986 3.939 0.047 RESID 126 (A): C 179.476 179.476 180.100 -0.624 RESID 126 (A): CA 55.299 55.299 55.191 0.108 RESID 126 (A): CB 18.011 18.011 18.068 -0.057 RESID 126 (A): H 7.445 7.445 8.301 -0.856 RESID 127 (L): N 123.493 123.493 119.159 4.334 RESID 127 (L): HA 3.956 3.956 4.187 -0.231 RESID 127 (L): C 176.544 176.544 179.000 -2.456 RESID 127 (L): CA 58.538 58.538 57.501 1.038 RESID 127 (L): CB 42.361 42.361 41.017 1.344 RESID 127 (L): H 8.669 8.669 7.837 0.832 RESID 128 (C): N 118.765 118.765 117.888 0.877 RESID 128 (C): HA 4.196 4.196 4.383 -0.187 RESID 128 (C): C 177.798 177.798 177.275 0.523 RESID 128 (C): CA 65.208 65.208 63.433 1.775 RESID 128 (C): CB 26.945 26.945 27.705 -0.760 RESID 128 (C): H 9.001 9.001 8.937 0.064 RESID 129 (Q): N 122.609 122.609 120.636 1.973 RESID 129 (Q): HA 3.804 3.804 3.970 -0.166 RESID 129 (Q): C 176.678 176.678 178.085 -1.407 RESID 129 (Q): CA 59.381 59.381 58.670 0.711 RESID 129 (Q): CB 28.109 28.109 27.427 0.682 RESID 129 (Q): H 8.853 8.853 8.942 -0.089 RESID 130 (A): N 122.827 122.827 122.476 0.351 RESID 130 (A): HA 4.057 4.057 4.097 -0.040 RESID 130 (A): C 177.984 177.984 179.663 -1.679 RESID 130 (A): CA 54.528 54.528 54.496 0.032 RESID 130 (A): CB 18.767 18.767 18.143 0.624 RESID 130 (A): H 7.779 7.779 7.736 0.043 RESID 131 (Y): N 120.835 120.835 119.924 0.911 RESID 131 (Y): HA 4.449 4.449 4.244 0.205 RESID 131 (Y): C 175.445 175.445 177.161 -1.716 RESID 131 (Y): CA 57.732 57.732 59.753 -2.021 RESID 131 (Y): CB 39.526 39.526 39.140 0.386 RESID 131 (Y): H 8.961 8.961 7.891 1.070 RESID 132 (G): N 105.241 105.241 104.609 0.632 RESID 132 (G): C 171.502 171.502 173.992 -2.490 RESID 132 (G): CA 44.783 44.783 45.161 -0.378 RESID 132 (G): H 8.031 8.031 8.130 -0.099 RESID 133 (K): N 120.840 120.840 118.620 2.220 RESID 133 (K): HA 4.594 4.594 4.783 -0.189 RESID 133 (K): C 169.249 169.249 174.072 -4.823 RESID 133 (K): CA 54.472 54.472 53.162 1.310 RESID 133 (K): CB 33.454 33.454 34.960 -1.506 RESID 133 (K): H 7.577 7.577 7.597 -0.020 RESID 134 (P): HA 4.733 4.733 4.315 0.418 RESID 134 (P): C 171.449 171.449 175.610 -4.161 RESID 134 (P): CA 62.111 62.111 63.653 -1.542 RESID 134 (P): CB 33.825 33.825 32.321 1.504 RESID 135 (L): N 113.273 113.273 119.855 -6.582 RESID 135 (L): HA 4.799 4.799 5.061 -0.262 RESID 135 (L): C 177.456 177.456 175.478 1.978 RESID 135 (L): CA 52.729 52.729 53.492 -0.763 RESID 135 (L): CB 45.694 45.694 46.355 -0.661 RESID 135 (L): H 8.047 8.047 8.352 -0.305 RESID 136 (V): N 121.108 121.108 122.899 -1.791 RESID 136 (V): HA 4.373 4.373 4.316 0.057 RESID 136 (V): C 174.541 174.541 174.444 0.097 RESID 136 (V): CA 63.623 63.623 61.803 1.820 RESID 136 (V): CB 32.755 32.755 32.666 0.089 RESID 136 (V): H 7.445 7.445 8.271 -0.826 RESID 137 (S): N 122.661 122.661 121.178 1.483 RESID 137 (S): HA 4.884 4.884 4.801 0.083 RESID 137 (S): C 172.078 172.078 173.959 -1.881 RESID 137 (S): CA 58.578 58.578 56.696 1.882 RESID 137 (S): CB 66.225 66.225 64.195 2.030 RESID 137 (S): H 8.949 8.949 8.538 0.411 RESID 138 (T): N 123.977 123.977 120.939 3.038 RESID 138 (T): HA 4.732 4.732 4.603 0.129 RESID 138 (T): C 171.239 171.239 173.530 -2.291 RESID 138 (T): CA 59.571 59.571 60.923 -1.352 RESID 138 (T): CB 69.570 69.570 71.671 -2.101 RESID 138 (T): H 8.361 8.361 9.098 -0.737 RESID 139 (S): HA 4.097 4.097 4.452 -0.355 RESID 139 (S): C 174.145 174.145 175.167 -1.022 RESID 139 (S): CA 60.310 60.310 58.754 1.556 RESID 139 (S): CB 63.580 63.580 64.002 -0.422 RESID 140 (A): N 127.002 127.002 127.043 -0.041 RESID 140 (A): HA 4.292 4.292 4.113 0.179 RESID 140 (A): C 171.873 171.873 176.967 -5.094 RESID 140 (A): CA 51.170 51.170 53.894 -2.724 RESID 140 (A): CB 17.031 17.031 19.439 -2.408 RESID 140 (A): H 8.890 8.890 8.815 0.075 RESID 141 (N): N 122.123 122.123 115.764 6.359 RESID 141 (N): HA 4.977 4.977 4.460 0.517 RESID 141 (N): C 173.216 173.216 174.593 -1.377 RESID 141 (N): CA 53.779 53.779 53.240 0.539 RESID 141 (N): CB 40.556 40.556 38.472 2.084 RESID 141 (N): H 7.493 7.493 7.790 -0.297 RESID 142 (L): N 123.208 123.208 121.665 1.543 RESID 142 (L): HA 4.275 4.275 4.600 -0.325 RESID 142 (L): C 176.482 176.482 177.658 -1.176 RESID 142 (L): CA 53.429 53.429 53.413 0.016 RESID 142 (L): CB 41.651 41.651 45.104 -3.453 RESID 142 (L): H 8.213 8.213 7.582 0.631 RESID 143 (S): N 117.319 117.319 114.139 3.180 RESID 143 (S): HA 3.992 3.992 4.312 -0.320 RESID 143 (S): C 175.186 175.186 175.205 -0.019 RESID 143 (S): CA 60.151 60.151 60.465 -0.314 RESID 143 (S): CB 62.682 62.682 63.270 -0.588 RESID 143 (S): H 8.935 8.935 8.461 0.474 RESID 144 (G): N 116.524 116.524 106.510 10.014 RESID 144 (G): C 172.244 172.244 173.217 -0.973 RESID 144 (G): CA 45.389 45.389 45.014 0.375 RESID 144 (G): H 8.898 8.898 8.102 0.796 RESID 145 (L): N 124.304 124.304 123.264 1.040 RESID 145 (L): HA 4.782 4.782 4.820 -0.038 RESID 145 (L): C 172.917 172.917 174.986 -2.069 RESID 145 (L): CA 52.557 52.557 52.284 0.273 RESID 145 (L): CB 40.319 40.319 42.801 -2.482 RESID 145 (L): H 7.930 7.930 7.700 0.230 RESID 147 (P): C 175.700 175.700 176.435 -0.735 RESID 147 (P): CA 62.617 62.617 62.139 0.478 RESID 147 (P): CB 32.576 32.576 32.724 -0.148 RESID 148 (C): N 122.919 122.919 118.682 4.237 RESID 148 (C): HA 4.473 4.473 4.876 -0.403 RESID 148 (C): C 174.213 174.213 175.601 -1.388 RESID 148 (C): CA 60.338 60.338 56.999 3.339 RESID 148 (C): CB 31.176 31.176 26.501 4.675 RESID 148 (C): H 8.380 8.380 8.498 -0.118 RESID 149 (R): N 123.553 123.553 122.496 1.057 RESID 149 (R): HA 4.468 4.468 3.983 0.485 RESID 149 (R): C 173.394 173.394 174.861 -1.467 RESID 149 (R): CA 57.222 57.222 58.347 -1.125 RESID 149 (R): CB 32.420 32.420 30.332 2.088 RESID 149 (R): H 9.767 9.767 8.046 1.721 RESID 150 (T): N 108.055 108.055 105.886 2.169 RESID 150 (T): HA 4.905 4.905 3.796 1.109 RESID 150 (T): C 172.896 172.896 174.905 -2.009 RESID 150 (T): CA 58.419 58.419 59.665 -1.246 RESID 150 (T): CB 73.440 73.440 71.964 1.476 RESID 150 (T): H 7.056 7.056 6.997 0.059 RESID 151 (V): N 122.603 122.603 116.752 5.851 RESID 151 (V): C 175.607 175.607 176.558 -0.951 RESID 151 (V): CA 66.251 66.251 65.722 0.529 RESID 151 (V): CB 31.676 31.676 31.210 0.466 RESID 151 (V): H 8.697 8.697 8.613 0.084 RESID 152 (D): N 120.304 120.304 119.601 0.703 RESID 152 (D): HA 4.208 4.208 4.278 -0.070 RESID 152 (D): C 178.056 178.056 178.093 -0.037 RESID 152 (D): CA 57.609 57.609 57.366 0.243 RESID 152 (D): CB 40.096 40.096 40.131 -0.035 RESID 152 (D): H 8.060 8.060 7.977 0.083 RESID 153 (E): N 122.287 122.287 120.417 1.870 RESID 153 (E): HA 3.974 3.974 4.060 -0.086 RESID 153 (E): C 177.497 177.497 178.770 -1.273 RESID 153 (E): CA 59.610 59.610 59.000 0.610 RESID 153 (E): CB 29.286 29.286 29.434 -0.148 RESID 153 (E): H 7.752 7.752 8.089 -0.337 RESID 154 (V): N 121.854 121.854 120.217 1.637 RESID 154 (V): HA 3.917 3.917 3.665 0.252 RESID 154 (V): C 176.989 176.989 177.817 -0.828 RESID 154 (V): CA 66.407 66.407 65.806 0.600 RESID 154 (V): CB 30.880 30.880 31.651 -0.771 RESID 154 (V): H 7.534 7.534 7.699 -0.165 RESID 155 (R): N 120.258 120.258 119.972 0.286 RESID 155 (R): HA 3.806 3.806 4.268 -0.462 RESID 155 (R): C 177.648 177.648 178.443 -0.795 RESID 155 (R): CA 58.904 58.904 59.262 -0.358 RESID 155 (R): CB 29.825 29.825 29.754 0.071 RESID 155 (R): H 8.180 8.180 7.882 0.298 RESID 156 (A): N 123.373 123.373 121.079 2.294 RESID 156 (A): HA 3.998 3.998 4.178 -0.180 RESID 156 (A): C 177.874 177.874 179.557 -1.683 RESID 156 (A): CA 54.785 54.785 54.038 0.747 RESID 156 (A): CB 18.125 18.125 18.274 -0.149 RESID 156 (A): H 7.762 7.762 7.987 -0.225 RESID 157 (Q): N 117.053 117.053 117.054 -0.001 RESID 157 (Q): HA 3.898 3.898 4.303 -0.405 RESID 157 (Q): C 175.684 175.684 176.907 -1.223 RESID 157 (Q): CA 59.242 59.242 58.001 1.241 RESID 157 (Q): CB 30.256 30.256 29.971 0.285 RESID 157 (Q): H 7.542 7.542 8.047 -0.505 RESID 158 (F): N 115.624 115.624 116.617 -0.993 RESID 158 (F): HA 4.007 4.007 4.662 -0.655 RESID 158 (F): C 174.990 174.990 175.606 -0.616 RESID 158 (F): CA 58.835 58.835 58.318 0.517 RESID 158 (F): CB 38.720 38.720 40.959 -2.240 RESID 158 (F): H 8.819 8.819 8.376 0.443 RESID 159 (G): N 111.409 111.409 108.886 2.523 RESID 159 (G): C 173.290 173.290 174.596 -1.306 RESID 159 (G): CA 44.494 44.494 45.019 -0.525 RESID 159 (G): H 7.449 7.449 7.624 -0.175 RESID 160 (A): N 124.308 124.308 124.713 -0.405 RESID 160 (A): HA 3.801 3.801 4.231 -0.430 RESID 160 (A): C 177.072 177.072 178.364 -1.292 RESID 160 (A): CA 55.117 55.117 54.157 0.960 RESID 160 (A): CB 18.583 18.583 19.284 -0.701 RESID 160 (A): H 8.404 8.404 7.935 0.469 RESID 161 (A): N 119.400 119.400 116.863 2.537 RESID 161 (A): HA 4.386 4.386 3.900 0.486 RESID 161 (A): C 176.067 176.067 176.045 0.022 RESID 161 (A): CA 51.133 51.133 52.624 -1.491 RESID 161 (A): CB 18.726 18.726 17.903 0.823 RESID 161 (A): H 8.386 8.386 8.431 -0.045 RESID 162 (F): N 127.462 127.462 113.596 13.866 RESID 162 (F): HA 4.360 4.360 4.673 -0.314 RESID 162 (F): C 172.700 172.700 173.869 -1.169 RESID 162 (F): CA 57.939 57.939 59.079 -1.140 RESID 162 (F): CB 40.230 40.230 38.885 1.345 RESID 162 (F): H 7.581 7.581 7.877 -0.296 RESID 163 (P): HA 4.335 4.335 4.518 -0.183 RESID 163 (P): C 173.089 173.089 175.030 -1.941 RESID 163 (P): CA 63.211 63.211 63.627 -0.416 RESID 163 (P): CB 31.047 31.047 31.068 -0.021 RESID 164 (V): N 124.556 124.556 111.685 12.871 RESID 164 (V): HA 4.954 4.954 4.429 0.525 RESID 164 (V): C 173.228 173.228 174.359 -1.131 RESID 164 (V): CA 58.672 58.672 58.691 -0.019 RESID 164 (V): CB 35.060 35.060 35.684 -0.624 RESID 164 (V): H 8.047 8.047 7.127 0.920 RESID 165 (V): N 132.621 132.621 118.469 14.152 RESID 165 (V): HA 4.383 4.383 4.436 -0.053 RESID 165 (V): C 171.674 171.674 173.819 -2.145 RESID 165 (V): CA 59.631 59.631 59.700 -0.069 RESID 165 (V): CB 32.569 32.569 31.256 1.313 RESID 165 (V): H 8.854 8.854 8.383 0.471 RESID 166 (P): HA 4.116 4.116 4.209 -0.093 RESID 166 (P): C 174.005 174.005 176.417 -2.412 RESID 166 (P): CA 62.670 62.670 63.954 -1.284 RESID 166 (P): CB 32.127 32.127 32.131 -0.004 RESID 167 (G): N 106.326 106.326 109.458 -3.132 RESID 167 (G): C 170.058 170.058 172.389 -2.331 RESID 167 (G): CA 44.270 44.270 45.050 -0.780 RESID 167 (G): H 7.099 7.099 8.111 -1.012 RESID 168 (E): N 119.375 119.375 118.768 0.607 RESID 168 (E): HA 4.939 4.939 4.945 -0.006 RESID 168 (E): C 176.492 176.492 175.101 1.391 RESID 168 (E): CA 54.669 54.669 56.011 -1.342 RESID 168 (E): CB 32.544 32.544 31.840 0.704 RESID 168 (E): H 8.534 8.534 8.556 -0.022 RESID 169 (T): N 113.112 113.112 117.289 -4.177 RESID 169 (T): HA 4.436 4.436 4.624 -0.188 RESID 169 (T): C 173.498 173.498 173.521 -0.023 RESID 169 (T): CA 61.481 61.481 61.864 -0.383 RESID 169 (T): CB 70.152 70.152 70.510 -0.358 RESID 169 (T): H 8.724 8.724 8.574 0.150 RESID 170 (G): N 108.019 108.019 111.835 -3.816 RESID 170 (G): C 173.724 173.724 173.701 0.023 RESID 170 (G): CA 46.089 46.089 45.099 0.990 RESID 170 (G): H 8.407 8.407 8.346 0.061 RESID 171 (G): N 108.426 108.426 109.443 -1.017 RESID 171 (G): C 173.321 173.321 173.567 -0.246 RESID 171 (G): CA 45.900 45.900 45.403 0.497 RESID 171 (G): H 7.918 7.918 8.062 -0.144 RESID 172 (R): N 121.603 121.603 120.026 1.577 RESID 172 (R): HA 4.282 4.282 4.324 -0.042 RESID 172 (R): C 175.010 175.010 176.570 -1.560 RESID 172 (R): CA 56.194 56.194 56.579 -0.385 RESID 172 (R): CB 30.604 30.604 30.320 0.284 RESID 172 (R): H 8.005 8.005 8.190 -0.185 RESID 173 (L): N 123.359 123.359 119.243 4.116 RESID 173 (L): HA 4.197 4.197 4.079 0.118 RESID 173 (L): C 175.601 175.601 176.718 -1.117 RESID 173 (L): CA 56.128 56.128 56.586 -0.458 RESID 173 (L): CB 42.844 42.844 42.292 0.552 RESID 173 (L): H 8.458 8.458 7.836 0.622 RESID 174 (N): N 118.703 118.703 114.305 4.398 RESID 174 (N): HA 5.082 5.082 4.993 0.089 RESID 174 (N): C 170.928 170.928 173.913 -2.985 RESID 174 (N): CA 51.065 51.065 50.680 0.385 RESID 174 (N): CB 39.723 39.723 39.267 0.455 RESID 174 (N): H 7.920 7.920 8.036 -0.116 RESID 175 (P): HA 5.107 5.107 4.390 0.717 RESID 175 (P): C 174.798 174.798 176.190 -1.392 RESID 175 (P): CA 62.540 62.540 62.989 -0.449 RESID 175 (P): CB 32.325 32.325 31.863 0.462 RESID 176 (S): N 119.226 119.226 111.980 7.246 RESID 176 (S): HA 4.107 4.107 4.302 -0.195 RESID 176 (S): C 173.269 173.269 173.532 -0.263 RESID 176 (S): CA 59.755 59.755 58.569 1.186 RESID 176 (S): CB 64.075 64.075 62.418 1.657 RESID 176 (S): H 8.429 8.429 7.998 0.431 RESID 177 (E): N 127.233 127.233 123.579 3.654 RESID 177 (E): HA 4.527 4.527 4.441 0.086 RESID 177 (E): C 172.752 172.752 175.146 -2.394 RESID 177 (E): CA 56.133 56.133 54.991 1.142 RESID 177 (E): CB 31.251 31.251 31.547 -0.296 RESID 177 (E): H 8.075 8.075 8.237 -0.162 RESID 178 (I): N 124.536 124.536 119.730 4.806 RESID 178 (I): HA 4.773 4.773 4.808 -0.035 RESID 178 (I): C 174.097 174.097 175.312 -1.215 RESID 178 (I): CA 60.257 60.257 59.778 0.479 RESID 178 (I): CB 39.202 39.202 39.634 -0.432 RESID 178 (I): H 8.388 8.388 8.239 0.149 RESID 179 (R): N 127.001 127.001 127.995 -0.994 RESID 179 (R): HA 4.888 4.888 4.852 0.036 RESID 179 (R): C 173.066 173.066 174.194 -1.128 RESID 179 (R): CA 53.857 53.857 53.211 0.646 RESID 179 (R): CB 35.040 35.040 34.324 0.716 RESID 179 (R): H 8.859 8.859 8.519 0.340 RESID 180 (D): N 123.986 123.986 122.235 1.751 RESID 180 (D): HA 4.450 4.450 4.777 -0.327 RESID 180 (D): C 176.171 176.171 176.557 -0.386 RESID 180 (D): CA 54.502 54.502 54.708 -0.206 RESID 180 (D): CB 43.459 43.459 40.620 2.839 RESID 180 (D): H 8.727 8.727 8.903 -0.176 RESID 181 (A): N 130.994 130.994 127.873 3.121 RESID 181 (A): HA 3.517 3.517 4.022 -0.505 RESID 181 (A): C 175.373 175.373 178.003 -2.630 RESID 181 (A): CA 55.196 55.196 54.079 1.117 RESID 181 (A): CB 18.266 18.266 18.156 0.110 RESID 181 (A): H 8.741 8.741 8.402 0.339 RESID 182 (L): N 114.377 114.377 117.181 -2.804 RESID 182 (L): HA 4.019 4.019 4.082 -0.063 RESID 182 (L): C 178.118 178.118 178.426 -0.308 RESID 182 (L): CA 56.586 56.586 57.061 -0.475 RESID 182 (L): CB 41.092 41.092 41.498 -0.406 RESID 182 (L): H 8.324 8.324 8.042 0.282 RESID 183 (T): N 107.179 107.179 110.418 -3.239 RESID 183 (T): HA 4.397 4.397 4.350 0.047 RESID 183 (T): C 175.103 175.103 176.070 -0.967 RESID 183 (T): CA 61.290 61.290 62.386 -1.096 RESID 183 (T): CB 71.039 71.039 71.368 -0.329 RESID 183 (T): H 7.582 7.582 7.606 -0.024 RESID 184 (G): N 112.846 112.846 112.702 0.144 RESID 184 (G): C 172.192 172.192 174.326 -2.134 RESID 184 (G): CA 45.794 45.794 45.851 -0.057 RESID 184 (G): H 8.382 8.382 8.221 0.161 RESID 185 (E): N 122.081 122.081 118.972 3.109 RESID 185 (E): HA 4.180 4.180 4.302 -0.122 RESID 185 (E): C 174.503 174.503 176.528 -2.025 RESID 185 (E): CA 55.488 55.488 56.053 -0.566 RESID 185 (E): CB 31.102 31.102 30.474 0.628 RESID 185 (E): H 7.937 7.937 7.433 0.504 RESID 186 (L): N 122.997 122.997 119.887 3.110 RESID 186 (L): HA 4.271 4.271 4.424 -0.153 RESID 186 (L): C 175.746 175.746 176.576 -0.830 RESID 186 (L): CA 56.077 56.077 54.821 1.256 RESID 186 (L): CB 41.827 41.827 42.573 -0.746 RESID 186 (L): H 8.615 8.615 8.132 0.483 RESID 187 (F): N 127.401 127.401 117.183 10.218 RESID 187 (F): HA 4.390 4.390 4.796 -0.406 RESID 187 (F): C 173.366 173.366 175.542 -2.176 RESID 187 (F): CA 57.746 57.746 58.204 -0.458 RESID 187 (F): CB 40.835 40.835 39.311 1.524 RESID 187 (F): H 8.798 8.798 8.368 0.430 RESID 188 (R): N 127.470 127.470 122.564 4.906 RESID 188 (R): HA 4.174 4.174 4.420 -0.246 RESID 188 (R): C 173.290 173.290 175.635 -2.345 RESID 188 (R): CA 55.338 55.338 56.572 -1.234 RESID 188 (R): CB 31.080 31.080 30.549 0.531 RESID 188 (R): H 8.019 8.019 7.761 0.258 RESID 189 (Q): N 124.578 124.578 123.992 0.586 RESID 189 (Q): HA 4.071 4.071 4.533 -0.462 RESID 189 (Q): C 173.819 173.819 176.172 -2.353 RESID 189 (Q): CA 55.784 55.784 55.147 0.637 RESID 189 (Q): CB 29.808 29.808 31.169 -1.361 RESID 189 (Q): H 8.174 8.174 8.464 -0.290 N HA C CA CB H RESID 4 (N): -0.015 -0.116 -2.916 -0.262 -0.442 -0.223 RESID 5 (L): 2.666 0.151 -1.143 -1.526 0.238 -0.131 RESID 6 (Q): 4.260 0.070 -2.885 -1.180 0.618 -0.081 RESID 7 (R): 3.218 0.009 -1.560 -0.696 -0.234 0.233 RESID 8 (D): 2.358 -0.074 -1.417 -0.916 -0.372 0.052 RESID 9 (A): 3.463 0.146 -0.322 -0.529 0.100 0.260 RESID 10 (I): 2.631 -0.113 -2.439 -0.486 -0.484 0.184 RESID 11 (A): 1.210 -0.024 -0.236 0.229 -0.242 -0.589 RESID 12 (A): -0.319 0.097 -0.238 -0.307 -0.764 -0.222 RESID 13 (A): 1.251 -0.188 -1.926 -0.507 -0.383 0.024 RESID 14 (I): 6.167 -0.658 -1.381 0.469 0.199 -0.075 RESID 15 (D): -0.292 0.017 -1.407 0.412 -0.500 -0.842 RESID 16 (V): 1.897 -0.243 -0.346 0.260 -0.133 -0.807 RESID 17 (L): 2.601 0.548 3.549 -0.554 -0.962 0.436 RESID 18 (N): 5.420 0.019 -2.174 -0.143 -0.953 0.609 RESID 19 (E): 3.229 0.182 -2.856 -1.745 -1.072 -0.907 RESID 20 (E): -3.980 -0.083 -1.122 0.369 -1.523 -0.508 RESID 21 (R): -1.164 0.116 -0.635 -0.765 1.822 -0.790 RESID 22 (V): -0.229 -0.281 -1.098 0.406 -1.251 -0.879 RESID 23 (I): -4.565 0.232 -1.611 0.389 1.473 -0.837 RESID 24 (A): -0.267 1.426 -1.066 -2.617 3.431 -0.244 RESID 25 (Y): -8.514 0.145 -4.431 -0.027 -5.707 -0.059 RESID 26 (P): ----- -0.847 -2.589 0.214 -2.336 ----- RESID 27 (T): -7.629 -0.496 -2.734 -0.953 -2.846 -1.609 RESID 28 (E): -1.445 ----- -1.103 5.234 -0.694 1.442 RESID 29 (A): 1.004 0.341 0.145 -0.298 2.253 1.524 RESID 30 (V): -9.706 0.581 0.885 -2.027 2.146 -0.286 RESID 31 (F): -0.814 -0.023 -2.968 -0.494 -0.163 0.503 RESID 32 (G): 3.094 ----- -0.731 -2.269 ----- 1.135 RESID 33 (V): -2.202 0.002 0.043 0.351 -0.730 -0.241 RESID 34 (G): -0.307 ----- -2.377 1.766 ----- -0.326 RESID 35 (C): -6.032 -0.038 -3.276 -1.006 0.635 -1.479 RESID 36 (D): -0.167 ----- -0.429 -1.150 1.506 0.163 RESID 37 (P): ----- 0.265 -0.913 0.328 0.367 ----- RESID 38 (D): -3.370 0.449 -0.457 -0.551 1.783 -0.336 RESID 39 (S): 1.171 -0.011 -3.376 -2.568 -3.917 -0.703 RESID 40 (E): 8.703 ----- -1.391 0.140 -0.457 -0.562 RESID 41 (T): 0.313 -0.526 -1.205 0.496 0.375 -0.297 RESID 42 (A): 3.285 -0.314 -2.428 0.677 1.358 0.517 RESID 43 (V): 0.248 0.302 -0.341 0.954 -0.425 0.808 RESID 44 (M): 0.715 0.309 0.898 -1.933 -2.688 0.641 RESID 45 (R): 3.147 0.052 -0.595 0.560 -0.625 -0.255 RESID 46 (L): 6.157 -0.175 -2.112 1.714 -0.625 0.487 RESID 47 (L): 2.703 -0.051 -0.007 0.625 -1.802 0.794 RESID 48 (E): 1.617 -0.010 0.050 0.155 -0.534 0.177 RESID 49 (L): 5.772 -0.203 -1.130 1.094 0.367 0.140 RESID 50 (K): -2.869 -0.150 -2.826 -0.807 -1.187 -0.482 RESID 51 (Q): 1.403 0.584 -1.877 -0.284 -1.437 0.103 RESID 52 (R): 2.606 0.641 -2.407 -4.673 5.072 -0.282 RESID 53 (P): ----- -0.439 -0.199 -2.616 1.193 ----- RESID 54 (V): 5.159 1.016 -2.594 -2.292 0.655 1.033 RESID 55 (D): 0.550 -0.385 -2.412 -1.014 0.219 0.451 RESID 56 (K): 1.184 0.168 -1.141 2.547 -0.313 -0.730 RESID 57 (G): -0.487 ----- -3.281 -0.774 ----- -1.037 RESID 58 (L): 1.365 0.271 -2.803 -1.897 5.276 0.522 RESID 59 (I): 2.926 0.311 -0.208 -0.642 -5.915 -0.288 RESID 60 (L): -1.994 0.478 -1.886 -0.588 -0.609 0.032 RESID 61 (I): 1.976 0.186 -2.473 0.142 1.319 0.910 RESID 62 (A): -5.222 0.202 -1.436 0.459 2.298 -0.893 RESID 63 (A): -4.594 -0.856 -0.672 0.930 1.261 -0.625 RESID 64 (N): -5.786 -0.424 -2.829 -0.054 -0.096 -0.720 RESID 65 (Y): 0.142 -0.460 -1.425 -0.387 0.870 0.403 RESID 66 (E): 1.859 -0.575 -0.066 0.729 -0.495 -0.117 RESID 67 (Q): 2.034 -0.466 -1.037 1.435 0.406 -0.095 RESID 68 (L): -3.285 -0.414 -2.380 0.064 1.550 -0.745 RESID 69 (K): -0.142 ----- -2.729 2.377 -1.611 -1.157 RESID 70 (P): ----- -0.483 -0.646 1.621 -0.880 ----- RESID 71 (Y): -6.592 -0.520 -0.183 -0.110 0.407 0.099 RESID 72 (I): -4.341 0.563 -3.213 -0.174 0.628 -0.068 RESID 73 (D): -1.591 0.274 -3.460 -2.218 -0.323 -0.306 RESID 74 (D): 5.113 0.251 2.546 -2.009 1.338 -0.199 RESID 75 (T): 1.159 -0.234 -1.706 0.752 0.912 0.846 RESID 76 (M): 2.714 0.014 -0.661 0.477 -3.773 1.030 RESID 77 (L): 0.479 0.041 1.122 0.232 0.445 -0.347 RESID 78 (T): -2.364 -0.071 -0.184 -0.058 0.099 1.160 RESID 79 (D): -0.807 -0.115 -0.671 0.353 -1.002 0.009 RESID 80 (V): 0.714 -0.086 -0.051 0.263 -0.205 0.500 RESID 81 (Q): 3.574 -0.197 -0.324 -0.291 0.860 -0.781 RESID 82 (R): 1.509 -0.597 -3.102 1.784 0.668 0.384 RESID 83 (E): -0.460 0.018 -1.015 -0.298 -0.375 -0.145 RESID 84 (T): 0.738 -0.305 -2.416 -0.742 -0.422 -0.558 RESID 85 (I): 2.629 -1.071 -0.732 -0.823 -0.226 -1.459 RESID 86 (F): -2.942 -0.127 0.673 -0.930 -3.100 -0.007 RESID 87 (S): 1.307 0.043 0.181 0.869 -0.506 -0.721 RESID 88 (R): 2.091 0.131 -1.592 0.748 -1.301 0.206 RESID 89 (W): -0.286 0.853 -2.590 -5.435 4.245 -0.902 RESID 90 (P): ----- 0.096 -0.646 -2.294 1.584 ----- RESID 91 (G): 8.392 ----- -1.610 1.665 ----- 1.532 RESID 92 (P): ----- 0.130 -1.694 -0.785 -3.458 ----- RESID 93 (V): 9.397 0.156 -1.940 2.531 -0.899 1.568 RESID 94 (T): 6.580 0.567 -1.510 -2.534 0.528 0.564 RESID 95 (F): -0.716 0.603 -0.913 -0.093 2.253 1.499 RESID 96 (V): -0.149 0.029 -0.842 0.728 1.788 0.314 RESID 97 (F): 3.557 0.056 -2.885 -1.300 2.008 0.643 RESID 98 (P): ----- -0.881 -2.917 1.280 0.996 ----- RESID 99 (A): -2.918 0.888 -3.619 -1.547 1.669 0.053 RESID 100 (P): ----- ----- -1.269 -2.427 1.110 ----- RESID 101 (A): 7.070 0.199 -1.746 0.864 1.336 0.908 RESID 102 (T): 22.078 -0.203 -0.397 -2.484 0.579 -1.031 RESID 103 (T): 8.279 0.097 -3.776 1.176 -1.109 0.181 RESID 104 (P): ----- ----- 0.281 -1.841 -0.670 ----- RESID 105 (R): 9.224 0.436 1.109 -0.712 0.227 1.026 RESID 106 (W): -2.400 -0.181 -2.930 1.084 -2.817 -0.880 RESID 107 (L): 3.770 0.177 -2.497 -3.284 4.975 -0.738 RESID 108 (T): -3.069 -0.455 2.993 0.537 -2.484 -0.094 RESID 109 (G): 3.006 ----- -0.405 -0.799 ----- -0.043 RESID 110 (R): 4.780 -0.323 -2.781 -1.184 -2.356 0.754 RESID 111 (F): 7.761 -0.149 -0.745 1.151 -1.422 -0.734 RESID 112 (D): 2.390 0.596 -0.431 -0.047 1.300 1.647 RESID 113 (S): -0.303 -0.248 -2.326 -1.086 0.538 -0.399 RESID 114 (L): 9.503 -0.330 -3.324 -0.086 2.527 0.974 RESID 115 (A): 9.469 0.421 -2.306 -1.321 1.421 0.148 RESID 116 (V): -8.231 0.966 -0.083 -1.740 0.068 0.973 RESID 117 (R): 1.260 0.135 -1.882 2.341 2.455 0.153 RESID 118 (V): ----- -1.457 -2.047 0.095 -4.000 ----- RESID 119 (T): 0.975 -0.302 -2.634 0.704 -0.528 -1.638 RESID 120 (D): -1.549 -0.555 1.921 -2.367 0.892 -0.156 RESID 121 (H): 10.618 ----- 0.367 0.420 1.224 0.001 RESID 122 (P): ----- -0.645 -4.194 3.414 -0.538 ----- RESID 123 (L): 3.609 0.099 -1.606 1.469 0.459 0.352 RESID 124 (V): 3.497 -0.504 -0.814 0.916 -0.347 -0.271 RESID 125 (V): 2.586 -0.490 -1.660 1.272 1.734 1.168 RESID 126 (A): -1.120 0.047 -0.624 0.108 -0.057 -0.856 RESID 127 (L): 4.334 -0.231 -2.456 1.038 1.344 0.832 RESID 128 (C): 0.877 -0.187 0.523 1.775 -0.760 0.064 RESID 129 (Q): 1.973 -0.166 -1.407 0.711 0.682 -0.089 RESID 130 (A): 0.351 -0.040 -1.679 0.032 0.624 0.043 RESID 131 (Y): 0.911 0.205 -1.716 -2.021 0.386 1.070 RESID 132 (G): 0.632 ----- -2.490 -0.378 ----- -0.099 RESID 133 (K): 2.220 -0.189 -4.823 1.310 -1.506 -0.020 RESID 134 (P): ----- 0.418 -4.161 -1.542 1.504 ----- RESID 135 (L): -6.582 -0.262 1.978 -0.763 -0.661 -0.305 RESID 136 (V): -1.791 0.057 0.097 1.820 0.089 -0.826 RESID 137 (S): 1.483 0.083 -1.881 1.882 2.030 0.411 RESID 138 (T): 3.038 0.129 -2.291 -1.352 -2.101 -0.737 RESID 139 (S): ----- -0.355 -1.022 1.556 -0.422 ----- RESID 140 (A): -0.041 0.179 -5.094 -2.724 -2.408 0.075 RESID 141 (N): 6.359 0.517 -1.377 0.539 2.084 -0.297 RESID 142 (L): 1.543 -0.325 -1.176 0.016 -3.453 0.631 RESID 143 (S): 3.180 -0.320 -0.019 -0.314 -0.588 0.474 RESID 144 (G): 10.014 ----- -0.973 0.375 ----- 0.796 RESID 145 (L): 1.040 -0.038 -2.069 0.273 -2.482 0.230 RESID 147 (P): ----- ----- -0.735 0.478 -0.148 ----- RESID 148 (C): 4.237 -0.403 -1.388 3.339 4.675 -0.118 RESID 149 (R): 1.057 0.485 -1.467 -1.125 2.088 1.721 RESID 150 (T): 2.169 1.109 -2.009 -1.246 1.476 0.059 RESID 151 (V): 5.851 ----- -0.951 0.529 0.466 0.084 RESID 152 (D): 0.703 -0.070 -0.037 0.243 -0.035 0.083 RESID 153 (E): 1.870 -0.086 -1.273 0.610 -0.148 -0.337 RESID 154 (V): 1.637 0.252 -0.828 0.600 -0.771 -0.165 RESID 155 (R): 0.286 -0.462 -0.795 -0.358 0.071 0.298 RESID 156 (A): 2.294 -0.180 -1.683 0.747 -0.149 -0.225 RESID 157 (Q): -0.001 -0.405 -1.223 1.241 0.285 -0.505 RESID 158 (F): -0.993 -0.655 -0.616 0.517 -2.240 0.443 RESID 159 (G): 2.523 ----- -1.306 -0.525 ----- -0.175 RESID 160 (A): -0.405 -0.430 -1.292 0.960 -0.701 0.469 RESID 161 (A): 2.537 0.486 0.022 -1.491 0.823 -0.045 RESID 162 (F): 13.866 -0.314 -1.169 -1.140 1.345 -0.296 RESID 163 (P): ----- -0.183 -1.941 -0.416 -0.021 ----- RESID 164 (V): 12.871 0.525 -1.131 -0.019 -0.624 0.920 RESID 165 (V): 14.152 -0.053 -2.145 -0.069 1.313 0.471 RESID 166 (P): ----- -0.093 -2.412 -1.284 -0.004 ----- RESID 167 (G): -3.132 ----- -2.331 -0.780 ----- -1.012 RESID 168 (E): 0.607 -0.006 1.391 -1.342 0.704 -0.022 RESID 169 (T): -4.177 -0.188 -0.023 -0.383 -0.358 0.150 RESID 170 (G): -3.816 ----- 0.023 0.990 ----- 0.061 RESID 171 (G): -1.017 ----- -0.246 0.497 ----- -0.144 RESID 172 (R): 1.577 -0.042 -1.560 -0.385 0.284 -0.185 RESID 173 (L): 4.116 0.118 -1.117 -0.458 0.552 0.622 RESID 174 (N): 4.398 0.089 -2.985 0.385 0.455 -0.116 RESID 175 (P): ----- 0.717 -1.392 -0.449 0.462 ----- RESID 176 (S): 7.246 -0.195 -0.263 1.186 1.657 0.431 RESID 177 (E): 3.654 0.086 -2.394 1.142 -0.296 -0.162 RESID 178 (I): 4.806 -0.035 -1.215 0.479 -0.432 0.149 RESID 179 (R): -0.994 0.036 -1.128 0.646 0.716 0.340 RESID 180 (D): 1.751 -0.327 -0.386 -0.206 2.839 -0.176 RESID 181 (A): 3.121 -0.505 -2.630 1.117 0.110 0.339 RESID 182 (L): -2.804 -0.063 -0.308 -0.475 -0.406 0.282 RESID 183 (T): -3.239 0.047 -0.967 -1.096 -0.329 -0.024 RESID 184 (G): 0.144 ----- -2.134 -0.057 ----- 0.161 RESID 185 (E): 3.109 -0.122 -2.025 -0.566 0.628 0.504 RESID 186 (L): 3.110 -0.153 -0.830 1.256 -0.746 0.483 RESID 187 (F): 10.218 -0.406 -2.176 -0.458 1.524 0.430 RESID 188 (R): 4.906 -0.246 -2.345 -1.234 0.531 0.258 RESID 189 (Q): 0.586 -0.462 -2.353 0.637 -1.361 -0.290 DATA CS_STAT_INFO N RMS: 4.658 ppm Count: 168 Average Difference: -1.622 +/- 4.379 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 186 Average Difference: 0.017 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.911 ppm Count: 186 Average Difference: 1.356 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 186 Average Difference: 0.127 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 174 Average Difference: -0.062 +/- 1.706 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 168 Average Difference: -0.039 +/- 0.657 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.685 -0.062 RESID 3 (N): C 174.127 174.127 176.055 -1.928 RESID 3 (N): CA 53.199 53.199 52.655 0.544 RESID 3 (N): CB 38.892 38.892 39.469 -0.577 RESID 4 (N): N 121.054 121.054 121.032 0.022 RESID 4 (N): HA 4.636 4.636 4.456 0.180 RESID 4 (N): C 173.961 173.961 177.063 -3.102 RESID 4 (N): CA 54.075 54.075 55.837 -1.762 RESID 4 (N): CB 38.287 38.287 38.290 -0.003 RESID 4 (N): H 8.567 8.567 8.907 -0.340 RESID 5 (L): N 123.529 123.529 120.660 2.869 RESID 5 (L): HA 4.151 4.151 4.228 -0.077 RESID 5 (L): C 177.157 177.157 179.244 -2.087 RESID 5 (L): CA 56.708 56.708 58.257 -1.549 RESID 5 (L): CB 41.788 41.788 41.000 0.788 RESID 5 (L): H 8.084 8.084 8.120 -0.036 RESID 6 (Q): N 122.323 122.323 118.709 3.614 RESID 6 (Q): HA 4.062 4.062 4.089 -0.027 RESID 6 (Q): C 175.439 175.439 178.307 -2.868 RESID 6 (Q): CA 57.994 57.994 59.116 -1.122 RESID 6 (Q): CB 28.954 28.954 27.989 0.965 RESID 6 (Q): H 8.310 8.310 8.449 -0.139 RESID 7 (R): N 122.314 122.314 119.608 2.706 RESID 7 (R): HA 4.023 4.023 3.968 0.055 RESID 7 (R): C 177.094 177.094 178.580 -1.486 RESID 7 (R): CA 58.748 58.748 59.674 -0.926 RESID 7 (R): CB 29.783 29.783 30.104 -0.321 RESID 7 (R): H 8.164 8.164 8.241 -0.077 RESID 8 (D): N 122.398 122.398 119.708 2.690 RESID 8 (D): HA 4.420 4.420 4.540 -0.120 RESID 8 (D): C 176.645 176.645 178.536 -1.891 RESID 8 (D): CA 56.286 56.286 57.531 -1.245 RESID 8 (D): CB 40.228 40.228 40.261 -0.033 RESID 8 (D): H 8.330 8.330 8.292 0.038 RESID 9 (A): N 126.091 126.091 122.861 3.230 RESID 9 (A): HA 4.161 4.161 3.996 0.165 RESID 9 (A): C 179.393 179.393 179.522 -0.129 RESID 9 (A): CA 54.876 54.876 55.401 -0.525 RESID 9 (A): CB 18.839 18.839 18.672 0.167 RESID 9 (A): H 8.191 8.191 7.939 0.252 RESID 10 (I): N 121.817 121.817 119.304 2.513 RESID 10 (I): HA 3.525 3.525 3.639 -0.114 RESID 10 (I): C 175.414 175.414 177.861 -2.447 RESID 10 (I): CA 64.916 64.916 65.461 -0.545 RESID 10 (I): CB 37.411 37.411 37.896 -0.485 RESID 10 (I): H 8.177 8.177 8.274 -0.097 RESID 11 (A): N 123.770 123.770 122.581 1.189 RESID 11 (A): HA 3.946 3.946 4.031 -0.085 RESID 11 (A): C 178.972 178.972 179.214 -0.242 RESID 11 (A): CA 55.432 55.432 55.267 0.165 RESID 11 (A): CB 17.861 17.861 18.263 -0.402 RESID 11 (A): H 7.906 7.906 8.622 -0.716 RESID 12 (A): N 120.766 120.766 121.114 -0.348 RESID 12 (A): HA 4.081 4.081 3.852 0.229 RESID 12 (A): C 178.989 178.989 179.191 -0.202 RESID 12 (A): CA 54.654 54.654 54.922 -0.268 RESID 12 (A): CB 17.682 17.682 18.346 -0.664 RESID 12 (A): H 7.922 7.922 8.051 -0.129 RESID 13 (A): N 123.093 123.093 121.872 1.221 RESID 13 (A): HA 3.783 3.783 3.962 -0.179 RESID 13 (A): C 177.735 177.735 179.537 -1.802 RESID 13 (A): CA 54.752 54.752 55.157 -0.405 RESID 13 (A): CB 18.359 18.359 18.786 -0.427 RESID 13 (A): H 7.793 7.793 7.721 0.072 RESID 14 (I): N 120.835 120.835 114.565 6.270 RESID 14 (I): HA 3.094 3.094 3.727 -0.633 RESID 14 (I): C 176.036 176.036 177.365 -1.329 RESID 14 (I): CA 65.331 65.331 64.772 0.559 RESID 14 (I): CB 37.710 37.710 37.462 0.248 RESID 14 (I): H 8.101 8.101 8.110 -0.009 RESID 15 (D): N 121.557 121.557 121.890 -0.333 RESID 15 (D): HA 4.379 4.379 4.386 -0.007 RESID 15 (D): C 177.414 177.414 178.928 -1.514 RESID 15 (D): CA 57.885 57.885 57.732 0.153 RESID 15 (D): CB 39.705 39.705 40.233 -0.528 RESID 15 (D): H 7.456 7.456 8.303 -0.847 RESID 16 (V): N 121.544 121.544 120.307 1.237 RESID 16 (V): HA 3.454 3.454 3.574 -0.120 RESID 16 (V): C 178.087 178.087 178.231 -0.144 RESID 16 (V): CA 66.500 66.500 66.472 0.028 RESID 16 (V): CB 31.134 31.134 31.748 -0.614 RESID 16 (V): H 7.146 7.146 7.867 -0.721 RESID 17 (L): N 123.377 123.377 121.442 1.935 RESID 17 (L): HA 4.511 4.511 3.930 0.581 RESID 17 (L): C 181.580 181.580 178.395 3.185 RESID 17 (L): CA 57.454 57.454 58.366 -0.912 RESID 17 (L): CB 40.991 40.991 42.098 -1.107 RESID 17 (L): H 8.503 8.503 7.846 0.657 RESID 18 (N): N 121.118 121.118 116.742 4.376 RESID 18 (N): HA 4.723 4.723 4.603 0.120 RESID 18 (N): C 174.689 174.689 177.458 -2.769 RESID 18 (N): CA 54.922 54.922 55.093 -0.171 RESID 18 (N): CB 38.039 38.039 38.815 -0.776 RESID 18 (N): H 8.773 8.773 8.130 0.643 RESID 19 (E): N 122.095 122.095 119.009 3.086 RESID 19 (E): HA 4.414 4.414 4.224 0.190 RESID 19 (E): C 173.511 173.511 176.108 -2.597 RESID 19 (E): CA 56.045 56.045 57.384 -1.339 RESID 19 (E): CB 29.558 29.558 30.160 -0.602 RESID 19 (E): H 7.585 7.585 8.410 -0.825 RESID 20 (E): N 112.784 112.784 115.142 -2.358 RESID 20 (E): HA 3.921 3.921 3.973 -0.052 RESID 20 (E): C 173.674 173.674 174.772 -1.098 RESID 20 (E): CA 57.588 57.588 57.100 0.488 RESID 20 (E): CB 26.401 26.401 27.695 -1.294 RESID 20 (E): H 7.981 7.981 8.433 -0.452 RESID 21 (R): N 117.844 117.844 115.924 1.920 RESID 21 (R): HA 4.602 4.602 4.660 -0.058 RESID 21 (R): C 172.958 172.958 174.433 -1.475 RESID 21 (R): CA 54.453 54.453 53.696 0.757 RESID 21 (R): CB 33.313 33.313 31.880 1.433 RESID 21 (R): H 6.939 6.939 7.281 -0.342 RESID 22 (V): N 119.997 119.997 120.998 -1.001 RESID 22 (V): HA 4.358 4.358 4.268 0.090 RESID 22 (V): C 173.302 173.302 175.860 -2.558 RESID 22 (V): CA 61.144 61.144 61.998 -0.854 RESID 22 (V): CB 33.697 33.697 32.613 1.084 RESID 22 (V): H 7.306 7.306 8.219 -0.913 RESID 23 (I): N 116.971 116.971 122.282 -5.311 RESID 23 (I): HA 4.782 4.782 4.678 0.104 RESID 23 (I): C 172.762 172.762 174.226 -1.464 RESID 23 (I): CA 58.765 58.765 58.477 0.288 RESID 23 (I): CB 42.618 42.618 41.121 1.497 RESID 23 (I): H 8.115 8.115 8.602 -0.487 RESID 24 (A): N 123.094 123.094 122.823 0.271 RESID 24 (A): HA 5.851 5.851 4.280 1.571 RESID 24 (A): C 175.197 175.197 176.232 -1.035 RESID 24 (A): CA 49.902 49.902 52.452 -2.550 RESID 24 (A): CB 22.442 22.442 19.172 3.269 RESID 24 (A): H 8.439 8.439 8.567 -0.128 RESID 25 (Y): N 117.844 117.844 125.781 -7.937 RESID 25 (Y): HA 5.044 5.044 4.885 0.159 RESID 25 (Y): C 168.534 168.534 172.819 -4.285 RESID 25 (Y): CA 54.646 54.646 54.822 -0.176 RESID 25 (Y): CB 36.141 36.141 42.141 -6.000 RESID 25 (Y): H 8.491 8.491 8.570 -0.079 RESID 26 (P): HA 3.588 3.588 4.369 -0.781 RESID 26 (P): C 172.404 172.404 174.990 -2.586 RESID 26 (P): CA 62.435 62.435 62.209 0.226 RESID 26 (P): CB 30.815 30.815 33.107 -2.292 RESID 27 (T): N 106.959 106.959 115.481 -8.522 RESID 27 (T): HA 3.892 3.892 4.369 -0.477 RESID 27 (T): C 172.016 172.016 174.410 -2.394 RESID 27 (T): CA 60.004 60.004 60.528 -0.524 RESID 27 (T): CB 69.546 69.546 71.778 -2.232 RESID 27 (T): H 6.124 6.124 7.765 -1.641 RESID 28 (E): N 122.315 122.315 123.232 -0.917 RESID 28 (E): C 174.617 174.617 175.697 -1.080 RESID 28 (E): CA 62.740 62.740 56.905 5.835 RESID 28 (E): CB 28.441 28.441 29.133 -0.692 RESID 28 (E): H 10.237 10.237 8.689 1.548 RESID 29 (A): N 119.826 119.826 119.170 0.656 RESID 29 (A): HA 4.820 4.820 4.278 0.542 RESID 29 (A): C 175.465 175.465 175.566 -0.101 RESID 29 (A): CA 52.585 52.585 52.328 0.257 RESID 29 (A): CB 22.223 22.223 20.548 1.675 RESID 29 (A): H 8.934 8.934 7.448 1.486 RESID 30 (V): N 109.492 109.492 119.676 -10.184 RESID 30 (V): HA 4.793 4.793 4.325 0.468 RESID 30 (V): C 175.765 175.765 174.069 1.696 RESID 30 (V): CA 58.590 58.590 60.649 -2.059 RESID 30 (V): CB 35.927 35.927 33.642 2.285 RESID 30 (V): H 7.409 7.409 7.716 -0.307 RESID 31 (F): N 124.493 124.493 125.594 -1.101 RESID 31 (F): HA 4.250 4.250 4.239 0.011 RESID 31 (F): C 173.267 173.267 175.870 -2.603 RESID 31 (F): CA 59.713 59.713 60.210 -0.497 RESID 31 (F): CB 39.198 39.198 39.292 -0.094 RESID 31 (F): H 9.269 9.269 8.489 0.780 RESID 32 (G): N 111.549 111.549 107.026 4.523 RESID 32 (G): C 171.892 171.892 172.236 -0.344 RESID 32 (G): CA 42.889 42.889 45.315 -2.425 RESID 32 (G): H 9.239 9.239 7.958 1.281 RESID 33 (V): N 112.436 112.436 114.573 -2.137 RESID 33 (V): HA 5.368 5.368 5.337 0.031 RESID 33 (V): C 173.984 173.984 174.233 -0.249 RESID 33 (V): CA 58.888 58.888 58.849 0.039 RESID 33 (V): CB 34.559 34.559 35.320 -0.761 RESID 33 (V): H 8.642 8.642 8.719 -0.077 RESID 34 (G): N 106.139 106.139 105.718 0.421 RESID 34 (G): C 169.405 169.405 171.916 -2.511 RESID 34 (G): CA 46.446 46.446 44.686 1.760 RESID 34 (G): H 8.770 8.770 8.909 -0.139 RESID 35 (C): N 111.171 111.171 115.477 -4.306 RESID 35 (C): HA 4.732 4.732 4.841 -0.109 RESID 35 (C): C 169.522 169.522 172.463 -2.941 RESID 35 (C): CA 55.449 55.449 56.793 -1.344 RESID 35 (C): CB 31.276 31.276 30.263 1.013 RESID 35 (C): H 6.970 6.970 8.404 -1.434 RESID 36 (D): N 122.294 122.294 121.522 0.772 RESID 36 (D): C 173.912 173.912 174.635 -0.723 RESID 36 (D): CA 51.711 51.711 51.821 -0.110 RESID 36 (D): CB 42.608 42.608 40.047 2.561 RESID 36 (D): H 8.649 8.649 8.196 0.453 RESID 37 (P): HA 4.448 4.448 4.171 0.277 RESID 37 (P): C 175.124 175.124 176.441 -1.317 RESID 37 (P): CA 64.167 64.167 63.725 0.442 RESID 37 (P): CB 32.747 32.747 32.516 0.231 RESID 38 (D): N 115.438 115.438 117.863 -2.425 RESID 38 (D): HA 4.875 4.875 4.617 0.258 RESID 38 (D): C 174.513 174.513 174.807 -0.294 RESID 38 (D): CA 54.803 54.803 55.236 -0.433 RESID 38 (D): CB 41.797 41.797 40.227 1.570 RESID 38 (D): H 8.264 8.264 8.394 -0.130 RESID 39 (S): N 116.126 116.126 118.403 -2.277 RESID 39 (S): HA 4.644 4.644 4.605 0.039 RESID 39 (S): C 171.643 171.643 174.412 -2.769 RESID 39 (S): CA 55.128 55.128 57.892 -2.764 RESID 39 (S): CB 62.124 62.124 65.474 -3.350 RESID 39 (S): H 7.183 7.183 8.013 -0.830 RESID 40 (E): N 133.762 133.762 125.142 8.620 RESID 40 (E): C 176.461 176.461 177.754 -1.293 RESID 40 (E): CA 59.315 59.315 59.074 0.241 RESID 40 (E): CB 28.593 28.593 29.045 -0.452 RESID 40 (E): H 8.418 8.418 8.743 -0.325 RESID 41 (T): N 115.160 115.160 114.620 0.540 RESID 41 (T): HA 3.485 3.485 4.031 -0.546 RESID 41 (T): C 174.834 174.834 175.882 -1.048 RESID 41 (T): CA 66.112 66.112 65.763 0.350 RESID 41 (T): CB 68.691 68.691 68.451 0.240 RESID 41 (T): H 7.809 7.809 8.124 -0.315 RESID 42 (A): N 127.352 127.352 123.261 4.091 RESID 42 (A): HA 3.811 3.811 4.107 -0.296 RESID 42 (A): C 177.238 177.238 179.444 -2.206 RESID 42 (A): CA 55.584 55.584 55.028 0.556 RESID 42 (A): CB 19.041 19.041 17.879 1.162 RESID 42 (A): H 8.513 8.513 7.708 0.805 RESID 43 (V): N 119.488 119.488 118.964 0.524 RESID 43 (V): HA 3.947 3.947 3.648 0.299 RESID 43 (V): C 177.114 177.114 177.544 -0.430 RESID 43 (V): CA 66.748 66.748 65.996 0.752 RESID 43 (V): CB 30.928 30.928 31.923 -0.995 RESID 43 (V): H 8.072 8.072 7.323 0.749 RESID 44 (M): N 119.188 119.188 117.991 1.197 RESID 44 (M): HA 4.343 4.343 4.045 0.298 RESID 44 (M): C 179.321 179.321 178.453 0.868 RESID 44 (M): CA 57.535 57.535 59.525 -1.990 RESID 44 (M): CB 29.601 29.601 32.599 -2.998 RESID 44 (M): H 8.632 8.632 8.086 0.546 RESID 45 (R): N 123.343 123.343 119.913 3.430 RESID 45 (R): HA 4.085 4.085 4.070 0.015 RESID 45 (R): C 178.077 178.077 178.501 -0.424 RESID 45 (R): CA 59.984 59.984 59.122 0.862 RESID 45 (R): CB 29.426 29.426 29.687 -0.261 RESID 45 (R): H 7.895 7.895 8.537 -0.642 RESID 46 (L): N 126.501 126.501 120.936 5.565 RESID 46 (L): HA 3.878 3.878 4.055 -0.177 RESID 46 (L): C 176.844 176.844 179.029 -2.185 RESID 46 (L): CA 59.415 59.415 57.588 1.827 RESID 46 (L): CB 41.523 41.523 42.114 -0.591 RESID 46 (L): H 8.337 8.337 7.799 0.538 RESID 47 (L): N 121.230 121.230 118.545 2.685 RESID 47 (L): HA 3.872 3.872 3.896 -0.024 RESID 47 (L): C 178.703 178.703 178.765 -0.062 RESID 47 (L): CA 58.419 58.419 57.788 0.631 RESID 47 (L): CB 39.694 39.694 41.497 -1.803 RESID 47 (L): H 9.058 9.058 7.945 1.113 RESID 48 (E): N 121.525 121.525 119.858 1.667 RESID 48 (E): HA 4.068 4.068 4.048 0.020 RESID 48 (E): C 178.367 178.367 178.350 0.017 RESID 48 (E): CA 59.087 59.087 59.002 0.085 RESID 48 (E): CB 29.436 29.436 29.934 -0.498 RESID 48 (E): H 8.227 8.227 7.830 0.397 RESID 49 (L): N 123.333 123.333 117.350 5.983 RESID 49 (L): HA 4.116 4.116 4.329 -0.213 RESID 49 (L): C 177.466 177.466 178.722 -1.256 RESID 49 (L): CA 57.929 57.929 56.850 1.079 RESID 49 (L): CB 42.643 42.643 42.284 0.359 RESID 49 (L): H 7.939 7.939 7.766 0.173 RESID 50 (K): N 114.639 114.639 118.117 -3.478 RESID 50 (K): HA 4.051 4.051 4.185 -0.134 RESID 50 (K): C 173.967 173.967 176.718 -2.751 RESID 50 (K): CA 55.960 55.960 56.812 -0.852 RESID 50 (K): CB 31.615 31.615 32.457 -0.842 RESID 50 (K): H 7.746 7.746 8.296 -0.550 RESID 51 (Q): N 120.082 120.082 118.898 1.184 RESID 51 (Q): HA 4.579 4.579 3.949 0.630 RESID 51 (Q): C 173.267 173.267 174.778 -1.511 RESID 51 (Q): CA 56.828 56.828 57.041 -0.213 RESID 51 (Q): CB 26.439 26.439 27.979 -1.540 RESID 51 (Q): H 8.057 8.057 8.076 -0.019 RESID 52 (R): N 123.269 123.269 120.596 2.673 RESID 52 (R): HA 4.951 4.951 4.306 0.645 RESID 52 (R): C 172.109 172.109 174.511 -2.402 RESID 52 (R): CA 52.358 52.358 56.997 -4.639 RESID 52 (R): CB 34.449 34.449 29.383 5.066 RESID 52 (R): H 8.146 8.146 8.422 -0.276 RESID 53 (P): HA 3.942 3.942 4.450 -0.508 RESID 53 (P): C 177.456 177.456 178.155 -0.699 RESID 53 (P): CA 62.416 62.416 64.832 -2.416 RESID 53 (P): CB 32.547 32.547 31.645 0.902 RESID 54 (V): N 125.681 125.681 120.195 5.486 RESID 54 (V): HA 4.732 4.732 3.659 1.073 RESID 54 (V): C 174.627 174.627 177.058 -2.431 RESID 54 (V): CA 63.252 63.252 66.524 -3.272 RESID 54 (V): CB 32.246 32.246 32.077 0.169 RESID 54 (V): H 8.871 8.871 7.912 0.959 RESID 55 (D): N 117.827 117.827 116.986 0.841 RESID 55 (D): HA 4.257 4.257 4.614 -0.357 RESID 55 (D): C 176.255 176.255 178.314 -2.059 RESID 55 (D): CA 55.477 55.477 56.293 -0.816 RESID 55 (D): CB 41.176 41.176 40.869 0.307 RESID 55 (D): H 8.063 8.063 7.721 0.342 RESID 56 (K): N 119.330 119.330 118.064 1.266 RESID 56 (K): HA 4.261 4.261 4.082 0.179 RESID 56 (K): C 176.149 176.149 177.479 -1.330 RESID 56 (K): CA 59.494 59.494 56.940 2.554 RESID 56 (K): CB 32.755 32.755 33.019 -0.264 RESID 56 (K): H 7.071 7.071 7.839 -0.768 RESID 57 (G): N 107.729 107.729 108.738 -1.009 RESID 57 (G): C 170.742 170.742 174.172 -3.430 RESID 57 (G): CA 43.946 43.946 44.839 -0.893 RESID 57 (G): H 7.078 7.078 8.133 -1.055 RESID 58 (L): N 121.988 121.988 121.699 0.289 RESID 58 (L): HA 4.798 4.798 4.285 0.513 RESID 58 (L): C 173.446 173.446 176.310 -2.864 RESID 58 (L): CA 53.591 53.591 55.563 -1.972 RESID 58 (L): CB 47.742 47.742 42.418 5.324 RESID 58 (L): H 8.558 8.558 8.029 0.529 RESID 59 (I): N 121.051 121.051 117.935 3.116 RESID 59 (I): HA 4.754 4.754 4.592 0.162 RESID 59 (I): C 175.134 175.134 175.325 -0.191 RESID 59 (I): CA 59.809 59.809 60.324 -0.515 RESID 59 (I): CB 33.350 33.350 39.710 -6.360 RESID 59 (I): H 7.588 7.588 7.699 -0.111 RESID 60 (L): N 123.383 123.383 123.728 -0.345 RESID 60 (L): HA 5.149 5.149 4.702 0.447 RESID 60 (L): C 173.283 173.283 175.046 -1.763 RESID 60 (L): CA 53.068 53.068 53.574 -0.506 RESID 60 (L): CB 44.011 44.011 44.999 -0.988 RESID 60 (L): H 8.085 8.085 7.981 0.104 RESID 61 (I): N 124.485 124.485 122.370 2.115 RESID 61 (I): HA 5.325 5.325 5.185 0.140 RESID 61 (I): C 171.260 171.260 173.712 -2.452 RESID 61 (I): CA 58.623 58.623 58.456 0.167 RESID 61 (I): CB 43.049 43.049 41.990 1.059 RESID 61 (I): H 9.220 9.220 8.345 0.875 RESID 62 (A): N 125.122 125.122 130.263 -5.141 RESID 62 (A): HA 5.169 5.169 4.820 0.349 RESID 62 (A): C 174.244 174.244 175.594 -1.350 RESID 62 (A): CA 50.801 50.801 50.158 0.643 RESID 62 (A): CB 24.610 24.610 21.851 2.759 RESID 62 (A): H 8.150 8.150 9.065 -0.915 RESID 63 (A): N 118.365 118.365 120.815 -2.450 RESID 63 (A): HA 4.133 4.133 4.845 -0.712 RESID 63 (A): C 175.974 175.974 176.382 -0.408 RESID 63 (A): CA 52.642 52.642 52.068 0.574 RESID 63 (A): CB 21.447 21.447 20.531 0.916 RESID 63 (A): H 7.854 7.854 8.584 -0.730 RESID 64 (N): N 109.697 109.697 116.508 -6.811 RESID 64 (N): HA 4.410 4.410 4.894 -0.484 RESID 64 (N): C 172.472 172.472 175.125 -2.653 RESID 64 (N): CA 52.031 52.031 51.744 0.287 RESID 64 (N): CB 39.882 39.882 39.299 0.583 RESID 64 (N): H 7.219 7.219 8.059 -0.840 RESID 65 (Y): N 122.161 122.161 123.620 -1.459 RESID 65 (Y): HA 3.796 3.796 4.123 -0.327 RESID 65 (Y): C 175.528 175.528 176.940 -1.412 RESID 65 (Y): CA 60.665 60.665 61.403 -0.737 RESID 65 (Y): CB 39.017 39.017 37.879 1.138 RESID 65 (Y): H 9.144 9.144 8.808 0.336 RESID 66 (E): N 119.993 119.993 119.333 0.660 RESID 66 (E): HA 3.550 3.550 4.134 -0.584 RESID 66 (E): C 177.870 177.870 177.995 -0.125 RESID 66 (E): CA 60.267 60.267 59.316 0.951 RESID 66 (E): CB 28.180 28.180 28.665 -0.485 RESID 66 (E): H 8.524 8.524 8.799 -0.275 RESID 67 (Q): N 116.225 116.225 114.371 1.854 RESID 67 (Q): HA 3.968 3.968 4.403 -0.435 RESID 67 (Q): C 175.787 175.787 176.978 -1.191 RESID 67 (Q): CA 58.235 58.235 56.831 1.404 RESID 67 (Q): CB 29.709 29.709 29.453 0.256 RESID 67 (Q): H 7.584 7.584 7.955 -0.371 RESID 68 (L): N 116.389 116.389 120.091 -3.702 RESID 68 (L): HA 4.039 4.039 4.471 -0.432 RESID 68 (L): C 175.857 175.857 178.132 -2.275 RESID 68 (L): CA 55.366 55.366 55.618 -0.252 RESID 68 (L): CB 43.215 43.215 41.745 1.470 RESID 68 (L): H 7.078 7.078 7.948 -0.870 RESID 69 (K): N 120.060 120.060 120.007 0.053 RESID 69 (K): C 172.917 172.917 175.381 -2.464 RESID 69 (K): CA 60.864 60.864 59.587 1.277 RESID 69 (K): CB 30.362 30.362 32.269 -1.907 RESID 69 (K): H 7.033 7.033 7.917 -0.884 RESID 70 (P): HA 4.057 4.057 4.549 -0.492 RESID 70 (P): C 175.731 175.731 176.422 -0.691 RESID 70 (P): CA 64.923 64.923 63.404 1.519 RESID 70 (P): CB 31.155 31.155 32.051 -0.896 RESID 71 (Y): N 113.647 113.647 120.019 -6.372 RESID 71 (Y): HA 3.981 3.981 4.511 -0.530 RESID 71 (Y): C 173.808 173.808 173.849 -0.041 RESID 71 (Y): CA 58.761 58.761 59.151 -0.390 RESID 71 (Y): CB 39.992 39.992 39.778 0.214 RESID 71 (Y): H 7.980 7.980 7.805 0.175 RESID 72 (I): N 111.832 111.832 115.421 -3.589 RESID 72 (I): HA 4.841 4.841 4.232 0.609 RESID 72 (I): C 171.643 171.643 174.486 -2.843 RESID 72 (I): CA 59.436 59.436 59.331 0.105 RESID 72 (I): CB 42.196 42.196 41.590 0.606 RESID 72 (I): H 7.229 7.229 7.212 0.017 RESID 73 (D): N 120.903 120.903 121.969 -1.066 RESID 73 (D): HA 4.941 4.941 4.582 0.359 RESID 73 (D): C 173.021 173.021 176.445 -3.424 RESID 73 (D): CA 52.141 52.141 54.655 -2.514 RESID 73 (D): CB 41.300 41.300 41.472 -0.172 RESID 73 (D): H 8.401 8.401 8.576 -0.175 RESID 74 (D): N 123.004 123.004 119.366 3.638 RESID 74 (D): HA 4.879 4.879 4.653 0.226 RESID 74 (D): C 178.709 178.709 176.511 2.198 RESID 74 (D): CA 52.365 52.365 54.339 -1.974 RESID 74 (D): CB 41.747 41.747 40.569 1.178 RESID 74 (D): H 8.182 8.182 8.606 -0.424 RESID 75 (T): N 113.964 113.964 112.826 1.138 RESID 75 (T): HA 3.906 3.906 4.154 -0.248 RESID 75 (T): C 174.512 174.512 176.167 -1.655 RESID 75 (T): CA 65.218 65.218 64.533 0.685 RESID 75 (T): CB 69.754 69.754 68.899 0.855 RESID 75 (T): H 8.637 8.637 7.824 0.813 RESID 76 (M): N 120.492 120.492 116.675 3.817 RESID 76 (M): HA 4.557 4.557 4.502 0.055 RESID 76 (M): C 174.751 174.751 175.469 -0.718 RESID 76 (M): CA 56.146 56.146 56.664 -0.518 RESID 76 (M): CB 29.031 29.031 32.951 -3.920 RESID 76 (M): H 8.885 8.885 7.834 1.051 RESID 77 (L): N 123.094 123.094 121.957 1.137 RESID 77 (L): HA 4.526 4.526 4.363 0.163 RESID 77 (L): C 176.658 176.658 175.269 1.389 RESID 77 (L): CA 55.023 55.023 54.653 0.370 RESID 77 (L): CB 42.544 42.544 42.459 0.085 RESID 77 (L): H 7.255 7.255 7.457 -0.202 RESID 78 (T): N 115.997 115.997 118.406 -2.409 RESID 78 (T): HA 4.448 4.448 4.492 -0.044 RESID 78 (T): C 174.164 174.164 174.016 0.148 RESID 78 (T): CA 60.000 60.000 60.229 -0.229 RESID 78 (T): CB 71.404 71.404 71.077 0.327 RESID 78 (T): H 9.051 9.051 7.905 1.146 RESID 79 (D): N 122.460 122.460 124.237 -1.777 RESID 79 (D): HA 4.196 4.196 4.291 -0.095 RESID 79 (D): C 177.459 177.459 178.071 -0.612 RESID 79 (D): CA 58.036 58.036 57.721 0.315 RESID 79 (D): CB 39.497 39.497 40.453 -0.956 RESID 79 (D): H 8.851 8.851 8.780 0.071 RESID 80 (V): N 120.745 120.745 119.320 1.425 RESID 80 (V): HA 3.729 3.729 3.796 -0.067 RESID 80 (V): C 177.490 177.490 177.740 -0.250 RESID 80 (V): CA 65.525 65.525 65.713 -0.188 RESID 80 (V): CB 31.835 31.835 31.607 0.228 RESID 80 (V): H 7.901 7.901 7.493 0.408 RESID 81 (Q): N 122.889 122.889 119.607 3.282 RESID 81 (Q): HA 3.883 3.883 4.058 -0.175 RESID 81 (Q): C 178.087 178.087 178.159 -0.072 RESID 81 (Q): CA 58.704 58.704 58.800 -0.096 RESID 81 (Q): CB 28.913 28.913 28.218 0.695 RESID 81 (Q): H 7.496 7.496 8.426 -0.930 RESID 82 (R): N 120.341 120.341 119.037 1.304 RESID 82 (R): HA 3.386 3.386 3.914 -0.528 RESID 82 (R): C 175.551 175.551 178.570 -3.019 RESID 82 (R): CA 60.338 60.338 58.434 1.904 RESID 82 (R): CB 29.903 29.903 29.012 0.891 RESID 82 (R): H 8.353 8.353 7.947 0.406 RESID 83 (E): N 119.915 119.915 119.803 0.112 RESID 83 (E): HA 4.100 4.100 4.036 0.064 RESID 83 (E): C 178.015 178.015 178.975 -0.960 RESID 83 (E): CA 59.418 59.418 59.721 -0.303 RESID 83 (E): CB 29.038 29.038 29.446 -0.408 RESID 83 (E): H 8.048 8.048 8.150 -0.102 RESID 84 (T): N 117.730 117.730 116.471 1.259 RESID 84 (T): HA 3.716 3.716 4.015 -0.299 RESID 84 (T): C 174.492 174.492 176.879 -2.387 RESID 84 (T): CA 66.232 66.232 67.154 -0.922 RESID 84 (T): CB 68.511 68.511 68.754 -0.243 RESID 84 (T): H 7.671 7.671 8.198 -0.527 RESID 85 (I): N 124.588 124.588 122.174 2.414 RESID 85 (I): HA 2.742 2.742 3.778 -1.036 RESID 85 (I): C 175.612 175.612 177.019 -1.407 RESID 85 (I): CA 63.623 63.623 64.774 -1.151 RESID 85 (I): CB 38.017 38.017 38.014 0.003 RESID 85 (I): H 6.983 6.983 8.233 -1.250 RESID 86 (F): N 116.293 116.293 118.786 -2.493 RESID 86 (F): HA 4.204 4.204 4.217 -0.013 RESID 86 (F): C 177.062 177.062 176.623 0.439 RESID 86 (F): CA 59.315 59.315 60.762 -1.447 RESID 86 (F): CB 36.873 36.873 39.635 -2.762 RESID 86 (F): H 8.145 8.145 8.356 -0.211 RESID 87 (S): N 114.633 114.633 112.675 1.958 RESID 87 (S): HA 4.390 4.390 4.299 0.091 RESID 87 (S): C 174.046 174.046 174.367 -0.321 RESID 87 (S): CA 60.671 60.671 59.468 1.203 RESID 87 (S): CB 63.237 63.237 64.167 -0.930 RESID 87 (S): H 7.833 7.833 8.475 -0.642 RESID 88 (R): N 121.555 121.555 120.921 0.634 RESID 88 (R): HA 4.465 4.465 4.219 0.246 RESID 88 (R): C 173.240 173.240 175.259 -2.019 RESID 88 (R): CA 55.084 55.084 54.719 0.365 RESID 88 (R): CB 30.441 30.441 31.706 -1.264 RESID 88 (R): H 7.616 7.616 7.793 -0.177 RESID 89 (W): N 120.876 120.876 123.235 -2.359 RESID 89 (W): HA 5.433 5.433 4.519 0.914 RESID 89 (W): C 173.605 173.605 176.016 -2.411 RESID 89 (W): CA 51.065 51.065 56.233 -5.168 RESID 89 (W): CB 33.355 33.355 28.471 4.884 RESID 89 (W): H 7.608 7.608 8.263 -0.655 RESID 90 (P): HA 4.485 4.485 4.419 0.066 RESID 90 (P): C 175.311 175.311 176.562 -1.251 RESID 90 (P): CA 61.694 61.694 64.157 -2.463 RESID 90 (P): CB 34.413 34.413 32.695 1.718 RESID 91 (G): N 114.281 114.281 107.170 7.111 RESID 91 (G): C 171.114 171.114 173.164 -2.050 RESID 91 (G): CA 46.487 46.487 44.485 2.002 RESID 91 (G): H 9.473 9.473 8.082 1.391 RESID 92 (P): HA 4.527 4.527 4.262 0.265 RESID 92 (P): C 173.803 173.803 177.195 -3.392 RESID 92 (P): CA 63.037 63.037 64.076 -1.038 RESID 92 (P): CB 29.092 29.092 32.159 -3.067 RESID 93 (V): N 125.784 125.784 116.030 9.754 RESID 93 (V): HA 4.258 4.258 3.821 0.437 RESID 93 (V): C 171.889 171.889 175.411 -3.522 RESID 93 (V): CA 62.170 62.170 61.135 1.036 RESID 93 (V): CB 34.234 34.234 33.070 1.164 RESID 93 (V): H 8.807 8.807 7.447 1.360 RESID 94 (T): N 129.210 129.210 122.825 6.385 RESID 94 (T): HA 4.978 4.978 4.310 0.668 RESID 94 (T): C 171.973 171.973 173.160 -1.187 RESID 94 (T): CA 60.880 60.880 63.219 -2.339 RESID 94 (T): CB 69.782 69.782 69.808 -0.026 RESID 94 (T): H 8.902 8.902 8.440 0.462 RESID 95 (F): N 125.763 125.763 123.754 2.009 RESID 95 (F): HA 5.570 5.570 4.872 0.698 RESID 95 (F): C 174.118 174.118 174.510 -0.392 RESID 95 (F): CA 56.558 56.558 56.462 0.096 RESID 95 (F): CB 44.415 44.415 42.587 1.828 RESID 95 (F): H 9.750 9.750 8.193 1.557 RESID 96 (V): N 122.662 122.662 122.259 0.403 RESID 96 (V): HA 4.527 4.527 4.399 0.128 RESID 96 (V): C 174.794 174.794 175.335 -0.541 RESID 96 (V): CA 62.134 62.134 61.418 0.716 RESID 96 (V): CB 32.127 32.127 30.219 1.908 RESID 96 (V): H 8.896 8.896 8.347 0.549 RESID 97 (F): N 132.248 132.248 128.605 3.643 RESID 97 (F): HA 4.857 4.857 4.867 -0.010 RESID 97 (F): C 171.456 171.456 174.292 -2.836 RESID 97 (F): CA 55.502 55.502 55.932 -0.430 RESID 97 (F): CB 42.120 42.120 39.615 2.505 RESID 97 (F): H 9.319 9.319 8.468 0.851 RESID 98 (P): HA 3.884 3.884 4.816 -0.932 RESID 98 (P): C 172.793 172.793 175.526 -2.733 RESID 98 (P): CA 63.497 63.497 62.428 1.069 RESID 98 (P): CB 32.208 32.208 32.192 0.016 RESID 99 (A): N 126.126 126.126 124.609 1.517 RESID 99 (A): HA 5.181 5.181 4.874 0.307 RESID 99 (A): C 173.850 173.850 175.183 -1.333 RESID 99 (A): CA 48.477 48.477 48.523 -0.045 RESID 99 (A): CB 20.123 20.123 19.802 0.321 RESID 99 (A): H 8.243 8.243 8.391 -0.148 RESID 100 (P): C 175.808 175.808 176.353 -0.545 RESID 100 (P): CA 61.719 61.719 62.890 -1.171 RESID 100 (P): CB 33.022 33.022 32.653 0.369 RESID 101 (A): N 123.863 123.863 120.619 3.244 RESID 101 (A): HA 4.009 4.009 4.080 -0.071 RESID 101 (A): C 176.502 176.502 178.021 -1.519 RESID 101 (A): CA 54.332 54.332 53.833 0.499 RESID 101 (A): CB 18.247 18.247 18.983 -0.736 RESID 101 (A): H 8.817 8.817 8.210 0.607 RESID 102 (T): N 135.451 135.451 109.738 25.713 RESID 102 (T): HA 3.883 3.883 4.106 -0.223 RESID 102 (T): C 174.834 174.834 175.137 -0.303 RESID 102 (T): CA 61.910 61.910 62.641 -0.731 RESID 102 (T): CB 68.732 68.732 68.513 0.219 RESID 102 (T): H 6.937 6.937 7.735 -0.798 RESID 103 (T): N 125.315 125.315 115.876 9.439 RESID 103 (T): HA 4.283 4.283 4.295 -0.012 RESID 103 (T): C 170.368 170.368 172.782 -2.414 RESID 103 (T): CA 62.058 62.058 59.591 2.467 RESID 103 (T): CB 68.276 68.276 68.493 -0.217 RESID 103 (T): H 7.700 7.700 7.344 0.356 RESID 104 (P): C 176.665 176.665 175.495 1.170 RESID 104 (P): CA 62.856 62.856 63.106 -0.251 RESID 104 (P): CB 30.340 30.340 31.377 -1.037 RESID 105 (R): N 123.437 123.437 113.809 9.628 RESID 105 (R): HA 4.698 4.698 4.227 0.471 RESID 105 (R): C 177.178 177.178 175.940 1.238 RESID 105 (R): CA 55.813 55.813 57.047 -1.234 RESID 105 (R): CB 30.248 30.248 30.623 -0.375 RESID 105 (R): H 8.871 8.871 7.521 1.350 RESID 106 (W): N 115.137 115.137 119.124 -3.987 RESID 106 (W): HA 4.473 4.473 4.683 -0.210 RESID 106 (W): C 173.869 173.869 176.298 -2.429 RESID 106 (W): CA 58.917 58.917 57.829 1.088 RESID 106 (W): CB 25.124 25.124 28.499 -3.375 RESID 106 (W): H 6.556 6.556 7.166 -0.610 RESID 107 (L): N 119.252 119.252 114.615 4.637 RESID 107 (L): HA 4.663 4.663 4.641 0.022 RESID 107 (L): C 175.213 175.213 176.146 -0.933 RESID 107 (L): CA 53.023 53.023 56.423 -3.400 RESID 107 (L): CB 45.941 45.941 41.922 4.019 RESID 107 (L): H 7.048 7.048 7.277 -0.229 RESID 108 (T): N 106.849 106.849 111.462 -4.613 RESID 108 (T): HA 4.240 4.240 4.698 -0.458 RESID 108 (T): C 178.353 178.353 175.282 3.071 RESID 108 (T): CA 63.325 63.325 63.036 0.289 RESID 108 (T): CB 69.149 69.149 71.744 -2.595 RESID 108 (T): H 7.240 7.240 7.257 -0.017 RESID 109 (G): N 113.488 113.488 110.612 2.876 RESID 109 (G): C 174.689 174.689 174.980 -0.291 RESID 109 (G): CA 46.182 46.182 47.192 -1.010 RESID 109 (G): H 8.415 8.415 8.300 0.115 RESID 110 (R): N 124.617 124.617 119.294 5.323 RESID 110 (R): HA 4.258 4.258 4.533 -0.275 RESID 110 (R): C 173.194 173.194 176.269 -3.075 RESID 110 (R): CA 56.244 56.244 56.722 -0.478 RESID 110 (R): CB 29.134 29.134 31.638 -2.504 RESID 110 (R): H 8.609 8.609 7.902 0.707 RESID 111 (F): N 122.359 122.359 115.858 6.501 RESID 111 (F): HA 4.569 4.569 4.730 -0.161 RESID 111 (F): C 173.290 173.290 174.276 -0.986 RESID 111 (F): CA 57.377 57.377 56.349 1.028 RESID 111 (F): CB 40.943 40.943 41.378 -0.435 RESID 111 (F): H 7.214 7.214 7.791 -0.577 RESID 112 (D): N 123.218 123.218 122.398 0.820 RESID 112 (D): HA 5.128 5.128 4.491 0.637 RESID 112 (D): C 173.995 173.995 174.727 -0.732 RESID 112 (D): CA 52.968 52.968 54.150 -1.182 RESID 112 (D): CB 39.898 39.898 38.323 1.575 RESID 112 (D): H 8.633 8.633 6.300 2.333 RESID 113 (S): N 113.789 113.789 113.576 0.213 RESID 113 (S): HA 5.201 5.201 5.474 -0.273 RESID 113 (S): C 170.482 170.482 172.700 -2.218 RESID 113 (S): CA 56.655 56.655 57.168 -0.513 RESID 113 (S): CB 66.545 66.545 66.251 0.294 RESID 113 (S): H 7.334 7.334 8.020 -0.686 RESID 114 (L): N 123.585 123.585 114.405 9.180 RESID 114 (L): HA 4.607 4.607 4.832 -0.225 RESID 114 (L): C 172.006 172.006 175.336 -3.330 RESID 114 (L): CA 54.393 54.393 54.879 -0.486 RESID 114 (L): CB 47.897 47.897 44.796 3.101 RESID 114 (L): H 9.596 9.596 8.680 0.916 RESID 115 (A): N 134.098 134.098 125.102 8.996 RESID 115 (A): HA 5.040 5.040 4.447 0.593 RESID 115 (A): C 174.244 174.244 176.116 -1.872 RESID 115 (A): CA 50.771 50.771 52.621 -1.851 RESID 115 (A): CB 20.440 20.440 18.505 1.935 RESID 115 (A): H 8.710 8.710 8.775 -0.065 RESID 116 (V): N 114.917 114.917 124.889 -9.972 RESID 116 (V): HA 5.804 5.804 5.145 0.659 RESID 116 (V): C 173.384 173.384 173.633 -0.249 RESID 116 (V): CA 58.466 58.466 59.620 -1.154 RESID 116 (V): CB 35.919 35.919 36.681 -0.762 RESID 116 (V): H 9.200 9.200 8.483 0.717 RESID 117 (R): N 123.415 123.415 121.569 1.846 RESID 117 (R): HA 4.957 4.957 4.884 0.073 RESID 117 (R): C 171.643 171.643 173.640 -1.997 RESID 117 (R): CA 57.332 57.332 55.054 2.278 RESID 117 (R): CB 37.434 37.434 32.719 4.715 RESID 117 (R): H 8.914 8.914 8.947 -0.033 RESID 118 (V): HA 3.768 3.768 5.220 -1.452 RESID 118 (V): C 172.451 172.451 175.734 -3.283 RESID 118 (V): CA 60.850 60.850 60.868 -0.019 RESID 118 (V): CB 30.634 30.634 34.200 -3.566 RESID 119 (T): N 119.817 119.817 120.098 -0.281 RESID 119 (T): HA 4.445 4.445 4.683 -0.238 RESID 119 (T): C 169.695 169.695 173.012 -3.317 RESID 119 (T): CA 60.303 60.303 60.493 -0.190 RESID 119 (T): CB 69.547 69.547 71.038 -1.491 RESID 119 (T): H 7.220 7.220 8.786 -1.566 RESID 120 (D): N 123.103 123.103 124.603 -1.500 RESID 120 (D): HA 4.430 4.430 4.905 -0.475 RESID 120 (D): C 176.222 176.222 174.572 1.650 RESID 120 (D): CA 51.852 51.852 54.153 -2.301 RESID 120 (D): CB 41.222 41.222 40.491 0.731 RESID 120 (D): H 8.543 8.543 8.706 -0.163 RESID 121 (H): N 130.229 130.229 119.912 10.317 RESID 121 (H): C 173.663 173.663 173.241 0.422 RESID 121 (H): CA 56.695 56.695 56.581 0.113 RESID 121 (H): CB 31.574 31.574 30.062 1.512 RESID 121 (H): H 8.748 8.748 8.679 0.069 RESID 122 (P): HA 3.819 3.819 4.508 -0.689 RESID 122 (P): C 173.058 173.058 177.263 -4.205 RESID 122 (P): CA 65.226 65.226 61.553 3.673 RESID 122 (P): CB 32.133 32.133 32.925 -0.792 RESID 123 (L): N 123.630 123.630 120.155 3.475 RESID 123 (L): HA 4.275 4.275 4.196 0.079 RESID 123 (L): C 176.924 176.924 178.199 -1.275 RESID 123 (L): CA 57.006 57.006 55.688 1.318 RESID 123 (L): CB 42.237 42.237 41.881 0.356 RESID 123 (L): H 8.740 8.740 8.363 0.377 RESID 124 (V): N 121.948 121.948 118.589 3.359 RESID 124 (V): HA 3.185 3.185 3.726 -0.541 RESID 124 (V): C 176.687 176.687 177.718 -1.031 RESID 124 (V): CA 66.715 66.715 65.961 0.754 RESID 124 (V): CB 31.223 31.223 31.070 0.153 RESID 124 (V): H 7.485 7.485 7.813 -0.328 RESID 125 (V): N 120.958 120.958 118.417 2.541 RESID 125 (V): HA 3.130 3.130 3.640 -0.510 RESID 125 (V): C 175.870 175.870 177.318 -1.448 RESID 125 (V): CA 67.653 67.653 66.781 0.872 RESID 125 (V): CB 31.800 31.800 30.276 1.524 RESID 125 (V): H 8.539 8.539 7.395 1.144 RESID 126 (A): N 121.912 121.912 122.059 -0.147 RESID 126 (A): HA 3.986 3.986 3.928 0.058 RESID 126 (A): C 179.476 179.476 179.765 -0.289 RESID 126 (A): CA 55.299 55.299 55.002 0.297 RESID 126 (A): CB 18.011 18.011 18.068 -0.057 RESID 126 (A): H 7.445 7.445 8.217 -0.772 RESID 127 (L): N 123.493 123.493 119.116 4.377 RESID 127 (L): HA 3.956 3.956 4.185 -0.229 RESID 127 (L): C 176.544 176.544 178.586 -2.042 RESID 127 (L): CA 58.538 58.538 57.646 0.892 RESID 127 (L): CB 42.361 42.361 41.940 0.421 RESID 127 (L): H 8.669 8.669 7.749 0.920 RESID 128 (C): N 118.765 118.765 118.504 0.261 RESID 128 (C): HA 4.196 4.196 4.428 -0.232 RESID 128 (C): C 177.798 177.798 177.516 0.282 RESID 128 (C): CA 65.208 65.208 62.085 3.123 RESID 128 (C): CB 26.945 26.945 26.556 0.389 RESID 128 (C): H 9.001 9.001 8.846 0.155 RESID 129 (Q): N 122.609 122.609 120.818 1.791 RESID 129 (Q): HA 3.804 3.804 3.986 -0.182 RESID 129 (Q): C 176.678 176.678 178.058 -1.380 RESID 129 (Q): CA 59.381 59.381 58.669 0.712 RESID 129 (Q): CB 28.109 28.109 27.326 0.783 RESID 129 (Q): H 8.853 8.853 8.961 -0.108 RESID 130 (A): N 122.827 122.827 122.473 0.354 RESID 130 (A): HA 4.057 4.057 4.086 -0.029 RESID 130 (A): C 177.984 177.984 179.667 -1.683 RESID 130 (A): CA 54.528 54.528 54.520 0.008 RESID 130 (A): CB 18.767 18.767 18.104 0.663 RESID 130 (A): H 7.779 7.779 7.713 0.066 RESID 131 (Y): N 120.835 120.835 119.271 1.564 RESID 131 (Y): HA 4.449 4.449 4.191 0.258 RESID 131 (Y): C 175.445 175.445 176.708 -1.263 RESID 131 (Y): CA 57.732 57.732 59.894 -2.162 RESID 131 (Y): CB 39.526 39.526 39.011 0.515 RESID 131 (Y): H 8.961 8.961 7.906 1.055 RESID 132 (G): N 105.241 105.241 105.044 0.197 RESID 132 (G): C 171.502 171.502 174.028 -2.526 RESID 132 (G): CA 44.783 44.783 45.312 -0.529 RESID 132 (G): H 8.031 8.031 8.005 0.026 RESID 133 (K): N 120.840 120.840 118.657 2.183 RESID 133 (K): HA 4.594 4.594 4.778 -0.184 RESID 133 (K): C 169.249 169.249 174.033 -4.784 RESID 133 (K): CA 54.472 54.472 53.156 1.316 RESID 133 (K): CB 33.454 33.454 35.029 -1.575 RESID 133 (K): H 7.577 7.577 7.564 0.013 RESID 134 (P): HA 4.733 4.733 4.301 0.432 RESID 134 (P): C 171.449 171.449 175.621 -4.172 RESID 134 (P): CA 62.111 62.111 63.582 -1.471 RESID 134 (P): CB 33.825 33.825 32.308 1.517 RESID 135 (L): N 113.273 113.273 119.934 -6.661 RESID 135 (L): HA 4.799 4.799 5.027 -0.228 RESID 135 (L): C 177.456 177.456 175.461 1.995 RESID 135 (L): CA 52.729 52.729 53.481 -0.752 RESID 135 (L): CB 45.694 45.694 46.328 -0.633 RESID 135 (L): H 8.047 8.047 8.345 -0.298 RESID 136 (V): N 121.108 121.108 122.972 -1.864 RESID 136 (V): HA 4.373 4.373 4.074 0.299 RESID 136 (V): C 174.541 174.541 174.397 0.144 RESID 136 (V): CA 63.623 63.623 62.465 1.158 RESID 136 (V): CB 32.755 32.755 32.679 0.076 RESID 136 (V): H 7.445 7.445 8.229 -0.784 RESID 137 (S): N 122.661 122.661 120.737 1.924 RESID 137 (S): HA 4.884 4.884 5.101 -0.217 RESID 137 (S): C 172.078 172.078 173.624 -1.546 RESID 137 (S): CA 58.578 58.578 56.110 2.468 RESID 137 (S): CB 66.225 66.225 64.941 1.284 RESID 137 (S): H 8.949 8.949 8.825 0.124 RESID 138 (T): N 123.977 123.977 122.549 1.428 RESID 138 (T): HA 4.732 4.732 4.712 0.020 RESID 138 (T): C 171.239 171.239 173.981 -2.742 RESID 138 (T): CA 59.571 59.571 60.605 -1.034 RESID 138 (T): CB 69.570 69.570 71.525 -1.955 RESID 138 (T): H 8.361 8.361 9.037 -0.676 RESID 139 (S): HA 4.097 4.097 4.400 -0.303 RESID 139 (S): C 174.145 174.145 174.936 -0.791 RESID 139 (S): CA 60.310 60.310 58.665 1.645 RESID 139 (S): CB 63.580 63.580 63.831 -0.251 RESID 140 (A): N 127.002 127.002 126.248 0.754 RESID 140 (A): HA 4.292 4.292 4.160 0.132 RESID 140 (A): C 171.873 171.873 177.913 -6.040 RESID 140 (A): CA 51.170 51.170 53.686 -2.516 RESID 140 (A): CB 17.031 17.031 19.357 -2.326 RESID 140 (A): H 8.890 8.890 8.809 0.081 RESID 141 (N): N 122.123 122.123 115.855 6.268 RESID 141 (N): HA 4.977 4.977 4.472 0.505 RESID 141 (N): C 173.216 173.216 174.289 -1.073 RESID 141 (N): CA 53.779 53.779 52.980 0.799 RESID 141 (N): CB 40.556 40.556 39.077 1.479 RESID 141 (N): H 7.493 7.493 7.831 -0.338 RESID 142 (L): N 123.208 123.208 120.215 2.993 RESID 142 (L): HA 4.275 4.275 4.598 -0.323 RESID 142 (L): C 176.482 176.482 177.525 -1.043 RESID 142 (L): CA 53.429 53.429 53.941 -0.511 RESID 142 (L): CB 41.651 41.651 45.465 -3.814 RESID 142 (L): H 8.213 8.213 8.070 0.143 RESID 143 (S): N 117.319 117.319 114.830 2.489 RESID 143 (S): HA 3.992 3.992 4.340 -0.348 RESID 143 (S): C 175.186 175.186 175.533 -0.347 RESID 143 (S): CA 60.151 60.151 60.710 -0.559 RESID 143 (S): CB 62.682 62.682 63.346 -0.664 RESID 143 (S): H 8.935 8.935 8.414 0.521 RESID 144 (G): N 116.524 116.524 106.792 9.732 RESID 144 (G): C 172.244 172.244 173.109 -0.865 RESID 144 (G): CA 45.389 45.389 45.022 0.367 RESID 144 (G): H 8.898 8.898 8.201 0.697 RESID 145 (L): N 124.304 124.304 123.229 1.075 RESID 145 (L): HA 4.782 4.782 4.792 -0.010 RESID 145 (L): C 172.917 172.917 174.958 -2.041 RESID 145 (L): CA 52.557 52.557 52.359 0.198 RESID 145 (L): CB 40.319 40.319 42.724 -2.405 RESID 145 (L): H 7.930 7.930 7.681 0.249 RESID 147 (P): C 175.700 175.700 175.944 -0.244 RESID 147 (P): CA 62.617 62.617 62.546 0.071 RESID 147 (P): CB 32.576 32.576 33.142 -0.566 RESID 148 (C): N 122.919 122.919 122.457 0.462 RESID 148 (C): HA 4.473 4.473 4.459 0.014 RESID 148 (C): C 174.213 174.213 175.711 -1.498 RESID 148 (C): CA 60.338 60.338 58.677 1.661 RESID 148 (C): CB 31.176 31.176 26.381 4.795 RESID 148 (C): H 8.380 8.380 8.380 0.000 RESID 149 (R): N 123.553 123.553 123.072 0.481 RESID 149 (R): HA 4.468 4.468 3.864 0.604 RESID 149 (R): C 173.394 173.394 174.653 -1.259 RESID 149 (R): CA 57.222 57.222 58.131 -0.909 RESID 149 (R): CB 32.420 32.420 30.205 2.215 RESID 149 (R): H 9.767 9.767 8.085 1.682 RESID 150 (T): N 108.055 108.055 106.715 1.340 RESID 150 (T): HA 4.905 4.905 3.666 1.239 RESID 150 (T): C 172.896 172.896 174.948 -2.052 RESID 150 (T): CA 58.419 58.419 59.044 -0.625 RESID 150 (T): CB 73.440 73.440 72.302 1.138 RESID 150 (T): H 7.056 7.056 7.030 0.026 RESID 151 (V): N 122.603 122.603 118.467 4.136 RESID 151 (V): C 175.607 175.607 176.812 -1.205 RESID 151 (V): CA 66.251 66.251 64.853 1.399 RESID 151 (V): CB 31.676 31.676 30.697 0.979 RESID 151 (V): H 8.697 8.697 8.781 -0.084 RESID 152 (D): N 120.304 120.304 119.345 0.959 RESID 152 (D): HA 4.208 4.208 4.333 -0.125 RESID 152 (D): C 178.056 178.056 178.130 -0.074 RESID 152 (D): CA 57.609 57.609 57.401 0.208 RESID 152 (D): CB 40.096 40.096 40.162 -0.066 RESID 152 (D): H 8.060 8.060 8.125 -0.065 RESID 153 (E): N 122.287 122.287 121.139 1.148 RESID 153 (E): HA 3.974 3.974 4.053 -0.079 RESID 153 (E): C 177.497 177.497 178.088 -0.591 RESID 153 (E): CA 59.610 59.610 58.839 0.771 RESID 153 (E): CB 29.286 29.286 29.627 -0.341 RESID 153 (E): H 7.752 7.752 8.130 -0.378 RESID 154 (V): N 121.854 121.854 120.366 1.488 RESID 154 (V): HA 3.917 3.917 3.649 0.268 RESID 154 (V): C 176.989 176.989 177.719 -0.730 RESID 154 (V): CA 66.407 66.407 65.773 0.634 RESID 154 (V): CB 30.880 30.880 31.703 -0.824 RESID 154 (V): H 7.534 7.534 7.810 -0.276 RESID 155 (R): N 120.258 120.258 119.915 0.343 RESID 155 (R): HA 3.806 3.806 4.330 -0.524 RESID 155 (R): C 177.648 177.648 178.480 -0.832 RESID 155 (R): CA 58.904 58.904 59.060 -0.156 RESID 155 (R): CB 29.825 29.825 29.744 0.081 RESID 155 (R): H 8.180 8.180 7.913 0.267 RESID 156 (A): N 123.373 123.373 121.590 1.783 RESID 156 (A): HA 3.998 3.998 4.163 -0.165 RESID 156 (A): C 177.874 177.874 179.573 -1.699 RESID 156 (A): CA 54.785 54.785 54.134 0.651 RESID 156 (A): CB 18.125 18.125 18.296 -0.171 RESID 156 (A): H 7.762 7.762 8.043 -0.281 RESID 157 (Q): N 117.053 117.053 116.561 0.492 RESID 157 (Q): HA 3.898 3.898 4.271 -0.373 RESID 157 (Q): C 175.684 175.684 176.687 -1.003 RESID 157 (Q): CA 59.242 59.242 58.075 1.167 RESID 157 (Q): CB 30.256 30.256 29.907 0.349 RESID 157 (Q): H 7.542 7.542 8.199 -0.657 RESID 158 (F): N 115.624 115.624 116.548 -0.924 RESID 158 (F): HA 4.007 4.007 4.755 -0.748 RESID 158 (F): C 174.990 174.990 175.085 -0.095 RESID 158 (F): CA 58.835 58.835 58.611 0.224 RESID 158 (F): CB 38.720 38.720 41.384 -2.664 RESID 158 (F): H 8.819 8.819 8.409 0.410 RESID 159 (G): N 111.409 111.409 108.110 3.299 RESID 159 (G): C 173.290 173.290 174.472 -1.182 RESID 159 (G): CA 44.494 44.494 44.814 -0.320 RESID 159 (G): H 7.449 7.449 7.673 -0.224 RESID 160 (A): N 124.308 124.308 123.477 0.831 RESID 160 (A): HA 3.801 3.801 4.320 -0.519 RESID 160 (A): C 177.072 177.072 177.862 -0.790 RESID 160 (A): CA 55.117 55.117 53.799 1.318 RESID 160 (A): CB 18.583 18.583 18.958 -0.375 RESID 160 (A): H 8.404 8.404 7.657 0.747 RESID 161 (A): N 119.400 119.400 117.783 1.617 RESID 161 (A): HA 4.386 4.386 4.068 0.318 RESID 161 (A): C 176.067 176.067 176.424 -0.357 RESID 161 (A): CA 51.133 51.133 52.675 -1.542 RESID 161 (A): CB 18.726 18.726 18.060 0.666 RESID 161 (A): H 8.386 8.386 8.446 -0.060 RESID 162 (F): N 127.462 127.462 115.299 12.163 RESID 162 (F): HA 4.360 4.360 4.690 -0.330 RESID 162 (F): C 172.700 172.700 173.986 -1.286 RESID 162 (F): CA 57.939 57.939 58.942 -1.003 RESID 162 (F): CB 40.230 40.230 38.585 1.645 RESID 162 (F): H 7.581 7.581 7.893 -0.312 RESID 163 (P): HA 4.335 4.335 4.016 0.319 RESID 163 (P): C 173.089 173.089 174.990 -1.901 RESID 163 (P): CA 63.211 63.211 62.898 0.313 RESID 163 (P): CB 31.047 31.047 29.424 1.623 RESID 164 (V): N 124.556 124.556 112.073 12.483 RESID 164 (V): HA 4.954 4.954 4.376 0.578 RESID 164 (V): C 173.228 173.228 174.252 -1.024 RESID 164 (V): CA 58.672 58.672 59.550 -0.877 RESID 164 (V): CB 35.060 35.060 35.329 -0.269 RESID 164 (V): H 8.047 8.047 7.259 0.788 RESID 165 (V): N 132.621 132.621 118.602 14.019 RESID 165 (V): HA 4.383 4.383 4.536 -0.153 RESID 165 (V): C 171.674 171.674 174.306 -2.632 RESID 165 (V): CA 59.631 59.631 59.586 0.045 RESID 165 (V): CB 32.569 32.569 30.688 1.881 RESID 165 (V): H 8.854 8.854 8.341 0.513 RESID 166 (P): HA 4.116 4.116 4.278 -0.162 RESID 166 (P): C 174.005 174.005 176.603 -2.598 RESID 166 (P): CA 62.670 62.670 63.947 -1.278 RESID 166 (P): CB 32.127 32.127 32.228 -0.102 RESID 167 (G): N 106.326 106.326 109.750 -3.424 RESID 167 (G): C 170.058 170.058 172.205 -2.147 RESID 167 (G): CA 44.270 44.270 45.200 -0.930 RESID 167 (G): H 7.099 7.099 8.171 -1.072 RESID 168 (E): N 119.375 119.375 118.510 0.865 RESID 168 (E): HA 4.939 4.939 4.826 0.113 RESID 168 (E): C 176.492 176.492 174.403 2.089 RESID 168 (E): CA 54.669 54.669 56.212 -1.543 RESID 168 (E): CB 32.544 32.544 32.185 0.359 RESID 168 (E): H 8.534 8.534 8.444 0.090 RESID 169 (T): N 113.112 113.112 118.075 -4.963 RESID 169 (T): HA 4.436 4.436 4.523 -0.087 RESID 169 (T): C 173.498 173.498 175.589 -2.091 RESID 169 (T): CA 61.481 61.481 61.126 0.355 RESID 169 (T): CB 70.152 70.152 69.955 0.197 RESID 169 (T): H 8.724 8.724 8.253 0.471 RESID 170 (G): N 108.019 108.019 110.558 -2.539 RESID 170 (G): C 173.724 173.724 174.933 -1.209 RESID 170 (G): CA 46.089 46.089 45.575 0.514 RESID 170 (G): H 8.407 8.407 8.411 -0.004 RESID 171 (G): N 108.426 108.426 107.860 0.566 RESID 171 (G): C 173.321 173.321 175.504 -2.183 RESID 171 (G): CA 45.900 45.900 45.230 0.671 RESID 171 (G): H 7.918 7.918 8.461 -0.543 RESID 172 (R): N 121.603 121.603 118.532 3.071 RESID 172 (R): HA 4.282 4.282 4.069 0.213 RESID 172 (R): C 175.010 175.010 177.557 -2.547 RESID 172 (R): CA 56.194 56.194 57.450 -1.256 RESID 172 (R): CB 30.604 30.604 29.349 1.255 RESID 172 (R): H 8.005 8.005 8.189 -0.184 RESID 173 (L): N 123.359 123.359 119.963 3.396 RESID 173 (L): HA 4.197 4.197 4.109 0.088 RESID 173 (L): C 175.601 175.601 176.527 -0.926 RESID 173 (L): CA 56.128 56.128 55.558 0.570 RESID 173 (L): CB 42.844 42.844 41.694 1.150 RESID 173 (L): H 8.458 8.458 7.684 0.774 RESID 174 (N): N 118.703 118.703 114.287 4.416 RESID 174 (N): HA 5.082 5.082 4.478 0.604 RESID 174 (N): C 170.928 170.928 173.830 -2.902 RESID 174 (N): CA 51.065 51.065 52.964 -1.899 RESID 174 (N): CB 39.723 39.723 38.623 1.101 RESID 174 (N): H 7.920 7.920 8.477 -0.557 RESID 175 (P): HA 5.107 5.107 4.357 0.750 RESID 175 (P): C 174.798 174.798 176.461 -1.663 RESID 175 (P): CA 62.540 62.540 64.118 -1.577 RESID 175 (P): CB 32.325 32.325 32.107 0.218 RESID 176 (S): N 119.226 119.226 111.602 7.624 RESID 176 (S): HA 4.107 4.107 4.420 -0.313 RESID 176 (S): C 173.269 173.269 173.989 -0.720 RESID 176 (S): CA 59.755 59.755 58.140 1.615 RESID 176 (S): CB 64.075 64.075 64.177 -0.102 RESID 176 (S): H 8.429 8.429 7.600 0.829 RESID 177 (E): N 127.233 127.233 122.474 4.759 RESID 177 (E): HA 4.527 4.527 4.384 0.143 RESID 177 (E): C 172.752 172.752 175.516 -2.764 RESID 177 (E): CA 56.133 56.133 57.840 -1.707 RESID 177 (E): CB 31.251 31.251 30.762 0.489 RESID 177 (E): H 8.075 8.075 8.518 -0.443 RESID 178 (I): N 124.536 124.536 113.479 11.057 RESID 178 (I): HA 4.773 4.773 4.915 -0.142 RESID 178 (I): C 174.097 174.097 175.008 -0.911 RESID 178 (I): CA 60.257 60.257 59.552 0.705 RESID 178 (I): CB 39.202 39.202 40.315 -1.113 RESID 178 (I): H 8.388 8.388 7.432 0.956 RESID 179 (R): N 127.001 127.001 123.267 3.734 RESID 179 (R): HA 4.888 4.888 4.589 0.299 RESID 179 (R): C 173.066 173.066 174.187 -1.121 RESID 179 (R): CA 53.857 53.857 54.037 -0.180 RESID 179 (R): CB 35.040 35.040 34.865 0.175 RESID 179 (R): H 8.859 8.859 8.391 0.468 RESID 180 (D): N 123.986 123.986 120.974 3.012 RESID 180 (D): HA 4.450 4.450 4.789 -0.339 RESID 180 (D): C 176.171 176.171 176.665 -0.494 RESID 180 (D): CA 54.502 54.502 54.336 0.166 RESID 180 (D): CB 43.459 43.459 40.602 2.857 RESID 180 (D): H 8.727 8.727 8.804 -0.077 RESID 181 (A): N 130.994 130.994 127.920 3.074 RESID 181 (A): HA 3.517 3.517 3.964 -0.447 RESID 181 (A): C 175.373 175.373 178.161 -2.788 RESID 181 (A): CA 55.196 55.196 54.159 1.037 RESID 181 (A): CB 18.266 18.266 18.066 0.200 RESID 181 (A): H 8.741 8.741 8.457 0.284 RESID 182 (L): N 114.377 114.377 117.485 -3.108 RESID 182 (L): HA 4.019 4.019 4.149 -0.130 RESID 182 (L): C 178.118 178.118 178.630 -0.512 RESID 182 (L): CA 56.586 56.586 57.146 -0.560 RESID 182 (L): CB 41.092 41.092 41.155 -0.063 RESID 182 (L): H 8.324 8.324 7.896 0.428 RESID 183 (T): N 107.179 107.179 110.696 -3.517 RESID 183 (T): HA 4.397 4.397 4.383 0.014 RESID 183 (T): C 175.103 175.103 176.272 -1.169 RESID 183 (T): CA 61.290 61.290 62.476 -1.186 RESID 183 (T): CB 71.039 71.039 71.415 -0.376 RESID 183 (T): H 7.582 7.582 7.686 -0.104 RESID 184 (G): N 112.846 112.846 112.581 0.265 RESID 184 (G): C 172.192 172.192 174.607 -2.415 RESID 184 (G): CA 45.794 45.794 45.762 0.032 RESID 184 (G): H 8.382 8.382 8.515 -0.133 RESID 185 (E): N 122.081 122.081 119.099 2.982 RESID 185 (E): HA 4.180 4.180 4.260 -0.080 RESID 185 (E): C 174.503 174.503 176.952 -2.449 RESID 185 (E): CA 55.488 55.488 56.080 -0.592 RESID 185 (E): CB 31.102 31.102 30.332 0.770 RESID 185 (E): H 7.937 7.937 7.699 0.238 RESID 186 (L): N 122.997 122.997 116.558 6.439 RESID 186 (L): HA 4.271 4.271 4.642 -0.371 RESID 186 (L): C 175.746 175.746 176.410 -0.664 RESID 186 (L): CA 56.077 56.077 55.027 1.050 RESID 186 (L): CB 41.827 41.827 42.586 -0.759 RESID 186 (L): H 8.615 8.615 7.972 0.643 RESID 187 (F): N 127.401 127.401 121.951 5.450 RESID 187 (F): HA 4.390 4.390 4.797 -0.407 RESID 187 (F): C 173.366 173.366 174.726 -1.360 RESID 187 (F): CA 57.746 57.746 56.876 0.870 RESID 187 (F): CB 40.835 40.835 39.392 1.442 RESID 187 (F): H 8.798 8.798 8.677 0.121 RESID 188 (R): N 127.470 127.470 126.092 1.378 RESID 188 (R): HA 4.174 4.174 4.334 -0.160 RESID 188 (R): C 173.290 173.290 175.845 -2.555 RESID 188 (R): CA 55.338 55.338 56.489 -1.151 RESID 188 (R): CB 31.080 31.080 30.828 0.252 RESID 188 (R): H 8.019 8.019 8.361 -0.342 RESID 189 (Q): N 124.578 124.578 122.329 2.249 RESID 189 (Q): HA 4.071 4.071 4.221 -0.150 RESID 189 (Q): C 173.819 173.819 174.703 -0.884 RESID 189 (Q): CA 55.784 55.784 55.758 0.026 RESID 189 (Q): CB 29.808 29.808 29.548 0.260 RESID 189 (Q): H 8.174 8.174 8.681 -0.507 N HA C CA CB H RESID 4 (N): 0.022 0.180 -3.102 -1.762 -0.003 -0.340 RESID 5 (L): 2.869 -0.077 -2.087 -1.549 0.788 -0.036 RESID 6 (Q): 3.614 -0.027 -2.868 -1.122 0.965 -0.139 RESID 7 (R): 2.706 0.055 -1.486 -0.926 -0.321 -0.077 RESID 8 (D): 2.690 -0.120 -1.891 -1.245 -0.033 0.038 RESID 9 (A): 3.230 0.165 -0.129 -0.525 0.167 0.252 RESID 10 (I): 2.513 -0.114 -2.447 -0.545 -0.485 -0.097 RESID 11 (A): 1.189 -0.085 -0.242 0.165 -0.402 -0.716 RESID 12 (A): -0.348 0.229 -0.202 -0.268 -0.664 -0.129 RESID 13 (A): 1.221 -0.179 -1.802 -0.405 -0.427 0.072 RESID 14 (I): 6.270 -0.633 -1.329 0.559 0.248 -0.009 RESID 15 (D): -0.333 -0.007 -1.514 0.153 -0.528 -0.847 RESID 16 (V): 1.237 -0.120 -0.144 0.028 -0.614 -0.721 RESID 17 (L): 1.935 0.581 3.185 -0.912 -1.107 0.657 RESID 18 (N): 4.376 0.120 -2.769 -0.171 -0.776 0.643 RESID 19 (E): 3.086 0.190 -2.597 -1.339 -0.602 -0.825 RESID 20 (E): -2.358 -0.052 -1.098 0.488 -1.294 -0.452 RESID 21 (R): 1.920 -0.058 -1.475 0.757 1.433 -0.342 RESID 22 (V): -1.001 0.090 -2.558 -0.854 1.084 -0.913 RESID 23 (I): -5.311 0.104 -1.464 0.288 1.497 -0.487 RESID 24 (A): 0.271 1.571 -1.035 -2.550 3.269 -0.128 RESID 25 (Y): -7.937 0.159 -4.285 -0.176 -6.000 -0.079 RESID 26 (P): ----- -0.781 -2.586 0.226 -2.292 ----- RESID 27 (T): -8.522 -0.477 -2.394 -0.524 -2.232 -1.641 RESID 28 (E): -0.917 ----- -1.080 5.835 -0.692 1.548 RESID 29 (A): 0.656 0.542 -0.101 0.257 1.675 1.486 RESID 30 (V): -10.184 0.468 1.696 -2.059 2.285 -0.307 RESID 31 (F): -1.101 0.011 -2.603 -0.497 -0.094 0.780 RESID 32 (G): 4.523 ----- -0.344 -2.425 ----- 1.281 RESID 33 (V): -2.137 0.031 -0.249 0.039 -0.761 -0.077 RESID 34 (G): 0.421 ----- -2.511 1.760 ----- -0.139 RESID 35 (C): -4.306 -0.109 -2.941 -1.344 1.013 -1.434 RESID 36 (D): 0.772 ----- -0.723 -0.110 2.561 0.453 RESID 37 (P): ----- 0.277 -1.317 0.442 0.231 ----- RESID 38 (D): -2.425 0.258 -0.294 -0.433 1.570 -0.130 RESID 39 (S): -2.277 0.039 -2.769 -2.764 -3.350 -0.830 RESID 40 (E): 8.620 ----- -1.293 0.241 -0.452 -0.325 RESID 41 (T): 0.540 -0.546 -1.048 0.350 0.240 -0.315 RESID 42 (A): 4.091 -0.296 -2.206 0.556 1.162 0.805 RESID 43 (V): 0.524 0.299 -0.430 0.752 -0.995 0.749 RESID 44 (M): 1.197 0.298 0.868 -1.990 -2.998 0.546 RESID 45 (R): 3.430 0.015 -0.424 0.862 -0.261 -0.642 RESID 46 (L): 5.565 -0.177 -2.185 1.827 -0.591 0.538 RESID 47 (L): 2.685 -0.024 -0.062 0.631 -1.803 1.113 RESID 48 (E): 1.667 0.020 0.017 0.085 -0.498 0.397 RESID 49 (L): 5.983 -0.213 -1.256 1.079 0.359 0.173 RESID 50 (K): -3.478 -0.134 -2.751 -0.852 -0.842 -0.550 RESID 51 (Q): 1.184 0.630 -1.511 -0.213 -1.540 -0.019 RESID 52 (R): 2.673 0.645 -2.402 -4.639 5.066 -0.276 RESID 53 (P): ----- -0.508 -0.699 -2.416 0.902 ----- RESID 54 (V): 5.486 1.073 -2.431 -3.272 0.169 0.959 RESID 55 (D): 0.841 -0.357 -2.059 -0.816 0.307 0.342 RESID 56 (K): 1.266 0.179 -1.330 2.554 -0.264 -0.768 RESID 57 (G): -1.009 ----- -3.430 -0.893 ----- -1.055 RESID 58 (L): 0.289 0.513 -2.864 -1.972 5.324 0.529 RESID 59 (I): 3.116 0.162 -0.191 -0.515 -6.360 -0.111 RESID 60 (L): -0.345 0.447 -1.763 -0.506 -0.988 0.104 RESID 61 (I): 2.115 0.140 -2.452 0.167 1.059 0.875 RESID 62 (A): -5.141 0.349 -1.350 0.643 2.759 -0.915 RESID 63 (A): -2.450 -0.712 -0.408 0.574 0.916 -0.730 RESID 64 (N): -6.811 -0.484 -2.653 0.287 0.583 -0.840 RESID 65 (Y): -1.459 -0.327 -1.412 -0.737 1.138 0.336 RESID 66 (E): 0.660 -0.584 -0.125 0.951 -0.485 -0.275 RESID 67 (Q): 1.854 -0.435 -1.191 1.404 0.256 -0.371 RESID 68 (L): -3.702 -0.432 -2.275 -0.252 1.470 -0.870 RESID 69 (K): 0.053 ----- -2.464 1.277 -1.907 -0.884 RESID 70 (P): ----- -0.492 -0.691 1.519 -0.896 ----- RESID 71 (Y): -6.372 -0.530 -0.041 -0.390 0.214 0.175 RESID 72 (I): -3.589 0.609 -2.843 0.105 0.606 0.017 RESID 73 (D): -1.066 0.359 -3.424 -2.514 -0.172 -0.175 RESID 74 (D): 3.638 0.226 2.198 -1.974 1.178 -0.424 RESID 75 (T): 1.138 -0.248 -1.655 0.685 0.855 0.813 RESID 76 (M): 3.817 0.055 -0.718 -0.518 -3.920 1.051 RESID 77 (L): 1.137 0.163 1.389 0.370 0.085 -0.202 RESID 78 (T): -2.409 -0.044 0.148 -0.229 0.327 1.146 RESID 79 (D): -1.777 -0.095 -0.612 0.315 -0.956 0.071 RESID 80 (V): 1.425 -0.067 -0.250 -0.188 0.228 0.408 RESID 81 (Q): 3.282 -0.175 -0.072 -0.096 0.695 -0.930 RESID 82 (R): 1.304 -0.528 -3.019 1.904 0.891 0.406 RESID 83 (E): 0.112 0.064 -0.960 -0.303 -0.408 -0.102 RESID 84 (T): 1.259 -0.299 -2.387 -0.922 -0.243 -0.527 RESID 85 (I): 2.414 -1.036 -1.407 -1.151 0.003 -1.250 RESID 86 (F): -2.493 -0.013 0.439 -1.447 -2.762 -0.211 RESID 87 (S): 1.958 0.091 -0.321 1.203 -0.930 -0.642 RESID 88 (R): 0.634 0.246 -2.019 0.365 -1.264 -0.177 RESID 89 (W): -2.359 0.914 -2.411 -5.168 4.884 -0.655 RESID 90 (P): ----- 0.066 -1.251 -2.463 1.718 ----- RESID 91 (G): 7.111 ----- -2.050 2.002 ----- 1.391 RESID 92 (P): ----- 0.265 -3.392 -1.038 -3.067 ----- RESID 93 (V): 9.754 0.437 -3.522 1.036 1.164 1.360 RESID 94 (T): 6.385 0.668 -1.187 -2.339 -0.026 0.462 RESID 95 (F): 2.009 0.698 -0.392 0.096 1.828 1.557 RESID 96 (V): 0.403 0.128 -0.541 0.716 1.908 0.549 RESID 97 (F): 3.643 -0.010 -2.836 -0.430 2.505 0.851 RESID 98 (P): ----- -0.932 -2.733 1.069 0.016 ----- RESID 99 (A): 1.517 0.307 -1.333 -0.045 0.321 -0.148 RESID 100 (P): ----- ----- -0.545 -1.171 0.369 ----- RESID 101 (A): 3.244 -0.071 -1.519 0.499 -0.736 0.607 RESID 102 (T): 25.713 -0.223 -0.303 -0.731 0.219 -0.798 RESID 103 (T): 9.439 -0.012 -2.414 2.467 -0.217 0.356 RESID 104 (P): ----- ----- 1.170 -0.251 -1.037 ----- RESID 105 (R): 9.628 0.471 1.238 -1.234 -0.375 1.350 RESID 106 (W): -3.987 -0.210 -2.429 1.088 -3.375 -0.610 RESID 107 (L): 4.637 0.022 -0.933 -3.400 4.019 -0.229 RESID 108 (T): -4.613 -0.458 3.071 0.289 -2.595 -0.017 RESID 109 (G): 2.876 ----- -0.291 -1.010 ----- 0.115 RESID 110 (R): 5.323 -0.275 -3.075 -0.478 -2.504 0.707 RESID 111 (F): 6.501 -0.161 -0.986 1.028 -0.435 -0.577 RESID 112 (D): 0.820 0.637 -0.732 -1.182 1.575 2.333 RESID 113 (S): 0.213 -0.273 -2.218 -0.513 0.294 -0.686 RESID 114 (L): 9.180 -0.225 -3.330 -0.486 3.101 0.916 RESID 115 (A): 8.996 0.593 -1.872 -1.851 1.935 -0.065 RESID 116 (V): -9.972 0.659 -0.249 -1.154 -0.762 0.717 RESID 117 (R): 1.846 0.073 -1.997 2.278 4.715 -0.033 RESID 118 (V): ----- -1.452 -3.283 -0.019 -3.566 ----- RESID 119 (T): -0.281 -0.238 -3.317 -0.190 -1.491 -1.566 RESID 120 (D): -1.500 -0.475 1.650 -2.301 0.731 -0.163 RESID 121 (H): 10.317 ----- 0.422 0.113 1.512 0.069 RESID 122 (P): ----- -0.689 -4.205 3.673 -0.792 ----- RESID 123 (L): 3.475 0.079 -1.275 1.318 0.356 0.377 RESID 124 (V): 3.359 -0.541 -1.031 0.754 0.153 -0.328 RESID 125 (V): 2.541 -0.510 -1.448 0.872 1.524 1.144 RESID 126 (A): -0.147 0.058 -0.289 0.297 -0.057 -0.772 RESID 127 (L): 4.377 -0.229 -2.042 0.892 0.421 0.920 RESID 128 (C): 0.261 -0.232 0.282 3.123 0.389 0.155 RESID 129 (Q): 1.791 -0.182 -1.380 0.712 0.783 -0.108 RESID 130 (A): 0.354 -0.029 -1.683 0.008 0.663 0.066 RESID 131 (Y): 1.564 0.258 -1.263 -2.162 0.515 1.055 RESID 132 (G): 0.197 ----- -2.526 -0.529 ----- 0.026 RESID 133 (K): 2.183 -0.184 -4.784 1.316 -1.575 0.013 RESID 134 (P): ----- 0.432 -4.172 -1.471 1.517 ----- RESID 135 (L): -6.661 -0.228 1.995 -0.752 -0.633 -0.298 RESID 136 (V): -1.864 0.299 0.144 1.158 0.076 -0.784 RESID 137 (S): 1.924 -0.217 -1.546 2.468 1.284 0.124 RESID 138 (T): 1.428 0.020 -2.742 -1.034 -1.955 -0.676 RESID 139 (S): ----- -0.303 -0.791 1.645 -0.251 ----- RESID 140 (A): 0.754 0.132 -6.040 -2.516 -2.326 0.081 RESID 141 (N): 6.268 0.505 -1.073 0.799 1.479 -0.338 RESID 142 (L): 2.993 -0.323 -1.043 -0.511 -3.814 0.143 RESID 143 (S): 2.489 -0.348 -0.347 -0.559 -0.664 0.521 RESID 144 (G): 9.732 ----- -0.865 0.367 ----- 0.697 RESID 145 (L): 1.075 -0.010 -2.041 0.198 -2.405 0.249 RESID 147 (P): ----- ----- -0.244 0.071 -0.566 ----- RESID 148 (C): 0.462 0.014 -1.498 1.661 4.795 0.000 RESID 149 (R): 0.481 0.604 -1.259 -0.909 2.215 1.682 RESID 150 (T): 1.340 1.239 -2.052 -0.625 1.138 0.026 RESID 151 (V): 4.136 ----- -1.205 1.399 0.979 -0.084 RESID 152 (D): 0.959 -0.125 -0.074 0.208 -0.066 -0.065 RESID 153 (E): 1.148 -0.079 -0.591 0.771 -0.341 -0.378 RESID 154 (V): 1.488 0.268 -0.730 0.634 -0.824 -0.276 RESID 155 (R): 0.343 -0.524 -0.832 -0.156 0.081 0.267 RESID 156 (A): 1.783 -0.165 -1.699 0.651 -0.171 -0.281 RESID 157 (Q): 0.492 -0.373 -1.003 1.167 0.349 -0.657 RESID 158 (F): -0.924 -0.748 -0.095 0.224 -2.664 0.410 RESID 159 (G): 3.299 ----- -1.182 -0.320 ----- -0.224 RESID 160 (A): 0.831 -0.519 -0.790 1.318 -0.375 0.747 RESID 161 (A): 1.617 0.318 -0.357 -1.542 0.666 -0.060 RESID 162 (F): 12.163 -0.330 -1.286 -1.003 1.645 -0.312 RESID 163 (P): ----- 0.319 -1.901 0.313 1.623 ----- RESID 164 (V): 12.483 0.578 -1.024 -0.877 -0.269 0.788 RESID 165 (V): 14.019 -0.153 -2.632 0.045 1.881 0.513 RESID 166 (P): ----- -0.162 -2.598 -1.278 -0.102 ----- RESID 167 (G): -3.424 ----- -2.147 -0.930 ----- -1.072 RESID 168 (E): 0.865 0.113 2.089 -1.543 0.359 0.090 RESID 169 (T): -4.963 -0.087 -2.091 0.355 0.197 0.471 RESID 170 (G): -2.539 ----- -1.209 0.514 ----- -0.004 RESID 171 (G): 0.566 ----- -2.183 0.671 ----- -0.543 RESID 172 (R): 3.071 0.213 -2.547 -1.256 1.255 -0.184 RESID 173 (L): 3.396 0.088 -0.926 0.570 1.150 0.774 RESID 174 (N): 4.416 0.604 -2.902 -1.899 1.101 -0.557 RESID 175 (P): ----- 0.750 -1.663 -1.577 0.218 ----- RESID 176 (S): 7.624 -0.313 -0.720 1.615 -0.102 0.829 RESID 177 (E): 4.759 0.143 -2.764 -1.707 0.489 -0.443 RESID 178 (I): 11.057 -0.142 -0.911 0.705 -1.113 0.956 RESID 179 (R): 3.734 0.299 -1.121 -0.180 0.175 0.468 RESID 180 (D): 3.012 -0.339 -0.494 0.166 2.857 -0.077 RESID 181 (A): 3.074 -0.447 -2.788 1.037 0.200 0.284 RESID 182 (L): -3.108 -0.130 -0.512 -0.560 -0.063 0.428 RESID 183 (T): -3.517 0.014 -1.169 -1.186 -0.376 -0.104 RESID 184 (G): 0.265 ----- -2.415 0.032 ----- -0.133 RESID 185 (E): 2.982 -0.080 -2.449 -0.592 0.770 0.238 RESID 186 (L): 6.439 -0.371 -0.664 1.050 -0.759 0.643 RESID 187 (F): 5.450 -0.407 -1.360 0.870 1.442 0.121 RESID 188 (R): 1.378 -0.160 -2.555 -1.151 0.252 -0.342 RESID 189 (Q): 2.249 -0.150 -0.884 0.026 0.260 -0.507 DATA CS_STAT_INFO N RMS: 4.728 ppm Count: 168 Average Difference: -1.655 +/- 4.442 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 186 Average Difference: -0.007 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.933 ppm Count: 186 Average Difference: 1.369 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 186 Average Difference: 0.156 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 1.735 ppm Count: 174 Average Difference: -0.094 +/- 1.738 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 168 Average Difference: -0.046 +/- 0.672 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.441 0.182 RESID 3 (N): C 174.127 174.127 176.881 -2.754 RESID 3 (N): CA 53.199 53.199 55.498 -2.299 RESID 3 (N): CB 38.892 38.892 37.974 0.918 RESID 4 (N): N 121.054 121.054 118.500 2.554 RESID 4 (N): HA 4.636 4.636 4.515 0.121 RESID 4 (N): C 173.961 173.961 177.105 -3.144 RESID 4 (N): CA 54.075 54.075 55.804 -1.729 RESID 4 (N): CB 38.287 38.287 37.983 0.304 RESID 4 (N): H 8.567 8.567 8.593 -0.026 RESID 5 (L): N 123.529 123.529 120.660 2.869 RESID 5 (L): HA 4.151 4.151 4.155 -0.004 RESID 5 (L): C 177.157 177.157 179.256 -2.099 RESID 5 (L): CA 56.708 56.708 57.599 -0.891 RESID 5 (L): CB 41.788 41.788 41.538 0.250 RESID 5 (L): H 8.084 8.084 8.031 0.053 RESID 6 (Q): N 122.323 122.323 118.946 3.377 RESID 6 (Q): HA 4.062 4.062 3.967 0.095 RESID 6 (Q): C 175.439 175.439 178.433 -2.994 RESID 6 (Q): CA 57.994 57.994 59.435 -1.441 RESID 6 (Q): CB 28.954 28.954 28.585 0.369 RESID 6 (Q): H 8.310 8.310 8.137 0.173 RESID 7 (R): N 122.314 122.314 119.375 2.939 RESID 7 (R): HA 4.023 4.023 4.002 0.021 RESID 7 (R): C 177.094 177.094 178.937 -1.843 RESID 7 (R): CA 58.748 58.748 59.744 -0.996 RESID 7 (R): CB 29.783 29.783 30.074 -0.291 RESID 7 (R): H 8.164 8.164 8.079 0.085 RESID 8 (D): N 122.398 122.398 120.029 2.369 RESID 8 (D): HA 4.420 4.420 4.639 -0.219 RESID 8 (D): C 176.645 176.645 178.452 -1.807 RESID 8 (D): CA 56.286 56.286 57.500 -1.214 RESID 8 (D): CB 40.228 40.228 40.245 -0.017 RESID 8 (D): H 8.330 8.330 8.421 -0.091 RESID 9 (A): N 126.091 126.091 123.156 2.935 RESID 9 (A): HA 4.161 4.161 4.162 -0.001 RESID 9 (A): C 179.393 179.393 179.888 -0.495 RESID 9 (A): CA 54.876 54.876 55.377 -0.501 RESID 9 (A): CB 18.839 18.839 18.500 0.339 RESID 9 (A): H 8.191 8.191 7.965 0.226 RESID 10 (I): N 121.817 121.817 118.741 3.076 RESID 10 (I): HA 3.525 3.525 3.752 -0.227 RESID 10 (I): C 175.414 175.414 178.034 -2.620 RESID 10 (I): CA 64.916 64.916 62.688 2.228 RESID 10 (I): CB 37.411 37.411 36.437 0.974 RESID 10 (I): H 8.177 8.177 7.893 0.284 RESID 11 (A): N 123.770 123.770 123.338 0.432 RESID 11 (A): HA 3.946 3.946 4.045 -0.099 RESID 11 (A): C 178.972 178.972 179.415 -0.443 RESID 11 (A): CA 55.432 55.432 55.330 0.102 RESID 11 (A): CB 17.861 17.861 18.427 -0.566 RESID 11 (A): H 7.906 7.906 8.633 -0.727 RESID 12 (A): N 120.766 120.766 120.938 -0.172 RESID 12 (A): HA 4.081 4.081 3.890 0.191 RESID 12 (A): C 178.989 178.989 179.280 -0.291 RESID 12 (A): CA 54.654 54.654 54.967 -0.313 RESID 12 (A): CB 17.682 17.682 18.434 -0.752 RESID 12 (A): H 7.922 7.922 8.449 -0.527 RESID 13 (A): N 123.093 123.093 121.791 1.302 RESID 13 (A): HA 3.783 3.783 4.141 -0.358 RESID 13 (A): C 177.735 177.735 179.724 -1.989 RESID 13 (A): CA 54.752 54.752 55.239 -0.487 RESID 13 (A): CB 18.359 18.359 18.599 -0.240 RESID 13 (A): H 7.793 7.793 7.897 -0.104 RESID 14 (I): N 120.835 120.835 114.726 6.109 RESID 14 (I): HA 3.094 3.094 3.713 -0.619 RESID 14 (I): C 176.036 176.036 177.471 -1.435 RESID 14 (I): CA 65.331 65.331 64.789 0.542 RESID 14 (I): CB 37.710 37.710 37.518 0.192 RESID 14 (I): H 8.101 8.101 8.112 -0.011 RESID 15 (D): N 121.557 121.557 122.257 -0.700 RESID 15 (D): HA 4.379 4.379 4.374 0.005 RESID 15 (D): C 177.414 177.414 178.802 -1.388 RESID 15 (D): CA 57.885 57.885 57.723 0.162 RESID 15 (D): CB 39.705 39.705 40.221 -0.516 RESID 15 (D): H 7.456 7.456 8.491 -1.035 RESID 16 (V): N 121.544 121.544 119.796 1.748 RESID 16 (V): HA 3.454 3.454 3.705 -0.251 RESID 16 (V): C 178.087 178.087 178.396 -0.309 RESID 16 (V): CA 66.500 66.500 66.193 0.307 RESID 16 (V): CB 31.134 31.134 31.623 -0.489 RESID 16 (V): H 7.146 7.146 7.852 -0.706 RESID 17 (L): N 123.377 123.377 121.677 1.700 RESID 17 (L): HA 4.511 4.511 3.956 0.555 RESID 17 (L): C 181.580 181.580 178.453 3.127 RESID 17 (L): CA 57.454 57.454 58.461 -1.007 RESID 17 (L): CB 40.991 40.991 42.018 -1.027 RESID 17 (L): H 8.503 8.503 8.107 0.396 RESID 18 (N): N 121.118 121.118 115.321 5.797 RESID 18 (N): HA 4.723 4.723 4.568 0.155 RESID 18 (N): C 174.689 174.689 177.169 -2.480 RESID 18 (N): CA 54.922 54.922 55.727 -0.805 RESID 18 (N): CB 38.039 38.039 39.200 -1.161 RESID 18 (N): H 8.773 8.773 8.280 0.493 RESID 19 (E): N 122.095 122.095 117.998 4.097 RESID 19 (E): HA 4.414 4.414 4.230 0.184 RESID 19 (E): C 173.511 173.511 176.504 -2.993 RESID 19 (E): CA 56.045 56.045 57.408 -1.363 RESID 19 (E): CB 29.558 29.558 30.360 -0.802 RESID 19 (E): H 7.585 7.585 8.475 -0.890 RESID 20 (E): N 112.784 112.784 117.360 -4.576 RESID 20 (E): HA 3.921 3.921 4.008 -0.087 RESID 20 (E): C 173.674 173.674 175.235 -1.561 RESID 20 (E): CA 57.588 57.588 57.329 0.259 RESID 20 (E): CB 26.401 26.401 27.598 -1.197 RESID 20 (E): H 7.981 7.981 8.520 -0.539 RESID 21 (R): N 117.844 117.844 120.163 -2.319 RESID 21 (R): HA 4.602 4.602 4.423 0.179 RESID 21 (R): C 172.958 172.958 173.905 -0.947 RESID 21 (R): CA 54.453 54.453 55.008 -0.555 RESID 21 (R): CB 33.313 33.313 31.724 1.589 RESID 21 (R): H 6.939 6.939 7.908 -0.969 RESID 22 (V): N 119.997 119.997 120.902 -0.905 RESID 22 (V): HA 4.358 4.358 4.469 -0.111 RESID 22 (V): C 173.302 173.302 174.926 -1.624 RESID 22 (V): CA 61.144 61.144 60.434 0.710 RESID 22 (V): CB 33.697 33.697 33.745 -0.048 RESID 22 (V): H 7.306 7.306 8.084 -0.777 RESID 23 (I): N 116.971 116.971 122.199 -5.228 RESID 23 (I): HA 4.782 4.782 4.709 0.073 RESID 23 (I): C 172.762 172.762 174.201 -1.439 RESID 23 (I): CA 58.765 58.765 58.800 -0.035 RESID 23 (I): CB 42.618 42.618 41.390 1.228 RESID 23 (I): H 8.115 8.115 8.700 -0.585 RESID 24 (A): N 123.094 123.094 122.468 0.626 RESID 24 (A): HA 5.851 5.851 4.374 1.477 RESID 24 (A): C 175.197 175.197 176.287 -1.090 RESID 24 (A): CA 49.902 49.902 52.476 -2.574 RESID 24 (A): CB 22.442 22.442 19.571 2.871 RESID 24 (A): H 8.439 8.439 8.580 -0.141 RESID 25 (Y): N 117.844 117.844 122.911 -5.067 RESID 25 (Y): HA 5.044 5.044 4.773 0.271 RESID 25 (Y): C 168.534 168.534 172.682 -4.148 RESID 25 (Y): CA 54.646 54.646 55.978 -1.332 RESID 25 (Y): CB 36.141 36.141 42.775 -6.634 RESID 25 (Y): H 8.491 8.491 8.202 0.289 RESID 26 (P): HA 3.588 3.588 4.791 -1.203 RESID 26 (P): C 172.404 172.404 175.548 -3.144 RESID 26 (P): CA 62.435 62.435 62.564 -0.129 RESID 26 (P): CB 30.815 30.815 32.552 -1.737 RESID 27 (T): N 106.959 106.959 114.579 -7.620 RESID 27 (T): HA 3.892 3.892 4.623 -0.731 RESID 27 (T): C 172.016 172.016 175.141 -3.125 RESID 27 (T): CA 60.004 60.004 60.832 -0.828 RESID 27 (T): CB 69.546 69.546 71.816 -2.270 RESID 27 (T): H 6.124 6.124 8.485 -2.361 RESID 28 (E): N 122.315 122.315 121.252 1.063 RESID 28 (E): C 174.617 174.617 175.683 -1.066 RESID 28 (E): CA 62.740 62.740 57.354 5.386 RESID 28 (E): CB 28.441 28.441 29.244 -0.803 RESID 28 (E): H 10.237 10.237 8.771 1.466 RESID 29 (A): N 119.826 119.826 119.379 0.447 RESID 29 (A): HA 4.820 4.820 4.395 0.425 RESID 29 (A): C 175.465 175.465 174.934 0.531 RESID 29 (A): CA 52.585 52.585 52.332 0.253 RESID 29 (A): CB 22.223 22.223 20.360 1.863 RESID 29 (A): H 8.934 8.934 7.535 1.399 RESID 30 (V): N 109.492 109.492 118.431 -8.939 RESID 30 (V): HA 4.793 4.793 4.314 0.479 RESID 30 (V): C 175.765 175.765 174.419 1.346 RESID 30 (V): CA 58.590 58.590 60.931 -2.341 RESID 30 (V): CB 35.927 35.927 34.547 1.381 RESID 30 (V): H 7.409 7.409 7.809 -0.400 RESID 31 (F): N 124.493 124.493 127.863 -3.370 RESID 31 (F): HA 4.250 4.250 4.281 -0.031 RESID 31 (F): C 173.267 173.267 175.377 -2.110 RESID 31 (F): CA 59.713 59.713 59.605 0.108 RESID 31 (F): CB 39.198 39.198 40.026 -0.828 RESID 31 (F): H 9.269 9.269 8.738 0.531 RESID 32 (G): N 111.549 111.549 113.255 -1.706 RESID 32 (G): C 171.892 171.892 171.954 -0.062 RESID 32 (G): CA 42.889 42.889 44.290 -1.401 RESID 32 (G): H 9.239 9.239 7.282 1.957 RESID 33 (V): N 112.436 112.436 114.019 -1.583 RESID 33 (V): HA 5.368 5.368 5.127 0.241 RESID 33 (V): C 173.984 173.984 173.934 0.050 RESID 33 (V): CA 58.888 58.888 58.497 0.391 RESID 33 (V): CB 34.559 34.559 35.317 -0.758 RESID 33 (V): H 8.642 8.642 8.737 -0.095 RESID 34 (G): N 106.139 106.139 106.051 0.088 RESID 34 (G): C 169.405 169.405 171.790 -2.385 RESID 34 (G): CA 46.446 46.446 44.492 1.954 RESID 34 (G): H 8.770 8.770 8.908 -0.138 RESID 35 (C): N 111.171 111.171 117.022 -5.851 RESID 35 (C): HA 4.732 4.732 4.787 -0.055 RESID 35 (C): C 169.522 169.522 172.575 -3.053 RESID 35 (C): CA 55.449 55.449 56.066 -0.616 RESID 35 (C): CB 31.276 31.276 30.958 0.318 RESID 35 (C): H 6.970 6.970 8.507 -1.537 RESID 36 (D): N 122.294 122.294 121.216 1.078 RESID 36 (D): C 173.912 173.912 174.306 -0.394 RESID 36 (D): CA 51.711 51.711 51.267 0.444 RESID 36 (D): CB 42.608 42.608 41.511 1.097 RESID 36 (D): H 8.649 8.649 8.517 0.132 RESID 37 (P): HA 4.448 4.448 4.127 0.321 RESID 37 (P): C 175.124 175.124 176.239 -1.115 RESID 37 (P): CA 64.167 64.167 63.596 0.571 RESID 37 (P): CB 32.747 32.747 32.188 0.559 RESID 38 (D): N 115.438 115.438 118.092 -2.654 RESID 38 (D): HA 4.875 4.875 4.359 0.516 RESID 38 (D): C 174.513 174.513 174.990 -0.477 RESID 38 (D): CA 54.803 54.803 55.569 -0.765 RESID 38 (D): CB 41.797 41.797 39.788 2.009 RESID 38 (D): H 8.264 8.264 8.653 -0.389 RESID 39 (S): N 116.126 116.126 114.223 1.903 RESID 39 (S): HA 4.644 4.644 4.762 -0.118 RESID 39 (S): C 171.643 171.643 174.713 -3.070 RESID 39 (S): CA 55.128 55.128 57.031 -1.903 RESID 39 (S): CB 62.124 62.124 66.330 -4.206 RESID 39 (S): H 7.183 7.183 7.805 -0.622 RESID 40 (E): N 133.762 133.762 125.319 8.443 RESID 40 (E): C 176.461 176.461 177.843 -1.382 RESID 40 (E): CA 59.315 59.315 59.123 0.192 RESID 40 (E): CB 28.593 28.593 29.145 -0.552 RESID 40 (E): H 8.418 8.418 9.027 -0.609 RESID 41 (T): N 115.160 115.160 114.764 0.396 RESID 41 (T): HA 3.485 3.485 4.009 -0.524 RESID 41 (T): C 174.834 174.834 176.034 -1.200 RESID 41 (T): CA 66.112 66.112 65.359 0.753 RESID 41 (T): CB 68.691 68.691 68.331 0.360 RESID 41 (T): H 7.809 7.809 7.984 -0.175 RESID 42 (A): N 127.352 127.352 124.556 2.796 RESID 42 (A): HA 3.811 3.811 4.080 -0.269 RESID 42 (A): C 177.238 177.238 179.414 -2.176 RESID 42 (A): CA 55.584 55.584 54.984 0.600 RESID 42 (A): CB 19.041 19.041 17.815 1.226 RESID 42 (A): H 8.513 8.513 7.971 0.542 RESID 43 (V): N 119.488 119.488 118.894 0.594 RESID 43 (V): HA 3.947 3.947 3.548 0.399 RESID 43 (V): C 177.114 177.114 177.615 -0.501 RESID 43 (V): CA 66.748 66.748 66.281 0.467 RESID 43 (V): CB 30.928 30.928 31.987 -1.059 RESID 43 (V): H 8.072 8.072 7.289 0.783 RESID 44 (M): N 119.188 119.188 118.218 0.970 RESID 44 (M): HA 4.343 4.343 4.007 0.336 RESID 44 (M): C 179.321 179.321 178.364 0.957 RESID 44 (M): CA 57.535 57.535 59.348 -1.813 RESID 44 (M): CB 29.601 29.601 32.414 -2.813 RESID 44 (M): H 8.632 8.632 7.874 0.758 RESID 45 (R): N 123.343 123.343 120.128 3.215 RESID 45 (R): HA 4.085 4.085 4.022 0.063 RESID 45 (R): C 178.077 178.077 178.572 -0.495 RESID 45 (R): CA 59.984 59.984 59.385 0.599 RESID 45 (R): CB 29.426 29.426 30.038 -0.612 RESID 45 (R): H 7.895 7.895 8.196 -0.301 RESID 46 (L): N 126.501 126.501 120.510 5.991 RESID 46 (L): HA 3.878 3.878 4.048 -0.170 RESID 46 (L): C 176.844 176.844 179.035 -2.191 RESID 46 (L): CA 59.415 59.415 57.726 1.689 RESID 46 (L): CB 41.523 41.523 42.180 -0.657 RESID 46 (L): H 8.337 8.337 8.088 0.249 RESID 47 (L): N 121.230 121.230 117.661 3.569 RESID 47 (L): HA 3.872 3.872 4.014 -0.142 RESID 47 (L): C 178.703 178.703 178.468 0.235 RESID 47 (L): CA 58.419 58.419 57.257 1.162 RESID 47 (L): CB 39.694 39.694 41.794 -2.100 RESID 47 (L): H 9.058 9.058 8.311 0.747 RESID 48 (E): N 121.525 121.525 120.086 1.439 RESID 48 (E): HA 4.068 4.068 4.112 -0.044 RESID 48 (E): C 178.367 178.367 178.101 0.266 RESID 48 (E): CA 59.087 59.087 58.754 0.333 RESID 48 (E): CB 29.436 29.436 29.897 -0.461 RESID 48 (E): H 8.227 8.227 7.894 0.333 RESID 49 (L): N 123.333 123.333 117.187 6.146 RESID 49 (L): HA 4.116 4.116 4.335 -0.219 RESID 49 (L): C 177.466 177.466 178.538 -1.072 RESID 49 (L): CA 57.929 57.929 57.071 0.859 RESID 49 (L): CB 42.643 42.643 42.248 0.395 RESID 49 (L): H 7.939 7.939 7.731 0.208 RESID 50 (K): N 114.639 114.639 117.301 -2.662 RESID 50 (K): HA 4.051 4.051 4.133 -0.082 RESID 50 (K): C 173.967 173.967 176.670 -2.703 RESID 50 (K): CA 55.960 55.960 56.796 -0.836 RESID 50 (K): CB 31.615 31.615 32.700 -1.085 RESID 50 (K): H 7.746 7.746 7.634 0.112 RESID 51 (Q): N 120.082 120.082 115.831 4.251 RESID 51 (Q): HA 4.579 4.579 3.955 0.624 RESID 51 (Q): C 173.267 173.267 175.498 -2.231 RESID 51 (Q): CA 56.828 56.828 56.969 -0.141 RESID 51 (Q): CB 26.439 26.439 27.073 -0.634 RESID 51 (Q): H 8.057 8.057 7.914 0.143 RESID 52 (R): N 123.269 123.269 118.058 5.211 RESID 52 (R): HA 4.951 4.951 4.397 0.554 RESID 52 (R): C 172.109 172.109 174.407 -2.298 RESID 52 (R): CA 52.358 52.358 57.060 -4.702 RESID 52 (R): CB 34.449 34.449 29.600 4.849 RESID 52 (R): H 8.146 8.146 8.355 -0.209 RESID 53 (P): HA 3.942 3.942 4.491 -0.549 RESID 53 (P): C 177.456 177.456 177.734 -0.278 RESID 53 (P): CA 62.416 62.416 64.467 -2.051 RESID 53 (P): CB 32.547 32.547 31.412 1.135 RESID 54 (V): N 125.681 125.681 119.733 5.948 RESID 54 (V): HA 4.732 4.732 3.670 1.062 RESID 54 (V): C 174.627 174.627 176.481 -1.854 RESID 54 (V): CA 63.252 63.252 65.489 -2.237 RESID 54 (V): CB 32.246 32.246 31.832 0.414 RESID 54 (V): H 8.871 8.871 7.970 0.901 RESID 55 (D): N 117.827 117.827 117.423 0.404 RESID 55 (D): HA 4.257 4.257 4.649 -0.392 RESID 55 (D): C 176.255 176.255 178.588 -2.333 RESID 55 (D): CA 55.477 55.477 56.465 -0.988 RESID 55 (D): CB 41.176 41.176 40.836 0.340 RESID 55 (D): H 8.063 8.063 7.919 0.144 RESID 56 (K): N 119.330 119.330 118.874 0.456 RESID 56 (K): HA 4.261 4.261 4.109 0.152 RESID 56 (K): C 176.149 176.149 177.071 -0.922 RESID 56 (K): CA 59.494 59.494 57.065 2.429 RESID 56 (K): CB 32.755 32.755 32.981 -0.226 RESID 56 (K): H 7.071 7.071 8.061 -0.990 RESID 57 (G): N 107.729 107.729 108.494 -0.765 RESID 57 (G): C 170.742 170.742 174.339 -3.597 RESID 57 (G): CA 43.946 43.946 44.777 -0.831 RESID 57 (G): H 7.078 7.078 8.003 -0.925 RESID 58 (L): N 121.988 121.988 120.911 1.077 RESID 58 (L): HA 4.798 4.798 4.588 0.210 RESID 58 (L): C 173.446 173.446 175.919 -2.473 RESID 58 (L): CA 53.591 53.591 55.696 -2.105 RESID 58 (L): CB 47.742 47.742 42.478 5.264 RESID 58 (L): H 8.558 8.558 8.023 0.535 RESID 59 (I): N 121.051 121.051 117.202 3.849 RESID 59 (I): HA 4.754 4.754 4.733 0.021 RESID 59 (I): C 175.134 175.134 175.462 -0.328 RESID 59 (I): CA 59.809 59.809 59.572 0.237 RESID 59 (I): CB 33.350 33.350 39.386 -6.037 RESID 59 (I): H 7.588 7.588 7.685 -0.097 RESID 60 (L): N 123.383 123.383 125.532 -2.149 RESID 60 (L): HA 5.149 5.149 4.748 0.401 RESID 60 (L): C 173.283 173.283 175.257 -1.974 RESID 60 (L): CA 53.068 53.068 53.760 -0.692 RESID 60 (L): CB 44.011 44.011 44.465 -0.454 RESID 60 (L): H 8.085 8.085 8.004 0.081 RESID 61 (I): N 124.485 124.485 122.942 1.543 RESID 61 (I): HA 5.325 5.325 5.224 0.101 RESID 61 (I): C 171.260 171.260 173.890 -2.630 RESID 61 (I): CA 58.623 58.623 58.579 0.044 RESID 61 (I): CB 43.049 43.049 41.462 1.587 RESID 61 (I): H 9.220 9.220 8.359 0.861 RESID 62 (A): N 125.122 125.122 130.583 -5.461 RESID 62 (A): HA 5.169 5.169 4.790 0.379 RESID 62 (A): C 174.244 174.244 175.608 -1.364 RESID 62 (A): CA 50.801 50.801 50.197 0.604 RESID 62 (A): CB 24.610 24.610 21.888 2.722 RESID 62 (A): H 8.150 8.150 8.939 -0.789 RESID 63 (A): N 118.365 118.365 121.232 -2.867 RESID 63 (A): HA 4.133 4.133 4.833 -0.700 RESID 63 (A): C 175.974 175.974 176.360 -0.386 RESID 63 (A): CA 52.642 52.642 52.001 0.641 RESID 63 (A): CB 21.447 21.447 20.514 0.933 RESID 63 (A): H 7.854 7.854 8.584 -0.730 RESID 64 (N): N 109.697 109.697 116.361 -6.664 RESID 64 (N): HA 4.410 4.410 4.857 -0.447 RESID 64 (N): C 172.472 172.472 175.217 -2.745 RESID 64 (N): CA 52.031 52.031 52.003 0.028 RESID 64 (N): CB 39.882 39.882 39.472 0.410 RESID 64 (N): H 7.219 7.219 8.038 -0.819 RESID 65 (Y): N 122.161 122.161 123.148 -0.987 RESID 65 (Y): HA 3.796 3.796 4.188 -0.392 RESID 65 (Y): C 175.528 175.528 176.936 -1.408 RESID 65 (Y): CA 60.665 60.665 61.307 -0.642 RESID 65 (Y): CB 39.017 39.017 37.949 1.068 RESID 65 (Y): H 9.144 9.144 8.808 0.336 RESID 66 (E): N 119.993 119.993 119.468 0.525 RESID 66 (E): HA 3.550 3.550 4.142 -0.592 RESID 66 (E): C 177.870 177.870 177.862 0.008 RESID 66 (E): CA 60.267 60.267 59.336 0.931 RESID 66 (E): CB 28.180 28.180 28.587 -0.407 RESID 66 (E): H 8.524 8.524 8.873 -0.349 RESID 67 (Q): N 116.225 116.225 114.408 1.817 RESID 67 (Q): HA 3.968 3.968 4.406 -0.438 RESID 67 (Q): C 175.787 175.787 176.970 -1.183 RESID 67 (Q): CA 58.235 58.235 56.918 1.317 RESID 67 (Q): CB 29.709 29.709 29.490 0.219 RESID 67 (Q): H 7.584 7.584 7.801 -0.217 RESID 68 (L): N 116.389 116.389 119.972 -3.583 RESID 68 (L): HA 4.039 4.039 4.487 -0.448 RESID 68 (L): C 175.857 175.857 178.117 -2.260 RESID 68 (L): CA 55.366 55.366 55.568 -0.202 RESID 68 (L): CB 43.215 43.215 41.764 1.452 RESID 68 (L): H 7.078 7.078 7.872 -0.794 RESID 69 (K): N 120.060 120.060 119.798 0.262 RESID 69 (K): C 172.917 172.917 176.246 -3.329 RESID 69 (K): CA 60.864 60.864 59.219 1.645 RESID 69 (K): CB 30.362 30.362 32.306 -1.944 RESID 69 (K): H 7.033 7.033 8.142 -1.109 RESID 70 (P): HA 4.057 4.057 4.543 -0.486 RESID 70 (P): C 175.731 175.731 176.310 -0.579 RESID 70 (P): CA 64.923 64.923 63.422 1.501 RESID 70 (P): CB 31.155 31.155 32.038 -0.882 RESID 71 (Y): N 113.647 113.647 119.998 -6.351 RESID 71 (Y): HA 3.981 3.981 4.531 -0.550 RESID 71 (Y): C 173.808 173.808 173.849 -0.041 RESID 71 (Y): CA 58.761 58.761 59.013 -0.251 RESID 71 (Y): CB 39.992 39.992 39.778 0.214 RESID 71 (Y): H 7.980 7.980 7.838 0.142 RESID 72 (I): N 111.832 111.832 116.212 -4.380 RESID 72 (I): HA 4.841 4.841 4.255 0.586 RESID 72 (I): C 171.643 171.643 174.861 -3.218 RESID 72 (I): CA 59.436 59.436 59.275 0.161 RESID 72 (I): CB 42.196 42.196 41.593 0.603 RESID 72 (I): H 7.229 7.229 7.242 -0.013 RESID 73 (D): N 120.903 120.903 122.303 -1.400 RESID 73 (D): HA 4.941 4.941 4.530 0.411 RESID 73 (D): C 173.021 173.021 176.702 -3.681 RESID 73 (D): CA 52.141 52.141 54.421 -2.280 RESID 73 (D): CB 41.300 41.300 41.690 -0.390 RESID 73 (D): H 8.401 8.401 8.554 -0.153 RESID 74 (D): N 123.004 123.004 117.531 5.473 RESID 74 (D): HA 4.879 4.879 4.569 0.310 RESID 74 (D): C 178.709 178.709 176.348 2.361 RESID 74 (D): CA 52.365 52.365 54.460 -2.095 RESID 74 (D): CB 41.747 41.747 40.291 1.456 RESID 74 (D): H 8.182 8.182 8.384 -0.202 RESID 75 (T): N 113.964 113.964 112.751 1.213 RESID 75 (T): HA 3.906 3.906 4.177 -0.271 RESID 75 (T): C 174.512 174.512 176.028 -1.516 RESID 75 (T): CA 65.218 65.218 64.320 0.898 RESID 75 (T): CB 69.754 69.754 68.859 0.895 RESID 75 (T): H 8.637 8.637 7.800 0.837 RESID 76 (M): N 120.492 120.492 117.338 3.154 RESID 76 (M): HA 4.557 4.557 4.618 -0.061 RESID 76 (M): C 174.751 174.751 175.396 -0.645 RESID 76 (M): CA 56.146 56.146 55.883 0.263 RESID 76 (M): CB 29.031 29.031 33.474 -4.443 RESID 76 (M): H 8.885 8.885 7.730 1.155 RESID 77 (L): N 123.094 123.094 122.327 0.767 RESID 77 (L): HA 4.526 4.526 4.413 0.113 RESID 77 (L): C 176.658 176.658 175.373 1.285 RESID 77 (L): CA 55.023 55.023 54.674 0.349 RESID 77 (L): CB 42.544 42.544 42.669 -0.125 RESID 77 (L): H 7.255 7.255 7.464 -0.209 RESID 78 (T): N 115.997 115.997 117.730 -1.733 RESID 78 (T): HA 4.448 4.448 4.507 -0.059 RESID 78 (T): C 174.164 174.164 174.285 -0.121 RESID 78 (T): CA 60.000 60.000 59.945 0.055 RESID 78 (T): CB 71.404 71.404 71.240 0.164 RESID 78 (T): H 9.051 9.051 7.935 1.116 RESID 79 (D): N 122.460 122.460 121.768 0.692 RESID 79 (D): HA 4.196 4.196 4.415 -0.219 RESID 79 (D): C 177.459 177.459 178.156 -0.697 RESID 79 (D): CA 58.036 58.036 57.403 0.633 RESID 79 (D): CB 39.497 39.497 40.561 -1.064 RESID 79 (D): H 8.851 8.851 8.738 0.113 RESID 80 (V): N 120.745 120.745 120.019 0.726 RESID 80 (V): HA 3.729 3.729 3.766 -0.037 RESID 80 (V): C 177.490 177.490 177.356 0.134 RESID 80 (V): CA 65.525 65.525 65.549 -0.024 RESID 80 (V): CB 31.835 31.835 31.959 -0.124 RESID 80 (V): H 7.901 7.901 7.463 0.438 RESID 81 (Q): N 122.889 122.889 118.666 4.223 RESID 81 (Q): HA 3.883 3.883 4.079 -0.196 RESID 81 (Q): C 178.087 178.087 178.042 0.045 RESID 81 (Q): CA 58.704 58.704 59.511 -0.807 RESID 81 (Q): CB 28.913 28.913 27.989 0.924 RESID 81 (Q): H 7.496 7.496 7.653 -0.157 RESID 82 (R): N 120.341 120.341 118.638 1.703 RESID 82 (R): HA 3.386 3.386 3.881 -0.495 RESID 82 (R): C 175.551 175.551 178.611 -3.060 RESID 82 (R): CA 60.338 60.338 58.468 1.870 RESID 82 (R): CB 29.903 29.903 28.941 0.962 RESID 82 (R): H 8.353 8.353 7.419 0.934 RESID 83 (E): N 119.915 119.915 119.906 0.009 RESID 83 (E): HA 4.100 4.100 4.061 0.039 RESID 83 (E): C 178.015 178.015 179.082 -1.067 RESID 83 (E): CA 59.418 59.418 59.542 -0.124 RESID 83 (E): CB 29.038 29.038 29.419 -0.381 RESID 83 (E): H 8.048 8.048 8.174 -0.126 RESID 84 (T): N 117.730 117.730 115.926 1.804 RESID 84 (T): HA 3.716 3.716 4.060 -0.344 RESID 84 (T): C 174.492 174.492 177.092 -2.600 RESID 84 (T): CA 66.232 66.232 67.159 -0.927 RESID 84 (T): CB 68.511 68.511 68.813 -0.302 RESID 84 (T): H 7.671 7.671 8.177 -0.506 RESID 85 (I): N 124.588 124.588 122.955 1.633 RESID 85 (I): HA 2.742 2.742 4.121 -1.379 RESID 85 (I): C 175.612 175.612 177.132 -1.520 RESID 85 (I): CA 63.623 63.623 64.553 -0.930 RESID 85 (I): CB 38.017 38.017 38.096 -0.079 RESID 85 (I): H 6.983 6.983 8.287 -1.304 RESID 86 (F): N 116.293 116.293 117.974 -1.681 RESID 86 (F): HA 4.204 4.204 4.580 -0.376 RESID 86 (F): C 177.062 177.062 175.824 1.238 RESID 86 (F): CA 59.315 59.315 60.014 -0.699 RESID 86 (F): CB 36.873 36.873 40.370 -3.497 RESID 86 (F): H 8.145 8.145 8.440 -0.294 RESID 87 (S): N 114.633 114.633 114.852 -0.219 RESID 87 (S): HA 4.390 4.390 4.460 -0.070 RESID 87 (S): C 174.046 174.046 175.353 -1.307 RESID 87 (S): CA 60.671 60.671 59.681 0.990 RESID 87 (S): CB 63.237 63.237 64.165 -0.928 RESID 87 (S): H 7.833 7.833 8.448 -0.615 RESID 88 (R): N 121.555 121.555 121.252 0.303 RESID 88 (R): HA 4.465 4.465 3.897 0.568 RESID 88 (R): C 173.240 173.240 175.545 -2.305 RESID 88 (R): CA 55.084 55.084 58.547 -3.463 RESID 88 (R): CB 30.441 30.441 31.302 -0.861 RESID 88 (R): H 7.616 7.616 8.033 -0.417 RESID 89 (W): N 120.876 120.876 114.566 6.310 RESID 89 (W): HA 5.433 5.433 4.923 0.510 RESID 89 (W): C 173.605 173.605 173.600 0.005 RESID 89 (W): CA 51.065 51.065 56.351 -5.286 RESID 89 (W): CB 33.355 33.355 30.223 3.132 RESID 89 (W): H 7.608 7.608 7.636 -0.028 RESID 90 (P): HA 4.485 4.485 4.804 -0.319 RESID 90 (P): C 175.311 175.311 176.910 -1.599 RESID 90 (P): CA 61.694 61.694 64.239 -2.545 RESID 90 (P): CB 34.413 34.413 32.819 1.594 RESID 91 (G): N 114.281 114.281 107.069 7.212 RESID 91 (G): C 171.114 171.114 173.191 -2.077 RESID 91 (G): CA 46.487 46.487 44.503 1.984 RESID 91 (G): H 9.473 9.473 8.088 1.385 RESID 92 (P): HA 4.527 4.527 4.346 0.181 RESID 92 (P): C 173.803 173.803 177.702 -3.899 RESID 92 (P): CA 63.037 63.037 64.062 -1.026 RESID 92 (P): CB 29.092 29.092 32.294 -3.202 RESID 93 (V): N 125.784 125.784 115.684 10.100 RESID 93 (V): HA 4.258 4.258 3.797 0.461 RESID 93 (V): C 171.889 171.889 174.966 -3.077 RESID 93 (V): CA 62.170 62.170 61.401 0.769 RESID 93 (V): CB 34.234 34.234 32.866 1.368 RESID 93 (V): H 8.807 8.807 7.454 1.353 RESID 94 (T): N 129.210 129.210 123.030 6.180 RESID 94 (T): HA 4.978 4.978 4.354 0.624 RESID 94 (T): C 171.973 171.973 173.359 -1.386 RESID 94 (T): CA 60.880 60.880 62.742 -1.862 RESID 94 (T): CB 69.782 69.782 69.939 -0.157 RESID 94 (T): H 8.902 8.902 8.410 0.492 RESID 95 (F): N 125.763 125.763 123.137 2.626 RESID 95 (F): HA 5.570 5.570 4.912 0.658 RESID 95 (F): C 174.118 174.118 174.618 -0.500 RESID 95 (F): CA 56.558 56.558 56.212 0.346 RESID 95 (F): CB 44.415 44.415 42.980 1.435 RESID 95 (F): H 9.750 9.750 8.156 1.594 RESID 96 (V): N 122.662 122.662 121.382 1.280 RESID 96 (V): HA 4.527 4.527 4.397 0.130 RESID 96 (V): C 174.794 174.794 175.187 -0.393 RESID 96 (V): CA 62.134 62.134 62.100 0.034 RESID 96 (V): CB 32.127 32.127 31.415 0.712 RESID 96 (V): H 8.896 8.896 8.434 0.462 RESID 97 (F): N 132.248 132.248 128.032 4.216 RESID 97 (F): HA 4.857 4.857 4.889 -0.032 RESID 97 (F): C 171.456 171.456 174.132 -2.676 RESID 97 (F): CA 55.502 55.502 56.150 -0.648 RESID 97 (F): CB 42.120 42.120 40.205 1.915 RESID 97 (F): H 9.319 9.319 8.444 0.875 RESID 98 (P): HA 3.884 3.884 4.780 -0.896 RESID 98 (P): C 172.793 172.793 175.840 -3.047 RESID 98 (P): CA 63.497 63.497 62.299 1.198 RESID 98 (P): CB 32.208 32.208 31.317 0.891 RESID 99 (A): N 126.126 126.126 128.570 -2.444 RESID 99 (A): HA 5.181 5.181 4.291 0.890 RESID 99 (A): C 173.850 173.850 176.093 -2.243 RESID 99 (A): CA 48.477 48.477 49.416 -0.939 RESID 99 (A): CB 20.123 20.123 18.829 1.294 RESID 99 (A): H 8.243 8.243 8.031 0.212 RESID 100 (P): C 175.808 175.808 177.270 -1.462 RESID 100 (P): CA 61.719 61.719 62.724 -1.005 RESID 100 (P): CB 33.022 33.022 32.365 0.657 RESID 101 (A): N 123.863 123.863 124.391 -0.528 RESID 101 (A): HA 4.009 4.009 3.987 0.022 RESID 101 (A): C 176.502 176.502 178.167 -1.665 RESID 101 (A): CA 54.332 54.332 54.338 -0.006 RESID 101 (A): CB 18.247 18.247 18.297 -0.050 RESID 101 (A): H 8.817 8.817 8.413 0.404 RESID 102 (T): N 135.451 135.451 109.446 26.005 RESID 102 (T): HA 3.883 3.883 4.088 -0.205 RESID 102 (T): C 174.834 174.834 175.096 -0.262 RESID 102 (T): CA 61.910 61.910 63.556 -1.645 RESID 102 (T): CB 68.732 68.732 68.436 0.296 RESID 102 (T): H 6.937 6.937 7.840 -0.903 RESID 103 (T): N 125.315 125.315 116.146 9.169 RESID 103 (T): HA 4.283 4.283 4.374 -0.091 RESID 103 (T): C 170.368 170.368 173.358 -2.990 RESID 103 (T): CA 62.058 62.058 59.962 2.096 RESID 103 (T): CB 68.276 68.276 69.323 -1.046 RESID 103 (T): H 7.700 7.700 7.414 0.286 RESID 104 (P): C 176.665 176.665 175.945 0.720 RESID 104 (P): CA 62.856 62.856 63.484 -0.628 RESID 104 (P): CB 30.340 30.340 32.404 -2.064 RESID 105 (R): N 123.437 123.437 115.384 8.053 RESID 105 (R): HA 4.698 4.698 4.384 0.314 RESID 105 (R): C 177.178 177.178 176.539 0.639 RESID 105 (R): CA 55.813 55.813 56.291 -0.478 RESID 105 (R): CB 30.248 30.248 30.541 -0.293 RESID 105 (R): H 8.871 8.871 7.858 1.013 RESID 106 (W): N 115.137 115.137 119.694 -4.557 RESID 106 (W): HA 4.473 4.473 4.610 -0.137 RESID 106 (W): C 173.869 173.869 176.218 -2.349 RESID 106 (W): CA 58.917 58.917 58.256 0.661 RESID 106 (W): CB 25.124 25.124 28.963 -3.839 RESID 106 (W): H 6.556 6.556 7.584 -1.028 RESID 107 (L): N 119.252 119.252 114.040 5.212 RESID 107 (L): HA 4.663 4.663 4.598 0.065 RESID 107 (L): C 175.213 175.213 177.029 -1.816 RESID 107 (L): CA 53.023 53.023 56.359 -3.336 RESID 107 (L): CB 45.941 45.941 40.934 5.007 RESID 107 (L): H 7.048 7.048 7.576 -0.528 RESID 108 (T): N 106.849 106.849 110.926 -4.077 RESID 108 (T): HA 4.240 4.240 4.684 -0.444 RESID 108 (T): C 178.353 178.353 174.885 3.468 RESID 108 (T): CA 63.325 63.325 62.614 0.711 RESID 108 (T): CB 69.149 69.149 71.847 -2.698 RESID 108 (T): H 7.240 7.240 7.501 -0.261 RESID 109 (G): N 113.488 113.488 109.936 3.552 RESID 109 (G): C 174.689 174.689 173.748 0.941 RESID 109 (G): CA 46.182 46.182 46.638 -0.456 RESID 109 (G): H 8.415 8.415 8.575 -0.160 RESID 110 (R): N 124.617 124.617 117.009 7.608 RESID 110 (R): HA 4.258 4.258 4.370 -0.112 RESID 110 (R): C 173.194 173.194 174.245 -1.051 RESID 110 (R): CA 56.244 56.244 56.449 -0.205 RESID 110 (R): CB 29.134 29.134 31.439 -2.305 RESID 110 (R): H 8.609 8.609 7.874 0.735 RESID 111 (F): N 122.359 122.359 118.065 4.294 RESID 111 (F): HA 4.569 4.569 4.626 -0.057 RESID 111 (F): C 173.290 173.290 175.419 -2.129 RESID 111 (F): CA 57.377 57.377 56.564 0.813 RESID 111 (F): CB 40.943 40.943 40.295 0.648 RESID 111 (F): H 7.214 7.214 7.839 -0.625 RESID 112 (D): N 123.218 123.218 118.452 4.766 RESID 112 (D): HA 5.128 5.128 4.781 0.347 RESID 112 (D): C 173.995 173.995 174.780 -0.785 RESID 112 (D): CA 52.968 52.968 52.926 0.042 RESID 112 (D): CB 39.898 39.898 38.963 0.935 RESID 112 (D): H 8.633 8.633 8.700 -0.067 RESID 113 (S): N 113.789 113.789 113.352 0.437 RESID 113 (S): HA 5.201 5.201 5.475 -0.274 RESID 113 (S): C 170.482 170.482 172.630 -2.148 RESID 113 (S): CA 56.655 56.655 57.602 -0.947 RESID 113 (S): CB 66.545 66.545 66.300 0.245 RESID 113 (S): H 7.334 7.334 7.474 -0.140 RESID 114 (L): N 123.585 123.585 115.109 8.476 RESID 114 (L): HA 4.607 4.607 4.874 -0.267 RESID 114 (L): C 172.006 172.006 175.058 -3.052 RESID 114 (L): CA 54.393 54.393 54.686 -0.293 RESID 114 (L): CB 47.897 47.897 45.385 2.512 RESID 114 (L): H 9.596 9.596 8.708 0.888 RESID 115 (A): N 134.098 134.098 124.029 10.069 RESID 115 (A): HA 5.040 5.040 4.596 0.444 RESID 115 (A): C 174.244 174.244 176.266 -2.022 RESID 115 (A): CA 50.771 50.771 52.175 -1.404 RESID 115 (A): CB 20.440 20.440 18.887 1.553 RESID 115 (A): H 8.710 8.710 8.868 -0.158 RESID 116 (V): N 114.917 114.917 123.355 -8.438 RESID 116 (V): HA 5.804 5.804 4.916 0.888 RESID 116 (V): C 173.384 173.384 173.505 -0.121 RESID 116 (V): CA 58.466 58.466 59.830 -1.364 RESID 116 (V): CB 35.919 35.919 35.860 0.059 RESID 116 (V): H 9.200 9.200 8.586 0.614 RESID 117 (R): N 123.415 123.415 123.766 -0.351 RESID 117 (R): HA 4.957 4.957 4.861 0.096 RESID 117 (R): C 171.643 171.643 173.739 -2.096 RESID 117 (R): CA 57.332 57.332 55.177 2.155 RESID 117 (R): CB 37.434 37.434 35.032 2.402 RESID 117 (R): H 8.914 8.914 8.851 0.063 RESID 118 (V): HA 3.768 3.768 5.147 -1.379 RESID 118 (V): C 172.451 172.451 175.090 -2.639 RESID 118 (V): CA 60.850 60.850 61.068 -0.218 RESID 118 (V): CB 30.634 30.634 34.183 -3.549 RESID 119 (T): N 119.817 119.817 121.218 -1.401 RESID 119 (T): HA 4.445 4.445 4.717 -0.272 RESID 119 (T): C 169.695 169.695 172.416 -2.721 RESID 119 (T): CA 60.303 60.303 60.093 0.210 RESID 119 (T): CB 69.547 69.547 71.242 -1.695 RESID 119 (T): H 7.220 7.220 8.727 -1.507 RESID 120 (D): N 123.103 123.103 124.593 -1.490 RESID 120 (D): HA 4.430 4.430 4.896 -0.466 RESID 120 (D): C 176.222 176.222 174.452 1.770 RESID 120 (D): CA 51.852 51.852 54.045 -2.193 RESID 120 (D): CB 41.222 41.222 40.469 0.753 RESID 120 (D): H 8.543 8.543 8.691 -0.148 RESID 121 (H): N 130.229 130.229 119.880 10.349 RESID 121 (H): C 173.663 173.663 173.335 0.328 RESID 121 (H): CA 56.695 56.695 56.343 0.352 RESID 121 (H): CB 31.574 31.574 30.310 1.264 RESID 121 (H): H 8.748 8.748 8.457 0.291 RESID 122 (P): HA 3.819 3.819 4.639 -0.820 RESID 122 (P): C 173.058 173.058 177.241 -4.183 RESID 122 (P): CA 65.226 65.226 61.666 3.560 RESID 122 (P): CB 32.133 32.133 32.950 -0.817 RESID 123 (L): N 123.630 123.630 120.214 3.416 RESID 123 (L): HA 4.275 4.275 4.229 0.046 RESID 123 (L): C 176.924 176.924 178.160 -1.236 RESID 123 (L): CA 57.006 57.006 55.695 1.311 RESID 123 (L): CB 42.237 42.237 41.803 0.433 RESID 123 (L): H 8.740 8.740 8.557 0.183 RESID 124 (V): N 121.948 121.948 118.698 3.250 RESID 124 (V): HA 3.185 3.185 3.809 -0.624 RESID 124 (V): C 176.687 176.687 178.075 -1.388 RESID 124 (V): CA 66.715 66.715 65.294 1.421 RESID 124 (V): CB 31.223 31.223 31.080 0.143 RESID 124 (V): H 7.485 7.485 7.761 -0.276 RESID 125 (V): N 120.958 120.958 118.622 2.336 RESID 125 (V): HA 3.130 3.130 3.652 -0.522 RESID 125 (V): C 175.870 175.870 177.696 -1.826 RESID 125 (V): CA 67.653 67.653 66.356 1.297 RESID 125 (V): CB 31.800 31.800 29.854 1.946 RESID 125 (V): H 8.539 8.539 7.398 1.141 RESID 126 (A): N 121.912 121.912 123.029 -1.117 RESID 126 (A): HA 3.986 3.986 3.959 0.027 RESID 126 (A): C 179.476 179.476 180.079 -0.603 RESID 126 (A): CA 55.299 55.299 55.238 0.061 RESID 126 (A): CB 18.011 18.011 18.048 -0.037 RESID 126 (A): H 7.445 7.445 8.277 -0.832 RESID 127 (L): N 123.493 123.493 118.941 4.552 RESID 127 (L): HA 3.956 3.956 4.194 -0.238 RESID 127 (L): C 176.544 176.544 178.573 -2.029 RESID 127 (L): CA 58.538 58.538 57.991 0.547 RESID 127 (L): CB 42.361 42.361 41.538 0.823 RESID 127 (L): H 8.669 8.669 7.908 0.761 RESID 128 (C): N 118.765 118.765 118.511 0.254 RESID 128 (C): HA 4.196 4.196 4.383 -0.187 RESID 128 (C): C 177.798 177.798 177.545 0.253 RESID 128 (C): CA 65.208 65.208 63.045 2.163 RESID 128 (C): CB 26.945 26.945 26.893 0.052 RESID 128 (C): H 9.001 9.001 8.884 0.117 RESID 129 (Q): N 122.609 122.609 121.012 1.597 RESID 129 (Q): HA 3.804 3.804 4.005 -0.201 RESID 129 (Q): C 176.678 176.678 178.171 -1.493 RESID 129 (Q): CA 59.381 59.381 58.707 0.674 RESID 129 (Q): CB 28.109 28.109 27.338 0.771 RESID 129 (Q): H 8.853 8.853 9.029 -0.176 RESID 130 (A): N 122.827 122.827 122.652 0.175 RESID 130 (A): HA 4.057 4.057 4.088 -0.031 RESID 130 (A): C 177.984 177.984 179.679 -1.695 RESID 130 (A): CA 54.528 54.528 54.504 0.024 RESID 130 (A): CB 18.767 18.767 18.114 0.653 RESID 130 (A): H 7.779 7.779 7.715 0.064 RESID 131 (Y): N 120.835 120.835 118.603 2.232 RESID 131 (Y): HA 4.449 4.449 4.128 0.321 RESID 131 (Y): C 175.445 175.445 176.508 -1.063 RESID 131 (Y): CA 57.732 57.732 60.476 -2.744 RESID 131 (Y): CB 39.526 39.526 38.895 0.631 RESID 131 (Y): H 8.961 8.961 8.058 0.903 RESID 132 (G): N 105.241 105.241 105.490 -0.249 RESID 132 (G): C 171.502 171.502 173.922 -2.420 RESID 132 (G): CA 44.783 44.783 45.250 -0.467 RESID 132 (G): H 8.031 8.031 8.415 -0.384 RESID 133 (K): N 120.840 120.840 119.408 1.432 RESID 133 (K): HA 4.594 4.594 4.778 -0.184 RESID 133 (K): C 169.249 169.249 173.927 -4.678 RESID 133 (K): CA 54.472 54.472 52.757 1.715 RESID 133 (K): CB 33.454 33.454 34.646 -1.192 RESID 133 (K): H 7.577 7.577 7.566 0.011 RESID 134 (P): HA 4.733 4.733 4.331 0.402 RESID 134 (P): C 171.449 171.449 175.602 -4.153 RESID 134 (P): CA 62.111 62.111 63.209 -1.098 RESID 134 (P): CB 33.825 33.825 32.298 1.527 RESID 135 (L): N 113.273 113.273 118.949 -5.676 RESID 135 (L): HA 4.799 4.799 4.850 -0.051 RESID 135 (L): C 177.456 177.456 175.267 2.189 RESID 135 (L): CA 52.729 52.729 53.544 -0.815 RESID 135 (L): CB 45.694 45.694 46.093 -0.398 RESID 135 (L): H 8.047 8.047 8.043 0.004 RESID 136 (V): N 121.108 121.108 122.020 -0.912 RESID 136 (V): HA 4.373 4.373 4.338 0.035 RESID 136 (V): C 174.541 174.541 174.582 -0.041 RESID 136 (V): CA 63.623 63.623 62.111 1.512 RESID 136 (V): CB 32.755 32.755 32.454 0.301 RESID 136 (V): H 7.445 7.445 8.876 -1.431 RESID 137 (S): N 122.661 122.661 121.076 1.585 RESID 137 (S): HA 4.884 4.884 5.014 -0.130 RESID 137 (S): C 172.078 172.078 173.709 -1.631 RESID 137 (S): CA 58.578 58.578 56.342 2.236 RESID 137 (S): CB 66.225 66.225 64.588 1.637 RESID 137 (S): H 8.949 8.949 8.573 0.376 RESID 138 (T): N 123.977 123.977 122.319 1.658 RESID 138 (T): HA 4.732 4.732 4.606 0.126 RESID 138 (T): C 171.239 171.239 173.624 -2.385 RESID 138 (T): CA 59.571 59.571 61.392 -1.821 RESID 138 (T): CB 69.570 69.570 72.496 -2.926 RESID 138 (T): H 8.361 8.361 9.054 -0.693 RESID 139 (S): HA 4.097 4.097 4.314 -0.217 RESID 139 (S): C 174.145 174.145 174.604 -0.459 RESID 139 (S): CA 60.310 60.310 59.327 0.983 RESID 139 (S): CB 63.580 63.580 63.925 -0.345 RESID 140 (A): N 127.002 127.002 127.251 -0.249 RESID 140 (A): HA 4.292 4.292 4.086 0.206 RESID 140 (A): C 171.873 171.873 175.854 -3.981 RESID 140 (A): CA 51.170 51.170 52.683 -1.513 RESID 140 (A): CB 17.031 17.031 17.400 -0.369 RESID 140 (A): H 8.890 8.890 8.729 0.161 RESID 141 (N): N 122.123 122.123 119.488 2.635 RESID 141 (N): HA 4.977 4.977 4.913 0.064 RESID 141 (N): C 173.216 173.216 173.334 -0.118 RESID 141 (N): CA 53.779 53.779 52.593 1.186 RESID 141 (N): CB 40.556 40.556 40.378 0.178 RESID 141 (N): H 7.493 7.493 8.048 -0.555 RESID 142 (L): N 123.208 123.208 118.540 4.668 RESID 142 (L): HA 4.275 4.275 4.733 -0.458 RESID 142 (L): C 176.482 176.482 176.998 -0.516 RESID 142 (L): CA 53.429 53.429 53.309 0.119 RESID 142 (L): CB 41.651 41.651 45.868 -4.217 RESID 142 (L): H 8.213 8.213 8.193 0.020 RESID 143 (S): N 117.319 117.319 114.084 3.235 RESID 143 (S): HA 3.992 3.992 4.373 -0.381 RESID 143 (S): C 175.186 175.186 175.430 -0.244 RESID 143 (S): CA 60.151 60.151 60.436 -0.285 RESID 143 (S): CB 62.682 62.682 63.615 -0.933 RESID 143 (S): H 8.935 8.935 8.375 0.560 RESID 144 (G): N 116.524 116.524 108.057 8.467 RESID 144 (G): C 172.244 172.244 173.217 -0.973 RESID 144 (G): CA 45.389 45.389 45.207 0.182 RESID 144 (G): H 8.898 8.898 8.132 0.766 RESID 145 (L): N 124.304 124.304 124.912 -0.608 RESID 145 (L): HA 4.782 4.782 4.797 -0.015 RESID 145 (L): C 172.917 172.917 174.883 -1.966 RESID 145 (L): CA 52.557 52.557 52.013 0.544 RESID 145 (L): CB 40.319 40.319 41.791 -1.472 RESID 145 (L): H 7.930 7.930 7.897 0.033 RESID 147 (P): C 175.700 175.700 176.199 -0.499 RESID 147 (P): CA 62.617 62.617 62.735 -0.118 RESID 147 (P): CB 32.576 32.576 32.615 -0.039 RESID 148 (C): N 122.919 122.919 118.945 3.974 RESID 148 (C): HA 4.473 4.473 4.808 -0.335 RESID 148 (C): C 174.213 174.213 175.353 -1.140 RESID 148 (C): CA 60.338 60.338 57.281 3.057 RESID 148 (C): CB 31.176 31.176 27.869 3.307 RESID 148 (C): H 8.380 8.380 8.284 0.096 RESID 149 (R): N 123.553 123.553 121.823 1.730 RESID 149 (R): HA 4.468 4.468 4.106 0.362 RESID 149 (R): C 173.394 173.394 175.439 -2.045 RESID 149 (R): CA 57.222 57.222 58.551 -1.329 RESID 149 (R): CB 32.420 32.420 30.559 1.861 RESID 149 (R): H 9.767 9.767 8.529 1.238 RESID 150 (T): N 108.055 108.055 106.026 2.029 RESID 150 (T): HA 4.905 4.905 4.229 0.676 RESID 150 (T): C 172.896 172.896 174.998 -2.102 RESID 150 (T): CA 58.419 58.419 59.029 -0.610 RESID 150 (T): CB 73.440 73.440 72.221 1.219 RESID 150 (T): H 7.056 7.056 7.171 -0.115 RESID 151 (V): N 122.603 122.603 116.699 5.904 RESID 151 (V): C 175.607 175.607 176.704 -1.097 RESID 151 (V): CA 66.251 66.251 65.187 1.064 RESID 151 (V): CB 31.676 31.676 31.106 0.570 RESID 151 (V): H 8.697 8.697 8.226 0.471 RESID 152 (D): N 120.304 120.304 119.366 0.938 RESID 152 (D): HA 4.208 4.208 4.412 -0.204 RESID 152 (D): C 178.056 178.056 178.628 -0.572 RESID 152 (D): CA 57.609 57.609 57.196 0.414 RESID 152 (D): CB 40.096 40.096 39.656 0.440 RESID 152 (D): H 8.060 8.060 8.433 -0.373 RESID 153 (E): N 122.287 122.287 120.741 1.546 RESID 153 (E): HA 3.974 3.974 4.183 -0.209 RESID 153 (E): C 177.497 177.497 178.762 -1.265 RESID 153 (E): CA 59.610 59.610 58.887 0.723 RESID 153 (E): CB 29.286 29.286 29.610 -0.324 RESID 153 (E): H 7.752 7.752 8.135 -0.383 RESID 154 (V): N 121.854 121.854 120.417 1.437 RESID 154 (V): HA 3.917 3.917 3.735 0.182 RESID 154 (V): C 176.989 176.989 177.819 -0.830 RESID 154 (V): CA 66.407 66.407 65.823 0.583 RESID 154 (V): CB 30.880 30.880 31.723 -0.843 RESID 154 (V): H 7.534 7.534 7.820 -0.286 RESID 155 (R): N 120.258 120.258 120.071 0.187 RESID 155 (R): HA 3.806 3.806 4.339 -0.533 RESID 155 (R): C 177.648 177.648 178.400 -0.752 RESID 155 (R): CA 58.904 58.904 59.230 -0.326 RESID 155 (R): CB 29.825 29.825 29.816 0.009 RESID 155 (R): H 8.180 8.180 7.928 0.252 RESID 156 (A): N 123.373 123.373 121.346 2.027 RESID 156 (A): HA 3.998 3.998 4.199 -0.201 RESID 156 (A): C 177.874 177.874 179.608 -1.734 RESID 156 (A): CA 54.785 54.785 54.073 0.712 RESID 156 (A): CB 18.125 18.125 18.339 -0.214 RESID 156 (A): H 7.762 7.762 8.109 -0.347 RESID 157 (Q): N 117.053 117.053 116.992 0.061 RESID 157 (Q): HA 3.898 3.898 4.314 -0.416 RESID 157 (Q): C 175.684 175.684 176.868 -1.184 RESID 157 (Q): CA 59.242 59.242 58.026 1.216 RESID 157 (Q): CB 30.256 30.256 30.025 0.231 RESID 157 (Q): H 7.542 7.542 8.292 -0.750 RESID 158 (F): N 115.624 115.624 116.200 -0.576 RESID 158 (F): HA 4.007 4.007 4.769 -0.762 RESID 158 (F): C 174.990 174.990 175.178 -0.188 RESID 158 (F): CA 58.835 58.835 58.541 0.293 RESID 158 (F): CB 38.720 38.720 41.745 -3.025 RESID 158 (F): H 8.819 8.819 8.434 0.385 RESID 159 (G): N 111.409 111.409 108.282 3.127 RESID 159 (G): C 173.290 173.290 174.559 -1.269 RESID 159 (G): CA 44.494 44.494 44.892 -0.398 RESID 159 (G): H 7.449 7.449 8.056 -0.607 RESID 160 (A): N 124.308 124.308 123.467 0.841 RESID 160 (A): HA 3.801 3.801 4.263 -0.462 RESID 160 (A): C 177.072 177.072 178.276 -1.204 RESID 160 (A): CA 55.117 55.117 54.562 0.555 RESID 160 (A): CB 18.583 18.583 19.129 -0.546 RESID 160 (A): H 8.404 8.404 7.707 0.697 RESID 161 (A): N 119.400 119.400 116.534 2.866 RESID 161 (A): HA 4.386 4.386 3.967 0.419 RESID 161 (A): C 176.067 176.067 176.228 -0.161 RESID 161 (A): CA 51.133 51.133 52.715 -1.582 RESID 161 (A): CB 18.726 18.726 18.074 0.652 RESID 161 (A): H 8.386 8.386 8.433 -0.047 RESID 162 (F): N 127.462 127.462 115.875 11.587 RESID 162 (F): HA 4.360 4.360 4.778 -0.418 RESID 162 (F): C 172.700 172.700 174.278 -1.578 RESID 162 (F): CA 57.939 57.939 58.858 -0.919 RESID 162 (F): CB 40.230 40.230 38.679 1.551 RESID 162 (F): H 7.581 7.581 7.954 -0.373 RESID 163 (P): HA 4.335 4.335 4.051 0.284 RESID 163 (P): C 173.089 173.089 175.007 -1.918 RESID 163 (P): CA 63.211 63.211 62.731 0.480 RESID 163 (P): CB 31.047 31.047 29.576 1.471 RESID 164 (V): N 124.556 124.556 112.890 11.666 RESID 164 (V): HA 4.954 4.954 4.455 0.499 RESID 164 (V): C 173.228 173.228 174.362 -1.134 RESID 164 (V): CA 58.672 58.672 59.531 -0.859 RESID 164 (V): CB 35.060 35.060 35.240 -0.180 RESID 164 (V): H 8.047 8.047 7.469 0.578 RESID 165 (V): N 132.621 132.621 118.925 13.696 RESID 165 (V): HA 4.383 4.383 4.558 -0.175 RESID 165 (V): C 171.674 171.674 174.167 -2.493 RESID 165 (V): CA 59.631 59.631 59.696 -0.065 RESID 165 (V): CB 32.569 32.569 30.910 1.659 RESID 165 (V): H 8.854 8.854 8.534 0.320 RESID 166 (P): HA 4.116 4.116 4.103 0.013 RESID 166 (P): C 174.005 174.005 176.639 -2.634 RESID 166 (P): CA 62.670 62.670 63.620 -0.950 RESID 166 (P): CB 32.127 32.127 32.352 -0.225 RESID 167 (G): N 106.326 106.326 109.249 -2.923 RESID 167 (G): C 170.058 170.058 172.510 -2.452 RESID 167 (G): CA 44.270 44.270 44.480 -0.210 RESID 167 (G): H 7.099 7.099 7.685 -0.586 RESID 168 (E): N 119.375 119.375 122.692 -3.317 RESID 168 (E): HA 4.939 4.939 4.393 0.546 RESID 168 (E): C 176.492 176.492 175.580 0.912 RESID 168 (E): CA 54.669 54.669 56.503 -1.834 RESID 168 (E): CB 32.544 32.544 30.613 1.931 RESID 168 (E): H 8.534 8.534 8.413 0.121 RESID 169 (T): N 113.112 113.112 114.072 -0.960 RESID 169 (T): HA 4.436 4.436 4.499 -0.063 RESID 169 (T): C 173.498 173.498 175.473 -1.975 RESID 169 (T): CA 61.481 61.481 61.088 0.393 RESID 169 (T): CB 70.152 70.152 71.018 -0.866 RESID 169 (T): H 8.724 8.724 8.071 0.653 RESID 170 (G): N 108.019 108.019 111.249 -3.230 RESID 170 (G): C 173.724 173.724 175.220 -1.496 RESID 170 (G): CA 46.089 46.089 45.573 0.516 RESID 170 (G): H 8.407 8.407 8.667 -0.260 RESID 171 (G): N 108.426 108.426 107.671 0.755 RESID 171 (G): C 173.321 173.321 175.183 -1.862 RESID 171 (G): CA 45.900 45.900 45.122 0.778 RESID 171 (G): H 7.918 7.918 8.350 -0.432 RESID 172 (R): N 121.603 121.603 119.006 2.597 RESID 172 (R): HA 4.282 4.282 4.298 -0.016 RESID 172 (R): C 175.010 175.010 175.378 -0.368 RESID 172 (R): CA 56.194 56.194 55.665 0.529 RESID 172 (R): CB 30.604 30.604 29.730 0.874 RESID 172 (R): H 8.005 8.005 8.213 -0.208 RESID 173 (L): N 123.359 123.359 116.715 6.644 RESID 173 (L): HA 4.197 4.197 3.914 0.283 RESID 173 (L): C 175.601 175.601 176.193 -0.592 RESID 173 (L): CA 56.128 56.128 55.729 0.399 RESID 173 (L): CB 42.844 42.844 41.609 1.234 RESID 173 (L): H 8.458 8.458 7.928 0.530 RESID 174 (N): N 118.703 118.703 117.037 1.666 RESID 174 (N): HA 5.082 5.082 5.026 0.056 RESID 174 (N): C 170.928 170.928 173.989 -3.061 RESID 174 (N): CA 51.065 51.065 51.625 -0.560 RESID 174 (N): CB 39.723 39.723 39.923 -0.200 RESID 174 (N): H 7.920 7.920 8.488 -0.568 RESID 175 (P): HA 5.107 5.107 4.332 0.775 RESID 175 (P): C 174.798 174.798 176.001 -1.203 RESID 175 (P): CA 62.540 62.540 63.877 -1.337 RESID 175 (P): CB 32.325 32.325 32.121 0.204 RESID 176 (S): N 119.226 119.226 111.496 7.730 RESID 176 (S): HA 4.107 4.107 4.614 -0.507 RESID 176 (S): C 173.269 173.269 173.443 -0.174 RESID 176 (S): CA 59.755 59.755 57.104 2.651 RESID 176 (S): CB 64.075 64.075 65.952 -1.877 RESID 176 (S): H 8.429 8.429 7.500 0.929 RESID 177 (E): N 127.233 127.233 119.156 8.077 RESID 177 (E): HA 4.527 4.527 4.494 0.033 RESID 177 (E): C 172.752 172.752 175.299 -2.547 RESID 177 (E): CA 56.133 56.133 56.168 -0.035 RESID 177 (E): CB 31.251 31.251 31.431 -0.180 RESID 177 (E): H 8.075 8.075 8.424 -0.349 RESID 178 (I): N 124.536 124.536 116.518 8.018 RESID 178 (I): HA 4.773 4.773 4.624 0.149 RESID 178 (I): C 174.097 174.097 175.556 -1.459 RESID 178 (I): CA 60.257 60.257 60.457 -0.200 RESID 178 (I): CB 39.202 39.202 38.707 0.495 RESID 178 (I): H 8.388 8.388 7.863 0.525 RESID 179 (R): N 127.001 127.001 125.790 1.211 RESID 179 (R): HA 4.888 4.888 4.728 0.160 RESID 179 (R): C 173.066 173.066 174.462 -1.396 RESID 179 (R): CA 53.857 53.857 54.145 -0.288 RESID 179 (R): CB 35.040 35.040 34.564 0.476 RESID 179 (R): H 8.859 8.859 8.371 0.488 RESID 180 (D): N 123.986 123.986 121.031 2.955 RESID 180 (D): HA 4.450 4.450 4.655 -0.205 RESID 180 (D): C 176.171 176.171 176.741 -0.570 RESID 180 (D): CA 54.502 54.502 53.872 0.630 RESID 180 (D): CB 43.459 43.459 41.114 2.345 RESID 180 (D): H 8.727 8.727 8.796 -0.069 RESID 181 (A): N 130.994 130.994 129.687 1.307 RESID 181 (A): HA 3.517 3.517 3.952 -0.435 RESID 181 (A): C 175.373 175.373 178.601 -3.228 RESID 181 (A): CA 55.196 55.196 54.228 0.967 RESID 181 (A): CB 18.266 18.266 18.338 -0.072 RESID 181 (A): H 8.741 8.741 8.387 0.354 RESID 182 (L): N 114.377 114.377 117.213 -2.836 RESID 182 (L): HA 4.019 4.019 4.082 -0.063 RESID 182 (L): C 178.118 178.118 178.783 -0.665 RESID 182 (L): CA 56.586 56.586 57.420 -0.834 RESID 182 (L): CB 41.092 41.092 41.274 -0.182 RESID 182 (L): H 8.324 8.324 7.664 0.660 RESID 183 (T): N 107.179 107.179 111.429 -4.250 RESID 183 (T): HA 4.397 4.397 4.276 0.121 RESID 183 (T): C 175.103 175.103 176.276 -1.173 RESID 183 (T): CA 61.290 61.290 62.783 -1.493 RESID 183 (T): CB 71.039 71.039 70.923 0.116 RESID 183 (T): H 7.582 7.582 7.590 -0.008 RESID 184 (G): N 112.846 112.846 112.118 0.728 RESID 184 (G): C 172.192 172.192 174.323 -2.131 RESID 184 (G): CA 45.794 45.794 45.404 0.390 RESID 184 (G): H 8.382 8.382 7.889 0.493 RESID 185 (E): N 122.081 122.081 118.420 3.661 RESID 185 (E): HA 4.180 4.180 4.010 0.170 RESID 185 (E): C 174.503 174.503 176.182 -1.679 RESID 185 (E): CA 55.488 55.488 57.266 -1.778 RESID 185 (E): CB 31.102 31.102 29.506 1.596 RESID 185 (E): H 7.937 7.937 7.594 0.343 RESID 186 (L): N 122.997 122.997 121.360 1.637 RESID 186 (L): HA 4.271 4.271 4.731 -0.460 RESID 186 (L): C 175.746 175.746 176.865 -1.119 RESID 186 (L): CA 56.077 56.077 53.983 2.095 RESID 186 (L): CB 41.827 41.827 43.091 -1.264 RESID 186 (L): H 8.615 8.615 8.195 0.420 RESID 187 (F): N 127.401 127.401 118.370 9.031 RESID 187 (F): HA 4.390 4.390 4.542 -0.152 RESID 187 (F): C 173.366 173.366 175.974 -2.608 RESID 187 (F): CA 57.746 57.746 59.004 -1.258 RESID 187 (F): CB 40.835 40.835 39.207 1.628 RESID 187 (F): H 8.798 8.798 8.309 0.489 RESID 188 (R): N 127.470 127.470 122.158 5.312 RESID 188 (R): HA 4.174 4.174 4.359 -0.185 RESID 188 (R): C 173.290 173.290 175.783 -2.493 RESID 188 (R): CA 55.338 55.338 57.081 -1.743 RESID 188 (R): CB 31.080 31.080 30.927 0.152 RESID 188 (R): H 8.019 8.019 7.891 0.128 RESID 189 (Q): N 124.578 124.578 123.617 0.961 RESID 189 (Q): HA 4.071 4.071 4.397 -0.326 RESID 189 (Q): C 173.819 173.819 175.061 -1.242 RESID 189 (Q): CA 55.784 55.784 55.914 -0.130 RESID 189 (Q): CB 29.808 29.808 29.658 0.150 RESID 189 (Q): H 8.174 8.174 8.579 -0.405 N HA C CA CB H RESID 4 (N): 2.554 0.121 -3.144 -1.729 0.304 -0.026 RESID 5 (L): 2.869 -0.004 -2.099 -0.891 0.250 0.053 RESID 6 (Q): 3.377 0.095 -2.994 -1.441 0.369 0.173 RESID 7 (R): 2.939 0.021 -1.843 -0.996 -0.291 0.085 RESID 8 (D): 2.369 -0.219 -1.807 -1.214 -0.017 -0.091 RESID 9 (A): 2.935 -0.001 -0.495 -0.501 0.339 0.226 RESID 10 (I): 3.076 -0.227 -2.620 2.228 0.974 0.284 RESID 11 (A): 0.432 -0.099 -0.443 0.102 -0.566 -0.727 RESID 12 (A): -0.172 0.191 -0.291 -0.313 -0.752 -0.527 RESID 13 (A): 1.302 -0.358 -1.989 -0.487 -0.240 -0.104 RESID 14 (I): 6.109 -0.619 -1.435 0.542 0.192 -0.011 RESID 15 (D): -0.700 0.005 -1.388 0.162 -0.516 -1.035 RESID 16 (V): 1.748 -0.251 -0.309 0.307 -0.489 -0.706 RESID 17 (L): 1.700 0.555 3.127 -1.007 -1.027 0.396 RESID 18 (N): 5.797 0.155 -2.480 -0.805 -1.161 0.493 RESID 19 (E): 4.097 0.184 -2.993 -1.363 -0.802 -0.890 RESID 20 (E): -4.576 -0.087 -1.561 0.259 -1.197 -0.539 RESID 21 (R): -2.319 0.179 -0.947 -0.555 1.589 -0.969 RESID 22 (V): -0.905 -0.111 -1.624 0.710 -0.048 -0.777 RESID 23 (I): -5.228 0.073 -1.439 -0.035 1.228 -0.585 RESID 24 (A): 0.626 1.477 -1.090 -2.574 2.871 -0.141 RESID 25 (Y): -5.067 0.271 -4.148 -1.332 -6.634 0.289 RESID 26 (P): ----- -1.203 -3.144 -0.129 -1.737 ----- RESID 27 (T): -7.620 -0.731 -3.125 -0.828 -2.270 -2.361 RESID 28 (E): 1.063 ----- -1.066 5.386 -0.803 1.466 RESID 29 (A): 0.447 0.425 0.531 0.253 1.863 1.399 RESID 30 (V): -8.939 0.479 1.346 -2.341 1.381 -0.400 RESID 31 (F): -3.370 -0.031 -2.110 0.108 -0.828 0.531 RESID 32 (G): -1.706 ----- -0.062 -1.401 ----- 1.957 RESID 33 (V): -1.583 0.241 0.050 0.391 -0.758 -0.095 RESID 34 (G): 0.088 ----- -2.385 1.954 ----- -0.138 RESID 35 (C): -5.851 -0.055 -3.053 -0.616 0.318 -1.537 RESID 36 (D): 1.078 ----- -0.394 0.444 1.097 0.132 RESID 37 (P): ----- 0.321 -1.115 0.571 0.559 ----- RESID 38 (D): -2.654 0.516 -0.477 -0.765 2.009 -0.389 RESID 39 (S): 1.903 -0.118 -3.070 -1.903 -4.206 -0.622 RESID 40 (E): 8.443 ----- -1.382 0.192 -0.552 -0.609 RESID 41 (T): 0.396 -0.524 -1.200 0.753 0.360 -0.175 RESID 42 (A): 2.796 -0.269 -2.176 0.600 1.226 0.542 RESID 43 (V): 0.594 0.399 -0.501 0.467 -1.059 0.783 RESID 44 (M): 0.970 0.336 0.957 -1.813 -2.813 0.758 RESID 45 (R): 3.215 0.063 -0.495 0.599 -0.612 -0.301 RESID 46 (L): 5.991 -0.170 -2.191 1.689 -0.657 0.249 RESID 47 (L): 3.569 -0.142 0.235 1.162 -2.100 0.747 RESID 48 (E): 1.439 -0.044 0.266 0.333 -0.461 0.333 RESID 49 (L): 6.146 -0.219 -1.072 0.859 0.395 0.208 RESID 50 (K): -2.662 -0.082 -2.703 -0.836 -1.085 0.112 RESID 51 (Q): 4.251 0.624 -2.231 -0.141 -0.634 0.143 RESID 52 (R): 5.211 0.554 -2.298 -4.702 4.849 -0.209 RESID 53 (P): ----- -0.549 -0.278 -2.051 1.135 ----- RESID 54 (V): 5.948 1.062 -1.854 -2.237 0.414 0.901 RESID 55 (D): 0.404 -0.392 -2.333 -0.988 0.340 0.144 RESID 56 (K): 0.456 0.152 -0.922 2.429 -0.226 -0.990 RESID 57 (G): -0.765 ----- -3.597 -0.831 ----- -0.925 RESID 58 (L): 1.077 0.210 -2.473 -2.105 5.264 0.535 RESID 59 (I): 3.849 0.021 -0.328 0.237 -6.037 -0.097 RESID 60 (L): -2.149 0.401 -1.974 -0.692 -0.454 0.081 RESID 61 (I): 1.543 0.101 -2.630 0.044 1.587 0.861 RESID 62 (A): -5.461 0.379 -1.364 0.604 2.722 -0.789 RESID 63 (A): -2.867 -0.700 -0.386 0.641 0.933 -0.730 RESID 64 (N): -6.664 -0.447 -2.745 0.028 0.410 -0.819 RESID 65 (Y): -0.987 -0.392 -1.408 -0.642 1.068 0.336 RESID 66 (E): 0.525 -0.592 0.008 0.931 -0.407 -0.349 RESID 67 (Q): 1.817 -0.438 -1.183 1.317 0.219 -0.217 RESID 68 (L): -3.583 -0.448 -2.260 -0.202 1.452 -0.794 RESID 69 (K): 0.262 ----- -3.329 1.645 -1.944 -1.109 RESID 70 (P): ----- -0.486 -0.579 1.501 -0.882 ----- RESID 71 (Y): -6.351 -0.550 -0.041 -0.251 0.214 0.142 RESID 72 (I): -4.380 0.586 -3.218 0.161 0.603 -0.013 RESID 73 (D): -1.400 0.411 -3.681 -2.280 -0.390 -0.153 RESID 74 (D): 5.473 0.310 2.361 -2.095 1.456 -0.202 RESID 75 (T): 1.213 -0.271 -1.516 0.898 0.895 0.837 RESID 76 (M): 3.154 -0.061 -0.645 0.263 -4.443 1.155 RESID 77 (L): 0.767 0.113 1.285 0.349 -0.125 -0.209 RESID 78 (T): -1.733 -0.059 -0.121 0.055 0.164 1.116 RESID 79 (D): 0.692 -0.219 -0.697 0.633 -1.064 0.113 RESID 80 (V): 0.726 -0.037 0.134 -0.024 -0.124 0.438 RESID 81 (Q): 4.223 -0.196 0.045 -0.807 0.924 -0.157 RESID 82 (R): 1.703 -0.495 -3.060 1.870 0.962 0.934 RESID 83 (E): 0.009 0.039 -1.067 -0.124 -0.381 -0.126 RESID 84 (T): 1.804 -0.344 -2.600 -0.927 -0.302 -0.506 RESID 85 (I): 1.633 -1.379 -1.520 -0.930 -0.079 -1.304 RESID 86 (F): -1.681 -0.376 1.238 -0.699 -3.497 -0.294 RESID 87 (S): -0.219 -0.070 -1.307 0.990 -0.928 -0.615 RESID 88 (R): 0.303 0.568 -2.305 -3.463 -0.861 -0.417 RESID 89 (W): 6.310 0.510 0.005 -5.286 3.132 -0.028 RESID 90 (P): ----- -0.319 -1.599 -2.545 1.594 ----- RESID 91 (G): 7.212 ----- -2.077 1.984 ----- 1.385 RESID 92 (P): ----- 0.181 -3.899 -1.026 -3.202 ----- RESID 93 (V): 10.100 0.461 -3.077 0.769 1.368 1.353 RESID 94 (T): 6.180 0.624 -1.386 -1.862 -0.157 0.492 RESID 95 (F): 2.626 0.658 -0.500 0.346 1.435 1.594 RESID 96 (V): 1.280 0.130 -0.393 0.034 0.712 0.462 RESID 97 (F): 4.216 -0.032 -2.676 -0.648 1.915 0.875 RESID 98 (P): ----- -0.896 -3.047 1.198 0.891 ----- RESID 99 (A): -2.444 0.890 -2.243 -0.939 1.294 0.212 RESID 100 (P): ----- ----- -1.462 -1.005 0.657 ----- RESID 101 (A): -0.528 0.022 -1.665 -0.006 -0.050 0.404 RESID 102 (T): 26.005 -0.205 -0.262 -1.645 0.296 -0.903 RESID 103 (T): 9.169 -0.091 -2.990 2.096 -1.046 0.286 RESID 104 (P): ----- ----- 0.720 -0.628 -2.064 ----- RESID 105 (R): 8.053 0.314 0.639 -0.478 -0.293 1.013 RESID 106 (W): -4.557 -0.137 -2.349 0.661 -3.839 -1.028 RESID 107 (L): 5.212 0.065 -1.816 -3.336 5.007 -0.528 RESID 108 (T): -4.077 -0.444 3.468 0.711 -2.698 -0.261 RESID 109 (G): 3.552 ----- 0.941 -0.456 ----- -0.160 RESID 110 (R): 7.608 -0.112 -1.051 -0.205 -2.305 0.735 RESID 111 (F): 4.294 -0.057 -2.129 0.813 0.648 -0.625 RESID 112 (D): 4.766 0.347 -0.785 0.042 0.935 -0.067 RESID 113 (S): 0.437 -0.274 -2.148 -0.947 0.245 -0.140 RESID 114 (L): 8.476 -0.267 -3.052 -0.293 2.512 0.888 RESID 115 (A): 10.069 0.444 -2.022 -1.404 1.553 -0.158 RESID 116 (V): -8.438 0.888 -0.121 -1.364 0.059 0.614 RESID 117 (R): -0.351 0.096 -2.096 2.155 2.402 0.063 RESID 118 (V): ----- -1.379 -2.639 -0.218 -3.549 ----- RESID 119 (T): -1.401 -0.272 -2.721 0.210 -1.695 -1.507 RESID 120 (D): -1.490 -0.466 1.770 -2.193 0.753 -0.148 RESID 121 (H): 10.349 ----- 0.328 0.352 1.264 0.291 RESID 122 (P): ----- -0.820 -4.183 3.560 -0.817 ----- RESID 123 (L): 3.416 0.046 -1.236 1.311 0.433 0.183 RESID 124 (V): 3.250 -0.624 -1.388 1.421 0.143 -0.276 RESID 125 (V): 2.336 -0.522 -1.826 1.297 1.946 1.141 RESID 126 (A): -1.117 0.027 -0.603 0.061 -0.037 -0.832 RESID 127 (L): 4.552 -0.238 -2.029 0.547 0.823 0.761 RESID 128 (C): 0.254 -0.187 0.253 2.163 0.052 0.117 RESID 129 (Q): 1.597 -0.201 -1.493 0.674 0.771 -0.176 RESID 130 (A): 0.175 -0.031 -1.695 0.024 0.653 0.064 RESID 131 (Y): 2.232 0.321 -1.063 -2.744 0.631 0.903 RESID 132 (G): -0.249 ----- -2.420 -0.467 ----- -0.384 RESID 133 (K): 1.432 -0.184 -4.678 1.715 -1.192 0.011 RESID 134 (P): ----- 0.402 -4.153 -1.098 1.527 ----- RESID 135 (L): -5.676 -0.051 2.189 -0.815 -0.398 0.004 RESID 136 (V): -0.912 0.035 -0.041 1.512 0.301 -1.431 RESID 137 (S): 1.585 -0.130 -1.631 2.236 1.637 0.376 RESID 138 (T): 1.658 0.126 -2.385 -1.821 -2.926 -0.693 RESID 139 (S): ----- -0.217 -0.459 0.983 -0.345 ----- RESID 140 (A): -0.249 0.206 -3.981 -1.513 -0.369 0.161 RESID 141 (N): 2.635 0.064 -0.118 1.186 0.178 -0.555 RESID 142 (L): 4.668 -0.458 -0.516 0.119 -4.217 0.020 RESID 143 (S): 3.235 -0.381 -0.244 -0.285 -0.933 0.560 RESID 144 (G): 8.467 ----- -0.973 0.182 ----- 0.766 RESID 145 (L): -0.608 -0.015 -1.966 0.544 -1.472 0.033 RESID 147 (P): ----- ----- -0.499 -0.118 -0.039 ----- RESID 148 (C): 3.974 -0.335 -1.140 3.057 3.307 0.096 RESID 149 (R): 1.730 0.362 -2.045 -1.329 1.861 1.238 RESID 150 (T): 2.029 0.676 -2.102 -0.610 1.219 -0.115 RESID 151 (V): 5.904 ----- -1.097 1.064 0.570 0.471 RESID 152 (D): 0.938 -0.204 -0.572 0.414 0.440 -0.373 RESID 153 (E): 1.546 -0.209 -1.265 0.723 -0.324 -0.383 RESID 154 (V): 1.437 0.182 -0.830 0.583 -0.843 -0.286 RESID 155 (R): 0.187 -0.533 -0.752 -0.326 0.009 0.252 RESID 156 (A): 2.027 -0.201 -1.734 0.712 -0.214 -0.347 RESID 157 (Q): 0.061 -0.416 -1.184 1.216 0.231 -0.750 RESID 158 (F): -0.576 -0.762 -0.188 0.293 -3.025 0.385 RESID 159 (G): 3.127 ----- -1.269 -0.398 ----- -0.607 RESID 160 (A): 0.841 -0.462 -1.204 0.555 -0.546 0.697 RESID 161 (A): 2.866 0.419 -0.161 -1.582 0.652 -0.047 RESID 162 (F): 11.587 -0.418 -1.578 -0.919 1.551 -0.373 RESID 163 (P): ----- 0.284 -1.918 0.480 1.471 ----- RESID 164 (V): 11.666 0.499 -1.134 -0.859 -0.180 0.578 RESID 165 (V): 13.696 -0.175 -2.493 -0.065 1.659 0.320 RESID 166 (P): ----- 0.013 -2.634 -0.950 -0.225 ----- RESID 167 (G): -2.923 ----- -2.452 -0.210 ----- -0.586 RESID 168 (E): -3.317 0.546 0.912 -1.834 1.931 0.121 RESID 169 (T): -0.960 -0.063 -1.975 0.393 -0.866 0.653 RESID 170 (G): -3.230 ----- -1.496 0.516 ----- -0.260 RESID 171 (G): 0.755 ----- -1.862 0.778 ----- -0.432 RESID 172 (R): 2.597 -0.016 -0.368 0.529 0.874 -0.208 RESID 173 (L): 6.644 0.283 -0.592 0.399 1.234 0.530 RESID 174 (N): 1.666 0.056 -3.061 -0.560 -0.200 -0.568 RESID 175 (P): ----- 0.775 -1.203 -1.337 0.204 ----- RESID 176 (S): 7.730 -0.507 -0.174 2.651 -1.877 0.929 RESID 177 (E): 8.077 0.033 -2.547 -0.035 -0.180 -0.349 RESID 178 (I): 8.018 0.149 -1.459 -0.200 0.495 0.525 RESID 179 (R): 1.211 0.160 -1.396 -0.288 0.476 0.488 RESID 180 (D): 2.955 -0.205 -0.570 0.630 2.345 -0.069 RESID 181 (A): 1.307 -0.435 -3.228 0.967 -0.072 0.354 RESID 182 (L): -2.836 -0.063 -0.665 -0.834 -0.182 0.660 RESID 183 (T): -4.250 0.121 -1.173 -1.493 0.116 -0.008 RESID 184 (G): 0.728 ----- -2.131 0.390 ----- 0.493 RESID 185 (E): 3.661 0.170 -1.679 -1.778 1.596 0.343 RESID 186 (L): 1.637 -0.460 -1.119 2.095 -1.264 0.420 RESID 187 (F): 9.031 -0.152 -2.608 -1.258 1.628 0.489 RESID 188 (R): 5.312 -0.185 -2.493 -1.743 0.152 0.128 RESID 189 (Q): 0.961 -0.326 -1.242 -0.130 0.150 -0.405 DATA CS_STAT_INFO N RMS: 4.744 ppm Count: 168 Average Difference: -1.718 +/- 4.435 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 186 Average Difference: 0.013 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.929 ppm Count: 186 Average Difference: 1.373 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 186 Average Difference: 0.131 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.689 ppm Count: 174 Average Difference: -0.033 +/- 1.693 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 168 Average Difference: -0.024 +/- 0.660 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.844 -0.221 RESID 3 (N): C 174.127 174.127 175.493 -1.366 RESID 3 (N): CA 53.199 53.199 52.782 0.417 RESID 3 (N): CB 38.892 38.892 38.833 0.059 RESID 4 (N): N 121.054 121.054 119.802 1.252 RESID 4 (N): HA 4.636 4.636 4.583 0.053 RESID 4 (N): C 173.961 173.961 177.104 -3.143 RESID 4 (N): CA 54.075 54.075 55.497 -1.422 RESID 4 (N): CB 38.287 38.287 37.936 0.351 RESID 4 (N): H 8.567 8.567 8.590 -0.023 RESID 5 (L): N 123.529 123.529 119.500 4.029 RESID 5 (L): HA 4.151 4.151 3.977 0.174 RESID 5 (L): C 177.157 177.157 178.475 -1.318 RESID 5 (L): CA 56.708 56.708 58.672 -1.964 RESID 5 (L): CB 41.788 41.788 41.581 0.207 RESID 5 (L): H 8.084 8.084 8.186 -0.102 RESID 6 (Q): N 122.323 122.323 118.350 3.973 RESID 6 (Q): HA 4.062 4.062 3.962 0.100 RESID 6 (Q): C 175.439 175.439 178.109 -2.670 RESID 6 (Q): CA 57.994 57.994 59.188 -1.194 RESID 6 (Q): CB 28.954 28.954 28.456 0.498 RESID 6 (Q): H 8.310 8.310 8.195 0.115 RESID 7 (R): N 122.314 122.314 119.834 2.480 RESID 7 (R): HA 4.023 4.023 4.020 0.003 RESID 7 (R): C 177.094 177.094 178.624 -1.530 RESID 7 (R): CA 58.748 58.748 59.594 -0.846 RESID 7 (R): CB 29.783 29.783 30.183 -0.400 RESID 7 (R): H 8.164 8.164 8.043 0.121 RESID 8 (D): N 122.398 122.398 119.582 2.816 RESID 8 (D): HA 4.420 4.420 4.605 -0.185 RESID 8 (D): C 176.645 176.645 178.263 -1.618 RESID 8 (D): CA 56.286 56.286 57.107 -0.821 RESID 8 (D): CB 40.228 40.228 40.701 -0.473 RESID 8 (D): H 8.330 8.330 8.275 0.055 RESID 9 (A): N 126.091 126.091 122.742 3.349 RESID 9 (A): HA 4.161 4.161 4.157 0.004 RESID 9 (A): C 179.393 179.393 179.757 -0.364 RESID 9 (A): CA 54.876 54.876 55.178 -0.302 RESID 9 (A): CB 18.839 18.839 18.497 0.342 RESID 9 (A): H 8.191 8.191 8.038 0.153 RESID 10 (I): N 121.817 121.817 119.218 2.599 RESID 10 (I): HA 3.525 3.525 3.699 -0.174 RESID 10 (I): C 175.414 175.414 177.123 -1.709 RESID 10 (I): CA 64.916 64.916 64.511 0.405 RESID 10 (I): CB 37.411 37.411 38.218 -0.807 RESID 10 (I): H 8.177 8.177 8.137 0.040 RESID 11 (A): N 123.770 123.770 122.410 1.360 RESID 11 (A): HA 3.946 3.946 3.967 -0.021 RESID 11 (A): C 178.972 178.972 179.243 -0.271 RESID 11 (A): CA 55.432 55.432 55.153 0.279 RESID 11 (A): CB 17.861 17.861 18.072 -0.211 RESID 11 (A): H 7.906 7.906 8.164 -0.258 RESID 12 (A): N 120.766 120.766 121.134 -0.368 RESID 12 (A): HA 4.081 4.081 4.036 0.045 RESID 12 (A): C 178.989 178.989 179.244 -0.255 RESID 12 (A): CA 54.654 54.654 54.931 -0.277 RESID 12 (A): CB 17.682 17.682 18.538 -0.856 RESID 12 (A): H 7.922 7.922 8.039 -0.117 RESID 13 (A): N 123.093 123.093 121.809 1.284 RESID 13 (A): HA 3.783 3.783 4.238 -0.455 RESID 13 (A): C 177.735 177.735 179.701 -1.966 RESID 13 (A): CA 54.752 54.752 55.195 -0.443 RESID 13 (A): CB 18.359 18.359 18.745 -0.387 RESID 13 (A): H 7.793 7.793 7.930 -0.137 RESID 14 (I): N 120.835 120.835 115.145 5.690 RESID 14 (I): HA 3.094 3.094 3.675 -0.581 RESID 14 (I): C 176.036 176.036 177.467 -1.431 RESID 14 (I): CA 65.331 65.331 64.582 0.749 RESID 14 (I): CB 37.710 37.710 37.413 0.297 RESID 14 (I): H 8.101 8.101 8.450 -0.349 RESID 15 (D): N 121.557 121.557 121.858 -0.301 RESID 15 (D): HA 4.379 4.379 4.354 0.025 RESID 15 (D): C 177.414 177.414 178.824 -1.410 RESID 15 (D): CA 57.885 57.885 57.748 0.137 RESID 15 (D): CB 39.705 39.705 40.322 -0.617 RESID 15 (D): H 7.456 7.456 8.044 -0.588 RESID 16 (V): N 121.544 121.544 120.027 1.517 RESID 16 (V): HA 3.454 3.454 3.673 -0.219 RESID 16 (V): C 178.087 178.087 178.437 -0.350 RESID 16 (V): CA 66.500 66.500 66.202 0.298 RESID 16 (V): CB 31.134 31.134 31.870 -0.736 RESID 16 (V): H 7.146 7.146 7.859 -0.713 RESID 17 (L): N 123.377 123.377 121.856 1.521 RESID 17 (L): HA 4.511 4.511 4.108 0.403 RESID 17 (L): C 181.580 181.580 178.290 3.290 RESID 17 (L): CA 57.454 57.454 57.990 -0.536 RESID 17 (L): CB 40.991 40.991 42.001 -1.010 RESID 17 (L): H 8.503 8.503 8.127 0.376 RESID 18 (N): N 121.118 121.118 115.120 5.998 RESID 18 (N): HA 4.723 4.723 4.586 0.137 RESID 18 (N): C 174.689 174.689 177.059 -2.370 RESID 18 (N): CA 54.922 54.922 55.589 -0.667 RESID 18 (N): CB 38.039 38.039 39.249 -1.210 RESID 18 (N): H 8.773 8.773 8.111 0.662 RESID 19 (E): N 122.095 122.095 118.056 4.039 RESID 19 (E): HA 4.414 4.414 4.253 0.161 RESID 19 (E): C 173.511 173.511 176.596 -3.085 RESID 19 (E): CA 56.045 56.045 57.381 -1.336 RESID 19 (E): CB 29.558 29.558 30.399 -0.841 RESID 19 (E): H 7.585 7.585 8.463 -0.878 RESID 20 (E): N 112.784 112.784 117.531 -4.747 RESID 20 (E): HA 3.921 3.921 4.045 -0.124 RESID 20 (E): C 173.674 173.674 175.323 -1.649 RESID 20 (E): CA 57.588 57.588 57.231 0.357 RESID 20 (E): CB 26.401 26.401 27.688 -1.287 RESID 20 (E): H 7.981 7.981 8.582 -0.601 RESID 21 (R): N 117.844 117.844 119.786 -1.942 RESID 21 (R): HA 4.602 4.602 4.591 0.011 RESID 21 (R): C 172.958 172.958 173.225 -0.267 RESID 21 (R): CA 54.453 54.453 55.412 -0.959 RESID 21 (R): CB 33.313 33.313 31.703 1.610 RESID 21 (R): H 6.939 6.939 7.920 -0.981 RESID 22 (V): N 119.997 119.997 120.168 -0.171 RESID 22 (V): HA 4.358 4.358 4.968 -0.610 RESID 22 (V): C 173.302 173.302 174.450 -1.148 RESID 22 (V): CA 61.144 61.144 59.924 1.220 RESID 22 (V): CB 33.697 33.697 34.080 -0.383 RESID 22 (V): H 7.306 7.306 8.132 -0.826 RESID 23 (I): N 116.971 116.971 121.035 -4.064 RESID 23 (I): HA 4.782 4.782 4.775 0.007 RESID 23 (I): C 172.762 172.762 174.369 -1.607 RESID 23 (I): CA 58.765 58.765 58.509 0.256 RESID 23 (I): CB 42.618 42.618 41.603 1.015 RESID 23 (I): H 8.115 8.115 8.828 -0.713 RESID 24 (A): N 123.094 123.094 123.123 -0.029 RESID 24 (A): HA 5.851 5.851 4.536 1.315 RESID 24 (A): C 175.197 175.197 176.282 -1.085 RESID 24 (A): CA 49.902 49.902 52.309 -2.407 RESID 24 (A): CB 22.442 22.442 19.056 3.386 RESID 24 (A): H 8.439 8.439 8.561 -0.122 RESID 25 (Y): N 117.844 117.844 126.420 -8.576 RESID 25 (Y): HA 5.044 5.044 4.954 0.090 RESID 25 (Y): C 168.534 168.534 173.001 -4.467 RESID 25 (Y): CA 54.646 54.646 54.679 -0.034 RESID 25 (Y): CB 36.141 36.141 41.719 -5.578 RESID 25 (Y): H 8.491 8.491 9.048 -0.557 RESID 26 (P): HA 3.588 3.588 4.376 -0.788 RESID 26 (P): C 172.404 172.404 174.904 -2.500 RESID 26 (P): CA 62.435 62.435 62.395 0.040 RESID 26 (P): CB 30.815 30.815 33.001 -2.186 RESID 27 (T): N 106.959 106.959 116.700 -9.741 RESID 27 (T): HA 3.892 3.892 4.341 -0.449 RESID 27 (T): C 172.016 172.016 174.878 -2.862 RESID 27 (T): CA 60.004 60.004 60.495 -0.491 RESID 27 (T): CB 69.546 69.546 71.864 -2.318 RESID 27 (T): H 6.124 6.124 7.502 -1.378 RESID 28 (E): N 122.315 122.315 125.376 -3.061 RESID 28 (E): C 174.617 174.617 177.795 -3.178 RESID 28 (E): CA 62.740 62.740 59.583 3.157 RESID 28 (E): CB 28.441 28.441 29.635 -1.194 RESID 28 (E): H 10.237 10.237 8.788 1.449 RESID 29 (A): N 119.826 119.826 120.911 -1.085 RESID 29 (A): HA 4.820 4.820 4.338 0.482 RESID 29 (A): C 175.465 175.465 177.015 -1.550 RESID 29 (A): CA 52.585 52.585 53.931 -1.346 RESID 29 (A): CB 22.223 22.223 19.397 2.826 RESID 29 (A): H 8.934 8.934 8.232 0.702 RESID 30 (V): N 109.492 109.492 117.487 -7.995 RESID 30 (V): HA 4.793 4.793 4.184 0.609 RESID 30 (V): C 175.765 175.765 175.261 0.504 RESID 30 (V): CA 58.590 58.590 61.134 -2.544 RESID 30 (V): CB 35.927 35.927 34.225 1.702 RESID 30 (V): H 7.409 7.409 7.531 -0.122 RESID 31 (F): N 124.493 124.493 125.744 -1.251 RESID 31 (F): HA 4.250 4.250 4.240 0.010 RESID 31 (F): C 173.267 173.267 176.427 -3.160 RESID 31 (F): CA 59.713 59.713 60.687 -0.973 RESID 31 (F): CB 39.198 39.198 39.250 -0.052 RESID 31 (F): H 9.269 9.269 8.933 0.336 RESID 32 (G): N 111.549 111.549 108.423 3.126 RESID 32 (G): C 171.892 171.892 172.741 -0.849 RESID 32 (G): CA 42.889 42.889 44.555 -1.666 RESID 32 (G): H 9.239 9.239 8.547 0.692 RESID 33 (V): N 112.436 112.436 114.102 -1.666 RESID 33 (V): HA 5.368 5.368 5.507 -0.139 RESID 33 (V): C 173.984 173.984 174.346 -0.362 RESID 33 (V): CA 58.888 58.888 58.568 0.320 RESID 33 (V): CB 34.559 34.559 35.568 -1.009 RESID 33 (V): H 8.642 8.642 9.041 -0.399 RESID 34 (G): N 106.139 106.139 106.339 -0.200 RESID 34 (G): C 169.405 169.405 171.820 -2.415 RESID 34 (G): CA 46.446 46.446 44.777 1.669 RESID 34 (G): H 8.770 8.770 8.906 -0.136 RESID 35 (C): N 111.171 111.171 116.701 -5.530 RESID 35 (C): HA 4.732 4.732 4.798 -0.066 RESID 35 (C): C 169.522 169.522 172.763 -3.241 RESID 35 (C): CA 55.449 55.449 56.513 -1.064 RESID 35 (C): CB 31.276 31.276 31.077 0.199 RESID 35 (C): H 6.970 6.970 8.528 -1.558 RESID 36 (D): N 122.294 122.294 119.535 2.759 RESID 36 (D): C 173.912 173.912 174.379 -0.467 RESID 36 (D): CA 51.711 51.711 51.033 0.678 RESID 36 (D): CB 42.608 42.608 39.648 2.961 RESID 36 (D): H 8.649 8.649 8.621 0.028 RESID 37 (P): HA 4.448 4.448 4.240 0.208 RESID 37 (P): C 175.124 175.124 176.322 -1.198 RESID 37 (P): CA 64.167 64.167 64.285 -0.118 RESID 37 (P): CB 32.747 32.747 32.026 0.721 RESID 38 (D): N 115.438 115.438 118.060 -2.622 RESID 38 (D): HA 4.875 4.875 4.406 0.469 RESID 38 (D): C 174.513 174.513 174.867 -0.354 RESID 38 (D): CA 54.803 54.803 55.734 -0.931 RESID 38 (D): CB 41.797 41.797 40.039 1.758 RESID 38 (D): H 8.264 8.264 8.874 -0.610 RESID 39 (S): N 116.126 116.126 114.329 1.797 RESID 39 (S): HA 4.644 4.644 4.639 0.005 RESID 39 (S): C 171.643 171.643 174.413 -2.770 RESID 39 (S): CA 55.128 55.128 57.469 -2.341 RESID 39 (S): CB 62.124 62.124 66.574 -4.450 RESID 39 (S): H 7.183 7.183 7.672 -0.489 RESID 40 (E): N 133.762 133.762 124.436 9.326 RESID 40 (E): C 176.461 176.461 178.301 -1.840 RESID 40 (E): CA 59.315 59.315 59.248 0.066 RESID 40 (E): CB 28.593 28.593 29.439 -0.847 RESID 40 (E): H 8.418 8.418 8.849 -0.431 RESID 41 (T): N 115.160 115.160 115.113 0.047 RESID 41 (T): HA 3.485 3.485 4.065 -0.580 RESID 41 (T): C 174.834 174.834 176.066 -1.232 RESID 41 (T): CA 66.112 66.112 65.334 0.778 RESID 41 (T): CB 68.691 68.691 68.282 0.409 RESID 41 (T): H 7.809 7.809 8.029 -0.220 RESID 42 (A): N 127.352 127.352 124.056 3.296 RESID 42 (A): HA 3.811 3.811 4.124 -0.313 RESID 42 (A): C 177.238 177.238 179.512 -2.274 RESID 42 (A): CA 55.584 55.584 55.092 0.492 RESID 42 (A): CB 19.041 19.041 17.908 1.133 RESID 42 (A): H 8.513 8.513 8.045 0.468 RESID 43 (V): N 119.488 119.488 118.557 0.931 RESID 43 (V): HA 3.947 3.947 3.588 0.359 RESID 43 (V): C 177.114 177.114 177.697 -0.583 RESID 43 (V): CA 66.748 66.748 66.192 0.556 RESID 43 (V): CB 30.928 30.928 31.914 -0.986 RESID 43 (V): H 8.072 8.072 7.407 0.665 RESID 44 (M): N 119.188 119.188 118.220 0.968 RESID 44 (M): HA 4.343 4.343 4.061 0.282 RESID 44 (M): C 179.321 179.321 178.451 0.870 RESID 44 (M): CA 57.535 57.535 59.346 -1.811 RESID 44 (M): CB 29.601 29.601 32.451 -2.850 RESID 44 (M): H 8.632 8.632 8.144 0.488 RESID 45 (R): N 123.343 123.343 120.253 3.090 RESID 45 (R): HA 4.085 4.085 4.051 0.034 RESID 45 (R): C 178.077 178.077 178.703 -0.626 RESID 45 (R): CA 59.984 59.984 59.475 0.509 RESID 45 (R): CB 29.426 29.426 30.087 -0.661 RESID 45 (R): H 7.895 7.895 8.346 -0.451 RESID 46 (L): N 126.501 126.501 120.342 6.159 RESID 46 (L): HA 3.878 3.878 4.057 -0.179 RESID 46 (L): C 176.844 176.844 178.970 -2.126 RESID 46 (L): CA 59.415 59.415 57.749 1.666 RESID 46 (L): CB 41.523 41.523 42.120 -0.597 RESID 46 (L): H 8.337 8.337 7.883 0.454 RESID 47 (L): N 121.230 121.230 118.321 2.909 RESID 47 (L): HA 3.872 3.872 3.935 -0.063 RESID 47 (L): C 178.703 178.703 178.763 -0.060 RESID 47 (L): CA 58.419 58.419 57.760 0.659 RESID 47 (L): CB 39.694 39.694 41.534 -1.840 RESID 47 (L): H 9.058 9.058 8.098 0.960 RESID 48 (E): N 121.525 121.525 118.876 2.649 RESID 48 (E): HA 4.068 4.068 4.079 -0.011 RESID 48 (E): C 178.367 178.367 178.175 0.192 RESID 48 (E): CA 59.087 59.087 58.822 0.265 RESID 48 (E): CB 29.436 29.436 29.941 -0.505 RESID 48 (E): H 8.227 8.227 7.859 0.368 RESID 49 (L): N 123.333 123.333 116.158 7.175 RESID 49 (L): HA 4.116 4.116 4.422 -0.306 RESID 49 (L): C 177.466 177.466 178.453 -0.987 RESID 49 (L): CA 57.929 57.929 56.594 1.335 RESID 49 (L): CB 42.643 42.643 42.351 0.292 RESID 49 (L): H 7.939 7.939 7.589 0.350 RESID 50 (K): N 114.639 114.639 117.670 -3.031 RESID 50 (K): HA 4.051 4.051 4.174 -0.123 RESID 50 (K): C 173.967 173.967 176.467 -2.500 RESID 50 (K): CA 55.960 55.960 56.682 -0.722 RESID 50 (K): CB 31.615 31.615 32.690 -1.075 RESID 50 (K): H 7.746 7.746 8.211 -0.465 RESID 51 (Q): N 120.082 120.082 118.554 1.528 RESID 51 (Q): HA 4.579 4.579 4.008 0.571 RESID 51 (Q): C 173.267 173.267 174.994 -1.727 RESID 51 (Q): CA 56.828 56.828 57.260 -0.432 RESID 51 (Q): CB 26.439 26.439 27.718 -1.279 RESID 51 (Q): H 8.057 8.057 7.669 0.388 RESID 52 (R): N 123.269 123.269 120.691 2.578 RESID 52 (R): HA 4.951 4.951 4.314 0.637 RESID 52 (R): C 172.109 172.109 174.540 -2.431 RESID 52 (R): CA 52.358 52.358 57.027 -4.669 RESID 52 (R): CB 34.449 34.449 29.409 5.040 RESID 52 (R): H 8.146 8.146 8.426 -0.280 RESID 53 (P): HA 3.942 3.942 4.419 -0.477 RESID 53 (P): C 177.456 177.456 178.174 -0.718 RESID 53 (P): CA 62.416 62.416 64.998 -2.582 RESID 53 (P): CB 32.547 32.547 31.589 0.958 RESID 54 (V): N 125.681 125.681 121.125 4.556 RESID 54 (V): HA 4.732 4.732 3.666 1.066 RESID 54 (V): C 174.627 174.627 177.352 -2.725 RESID 54 (V): CA 63.252 63.252 65.870 -2.618 RESID 54 (V): CB 32.246 32.246 31.571 0.675 RESID 54 (V): H 8.871 8.871 8.074 0.797 RESID 55 (D): N 117.827 117.827 116.993 0.834 RESID 55 (D): HA 4.257 4.257 4.618 -0.361 RESID 55 (D): C 176.255 176.255 178.730 -2.475 RESID 55 (D): CA 55.477 55.477 56.392 -0.915 RESID 55 (D): CB 41.176 41.176 40.932 0.243 RESID 55 (D): H 8.063 8.063 7.695 0.368 RESID 56 (K): N 119.330 119.330 119.106 0.224 RESID 56 (K): HA 4.261 4.261 4.093 0.168 RESID 56 (K): C 176.149 176.149 177.152 -1.003 RESID 56 (K): CA 59.494 59.494 57.073 2.421 RESID 56 (K): CB 32.755 32.755 33.067 -0.312 RESID 56 (K): H 7.071 7.071 7.847 -0.776 RESID 57 (G): N 107.729 107.729 108.622 -0.893 RESID 57 (G): C 170.742 170.742 174.398 -3.656 RESID 57 (G): CA 43.946 43.946 44.765 -0.819 RESID 57 (G): H 7.078 7.078 8.004 -0.926 RESID 58 (L): N 121.988 121.988 121.147 0.841 RESID 58 (L): HA 4.798 4.798 4.623 0.175 RESID 58 (L): C 173.446 173.446 176.004 -2.558 RESID 58 (L): CA 53.591 53.591 55.748 -2.157 RESID 58 (L): CB 47.742 47.742 42.460 5.282 RESID 58 (L): H 8.558 8.558 8.023 0.535 RESID 59 (I): N 121.051 121.051 116.304 4.747 RESID 59 (I): HA 4.754 4.754 4.687 0.067 RESID 59 (I): C 175.134 175.134 175.396 -0.262 RESID 59 (I): CA 59.809 59.809 59.860 -0.051 RESID 59 (I): CB 33.350 33.350 39.881 -6.531 RESID 59 (I): H 7.588 7.588 7.516 0.072 RESID 60 (L): N 123.383 123.383 123.975 -0.592 RESID 60 (L): HA 5.149 5.149 4.694 0.455 RESID 60 (L): C 173.283 173.283 175.071 -1.788 RESID 60 (L): CA 53.068 53.068 53.664 -0.596 RESID 60 (L): CB 44.011 44.011 44.842 -0.831 RESID 60 (L): H 8.085 8.085 8.076 0.009 RESID 61 (I): N 124.485 124.485 122.928 1.557 RESID 61 (I): HA 5.325 5.325 5.244 0.081 RESID 61 (I): C 171.260 171.260 173.726 -2.466 RESID 61 (I): CA 58.623 58.623 58.399 0.224 RESID 61 (I): CB 43.049 43.049 41.973 1.076 RESID 61 (I): H 9.220 9.220 8.318 0.902 RESID 62 (A): N 125.122 125.122 130.145 -5.023 RESID 62 (A): HA 5.169 5.169 4.834 0.335 RESID 62 (A): C 174.244 174.244 175.215 -0.971 RESID 62 (A): CA 50.801 50.801 50.355 0.445 RESID 62 (A): CB 24.610 24.610 22.463 2.147 RESID 62 (A): H 8.150 8.150 8.815 -0.665 RESID 63 (A): N 118.365 118.365 123.424 -5.059 RESID 63 (A): HA 4.133 4.133 4.962 -0.829 RESID 63 (A): C 175.974 175.974 177.185 -1.211 RESID 63 (A): CA 52.642 52.642 51.700 0.942 RESID 63 (A): CB 21.447 21.447 20.675 0.772 RESID 63 (A): H 7.854 7.854 8.426 -0.572 RESID 64 (N): N 109.697 109.697 116.447 -6.750 RESID 64 (N): HA 4.410 4.410 4.795 -0.385 RESID 64 (N): C 172.472 172.472 175.329 -2.857 RESID 64 (N): CA 52.031 52.031 51.842 0.189 RESID 64 (N): CB 39.882 39.882 40.674 -0.792 RESID 64 (N): H 7.219 7.219 7.930 -0.711 RESID 65 (Y): N 122.161 122.161 121.529 0.632 RESID 65 (Y): HA 3.796 3.796 4.316 -0.520 RESID 65 (Y): C 175.528 175.528 176.986 -1.458 RESID 65 (Y): CA 60.665 60.665 61.180 -0.515 RESID 65 (Y): CB 39.017 39.017 38.202 0.815 RESID 65 (Y): H 9.144 9.144 8.852 0.292 RESID 66 (E): N 119.993 119.993 119.482 0.511 RESID 66 (E): HA 3.550 3.550 4.147 -0.597 RESID 66 (E): C 177.870 177.870 177.597 0.273 RESID 66 (E): CA 60.267 60.267 59.357 0.910 RESID 66 (E): CB 28.180 28.180 28.654 -0.474 RESID 66 (E): H 8.524 8.524 8.960 -0.436 RESID 67 (Q): N 116.225 116.225 114.522 1.703 RESID 67 (Q): HA 3.968 3.968 4.386 -0.418 RESID 67 (Q): C 175.787 175.787 176.909 -1.122 RESID 67 (Q): CA 58.235 58.235 56.794 1.441 RESID 67 (Q): CB 29.709 29.709 29.408 0.301 RESID 67 (Q): H 7.584 7.584 7.698 -0.114 RESID 68 (L): N 116.389 116.389 120.116 -3.727 RESID 68 (L): HA 4.039 4.039 4.507 -0.468 RESID 68 (L): C 175.857 175.857 178.157 -2.300 RESID 68 (L): CA 55.366 55.366 55.627 -0.261 RESID 68 (L): CB 43.215 43.215 41.745 1.470 RESID 68 (L): H 7.078 7.078 7.903 -0.825 RESID 69 (K): N 120.060 120.060 119.773 0.287 RESID 69 (K): C 172.917 172.917 176.183 -3.266 RESID 69 (K): CA 60.864 60.864 59.176 1.688 RESID 69 (K): CB 30.362 30.362 32.296 -1.934 RESID 69 (K): H 7.033 7.033 7.926 -0.893 RESID 70 (P): HA 4.057 4.057 4.542 -0.485 RESID 70 (P): C 175.731 175.731 176.215 -0.484 RESID 70 (P): CA 64.923 64.923 63.328 1.595 RESID 70 (P): CB 31.155 31.155 32.168 -1.013 RESID 71 (Y): N 113.647 113.647 120.358 -6.711 RESID 71 (Y): HA 3.981 3.981 4.547 -0.566 RESID 71 (Y): C 173.808 173.808 173.926 -0.118 RESID 71 (Y): CA 58.761 58.761 58.510 0.251 RESID 71 (Y): CB 39.992 39.992 39.647 0.345 RESID 71 (Y): H 7.980 7.980 7.845 0.135 RESID 72 (I): N 111.832 111.832 115.881 -4.049 RESID 72 (I): HA 4.841 4.841 4.137 0.704 RESID 72 (I): C 171.643 171.643 174.573 -2.930 RESID 72 (I): CA 59.436 59.436 59.394 0.042 RESID 72 (I): CB 42.196 42.196 41.539 0.657 RESID 72 (I): H 7.229 7.229 7.239 -0.010 RESID 73 (D): N 120.903 120.903 122.307 -1.404 RESID 73 (D): HA 4.941 4.941 4.517 0.424 RESID 73 (D): C 173.021 173.021 176.636 -3.615 RESID 73 (D): CA 52.141 52.141 54.583 -2.442 RESID 73 (D): CB 41.300 41.300 41.491 -0.191 RESID 73 (D): H 8.401 8.401 8.538 -0.137 RESID 74 (D): N 123.004 123.004 118.037 4.967 RESID 74 (D): HA 4.879 4.879 4.525 0.354 RESID 74 (D): C 178.709 178.709 176.434 2.275 RESID 74 (D): CA 52.365 52.365 53.995 -1.630 RESID 74 (D): CB 41.747 41.747 40.465 1.282 RESID 74 (D): H 8.182 8.182 8.470 -0.288 RESID 75 (T): N 113.964 113.964 113.397 0.567 RESID 75 (T): HA 3.906 3.906 4.173 -0.267 RESID 75 (T): C 174.512 174.512 175.902 -1.390 RESID 75 (T): CA 65.218 65.218 64.434 0.784 RESID 75 (T): CB 69.754 69.754 68.941 0.813 RESID 75 (T): H 8.637 8.637 7.874 0.763 RESID 76 (M): N 120.492 120.492 116.147 4.345 RESID 76 (M): HA 4.557 4.557 4.504 0.053 RESID 76 (M): C 174.751 174.751 175.174 -0.423 RESID 76 (M): CA 56.146 56.146 56.126 0.020 RESID 76 (M): CB 29.031 29.031 32.843 -3.812 RESID 76 (M): H 8.885 8.885 7.748 1.137 RESID 77 (L): N 123.094 123.094 121.976 1.118 RESID 77 (L): HA 4.526 4.526 4.389 0.137 RESID 77 (L): C 176.658 176.658 175.275 1.383 RESID 77 (L): CA 55.023 55.023 54.651 0.372 RESID 77 (L): CB 42.544 42.544 42.515 0.029 RESID 77 (L): H 7.255 7.255 7.313 -0.058 RESID 78 (T): N 115.997 115.997 118.023 -2.026 RESID 78 (T): HA 4.448 4.448 4.502 -0.054 RESID 78 (T): C 174.164 174.164 174.275 -0.111 RESID 78 (T): CA 60.000 60.000 60.193 -0.193 RESID 78 (T): CB 71.404 71.404 71.208 0.196 RESID 78 (T): H 9.051 9.051 7.915 1.136 RESID 79 (D): N 122.460 122.460 124.531 -2.071 RESID 79 (D): HA 4.196 4.196 4.291 -0.095 RESID 79 (D): C 177.459 177.459 178.043 -0.584 RESID 79 (D): CA 58.036 58.036 57.775 0.261 RESID 79 (D): CB 39.497 39.497 40.599 -1.102 RESID 79 (D): H 8.851 8.851 8.823 0.028 RESID 80 (V): N 120.745 120.745 119.547 1.198 RESID 80 (V): HA 3.729 3.729 3.704 0.025 RESID 80 (V): C 177.490 177.490 177.546 -0.056 RESID 80 (V): CA 65.525 65.525 65.289 0.236 RESID 80 (V): CB 31.835 31.835 31.793 0.042 RESID 80 (V): H 7.901 7.901 7.463 0.438 RESID 81 (Q): N 122.889 122.889 119.641 3.248 RESID 81 (Q): HA 3.883 3.883 4.059 -0.176 RESID 81 (Q): C 178.087 178.087 178.174 -0.087 RESID 81 (Q): CA 58.704 58.704 58.791 -0.087 RESID 81 (Q): CB 28.913 28.913 28.110 0.803 RESID 81 (Q): H 7.496 7.496 8.419 -0.923 RESID 82 (R): N 120.341 120.341 118.989 1.352 RESID 82 (R): HA 3.386 3.386 3.941 -0.555 RESID 82 (R): C 175.551 175.551 178.575 -3.024 RESID 82 (R): CA 60.338 60.338 58.420 1.918 RESID 82 (R): CB 29.903 29.903 29.010 0.893 RESID 82 (R): H 8.353 8.353 7.913 0.440 RESID 83 (E): N 119.915 119.915 120.364 -0.449 RESID 83 (E): HA 4.100 4.100 4.071 0.029 RESID 83 (E): C 178.015 178.015 178.965 -0.950 RESID 83 (E): CA 59.418 59.418 59.791 -0.373 RESID 83 (E): CB 29.038 29.038 29.434 -0.396 RESID 83 (E): H 8.048 8.048 8.203 -0.155 RESID 84 (T): N 117.730 117.730 117.075 0.655 RESID 84 (T): HA 3.716 3.716 4.046 -0.330 RESID 84 (T): C 174.492 174.492 176.844 -2.352 RESID 84 (T): CA 66.232 66.232 67.157 -0.925 RESID 84 (T): CB 68.511 68.511 68.852 -0.341 RESID 84 (T): H 7.671 7.671 8.209 -0.538 RESID 85 (I): N 124.588 124.588 122.128 2.460 RESID 85 (I): HA 2.742 2.742 3.836 -1.094 RESID 85 (I): C 175.612 175.612 176.603 -0.991 RESID 85 (I): CA 63.623 63.623 64.484 -0.861 RESID 85 (I): CB 38.017 38.017 38.239 -0.222 RESID 85 (I): H 6.983 6.983 8.208 -1.225 RESID 86 (F): N 116.293 116.293 118.948 -2.655 RESID 86 (F): HA 4.204 4.204 4.362 -0.158 RESID 86 (F): C 177.062 177.062 176.538 0.524 RESID 86 (F): CA 59.315 59.315 60.614 -1.300 RESID 86 (F): CB 36.873 36.873 40.095 -3.222 RESID 86 (F): H 8.145 8.145 8.276 -0.131 RESID 87 (S): N 114.633 114.633 113.872 0.761 RESID 87 (S): HA 4.390 4.390 4.282 0.108 RESID 87 (S): C 174.046 174.046 175.130 -1.084 RESID 87 (S): CA 60.671 60.671 60.416 0.255 RESID 87 (S): CB 63.237 63.237 63.920 -0.683 RESID 87 (S): H 7.833 7.833 8.491 -0.658 RESID 88 (R): N 121.555 121.555 122.114 -0.559 RESID 88 (R): HA 4.465 4.465 4.454 0.011 RESID 88 (R): C 173.240 173.240 175.184 -1.944 RESID 88 (R): CA 55.084 55.084 55.076 0.008 RESID 88 (R): CB 30.441 30.441 29.628 0.813 RESID 88 (R): H 7.616 7.616 7.742 -0.126 RESID 89 (W): N 120.876 120.876 122.649 -1.773 RESID 89 (W): HA 5.433 5.433 4.341 1.092 RESID 89 (W): C 173.605 173.605 174.708 -1.103 RESID 89 (W): CA 51.065 51.065 57.874 -6.809 RESID 89 (W): CB 33.355 33.355 28.207 5.148 RESID 89 (W): H 7.608 7.608 7.673 -0.065 RESID 90 (P): HA 4.485 4.485 4.388 0.097 RESID 90 (P): C 175.311 175.311 176.289 -0.978 RESID 90 (P): CA 61.694 61.694 63.945 -2.251 RESID 90 (P): CB 34.413 34.413 33.060 1.353 RESID 91 (G): N 114.281 114.281 106.379 7.902 RESID 91 (G): C 171.114 171.114 172.570 -1.456 RESID 91 (G): CA 46.487 46.487 44.948 1.539 RESID 91 (G): H 9.473 9.473 7.845 1.628 RESID 92 (P): HA 4.527 4.527 4.371 0.156 RESID 92 (P): C 173.803 173.803 176.103 -2.300 RESID 92 (P): CA 63.037 63.037 63.485 -0.448 RESID 92 (P): CB 29.092 29.092 32.270 -3.178 RESID 93 (V): N 125.784 125.784 117.842 7.942 RESID 93 (V): HA 4.258 4.258 4.065 0.193 RESID 93 (V): C 171.889 171.889 173.613 -1.724 RESID 93 (V): CA 62.170 62.170 59.729 2.441 RESID 93 (V): CB 34.234 34.234 33.893 0.341 RESID 93 (V): H 8.807 8.807 7.360 1.447 RESID 94 (T): N 129.210 129.210 120.986 8.224 RESID 94 (T): HA 4.978 4.978 4.399 0.579 RESID 94 (T): C 171.973 171.973 173.239 -1.266 RESID 94 (T): CA 60.880 60.880 62.556 -1.676 RESID 94 (T): CB 69.782 69.782 69.839 -0.057 RESID 94 (T): H 8.902 8.902 8.313 0.589 RESID 95 (F): N 125.763 125.763 122.743 3.020 RESID 95 (F): HA 5.570 5.570 5.051 0.519 RESID 95 (F): C 174.118 174.118 174.698 -0.580 RESID 95 (F): CA 56.558 56.558 55.610 0.948 RESID 95 (F): CB 44.415 44.415 42.012 2.403 RESID 95 (F): H 9.750 9.750 8.292 1.458 RESID 96 (V): N 122.662 122.662 120.257 2.405 RESID 96 (V): HA 4.527 4.527 4.441 0.086 RESID 96 (V): C 174.794 174.794 175.184 -0.390 RESID 96 (V): CA 62.134 62.134 61.988 0.146 RESID 96 (V): CB 32.127 32.127 31.633 0.494 RESID 96 (V): H 8.896 8.896 8.273 0.623 RESID 97 (F): N 132.248 132.248 128.002 4.246 RESID 97 (F): HA 4.857 4.857 4.882 -0.025 RESID 97 (F): C 171.456 171.456 173.953 -2.497 RESID 97 (F): CA 55.502 55.502 56.086 -0.584 RESID 97 (F): CB 42.120 42.120 40.393 1.727 RESID 97 (F): H 9.319 9.319 8.533 0.786 RESID 98 (P): HA 3.884 3.884 4.693 -0.809 RESID 98 (P): C 172.793 172.793 175.794 -3.001 RESID 98 (P): CA 63.497 63.497 62.168 1.329 RESID 98 (P): CB 32.208 32.208 31.100 1.108 RESID 99 (A): N 126.126 126.126 128.513 -2.387 RESID 99 (A): HA 5.181 5.181 4.057 1.124 RESID 99 (A): C 173.850 173.850 176.357 -2.507 RESID 99 (A): CA 48.477 48.477 50.692 -2.215 RESID 99 (A): CB 20.123 20.123 18.557 1.566 RESID 99 (A): H 8.243 8.243 7.510 0.733 RESID 100 (P): C 175.808 175.808 176.499 -0.691 RESID 100 (P): CA 61.719 61.719 63.139 -1.420 RESID 100 (P): CB 33.022 33.022 32.058 0.964 RESID 101 (A): N 123.863 123.863 121.814 2.049 RESID 101 (A): HA 4.009 4.009 4.069 -0.060 RESID 101 (A): C 176.502 176.502 176.583 -0.081 RESID 101 (A): CA 54.332 54.332 52.554 1.778 RESID 101 (A): CB 18.247 18.247 18.976 -0.729 RESID 101 (A): H 8.817 8.817 8.247 0.570 RESID 102 (T): N 135.451 135.451 111.624 23.827 RESID 102 (T): HA 3.883 3.883 4.292 -0.409 RESID 102 (T): C 174.834 174.834 175.236 -0.402 RESID 102 (T): CA 61.910 61.910 62.800 -0.890 RESID 102 (T): CB 68.732 68.732 69.264 -0.532 RESID 102 (T): H 6.937 6.937 8.176 -1.239 RESID 103 (T): N 125.315 125.315 116.135 9.180 RESID 103 (T): HA 4.283 4.283 4.276 0.007 RESID 103 (T): C 170.368 170.368 174.226 -3.858 RESID 103 (T): CA 62.058 62.058 63.611 -1.553 RESID 103 (T): CB 68.276 68.276 67.275 1.001 RESID 103 (T): H 7.700 7.700 7.961 -0.261 RESID 104 (P): C 176.665 176.665 175.528 1.137 RESID 104 (P): CA 62.856 62.856 62.140 0.716 RESID 104 (P): CB 30.340 30.340 32.715 -2.375 RESID 105 (R): N 123.437 123.437 116.029 7.408 RESID 105 (R): HA 4.698 4.698 4.380 0.318 RESID 105 (R): C 177.178 177.178 176.243 0.935 RESID 105 (R): CA 55.813 55.813 57.042 -1.229 RESID 105 (R): CB 30.248 30.248 31.348 -1.100 RESID 105 (R): H 8.871 8.871 8.469 0.402 RESID 106 (W): N 115.137 115.137 119.045 -3.908 RESID 106 (W): HA 4.473 4.473 4.621 -0.148 RESID 106 (W): C 173.869 173.869 175.975 -2.106 RESID 106 (W): CA 58.917 58.917 58.683 0.234 RESID 106 (W): CB 25.124 25.124 28.449 -3.325 RESID 106 (W): H 6.556 6.556 7.753 -1.197 RESID 107 (L): N 119.252 119.252 112.409 6.843 RESID 107 (L): HA 4.663 4.663 4.422 0.241 RESID 107 (L): C 175.213 175.213 176.365 -1.152 RESID 107 (L): CA 53.023 53.023 54.593 -1.570 RESID 107 (L): CB 45.941 45.941 40.314 5.627 RESID 107 (L): H 7.048 7.048 7.218 -0.170 RESID 108 (T): N 106.849 106.849 110.391 -3.542 RESID 108 (T): HA 4.240 4.240 4.627 -0.387 RESID 108 (T): C 178.353 178.353 174.651 3.702 RESID 108 (T): CA 63.325 63.325 62.945 0.380 RESID 108 (T): CB 69.149 69.149 72.251 -3.103 RESID 108 (T): H 7.240 7.240 7.306 -0.066 RESID 109 (G): N 113.488 113.488 109.320 4.168 RESID 109 (G): C 174.689 174.689 173.909 0.780 RESID 109 (G): CA 46.182 46.182 46.651 -0.469 RESID 109 (G): H 8.415 8.415 8.468 -0.053 RESID 110 (R): N 124.617 124.617 116.850 7.767 RESID 110 (R): HA 4.258 4.258 4.443 -0.185 RESID 110 (R): C 173.194 173.194 174.783 -1.589 RESID 110 (R): CA 56.244 56.244 56.148 0.096 RESID 110 (R): CB 29.134 29.134 31.215 -2.081 RESID 110 (R): H 8.609 8.609 7.924 0.685 RESID 111 (F): N 122.359 122.359 119.233 3.126 RESID 111 (F): HA 4.569 4.569 4.710 -0.141 RESID 111 (F): C 173.290 173.290 175.098 -1.808 RESID 111 (F): CA 57.377 57.377 56.876 0.501 RESID 111 (F): CB 40.943 40.943 40.293 0.650 RESID 111 (F): H 7.214 7.214 7.891 -0.677 RESID 112 (D): N 123.218 123.218 118.177 5.041 RESID 112 (D): HA 5.128 5.128 4.727 0.401 RESID 112 (D): C 173.995 173.995 174.549 -0.554 RESID 112 (D): CA 52.968 52.968 52.911 0.057 RESID 112 (D): CB 39.898 39.898 39.329 0.569 RESID 112 (D): H 8.633 8.633 8.470 0.163 RESID 113 (S): N 113.789 113.789 114.278 -0.489 RESID 113 (S): HA 5.201 5.201 5.286 -0.085 RESID 113 (S): C 170.482 170.482 172.743 -2.261 RESID 113 (S): CA 56.655 56.655 57.493 -0.838 RESID 113 (S): CB 66.545 66.545 65.728 0.817 RESID 113 (S): H 7.334 7.334 7.631 -0.297 RESID 114 (L): N 123.585 123.585 114.902 8.683 RESID 114 (L): HA 4.607 4.607 4.782 -0.175 RESID 114 (L): C 172.006 172.006 175.228 -3.222 RESID 114 (L): CA 54.393 54.393 54.235 0.158 RESID 114 (L): CB 47.897 47.897 44.568 3.329 RESID 114 (L): H 9.596 9.596 8.743 0.853 RESID 115 (A): N 134.098 134.098 124.177 9.921 RESID 115 (A): HA 5.040 5.040 4.722 0.318 RESID 115 (A): C 174.244 174.244 176.170 -1.926 RESID 115 (A): CA 50.771 50.771 52.240 -1.470 RESID 115 (A): CB 20.440 20.440 19.283 1.157 RESID 115 (A): H 8.710 8.710 8.768 -0.058 RESID 116 (V): N 114.917 114.917 123.703 -8.786 RESID 116 (V): HA 5.804 5.804 5.043 0.761 RESID 116 (V): C 173.384 173.384 173.687 -0.303 RESID 116 (V): CA 58.466 58.466 60.391 -1.925 RESID 116 (V): CB 35.919 35.919 36.760 -0.841 RESID 116 (V): H 9.200 9.200 8.340 0.860 RESID 117 (R): N 123.415 123.415 124.631 -1.216 RESID 117 (R): HA 4.957 4.957 4.926 0.031 RESID 117 (R): C 171.643 171.643 173.698 -2.055 RESID 117 (R): CA 57.332 57.332 55.084 2.248 RESID 117 (R): CB 37.434 37.434 34.901 2.533 RESID 117 (R): H 8.914 8.914 9.007 -0.093 RESID 118 (V): HA 3.768 3.768 5.105 -1.337 RESID 118 (V): C 172.451 172.451 174.348 -1.897 RESID 118 (V): CA 60.850 60.850 61.052 -0.202 RESID 118 (V): CB 30.634 30.634 34.733 -4.099 RESID 119 (T): N 119.817 119.817 121.796 -1.979 RESID 119 (T): HA 4.445 4.445 4.678 -0.233 RESID 119 (T): C 169.695 169.695 172.227 -2.532 RESID 119 (T): CA 60.303 60.303 60.900 -0.597 RESID 119 (T): CB 69.547 69.547 70.479 -0.932 RESID 119 (T): H 7.220 7.220 8.448 -1.228 RESID 120 (D): N 123.103 123.103 129.396 -6.293 RESID 120 (D): HA 4.430 4.430 4.982 -0.552 RESID 120 (D): C 176.222 176.222 174.829 1.393 RESID 120 (D): CA 51.852 51.852 54.017 -2.165 RESID 120 (D): CB 41.222 41.222 40.618 0.604 RESID 120 (D): H 8.543 8.543 8.777 -0.234 RESID 121 (H): N 130.229 130.229 121.707 8.522 RESID 121 (H): C 173.663 173.663 173.524 0.139 RESID 121 (H): CA 56.695 56.695 56.132 0.563 RESID 121 (H): CB 31.574 31.574 30.741 0.833 RESID 121 (H): H 8.748 8.748 8.677 0.071 RESID 122 (P): HA 3.819 3.819 4.429 -0.610 RESID 122 (P): C 173.058 173.058 177.311 -4.253 RESID 122 (P): CA 65.226 65.226 61.800 3.426 RESID 122 (P): CB 32.133 32.133 32.789 -0.657 RESID 123 (L): N 123.630 123.630 120.092 3.538 RESID 123 (L): HA 4.275 4.275 4.195 0.080 RESID 123 (L): C 176.924 176.924 178.254 -1.330 RESID 123 (L): CA 57.006 57.006 55.694 1.312 RESID 123 (L): CB 42.237 42.237 41.888 0.349 RESID 123 (L): H 8.740 8.740 8.379 0.361 RESID 124 (V): N 121.948 121.948 118.423 3.525 RESID 124 (V): HA 3.185 3.185 3.754 -0.569 RESID 124 (V): C 176.687 176.687 177.727 -1.040 RESID 124 (V): CA 66.715 66.715 65.871 0.844 RESID 124 (V): CB 31.223 31.223 31.057 0.166 RESID 124 (V): H 7.485 7.485 7.827 -0.342 RESID 125 (V): N 120.958 120.958 118.551 2.407 RESID 125 (V): HA 3.130 3.130 3.657 -0.527 RESID 125 (V): C 175.870 175.870 177.422 -1.552 RESID 125 (V): CA 67.653 67.653 66.512 1.141 RESID 125 (V): CB 31.800 31.800 30.076 1.724 RESID 125 (V): H 8.539 8.539 7.416 1.123 RESID 126 (A): N 121.912 121.912 122.112 -0.200 RESID 126 (A): HA 3.986 3.986 3.943 0.043 RESID 126 (A): C 179.476 179.476 179.910 -0.434 RESID 126 (A): CA 55.299 55.299 55.130 0.169 RESID 126 (A): CB 18.011 18.011 18.048 -0.037 RESID 126 (A): H 7.445 7.445 8.261 -0.816 RESID 127 (L): N 123.493 123.493 119.556 3.937 RESID 127 (L): HA 3.956 3.956 4.221 -0.265 RESID 127 (L): C 176.544 176.544 178.967 -2.423 RESID 127 (L): CA 58.538 58.538 57.321 1.217 RESID 127 (L): CB 42.361 42.361 41.057 1.304 RESID 127 (L): H 8.669 8.669 7.791 0.878 RESID 128 (C): N 118.765 118.765 117.717 1.048 RESID 128 (C): HA 4.196 4.196 4.261 -0.065 RESID 128 (C): C 177.798 177.798 177.369 0.429 RESID 128 (C): CA 65.208 65.208 62.910 2.298 RESID 128 (C): CB 26.945 26.945 27.894 -0.949 RESID 128 (C): H 9.001 9.001 8.830 0.171 RESID 129 (Q): N 122.609 122.609 120.783 1.826 RESID 129 (Q): HA 3.804 3.804 4.060 -0.256 RESID 129 (Q): C 176.678 176.678 177.904 -1.226 RESID 129 (Q): CA 59.381 59.381 58.499 0.882 RESID 129 (Q): CB 28.109 28.109 27.293 0.816 RESID 129 (Q): H 8.853 8.853 8.936 -0.083 RESID 130 (A): N 122.827 122.827 122.484 0.343 RESID 130 (A): HA 4.057 4.057 4.080 -0.023 RESID 130 (A): C 177.984 177.984 179.657 -1.673 RESID 130 (A): CA 54.528 54.528 54.502 0.026 RESID 130 (A): CB 18.767 18.767 18.107 0.660 RESID 130 (A): H 7.779 7.779 7.715 0.064 RESID 131 (Y): N 120.835 120.835 119.682 1.153 RESID 131 (Y): HA 4.449 4.449 4.213 0.236 RESID 131 (Y): C 175.445 175.445 177.270 -1.825 RESID 131 (Y): CA 57.732 57.732 60.261 -2.529 RESID 131 (Y): CB 39.526 39.526 39.178 0.348 RESID 131 (Y): H 8.961 8.961 7.832 1.129 RESID 132 (G): N 105.241 105.241 104.315 0.926 RESID 132 (G): C 171.502 171.502 174.100 -2.598 RESID 132 (G): CA 44.783 44.783 45.223 -0.440 RESID 132 (G): H 8.031 8.031 8.113 -0.082 RESID 133 (K): N 120.840 120.840 118.802 2.038 RESID 133 (K): HA 4.594 4.594 4.750 -0.156 RESID 133 (K): C 169.249 169.249 173.853 -4.604 RESID 133 (K): CA 54.472 54.472 53.225 1.247 RESID 133 (K): CB 33.454 33.454 35.120 -1.666 RESID 133 (K): H 7.577 7.577 7.620 -0.043 RESID 134 (P): HA 4.733 4.733 4.245 0.488 RESID 134 (P): C 171.449 171.449 175.435 -3.986 RESID 134 (P): CA 62.111 62.111 63.479 -1.368 RESID 134 (P): CB 33.825 33.825 32.250 1.575 RESID 135 (L): N 113.273 113.273 120.092 -6.819 RESID 135 (L): HA 4.799 4.799 5.025 -0.226 RESID 135 (L): C 177.456 177.456 175.584 1.872 RESID 135 (L): CA 52.729 52.729 53.444 -0.715 RESID 135 (L): CB 45.694 45.694 46.181 -0.487 RESID 135 (L): H 8.047 8.047 8.389 -0.342 RESID 136 (V): N 121.108 121.108 123.386 -2.278 RESID 136 (V): HA 4.373 4.373 4.030 0.343 RESID 136 (V): C 174.541 174.541 174.396 0.145 RESID 136 (V): CA 63.623 63.623 62.850 0.773 RESID 136 (V): CB 32.755 32.755 32.878 -0.123 RESID 136 (V): H 7.445 7.445 8.502 -1.057 RESID 137 (S): N 122.661 122.661 121.249 1.412 RESID 137 (S): HA 4.884 4.884 5.122 -0.238 RESID 137 (S): C 172.078 172.078 173.496 -1.418 RESID 137 (S): CA 58.578 58.578 56.041 2.537 RESID 137 (S): CB 66.225 66.225 64.609 1.616 RESID 137 (S): H 8.949 8.949 8.582 0.367 RESID 138 (T): N 123.977 123.977 122.562 1.415 RESID 138 (T): HA 4.732 4.732 4.689 0.043 RESID 138 (T): C 171.239 171.239 173.780 -2.541 RESID 138 (T): CA 59.571 59.571 60.540 -0.969 RESID 138 (T): CB 69.570 69.570 71.520 -1.950 RESID 138 (T): H 8.361 8.361 9.066 -0.705 RESID 139 (S): HA 4.097 4.097 4.483 -0.386 RESID 139 (S): C 174.145 174.145 174.454 -0.309 RESID 139 (S): CA 60.310 60.310 59.267 1.043 RESID 139 (S): CB 63.580 63.580 63.510 0.070 RESID 140 (A): N 127.002 127.002 127.438 -0.436 RESID 140 (A): HA 4.292 4.292 4.388 -0.096 RESID 140 (A): C 171.873 171.873 175.828 -3.955 RESID 140 (A): CA 51.170 51.170 52.115 -0.945 RESID 140 (A): CB 17.031 17.031 17.950 -0.919 RESID 140 (A): H 8.890 8.890 8.767 0.123 RESID 141 (N): N 122.123 122.123 120.091 2.032 RESID 141 (N): HA 4.977 4.977 4.962 0.015 RESID 141 (N): C 173.216 173.216 173.620 -0.404 RESID 141 (N): CA 53.779 53.779 52.549 1.230 RESID 141 (N): CB 40.556 40.556 40.479 0.077 RESID 141 (N): H 7.493 7.493 8.017 -0.524 RESID 142 (L): N 123.208 123.208 118.824 4.384 RESID 142 (L): HA 4.275 4.275 4.787 -0.512 RESID 142 (L): C 176.482 176.482 176.954 -0.472 RESID 142 (L): CA 53.429 53.429 53.349 0.080 RESID 142 (L): CB 41.651 41.651 45.666 -4.015 RESID 142 (L): H 8.213 8.213 8.179 0.034 RESID 143 (S): N 117.319 117.319 114.516 2.803 RESID 143 (S): HA 3.992 3.992 4.379 -0.387 RESID 143 (S): C 175.186 175.186 175.496 -0.310 RESID 143 (S): CA 60.151 60.151 60.345 -0.194 RESID 143 (S): CB 62.682 62.682 63.528 -0.846 RESID 143 (S): H 8.935 8.935 8.423 0.512 RESID 144 (G): N 116.524 116.524 107.848 8.676 RESID 144 (G): C 172.244 172.244 173.108 -0.864 RESID 144 (G): CA 45.389 45.389 45.164 0.225 RESID 144 (G): H 8.898 8.898 8.140 0.758 RESID 145 (L): N 124.304 124.304 123.604 0.700 RESID 145 (L): HA 4.782 4.782 4.770 0.012 RESID 145 (L): C 172.917 172.917 175.158 -2.241 RESID 145 (L): CA 52.557 52.557 51.759 0.798 RESID 145 (L): CB 40.319 40.319 42.775 -2.456 RESID 145 (L): H 7.930 7.930 7.674 0.256 RESID 147 (P): C 175.700 175.700 176.109 -0.409 RESID 147 (P): CA 62.617 62.617 62.334 0.283 RESID 147 (P): CB 32.576 32.576 32.725 -0.149 RESID 148 (C): N 122.919 122.919 119.732 3.187 RESID 148 (C): HA 4.473 4.473 4.853 -0.380 RESID 148 (C): C 174.213 174.213 175.195 -0.982 RESID 148 (C): CA 60.338 60.338 56.194 4.144 RESID 148 (C): CB 31.176 31.176 27.796 3.381 RESID 148 (C): H 8.380 8.380 8.262 0.118 RESID 149 (R): N 123.553 123.553 124.418 -0.865 RESID 149 (R): HA 4.468 4.468 4.143 0.325 RESID 149 (R): C 173.394 173.394 175.148 -1.754 RESID 149 (R): CA 57.222 57.222 58.157 -0.935 RESID 149 (R): CB 32.420 32.420 30.188 2.232 RESID 149 (R): H 9.767 9.767 8.272 1.495 RESID 150 (T): N 108.055 108.055 108.498 -0.443 RESID 150 (T): HA 4.905 4.905 3.724 1.181 RESID 150 (T): C 172.896 172.896 174.871 -1.975 RESID 150 (T): CA 58.419 58.419 59.797 -1.377 RESID 150 (T): CB 73.440 73.440 71.773 1.667 RESID 150 (T): H 7.056 7.056 7.181 -0.125 RESID 151 (V): N 122.603 122.603 117.630 4.973 RESID 151 (V): C 175.607 175.607 177.322 -1.715 RESID 151 (V): CA 66.251 66.251 64.942 1.309 RESID 151 (V): CB 31.676 31.676 31.385 0.291 RESID 151 (V): H 8.697 8.697 8.218 0.479 RESID 152 (D): N 120.304 120.304 119.070 1.234 RESID 152 (D): HA 4.208 4.208 4.357 -0.149 RESID 152 (D): C 178.056 178.056 178.519 -0.463 RESID 152 (D): CA 57.609 57.609 57.281 0.328 RESID 152 (D): CB 40.096 40.096 39.866 0.230 RESID 152 (D): H 8.060 8.060 8.360 -0.300 RESID 153 (E): N 122.287 122.287 120.386 1.901 RESID 153 (E): HA 3.974 3.974 4.073 -0.099 RESID 153 (E): C 177.497 177.497 178.795 -1.298 RESID 153 (E): CA 59.610 59.610 59.041 0.569 RESID 153 (E): CB 29.286 29.286 29.468 -0.183 RESID 153 (E): H 7.752 7.752 8.045 -0.293 RESID 154 (V): N 121.854 121.854 120.534 1.320 RESID 154 (V): HA 3.917 3.917 3.798 0.119 RESID 154 (V): C 176.989 176.989 177.486 -0.497 RESID 154 (V): CA 66.407 66.407 66.039 0.368 RESID 154 (V): CB 30.880 30.880 31.862 -0.982 RESID 154 (V): H 7.534 7.534 7.818 -0.284 RESID 155 (R): N 120.258 120.258 119.899 0.359 RESID 155 (R): HA 3.806 3.806 4.276 -0.470 RESID 155 (R): C 177.648 177.648 178.294 -0.646 RESID 155 (R): CA 58.904 58.904 59.220 -0.316 RESID 155 (R): CB 29.825 29.825 29.848 -0.023 RESID 155 (R): H 8.180 8.180 7.876 0.304 RESID 156 (A): N 123.373 123.373 121.296 2.077 RESID 156 (A): HA 3.998 3.998 4.164 -0.166 RESID 156 (A): C 177.874 177.874 179.468 -1.594 RESID 156 (A): CA 54.785 54.785 53.974 0.812 RESID 156 (A): CB 18.125 18.125 18.300 -0.175 RESID 156 (A): H 7.762 7.762 8.069 -0.307 RESID 157 (Q): N 117.053 117.053 117.118 -0.065 RESID 157 (Q): HA 3.898 3.898 4.035 -0.137 RESID 157 (Q): C 175.684 175.684 176.864 -1.180 RESID 157 (Q): CA 59.242 59.242 58.001 1.241 RESID 157 (Q): CB 30.256 30.256 29.799 0.457 RESID 157 (Q): H 7.542 7.542 8.060 -0.518 RESID 158 (F): N 115.624 115.624 114.792 0.832 RESID 158 (F): HA 4.007 4.007 4.757 -0.750 RESID 158 (F): C 174.990 174.990 175.715 -0.725 RESID 158 (F): CA 58.835 58.835 58.606 0.229 RESID 158 (F): CB 38.720 38.720 40.868 -2.148 RESID 158 (F): H 8.819 8.819 8.673 0.146 RESID 159 (G): N 111.409 111.409 108.074 3.335 RESID 159 (G): C 173.290 173.290 174.787 -1.497 RESID 159 (G): CA 44.494 44.494 44.931 -0.437 RESID 159 (G): H 7.449 7.449 7.920 -0.471 RESID 160 (A): N 124.308 124.308 123.304 1.004 RESID 160 (A): HA 3.801 3.801 4.174 -0.373 RESID 160 (A): C 177.072 177.072 178.142 -1.070 RESID 160 (A): CA 55.117 55.117 54.469 0.648 RESID 160 (A): CB 18.583 18.583 19.135 -0.552 RESID 160 (A): H 8.404 8.404 7.613 0.791 RESID 161 (A): N 119.400 119.400 116.592 2.808 RESID 161 (A): HA 4.386 4.386 3.870 0.516 RESID 161 (A): C 176.067 176.067 176.010 0.057 RESID 161 (A): CA 51.133 51.133 52.607 -1.474 RESID 161 (A): CB 18.726 18.726 17.870 0.856 RESID 161 (A): H 8.386 8.386 8.408 -0.022 RESID 162 (F): N 127.462 127.462 113.703 13.759 RESID 162 (F): HA 4.360 4.360 4.607 -0.247 RESID 162 (F): C 172.700 172.700 174.186 -1.486 RESID 162 (F): CA 57.939 57.939 59.264 -1.325 RESID 162 (F): CB 40.230 40.230 38.793 1.437 RESID 162 (F): H 7.581 7.581 7.862 -0.281 RESID 163 (P): HA 4.335 4.335 4.575 -0.240 RESID 163 (P): C 173.089 173.089 175.081 -1.992 RESID 163 (P): CA 63.211 63.211 63.428 -0.217 RESID 163 (P): CB 31.047 31.047 29.913 1.135 RESID 164 (V): N 124.556 124.556 112.269 12.287 RESID 164 (V): HA 4.954 4.954 4.405 0.549 RESID 164 (V): C 173.228 173.228 174.331 -1.103 RESID 164 (V): CA 58.672 58.672 59.195 -0.523 RESID 164 (V): CB 35.060 35.060 35.266 -0.206 RESID 164 (V): H 8.047 8.047 7.630 0.417 RESID 165 (V): N 132.621 132.621 118.363 14.258 RESID 165 (V): HA 4.383 4.383 4.516 -0.133 RESID 165 (V): C 171.674 171.674 174.055 -2.381 RESID 165 (V): CA 59.631 59.631 59.648 -0.017 RESID 165 (V): CB 32.569 32.569 30.144 2.425 RESID 165 (V): H 8.854 8.854 8.440 0.414 RESID 166 (P): HA 4.116 4.116 4.219 -0.103 RESID 166 (P): C 174.005 174.005 176.482 -2.477 RESID 166 (P): CA 62.670 62.670 64.093 -1.423 RESID 166 (P): CB 32.127 32.127 32.374 -0.247 RESID 167 (G): N 106.326 106.326 109.922 -3.596 RESID 167 (G): C 170.058 170.058 173.020 -2.962 RESID 167 (G): CA 44.270 44.270 45.320 -1.050 RESID 167 (G): H 7.099 7.099 8.261 -1.162 RESID 168 (E): N 119.375 119.375 118.922 0.453 RESID 168 (E): HA 4.939 4.939 4.898 0.041 RESID 168 (E): C 176.492 176.492 174.750 1.742 RESID 168 (E): CA 54.669 54.669 55.887 -1.218 RESID 168 (E): CB 32.544 32.544 31.636 0.908 RESID 168 (E): H 8.534 8.534 8.449 0.085 RESID 169 (T): N 113.112 113.112 112.584 0.528 RESID 169 (T): HA 4.436 4.436 4.450 -0.014 RESID 169 (T): C 173.498 173.498 173.547 -0.049 RESID 169 (T): CA 61.481 61.481 61.464 0.017 RESID 169 (T): CB 70.152 70.152 70.518 -0.366 RESID 169 (T): H 8.724 8.724 8.387 0.337 RESID 170 (G): N 108.019 108.019 112.084 -4.065 RESID 170 (G): C 173.724 173.724 173.049 0.675 RESID 170 (G): CA 46.089 46.089 46.130 -0.041 RESID 170 (G): H 8.407 8.407 8.199 0.208 RESID 171 (G): N 108.426 108.426 108.035 0.391 RESID 171 (G): C 173.321 173.321 172.618 0.703 RESID 171 (G): CA 45.900 45.900 45.858 0.042 RESID 171 (G): H 7.918 7.918 7.993 -0.075 RESID 172 (R): N 121.603 121.603 124.246 -2.643 RESID 172 (R): HA 4.282 4.282 4.575 -0.293 RESID 172 (R): C 175.010 175.010 175.663 -0.653 RESID 172 (R): CA 56.194 56.194 55.410 0.784 RESID 172 (R): CB 30.604 30.604 30.778 -0.174 RESID 172 (R): H 8.005 8.005 8.411 -0.406 RESID 173 (L): N 123.359 123.359 123.194 0.165 RESID 173 (L): HA 4.197 4.197 4.460 -0.263 RESID 173 (L): C 175.601 175.601 177.485 -1.884 RESID 173 (L): CA 56.128 56.128 55.030 1.098 RESID 173 (L): CB 42.844 42.844 41.588 1.256 RESID 173 (L): H 8.458 8.458 8.370 0.088 RESID 174 (N): N 118.703 118.703 118.761 -0.058 RESID 174 (N): HA 5.082 5.082 4.967 0.115 RESID 174 (N): C 170.928 170.928 173.449 -2.521 RESID 174 (N): CA 51.065 51.065 51.559 -0.494 RESID 174 (N): CB 39.723 39.723 37.925 1.798 RESID 174 (N): H 7.920 7.920 8.153 -0.233 RESID 175 (P): HA 5.107 5.107 4.327 0.780 RESID 175 (P): C 174.798 174.798 176.194 -1.396 RESID 175 (P): CA 62.540 62.540 62.882 -0.342 RESID 175 (P): CB 32.325 32.325 32.108 0.217 RESID 176 (S): N 119.226 119.226 115.469 3.757 RESID 176 (S): HA 4.107 4.107 4.219 -0.112 RESID 176 (S): C 173.269 173.269 174.159 -0.890 RESID 176 (S): CA 59.755 59.755 58.539 1.216 RESID 176 (S): CB 64.075 64.075 62.990 1.085 RESID 176 (S): H 8.429 8.429 8.222 0.207 RESID 177 (E): N 127.233 127.233 120.367 6.866 RESID 177 (E): HA 4.527 4.527 4.185 0.342 RESID 177 (E): C 172.752 172.752 176.329 -3.577 RESID 177 (E): CA 56.133 56.133 56.736 -0.603 RESID 177 (E): CB 31.251 31.251 30.164 1.087 RESID 177 (E): H 8.075 8.075 8.325 -0.250 RESID 178 (I): N 124.536 124.536 114.144 10.392 RESID 178 (I): HA 4.773 4.773 4.650 0.123 RESID 178 (I): C 174.097 174.097 175.528 -1.431 RESID 178 (I): CA 60.257 60.257 60.343 -0.086 RESID 178 (I): CB 39.202 39.202 38.678 0.524 RESID 178 (I): H 8.388 8.388 7.544 0.844 RESID 179 (R): N 127.001 127.001 125.083 1.918 RESID 179 (R): HA 4.888 4.888 4.661 0.227 RESID 179 (R): C 173.066 173.066 174.476 -1.410 RESID 179 (R): CA 53.857 53.857 53.596 0.260 RESID 179 (R): CB 35.040 35.040 34.640 0.400 RESID 179 (R): H 8.859 8.859 8.376 0.483 RESID 180 (D): N 123.986 123.986 120.689 3.297 RESID 180 (D): HA 4.450 4.450 4.668 -0.218 RESID 180 (D): C 176.171 176.171 176.583 -0.412 RESID 180 (D): CA 54.502 54.502 54.553 -0.052 RESID 180 (D): CB 43.459 43.459 40.234 3.224 RESID 180 (D): H 8.727 8.727 8.722 0.005 RESID 181 (A): N 130.994 130.994 127.923 3.071 RESID 181 (A): HA 3.517 3.517 4.052 -0.535 RESID 181 (A): C 175.373 175.373 178.146 -2.773 RESID 181 (A): CA 55.196 55.196 54.143 1.053 RESID 181 (A): CB 18.266 18.266 17.865 0.401 RESID 181 (A): H 8.741 8.741 8.262 0.479 RESID 182 (L): N 114.377 114.377 116.718 -2.341 RESID 182 (L): HA 4.019 4.019 4.124 -0.105 RESID 182 (L): C 178.118 178.118 178.570 -0.452 RESID 182 (L): CA 56.586 56.586 57.057 -0.471 RESID 182 (L): CB 41.092 41.092 41.391 -0.299 RESID 182 (L): H 8.324 8.324 8.195 0.129 RESID 183 (T): N 107.179 107.179 110.528 -3.349 RESID 183 (T): HA 4.397 4.397 4.399 -0.002 RESID 183 (T): C 175.103 175.103 175.815 -0.712 RESID 183 (T): CA 61.290 61.290 62.114 -0.824 RESID 183 (T): CB 71.039 71.039 70.989 0.050 RESID 183 (T): H 7.582 7.582 7.569 0.013 RESID 184 (G): N 112.846 112.846 112.576 0.270 RESID 184 (G): C 172.192 172.192 174.859 -2.667 RESID 184 (G): CA 45.794 45.794 45.882 -0.088 RESID 184 (G): H 8.382 8.382 8.392 -0.010 RESID 185 (E): N 122.081 122.081 118.240 3.841 RESID 185 (E): HA 4.180 4.180 4.267 -0.087 RESID 185 (E): C 174.503 174.503 176.609 -2.106 RESID 185 (E): CA 55.488 55.488 56.308 -0.820 RESID 185 (E): CB 31.102 31.102 30.380 0.722 RESID 185 (E): H 7.937 7.937 7.641 0.296 RESID 186 (L): N 122.997 122.997 117.298 5.699 RESID 186 (L): HA 4.271 4.271 4.360 -0.089 RESID 186 (L): C 175.746 175.746 176.171 -0.425 RESID 186 (L): CA 56.077 56.077 54.608 1.469 RESID 186 (L): CB 41.827 41.827 42.736 -0.909 RESID 186 (L): H 8.615 8.615 8.194 0.421 RESID 187 (F): N 127.401 127.401 119.822 7.579 RESID 187 (F): HA 4.390 4.390 4.509 -0.119 RESID 187 (F): C 173.366 173.366 175.694 -2.328 RESID 187 (F): CA 57.746 57.746 59.105 -1.359 RESID 187 (F): CB 40.835 40.835 39.493 1.342 RESID 187 (F): H 8.798 8.798 8.352 0.446 RESID 188 (R): N 127.470 127.470 121.808 5.662 RESID 188 (R): HA 4.174 4.174 4.233 -0.059 RESID 188 (R): C 173.290 173.290 175.515 -2.225 RESID 188 (R): CA 55.338 55.338 57.160 -1.822 RESID 188 (R): CB 31.080 31.080 30.666 0.414 RESID 188 (R): H 8.019 8.019 8.071 -0.052 RESID 189 (Q): N 124.578 124.578 122.817 1.761 RESID 189 (Q): HA 4.071 4.071 4.304 -0.233 RESID 189 (Q): C 173.819 173.819 175.650 -1.831 RESID 189 (Q): CA 55.784 55.784 55.429 0.355 RESID 189 (Q): CB 29.808 29.808 29.382 0.426 RESID 189 (Q): H 8.174 8.174 8.245 -0.071 N HA C CA CB H RESID 4 (N): 1.252 0.053 -3.143 -1.422 0.351 -0.023 RESID 5 (L): 4.029 0.174 -1.318 -1.964 0.207 -0.102 RESID 6 (Q): 3.973 0.100 -2.670 -1.194 0.498 0.115 RESID 7 (R): 2.480 0.003 -1.530 -0.846 -0.400 0.121 RESID 8 (D): 2.816 -0.185 -1.618 -0.821 -0.473 0.055 RESID 9 (A): 3.349 0.004 -0.364 -0.302 0.342 0.153 RESID 10 (I): 2.599 -0.174 -1.709 0.405 -0.807 0.040 RESID 11 (A): 1.360 -0.021 -0.271 0.279 -0.211 -0.258 RESID 12 (A): -0.368 0.045 -0.255 -0.277 -0.856 -0.117 RESID 13 (A): 1.284 -0.455 -1.966 -0.443 -0.387 -0.137 RESID 14 (I): 5.690 -0.581 -1.431 0.749 0.297 -0.349 RESID 15 (D): -0.301 0.025 -1.410 0.137 -0.617 -0.588 RESID 16 (V): 1.517 -0.219 -0.350 0.298 -0.736 -0.713 RESID 17 (L): 1.521 0.403 3.290 -0.536 -1.010 0.376 RESID 18 (N): 5.998 0.137 -2.370 -0.667 -1.210 0.662 RESID 19 (E): 4.039 0.161 -3.085 -1.336 -0.841 -0.878 RESID 20 (E): -4.747 -0.124 -1.649 0.357 -1.287 -0.601 RESID 21 (R): -1.942 0.011 -0.267 -0.959 1.610 -0.981 RESID 22 (V): -0.171 -0.610 -1.148 1.220 -0.383 -0.826 RESID 23 (I): -4.064 0.007 -1.607 0.256 1.015 -0.713 RESID 24 (A): -0.029 1.315 -1.085 -2.407 3.386 -0.122 RESID 25 (Y): -8.576 0.090 -4.467 -0.034 -5.578 -0.557 RESID 26 (P): ----- -0.788 -2.500 0.040 -2.186 ----- RESID 27 (T): -9.741 -0.449 -2.862 -0.491 -2.318 -1.378 RESID 28 (E): -3.061 ----- -3.178 3.157 -1.194 1.449 RESID 29 (A): -1.085 0.482 -1.550 -1.346 2.826 0.702 RESID 30 (V): -7.995 0.609 0.504 -2.544 1.702 -0.122 RESID 31 (F): -1.251 0.010 -3.160 -0.973 -0.052 0.336 RESID 32 (G): 3.126 ----- -0.849 -1.666 ----- 0.692 RESID 33 (V): -1.666 -0.139 -0.362 0.320 -1.009 -0.399 RESID 34 (G): -0.200 ----- -2.415 1.669 ----- -0.136 RESID 35 (C): -5.530 -0.066 -3.241 -1.064 0.199 -1.558 RESID 36 (D): 2.759 ----- -0.467 0.678 2.961 0.028 RESID 37 (P): ----- 0.208 -1.198 -0.118 0.721 ----- RESID 38 (D): -2.622 0.469 -0.354 -0.931 1.758 -0.610 RESID 39 (S): 1.797 0.005 -2.770 -2.341 -4.450 -0.489 RESID 40 (E): 9.326 ----- -1.840 0.066 -0.847 -0.431 RESID 41 (T): 0.047 -0.580 -1.232 0.778 0.409 -0.220 RESID 42 (A): 3.296 -0.313 -2.274 0.492 1.133 0.468 RESID 43 (V): 0.931 0.359 -0.583 0.556 -0.986 0.665 RESID 44 (M): 0.968 0.282 0.870 -1.811 -2.850 0.488 RESID 45 (R): 3.090 0.034 -0.626 0.509 -0.661 -0.451 RESID 46 (L): 6.159 -0.179 -2.126 1.666 -0.597 0.454 RESID 47 (L): 2.909 -0.063 -0.060 0.659 -1.840 0.960 RESID 48 (E): 2.649 -0.011 0.192 0.265 -0.505 0.368 RESID 49 (L): 7.175 -0.306 -0.987 1.335 0.292 0.350 RESID 50 (K): -3.031 -0.123 -2.500 -0.722 -1.075 -0.465 RESID 51 (Q): 1.528 0.571 -1.727 -0.432 -1.279 0.388 RESID 52 (R): 2.578 0.637 -2.431 -4.669 5.040 -0.280 RESID 53 (P): ----- -0.477 -0.718 -2.582 0.958 ----- RESID 54 (V): 4.556 1.066 -2.725 -2.618 0.675 0.797 RESID 55 (D): 0.834 -0.361 -2.475 -0.915 0.243 0.368 RESID 56 (K): 0.224 0.168 -1.003 2.421 -0.312 -0.776 RESID 57 (G): -0.893 ----- -3.656 -0.819 ----- -0.926 RESID 58 (L): 0.841 0.175 -2.558 -2.157 5.282 0.535 RESID 59 (I): 4.747 0.067 -0.262 -0.051 -6.531 0.072 RESID 60 (L): -0.592 0.455 -1.788 -0.596 -0.831 0.009 RESID 61 (I): 1.557 0.081 -2.466 0.224 1.076 0.902 RESID 62 (A): -5.023 0.335 -0.971 0.445 2.147 -0.665 RESID 63 (A): -5.059 -0.829 -1.211 0.942 0.772 -0.572 RESID 64 (N): -6.750 -0.385 -2.857 0.189 -0.792 -0.711 RESID 65 (Y): 0.632 -0.520 -1.458 -0.515 0.815 0.292 RESID 66 (E): 0.511 -0.597 0.273 0.910 -0.474 -0.436 RESID 67 (Q): 1.703 -0.418 -1.122 1.441 0.301 -0.114 RESID 68 (L): -3.727 -0.468 -2.300 -0.261 1.470 -0.825 RESID 69 (K): 0.287 ----- -3.266 1.688 -1.934 -0.893 RESID 70 (P): ----- -0.485 -0.484 1.595 -1.013 ----- RESID 71 (Y): -6.711 -0.566 -0.118 0.251 0.345 0.135 RESID 72 (I): -4.049 0.704 -2.930 0.042 0.657 -0.010 RESID 73 (D): -1.404 0.424 -3.615 -2.442 -0.191 -0.137 RESID 74 (D): 4.967 0.354 2.275 -1.630 1.282 -0.288 RESID 75 (T): 0.567 -0.267 -1.390 0.784 0.813 0.763 RESID 76 (M): 4.345 0.053 -0.423 0.020 -3.812 1.137 RESID 77 (L): 1.118 0.137 1.383 0.372 0.029 -0.058 RESID 78 (T): -2.026 -0.054 -0.111 -0.193 0.196 1.136 RESID 79 (D): -2.071 -0.095 -0.584 0.261 -1.102 0.028 RESID 80 (V): 1.198 0.025 -0.056 0.236 0.042 0.438 RESID 81 (Q): 3.248 -0.176 -0.087 -0.087 0.803 -0.923 RESID 82 (R): 1.352 -0.555 -3.024 1.918 0.893 0.440 RESID 83 (E): -0.449 0.029 -0.950 -0.373 -0.396 -0.155 RESID 84 (T): 0.655 -0.330 -2.352 -0.925 -0.341 -0.538 RESID 85 (I): 2.460 -1.094 -0.991 -0.861 -0.222 -1.225 RESID 86 (F): -2.655 -0.158 0.524 -1.300 -3.222 -0.131 RESID 87 (S): 0.761 0.108 -1.084 0.255 -0.683 -0.658 RESID 88 (R): -0.559 0.011 -1.944 0.008 0.813 -0.126 RESID 89 (W): -1.773 1.092 -1.103 -6.809 5.148 -0.065 RESID 90 (P): ----- 0.097 -0.978 -2.251 1.353 ----- RESID 91 (G): 7.902 ----- -1.456 1.539 ----- 1.628 RESID 92 (P): ----- 0.156 -2.300 -0.448 -3.178 ----- RESID 93 (V): 7.942 0.193 -1.724 2.441 0.341 1.447 RESID 94 (T): 8.224 0.579 -1.266 -1.676 -0.057 0.589 RESID 95 (F): 3.020 0.519 -0.580 0.948 2.403 1.458 RESID 96 (V): 2.405 0.086 -0.390 0.146 0.494 0.623 RESID 97 (F): 4.246 -0.025 -2.497 -0.584 1.727 0.786 RESID 98 (P): ----- -0.809 -3.001 1.329 1.108 ----- RESID 99 (A): -2.387 1.124 -2.507 -2.215 1.566 0.733 RESID 100 (P): ----- ----- -0.691 -1.420 0.964 ----- RESID 101 (A): 2.049 -0.060 -0.081 1.778 -0.729 0.570 RESID 102 (T): 23.827 -0.409 -0.402 -0.890 -0.532 -1.239 RESID 103 (T): 9.180 0.007 -3.858 -1.553 1.001 -0.261 RESID 104 (P): ----- ----- 1.137 0.716 -2.375 ----- RESID 105 (R): 7.408 0.318 0.935 -1.229 -1.100 0.402 RESID 106 (W): -3.908 -0.148 -2.106 0.234 -3.325 -1.197 RESID 107 (L): 6.843 0.241 -1.152 -1.570 5.627 -0.170 RESID 108 (T): -3.542 -0.387 3.702 0.380 -3.103 -0.066 RESID 109 (G): 4.168 ----- 0.780 -0.469 ----- -0.053 RESID 110 (R): 7.767 -0.185 -1.589 0.096 -2.081 0.685 RESID 111 (F): 3.126 -0.141 -1.808 0.501 0.650 -0.677 RESID 112 (D): 5.041 0.401 -0.554 0.057 0.569 0.163 RESID 113 (S): -0.489 -0.085 -2.261 -0.838 0.817 -0.297 RESID 114 (L): 8.683 -0.175 -3.222 0.158 3.329 0.853 RESID 115 (A): 9.921 0.318 -1.926 -1.470 1.157 -0.058 RESID 116 (V): -8.786 0.761 -0.303 -1.925 -0.841 0.860 RESID 117 (R): -1.216 0.031 -2.055 2.248 2.533 -0.093 RESID 118 (V): ----- -1.337 -1.897 -0.202 -4.099 ----- RESID 119 (T): -1.979 -0.233 -2.532 -0.597 -0.932 -1.228 RESID 120 (D): -6.293 -0.552 1.393 -2.165 0.604 -0.234 RESID 121 (H): 8.522 ----- 0.139 0.563 0.833 0.071 RESID 122 (P): ----- -0.610 -4.253 3.426 -0.657 ----- RESID 123 (L): 3.538 0.080 -1.330 1.312 0.349 0.361 RESID 124 (V): 3.525 -0.569 -1.040 0.844 0.166 -0.342 RESID 125 (V): 2.407 -0.527 -1.552 1.141 1.724 1.123 RESID 126 (A): -0.200 0.043 -0.434 0.169 -0.037 -0.816 RESID 127 (L): 3.937 -0.265 -2.423 1.217 1.304 0.878 RESID 128 (C): 1.048 -0.065 0.429 2.298 -0.949 0.171 RESID 129 (Q): 1.826 -0.256 -1.226 0.882 0.816 -0.083 RESID 130 (A): 0.343 -0.023 -1.673 0.026 0.660 0.064 RESID 131 (Y): 1.153 0.236 -1.825 -2.529 0.348 1.129 RESID 132 (G): 0.926 ----- -2.598 -0.440 ----- -0.082 RESID 133 (K): 2.038 -0.156 -4.604 1.247 -1.666 -0.043 RESID 134 (P): ----- 0.488 -3.986 -1.368 1.575 ----- RESID 135 (L): -6.819 -0.226 1.872 -0.715 -0.487 -0.342 RESID 136 (V): -2.278 0.343 0.145 0.773 -0.123 -1.057 RESID 137 (S): 1.412 -0.238 -1.418 2.537 1.616 0.367 RESID 138 (T): 1.415 0.043 -2.541 -0.969 -1.950 -0.705 RESID 139 (S): ----- -0.386 -0.309 1.043 0.070 ----- RESID 140 (A): -0.436 -0.096 -3.955 -0.945 -0.919 0.123 RESID 141 (N): 2.032 0.015 -0.404 1.230 0.077 -0.524 RESID 142 (L): 4.384 -0.512 -0.472 0.080 -4.015 0.034 RESID 143 (S): 2.803 -0.387 -0.310 -0.194 -0.846 0.512 RESID 144 (G): 8.676 ----- -0.864 0.225 ----- 0.758 RESID 145 (L): 0.700 0.012 -2.241 0.798 -2.456 0.256 RESID 147 (P): ----- ----- -0.409 0.283 -0.149 ----- RESID 148 (C): 3.187 -0.380 -0.982 4.144 3.381 0.118 RESID 149 (R): -0.865 0.325 -1.754 -0.935 2.232 1.495 RESID 150 (T): -0.443 1.181 -1.975 -1.377 1.667 -0.125 RESID 151 (V): 4.973 ----- -1.715 1.309 0.291 0.479 RESID 152 (D): 1.234 -0.149 -0.463 0.328 0.230 -0.300 RESID 153 (E): 1.901 -0.099 -1.298 0.569 -0.183 -0.293 RESID 154 (V): 1.320 0.119 -0.497 0.368 -0.982 -0.284 RESID 155 (R): 0.359 -0.470 -0.646 -0.316 -0.023 0.304 RESID 156 (A): 2.077 -0.166 -1.594 0.812 -0.175 -0.307 RESID 157 (Q): -0.065 -0.137 -1.180 1.241 0.457 -0.518 RESID 158 (F): 0.832 -0.750 -0.725 0.229 -2.148 0.146 RESID 159 (G): 3.335 ----- -1.497 -0.437 ----- -0.471 RESID 160 (A): 1.004 -0.373 -1.070 0.648 -0.552 0.791 RESID 161 (A): 2.808 0.516 0.057 -1.474 0.856 -0.022 RESID 162 (F): 13.759 -0.247 -1.486 -1.325 1.437 -0.281 RESID 163 (P): ----- -0.240 -1.992 -0.217 1.135 ----- RESID 164 (V): 12.287 0.549 -1.103 -0.523 -0.206 0.417 RESID 165 (V): 14.258 -0.133 -2.381 -0.017 2.425 0.414 RESID 166 (P): ----- -0.103 -2.477 -1.423 -0.247 ----- RESID 167 (G): -3.596 ----- -2.962 -1.050 ----- -1.162 RESID 168 (E): 0.453 0.041 1.742 -1.218 0.908 0.085 RESID 169 (T): 0.528 -0.014 -0.049 0.017 -0.366 0.337 RESID 170 (G): -4.065 ----- 0.675 -0.041 ----- 0.208 RESID 171 (G): 0.391 ----- 0.703 0.042 ----- -0.075 RESID 172 (R): -2.643 -0.293 -0.653 0.784 -0.174 -0.406 RESID 173 (L): 0.165 -0.263 -1.884 1.098 1.256 0.088 RESID 174 (N): -0.058 0.115 -2.521 -0.494 1.798 -0.233 RESID 175 (P): ----- 0.780 -1.396 -0.342 0.217 ----- RESID 176 (S): 3.757 -0.112 -0.890 1.216 1.085 0.207 RESID 177 (E): 6.866 0.342 -3.577 -0.603 1.087 -0.250 RESID 178 (I): 10.392 0.123 -1.431 -0.086 0.524 0.844 RESID 179 (R): 1.918 0.227 -1.410 0.260 0.400 0.483 RESID 180 (D): 3.297 -0.218 -0.412 -0.052 3.224 0.005 RESID 181 (A): 3.071 -0.535 -2.773 1.053 0.401 0.479 RESID 182 (L): -2.341 -0.105 -0.452 -0.471 -0.299 0.129 RESID 183 (T): -3.349 -0.002 -0.712 -0.824 0.050 0.013 RESID 184 (G): 0.270 ----- -2.667 -0.088 ----- -0.010 RESID 185 (E): 3.841 -0.087 -2.106 -0.820 0.722 0.296 RESID 186 (L): 5.699 -0.089 -0.425 1.469 -0.909 0.421 RESID 187 (F): 7.579 -0.119 -2.328 -1.359 1.342 0.446 RESID 188 (R): 5.662 -0.059 -2.225 -1.822 0.414 -0.052 RESID 189 (Q): 1.761 -0.233 -1.831 0.355 0.426 -0.071 DATA CS_STAT_INFO N RMS: 4.736 ppm Count: 168 Average Difference: -1.562 +/- 4.484 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 186 Average Difference: 0.022 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.887 ppm Count: 186 Average Difference: 1.322 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 186 Average Difference: 0.132 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 174 Average Difference: -0.069 +/- 1.753 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 168 Average Difference: -0.016 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.615 0.008 RESID 3 (N): C 174.127 174.127 175.094 -0.967 RESID 3 (N): CA 53.199 53.199 54.368 -1.169 RESID 3 (N): CB 38.892 38.892 38.472 0.420 RESID 4 (N): N 121.054 121.054 113.127 7.927 RESID 4 (N): HA 4.636 4.636 4.807 -0.171 RESID 4 (N): C 173.961 173.961 175.098 -1.137 RESID 4 (N): CA 54.075 54.075 53.237 0.838 RESID 4 (N): CB 38.287 38.287 38.153 0.134 RESID 4 (N): H 8.567 8.567 8.214 0.353 RESID 5 (L): N 123.529 123.529 123.436 0.093 RESID 5 (L): HA 4.151 4.151 3.993 0.158 RESID 5 (L): C 177.157 177.157 178.361 -1.204 RESID 5 (L): CA 56.708 56.708 58.597 -1.889 RESID 5 (L): CB 41.788 41.788 41.606 0.182 RESID 5 (L): H 8.084 8.084 8.191 -0.107 RESID 6 (Q): N 122.323 122.323 117.739 4.584 RESID 6 (Q): HA 4.062 4.062 3.891 0.171 RESID 6 (Q): C 175.439 175.439 177.808 -2.369 RESID 6 (Q): CA 57.994 57.994 59.899 -1.905 RESID 6 (Q): CB 28.954 28.954 28.348 0.606 RESID 6 (Q): H 8.310 8.310 8.539 -0.229 RESID 7 (R): N 122.314 122.314 119.122 3.192 RESID 7 (R): HA 4.023 4.023 4.012 0.011 RESID 7 (R): C 177.094 177.094 178.274 -1.180 RESID 7 (R): CA 58.748 58.748 59.322 -0.574 RESID 7 (R): CB 29.783 29.783 29.671 0.112 RESID 7 (R): H 8.164 8.164 7.932 0.232 RESID 8 (D): N 122.398 122.398 119.851 2.547 RESID 8 (D): HA 4.420 4.420 4.508 -0.088 RESID 8 (D): C 176.645 176.645 178.133 -1.488 RESID 8 (D): CA 56.286 56.286 57.356 -1.070 RESID 8 (D): CB 40.228 40.228 40.576 -0.348 RESID 8 (D): H 8.330 8.330 8.295 0.035 RESID 9 (A): N 126.091 126.091 122.488 3.603 RESID 9 (A): HA 4.161 4.161 4.022 0.139 RESID 9 (A): C 179.393 179.393 179.762 -0.369 RESID 9 (A): CA 54.876 54.876 55.378 -0.502 RESID 9 (A): CB 18.839 18.839 18.728 0.111 RESID 9 (A): H 8.191 8.191 7.897 0.294 RESID 10 (I): N 121.817 121.817 119.367 2.450 RESID 10 (I): HA 3.525 3.525 3.651 -0.126 RESID 10 (I): C 175.414 175.414 177.867 -2.453 RESID 10 (I): CA 64.916 64.916 65.383 -0.467 RESID 10 (I): CB 37.411 37.411 37.894 -0.483 RESID 10 (I): H 8.177 8.177 8.051 0.126 RESID 11 (A): N 123.770 123.770 122.620 1.150 RESID 11 (A): HA 3.946 3.946 3.956 -0.010 RESID 11 (A): C 178.972 178.972 179.238 -0.266 RESID 11 (A): CA 55.432 55.432 55.231 0.201 RESID 11 (A): CB 17.861 17.861 18.111 -0.250 RESID 11 (A): H 7.906 7.906 8.589 -0.683 RESID 12 (A): N 120.766 120.766 121.038 -0.272 RESID 12 (A): HA 4.081 4.081 3.988 0.093 RESID 12 (A): C 178.989 178.989 179.237 -0.248 RESID 12 (A): CA 54.654 54.654 54.996 -0.342 RESID 12 (A): CB 17.682 17.682 18.458 -0.776 RESID 12 (A): H 7.922 7.922 8.166 -0.244 RESID 13 (A): N 123.093 123.093 122.117 0.976 RESID 13 (A): HA 3.783 3.783 4.037 -0.254 RESID 13 (A): C 177.735 177.735 179.613 -1.878 RESID 13 (A): CA 54.752 54.752 55.187 -0.435 RESID 13 (A): CB 18.359 18.359 18.883 -0.524 RESID 13 (A): H 7.793 7.793 7.784 0.009 RESID 14 (I): N 120.835 120.835 114.513 6.322 RESID 14 (I): HA 3.094 3.094 3.731 -0.637 RESID 14 (I): C 176.036 176.036 177.322 -1.286 RESID 14 (I): CA 65.331 65.331 64.799 0.533 RESID 14 (I): CB 37.710 37.710 37.483 0.227 RESID 14 (I): H 8.101 8.101 8.128 -0.027 RESID 15 (D): N 121.557 121.557 122.031 -0.474 RESID 15 (D): HA 4.379 4.379 4.367 0.012 RESID 15 (D): C 177.414 177.414 178.934 -1.520 RESID 15 (D): CA 57.885 57.885 57.805 0.080 RESID 15 (D): CB 39.705 39.705 40.337 -0.632 RESID 15 (D): H 7.456 7.456 8.347 -0.891 RESID 16 (V): N 121.544 121.544 120.022 1.522 RESID 16 (V): HA 3.454 3.454 3.625 -0.171 RESID 16 (V): C 178.087 178.087 178.301 -0.214 RESID 16 (V): CA 66.500 66.500 66.186 0.314 RESID 16 (V): CB 31.134 31.134 31.753 -0.619 RESID 16 (V): H 7.146 7.146 7.936 -0.790 RESID 17 (L): N 123.377 123.377 121.690 1.687 RESID 17 (L): HA 4.511 4.511 4.087 0.424 RESID 17 (L): C 181.580 181.580 178.550 3.030 RESID 17 (L): CA 57.454 57.454 58.018 -0.564 RESID 17 (L): CB 40.991 40.991 42.122 -1.131 RESID 17 (L): H 8.503 8.503 7.965 0.538 RESID 18 (N): N 121.118 121.118 115.390 5.728 RESID 18 (N): HA 4.723 4.723 4.636 0.087 RESID 18 (N): C 174.689 174.689 177.364 -2.675 RESID 18 (N): CA 54.922 54.922 54.943 -0.021 RESID 18 (N): CB 38.039 38.039 38.800 -0.761 RESID 18 (N): H 8.773 8.773 8.206 0.567 RESID 19 (E): N 122.095 122.095 118.332 3.763 RESID 19 (E): HA 4.414 4.414 4.260 0.154 RESID 19 (E): C 173.511 173.511 176.627 -3.116 RESID 19 (E): CA 56.045 56.045 57.229 -1.184 RESID 19 (E): CB 29.558 29.558 30.544 -0.986 RESID 19 (E): H 7.585 7.585 8.549 -0.964 RESID 20 (E): N 112.784 112.784 116.959 -4.175 RESID 20 (E): HA 3.921 3.921 3.994 -0.073 RESID 20 (E): C 173.674 173.674 174.745 -1.071 RESID 20 (E): CA 57.588 57.588 57.258 0.330 RESID 20 (E): CB 26.401 26.401 27.664 -1.263 RESID 20 (E): H 7.981 7.981 8.577 -0.596 RESID 21 (R): N 117.844 117.844 117.947 -0.103 RESID 21 (R): HA 4.602 4.602 4.474 0.128 RESID 21 (R): C 172.958 172.958 173.048 -0.090 RESID 21 (R): CA 54.453 54.453 55.171 -0.718 RESID 21 (R): CB 33.313 33.313 31.496 1.817 RESID 21 (R): H 6.939 6.939 7.585 -0.646 RESID 22 (V): N 119.997 119.997 120.218 -0.221 RESID 22 (V): HA 4.358 4.358 4.852 -0.494 RESID 22 (V): C 173.302 173.302 174.890 -1.588 RESID 22 (V): CA 61.144 61.144 59.749 1.395 RESID 22 (V): CB 33.697 33.697 34.139 -0.443 RESID 22 (V): H 7.306 7.306 8.191 -0.885 RESID 23 (I): N 116.971 116.971 121.005 -4.034 RESID 23 (I): HA 4.782 4.782 4.731 0.051 RESID 23 (I): C 172.762 172.762 174.410 -1.648 RESID 23 (I): CA 58.765 58.765 58.406 0.359 RESID 23 (I): CB 42.618 42.618 41.339 1.279 RESID 23 (I): H 8.115 8.115 8.902 -0.787 RESID 24 (A): N 123.094 123.094 122.697 0.397 RESID 24 (A): HA 5.851 5.851 4.338 1.513 RESID 24 (A): C 175.197 175.197 176.257 -1.060 RESID 24 (A): CA 49.902 49.902 52.463 -2.561 RESID 24 (A): CB 22.442 22.442 19.263 3.179 RESID 24 (A): H 8.439 8.439 8.513 -0.074 RESID 25 (Y): N 117.844 117.844 125.439 -7.595 RESID 25 (Y): HA 5.044 5.044 4.908 0.136 RESID 25 (Y): C 168.534 168.534 172.866 -4.332 RESID 25 (Y): CA 54.646 54.646 54.853 -0.207 RESID 25 (Y): CB 36.141 36.141 42.191 -6.050 RESID 25 (Y): H 8.491 8.491 8.658 -0.167 RESID 26 (P): HA 3.588 3.588 4.374 -0.786 RESID 26 (P): C 172.404 172.404 174.886 -2.482 RESID 26 (P): CA 62.435 62.435 62.271 0.164 RESID 26 (P): CB 30.815 30.815 32.966 -2.151 RESID 27 (T): N 106.959 106.959 115.351 -8.392 RESID 27 (T): HA 3.892 3.892 4.484 -0.592 RESID 27 (T): C 172.016 172.016 174.840 -2.824 RESID 27 (T): CA 60.004 60.004 60.848 -0.844 RESID 27 (T): CB 69.546 69.546 71.455 -1.909 RESID 27 (T): H 6.124 6.124 7.688 -1.564 RESID 28 (E): N 122.315 122.315 125.743 -3.428 RESID 28 (E): C 174.617 174.617 175.361 -0.744 RESID 28 (E): CA 62.740 62.740 56.993 5.747 RESID 28 (E): CB 28.441 28.441 27.892 0.549 RESID 28 (E): H 10.237 10.237 9.024 1.213 RESID 29 (A): N 119.826 119.826 119.947 -0.121 RESID 29 (A): HA 4.820 4.820 4.513 0.307 RESID 29 (A): C 175.465 175.465 175.043 0.422 RESID 29 (A): CA 52.585 52.585 52.258 0.327 RESID 29 (A): CB 22.223 22.223 20.835 1.388 RESID 29 (A): H 8.934 8.934 7.893 1.041 RESID 30 (V): N 109.492 109.492 118.664 -9.172 RESID 30 (V): HA 4.793 4.793 4.292 0.501 RESID 30 (V): C 175.765 175.765 174.193 1.572 RESID 30 (V): CA 58.590 58.590 60.633 -2.043 RESID 30 (V): CB 35.927 35.927 34.558 1.369 RESID 30 (V): H 7.409 7.409 7.701 -0.292 RESID 31 (F): N 124.493 124.493 125.336 -0.843 RESID 31 (F): HA 4.250 4.250 4.329 -0.079 RESID 31 (F): C 173.267 173.267 176.203 -2.936 RESID 31 (F): CA 59.713 59.713 60.280 -0.567 RESID 31 (F): CB 39.198 39.198 39.231 -0.033 RESID 31 (F): H 9.269 9.269 8.454 0.815 RESID 32 (G): N 111.549 111.549 108.281 3.268 RESID 32 (G): C 171.892 171.892 172.394 -0.502 RESID 32 (G): CA 42.889 42.889 44.999 -2.110 RESID 32 (G): H 9.239 9.239 8.027 1.212 RESID 33 (V): N 112.436 112.436 113.842 -1.406 RESID 33 (V): HA 5.368 5.368 5.392 -0.024 RESID 33 (V): C 173.984 173.984 174.182 -0.198 RESID 33 (V): CA 58.888 58.888 58.647 0.241 RESID 33 (V): CB 34.559 34.559 35.406 -0.847 RESID 33 (V): H 8.642 8.642 8.885 -0.243 RESID 34 (G): N 106.139 106.139 105.814 0.325 RESID 34 (G): C 169.405 169.405 171.871 -2.466 RESID 34 (G): CA 46.446 46.446 44.655 1.791 RESID 34 (G): H 8.770 8.770 8.967 -0.197 RESID 35 (C): N 111.171 111.171 116.635 -5.464 RESID 35 (C): HA 4.732 4.732 4.705 0.027 RESID 35 (C): C 169.522 169.522 172.639 -3.117 RESID 35 (C): CA 55.449 55.449 56.591 -1.142 RESID 35 (C): CB 31.276 31.276 30.306 0.970 RESID 35 (C): H 6.970 6.970 8.496 -1.526 RESID 36 (D): N 122.294 122.294 121.486 0.808 RESID 36 (D): C 173.912 173.912 175.391 -1.479 RESID 36 (D): CA 51.711 51.711 51.567 0.144 RESID 36 (D): CB 42.608 42.608 39.835 2.773 RESID 36 (D): H 8.649 8.649 8.712 -0.063 RESID 37 (P): HA 4.448 4.448 4.167 0.281 RESID 37 (P): C 175.124 175.124 177.179 -2.055 RESID 37 (P): CA 64.167 64.167 65.231 -1.064 RESID 37 (P): CB 32.747 32.747 31.971 0.776 RESID 38 (D): N 115.438 115.438 118.669 -3.231 RESID 38 (D): HA 4.875 4.875 4.713 0.162 RESID 38 (D): C 174.513 174.513 174.525 -0.012 RESID 38 (D): CA 54.803 54.803 54.204 0.599 RESID 38 (D): CB 41.797 41.797 38.965 2.832 RESID 38 (D): H 8.264 8.264 8.721 -0.457 RESID 39 (S): N 116.126 116.126 115.863 0.263 RESID 39 (S): HA 4.644 4.644 4.661 -0.017 RESID 39 (S): C 171.643 171.643 174.658 -3.015 RESID 39 (S): CA 55.128 55.128 57.561 -2.433 RESID 39 (S): CB 62.124 62.124 66.239 -4.115 RESID 39 (S): H 7.183 7.183 7.775 -0.592 RESID 40 (E): N 133.762 133.762 125.133 8.629 RESID 40 (E): C 176.461 176.461 178.093 -1.632 RESID 40 (E): CA 59.315 59.315 59.249 0.066 RESID 40 (E): CB 28.593 28.593 29.120 -0.527 RESID 40 (E): H 8.418 8.418 8.842 -0.424 RESID 41 (T): N 115.160 115.160 115.759 -0.599 RESID 41 (T): HA 3.485 3.485 4.030 -0.545 RESID 41 (T): C 174.834 174.834 175.997 -1.163 RESID 41 (T): CA 66.112 66.112 65.420 0.692 RESID 41 (T): CB 68.691 68.691 68.266 0.425 RESID 41 (T): H 7.809 7.809 8.064 -0.255 RESID 42 (A): N 127.352 127.352 123.217 4.135 RESID 42 (A): HA 3.811 3.811 4.109 -0.298 RESID 42 (A): C 177.238 177.238 179.609 -2.371 RESID 42 (A): CA 55.584 55.584 55.162 0.422 RESID 42 (A): CB 19.041 19.041 17.889 1.152 RESID 42 (A): H 8.513 8.513 8.207 0.306 RESID 43 (V): N 119.488 119.488 116.277 3.211 RESID 43 (V): HA 3.947 3.947 3.600 0.347 RESID 43 (V): C 177.114 177.114 177.880 -0.766 RESID 43 (V): CA 66.748 66.748 66.096 0.652 RESID 43 (V): CB 30.928 30.928 31.651 -0.723 RESID 43 (V): H 8.072 8.072 7.364 0.708 RESID 44 (M): N 119.188 119.188 119.477 -0.289 RESID 44 (M): HA 4.343 4.343 4.058 0.285 RESID 44 (M): C 179.321 179.321 178.587 0.734 RESID 44 (M): CA 57.535 57.535 59.356 -1.821 RESID 44 (M): CB 29.601 29.601 32.627 -3.026 RESID 44 (M): H 8.632 8.632 8.042 0.590 RESID 45 (R): N 123.343 123.343 119.695 3.648 RESID 45 (R): HA 4.085 4.085 4.055 0.030 RESID 45 (R): C 178.077 178.077 178.762 -0.685 RESID 45 (R): CA 59.984 59.984 59.120 0.864 RESID 45 (R): CB 29.426 29.426 29.836 -0.410 RESID 45 (R): H 7.895 7.895 8.334 -0.439 RESID 46 (L): N 126.501 126.501 121.350 5.151 RESID 46 (L): HA 3.878 3.878 4.139 -0.261 RESID 46 (L): C 176.844 176.844 178.559 -1.715 RESID 46 (L): CA 59.415 59.415 57.948 1.467 RESID 46 (L): CB 41.523 41.523 42.005 -0.482 RESID 46 (L): H 8.337 8.337 8.246 0.091 RESID 47 (L): N 121.230 121.230 116.165 5.065 RESID 47 (L): HA 3.872 3.872 4.086 -0.214 RESID 47 (L): C 178.703 178.703 179.125 -0.422 RESID 47 (L): CA 58.419 58.419 56.748 1.671 RESID 47 (L): CB 39.694 39.694 41.374 -1.680 RESID 47 (L): H 9.058 9.058 8.116 0.942 RESID 48 (E): N 121.525 121.525 119.939 1.586 RESID 48 (E): HA 4.068 4.068 4.101 -0.033 RESID 48 (E): C 178.367 178.367 178.371 -0.004 RESID 48 (E): CA 59.087 59.087 59.270 -0.183 RESID 48 (E): CB 29.436 29.436 29.834 -0.398 RESID 48 (E): H 8.227 8.227 7.694 0.533 RESID 49 (L): N 123.333 123.333 116.698 6.635 RESID 49 (L): HA 4.116 4.116 4.301 -0.185 RESID 49 (L): C 177.466 177.466 178.706 -1.240 RESID 49 (L): CA 57.929 57.929 57.290 0.639 RESID 49 (L): CB 42.643 42.643 41.955 0.688 RESID 49 (L): H 7.939 7.939 7.742 0.197 RESID 50 (K): N 114.639 114.639 117.202 -2.563 RESID 50 (K): HA 4.051 4.051 4.156 -0.105 RESID 50 (K): C 173.967 173.967 176.899 -2.932 RESID 50 (K): CA 55.960 55.960 57.002 -1.042 RESID 50 (K): CB 31.615 31.615 32.569 -0.954 RESID 50 (K): H 7.746 7.746 7.682 0.064 RESID 51 (Q): N 120.082 120.082 116.743 3.339 RESID 51 (Q): HA 4.579 4.579 4.071 0.508 RESID 51 (Q): C 173.267 173.267 175.590 -2.323 RESID 51 (Q): CA 56.828 56.828 57.028 -0.200 RESID 51 (Q): CB 26.439 26.439 26.714 -0.275 RESID 51 (Q): H 8.057 8.057 8.138 -0.081 RESID 52 (R): N 123.269 123.269 118.592 4.677 RESID 52 (R): HA 4.951 4.951 4.418 0.533 RESID 52 (R): C 172.109 172.109 174.566 -2.457 RESID 52 (R): CA 52.358 52.358 56.897 -4.539 RESID 52 (R): CB 34.449 34.449 29.696 4.753 RESID 52 (R): H 8.146 8.146 8.315 -0.169 RESID 53 (P): HA 3.942 3.942 4.447 -0.505 RESID 53 (P): C 177.456 177.456 177.714 -0.258 RESID 53 (P): CA 62.416 62.416 64.847 -2.431 RESID 53 (P): CB 32.547 32.547 31.273 1.274 RESID 54 (V): N 125.681 125.681 120.732 4.949 RESID 54 (V): HA 4.732 4.732 3.632 1.100 RESID 54 (V): C 174.627 174.627 176.855 -2.228 RESID 54 (V): CA 63.252 63.252 65.702 -2.450 RESID 54 (V): CB 32.246 32.246 31.847 0.399 RESID 54 (V): H 8.871 8.871 7.728 1.143 RESID 55 (D): N 117.827 117.827 116.756 1.071 RESID 55 (D): HA 4.257 4.257 4.588 -0.331 RESID 55 (D): C 176.255 176.255 178.331 -2.076 RESID 55 (D): CA 55.477 55.477 56.219 -0.742 RESID 55 (D): CB 41.176 41.176 40.898 0.278 RESID 55 (D): H 8.063 8.063 7.764 0.299 RESID 56 (K): N 119.330 119.330 119.090 0.240 RESID 56 (K): HA 4.261 4.261 4.127 0.134 RESID 56 (K): C 176.149 176.149 177.271 -1.122 RESID 56 (K): CA 59.494 59.494 56.972 2.522 RESID 56 (K): CB 32.755 32.755 33.049 -0.294 RESID 56 (K): H 7.071 7.071 7.950 -0.879 RESID 57 (G): N 107.729 107.729 108.825 -1.096 RESID 57 (G): C 170.742 170.742 174.449 -3.707 RESID 57 (G): CA 43.946 43.946 44.811 -0.865 RESID 57 (G): H 7.078 7.078 8.150 -1.072 RESID 58 (L): N 121.988 121.988 121.229 0.759 RESID 58 (L): HA 4.798 4.798 4.655 0.143 RESID 58 (L): C 173.446 173.446 176.058 -2.612 RESID 58 (L): CA 53.591 53.591 55.758 -2.167 RESID 58 (L): CB 47.742 47.742 42.465 5.277 RESID 58 (L): H 8.558 8.558 8.012 0.546 RESID 59 (I): N 121.051 121.051 116.124 4.927 RESID 59 (I): HA 4.754 4.754 4.732 0.022 RESID 59 (I): C 175.134 175.134 175.433 -0.299 RESID 59 (I): CA 59.809 59.809 59.840 -0.031 RESID 59 (I): CB 33.350 33.350 39.901 -6.551 RESID 59 (I): H 7.588 7.588 7.587 0.001 RESID 60 (L): N 123.383 123.383 123.472 -0.089 RESID 60 (L): HA 5.149 5.149 4.719 0.430 RESID 60 (L): C 173.283 173.283 175.009 -1.726 RESID 60 (L): CA 53.068 53.068 53.630 -0.562 RESID 60 (L): CB 44.011 44.011 45.142 -1.131 RESID 60 (L): H 8.085 8.085 8.057 0.028 RESID 61 (I): N 124.485 124.485 122.719 1.766 RESID 61 (I): HA 5.325 5.325 5.213 0.112 RESID 61 (I): C 171.260 171.260 173.729 -2.469 RESID 61 (I): CA 58.623 58.623 58.450 0.173 RESID 61 (I): CB 43.049 43.049 41.861 1.188 RESID 61 (I): H 9.220 9.220 8.342 0.878 RESID 62 (A): N 125.122 125.122 130.244 -5.122 RESID 62 (A): HA 5.169 5.169 4.937 0.232 RESID 62 (A): C 174.244 174.244 175.792 -1.548 RESID 62 (A): CA 50.801 50.801 50.448 0.353 RESID 62 (A): CB 24.610 24.610 22.149 2.461 RESID 62 (A): H 8.150 8.150 8.673 -0.523 RESID 63 (A): N 118.365 118.365 124.670 -6.305 RESID 63 (A): HA 4.133 4.133 4.532 -0.399 RESID 63 (A): C 175.974 175.974 176.783 -0.809 RESID 63 (A): CA 52.642 52.642 52.321 0.321 RESID 63 (A): CB 21.447 21.447 19.779 1.668 RESID 63 (A): H 7.854 7.854 8.507 -0.653 RESID 64 (N): N 109.697 109.697 114.999 -5.302 RESID 64 (N): HA 4.410 4.410 4.806 -0.396 RESID 64 (N): C 172.472 172.472 175.397 -2.925 RESID 64 (N): CA 52.031 52.031 51.773 0.258 RESID 64 (N): CB 39.882 39.882 40.189 -0.307 RESID 64 (N): H 7.219 7.219 7.802 -0.583 RESID 65 (Y): N 122.161 122.161 121.223 0.938 RESID 65 (Y): HA 3.796 3.796 4.318 -0.522 RESID 65 (Y): C 175.528 175.528 176.956 -1.428 RESID 65 (Y): CA 60.665 60.665 61.218 -0.553 RESID 65 (Y): CB 39.017 39.017 38.203 0.814 RESID 65 (Y): H 9.144 9.144 8.821 0.323 RESID 66 (E): N 119.993 119.993 119.460 0.533 RESID 66 (E): HA 3.550 3.550 4.136 -0.586 RESID 66 (E): C 177.870 177.870 177.620 0.250 RESID 66 (E): CA 60.267 60.267 59.397 0.870 RESID 66 (E): CB 28.180 28.180 28.655 -0.475 RESID 66 (E): H 8.524 8.524 8.954 -0.430 RESID 67 (Q): N 116.225 116.225 114.624 1.601 RESID 67 (Q): HA 3.968 3.968 4.377 -0.409 RESID 67 (Q): C 175.787 175.787 176.968 -1.181 RESID 67 (Q): CA 58.235 58.235 56.749 1.486 RESID 67 (Q): CB 29.709 29.709 29.304 0.405 RESID 67 (Q): H 7.584 7.584 7.715 -0.131 RESID 68 (L): N 116.389 116.389 120.280 -3.891 RESID 68 (L): HA 4.039 4.039 4.419 -0.380 RESID 68 (L): C 175.857 175.857 178.255 -2.398 RESID 68 (L): CA 55.366 55.366 55.914 -0.548 RESID 68 (L): CB 43.215 43.215 41.912 1.303 RESID 68 (L): H 7.078 7.078 8.126 -1.048 RESID 69 (K): N 120.060 120.060 118.666 1.394 RESID 69 (K): C 172.917 172.917 176.010 -3.093 RESID 69 (K): CA 60.864 60.864 58.841 2.023 RESID 69 (K): CB 30.362 30.362 31.824 -1.462 RESID 69 (K): H 7.033 7.033 7.809 -0.776 RESID 70 (P): HA 4.057 4.057 4.488 -0.431 RESID 70 (P): C 175.731 175.731 176.181 -0.450 RESID 70 (P): CA 64.923 64.923 62.982 1.941 RESID 70 (P): CB 31.155 31.155 32.394 -1.239 RESID 71 (Y): N 113.647 113.647 120.219 -6.572 RESID 71 (Y): HA 3.981 3.981 4.497 -0.516 RESID 71 (Y): C 173.808 173.808 174.059 -0.251 RESID 71 (Y): CA 58.761 58.761 59.170 -0.409 RESID 71 (Y): CB 39.992 39.992 39.400 0.592 RESID 71 (Y): H 7.980 7.980 7.648 0.332 RESID 72 (I): N 111.832 111.832 115.961 -4.129 RESID 72 (I): HA 4.841 4.841 4.077 0.764 RESID 72 (I): C 171.643 171.643 175.324 -3.681 RESID 72 (I): CA 59.436 59.436 59.645 -0.209 RESID 72 (I): CB 42.196 42.196 41.091 1.105 RESID 72 (I): H 7.229 7.229 7.288 -0.059 RESID 73 (D): N 120.903 120.903 120.756 0.147 RESID 73 (D): HA 4.941 4.941 4.394 0.547 RESID 73 (D): C 173.021 173.021 176.357 -3.336 RESID 73 (D): CA 52.141 52.141 55.956 -3.815 RESID 73 (D): CB 41.300 41.300 41.085 0.215 RESID 73 (D): H 8.401 8.401 8.831 -0.430 RESID 74 (D): N 123.004 123.004 114.001 9.003 RESID 74 (D): HA 4.879 4.879 4.355 0.524 RESID 74 (D): C 178.709 178.709 176.038 2.671 RESID 74 (D): CA 52.365 52.365 55.094 -2.729 RESID 74 (D): CB 41.747 41.747 40.322 1.425 RESID 74 (D): H 8.182 8.182 8.345 -0.163 RESID 75 (T): N 113.964 113.964 111.690 2.274 RESID 75 (T): HA 3.906 3.906 4.274 -0.368 RESID 75 (T): C 174.512 174.512 175.475 -0.963 RESID 75 (T): CA 65.218 65.218 63.561 1.657 RESID 75 (T): CB 69.754 69.754 68.858 0.896 RESID 75 (T): H 8.637 8.637 7.955 0.682 RESID 76 (M): N 120.492 120.492 117.814 2.678 RESID 76 (M): HA 4.557 4.557 4.503 0.054 RESID 76 (M): C 174.751 174.751 175.947 -1.196 RESID 76 (M): CA 56.146 56.146 55.709 0.437 RESID 76 (M): CB 29.031 29.031 32.456 -3.425 RESID 76 (M): H 8.885 8.885 7.822 1.063 RESID 77 (L): N 123.094 123.094 122.409 0.685 RESID 77 (L): HA 4.526 4.526 4.314 0.212 RESID 77 (L): C 176.658 176.658 175.763 0.895 RESID 77 (L): CA 55.023 55.023 55.588 -0.565 RESID 77 (L): CB 42.544 42.544 42.451 0.093 RESID 77 (L): H 7.255 7.255 7.606 -0.351 RESID 78 (T): N 115.997 115.997 116.701 -0.704 RESID 78 (T): HA 4.448 4.448 4.478 -0.030 RESID 78 (T): C 174.164 174.164 174.292 -0.128 RESID 78 (T): CA 60.000 60.000 59.613 0.387 RESID 78 (T): CB 71.404 71.404 70.904 0.499 RESID 78 (T): H 9.051 9.051 7.601 1.450 RESID 79 (D): N 122.460 122.460 123.462 -1.002 RESID 79 (D): HA 4.196 4.196 4.326 -0.130 RESID 79 (D): C 177.459 177.459 178.060 -0.601 RESID 79 (D): CA 58.036 58.036 57.511 0.525 RESID 79 (D): CB 39.497 39.497 40.498 -1.001 RESID 79 (D): H 8.851 8.851 8.791 0.060 RESID 80 (V): N 120.745 120.745 119.356 1.389 RESID 80 (V): HA 3.729 3.729 3.801 -0.072 RESID 80 (V): C 177.490 177.490 177.384 0.106 RESID 80 (V): CA 65.525 65.525 65.386 0.139 RESID 80 (V): CB 31.835 31.835 31.964 -0.129 RESID 80 (V): H 7.901 7.901 7.479 0.422 RESID 81 (Q): N 122.889 122.889 119.240 3.649 RESID 81 (Q): HA 3.883 3.883 4.071 -0.188 RESID 81 (Q): C 178.087 178.087 178.136 -0.049 RESID 81 (Q): CA 58.704 58.704 58.848 -0.144 RESID 81 (Q): CB 28.913 28.913 28.122 0.791 RESID 81 (Q): H 7.496 7.496 7.847 -0.351 RESID 82 (R): N 120.341 120.341 118.987 1.354 RESID 82 (R): HA 3.386 3.386 3.922 -0.536 RESID 82 (R): C 175.551 175.551 178.570 -3.019 RESID 82 (R): CA 60.338 60.338 58.415 1.923 RESID 82 (R): CB 29.903 29.903 28.961 0.942 RESID 82 (R): H 8.353 8.353 7.731 0.622 RESID 83 (E): N 119.915 119.915 119.900 0.015 RESID 83 (E): HA 4.100 4.100 4.046 0.054 RESID 83 (E): C 178.015 178.015 179.032 -1.017 RESID 83 (E): CA 59.418 59.418 59.711 -0.293 RESID 83 (E): CB 29.038 29.038 29.445 -0.407 RESID 83 (E): H 8.048 8.048 8.154 -0.106 RESID 84 (T): N 117.730 117.730 116.450 1.280 RESID 84 (T): HA 3.716 3.716 4.076 -0.360 RESID 84 (T): C 174.492 174.492 176.996 -2.504 RESID 84 (T): CA 66.232 66.232 67.344 -1.112 RESID 84 (T): CB 68.511 68.511 68.813 -0.302 RESID 84 (T): H 7.671 7.671 8.301 -0.630 RESID 85 (I): N 124.588 124.588 121.875 2.713 RESID 85 (I): HA 2.742 2.742 3.890 -1.148 RESID 85 (I): C 175.612 175.612 176.867 -1.255 RESID 85 (I): CA 63.623 63.623 64.571 -0.948 RESID 85 (I): CB 38.017 38.017 38.044 -0.027 RESID 85 (I): H 6.983 6.983 8.397 -1.414 RESID 86 (F): N 116.293 116.293 119.204 -2.911 RESID 86 (F): HA 4.204 4.204 4.433 -0.229 RESID 86 (F): C 177.062 177.062 176.576 0.486 RESID 86 (F): CA 59.315 59.315 60.479 -1.164 RESID 86 (F): CB 36.873 36.873 39.993 -3.120 RESID 86 (F): H 8.145 8.145 8.369 -0.224 RESID 87 (S): N 114.633 114.633 113.169 1.464 RESID 87 (S): HA 4.390 4.390 4.383 0.007 RESID 87 (S): C 174.046 174.046 174.504 -0.458 RESID 87 (S): CA 60.671 60.671 60.508 0.163 RESID 87 (S): CB 63.237 63.237 64.025 -0.788 RESID 87 (S): H 7.833 7.833 8.465 -0.632 RESID 88 (R): N 121.555 121.555 121.771 -0.216 RESID 88 (R): HA 4.465 4.465 4.559 -0.094 RESID 88 (R): C 173.240 173.240 175.035 -1.795 RESID 88 (R): CA 55.084 55.084 54.874 0.210 RESID 88 (R): CB 30.441 30.441 30.060 0.381 RESID 88 (R): H 7.616 7.616 7.774 -0.158 RESID 89 (W): N 120.876 120.876 122.933 -2.057 RESID 89 (W): HA 5.433 5.433 4.345 1.088 RESID 89 (W): C 173.605 173.605 174.809 -1.204 RESID 89 (W): CA 51.065 51.065 57.817 -6.752 RESID 89 (W): CB 33.355 33.355 28.063 5.292 RESID 89 (W): H 7.608 7.608 7.976 -0.368 RESID 90 (P): HA 4.485 4.485 4.362 0.123 RESID 90 (P): C 175.311 175.311 176.373 -1.062 RESID 90 (P): CA 61.694 61.694 64.088 -2.394 RESID 90 (P): CB 34.413 34.413 33.022 1.391 RESID 91 (G): N 114.281 114.281 106.340 7.941 RESID 91 (G): C 171.114 171.114 172.438 -1.324 RESID 91 (G): CA 46.487 46.487 44.901 1.587 RESID 91 (G): H 9.473 9.473 7.839 1.634 RESID 92 (P): HA 4.527 4.527 4.533 -0.006 RESID 92 (P): C 173.803 173.803 175.734 -1.931 RESID 92 (P): CA 63.037 63.037 63.032 0.005 RESID 92 (P): CB 29.092 29.092 32.361 -3.269 RESID 93 (V): N 125.784 125.784 117.677 8.107 RESID 93 (V): HA 4.258 4.258 4.190 0.068 RESID 93 (V): C 171.889 171.889 173.822 -1.933 RESID 93 (V): CA 62.170 62.170 60.087 2.083 RESID 93 (V): CB 34.234 34.234 34.515 -0.281 RESID 93 (V): H 8.807 8.807 7.349 1.458 RESID 94 (T): N 129.210 129.210 123.348 5.862 RESID 94 (T): HA 4.978 4.978 4.651 0.327 RESID 94 (T): C 171.973 171.973 173.203 -1.230 RESID 94 (T): CA 60.880 60.880 62.094 -1.214 RESID 94 (T): CB 69.782 69.782 69.809 -0.027 RESID 94 (T): H 8.902 8.902 8.653 0.249 RESID 95 (F): N 125.763 125.763 125.611 0.152 RESID 95 (F): HA 5.570 5.570 4.923 0.647 RESID 95 (F): C 174.118 174.118 174.708 -0.590 RESID 95 (F): CA 56.558 56.558 56.382 0.176 RESID 95 (F): CB 44.415 44.415 42.437 1.978 RESID 95 (F): H 9.750 9.750 8.159 1.591 RESID 96 (V): N 122.662 122.662 121.722 0.940 RESID 96 (V): HA 4.527 4.527 4.372 0.155 RESID 96 (V): C 174.794 174.794 175.019 -0.225 RESID 96 (V): CA 62.134 62.134 62.125 0.009 RESID 96 (V): CB 32.127 32.127 31.449 0.678 RESID 96 (V): H 8.896 8.896 8.424 0.472 RESID 97 (F): N 132.248 132.248 127.593 4.655 RESID 97 (F): HA 4.857 4.857 4.909 -0.052 RESID 97 (F): C 171.456 171.456 174.282 -2.826 RESID 97 (F): CA 55.502 55.502 55.706 -0.204 RESID 97 (F): CB 42.120 42.120 40.587 1.533 RESID 97 (F): H 9.319 9.319 8.641 0.678 RESID 98 (P): HA 3.884 3.884 4.735 -0.851 RESID 98 (P): C 172.793 172.793 176.100 -3.307 RESID 98 (P): CA 63.497 63.497 62.297 1.200 RESID 98 (P): CB 32.208 32.208 30.285 1.923 RESID 99 (A): N 126.126 126.126 128.368 -2.242 RESID 99 (A): HA 5.181 5.181 4.087 1.094 RESID 99 (A): C 173.850 173.850 176.641 -2.791 RESID 99 (A): CA 48.477 48.477 50.801 -2.325 RESID 99 (A): CB 20.123 20.123 18.500 1.623 RESID 99 (A): H 8.243 8.243 7.702 0.541 RESID 100 (P): C 175.808 175.808 175.614 0.194 RESID 100 (P): CA 61.719 61.719 62.906 -1.187 RESID 100 (P): CB 33.022 33.022 32.505 0.517 RESID 101 (A): N 123.863 123.863 123.123 0.740 RESID 101 (A): HA 4.009 4.009 4.420 -0.411 RESID 101 (A): C 176.502 176.502 177.268 -0.766 RESID 101 (A): CA 54.332 54.332 51.954 2.378 RESID 101 (A): CB 18.247 18.247 19.465 -1.218 RESID 101 (A): H 8.817 8.817 8.190 0.627 RESID 102 (T): N 135.451 135.451 114.106 21.345 RESID 102 (T): HA 3.883 3.883 4.360 -0.477 RESID 102 (T): C 174.834 174.834 175.047 -0.213 RESID 102 (T): CA 61.910 61.910 63.789 -1.879 RESID 102 (T): CB 68.732 68.732 69.202 -0.470 RESID 102 (T): H 6.937 6.937 8.718 -1.781 RESID 103 (T): N 125.315 125.315 113.507 11.808 RESID 103 (T): HA 4.283 4.283 4.685 -0.402 RESID 103 (T): C 170.368 170.368 172.577 -2.209 RESID 103 (T): CA 62.058 62.058 60.527 1.531 RESID 103 (T): CB 68.276 68.276 70.490 -2.214 RESID 103 (T): H 7.700 7.700 8.092 -0.392 RESID 104 (P): C 176.665 176.665 176.957 -0.292 RESID 104 (P): CA 62.856 62.856 62.824 0.032 RESID 104 (P): CB 30.340 30.340 32.342 -2.002 RESID 105 (R): N 123.437 123.437 116.089 7.348 RESID 105 (R): HA 4.698 4.698 3.977 0.721 RESID 105 (R): C 177.178 177.178 175.828 1.350 RESID 105 (R): CA 55.813 55.813 57.318 -1.505 RESID 105 (R): CB 30.248 30.248 28.879 1.369 RESID 105 (R): H 8.871 8.871 8.273 0.598 RESID 106 (W): N 115.137 115.137 118.883 -3.746 RESID 106 (W): HA 4.473 4.473 4.686 -0.213 RESID 106 (W): C 173.869 173.869 176.505 -2.636 RESID 106 (W): CA 58.917 58.917 58.306 0.611 RESID 106 (W): CB 25.124 25.124 28.873 -3.749 RESID 106 (W): H 6.556 6.556 7.632 -1.076 RESID 107 (L): N 119.252 119.252 112.214 7.038 RESID 107 (L): HA 4.663 4.663 4.235 0.428 RESID 107 (L): C 175.213 175.213 175.646 -0.433 RESID 107 (L): CA 53.023 53.023 56.137 -3.114 RESID 107 (L): CB 45.941 45.941 41.387 4.554 RESID 107 (L): H 7.048 7.048 7.036 0.012 RESID 108 (T): N 106.849 106.849 109.275 -2.426 RESID 108 (T): HA 4.240 4.240 4.577 -0.337 RESID 108 (T): C 178.353 178.353 174.916 3.437 RESID 108 (T): CA 63.325 63.325 62.450 0.875 RESID 108 (T): CB 69.149 69.149 71.740 -2.591 RESID 108 (T): H 7.240 7.240 7.091 0.149 RESID 109 (G): N 113.488 113.488 109.427 4.061 RESID 109 (G): C 174.689 174.689 174.049 0.640 RESID 109 (G): CA 46.182 46.182 46.649 -0.467 RESID 109 (G): H 8.415 8.415 8.265 0.150 RESID 110 (R): N 124.617 124.617 118.791 5.826 RESID 110 (R): HA 4.258 4.258 4.417 -0.159 RESID 110 (R): C 173.194 173.194 174.631 -1.437 RESID 110 (R): CA 56.244 56.244 55.602 0.642 RESID 110 (R): CB 29.134 29.134 30.786 -1.652 RESID 110 (R): H 8.609 8.609 7.813 0.796 RESID 111 (F): N 122.359 122.359 119.619 2.740 RESID 111 (F): HA 4.569 4.569 4.740 -0.171 RESID 111 (F): C 173.290 173.290 175.486 -2.196 RESID 111 (F): CA 57.377 57.377 57.576 -0.199 RESID 111 (F): CB 40.943 40.943 40.315 0.628 RESID 111 (F): H 7.214 7.214 7.929 -0.715 RESID 112 (D): N 123.218 123.218 120.792 2.426 RESID 112 (D): HA 5.128 5.128 4.877 0.251 RESID 112 (D): C 173.995 173.995 174.951 -0.956 RESID 112 (D): CA 52.968 52.968 53.644 -0.676 RESID 112 (D): CB 39.898 39.898 40.512 -0.614 RESID 112 (D): H 8.633 8.633 8.613 0.020 RESID 113 (S): N 113.789 113.789 115.681 -1.892 RESID 113 (S): HA 5.201 5.201 5.188 0.013 RESID 113 (S): C 170.482 170.482 172.968 -2.486 RESID 113 (S): CA 56.655 56.655 57.828 -1.173 RESID 113 (S): CB 66.545 66.545 65.351 1.194 RESID 113 (S): H 7.334 7.334 8.052 -0.718 RESID 114 (L): N 123.585 123.585 124.643 -1.058 RESID 114 (L): HA 4.607 4.607 4.684 -0.077 RESID 114 (L): C 172.006 172.006 175.562 -3.556 RESID 114 (L): CA 54.393 54.393 53.981 0.412 RESID 114 (L): CB 47.897 47.897 45.255 2.642 RESID 114 (L): H 9.596 9.596 9.047 0.549 RESID 115 (A): N 134.098 134.098 126.715 7.383 RESID 115 (A): HA 5.040 5.040 4.700 0.340 RESID 115 (A): C 174.244 174.244 176.131 -1.887 RESID 115 (A): CA 50.771 50.771 51.819 -1.048 RESID 115 (A): CB 20.440 20.440 19.668 0.772 RESID 115 (A): H 8.710 8.710 8.823 -0.113 RESID 116 (V): N 114.917 114.917 124.097 -9.180 RESID 116 (V): HA 5.804 5.804 4.932 0.872 RESID 116 (V): C 173.384 173.384 173.647 -0.263 RESID 116 (V): CA 58.466 58.466 60.986 -2.520 RESID 116 (V): CB 35.919 35.919 36.883 -0.964 RESID 116 (V): H 9.200 9.200 8.132 1.068 RESID 117 (R): N 123.415 123.415 123.919 -0.504 RESID 117 (R): HA 4.957 4.957 4.845 0.112 RESID 117 (R): C 171.643 171.643 173.519 -1.876 RESID 117 (R): CA 57.332 57.332 54.758 2.574 RESID 117 (R): CB 37.434 37.434 35.003 2.431 RESID 117 (R): H 8.914 8.914 8.961 -0.047 RESID 118 (V): HA 3.768 3.768 5.212 -1.444 RESID 118 (V): C 172.451 172.451 174.681 -2.230 RESID 118 (V): CA 60.850 60.850 60.853 -0.003 RESID 118 (V): CB 30.634 30.634 34.455 -3.821 RESID 119 (T): N 119.817 119.817 121.161 -1.344 RESID 119 (T): HA 4.445 4.445 4.650 -0.205 RESID 119 (T): C 169.695 169.695 172.345 -2.650 RESID 119 (T): CA 60.303 60.303 61.247 -0.944 RESID 119 (T): CB 69.547 69.547 70.440 -0.893 RESID 119 (T): H 7.220 7.220 8.226 -1.006 RESID 120 (D): N 123.103 123.103 128.877 -5.774 RESID 120 (D): HA 4.430 4.430 4.945 -0.515 RESID 120 (D): C 176.222 176.222 174.792 1.430 RESID 120 (D): CA 51.852 51.852 53.768 -1.916 RESID 120 (D): CB 41.222 41.222 40.996 0.226 RESID 120 (D): H 8.543 8.543 8.730 -0.187 RESID 121 (H): N 130.229 130.229 122.233 7.996 RESID 121 (H): C 173.663 173.663 173.342 0.321 RESID 121 (H): CA 56.695 56.695 56.348 0.347 RESID 121 (H): CB 31.574 31.574 30.347 1.227 RESID 121 (H): H 8.748 8.748 8.603 0.145 RESID 122 (P): HA 3.819 3.819 4.541 -0.722 RESID 122 (P): C 173.058 173.058 177.560 -4.502 RESID 122 (P): CA 65.226 65.226 61.722 3.504 RESID 122 (P): CB 32.133 32.133 32.645 -0.512 RESID 123 (L): N 123.630 123.630 119.907 3.723 RESID 123 (L): HA 4.275 4.275 4.163 0.112 RESID 123 (L): C 176.924 176.924 177.973 -1.049 RESID 123 (L): CA 57.006 57.006 55.622 1.384 RESID 123 (L): CB 42.237 42.237 41.721 0.516 RESID 123 (L): H 8.740 8.740 8.238 0.502 RESID 124 (V): N 121.948 121.948 118.416 3.532 RESID 124 (V): HA 3.185 3.185 3.712 -0.527 RESID 124 (V): C 176.687 176.687 177.630 -0.943 RESID 124 (V): CA 66.715 66.715 65.894 0.821 RESID 124 (V): CB 31.223 31.223 31.076 0.147 RESID 124 (V): H 7.485 7.485 7.802 -0.317 RESID 125 (V): N 120.958 120.958 117.572 3.386 RESID 125 (V): HA 3.130 3.130 3.598 -0.468 RESID 125 (V): C 175.870 175.870 177.643 -1.773 RESID 125 (V): CA 67.653 67.653 66.480 1.173 RESID 125 (V): CB 31.800 31.800 30.730 1.070 RESID 125 (V): H 8.539 8.539 7.367 1.172 RESID 126 (A): N 121.912 121.912 122.681 -0.769 RESID 126 (A): HA 3.986 3.986 3.935 0.051 RESID 126 (A): C 179.476 179.476 179.820 -0.344 RESID 126 (A): CA 55.299 55.299 55.030 0.269 RESID 126 (A): CB 18.011 18.011 18.145 -0.134 RESID 126 (A): H 7.445 7.445 8.224 -0.779 RESID 127 (L): N 123.493 123.493 119.251 4.242 RESID 127 (L): HA 3.956 3.956 4.202 -0.246 RESID 127 (L): C 176.544 176.544 178.627 -2.083 RESID 127 (L): CA 58.538 58.538 57.242 1.296 RESID 127 (L): CB 42.361 42.361 41.856 0.505 RESID 127 (L): H 8.669 8.669 7.723 0.946 RESID 128 (C): N 118.765 118.765 118.011 0.754 RESID 128 (C): HA 4.196 4.196 4.268 -0.072 RESID 128 (C): C 177.798 177.798 177.212 0.586 RESID 128 (C): CA 65.208 65.208 63.010 2.198 RESID 128 (C): CB 26.945 26.945 27.731 -0.786 RESID 128 (C): H 9.001 9.001 8.774 0.227 RESID 129 (Q): N 122.609 122.609 120.648 1.961 RESID 129 (Q): HA 3.804 3.804 4.038 -0.234 RESID 129 (Q): C 176.678 176.678 177.765 -1.087 RESID 129 (Q): CA 59.381 59.381 58.530 0.851 RESID 129 (Q): CB 28.109 28.109 27.357 0.752 RESID 129 (Q): H 8.853 8.853 8.884 -0.031 RESID 130 (A): N 122.827 122.827 122.477 0.350 RESID 130 (A): HA 4.057 4.057 4.083 -0.026 RESID 130 (A): C 177.984 177.984 179.695 -1.711 RESID 130 (A): CA 54.528 54.528 54.524 0.004 RESID 130 (A): CB 18.767 18.767 18.102 0.665 RESID 130 (A): H 7.779 7.779 7.736 0.043 RESID 131 (Y): N 120.835 120.835 119.829 1.006 RESID 131 (Y): HA 4.449 4.449 4.230 0.219 RESID 131 (Y): C 175.445 175.445 177.073 -1.628 RESID 131 (Y): CA 57.732 57.732 59.744 -2.012 RESID 131 (Y): CB 39.526 39.526 38.907 0.619 RESID 131 (Y): H 8.961 8.961 7.847 1.114 RESID 132 (G): N 105.241 105.241 104.488 0.753 RESID 132 (G): C 171.502 171.502 174.003 -2.501 RESID 132 (G): CA 44.783 44.783 45.172 -0.389 RESID 132 (G): H 8.031 8.031 7.935 0.096 RESID 133 (K): N 120.840 120.840 118.475 2.365 RESID 133 (K): HA 4.594 4.594 4.764 -0.170 RESID 133 (K): C 169.249 169.249 174.012 -4.763 RESID 133 (K): CA 54.472 54.472 53.198 1.274 RESID 133 (K): CB 33.454 33.454 35.115 -1.661 RESID 133 (K): H 7.577 7.577 7.582 -0.005 RESID 134 (P): HA 4.733 4.733 4.283 0.450 RESID 134 (P): C 171.449 171.449 175.495 -4.046 RESID 134 (P): CA 62.111 62.111 63.580 -1.469 RESID 134 (P): CB 33.825 33.825 32.291 1.534 RESID 135 (L): N 113.273 113.273 120.741 -7.468 RESID 135 (L): HA 4.799 4.799 5.095 -0.296 RESID 135 (L): C 177.456 177.456 175.818 1.638 RESID 135 (L): CA 52.729 52.729 53.163 -0.434 RESID 135 (L): CB 45.694 45.694 46.074 -0.380 RESID 135 (L): H 8.047 8.047 8.376 -0.329 RESID 136 (V): N 121.108 121.108 123.715 -2.607 RESID 136 (V): HA 4.373 4.373 4.080 0.293 RESID 136 (V): C 174.541 174.541 174.336 0.205 RESID 136 (V): CA 63.623 63.623 62.414 1.209 RESID 136 (V): CB 32.755 32.755 32.601 0.154 RESID 136 (V): H 7.445 7.445 8.251 -0.806 RESID 137 (S): N 122.661 122.661 121.727 0.934 RESID 137 (S): HA 4.884 4.884 5.024 -0.140 RESID 137 (S): C 172.078 172.078 173.794 -1.716 RESID 137 (S): CA 58.578 58.578 56.686 1.892 RESID 137 (S): CB 66.225 66.225 64.314 1.911 RESID 137 (S): H 8.949 8.949 8.483 0.466 RESID 138 (T): N 123.977 123.977 122.888 1.089 RESID 138 (T): HA 4.732 4.732 4.663 0.069 RESID 138 (T): C 171.239 171.239 173.514 -2.275 RESID 138 (T): CA 59.571 59.571 60.284 -0.713 RESID 138 (T): CB 69.570 69.570 71.801 -2.231 RESID 138 (T): H 8.361 8.361 8.923 -0.562 RESID 139 (S): HA 4.097 4.097 4.459 -0.362 RESID 139 (S): C 174.145 174.145 174.991 -0.846 RESID 139 (S): CA 60.310 60.310 59.392 0.918 RESID 139 (S): CB 63.580 63.580 63.637 -0.057 RESID 140 (A): N 127.002 127.002 127.677 -0.675 RESID 140 (A): HA 4.292 4.292 4.141 0.151 RESID 140 (A): C 171.873 171.873 177.864 -5.991 RESID 140 (A): CA 51.170 51.170 54.067 -2.897 RESID 140 (A): CB 17.031 17.031 19.249 -2.218 RESID 140 (A): H 8.890 8.890 8.898 -0.008 RESID 141 (N): N 122.123 122.123 116.019 6.104 RESID 141 (N): HA 4.977 4.977 4.452 0.525 RESID 141 (N): C 173.216 173.216 174.423 -1.207 RESID 141 (N): CA 53.779 53.779 53.243 0.535 RESID 141 (N): CB 40.556 40.556 38.141 2.415 RESID 141 (N): H 7.493 7.493 7.909 -0.416 RESID 142 (L): N 123.208 123.208 121.057 2.151 RESID 142 (L): HA 4.275 4.275 4.595 -0.320 RESID 142 (L): C 176.482 176.482 177.783 -1.301 RESID 142 (L): CA 53.429 53.429 53.570 -0.141 RESID 142 (L): CB 41.651 41.651 44.893 -3.242 RESID 142 (L): H 8.213 8.213 7.816 0.397 RESID 143 (S): N 117.319 117.319 114.611 2.708 RESID 143 (S): HA 3.992 3.992 4.352 -0.360 RESID 143 (S): C 175.186 175.186 175.581 -0.395 RESID 143 (S): CA 60.151 60.151 60.677 -0.526 RESID 143 (S): CB 62.682 62.682 63.318 -0.636 RESID 143 (S): H 8.935 8.935 8.427 0.508 RESID 144 (G): N 116.524 116.524 106.686 9.838 RESID 144 (G): C 172.244 172.244 173.211 -0.967 RESID 144 (G): CA 45.389 45.389 45.059 0.330 RESID 144 (G): H 8.898 8.898 8.201 0.697 RESID 145 (L): N 124.304 124.304 123.784 0.520 RESID 145 (L): HA 4.782 4.782 4.775 0.007 RESID 145 (L): C 172.917 172.917 174.998 -2.081 RESID 145 (L): CA 52.557 52.557 52.495 0.062 RESID 145 (L): CB 40.319 40.319 42.637 -2.318 RESID 145 (L): H 7.930 7.930 7.703 0.227 RESID 147 (P): C 175.700 175.700 176.088 -0.388 RESID 147 (P): CA 62.617 62.617 62.129 0.488 RESID 147 (P): CB 32.576 32.576 33.308 -0.732 RESID 148 (C): N 122.919 122.919 116.405 6.514 RESID 148 (C): HA 4.473 4.473 4.766 -0.293 RESID 148 (C): C 174.213 174.213 175.519 -1.306 RESID 148 (C): CA 60.338 60.338 56.436 3.902 RESID 148 (C): CB 31.176 31.176 27.961 3.215 RESID 148 (C): H 8.380 8.380 8.226 0.154 RESID 149 (R): N 123.553 123.553 122.478 1.075 RESID 149 (R): HA 4.468 4.468 3.945 0.523 RESID 149 (R): C 173.394 173.394 174.754 -1.360 RESID 149 (R): CA 57.222 57.222 58.003 -0.781 RESID 149 (R): CB 32.420 32.420 30.181 2.239 RESID 149 (R): H 9.767 9.767 8.141 1.626 RESID 150 (T): N 108.055 108.055 106.208 1.847 RESID 150 (T): HA 4.905 4.905 3.504 1.401 RESID 150 (T): C 172.896 172.896 174.542 -1.646 RESID 150 (T): CA 58.419 58.419 58.902 -0.483 RESID 150 (T): CB 73.440 73.440 72.107 1.333 RESID 150 (T): H 7.056 7.056 6.848 0.208 RESID 151 (V): N 122.603 122.603 117.696 4.907 RESID 151 (V): C 175.607 175.607 176.412 -0.805 RESID 151 (V): CA 66.251 66.251 65.362 0.888 RESID 151 (V): CB 31.676 31.676 31.190 0.486 RESID 151 (V): H 8.697 8.697 8.780 -0.083 RESID 152 (D): N 120.304 120.304 119.919 0.385 RESID 152 (D): HA 4.208 4.208 4.302 -0.094 RESID 152 (D): C 178.056 178.056 178.236 -0.180 RESID 152 (D): CA 57.609 57.609 57.376 0.233 RESID 152 (D): CB 40.096 40.096 40.039 0.057 RESID 152 (D): H 8.060 8.060 7.902 0.158 RESID 153 (E): N 122.287 122.287 120.750 1.537 RESID 153 (E): HA 3.974 3.974 4.048 -0.074 RESID 153 (E): C 177.497 177.497 178.728 -1.231 RESID 153 (E): CA 59.610 59.610 59.315 0.296 RESID 153 (E): CB 29.286 29.286 29.340 -0.054 RESID 153 (E): H 7.752 7.752 8.234 -0.482 RESID 154 (V): N 121.854 121.854 120.799 1.055 RESID 154 (V): HA 3.917 3.917 3.719 0.198 RESID 154 (V): C 176.989 176.989 178.210 -1.221 RESID 154 (V): CA 66.407 66.407 65.974 0.433 RESID 154 (V): CB 30.880 30.880 31.920 -1.040 RESID 154 (V): H 7.534 7.534 7.652 -0.118 RESID 155 (R): N 120.258 120.258 119.580 0.678 RESID 155 (R): HA 3.806 3.806 4.380 -0.574 RESID 155 (R): C 177.648 177.648 178.607 -0.959 RESID 155 (R): CA 58.904 58.904 58.645 0.259 RESID 155 (R): CB 29.825 29.825 30.002 -0.177 RESID 155 (R): H 8.180 8.180 7.824 0.356 RESID 156 (A): N 123.373 123.373 122.345 1.028 RESID 156 (A): HA 3.998 3.998 4.055 -0.057 RESID 156 (A): C 177.874 177.874 179.552 -1.678 RESID 156 (A): CA 54.785 54.785 54.723 0.062 RESID 156 (A): CB 18.125 18.125 18.435 -0.310 RESID 156 (A): H 7.762 7.762 8.295 -0.533 RESID 157 (Q): N 117.053 117.053 117.196 -0.143 RESID 157 (Q): HA 3.898 3.898 4.253 -0.355 RESID 157 (Q): C 175.684 175.684 176.973 -1.289 RESID 157 (Q): CA 59.242 59.242 57.579 1.663 RESID 157 (Q): CB 30.256 30.256 29.312 0.944 RESID 157 (Q): H 7.542 7.542 8.382 -0.840 RESID 158 (F): N 115.624 115.624 118.180 -2.556 RESID 158 (F): HA 4.007 4.007 4.948 -0.941 RESID 158 (F): C 174.990 174.990 175.461 -0.471 RESID 158 (F): CA 58.835 58.835 58.742 0.093 RESID 158 (F): CB 38.720 38.720 40.855 -2.135 RESID 158 (F): H 8.819 8.819 8.124 0.695 RESID 159 (G): N 111.409 111.409 107.796 3.613 RESID 159 (G): C 173.290 173.290 174.350 -1.060 RESID 159 (G): CA 44.494 44.494 44.797 -0.303 RESID 159 (G): H 7.449 7.449 7.643 -0.194 RESID 160 (A): N 124.308 124.308 123.523 0.785 RESID 160 (A): HA 3.801 3.801 4.296 -0.495 RESID 160 (A): C 177.072 177.072 178.152 -1.080 RESID 160 (A): CA 55.117 55.117 54.607 0.510 RESID 160 (A): CB 18.583 18.583 19.124 -0.541 RESID 160 (A): H 8.404 8.404 7.617 0.787 RESID 161 (A): N 119.400 119.400 116.739 2.661 RESID 161 (A): HA 4.386 4.386 3.893 0.493 RESID 161 (A): C 176.067 176.067 176.004 0.063 RESID 161 (A): CA 51.133 51.133 52.595 -1.462 RESID 161 (A): CB 18.726 18.726 17.883 0.843 RESID 161 (A): H 8.386 8.386 8.431 -0.045 RESID 162 (F): N 127.462 127.462 113.562 13.900 RESID 162 (F): HA 4.360 4.360 4.599 -0.239 RESID 162 (F): C 172.700 172.700 174.164 -1.464 RESID 162 (F): CA 57.939 57.939 59.198 -1.259 RESID 162 (F): CB 40.230 40.230 38.798 1.432 RESID 162 (F): H 7.581 7.581 7.897 -0.316 RESID 163 (P): HA 4.335 4.335 4.594 -0.259 RESID 163 (P): C 173.089 173.089 174.970 -1.881 RESID 163 (P): CA 63.211 63.211 63.436 -0.225 RESID 163 (P): CB 31.047 31.047 30.178 0.869 RESID 164 (V): N 124.556 124.556 111.544 13.012 RESID 164 (V): HA 4.954 4.954 4.479 0.475 RESID 164 (V): C 173.228 173.228 174.179 -0.951 RESID 164 (V): CA 58.672 58.672 58.945 -0.273 RESID 164 (V): CB 35.060 35.060 35.606 -0.546 RESID 164 (V): H 8.047 8.047 7.426 0.621 RESID 165 (V): N 132.621 132.621 118.648 13.973 RESID 165 (V): HA 4.383 4.383 4.449 -0.066 RESID 165 (V): C 171.674 171.674 173.826 -2.152 RESID 165 (V): CA 59.631 59.631 59.732 -0.101 RESID 165 (V): CB 32.569 32.569 31.335 1.234 RESID 165 (V): H 8.854 8.854 8.404 0.450 RESID 166 (P): HA 4.116 4.116 4.240 -0.124 RESID 166 (P): C 174.005 174.005 176.411 -2.406 RESID 166 (P): CA 62.670 62.670 64.019 -1.349 RESID 166 (P): CB 32.127 32.127 32.136 -0.009 RESID 167 (G): N 106.326 106.326 109.431 -3.105 RESID 167 (G): C 170.058 170.058 172.292 -2.234 RESID 167 (G): CA 44.270 44.270 45.166 -0.896 RESID 167 (G): H 7.099 7.099 8.177 -1.078 RESID 168 (E): N 119.375 119.375 118.571 0.804 RESID 168 (E): HA 4.939 4.939 4.926 0.013 RESID 168 (E): C 176.492 176.492 174.564 1.928 RESID 168 (E): CA 54.669 54.669 56.283 -1.614 RESID 168 (E): CB 32.544 32.544 32.058 0.486 RESID 168 (E): H 8.534 8.534 8.455 0.079 RESID 169 (T): N 113.112 113.112 116.820 -3.708 RESID 169 (T): HA 4.436 4.436 4.558 -0.122 RESID 169 (T): C 173.498 173.498 175.892 -2.394 RESID 169 (T): CA 61.481 61.481 61.182 0.299 RESID 169 (T): CB 70.152 70.152 69.651 0.501 RESID 169 (T): H 8.724 8.724 8.140 0.584 RESID 170 (G): N 108.019 108.019 111.499 -3.480 RESID 170 (G): C 173.724 173.724 174.342 -0.618 RESID 170 (G): CA 46.089 46.089 45.436 0.653 RESID 170 (G): H 8.407 8.407 8.545 -0.138 RESID 171 (G): N 108.426 108.426 108.742 -0.316 RESID 171 (G): C 173.321 173.321 173.506 -0.185 RESID 171 (G): CA 45.900 45.900 44.718 1.182 RESID 171 (G): H 7.918 7.918 8.168 -0.250 RESID 172 (R): N 121.603 121.603 122.406 -0.803 RESID 172 (R): HA 4.282 4.282 4.384 -0.102 RESID 172 (R): C 175.010 175.010 175.665 -0.655 RESID 172 (R): CA 56.194 56.194 55.695 0.499 RESID 172 (R): CB 30.604 30.604 30.694 -0.090 RESID 172 (R): H 8.005 8.005 8.249 -0.244 RESID 173 (L): N 123.359 123.359 126.612 -3.253 RESID 173 (L): HA 4.197 4.197 4.227 -0.030 RESID 173 (L): C 175.601 175.601 176.794 -1.193 RESID 173 (L): CA 56.128 56.128 55.400 0.728 RESID 173 (L): CB 42.844 42.844 42.742 0.102 RESID 173 (L): H 8.458 8.458 8.216 0.242 RESID 174 (N): N 118.703 118.703 115.897 2.806 RESID 174 (N): HA 5.082 5.082 4.869 0.213 RESID 174 (N): C 170.928 170.928 172.951 -2.023 RESID 174 (N): CA 51.065 51.065 51.108 -0.043 RESID 174 (N): CB 39.723 39.723 38.358 1.365 RESID 174 (N): H 7.920 7.920 8.363 -0.443 RESID 175 (P): HA 5.107 5.107 4.316 0.791 RESID 175 (P): C 174.798 174.798 176.788 -1.990 RESID 175 (P): CA 62.540 62.540 62.880 -0.341 RESID 175 (P): CB 32.325 32.325 31.976 0.349 RESID 176 (S): N 119.226 119.226 114.916 4.310 RESID 176 (S): HA 4.107 4.107 4.105 0.002 RESID 176 (S): C 173.269 173.269 174.385 -1.116 RESID 176 (S): CA 59.755 59.755 58.449 1.306 RESID 176 (S): CB 64.075 64.075 63.052 1.023 RESID 176 (S): H 8.429 8.429 8.453 -0.024 RESID 177 (E): N 127.233 127.233 120.085 7.148 RESID 177 (E): HA 4.527 4.527 4.261 0.266 RESID 177 (E): C 172.752 172.752 176.414 -3.662 RESID 177 (E): CA 56.133 56.133 57.253 -1.120 RESID 177 (E): CB 31.251 31.251 30.300 0.951 RESID 177 (E): H 8.075 8.075 8.459 -0.384 RESID 178 (I): N 124.536 124.536 121.243 3.293 RESID 178 (I): HA 4.773 4.773 4.459 0.314 RESID 178 (I): C 174.097 174.097 174.850 -0.753 RESID 178 (I): CA 60.257 60.257 60.682 -0.425 RESID 178 (I): CB 39.202 39.202 38.796 0.406 RESID 178 (I): H 8.388 8.388 7.590 0.798 RESID 179 (R): N 127.001 127.001 127.070 -0.069 RESID 179 (R): HA 4.888 4.888 4.744 0.144 RESID 179 (R): C 173.066 173.066 174.318 -1.252 RESID 179 (R): CA 53.857 53.857 53.887 -0.030 RESID 179 (R): CB 35.040 35.040 34.058 0.982 RESID 179 (R): H 8.859 8.859 8.490 0.369 RESID 180 (D): N 123.986 123.986 121.189 2.797 RESID 180 (D): HA 4.450 4.450 4.672 -0.222 RESID 180 (D): C 176.171 176.171 176.577 -0.406 RESID 180 (D): CA 54.502 54.502 54.622 -0.120 RESID 180 (D): CB 43.459 43.459 40.268 3.191 RESID 180 (D): H 8.727 8.727 8.776 -0.049 RESID 181 (A): N 130.994 130.994 127.990 3.004 RESID 181 (A): HA 3.517 3.517 3.926 -0.409 RESID 181 (A): C 175.373 175.373 178.156 -2.783 RESID 181 (A): CA 55.196 55.196 54.100 1.096 RESID 181 (A): CB 18.266 18.266 18.000 0.266 RESID 181 (A): H 8.741 8.741 8.339 0.402 RESID 182 (L): N 114.377 114.377 116.902 -2.525 RESID 182 (L): HA 4.019 4.019 4.089 -0.070 RESID 182 (L): C 178.118 178.118 178.642 -0.524 RESID 182 (L): CA 56.586 56.586 57.111 -0.525 RESID 182 (L): CB 41.092 41.092 41.208 -0.116 RESID 182 (L): H 8.324 8.324 8.079 0.245 RESID 183 (T): N 107.179 107.179 109.906 -2.727 RESID 183 (T): HA 4.397 4.397 4.337 0.060 RESID 183 (T): C 175.103 175.103 175.865 -0.762 RESID 183 (T): CA 61.290 61.290 62.141 -0.851 RESID 183 (T): CB 71.039 71.039 70.706 0.333 RESID 183 (T): H 7.582 7.582 7.552 0.030 RESID 184 (G): N 112.846 112.846 112.305 0.541 RESID 184 (G): C 172.192 172.192 174.536 -2.344 RESID 184 (G): CA 45.794 45.794 45.519 0.275 RESID 184 (G): H 8.382 8.382 8.222 0.160 RESID 185 (E): N 122.081 122.081 119.310 2.771 RESID 185 (E): HA 4.180 4.180 4.174 0.006 RESID 185 (E): C 174.503 174.503 176.634 -2.131 RESID 185 (E): CA 55.488 55.488 56.590 -1.102 RESID 185 (E): CB 31.102 31.102 29.833 1.269 RESID 185 (E): H 7.937 7.937 7.492 0.445 RESID 186 (L): N 122.997 122.997 120.846 2.151 RESID 186 (L): HA 4.271 4.271 4.395 -0.124 RESID 186 (L): C 175.746 175.746 177.204 -1.458 RESID 186 (L): CA 56.077 56.077 54.256 1.821 RESID 186 (L): CB 41.827 41.827 42.788 -0.960 RESID 186 (L): H 8.615 8.615 8.020 0.595 RESID 187 (F): N 127.401 127.401 120.630 6.771 RESID 187 (F): HA 4.390 4.390 4.760 -0.370 RESID 187 (F): C 173.366 173.366 174.768 -1.402 RESID 187 (F): CA 57.746 57.746 57.588 0.158 RESID 187 (F): CB 40.835 40.835 37.910 2.925 RESID 187 (F): H 8.798 8.798 8.323 0.475 RESID 188 (R): N 127.470 127.470 122.407 5.063 RESID 188 (R): HA 4.174 4.174 4.671 -0.497 RESID 188 (R): C 173.290 173.290 175.414 -2.124 RESID 188 (R): CA 55.338 55.338 56.023 -0.685 RESID 188 (R): CB 31.080 31.080 32.234 -1.154 RESID 188 (R): H 8.019 8.019 7.835 0.184 RESID 189 (Q): N 124.578 124.578 120.550 4.028 RESID 189 (Q): HA 4.071 4.071 4.567 -0.496 RESID 189 (Q): C 173.819 173.819 175.901 -2.082 RESID 189 (Q): CA 55.784 55.784 55.519 0.265 RESID 189 (Q): CB 29.808 29.808 30.578 -0.770 RESID 189 (Q): H 8.174 8.174 8.672 -0.498 N HA C CA CB H RESID 4 (N): 7.927 -0.171 -1.137 0.838 0.134 0.353 RESID 5 (L): 0.093 0.158 -1.204 -1.889 0.182 -0.107 RESID 6 (Q): 4.584 0.171 -2.369 -1.905 0.606 -0.229 RESID 7 (R): 3.192 0.011 -1.180 -0.574 0.112 0.232 RESID 8 (D): 2.547 -0.088 -1.488 -1.070 -0.348 0.035 RESID 9 (A): 3.603 0.139 -0.369 -0.502 0.111 0.294 RESID 10 (I): 2.450 -0.126 -2.453 -0.467 -0.483 0.126 RESID 11 (A): 1.150 -0.010 -0.266 0.201 -0.250 -0.683 RESID 12 (A): -0.272 0.093 -0.248 -0.342 -0.776 -0.244 RESID 13 (A): 0.976 -0.254 -1.878 -0.435 -0.524 0.009 RESID 14 (I): 6.322 -0.637 -1.286 0.533 0.227 -0.027 RESID 15 (D): -0.474 0.012 -1.520 0.080 -0.632 -0.891 RESID 16 (V): 1.522 -0.171 -0.214 0.314 -0.619 -0.790 RESID 17 (L): 1.687 0.424 3.030 -0.564 -1.131 0.538 RESID 18 (N): 5.728 0.087 -2.675 -0.021 -0.761 0.567 RESID 19 (E): 3.763 0.154 -3.116 -1.184 -0.986 -0.964 RESID 20 (E): -4.175 -0.073 -1.071 0.330 -1.263 -0.596 RESID 21 (R): -0.103 0.128 -0.090 -0.718 1.817 -0.646 RESID 22 (V): -0.221 -0.494 -1.588 1.395 -0.443 -0.885 RESID 23 (I): -4.034 0.051 -1.648 0.359 1.279 -0.787 RESID 24 (A): 0.397 1.513 -1.060 -2.561 3.179 -0.074 RESID 25 (Y): -7.595 0.136 -4.332 -0.207 -6.050 -0.167 RESID 26 (P): ----- -0.786 -2.482 0.164 -2.151 ----- RESID 27 (T): -8.392 -0.592 -2.824 -0.844 -1.909 -1.564 RESID 28 (E): -3.428 ----- -0.744 5.747 0.549 1.213 RESID 29 (A): -0.121 0.307 0.422 0.327 1.388 1.041 RESID 30 (V): -9.172 0.501 1.572 -2.043 1.369 -0.292 RESID 31 (F): -0.843 -0.079 -2.936 -0.567 -0.033 0.815 RESID 32 (G): 3.268 ----- -0.502 -2.110 ----- 1.212 RESID 33 (V): -1.406 -0.024 -0.198 0.241 -0.847 -0.243 RESID 34 (G): 0.325 ----- -2.466 1.791 ----- -0.197 RESID 35 (C): -5.464 0.027 -3.117 -1.142 0.970 -1.526 RESID 36 (D): 0.808 ----- -1.479 0.144 2.773 -0.063 RESID 37 (P): ----- 0.281 -2.055 -1.064 0.776 ----- RESID 38 (D): -3.231 0.162 -0.012 0.599 2.832 -0.457 RESID 39 (S): 0.263 -0.017 -3.015 -2.433 -4.115 -0.592 RESID 40 (E): 8.629 ----- -1.632 0.066 -0.527 -0.424 RESID 41 (T): -0.599 -0.545 -1.163 0.692 0.425 -0.255 RESID 42 (A): 4.135 -0.298 -2.371 0.422 1.152 0.306 RESID 43 (V): 3.211 0.347 -0.766 0.652 -0.723 0.708 RESID 44 (M): -0.289 0.285 0.734 -1.821 -3.026 0.590 RESID 45 (R): 3.648 0.030 -0.685 0.864 -0.410 -0.439 RESID 46 (L): 5.151 -0.261 -1.715 1.467 -0.482 0.091 RESID 47 (L): 5.065 -0.214 -0.422 1.671 -1.680 0.942 RESID 48 (E): 1.586 -0.033 -0.004 -0.183 -0.398 0.533 RESID 49 (L): 6.635 -0.185 -1.240 0.639 0.688 0.197 RESID 50 (K): -2.563 -0.105 -2.932 -1.042 -0.954 0.064 RESID 51 (Q): 3.339 0.508 -2.323 -0.200 -0.275 -0.081 RESID 52 (R): 4.677 0.533 -2.457 -4.539 4.753 -0.169 RESID 53 (P): ----- -0.505 -0.258 -2.431 1.274 ----- RESID 54 (V): 4.949 1.100 -2.228 -2.450 0.399 1.143 RESID 55 (D): 1.071 -0.331 -2.076 -0.742 0.278 0.299 RESID 56 (K): 0.240 0.134 -1.122 2.522 -0.294 -0.879 RESID 57 (G): -1.096 ----- -3.707 -0.865 ----- -1.072 RESID 58 (L): 0.759 0.143 -2.612 -2.167 5.277 0.546 RESID 59 (I): 4.927 0.022 -0.299 -0.031 -6.551 0.001 RESID 60 (L): -0.089 0.430 -1.726 -0.562 -1.131 0.028 RESID 61 (I): 1.766 0.112 -2.469 0.173 1.188 0.878 RESID 62 (A): -5.122 0.232 -1.548 0.353 2.461 -0.523 RESID 63 (A): -6.305 -0.399 -0.809 0.321 1.668 -0.653 RESID 64 (N): -5.302 -0.396 -2.925 0.258 -0.307 -0.583 RESID 65 (Y): 0.938 -0.522 -1.428 -0.553 0.814 0.323 RESID 66 (E): 0.533 -0.586 0.250 0.870 -0.475 -0.430 RESID 67 (Q): 1.601 -0.409 -1.181 1.486 0.405 -0.131 RESID 68 (L): -3.891 -0.380 -2.398 -0.548 1.303 -1.048 RESID 69 (K): 1.394 ----- -3.093 2.023 -1.462 -0.776 RESID 70 (P): ----- -0.431 -0.450 1.941 -1.239 ----- RESID 71 (Y): -6.572 -0.516 -0.251 -0.409 0.592 0.332 RESID 72 (I): -4.129 0.764 -3.681 -0.209 1.105 -0.059 RESID 73 (D): 0.147 0.547 -3.336 -3.815 0.215 -0.430 RESID 74 (D): 9.003 0.524 2.671 -2.729 1.425 -0.163 RESID 75 (T): 2.274 -0.368 -0.963 1.657 0.896 0.682 RESID 76 (M): 2.678 0.054 -1.196 0.437 -3.425 1.063 RESID 77 (L): 0.685 0.212 0.895 -0.565 0.093 -0.351 RESID 78 (T): -0.704 -0.030 -0.128 0.387 0.499 1.450 RESID 79 (D): -1.002 -0.130 -0.601 0.525 -1.001 0.060 RESID 80 (V): 1.389 -0.072 0.106 0.139 -0.129 0.422 RESID 81 (Q): 3.649 -0.188 -0.049 -0.144 0.791 -0.351 RESID 82 (R): 1.354 -0.536 -3.019 1.923 0.942 0.622 RESID 83 (E): 0.015 0.054 -1.017 -0.293 -0.407 -0.106 RESID 84 (T): 1.280 -0.360 -2.504 -1.112 -0.302 -0.630 RESID 85 (I): 2.713 -1.148 -1.255 -0.948 -0.027 -1.414 RESID 86 (F): -2.911 -0.229 0.486 -1.164 -3.120 -0.224 RESID 87 (S): 1.464 0.007 -0.458 0.163 -0.788 -0.632 RESID 88 (R): -0.216 -0.094 -1.795 0.210 0.381 -0.158 RESID 89 (W): -2.057 1.088 -1.204 -6.752 5.292 -0.368 RESID 90 (P): ----- 0.123 -1.062 -2.394 1.391 ----- RESID 91 (G): 7.941 ----- -1.324 1.587 ----- 1.634 RESID 92 (P): ----- -0.006 -1.931 0.005 -3.269 ----- RESID 93 (V): 8.107 0.068 -1.933 2.083 -0.281 1.458 RESID 94 (T): 5.862 0.327 -1.230 -1.214 -0.027 0.249 RESID 95 (F): 0.152 0.647 -0.590 0.176 1.978 1.591 RESID 96 (V): 0.940 0.155 -0.225 0.009 0.678 0.472 RESID 97 (F): 4.655 -0.052 -2.826 -0.204 1.533 0.678 RESID 98 (P): ----- -0.851 -3.307 1.200 1.923 ----- RESID 99 (A): -2.242 1.094 -2.791 -2.325 1.623 0.541 RESID 100 (P): ----- ----- 0.194 -1.187 0.517 ----- RESID 101 (A): 0.740 -0.411 -0.766 2.378 -1.218 0.627 RESID 102 (T): 21.345 -0.477 -0.213 -1.879 -0.470 -1.781 RESID 103 (T): 11.808 -0.402 -2.209 1.531 -2.214 -0.392 RESID 104 (P): ----- ----- -0.292 0.032 -2.002 ----- RESID 105 (R): 7.348 0.721 1.350 -1.505 1.369 0.598 RESID 106 (W): -3.746 -0.213 -2.636 0.611 -3.749 -1.076 RESID 107 (L): 7.038 0.428 -0.433 -3.114 4.554 0.012 RESID 108 (T): -2.426 -0.337 3.437 0.875 -2.591 0.149 RESID 109 (G): 4.061 ----- 0.640 -0.467 ----- 0.150 RESID 110 (R): 5.826 -0.159 -1.437 0.642 -1.652 0.796 RESID 111 (F): 2.740 -0.171 -2.196 -0.199 0.628 -0.715 RESID 112 (D): 2.426 0.251 -0.956 -0.676 -0.614 0.020 RESID 113 (S): -1.892 0.013 -2.486 -1.173 1.194 -0.718 RESID 114 (L): -1.058 -0.077 -3.556 0.412 2.642 0.549 RESID 115 (A): 7.383 0.340 -1.887 -1.048 0.772 -0.113 RESID 116 (V): -9.180 0.872 -0.263 -2.520 -0.964 1.068 RESID 117 (R): -0.504 0.112 -1.876 2.574 2.431 -0.047 RESID 118 (V): ----- -1.444 -2.230 -0.003 -3.821 ----- RESID 119 (T): -1.344 -0.205 -2.650 -0.944 -0.893 -1.006 RESID 120 (D): -5.774 -0.515 1.430 -1.916 0.226 -0.187 RESID 121 (H): 7.996 ----- 0.321 0.347 1.227 0.145 RESID 122 (P): ----- -0.722 -4.502 3.504 -0.512 ----- RESID 123 (L): 3.723 0.112 -1.049 1.384 0.516 0.502 RESID 124 (V): 3.532 -0.527 -0.943 0.821 0.147 -0.317 RESID 125 (V): 3.386 -0.468 -1.773 1.173 1.070 1.172 RESID 126 (A): -0.769 0.051 -0.344 0.269 -0.134 -0.779 RESID 127 (L): 4.242 -0.246 -2.083 1.296 0.505 0.946 RESID 128 (C): 0.754 -0.072 0.586 2.198 -0.786 0.227 RESID 129 (Q): 1.961 -0.234 -1.087 0.851 0.752 -0.031 RESID 130 (A): 0.350 -0.026 -1.711 0.004 0.665 0.043 RESID 131 (Y): 1.006 0.219 -1.628 -2.012 0.619 1.114 RESID 132 (G): 0.753 ----- -2.501 -0.389 ----- 0.096 RESID 133 (K): 2.365 -0.170 -4.763 1.274 -1.661 -0.005 RESID 134 (P): ----- 0.450 -4.046 -1.469 1.534 ----- RESID 135 (L): -7.468 -0.296 1.638 -0.434 -0.380 -0.329 RESID 136 (V): -2.607 0.293 0.205 1.209 0.154 -0.806 RESID 137 (S): 0.934 -0.140 -1.716 1.892 1.911 0.466 RESID 138 (T): 1.089 0.069 -2.275 -0.713 -2.231 -0.562 RESID 139 (S): ----- -0.362 -0.846 0.918 -0.057 ----- RESID 140 (A): -0.675 0.151 -5.991 -2.897 -2.218 -0.008 RESID 141 (N): 6.104 0.525 -1.207 0.535 2.415 -0.416 RESID 142 (L): 2.151 -0.320 -1.301 -0.141 -3.242 0.397 RESID 143 (S): 2.708 -0.360 -0.395 -0.526 -0.636 0.508 RESID 144 (G): 9.838 ----- -0.967 0.330 ----- 0.697 RESID 145 (L): 0.520 0.007 -2.081 0.062 -2.318 0.227 RESID 147 (P): ----- ----- -0.388 0.488 -0.732 ----- RESID 148 (C): 6.514 -0.293 -1.306 3.902 3.215 0.154 RESID 149 (R): 1.075 0.523 -1.360 -0.781 2.239 1.626 RESID 150 (T): 1.847 1.401 -1.646 -0.483 1.333 0.208 RESID 151 (V): 4.907 ----- -0.805 0.888 0.486 -0.083 RESID 152 (D): 0.385 -0.094 -0.180 0.233 0.057 0.158 RESID 153 (E): 1.537 -0.074 -1.231 0.296 -0.054 -0.482 RESID 154 (V): 1.055 0.198 -1.221 0.433 -1.040 -0.118 RESID 155 (R): 0.678 -0.574 -0.959 0.259 -0.177 0.356 RESID 156 (A): 1.028 -0.057 -1.678 0.062 -0.310 -0.533 RESID 157 (Q): -0.143 -0.355 -1.289 1.663 0.944 -0.840 RESID 158 (F): -2.556 -0.941 -0.471 0.093 -2.135 0.695 RESID 159 (G): 3.613 ----- -1.060 -0.303 ----- -0.194 RESID 160 (A): 0.785 -0.495 -1.080 0.510 -0.541 0.787 RESID 161 (A): 2.661 0.493 0.063 -1.462 0.843 -0.045 RESID 162 (F): 13.900 -0.239 -1.464 -1.259 1.432 -0.316 RESID 163 (P): ----- -0.259 -1.881 -0.225 0.869 ----- RESID 164 (V): 13.012 0.475 -0.951 -0.273 -0.546 0.621 RESID 165 (V): 13.973 -0.066 -2.152 -0.101 1.234 0.450 RESID 166 (P): ----- -0.124 -2.406 -1.349 -0.009 ----- RESID 167 (G): -3.105 ----- -2.234 -0.896 ----- -1.078 RESID 168 (E): 0.804 0.013 1.928 -1.614 0.486 0.079 RESID 169 (T): -3.708 -0.122 -2.394 0.299 0.501 0.584 RESID 170 (G): -3.480 ----- -0.618 0.653 ----- -0.138 RESID 171 (G): -0.316 ----- -0.185 1.182 ----- -0.250 RESID 172 (R): -0.803 -0.102 -0.655 0.499 -0.090 -0.244 RESID 173 (L): -3.253 -0.030 -1.193 0.728 0.102 0.242 RESID 174 (N): 2.806 0.213 -2.023 -0.043 1.365 -0.443 RESID 175 (P): ----- 0.791 -1.990 -0.341 0.349 ----- RESID 176 (S): 4.310 0.002 -1.116 1.306 1.023 -0.024 RESID 177 (E): 7.148 0.266 -3.662 -1.120 0.951 -0.384 RESID 178 (I): 3.293 0.314 -0.753 -0.425 0.406 0.798 RESID 179 (R): -0.069 0.144 -1.252 -0.030 0.982 0.369 RESID 180 (D): 2.797 -0.222 -0.406 -0.120 3.191 -0.049 RESID 181 (A): 3.004 -0.409 -2.783 1.096 0.266 0.402 RESID 182 (L): -2.525 -0.070 -0.524 -0.525 -0.116 0.245 RESID 183 (T): -2.727 0.060 -0.762 -0.851 0.333 0.030 RESID 184 (G): 0.541 ----- -2.344 0.275 ----- 0.160 RESID 185 (E): 2.771 0.006 -2.131 -1.102 1.269 0.445 RESID 186 (L): 2.151 -0.124 -1.458 1.821 -0.960 0.595 RESID 187 (F): 6.771 -0.370 -1.402 0.158 2.925 0.475 RESID 188 (R): 5.063 -0.497 -2.124 -0.685 -1.154 0.184 RESID 189 (Q): 4.028 -0.496 -2.082 0.265 -0.770 -0.498 DATA CS_STAT_INFO N RMS: 4.610 ppm Count: 168 Average Difference: -1.498 +/- 4.373 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 186 Average Difference: 0.012 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.887 ppm Count: 186 Average Difference: 1.321 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 186 Average Difference: 0.114 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 174 Average Difference: -0.091 +/- 1.721 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 168 Average Difference: -0.031 +/- 0.642 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.772 -0.149 RESID 3 (N): C 174.127 174.127 175.896 -1.769 RESID 3 (N): CA 53.199 53.199 53.086 0.113 RESID 3 (N): CB 38.892 38.892 39.055 -0.163 RESID 4 (N): N 121.054 121.054 120.017 1.037 RESID 4 (N): HA 4.636 4.636 4.553 0.083 RESID 4 (N): C 173.961 173.961 176.828 -2.867 RESID 4 (N): CA 54.075 54.075 55.700 -1.625 RESID 4 (N): CB 38.287 38.287 37.955 0.332 RESID 4 (N): H 8.567 8.567 8.611 -0.044 RESID 5 (L): N 123.529 123.529 119.334 4.195 RESID 5 (L): HA 4.151 4.151 4.025 0.126 RESID 5 (L): C 177.157 177.157 178.623 -1.466 RESID 5 (L): CA 56.708 56.708 57.919 -1.211 RESID 5 (L): CB 41.788 41.788 40.752 1.036 RESID 5 (L): H 8.084 8.084 8.016 0.068 RESID 6 (Q): N 122.323 122.323 118.957 3.366 RESID 6 (Q): HA 4.062 4.062 3.899 0.163 RESID 6 (Q): C 175.439 175.439 178.066 -2.627 RESID 6 (Q): CA 57.994 57.994 59.302 -1.308 RESID 6 (Q): CB 28.954 28.954 28.523 0.431 RESID 6 (Q): H 8.310 8.310 8.344 -0.034 RESID 7 (R): N 122.314 122.314 119.712 2.602 RESID 7 (R): HA 4.023 4.023 3.986 0.037 RESID 7 (R): C 177.094 177.094 178.388 -1.294 RESID 7 (R): CA 58.748 58.748 59.615 -0.867 RESID 7 (R): CB 29.783 29.783 30.082 -0.299 RESID 7 (R): H 8.164 8.164 7.998 0.166 RESID 8 (D): N 122.398 122.398 119.483 2.915 RESID 8 (D): HA 4.420 4.420 4.568 -0.148 RESID 8 (D): C 176.645 176.645 178.150 -1.505 RESID 8 (D): CA 56.286 56.286 57.303 -1.017 RESID 8 (D): CB 40.228 40.228 40.684 -0.455 RESID 8 (D): H 8.330 8.330 7.987 0.343 RESID 9 (A): N 126.091 126.091 122.637 3.454 RESID 9 (A): HA 4.161 4.161 3.960 0.201 RESID 9 (A): C 179.393 179.393 179.329 0.064 RESID 9 (A): CA 54.876 54.876 55.419 -0.543 RESID 9 (A): CB 18.839 18.839 18.599 0.239 RESID 9 (A): H 8.191 8.191 7.862 0.329 RESID 10 (I): N 121.817 121.817 118.906 2.911 RESID 10 (I): HA 3.525 3.525 3.736 -0.211 RESID 10 (I): C 175.414 175.414 178.098 -2.684 RESID 10 (I): CA 64.916 64.916 62.749 2.167 RESID 10 (I): CB 37.411 37.411 36.290 1.121 RESID 10 (I): H 8.177 8.177 7.913 0.264 RESID 11 (A): N 123.770 123.770 123.039 0.731 RESID 11 (A): HA 3.946 3.946 3.934 0.012 RESID 11 (A): C 178.972 178.972 179.351 -0.379 RESID 11 (A): CA 55.432 55.432 55.324 0.108 RESID 11 (A): CB 17.861 17.861 18.167 -0.306 RESID 11 (A): H 7.906 7.906 8.411 -0.505 RESID 12 (A): N 120.766 120.766 120.819 -0.053 RESID 12 (A): HA 4.081 4.081 3.969 0.112 RESID 12 (A): C 178.989 178.989 179.242 -0.253 RESID 12 (A): CA 54.654 54.654 54.963 -0.309 RESID 12 (A): CB 17.682 17.682 18.477 -0.795 RESID 12 (A): H 7.922 7.922 8.045 -0.123 RESID 13 (A): N 123.093 123.093 122.049 1.044 RESID 13 (A): HA 3.783 3.783 3.994 -0.211 RESID 13 (A): C 177.735 177.735 179.573 -1.838 RESID 13 (A): CA 54.752 54.752 55.068 -0.316 RESID 13 (A): CB 18.359 18.359 18.853 -0.494 RESID 13 (A): H 7.793 7.793 7.768 0.025 RESID 14 (I): N 120.835 120.835 114.667 6.168 RESID 14 (I): HA 3.094 3.094 3.707 -0.613 RESID 14 (I): C 176.036 176.036 177.342 -1.306 RESID 14 (I): CA 65.331 65.331 64.850 0.481 RESID 14 (I): CB 37.710 37.710 37.493 0.216 RESID 14 (I): H 8.101 8.101 8.292 -0.191 RESID 15 (D): N 121.557 121.557 121.886 -0.329 RESID 15 (D): HA 4.379 4.379 4.345 0.034 RESID 15 (D): C 177.414 177.414 178.789 -1.375 RESID 15 (D): CA 57.885 57.885 57.548 0.337 RESID 15 (D): CB 39.705 39.705 40.299 -0.594 RESID 15 (D): H 7.456 7.456 8.328 -0.872 RESID 16 (V): N 121.544 121.544 119.540 2.004 RESID 16 (V): HA 3.454 3.454 3.705 -0.251 RESID 16 (V): C 178.087 178.087 178.526 -0.439 RESID 16 (V): CA 66.500 66.500 66.185 0.315 RESID 16 (V): CB 31.134 31.134 31.345 -0.211 RESID 16 (V): H 7.146 7.146 7.872 -0.726 RESID 17 (L): N 123.377 123.377 122.278 1.099 RESID 17 (L): HA 4.511 4.511 4.036 0.475 RESID 17 (L): C 181.580 181.580 178.764 2.816 RESID 17 (L): CA 57.454 57.454 58.032 -0.578 RESID 17 (L): CB 40.991 40.991 42.042 -1.051 RESID 17 (L): H 8.503 8.503 8.103 0.400 RESID 18 (N): N 121.118 121.118 115.270 5.848 RESID 18 (N): HA 4.723 4.723 4.628 0.095 RESID 18 (N): C 174.689 174.689 177.268 -2.579 RESID 18 (N): CA 54.922 54.922 54.895 0.027 RESID 18 (N): CB 38.039 38.039 38.813 -0.774 RESID 18 (N): H 8.773 8.773 8.176 0.597 RESID 19 (E): N 122.095 122.095 118.380 3.715 RESID 19 (E): HA 4.414 4.414 4.251 0.163 RESID 19 (E): C 173.511 173.511 176.642 -3.131 RESID 19 (E): CA 56.045 56.045 57.208 -1.163 RESID 19 (E): CB 29.558 29.558 30.629 -1.071 RESID 19 (E): H 7.585 7.585 8.480 -0.895 RESID 20 (E): N 112.784 112.784 117.274 -4.490 RESID 20 (E): HA 3.921 3.921 4.017 -0.096 RESID 20 (E): C 173.674 173.674 174.801 -1.127 RESID 20 (E): CA 57.588 57.588 57.307 0.281 RESID 20 (E): CB 26.401 26.401 28.009 -1.609 RESID 20 (E): H 7.981 7.981 8.588 -0.607 RESID 21 (R): N 117.844 117.844 118.200 -0.356 RESID 21 (R): HA 4.602 4.602 4.510 0.092 RESID 21 (R): C 172.958 172.958 173.266 -0.308 RESID 21 (R): CA 54.453 54.453 55.397 -0.944 RESID 21 (R): CB 33.313 33.313 31.864 1.449 RESID 21 (R): H 6.939 6.939 7.941 -1.002 RESID 22 (V): N 119.997 119.997 120.523 -0.526 RESID 22 (V): HA 4.358 4.358 4.547 -0.189 RESID 22 (V): C 173.302 173.302 174.364 -1.062 RESID 22 (V): CA 61.144 61.144 59.721 1.423 RESID 22 (V): CB 33.697 33.697 34.872 -1.175 RESID 22 (V): H 7.306 7.306 8.005 -0.699 RESID 23 (I): N 116.971 116.971 123.133 -6.162 RESID 23 (I): HA 4.782 4.782 4.718 0.064 RESID 23 (I): C 172.762 172.762 174.164 -1.402 RESID 23 (I): CA 58.765 58.765 58.510 0.255 RESID 23 (I): CB 42.618 42.618 41.216 1.402 RESID 23 (I): H 8.115 8.115 9.104 -0.989 RESID 24 (A): N 123.094 123.094 123.290 -0.196 RESID 24 (A): HA 5.851 5.851 4.346 1.505 RESID 24 (A): C 175.197 175.197 176.270 -1.073 RESID 24 (A): CA 49.902 49.902 52.793 -2.891 RESID 24 (A): CB 22.442 22.442 19.313 3.129 RESID 24 (A): H 8.439 8.439 8.713 -0.274 RESID 25 (Y): N 117.844 117.844 124.689 -6.845 RESID 25 (Y): HA 5.044 5.044 4.808 0.236 RESID 25 (Y): C 168.534 168.534 172.414 -3.880 RESID 25 (Y): CA 54.646 54.646 54.681 -0.035 RESID 25 (Y): CB 36.141 36.141 41.743 -5.602 RESID 25 (Y): H 8.491 8.491 8.444 0.047 RESID 26 (P): HA 3.588 3.588 4.040 -0.452 RESID 26 (P): C 172.404 172.404 174.715 -2.311 RESID 26 (P): CA 62.435 62.435 62.067 0.368 RESID 26 (P): CB 30.815 30.815 32.886 -2.071 RESID 27 (T): N 106.959 106.959 115.042 -8.083 RESID 27 (T): HA 3.892 3.892 4.409 -0.516 RESID 27 (T): C 172.016 172.016 174.178 -2.162 RESID 27 (T): CA 60.004 60.004 60.212 -0.208 RESID 27 (T): CB 69.546 69.546 71.596 -2.050 RESID 27 (T): H 6.124 6.124 7.613 -1.489 RESID 28 (E): N 122.315 122.315 122.822 -0.507 RESID 28 (E): C 174.617 174.617 175.597 -0.980 RESID 28 (E): CA 62.740 62.740 57.403 5.338 RESID 28 (E): CB 28.441 28.441 29.030 -0.589 RESID 28 (E): H 10.237 10.237 8.735 1.502 RESID 29 (A): N 119.826 119.826 119.844 -0.018 RESID 29 (A): HA 4.820 4.820 4.355 0.465 RESID 29 (A): C 175.465 175.465 175.312 0.153 RESID 29 (A): CA 52.585 52.585 52.359 0.226 RESID 29 (A): CB 22.223 22.223 20.463 1.760 RESID 29 (A): H 8.934 8.934 7.516 1.418 RESID 30 (V): N 109.492 109.492 118.308 -8.816 RESID 30 (V): HA 4.793 4.793 4.323 0.470 RESID 30 (V): C 175.765 175.765 174.079 1.686 RESID 30 (V): CA 58.590 58.590 60.539 -1.949 RESID 30 (V): CB 35.927 35.927 34.682 1.245 RESID 30 (V): H 7.409 7.409 7.696 -0.287 RESID 31 (F): N 124.493 124.493 128.482 -3.989 RESID 31 (F): HA 4.250 4.250 4.245 0.005 RESID 31 (F): C 173.267 173.267 175.017 -1.750 RESID 31 (F): CA 59.713 59.713 60.054 -0.341 RESID 31 (F): CB 39.198 39.198 39.633 -0.435 RESID 31 (F): H 9.269 9.269 8.688 0.581 RESID 32 (G): N 111.549 111.549 111.980 -0.431 RESID 32 (G): C 171.892 171.892 172.144 -0.252 RESID 32 (G): CA 42.889 42.889 44.671 -1.782 RESID 32 (G): H 9.239 9.239 7.406 1.833 RESID 33 (V): N 112.436 112.436 114.479 -2.043 RESID 33 (V): HA 5.368 5.368 5.333 0.035 RESID 33 (V): C 173.984 173.984 174.308 -0.324 RESID 33 (V): CA 58.888 58.888 58.831 0.056 RESID 33 (V): CB 34.559 34.559 35.429 -0.870 RESID 33 (V): H 8.642 8.642 8.742 -0.100 RESID 34 (G): N 106.139 106.139 105.426 0.713 RESID 34 (G): C 169.405 169.405 172.142 -2.737 RESID 34 (G): CA 46.446 46.446 44.635 1.811 RESID 34 (G): H 8.770 8.770 9.096 -0.326 RESID 35 (C): N 111.171 111.171 117.133 -5.962 RESID 35 (C): HA 4.732 4.732 4.814 -0.082 RESID 35 (C): C 169.522 169.522 172.626 -3.104 RESID 35 (C): CA 55.449 55.449 56.509 -1.060 RESID 35 (C): CB 31.276 31.276 30.203 1.073 RESID 35 (C): H 6.970 6.970 8.554 -1.584 RESID 36 (D): N 122.294 122.294 122.140 0.154 RESID 36 (D): C 173.912 173.912 174.546 -0.634 RESID 36 (D): CA 51.711 51.711 51.834 -0.123 RESID 36 (D): CB 42.608 42.608 40.248 2.360 RESID 36 (D): H 8.649 8.649 8.491 0.158 RESID 37 (P): HA 4.448 4.448 4.210 0.238 RESID 37 (P): C 175.124 175.124 176.350 -1.226 RESID 37 (P): CA 64.167 64.167 63.679 0.488 RESID 37 (P): CB 32.747 32.747 32.461 0.286 RESID 38 (D): N 115.438 115.438 118.583 -3.145 RESID 38 (D): HA 4.875 4.875 4.363 0.512 RESID 38 (D): C 174.513 174.513 174.919 -0.406 RESID 38 (D): CA 54.803 54.803 55.692 -0.889 RESID 38 (D): CB 41.797 41.797 39.908 1.889 RESID 38 (D): H 8.264 8.264 8.842 -0.578 RESID 39 (S): N 116.126 116.126 113.122 3.004 RESID 39 (S): HA 4.644 4.644 4.597 0.047 RESID 39 (S): C 171.643 171.643 174.835 -3.192 RESID 39 (S): CA 55.128 55.128 57.189 -2.061 RESID 39 (S): CB 62.124 62.124 65.178 -3.054 RESID 39 (S): H 7.183 7.183 7.701 -0.518 RESID 40 (E): N 133.762 133.762 124.011 9.751 RESID 40 (E): C 176.461 176.461 177.825 -1.364 RESID 40 (E): CA 59.315 59.315 58.794 0.521 RESID 40 (E): CB 28.593 28.593 29.514 -0.921 RESID 40 (E): H 8.418 8.418 8.775 -0.357 RESID 41 (T): N 115.160 115.160 114.724 0.436 RESID 41 (T): HA 3.485 3.485 4.042 -0.557 RESID 41 (T): C 174.834 174.834 175.801 -0.967 RESID 41 (T): CA 66.112 66.112 65.877 0.235 RESID 41 (T): CB 68.691 68.691 68.359 0.332 RESID 41 (T): H 7.809 7.809 8.158 -0.349 RESID 42 (A): N 127.352 127.352 123.906 3.446 RESID 42 (A): HA 3.811 3.811 4.016 -0.205 RESID 42 (A): C 177.238 177.238 179.267 -2.029 RESID 42 (A): CA 55.584 55.584 55.261 0.323 RESID 42 (A): CB 19.041 19.041 18.057 0.984 RESID 42 (A): H 8.513 8.513 7.616 0.897 RESID 43 (V): N 119.488 119.488 118.657 0.831 RESID 43 (V): HA 3.947 3.947 3.696 0.251 RESID 43 (V): C 177.114 177.114 177.654 -0.540 RESID 43 (V): CA 66.748 66.748 65.752 0.996 RESID 43 (V): CB 30.928 30.928 31.905 -0.977 RESID 43 (V): H 8.072 8.072 7.387 0.685 RESID 44 (M): N 119.188 119.188 118.105 1.083 RESID 44 (M): HA 4.343 4.343 4.045 0.298 RESID 44 (M): C 179.321 179.321 178.418 0.903 RESID 44 (M): CA 57.535 57.535 59.590 -2.055 RESID 44 (M): CB 29.601 29.601 32.603 -3.002 RESID 44 (M): H 8.632 8.632 8.207 0.425 RESID 45 (R): N 123.343 123.343 119.823 3.520 RESID 45 (R): HA 4.085 4.085 4.063 0.022 RESID 45 (R): C 178.077 178.077 178.585 -0.508 RESID 45 (R): CA 59.984 59.984 59.137 0.847 RESID 45 (R): CB 29.426 29.426 29.640 -0.214 RESID 45 (R): H 7.895 7.895 8.554 -0.659 RESID 46 (L): N 126.501 126.501 120.866 5.635 RESID 46 (L): HA 3.878 3.878 4.066 -0.188 RESID 46 (L): C 176.844 176.844 179.055 -2.211 RESID 46 (L): CA 59.415 59.415 57.560 1.855 RESID 46 (L): CB 41.523 41.523 42.129 -0.606 RESID 46 (L): H 8.337 8.337 7.758 0.579 RESID 47 (L): N 121.230 121.230 118.347 2.883 RESID 47 (L): HA 3.872 3.872 3.920 -0.048 RESID 47 (L): C 178.703 178.703 178.790 -0.087 RESID 47 (L): CA 58.419 58.419 57.751 0.668 RESID 47 (L): CB 39.694 39.694 41.554 -1.860 RESID 47 (L): H 9.058 9.058 7.908 1.150 RESID 48 (E): N 121.525 121.525 119.853 1.672 RESID 48 (E): HA 4.068 4.068 4.069 -0.001 RESID 48 (E): C 178.367 178.367 178.266 0.101 RESID 48 (E): CA 59.087 59.087 59.020 0.067 RESID 48 (E): CB 29.436 29.436 29.954 -0.518 RESID 48 (E): H 8.227 8.227 7.917 0.310 RESID 49 (L): N 123.333 123.333 116.629 6.704 RESID 49 (L): HA 4.116 4.116 4.363 -0.247 RESID 49 (L): C 177.466 177.466 178.854 -1.388 RESID 49 (L): CA 57.929 57.929 57.276 0.653 RESID 49 (L): CB 42.643 42.643 42.041 0.602 RESID 49 (L): H 7.939 7.939 7.748 0.191 RESID 50 (K): N 114.639 114.639 117.522 -2.883 RESID 50 (K): HA 4.051 4.051 4.169 -0.118 RESID 50 (K): C 173.967 173.967 176.590 -2.623 RESID 50 (K): CA 55.960 55.960 56.986 -1.026 RESID 50 (K): CB 31.615 31.615 32.704 -1.089 RESID 50 (K): H 7.746 7.746 8.239 -0.493 RESID 51 (Q): N 120.082 120.082 115.395 4.687 RESID 51 (Q): HA 4.579 4.579 3.990 0.589 RESID 51 (Q): C 173.267 173.267 175.625 -2.358 RESID 51 (Q): CA 56.828 56.828 57.214 -0.386 RESID 51 (Q): CB 26.439 26.439 27.395 -0.956 RESID 51 (Q): H 8.057 8.057 7.766 0.291 RESID 52 (R): N 123.269 123.269 118.878 4.391 RESID 52 (R): HA 4.951 4.951 4.403 0.548 RESID 52 (R): C 172.109 172.109 174.778 -2.669 RESID 52 (R): CA 52.358 52.358 56.828 -4.470 RESID 52 (R): CB 34.449 34.449 29.852 4.598 RESID 52 (R): H 8.146 8.146 8.395 -0.249 RESID 53 (P): HA 3.942 3.942 4.521 -0.579 RESID 53 (P): C 177.456 177.456 178.187 -0.731 RESID 53 (P): CA 62.416 62.416 64.493 -2.077 RESID 53 (P): CB 32.547 32.547 31.564 0.983 RESID 54 (V): N 125.681 125.681 120.734 4.947 RESID 54 (V): HA 4.732 4.732 3.618 1.114 RESID 54 (V): C 174.627 174.627 177.061 -2.434 RESID 54 (V): CA 63.252 63.252 65.845 -2.593 RESID 54 (V): CB 32.246 32.246 31.874 0.372 RESID 54 (V): H 8.871 8.871 8.026 0.845 RESID 55 (D): N 117.827 117.827 118.306 -0.479 RESID 55 (D): HA 4.257 4.257 4.609 -0.352 RESID 55 (D): C 176.255 176.255 178.238 -1.983 RESID 55 (D): CA 55.477 55.477 56.457 -0.980 RESID 55 (D): CB 41.176 41.176 40.713 0.463 RESID 55 (D): H 8.063 8.063 8.025 0.038 RESID 56 (K): N 119.330 119.330 117.933 1.397 RESID 56 (K): HA 4.261 4.261 4.245 0.016 RESID 56 (K): C 176.149 176.149 177.330 -1.181 RESID 56 (K): CA 59.494 59.494 57.053 2.441 RESID 56 (K): CB 32.755 32.755 32.843 -0.088 RESID 56 (K): H 7.071 7.071 7.355 -0.284 RESID 57 (G): N 107.729 107.729 108.794 -1.065 RESID 57 (G): C 170.742 170.742 174.374 -3.632 RESID 57 (G): CA 43.946 43.946 44.809 -0.863 RESID 57 (G): H 7.078 7.078 8.153 -1.075 RESID 58 (L): N 121.988 121.988 120.981 1.007 RESID 58 (L): HA 4.798 4.798 4.571 0.227 RESID 58 (L): C 173.446 173.446 176.051 -2.605 RESID 58 (L): CA 53.591 53.591 55.801 -2.210 RESID 58 (L): CB 47.742 47.742 42.411 5.330 RESID 58 (L): H 8.558 8.558 8.042 0.516 RESID 59 (I): N 121.051 121.051 116.632 4.419 RESID 59 (I): HA 4.754 4.754 4.774 -0.020 RESID 59 (I): C 175.134 175.134 175.576 -0.442 RESID 59 (I): CA 59.809 59.809 59.940 -0.131 RESID 59 (I): CB 33.350 33.350 39.578 -6.228 RESID 59 (I): H 7.588 7.588 7.583 0.005 RESID 60 (L): N 123.383 123.383 123.708 -0.325 RESID 60 (L): HA 5.149 5.149 4.768 0.381 RESID 60 (L): C 173.283 173.283 175.041 -1.758 RESID 60 (L): CA 53.068 53.068 53.589 -0.521 RESID 60 (L): CB 44.011 44.011 44.896 -0.885 RESID 60 (L): H 8.085 8.085 8.019 0.066 RESID 61 (I): N 124.485 124.485 122.621 1.864 RESID 61 (I): HA 5.325 5.325 5.090 0.235 RESID 61 (I): C 171.260 171.260 173.696 -2.436 RESID 61 (I): CA 58.623 58.623 58.490 0.133 RESID 61 (I): CB 43.049 43.049 41.837 1.212 RESID 61 (I): H 9.220 9.220 8.321 0.899 RESID 62 (A): N 125.122 125.122 130.014 -4.892 RESID 62 (A): HA 5.169 5.169 4.809 0.360 RESID 62 (A): C 174.244 174.244 175.228 -0.984 RESID 62 (A): CA 50.801 50.801 50.427 0.374 RESID 62 (A): CB 24.610 24.610 22.457 2.153 RESID 62 (A): H 8.150 8.150 8.766 -0.616 RESID 63 (A): N 118.365 118.365 123.586 -5.221 RESID 63 (A): HA 4.133 4.133 4.790 -0.657 RESID 63 (A): C 175.974 175.974 177.203 -1.229 RESID 63 (A): CA 52.642 52.642 51.695 0.947 RESID 63 (A): CB 21.447 21.447 20.771 0.676 RESID 63 (A): H 7.854 7.854 8.351 -0.497 RESID 64 (N): N 109.697 109.697 116.435 -6.738 RESID 64 (N): HA 4.410 4.410 4.785 -0.375 RESID 64 (N): C 172.472 172.472 175.308 -2.836 RESID 64 (N): CA 52.031 52.031 51.807 0.224 RESID 64 (N): CB 39.882 39.882 40.838 -0.956 RESID 64 (N): H 7.219 7.219 8.593 -1.374 RESID 65 (Y): N 122.161 122.161 121.329 0.832 RESID 65 (Y): HA 3.796 3.796 4.305 -0.509 RESID 65 (Y): C 175.528 175.528 176.962 -1.434 RESID 65 (Y): CA 60.665 60.665 61.243 -0.578 RESID 65 (Y): CB 39.017 39.017 38.200 0.817 RESID 65 (Y): H 9.144 9.144 8.828 0.316 RESID 66 (E): N 119.993 119.993 119.455 0.538 RESID 66 (E): HA 3.550 3.550 4.144 -0.594 RESID 66 (E): C 177.870 177.870 177.622 0.248 RESID 66 (E): CA 60.267 60.267 59.341 0.926 RESID 66 (E): CB 28.180 28.180 28.650 -0.470 RESID 66 (E): H 8.524 8.524 8.940 -0.416 RESID 67 (Q): N 116.225 116.225 114.719 1.506 RESID 67 (Q): HA 3.968 3.968 4.397 -0.429 RESID 67 (Q): C 175.787 175.787 176.982 -1.195 RESID 67 (Q): CA 58.235 58.235 56.732 1.503 RESID 67 (Q): CB 29.709 29.709 29.297 0.412 RESID 67 (Q): H 7.584 7.584 7.704 -0.120 RESID 68 (L): N 116.389 116.389 120.939 -4.550 RESID 68 (L): HA 4.039 4.039 4.402 -0.363 RESID 68 (L): C 175.857 175.857 178.554 -2.697 RESID 68 (L): CA 55.366 55.366 55.898 -0.532 RESID 68 (L): CB 43.215 43.215 41.785 1.430 RESID 68 (L): H 7.078 7.078 8.090 -1.012 RESID 69 (K): N 120.060 120.060 120.078 -0.018 RESID 69 (K): C 172.917 172.917 176.121 -3.204 RESID 69 (K): CA 60.864 60.864 59.721 1.143 RESID 69 (K): CB 30.362 30.362 32.044 -1.682 RESID 69 (K): H 7.033 7.033 7.784 -0.751 RESID 70 (P): HA 4.057 4.057 4.493 -0.436 RESID 70 (P): C 175.731 175.731 176.398 -0.667 RESID 70 (P): CA 64.923 64.923 63.186 1.737 RESID 70 (P): CB 31.155 31.155 32.347 -1.192 RESID 71 (Y): N 113.647 113.647 119.817 -6.170 RESID 71 (Y): HA 3.981 3.981 4.478 -0.497 RESID 71 (Y): C 173.808 173.808 174.151 -0.343 RESID 71 (Y): CA 58.761 58.761 59.535 -0.774 RESID 71 (Y): CB 39.992 39.992 39.558 0.434 RESID 71 (Y): H 7.980 7.980 7.613 0.367 RESID 72 (I): N 111.832 111.832 116.966 -5.134 RESID 72 (I): HA 4.841 4.841 4.216 0.625 RESID 72 (I): C 171.643 171.643 174.396 -2.753 RESID 72 (I): CA 59.436 59.436 59.664 -0.228 RESID 72 (I): CB 42.196 42.196 41.636 0.560 RESID 72 (I): H 7.229 7.229 7.268 -0.039 RESID 73 (D): N 120.903 120.903 122.753 -1.850 RESID 73 (D): HA 4.941 4.941 4.514 0.427 RESID 73 (D): C 173.021 173.021 175.716 -2.695 RESID 73 (D): CA 52.141 52.141 55.241 -3.100 RESID 73 (D): CB 41.300 41.300 41.922 -0.622 RESID 73 (D): H 8.401 8.401 8.656 -0.255 RESID 74 (D): N 123.004 123.004 120.584 2.420 RESID 74 (D): HA 4.879 4.879 4.731 0.148 RESID 74 (D): C 178.709 178.709 176.113 2.596 RESID 74 (D): CA 52.365 52.365 54.506 -2.141 RESID 74 (D): CB 41.747 41.747 40.223 1.524 RESID 74 (D): H 8.182 8.182 8.723 -0.541 RESID 75 (T): N 113.964 113.964 114.028 -0.064 RESID 75 (T): HA 3.906 3.906 4.314 -0.408 RESID 75 (T): C 174.512 174.512 175.576 -1.064 RESID 75 (T): CA 65.218 65.218 63.803 1.415 RESID 75 (T): CB 69.754 69.754 69.525 0.229 RESID 75 (T): H 8.637 8.637 7.500 1.137 RESID 76 (M): N 120.492 120.492 119.603 0.889 RESID 76 (M): HA 4.557 4.557 4.684 -0.127 RESID 76 (M): C 174.751 174.751 175.784 -1.033 RESID 76 (M): CA 56.146 56.146 55.909 0.237 RESID 76 (M): CB 29.031 29.031 33.452 -4.421 RESID 76 (M): H 8.885 8.885 7.931 0.954 RESID 77 (L): N 123.094 123.094 123.121 -0.027 RESID 77 (L): HA 4.526 4.526 4.281 0.245 RESID 77 (L): C 176.658 176.658 175.475 1.183 RESID 77 (L): CA 55.023 55.023 55.310 -0.288 RESID 77 (L): CB 42.544 42.544 42.339 0.205 RESID 77 (L): H 7.255 7.255 7.625 -0.370 RESID 78 (T): N 115.997 115.997 118.416 -2.419 RESID 78 (T): HA 4.448 4.448 4.497 -0.049 RESID 78 (T): C 174.164 174.164 174.391 -0.227 RESID 78 (T): CA 60.000 60.000 60.207 -0.207 RESID 78 (T): CB 71.404 71.404 71.474 -0.070 RESID 78 (T): H 9.051 9.051 7.791 1.260 RESID 79 (D): N 122.460 122.460 124.017 -1.557 RESID 79 (D): HA 4.196 4.196 4.339 -0.143 RESID 79 (D): C 177.459 177.459 178.028 -0.569 RESID 79 (D): CA 58.036 58.036 57.425 0.611 RESID 79 (D): CB 39.497 39.497 40.551 -1.054 RESID 79 (D): H 8.851 8.851 8.770 0.081 RESID 80 (V): N 120.745 120.745 119.340 1.405 RESID 80 (V): HA 3.729 3.729 3.788 -0.059 RESID 80 (V): C 177.490 177.490 177.620 -0.130 RESID 80 (V): CA 65.525 65.525 65.721 -0.196 RESID 80 (V): CB 31.835 31.835 31.608 0.227 RESID 80 (V): H 7.901 7.901 7.468 0.433 RESID 81 (Q): N 122.889 122.889 119.492 3.397 RESID 81 (Q): HA 3.883 3.883 4.050 -0.167 RESID 81 (Q): C 178.087 178.087 178.133 -0.046 RESID 81 (Q): CA 58.704 58.704 58.836 -0.132 RESID 81 (Q): CB 28.913 28.913 28.256 0.657 RESID 81 (Q): H 7.496 7.496 7.910 -0.414 RESID 82 (R): N 120.341 120.341 118.943 1.398 RESID 82 (R): HA 3.386 3.386 3.937 -0.551 RESID 82 (R): C 175.551 175.551 178.597 -3.046 RESID 82 (R): CA 60.338 60.338 58.407 1.931 RESID 82 (R): CB 29.903 29.903 29.026 0.877 RESID 82 (R): H 8.353 8.353 7.679 0.674 RESID 83 (E): N 119.915 119.915 119.744 0.171 RESID 83 (E): HA 4.100 4.100 4.059 0.041 RESID 83 (E): C 178.015 178.015 178.908 -0.893 RESID 83 (E): CA 59.418 59.418 59.698 -0.280 RESID 83 (E): CB 29.038 29.038 29.429 -0.391 RESID 83 (E): H 8.048 8.048 8.224 -0.176 RESID 84 (T): N 117.730 117.730 116.618 1.112 RESID 84 (T): HA 3.716 3.716 3.997 -0.281 RESID 84 (T): C 174.492 174.492 176.739 -2.247 RESID 84 (T): CA 66.232 66.232 67.159 -0.927 RESID 84 (T): CB 68.511 68.511 68.580 -0.069 RESID 84 (T): H 7.671 7.671 8.241 -0.570 RESID 85 (I): N 124.588 124.588 122.011 2.577 RESID 85 (I): HA 2.742 2.742 3.782 -1.040 RESID 85 (I): C 175.612 175.612 176.516 -0.904 RESID 85 (I): CA 63.623 63.623 64.356 -0.733 RESID 85 (I): CB 38.017 38.017 38.079 -0.062 RESID 85 (I): H 6.983 6.983 8.178 -1.195 RESID 86 (F): N 116.293 116.293 119.085 -2.792 RESID 86 (F): HA 4.204 4.204 4.439 -0.235 RESID 86 (F): C 177.062 177.062 176.425 0.637 RESID 86 (F): CA 59.315 59.315 60.325 -1.010 RESID 86 (F): CB 36.873 36.873 39.955 -3.082 RESID 86 (F): H 8.145 8.145 8.231 -0.086 RESID 87 (S): N 114.633 114.633 113.272 1.361 RESID 87 (S): HA 4.390 4.390 4.337 0.053 RESID 87 (S): C 174.046 174.046 174.410 -0.364 RESID 87 (S): CA 60.671 60.671 60.242 0.429 RESID 87 (S): CB 63.237 63.237 64.047 -0.810 RESID 87 (S): H 7.833 7.833 8.375 -0.542 RESID 88 (R): N 121.555 121.555 121.941 -0.386 RESID 88 (R): HA 4.465 4.465 4.022 0.443 RESID 88 (R): C 173.240 173.240 174.492 -1.252 RESID 88 (R): CA 55.084 55.084 54.527 0.557 RESID 88 (R): CB 30.441 30.441 29.660 0.781 RESID 88 (R): H 7.616 7.616 7.706 -0.090 RESID 89 (W): N 120.876 120.876 122.598 -1.722 RESID 89 (W): HA 5.433 5.433 4.450 0.983 RESID 89 (W): C 173.605 173.605 174.579 -0.974 RESID 89 (W): CA 51.065 51.065 55.479 -4.414 RESID 89 (W): CB 33.355 33.355 26.882 6.473 RESID 89 (W): H 7.608 7.608 7.982 -0.374 RESID 90 (P): HA 4.485 4.485 4.413 0.072 RESID 90 (P): C 175.311 175.311 176.678 -1.367 RESID 90 (P): CA 61.694 61.694 64.365 -2.671 RESID 90 (P): CB 34.413 34.413 32.950 1.464 RESID 91 (G): N 114.281 114.281 106.113 8.168 RESID 91 (G): C 171.114 171.114 173.217 -2.103 RESID 91 (G): CA 46.487 46.487 44.828 1.659 RESID 91 (G): H 9.473 9.473 7.918 1.555 RESID 92 (P): HA 4.527 4.527 4.567 -0.040 RESID 92 (P): C 173.803 173.803 175.998 -2.195 RESID 92 (P): CA 63.037 63.037 63.724 -0.687 RESID 92 (P): CB 29.092 29.092 32.529 -3.437 RESID 93 (V): N 125.784 125.784 117.992 7.792 RESID 93 (V): HA 4.258 4.258 4.206 0.052 RESID 93 (V): C 171.889 171.889 174.079 -2.190 RESID 93 (V): CA 62.170 62.170 60.433 1.737 RESID 93 (V): CB 34.234 34.234 34.344 -0.110 RESID 93 (V): H 8.807 8.807 7.374 1.433 RESID 94 (T): N 129.210 129.210 124.381 4.829 RESID 94 (T): HA 4.978 4.978 4.601 0.377 RESID 94 (T): C 171.973 171.973 173.346 -1.373 RESID 94 (T): CA 60.880 60.880 62.671 -1.791 RESID 94 (T): CB 69.782 69.782 69.730 0.052 RESID 94 (T): H 8.902 8.902 8.385 0.517 RESID 95 (F): N 125.763 125.763 125.310 0.453 RESID 95 (F): HA 5.570 5.570 4.920 0.649 RESID 95 (F): C 174.118 174.118 174.758 -0.640 RESID 95 (F): CA 56.558 56.558 56.526 0.032 RESID 95 (F): CB 44.415 44.415 42.719 1.696 RESID 95 (F): H 9.750 9.750 8.140 1.610 RESID 96 (V): N 122.662 122.662 122.068 0.594 RESID 96 (V): HA 4.527 4.527 4.391 0.136 RESID 96 (V): C 174.794 174.794 175.110 -0.316 RESID 96 (V): CA 62.134 62.134 62.306 -0.172 RESID 96 (V): CB 32.127 32.127 31.358 0.769 RESID 96 (V): H 8.896 8.896 8.416 0.480 RESID 97 (F): N 132.248 132.248 128.027 4.221 RESID 97 (F): HA 4.857 4.857 4.918 -0.061 RESID 97 (F): C 171.456 171.456 174.267 -2.811 RESID 97 (F): CA 55.502 55.502 55.878 -0.376 RESID 97 (F): CB 42.120 42.120 40.677 1.443 RESID 97 (F): H 9.319 9.319 8.662 0.657 RESID 98 (P): HA 3.884 3.884 4.779 -0.895 RESID 98 (P): C 172.793 172.793 176.020 -3.227 RESID 98 (P): CA 63.497 63.497 62.317 1.180 RESID 98 (P): CB 32.208 32.208 30.326 1.882 RESID 99 (A): N 126.126 126.126 127.661 -1.535 RESID 99 (A): HA 5.181 5.181 4.071 1.110 RESID 99 (A): C 173.850 173.850 176.011 -2.161 RESID 99 (A): CA 48.477 48.477 51.214 -2.737 RESID 99 (A): CB 20.123 20.123 18.502 1.621 RESID 99 (A): H 8.243 8.243 7.787 0.456 RESID 100 (P): C 175.808 175.808 175.647 0.161 RESID 100 (P): CA 61.719 61.719 62.856 -1.137 RESID 100 (P): CB 33.022 33.022 32.326 0.696 RESID 101 (A): N 123.863 123.863 122.561 1.302 RESID 101 (A): HA 4.009 4.009 4.511 -0.502 RESID 101 (A): C 176.502 176.502 177.956 -1.454 RESID 101 (A): CA 54.332 54.332 52.227 2.104 RESID 101 (A): CB 18.247 18.247 19.151 -0.904 RESID 101 (A): H 8.817 8.817 8.038 0.779 RESID 102 (T): N 135.451 135.451 112.180 23.271 RESID 102 (T): HA 3.883 3.883 4.191 -0.308 RESID 102 (T): C 174.834 174.834 174.620 0.214 RESID 102 (T): CA 61.910 61.910 64.425 -2.515 RESID 102 (T): CB 68.732 68.732 69.266 -0.534 RESID 102 (T): H 6.937 6.937 8.009 -1.072 RESID 103 (T): N 125.315 125.315 112.010 13.305 RESID 103 (T): HA 4.283 4.283 4.460 -0.177 RESID 103 (T): C 170.368 170.368 172.917 -2.549 RESID 103 (T): CA 62.058 62.058 62.053 0.005 RESID 103 (T): CB 68.276 68.276 68.026 0.250 RESID 103 (T): H 7.700 7.700 7.644 0.056 RESID 104 (P): C 176.665 176.665 175.716 0.949 RESID 104 (P): CA 62.856 62.856 62.454 0.402 RESID 104 (P): CB 30.340 30.340 31.564 -1.224 RESID 105 (R): N 123.437 123.437 114.240 9.197 RESID 105 (R): HA 4.698 4.698 4.250 0.448 RESID 105 (R): C 177.178 177.178 175.238 1.940 RESID 105 (R): CA 55.813 55.813 56.364 -0.550 RESID 105 (R): CB 30.248 30.248 30.286 -0.038 RESID 105 (R): H 8.871 8.871 7.623 1.248 RESID 106 (W): N 115.137 115.137 121.389 -6.252 RESID 106 (W): HA 4.473 4.473 4.633 -0.160 RESID 106 (W): C 173.869 173.869 176.221 -2.352 RESID 106 (W): CA 58.917 58.917 58.864 0.053 RESID 106 (W): CB 25.124 25.124 28.238 -3.114 RESID 106 (W): H 6.556 6.556 7.253 -0.697 RESID 107 (L): N 119.252 119.252 114.488 4.764 RESID 107 (L): HA 4.663 4.663 4.643 0.020 RESID 107 (L): C 175.213 175.213 176.673 -1.460 RESID 107 (L): CA 53.023 53.023 56.737 -3.714 RESID 107 (L): CB 45.941 45.941 41.151 4.790 RESID 107 (L): H 7.048 7.048 7.479 -0.431 RESID 108 (T): N 106.849 106.849 109.792 -2.943 RESID 108 (T): HA 4.240 4.240 4.694 -0.454 RESID 108 (T): C 178.353 178.353 175.002 3.351 RESID 108 (T): CA 63.325 63.325 62.362 0.963 RESID 108 (T): CB 69.149 69.149 71.835 -2.686 RESID 108 (T): H 7.240 7.240 7.570 -0.330 RESID 109 (G): N 113.488 113.488 109.939 3.549 RESID 109 (G): C 174.689 174.689 173.776 0.913 RESID 109 (G): CA 46.182 46.182 46.490 -0.308 RESID 109 (G): H 8.415 8.415 8.866 -0.451 RESID 110 (R): N 124.617 124.617 118.199 6.418 RESID 110 (R): HA 4.258 4.258 4.347 -0.089 RESID 110 (R): C 173.194 173.194 174.423 -1.229 RESID 110 (R): CA 56.244 56.244 55.731 0.513 RESID 110 (R): CB 29.134 29.134 31.017 -1.883 RESID 110 (R): H 8.609 8.609 7.785 0.824 RESID 111 (F): N 122.359 122.359 118.453 3.906 RESID 111 (F): HA 4.569 4.569 4.571 -0.002 RESID 111 (F): C 173.290 173.290 175.931 -2.641 RESID 111 (F): CA 57.377 57.377 57.728 -0.351 RESID 111 (F): CB 40.943 40.943 39.962 0.981 RESID 111 (F): H 7.214 7.214 7.871 -0.657 RESID 112 (D): N 123.218 123.218 120.860 2.358 RESID 112 (D): HA 5.128 5.128 4.882 0.246 RESID 112 (D): C 173.995 173.995 174.541 -0.546 RESID 112 (D): CA 52.968 52.968 53.605 -0.637 RESID 112 (D): CB 39.898 39.898 40.158 -0.260 RESID 112 (D): H 8.633 8.633 8.632 0.001 RESID 113 (S): N 113.789 113.789 114.955 -1.166 RESID 113 (S): HA 5.201 5.201 5.248 -0.047 RESID 113 (S): C 170.482 170.482 172.875 -2.393 RESID 113 (S): CA 56.655 56.655 57.466 -0.811 RESID 113 (S): CB 66.545 66.545 65.607 0.938 RESID 113 (S): H 7.334 7.334 7.975 -0.641 RESID 114 (L): N 123.585 123.585 124.269 -0.684 RESID 114 (L): HA 4.607 4.607 4.769 -0.162 RESID 114 (L): C 172.006 172.006 175.393 -3.387 RESID 114 (L): CA 54.393 54.393 53.941 0.452 RESID 114 (L): CB 47.897 47.897 45.706 2.191 RESID 114 (L): H 9.596 9.596 9.045 0.551 RESID 115 (A): N 134.098 134.098 126.944 7.154 RESID 115 (A): HA 5.040 5.040 4.755 0.285 RESID 115 (A): C 174.244 174.244 176.089 -1.845 RESID 115 (A): CA 50.771 50.771 51.822 -1.051 RESID 115 (A): CB 20.440 20.440 19.404 1.036 RESID 115 (A): H 8.710 8.710 8.842 -0.132 RESID 116 (V): N 114.917 114.917 125.010 -10.093 RESID 116 (V): HA 5.804 5.804 5.026 0.778 RESID 116 (V): C 173.384 173.384 173.639 -0.255 RESID 116 (V): CA 58.466 58.466 59.723 -1.257 RESID 116 (V): CB 35.919 35.919 36.553 -0.634 RESID 116 (V): H 9.200 9.200 8.058 1.142 RESID 117 (R): N 123.415 123.415 122.767 0.648 RESID 117 (R): HA 4.957 4.957 4.856 0.101 RESID 117 (R): C 171.643 171.643 173.572 -1.929 RESID 117 (R): CA 57.332 57.332 54.776 2.555 RESID 117 (R): CB 37.434 37.434 33.229 4.205 RESID 117 (R): H 8.914 8.914 8.860 0.054 RESID 118 (V): HA 3.768 3.768 5.167 -1.399 RESID 118 (V): C 172.451 172.451 174.949 -2.498 RESID 118 (V): CA 60.850 60.850 60.960 -0.110 RESID 118 (V): CB 30.634 30.634 34.293 -3.659 RESID 119 (T): N 119.817 119.817 120.872 -1.055 RESID 119 (T): HA 4.445 4.445 4.625 -0.180 RESID 119 (T): C 169.695 169.695 172.371 -2.676 RESID 119 (T): CA 60.303 60.303 61.378 -1.075 RESID 119 (T): CB 69.547 69.547 70.378 -0.831 RESID 119 (T): H 7.220 7.220 8.582 -1.362 RESID 120 (D): N 123.103 123.103 128.887 -5.784 RESID 120 (D): HA 4.430 4.430 4.932 -0.502 RESID 120 (D): C 176.222 176.222 174.861 1.361 RESID 120 (D): CA 51.852 51.852 53.712 -1.860 RESID 120 (D): CB 41.222 41.222 40.710 0.512 RESID 120 (D): H 8.543 8.543 8.735 -0.192 RESID 121 (H): N 130.229 130.229 122.246 7.983 RESID 121 (H): C 173.663 173.663 173.434 0.229 RESID 121 (H): CA 56.695 56.695 56.261 0.433 RESID 121 (H): CB 31.574 31.574 30.659 0.915 RESID 121 (H): H 8.748 8.748 8.579 0.169 RESID 122 (P): HA 3.819 3.819 4.647 -0.828 RESID 122 (P): C 173.058 173.058 177.416 -4.358 RESID 122 (P): CA 65.226 65.226 61.809 3.417 RESID 122 (P): CB 32.133 32.133 32.725 -0.592 RESID 123 (L): N 123.630 123.630 119.965 3.665 RESID 123 (L): HA 4.275 4.275 4.177 0.098 RESID 123 (L): C 176.924 176.924 177.948 -1.024 RESID 123 (L): CA 57.006 57.006 55.620 1.387 RESID 123 (L): CB 42.237 42.237 41.800 0.437 RESID 123 (L): H 8.740 8.740 8.265 0.475 RESID 124 (V): N 121.948 121.948 118.472 3.476 RESID 124 (V): HA 3.185 3.185 3.719 -0.534 RESID 124 (V): C 176.687 176.687 177.656 -0.969 RESID 124 (V): CA 66.715 66.715 65.812 0.903 RESID 124 (V): CB 31.223 31.223 31.104 0.119 RESID 124 (V): H 7.485 7.485 7.806 -0.321 RESID 125 (V): N 120.958 120.958 118.462 2.496 RESID 125 (V): HA 3.130 3.130 3.624 -0.494 RESID 125 (V): C 175.870 175.870 177.348 -1.478 RESID 125 (V): CA 67.653 67.653 66.706 0.947 RESID 125 (V): CB 31.800 31.800 30.196 1.604 RESID 125 (V): H 8.539 8.539 7.430 1.109 RESID 126 (A): N 121.912 121.912 122.006 -0.094 RESID 126 (A): HA 3.986 3.986 3.934 0.052 RESID 126 (A): C 179.476 179.476 179.879 -0.403 RESID 126 (A): CA 55.299 55.299 55.106 0.193 RESID 126 (A): CB 18.011 18.011 18.057 -0.046 RESID 126 (A): H 7.445 7.445 8.242 -0.797 RESID 127 (L): N 123.493 123.493 119.173 4.320 RESID 127 (L): HA 3.956 3.956 4.167 -0.211 RESID 127 (L): C 176.544 176.544 178.901 -2.357 RESID 127 (L): CA 58.538 58.538 57.527 1.011 RESID 127 (L): CB 42.361 42.361 41.012 1.349 RESID 127 (L): H 8.669 8.669 7.796 0.873 RESID 128 (C): N 118.765 118.765 117.861 0.904 RESID 128 (C): HA 4.196 4.196 4.328 -0.132 RESID 128 (C): C 177.798 177.798 177.246 0.552 RESID 128 (C): CA 65.208 65.208 63.606 1.602 RESID 128 (C): CB 26.945 26.945 27.945 -1.000 RESID 128 (C): H 9.001 9.001 8.870 0.131 RESID 129 (Q): N 122.609 122.609 120.920 1.689 RESID 129 (Q): HA 3.804 3.804 4.043 -0.239 RESID 129 (Q): C 176.678 176.678 177.831 -1.153 RESID 129 (Q): CA 59.381 59.381 58.504 0.877 RESID 129 (Q): CB 28.109 28.109 27.440 0.669 RESID 129 (Q): H 8.853 8.853 8.894 -0.041 RESID 130 (A): N 122.827 122.827 122.515 0.312 RESID 130 (A): HA 4.057 4.057 4.090 -0.033 RESID 130 (A): C 177.984 177.984 179.657 -1.673 RESID 130 (A): CA 54.528 54.528 54.495 0.034 RESID 130 (A): CB 18.767 18.767 18.133 0.634 RESID 130 (A): H 7.779 7.779 7.735 0.044 RESID 131 (Y): N 120.835 120.835 119.833 1.002 RESID 131 (Y): HA 4.449 4.449 4.236 0.213 RESID 131 (Y): C 175.445 175.445 177.078 -1.633 RESID 131 (Y): CA 57.732 57.732 59.736 -2.004 RESID 131 (Y): CB 39.526 39.526 39.066 0.460 RESID 131 (Y): H 8.961 8.961 7.879 1.082 RESID 132 (G): N 105.241 105.241 104.666 0.575 RESID 132 (G): C 171.502 171.502 174.010 -2.508 RESID 132 (G): CA 44.783 44.783 45.193 -0.410 RESID 132 (G): H 8.031 8.031 8.174 -0.143 RESID 133 (K): N 120.840 120.840 118.640 2.200 RESID 133 (K): HA 4.594 4.594 4.777 -0.183 RESID 133 (K): C 169.249 169.249 174.026 -4.777 RESID 133 (K): CA 54.472 54.472 53.246 1.226 RESID 133 (K): CB 33.454 33.454 35.197 -1.743 RESID 133 (K): H 7.577 7.577 7.614 -0.037 RESID 134 (P): HA 4.733 4.733 4.299 0.434 RESID 134 (P): C 171.449 171.449 175.554 -4.105 RESID 134 (P): CA 62.111 62.111 63.592 -1.481 RESID 134 (P): CB 33.825 33.825 32.310 1.515 RESID 135 (L): N 113.273 113.273 119.746 -6.473 RESID 135 (L): HA 4.799 4.799 5.013 -0.214 RESID 135 (L): C 177.456 177.456 175.522 1.934 RESID 135 (L): CA 52.729 52.729 53.303 -0.574 RESID 135 (L): CB 45.694 45.694 46.271 -0.577 RESID 135 (L): H 8.047 8.047 8.306 -0.259 RESID 136 (V): N 121.108 121.108 122.691 -1.583 RESID 136 (V): HA 4.373 4.373 4.036 0.337 RESID 136 (V): C 174.541 174.541 174.378 0.163 RESID 136 (V): CA 63.623 63.623 62.835 0.788 RESID 136 (V): CB 32.755 32.755 32.487 0.268 RESID 136 (V): H 7.445 7.445 8.234 -0.789 RESID 137 (S): N 122.661 122.661 121.379 1.282 RESID 137 (S): HA 4.884 4.884 4.984 -0.100 RESID 137 (S): C 172.078 172.078 173.718 -1.640 RESID 137 (S): CA 58.578 58.578 56.255 2.323 RESID 137 (S): CB 66.225 66.225 64.312 1.913 RESID 137 (S): H 8.949 8.949 8.593 0.356 RESID 138 (T): N 123.977 123.977 121.853 2.124 RESID 138 (T): HA 4.732 4.732 4.672 0.060 RESID 138 (T): C 171.239 171.239 173.773 -2.534 RESID 138 (T): CA 59.571 59.571 60.099 -0.528 RESID 138 (T): CB 69.570 69.570 71.795 -2.225 RESID 138 (T): H 8.361 8.361 9.017 -0.656 RESID 139 (S): HA 4.097 4.097 4.376 -0.279 RESID 139 (S): C 174.145 174.145 174.608 -0.463 RESID 139 (S): CA 60.310 60.310 58.775 1.535 RESID 139 (S): CB 63.580 63.580 63.783 -0.203 RESID 140 (A): N 127.002 127.002 127.657 -0.655 RESID 140 (A): HA 4.292 4.292 4.270 0.022 RESID 140 (A): C 171.873 171.873 175.940 -4.067 RESID 140 (A): CA 51.170 51.170 52.524 -1.354 RESID 140 (A): CB 17.031 17.031 17.500 -0.469 RESID 140 (A): H 8.890 8.890 8.747 0.143 RESID 141 (N): N 122.123 122.123 120.613 1.510 RESID 141 (N): HA 4.977 4.977 4.864 0.113 RESID 141 (N): C 173.216 173.216 173.630 -0.414 RESID 141 (N): CA 53.779 53.779 52.477 1.302 RESID 141 (N): CB 40.556 40.556 40.085 0.471 RESID 141 (N): H 7.493 7.493 7.934 -0.441 RESID 142 (L): N 123.208 123.208 119.454 3.754 RESID 142 (L): HA 4.275 4.275 4.778 -0.503 RESID 142 (L): C 176.482 176.482 177.132 -0.650 RESID 142 (L): CA 53.429 53.429 53.494 -0.065 RESID 142 (L): CB 41.651 41.651 45.270 -3.619 RESID 142 (L): H 8.213 8.213 8.335 -0.122 RESID 143 (S): N 117.319 117.319 114.403 2.916 RESID 143 (S): HA 3.992 3.992 4.371 -0.379 RESID 143 (S): C 175.186 175.186 175.400 -0.214 RESID 143 (S): CA 60.151 60.151 60.572 -0.420 RESID 143 (S): CB 62.682 62.682 63.444 -0.762 RESID 143 (S): H 8.935 8.935 8.423 0.512 RESID 144 (G): N 116.524 116.524 107.713 8.811 RESID 144 (G): C 172.244 172.244 173.157 -0.913 RESID 144 (G): CA 45.389 45.389 45.025 0.364 RESID 144 (G): H 8.898 8.898 8.172 0.726 RESID 145 (L): N 124.304 124.304 123.286 1.018 RESID 145 (L): HA 4.782 4.782 4.764 0.018 RESID 145 (L): C 172.917 172.917 174.945 -2.028 RESID 145 (L): CA 52.557 52.557 52.372 0.185 RESID 145 (L): CB 40.319 40.319 42.752 -2.433 RESID 145 (L): H 7.930 7.930 7.687 0.243 RESID 147 (P): C 175.700 175.700 177.348 -1.648 RESID 147 (P): CA 62.617 62.617 62.065 0.552 RESID 147 (P): CB 32.576 32.576 32.757 -0.181 RESID 148 (C): N 122.919 122.919 122.693 0.226 RESID 148 (C): HA 4.473 4.473 4.242 0.231 RESID 148 (C): C 174.213 174.213 175.596 -1.383 RESID 148 (C): CA 60.338 60.338 60.053 0.285 RESID 148 (C): CB 31.176 31.176 25.990 5.186 RESID 148 (C): H 8.380 8.380 8.723 -0.343 RESID 149 (R): N 123.553 123.553 122.817 0.736 RESID 149 (R): HA 4.468 4.468 3.957 0.511 RESID 149 (R): C 173.394 173.394 174.945 -1.551 RESID 149 (R): CA 57.222 57.222 57.882 -0.660 RESID 149 (R): CB 32.420 32.420 30.370 2.050 RESID 149 (R): H 9.767 9.767 8.561 1.206 RESID 150 (T): N 108.055 108.055 106.116 1.939 RESID 150 (T): HA 4.905 4.905 3.723 1.182 RESID 150 (T): C 172.896 172.896 174.567 -1.671 RESID 150 (T): CA 58.419 58.419 58.713 -0.294 RESID 150 (T): CB 73.440 73.440 72.156 1.284 RESID 150 (T): H 7.056 7.056 6.816 0.240 RESID 151 (V): N 122.603 122.603 118.004 4.599 RESID 151 (V): C 175.607 175.607 176.685 -1.078 RESID 151 (V): CA 66.251 66.251 65.545 0.706 RESID 151 (V): CB 31.676 31.676 31.261 0.415 RESID 151 (V): H 8.697 8.697 8.763 -0.066 RESID 152 (D): N 120.304 120.304 119.380 0.924 RESID 152 (D): HA 4.208 4.208 4.275 -0.067 RESID 152 (D): C 178.056 178.056 178.130 -0.074 RESID 152 (D): CA 57.609 57.609 57.505 0.104 RESID 152 (D): CB 40.096 40.096 40.144 -0.048 RESID 152 (D): H 8.060 8.060 7.921 0.139 RESID 153 (E): N 122.287 122.287 121.019 1.268 RESID 153 (E): HA 3.974 3.974 3.983 -0.009 RESID 153 (E): C 177.497 177.497 178.206 -0.709 RESID 153 (E): CA 59.610 59.610 59.252 0.358 RESID 153 (E): CB 29.286 29.286 29.355 -0.069 RESID 153 (E): H 7.752 7.752 8.219 -0.467 RESID 154 (V): N 121.854 121.854 119.790 2.064 RESID 154 (V): HA 3.917 3.917 3.805 0.112 RESID 154 (V): C 176.989 176.989 178.147 -1.158 RESID 154 (V): CA 66.407 66.407 65.881 0.526 RESID 154 (V): CB 30.880 30.880 31.732 -0.852 RESID 154 (V): H 7.534 7.534 7.694 -0.160 RESID 155 (R): N 120.258 120.258 119.779 0.479 RESID 155 (R): HA 3.806 3.806 4.428 -0.622 RESID 155 (R): C 177.648 177.648 178.525 -0.877 RESID 155 (R): CA 58.904 58.904 58.574 0.330 RESID 155 (R): CB 29.825 29.825 30.056 -0.231 RESID 155 (R): H 8.180 8.180 7.714 0.466 RESID 156 (A): N 123.373 123.373 122.672 0.701 RESID 156 (A): HA 3.998 3.998 4.067 -0.069 RESID 156 (A): C 177.874 177.874 179.407 -1.533 RESID 156 (A): CA 54.785 54.785 54.567 0.218 RESID 156 (A): CB 18.125 18.125 18.380 -0.255 RESID 156 (A): H 7.762 7.762 8.203 -0.441 RESID 157 (Q): N 117.053 117.053 116.753 0.300 RESID 157 (Q): HA 3.898 3.898 4.031 -0.133 RESID 157 (Q): C 175.684 175.684 177.107 -1.423 RESID 157 (Q): CA 59.242 59.242 57.851 1.391 RESID 157 (Q): CB 30.256 30.256 29.297 0.959 RESID 157 (Q): H 7.542 7.542 8.336 -0.794 RESID 158 (F): N 115.624 115.624 117.982 -2.358 RESID 158 (F): HA 4.007 4.007 4.751 -0.744 RESID 158 (F): C 174.990 174.990 176.211 -1.221 RESID 158 (F): CA 58.835 58.835 58.660 0.175 RESID 158 (F): CB 38.720 38.720 40.673 -1.953 RESID 158 (F): H 8.819 8.819 8.005 0.814 RESID 159 (G): N 111.409 111.409 106.982 4.427 RESID 159 (G): C 173.290 173.290 174.649 -1.359 RESID 159 (G): CA 44.494 44.494 44.857 -0.363 RESID 159 (G): H 7.449 7.449 7.753 -0.304 RESID 160 (A): N 124.308 124.308 123.514 0.794 RESID 160 (A): HA 3.801 3.801 4.179 -0.378 RESID 160 (A): C 177.072 177.072 178.223 -1.151 RESID 160 (A): CA 55.117 55.117 54.523 0.594 RESID 160 (A): CB 18.583 18.583 19.152 -0.569 RESID 160 (A): H 8.404 8.404 7.578 0.826 RESID 161 (A): N 119.400 119.400 116.920 2.480 RESID 161 (A): HA 4.386 4.386 3.918 0.468 RESID 161 (A): C 176.067 176.067 176.051 0.016 RESID 161 (A): CA 51.133 51.133 52.651 -1.518 RESID 161 (A): CB 18.726 18.726 17.924 0.802 RESID 161 (A): H 8.386 8.386 8.448 -0.062 RESID 162 (F): N 127.462 127.462 113.744 13.718 RESID 162 (F): HA 4.360 4.360 4.625 -0.265 RESID 162 (F): C 172.700 172.700 174.397 -1.697 RESID 162 (F): CA 57.939 57.939 59.336 -1.397 RESID 162 (F): CB 40.230 40.230 38.882 1.348 RESID 162 (F): H 7.581 7.581 7.956 -0.375 RESID 163 (P): HA 4.335 4.335 4.558 -0.223 RESID 163 (P): C 173.089 173.089 175.076 -1.987 RESID 163 (P): CA 63.211 63.211 63.442 -0.231 RESID 163 (P): CB 31.047 31.047 29.919 1.128 RESID 164 (V): N 124.556 124.556 112.724 11.832 RESID 164 (V): HA 4.954 4.954 4.446 0.508 RESID 164 (V): C 173.228 173.228 174.262 -1.034 RESID 164 (V): CA 58.672 58.672 59.478 -0.806 RESID 164 (V): CB 35.060 35.060 35.266 -0.206 RESID 164 (V): H 8.047 8.047 7.544 0.503 RESID 165 (V): N 132.621 132.621 118.724 13.897 RESID 165 (V): HA 4.383 4.383 4.493 -0.110 RESID 165 (V): C 171.674 171.674 174.177 -2.503 RESID 165 (V): CA 59.631 59.631 59.572 0.059 RESID 165 (V): CB 32.569 32.569 30.705 1.864 RESID 165 (V): H 8.854 8.854 8.362 0.492 RESID 166 (P): HA 4.116 4.116 4.312 -0.196 RESID 166 (P): C 174.005 174.005 176.650 -2.645 RESID 166 (P): CA 62.670 62.670 64.042 -1.372 RESID 166 (P): CB 32.127 32.127 32.238 -0.111 RESID 167 (G): N 106.326 106.326 109.632 -3.306 RESID 167 (G): C 170.058 170.058 172.401 -2.343 RESID 167 (G): CA 44.270 44.270 45.085 -0.815 RESID 167 (G): H 7.099 7.099 8.188 -1.089 RESID 168 (E): N 119.375 119.375 118.711 0.664 RESID 168 (E): HA 4.939 4.939 4.752 0.187 RESID 168 (E): C 176.492 176.492 174.762 1.730 RESID 168 (E): CA 54.669 54.669 56.044 -1.375 RESID 168 (E): CB 32.544 32.544 32.056 0.488 RESID 168 (E): H 8.534 8.534 8.424 0.110 RESID 169 (T): N 113.112 113.112 116.829 -3.717 RESID 169 (T): HA 4.436 4.436 4.545 -0.109 RESID 169 (T): C 173.498 173.498 174.200 -0.702 RESID 169 (T): CA 61.481 61.481 61.863 -0.382 RESID 169 (T): CB 70.152 70.152 70.640 -0.488 RESID 169 (T): H 8.724 8.724 8.412 0.312 RESID 170 (G): N 108.019 108.019 111.761 -3.742 RESID 170 (G): C 173.724 173.724 174.027 -0.303 RESID 170 (G): CA 46.089 46.089 45.021 1.068 RESID 170 (G): H 8.407 8.407 8.586 -0.179 RESID 171 (G): N 108.426 108.426 108.840 -0.414 RESID 171 (G): C 173.321 173.321 174.527 -1.206 RESID 171 (G): CA 45.900 45.900 45.067 0.833 RESID 171 (G): H 7.918 7.918 7.365 0.553 RESID 172 (R): N 121.603 121.603 118.734 2.869 RESID 172 (R): HA 4.282 4.282 4.286 -0.004 RESID 172 (R): C 175.010 175.010 175.800 -0.790 RESID 172 (R): CA 56.194 56.194 57.636 -1.442 RESID 172 (R): CB 30.604 30.604 30.074 0.530 RESID 172 (R): H 8.005 8.005 8.635 -0.630 RESID 173 (L): N 123.359 123.359 118.938 4.421 RESID 173 (L): HA 4.197 4.197 4.606 -0.409 RESID 173 (L): C 175.601 175.601 176.467 -0.866 RESID 173 (L): CA 56.128 56.128 54.294 1.834 RESID 173 (L): CB 42.844 42.844 42.856 -0.012 RESID 173 (L): H 8.458 8.458 7.464 0.994 RESID 174 (N): N 118.703 118.703 116.563 2.140 RESID 174 (N): HA 5.082 5.082 4.631 0.451 RESID 174 (N): C 170.928 170.928 172.954 -2.026 RESID 174 (N): CA 51.065 51.065 52.900 -1.835 RESID 174 (N): CB 39.723 39.723 37.932 1.791 RESID 174 (N): H 7.920 7.920 8.484 -0.564 RESID 175 (P): HA 5.107 5.107 4.577 0.530 RESID 175 (P): C 174.798 174.798 176.286 -1.488 RESID 175 (P): CA 62.540 62.540 63.275 -0.735 RESID 175 (P): CB 32.325 32.325 32.529 -0.204 RESID 176 (S): N 119.226 119.226 115.290 3.936 RESID 176 (S): HA 4.107 4.107 4.453 -0.346 RESID 176 (S): C 173.269 173.269 173.680 -0.411 RESID 176 (S): CA 59.755 59.755 58.845 0.910 RESID 176 (S): CB 64.075 64.075 63.304 0.771 RESID 176 (S): H 8.429 8.429 8.025 0.404 RESID 177 (E): N 127.233 127.233 120.753 6.480 RESID 177 (E): HA 4.527 4.527 4.465 0.062 RESID 177 (E): C 172.752 172.752 175.889 -3.137 RESID 177 (E): CA 56.133 56.133 56.064 0.069 RESID 177 (E): CB 31.251 31.251 30.816 0.435 RESID 177 (E): H 8.075 8.075 8.145 -0.070 RESID 178 (I): N 124.536 124.536 122.505 2.031 RESID 178 (I): HA 4.773 4.773 4.224 0.549 RESID 178 (I): C 174.097 174.097 174.923 -0.826 RESID 178 (I): CA 60.257 60.257 61.335 -1.078 RESID 178 (I): CB 39.202 39.202 38.453 0.750 RESID 178 (I): H 8.388 8.388 7.697 0.691 RESID 179 (R): N 127.001 127.001 127.200 -0.199 RESID 179 (R): HA 4.888 4.888 4.645 0.243 RESID 179 (R): C 173.066 173.066 174.163 -1.097 RESID 179 (R): CA 53.857 53.857 53.663 0.194 RESID 179 (R): CB 35.040 35.040 34.172 0.868 RESID 179 (R): H 8.859 8.859 8.404 0.455 RESID 180 (D): N 123.986 123.986 121.049 2.937 RESID 180 (D): HA 4.450 4.450 4.689 -0.239 RESID 180 (D): C 176.171 176.171 176.755 -0.584 RESID 180 (D): CA 54.502 54.502 54.547 -0.045 RESID 180 (D): CB 43.459 43.459 40.613 2.846 RESID 180 (D): H 8.727 8.727 8.833 -0.106 RESID 181 (A): N 130.994 130.994 129.241 1.753 RESID 181 (A): HA 3.517 3.517 3.837 -0.320 RESID 181 (A): C 175.373 175.373 178.073 -2.700 RESID 181 (A): CA 55.196 55.196 54.328 0.868 RESID 181 (A): CB 18.266 18.266 18.114 0.152 RESID 181 (A): H 8.741 8.741 8.494 0.247 RESID 182 (L): N 114.377 114.377 117.922 -3.545 RESID 182 (L): HA 4.019 4.019 4.082 -0.063 RESID 182 (L): C 178.118 178.118 178.698 -0.580 RESID 182 (L): CA 56.586 56.586 57.193 -0.607 RESID 182 (L): CB 41.092 41.092 41.357 -0.265 RESID 182 (L): H 8.324 8.324 7.857 0.467 RESID 183 (T): N 107.179 107.179 110.156 -2.977 RESID 183 (T): HA 4.397 4.397 4.361 0.036 RESID 183 (T): C 175.103 175.103 175.564 -0.461 RESID 183 (T): CA 61.290 61.290 62.071 -0.781 RESID 183 (T): CB 71.039 71.039 70.924 0.115 RESID 183 (T): H 7.582 7.582 7.579 0.003 RESID 184 (G): N 112.846 112.846 112.562 0.284 RESID 184 (G): C 172.192 172.192 172.907 -0.715 RESID 184 (G): CA 45.794 45.794 45.284 0.510 RESID 184 (G): H 8.382 8.382 8.535 -0.153 RESID 185 (E): N 122.081 122.081 116.620 5.461 RESID 185 (E): HA 4.180 4.180 4.761 -0.581 RESID 185 (E): C 174.503 174.503 174.525 -0.022 RESID 185 (E): CA 55.488 55.488 55.505 -0.017 RESID 185 (E): CB 31.102 31.102 32.393 -1.291 RESID 185 (E): H 7.937 7.937 7.581 0.356 RESID 186 (L): N 122.997 122.997 119.043 3.954 RESID 186 (L): HA 4.271 4.271 4.846 -0.575 RESID 186 (L): C 175.746 175.746 176.273 -0.527 RESID 186 (L): CA 56.077 56.077 54.230 1.847 RESID 186 (L): CB 41.827 41.827 43.084 -1.257 RESID 186 (L): H 8.615 8.615 8.249 0.366 RESID 187 (F): N 127.401 127.401 118.511 8.890 RESID 187 (F): HA 4.390 4.390 4.635 -0.245 RESID 187 (F): C 173.366 173.366 175.168 -1.802 RESID 187 (F): CA 57.746 57.746 57.546 0.200 RESID 187 (F): CB 40.835 40.835 39.783 1.052 RESID 187 (F): H 8.798 8.798 8.506 0.292 RESID 188 (R): N 127.470 127.470 122.762 4.708 RESID 188 (R): HA 4.174 4.174 4.328 -0.154 RESID 188 (R): C 173.290 173.290 175.411 -2.121 RESID 188 (R): CA 55.338 55.338 57.021 -1.683 RESID 188 (R): CB 31.080 31.080 30.735 0.345 RESID 188 (R): H 8.019 8.019 7.817 0.202 RESID 189 (Q): N 124.578 124.578 123.364 1.214 RESID 189 (Q): HA 4.071 4.071 4.347 -0.276 RESID 189 (Q): C 173.819 173.819 174.342 -0.523 RESID 189 (Q): CA 55.784 55.784 55.638 0.146 RESID 189 (Q): CB 29.808 29.808 29.912 -0.104 RESID 189 (Q): H 8.174 8.174 8.499 -0.325 N HA C CA CB H RESID 4 (N): 1.037 0.083 -2.867 -1.625 0.332 -0.044 RESID 5 (L): 4.195 0.126 -1.466 -1.211 1.036 0.068 RESID 6 (Q): 3.366 0.163 -2.627 -1.308 0.431 -0.034 RESID 7 (R): 2.602 0.037 -1.294 -0.867 -0.299 0.166 RESID 8 (D): 2.915 -0.148 -1.505 -1.017 -0.455 0.343 RESID 9 (A): 3.454 0.201 0.064 -0.543 0.239 0.329 RESID 10 (I): 2.911 -0.211 -2.684 2.167 1.121 0.264 RESID 11 (A): 0.731 0.012 -0.379 0.108 -0.306 -0.505 RESID 12 (A): -0.053 0.112 -0.253 -0.309 -0.795 -0.123 RESID 13 (A): 1.044 -0.211 -1.838 -0.316 -0.494 0.025 RESID 14 (I): 6.168 -0.613 -1.306 0.481 0.216 -0.191 RESID 15 (D): -0.329 0.034 -1.375 0.337 -0.594 -0.872 RESID 16 (V): 2.004 -0.251 -0.439 0.315 -0.211 -0.726 RESID 17 (L): 1.099 0.475 2.816 -0.578 -1.051 0.400 RESID 18 (N): 5.848 0.095 -2.579 0.027 -0.774 0.597 RESID 19 (E): 3.715 0.163 -3.131 -1.163 -1.071 -0.895 RESID 20 (E): -4.490 -0.096 -1.127 0.281 -1.609 -0.607 RESID 21 (R): -0.356 0.092 -0.308 -0.944 1.449 -1.002 RESID 22 (V): -0.526 -0.189 -1.062 1.423 -1.175 -0.699 RESID 23 (I): -6.162 0.064 -1.402 0.255 1.402 -0.989 RESID 24 (A): -0.196 1.505 -1.073 -2.891 3.129 -0.274 RESID 25 (Y): -6.845 0.236 -3.880 -0.035 -5.602 0.047 RESID 26 (P): ----- -0.452 -2.311 0.368 -2.071 ----- RESID 27 (T): -8.083 -0.516 -2.162 -0.208 -2.050 -1.489 RESID 28 (E): -0.507 ----- -0.980 5.338 -0.589 1.502 RESID 29 (A): -0.018 0.465 0.153 0.226 1.760 1.418 RESID 30 (V): -8.816 0.470 1.686 -1.949 1.245 -0.287 RESID 31 (F): -3.989 0.005 -1.750 -0.341 -0.435 0.581 RESID 32 (G): -0.431 ----- -0.252 -1.782 ----- 1.833 RESID 33 (V): -2.043 0.035 -0.324 0.056 -0.870 -0.100 RESID 34 (G): 0.713 ----- -2.737 1.811 ----- -0.326 RESID 35 (C): -5.962 -0.082 -3.104 -1.060 1.073 -1.584 RESID 36 (D): 0.154 ----- -0.634 -0.123 2.360 0.158 RESID 37 (P): ----- 0.238 -1.226 0.488 0.286 ----- RESID 38 (D): -3.145 0.512 -0.406 -0.889 1.889 -0.578 RESID 39 (S): 3.004 0.047 -3.192 -2.061 -3.054 -0.518 RESID 40 (E): 9.751 ----- -1.364 0.521 -0.921 -0.357 RESID 41 (T): 0.436 -0.557 -0.967 0.235 0.332 -0.349 RESID 42 (A): 3.446 -0.205 -2.029 0.323 0.984 0.897 RESID 43 (V): 0.831 0.251 -0.540 0.996 -0.977 0.685 RESID 44 (M): 1.083 0.298 0.903 -2.055 -3.002 0.425 RESID 45 (R): 3.520 0.022 -0.508 0.847 -0.214 -0.659 RESID 46 (L): 5.635 -0.188 -2.211 1.855 -0.606 0.579 RESID 47 (L): 2.883 -0.048 -0.087 0.668 -1.860 1.150 RESID 48 (E): 1.672 -0.001 0.101 0.067 -0.518 0.310 RESID 49 (L): 6.704 -0.247 -1.388 0.653 0.602 0.191 RESID 50 (K): -2.883 -0.118 -2.623 -1.026 -1.089 -0.493 RESID 51 (Q): 4.687 0.589 -2.358 -0.386 -0.956 0.291 RESID 52 (R): 4.391 0.548 -2.669 -4.470 4.598 -0.249 RESID 53 (P): ----- -0.579 -0.731 -2.077 0.983 ----- RESID 54 (V): 4.947 1.114 -2.434 -2.593 0.372 0.845 RESID 55 (D): -0.479 -0.352 -1.983 -0.980 0.463 0.038 RESID 56 (K): 1.397 0.016 -1.181 2.441 -0.088 -0.284 RESID 57 (G): -1.065 ----- -3.632 -0.863 ----- -1.075 RESID 58 (L): 1.007 0.227 -2.605 -2.210 5.330 0.516 RESID 59 (I): 4.419 -0.020 -0.442 -0.131 -6.228 0.005 RESID 60 (L): -0.325 0.381 -1.758 -0.521 -0.885 0.066 RESID 61 (I): 1.864 0.235 -2.436 0.133 1.212 0.899 RESID 62 (A): -4.892 0.360 -0.984 0.374 2.153 -0.616 RESID 63 (A): -5.221 -0.657 -1.229 0.947 0.676 -0.497 RESID 64 (N): -6.738 -0.375 -2.836 0.224 -0.956 -1.374 RESID 65 (Y): 0.832 -0.509 -1.434 -0.578 0.817 0.316 RESID 66 (E): 0.538 -0.594 0.248 0.926 -0.470 -0.416 RESID 67 (Q): 1.506 -0.429 -1.195 1.503 0.412 -0.120 RESID 68 (L): -4.550 -0.363 -2.697 -0.532 1.430 -1.012 RESID 69 (K): -0.018 ----- -3.204 1.143 -1.682 -0.751 RESID 70 (P): ----- -0.436 -0.667 1.737 -1.192 ----- RESID 71 (Y): -6.170 -0.497 -0.343 -0.774 0.434 0.367 RESID 72 (I): -5.134 0.625 -2.753 -0.228 0.560 -0.039 RESID 73 (D): -1.850 0.427 -2.695 -3.100 -0.622 -0.255 RESID 74 (D): 2.420 0.148 2.596 -2.141 1.524 -0.541 RESID 75 (T): -0.064 -0.408 -1.064 1.415 0.229 1.137 RESID 76 (M): 0.889 -0.127 -1.033 0.237 -4.421 0.954 RESID 77 (L): -0.027 0.245 1.183 -0.288 0.205 -0.370 RESID 78 (T): -2.419 -0.049 -0.227 -0.207 -0.070 1.260 RESID 79 (D): -1.557 -0.143 -0.569 0.611 -1.054 0.081 RESID 80 (V): 1.405 -0.059 -0.130 -0.196 0.227 0.433 RESID 81 (Q): 3.397 -0.167 -0.046 -0.132 0.657 -0.414 RESID 82 (R): 1.398 -0.551 -3.046 1.931 0.877 0.674 RESID 83 (E): 0.171 0.041 -0.893 -0.280 -0.391 -0.176 RESID 84 (T): 1.112 -0.281 -2.247 -0.927 -0.069 -0.570 RESID 85 (I): 2.577 -1.040 -0.904 -0.733 -0.062 -1.195 RESID 86 (F): -2.792 -0.235 0.637 -1.010 -3.082 -0.086 RESID 87 (S): 1.361 0.053 -0.364 0.429 -0.810 -0.542 RESID 88 (R): -0.386 0.443 -1.252 0.557 0.781 -0.090 RESID 89 (W): -1.722 0.983 -0.974 -4.414 6.473 -0.374 RESID 90 (P): ----- 0.072 -1.367 -2.671 1.464 ----- RESID 91 (G): 8.168 ----- -2.103 1.659 ----- 1.555 RESID 92 (P): ----- -0.040 -2.195 -0.687 -3.437 ----- RESID 93 (V): 7.792 0.052 -2.190 1.737 -0.110 1.433 RESID 94 (T): 4.829 0.377 -1.373 -1.791 0.052 0.517 RESID 95 (F): 0.453 0.649 -0.640 0.032 1.696 1.610 RESID 96 (V): 0.594 0.136 -0.316 -0.172 0.769 0.480 RESID 97 (F): 4.221 -0.061 -2.811 -0.376 1.443 0.657 RESID 98 (P): ----- -0.895 -3.227 1.180 1.882 ----- RESID 99 (A): -1.535 1.110 -2.161 -2.737 1.621 0.456 RESID 100 (P): ----- ----- 0.161 -1.137 0.696 ----- RESID 101 (A): 1.302 -0.502 -1.454 2.104 -0.904 0.779 RESID 102 (T): 23.271 -0.308 0.214 -2.515 -0.534 -1.072 RESID 103 (T): 13.305 -0.177 -2.549 0.005 0.250 0.056 RESID 104 (P): ----- ----- 0.949 0.402 -1.224 ----- RESID 105 (R): 9.197 0.448 1.940 -0.550 -0.038 1.248 RESID 106 (W): -6.252 -0.160 -2.352 0.053 -3.114 -0.697 RESID 107 (L): 4.764 0.020 -1.460 -3.714 4.790 -0.431 RESID 108 (T): -2.943 -0.454 3.351 0.963 -2.686 -0.330 RESID 109 (G): 3.549 ----- 0.913 -0.308 ----- -0.451 RESID 110 (R): 6.418 -0.089 -1.229 0.513 -1.883 0.824 RESID 111 (F): 3.906 -0.002 -2.641 -0.351 0.981 -0.657 RESID 112 (D): 2.358 0.246 -0.546 -0.637 -0.260 0.001 RESID 113 (S): -1.166 -0.047 -2.393 -0.811 0.938 -0.641 RESID 114 (L): -0.684 -0.162 -3.387 0.452 2.191 0.551 RESID 115 (A): 7.154 0.285 -1.845 -1.051 1.036 -0.132 RESID 116 (V): -10.093 0.778 -0.255 -1.257 -0.634 1.142 RESID 117 (R): 0.648 0.101 -1.929 2.555 4.205 0.054 RESID 118 (V): ----- -1.399 -2.498 -0.110 -3.659 ----- RESID 119 (T): -1.055 -0.180 -2.676 -1.075 -0.831 -1.362 RESID 120 (D): -5.784 -0.502 1.361 -1.860 0.512 -0.192 RESID 121 (H): 7.983 ----- 0.229 0.433 0.915 0.169 RESID 122 (P): ----- -0.828 -4.358 3.417 -0.592 ----- RESID 123 (L): 3.665 0.098 -1.024 1.387 0.437 0.475 RESID 124 (V): 3.476 -0.534 -0.969 0.903 0.119 -0.321 RESID 125 (V): 2.496 -0.494 -1.478 0.947 1.604 1.109 RESID 126 (A): -0.094 0.052 -0.403 0.193 -0.046 -0.797 RESID 127 (L): 4.320 -0.211 -2.357 1.011 1.349 0.873 RESID 128 (C): 0.904 -0.132 0.552 1.602 -1.000 0.131 RESID 129 (Q): 1.689 -0.239 -1.153 0.877 0.669 -0.041 RESID 130 (A): 0.312 -0.033 -1.673 0.034 0.634 0.044 RESID 131 (Y): 1.002 0.213 -1.633 -2.004 0.460 1.082 RESID 132 (G): 0.575 ----- -2.508 -0.410 ----- -0.143 RESID 133 (K): 2.200 -0.183 -4.777 1.226 -1.743 -0.037 RESID 134 (P): ----- 0.434 -4.105 -1.481 1.515 ----- RESID 135 (L): -6.473 -0.214 1.934 -0.574 -0.577 -0.259 RESID 136 (V): -1.583 0.337 0.163 0.788 0.268 -0.789 RESID 137 (S): 1.282 -0.100 -1.640 2.323 1.913 0.356 RESID 138 (T): 2.124 0.060 -2.534 -0.528 -2.225 -0.656 RESID 139 (S): ----- -0.279 -0.463 1.535 -0.203 ----- RESID 140 (A): -0.655 0.022 -4.067 -1.354 -0.469 0.143 RESID 141 (N): 1.510 0.113 -0.414 1.302 0.471 -0.441 RESID 142 (L): 3.754 -0.503 -0.650 -0.065 -3.619 -0.122 RESID 143 (S): 2.916 -0.379 -0.214 -0.420 -0.762 0.512 RESID 144 (G): 8.811 ----- -0.913 0.364 ----- 0.726 RESID 145 (L): 1.018 0.018 -2.028 0.185 -2.433 0.243 RESID 147 (P): ----- ----- -1.648 0.552 -0.181 ----- RESID 148 (C): 0.226 0.231 -1.383 0.285 5.186 -0.343 RESID 149 (R): 0.736 0.511 -1.551 -0.660 2.050 1.206 RESID 150 (T): 1.939 1.182 -1.671 -0.294 1.284 0.240 RESID 151 (V): 4.599 ----- -1.078 0.706 0.415 -0.066 RESID 152 (D): 0.924 -0.067 -0.074 0.104 -0.048 0.139 RESID 153 (E): 1.268 -0.009 -0.709 0.358 -0.069 -0.467 RESID 154 (V): 2.064 0.112 -1.158 0.526 -0.852 -0.160 RESID 155 (R): 0.479 -0.622 -0.877 0.330 -0.231 0.466 RESID 156 (A): 0.701 -0.069 -1.533 0.218 -0.255 -0.441 RESID 157 (Q): 0.300 -0.133 -1.423 1.391 0.959 -0.794 RESID 158 (F): -2.358 -0.744 -1.221 0.175 -1.953 0.814 RESID 159 (G): 4.427 ----- -1.359 -0.363 ----- -0.304 RESID 160 (A): 0.794 -0.378 -1.151 0.594 -0.569 0.826 RESID 161 (A): 2.480 0.468 0.016 -1.518 0.802 -0.062 RESID 162 (F): 13.718 -0.265 -1.697 -1.397 1.348 -0.375 RESID 163 (P): ----- -0.223 -1.987 -0.231 1.128 ----- RESID 164 (V): 11.832 0.508 -1.034 -0.806 -0.206 0.503 RESID 165 (V): 13.897 -0.110 -2.503 0.059 1.864 0.492 RESID 166 (P): ----- -0.196 -2.645 -1.372 -0.111 ----- RESID 167 (G): -3.306 ----- -2.343 -0.815 ----- -1.089 RESID 168 (E): 0.664 0.187 1.730 -1.375 0.488 0.110 RESID 169 (T): -3.717 -0.109 -0.702 -0.382 -0.488 0.312 RESID 170 (G): -3.742 ----- -0.303 1.068 ----- -0.179 RESID 171 (G): -0.414 ----- -1.206 0.833 ----- 0.553 RESID 172 (R): 2.869 -0.004 -0.790 -1.442 0.530 -0.630 RESID 173 (L): 4.421 -0.409 -0.866 1.834 -0.012 0.994 RESID 174 (N): 2.140 0.451 -2.026 -1.835 1.791 -0.564 RESID 175 (P): ----- 0.530 -1.488 -0.735 -0.204 ----- RESID 176 (S): 3.936 -0.346 -0.411 0.910 0.771 0.404 RESID 177 (E): 6.480 0.062 -3.137 0.069 0.435 -0.070 RESID 178 (I): 2.031 0.549 -0.826 -1.078 0.750 0.691 RESID 179 (R): -0.199 0.243 -1.097 0.194 0.868 0.455 RESID 180 (D): 2.937 -0.239 -0.584 -0.045 2.846 -0.106 RESID 181 (A): 1.753 -0.320 -2.700 0.868 0.152 0.247 RESID 182 (L): -3.545 -0.063 -0.580 -0.607 -0.265 0.467 RESID 183 (T): -2.977 0.036 -0.461 -0.781 0.115 0.003 RESID 184 (G): 0.284 ----- -0.715 0.510 ----- -0.153 RESID 185 (E): 5.461 -0.581 -0.022 -0.017 -1.291 0.356 RESID 186 (L): 3.954 -0.575 -0.527 1.847 -1.257 0.366 RESID 187 (F): 8.890 -0.245 -1.802 0.200 1.052 0.292 RESID 188 (R): 4.708 -0.154 -2.121 -1.683 0.345 0.202 RESID 189 (Q): 1.214 -0.276 -0.523 0.146 -0.104 -0.325 DATA CS_STAT_INFO N RMS: 4.580 ppm Count: 168 Average Difference: -1.348 +/- 4.390 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 186 Average Difference: 0.016 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.816 ppm Count: 186 Average Difference: 1.254 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 186 Average Difference: 0.127 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.716 ppm Count: 174 Average Difference: -0.077 +/- 1.719 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 168 Average Difference: -0.040 +/- 0.660 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (N): HA 4.623 4.623 4.763 -0.140 RESID 3 (N): C 174.127 174.127 175.174 -1.047 RESID 3 (N): CA 53.199 53.199 53.809 -0.610 RESID 3 (N): CB 38.892 38.892 38.993 -0.102 RESID 4 (N): N 121.054 121.054 120.047 1.007 RESID 4 (N): HA 4.636 4.636 4.827 -0.191 RESID 4 (N): C 173.961 173.961 176.076 -2.115 RESID 4 (N): CA 54.075 54.075 52.691 1.384 RESID 4 (N): CB 38.287 38.287 38.587 -0.300 RESID 4 (N): H 8.567 8.567 8.549 0.018 RESID 5 (L): N 123.529 123.529 121.979 1.550 RESID 5 (L): HA 4.151 4.151 3.930 0.221 RESID 5 (L): C 177.157 177.157 178.357 -1.200 RESID 5 (L): CA 56.708 56.708 58.725 -2.017 RESID 5 (L): CB 41.788 41.788 41.813 -0.025 RESID 5 (L): H 8.084 8.084 7.608 0.476 RESID 6 (Q): N 122.323 122.323 117.734 4.589 RESID 6 (Q): HA 4.062 4.062 3.960 0.102 RESID 6 (Q): C 175.439 175.439 178.110 -2.671 RESID 6 (Q): CA 57.994 57.994 59.229 -1.235 RESID 6 (Q): CB 28.954 28.954 28.296 0.658 RESID 6 (Q): H 8.310 8.310 8.436 -0.126 RESID 7 (R): N 122.314 122.314 119.202 3.112 RESID 7 (R): HA 4.023 4.023 4.009 0.014 RESID 7 (R): C 177.094 177.094 178.287 -1.193 RESID 7 (R): CA 58.748 58.748 59.332 -0.584 RESID 7 (R): CB 29.783 29.783 29.760 0.023 RESID 7 (R): H 8.164 8.164 7.964 0.200 RESID 8 (D): N 122.398 122.398 119.879 2.519 RESID 8 (D): HA 4.420 4.420 4.544 -0.124 RESID 8 (D): C 176.645 176.645 178.205 -1.560 RESID 8 (D): CA 56.286 56.286 57.364 -1.078 RESID 8 (D): CB 40.228 40.228 40.594 -0.367 RESID 8 (D): H 8.330 8.330 8.289 0.041 RESID 9 (A): N 126.091 126.091 122.436 3.655 RESID 9 (A): HA 4.161 4.161 4.035 0.126 RESID 9 (A): C 179.393 179.393 179.745 -0.352 RESID 9 (A): CA 54.876 54.876 55.383 -0.506 RESID 9 (A): CB 18.839 18.839 18.748 0.091 RESID 9 (A): H 8.191 8.191 7.872 0.319 RESID 10 (I): N 121.817 121.817 119.379 2.438 RESID 10 (I): HA 3.525 3.525 3.623 -0.098 RESID 10 (I): C 175.414 175.414 177.844 -2.430 RESID 10 (I): CA 64.916 64.916 65.397 -0.481 RESID 10 (I): CB 37.411 37.411 37.872 -0.461 RESID 10 (I): H 8.177 8.177 8.021 0.156 RESID 11 (A): N 123.770 123.770 122.638 1.132 RESID 11 (A): HA 3.946 3.946 3.949 -0.003 RESID 11 (A): C 178.972 178.972 179.223 -0.251 RESID 11 (A): CA 55.432 55.432 55.239 0.193 RESID 11 (A): CB 17.861 17.861 18.124 -0.263 RESID 11 (A): H 7.906 7.906 8.581 -0.675 RESID 12 (A): N 120.766 120.766 120.971 -0.205 RESID 12 (A): HA 4.081 4.081 4.001 0.080 RESID 12 (A): C 178.989 178.989 179.318 -0.329 RESID 12 (A): CA 54.654 54.654 55.028 -0.374 RESID 12 (A): CB 17.682 17.682 18.479 -0.797 RESID 12 (A): H 7.922 7.922 8.056 -0.134 RESID 13 (A): N 123.093 123.093 121.750 1.343 RESID 13 (A): HA 3.783 3.783 4.245 -0.462 RESID 13 (A): C 177.735 177.735 179.720 -1.985 RESID 13 (A): CA 54.752 54.752 55.296 -0.544 RESID 13 (A): CB 18.359 18.359 18.586 -0.227 RESID 13 (A): H 7.793 7.793 7.891 -0.098 RESID 14 (I): N 120.835 120.835 114.722 6.113 RESID 14 (I): HA 3.094 3.094 3.633 -0.539 RESID 14 (I): C 176.036 176.036 177.412 -1.376 RESID 14 (I): CA 65.331 65.331 64.799 0.532 RESID 14 (I): CB 37.710 37.710 37.471 0.239 RESID 14 (I): H 8.101 8.101 8.150 -0.049 RESID 15 (D): N 121.557 121.557 121.963 -0.406 RESID 15 (D): HA 4.379 4.379 4.356 0.023 RESID 15 (D): C 177.414 177.414 178.835 -1.421 RESID 15 (D): CA 57.885 57.885 57.604 0.281 RESID 15 (D): CB 39.705 39.705 40.295 -0.590 RESID 15 (D): H 7.456 7.456 8.390 -0.934 RESID 16 (V): N 121.544 121.544 119.606 1.938 RESID 16 (V): HA 3.454 3.454 3.754 -0.300 RESID 16 (V): C 178.087 178.087 178.560 -0.473 RESID 16 (V): CA 66.500 66.500 66.264 0.236 RESID 16 (V): CB 31.134 31.134 31.437 -0.303 RESID 16 (V): H 7.146 7.146 7.959 -0.813 RESID 17 (L): N 123.377 123.377 122.337 1.040 RESID 17 (L): HA 4.511 4.511 4.070 0.441 RESID 17 (L): C 181.580 181.580 178.736 2.844 RESID 17 (L): CA 57.454 57.454 58.080 -0.626 RESID 17 (L): CB 40.991 40.991 42.012 -1.021 RESID 17 (L): H 8.503 8.503 8.067 0.436 RESID 18 (N): N 121.118 121.118 115.383 5.735 RESID 18 (N): HA 4.723 4.723 4.623 0.100 RESID 18 (N): C 174.689 174.689 177.381 -2.692 RESID 18 (N): CA 54.922 54.922 54.987 -0.065 RESID 18 (N): CB 38.039 38.039 38.756 -0.717 RESID 18 (N): H 8.773 8.773 8.264 0.509 RESID 19 (E): N 122.095 122.095 118.295 3.800 RESID 19 (E): HA 4.414 4.414 4.276 0.138 RESID 19 (E): C 173.511 173.511 176.618 -3.107 RESID 19 (E): CA 56.045 56.045 57.193 -1.148 RESID 19 (E): CB 29.558 29.558 30.605 -1.047 RESID 19 (E): H 7.585 7.585 8.545 -0.960 RESID 20 (E): N 112.784 112.784 117.320 -4.536 RESID 20 (E): HA 3.921 3.921 4.051 -0.130 RESID 20 (E): C 173.674 173.674 175.235 -1.561 RESID 20 (E): CA 57.588 57.588 57.339 0.249 RESID 20 (E): CB 26.401 26.401 27.572 -1.171 RESID 20 (E): H 7.981 7.981 8.550 -0.569 RESID 21 (R): N 117.844 117.844 118.400 -0.556 RESID 21 (R): HA 4.602 4.602 4.443 0.159 RESID 21 (R): C 172.958 172.958 173.155 -0.197 RESID 21 (R): CA 54.453 54.453 54.897 -0.444 RESID 21 (R): CB 33.313 33.313 31.314 1.999 RESID 21 (R): H 6.939 6.939 7.723 -0.784 RESID 22 (V): N 119.997 119.997 119.914 0.083 RESID 22 (V): HA 4.358 4.358 4.779 -0.421 RESID 22 (V): C 173.302 173.302 174.924 -1.622 RESID 22 (V): CA 61.144 61.144 60.060 1.084 RESID 22 (V): CB 33.697 33.697 34.568 -0.871 RESID 22 (V): H 7.306 7.306 8.091 -0.785 RESID 23 (I): N 116.971 116.971 123.531 -6.560 RESID 23 (I): HA 4.782 4.782 4.669 0.113 RESID 23 (I): C 172.762 172.762 174.368 -1.606 RESID 23 (I): CA 58.765 58.765 58.417 0.348 RESID 23 (I): CB 42.618 42.618 41.560 1.058 RESID 23 (I): H 8.115 8.115 8.826 -0.712 RESID 24 (A): N 123.094 123.094 122.986 0.108 RESID 24 (A): HA 5.851 5.851 4.334 1.517 RESID 24 (A): C 175.197 175.197 176.363 -1.166 RESID 24 (A): CA 49.902 49.902 52.731 -2.829 RESID 24 (A): CB 22.442 22.442 19.215 3.227 RESID 24 (A): H 8.439 8.439 8.666 -0.227 RESID 25 (Y): N 117.844 117.844 125.042 -7.198 RESID 25 (Y): HA 5.044 5.044 4.924 0.120 RESID 25 (Y): C 168.534 168.534 172.759 -4.225 RESID 25 (Y): CA 54.646 54.646 54.852 -0.206 RESID 25 (Y): CB 36.141 36.141 41.802 -5.661 RESID 25 (Y): H 8.491 8.491 8.703 -0.212 RESID 26 (P): HA 3.588 3.588 4.336 -0.748 RESID 26 (P): C 172.404 172.404 175.041 -2.637 RESID 26 (P): CA 62.435 62.435 62.446 -0.011 RESID 26 (P): CB 30.815 30.815 32.870 -2.055 RESID 27 (T): N 106.959 106.959 116.101 -9.142 RESID 27 (T): HA 3.892 3.892 4.343 -0.451 RESID 27 (T): C 172.016 172.016 175.298 -3.282 RESID 27 (T): CA 60.004 60.004 60.959 -0.955 RESID 27 (T): CB 69.546 69.546 71.574 -2.028 RESID 27 (T): H 6.124 6.124 7.886 -1.762 RESID 28 (E): N 122.315 122.315 127.459 -5.144 RESID 28 (E): C 174.617 174.617 175.279 -0.662 RESID 28 (E): CA 62.740 62.740 56.756 5.984 RESID 28 (E): CB 28.441 28.441 27.918 0.523 RESID 28 (E): H 10.237 10.237 8.996 1.241 RESID 29 (A): N 119.826 119.826 118.568 1.258 RESID 29 (A): HA 4.820 4.820 4.449 0.371 RESID 29 (A): C 175.465 175.465 175.358 0.107 RESID 29 (A): CA 52.585 52.585 52.698 -0.113 RESID 29 (A): CB 22.223 22.223 20.243 1.980 RESID 29 (A): H 8.934 8.934 7.531 1.403 RESID 30 (V): N 109.492 109.492 120.004 -10.512 RESID 30 (V): HA 4.793 4.793 4.322 0.471 RESID 30 (V): C 175.765 175.765 174.150 1.615 RESID 30 (V): CA 58.590 58.590 60.104 -1.514 RESID 30 (V): CB 35.927 35.927 34.083 1.844 RESID 30 (V): H 7.409 7.409 7.792 -0.383 RESID 31 (F): N 124.493 124.493 125.063 -0.570 RESID 31 (F): HA 4.250 4.250 4.359 -0.109 RESID 31 (F): C 173.267 173.267 174.982 -1.715 RESID 31 (F): CA 59.713 59.713 58.536 1.177 RESID 31 (F): CB 39.198 39.198 38.913 0.285 RESID 31 (F): H 9.269 9.269 8.571 0.698 RESID 32 (G): N 111.549 111.549 108.060 3.489 RESID 32 (G): C 171.892 171.892 172.426 -0.534 RESID 32 (G): CA 42.889 42.889 45.165 -2.276 RESID 32 (G): H 9.239 9.239 7.885 1.354 RESID 33 (V): N 112.436 112.436 113.799 -1.363 RESID 33 (V): HA 5.368 5.368 5.437 -0.069 RESID 33 (V): C 173.984 173.984 174.141 -0.157 RESID 33 (V): CA 58.888 58.888 58.722 0.166 RESID 33 (V): CB 34.559 34.559 35.464 -0.905 RESID 33 (V): H 8.642 8.642 8.872 -0.230 RESID 34 (G): N 106.139 106.139 105.454 0.685 RESID 34 (G): C 169.405 169.405 171.965 -2.560 RESID 34 (G): CA 46.446 46.446 44.630 1.815 RESID 34 (G): H 8.770 8.770 8.908 -0.138 RESID 35 (C): N 111.171 111.171 116.896 -5.725 RESID 35 (C): HA 4.732 4.732 4.812 -0.080 RESID 35 (C): C 169.522 169.522 172.675 -3.153 RESID 35 (C): CA 55.449 55.449 56.280 -0.831 RESID 35 (C): CB 31.276 31.276 30.882 0.394 RESID 35 (C): H 6.970 6.970 8.505 -1.535 RESID 36 (D): N 122.294 122.294 120.891 1.403 RESID 36 (D): C 173.912 173.912 175.673 -1.761 RESID 36 (D): CA 51.711 51.711 50.810 0.901 RESID 36 (D): CB 42.608 42.608 41.090 1.518 RESID 36 (D): H 8.649 8.649 8.691 -0.042 RESID 37 (P): HA 4.448 4.448 4.092 0.356 RESID 37 (P): C 175.124 175.124 177.204 -2.080 RESID 37 (P): CA 64.167 64.167 65.013 -0.846 RESID 37 (P): CB 32.747 32.747 31.817 0.930 RESID 38 (D): N 115.438 115.438 120.212 -4.774 RESID 38 (D): HA 4.875 4.875 4.787 0.088 RESID 38 (D): C 174.513 174.513 175.264 -0.751 RESID 38 (D): CA 54.803 54.803 54.155 0.648 RESID 38 (D): CB 41.797 41.797 39.360 2.437 RESID 38 (D): H 8.264 8.264 8.411 -0.147 RESID 39 (S): N 116.126 116.126 116.133 -0.007 RESID 39 (S): HA 4.644 4.644 4.723 -0.079 RESID 39 (S): C 171.643 171.643 174.322 -2.679 RESID 39 (S): CA 55.128 55.128 57.739 -2.611 RESID 39 (S): CB 62.124 62.124 66.358 -4.234 RESID 39 (S): H 7.183 7.183 8.061 -0.878 RESID 40 (E): N 133.762 133.762 125.868 7.894 RESID 40 (E): C 176.461 176.461 178.003 -1.542 RESID 40 (E): CA 59.315 59.315 59.247 0.068 RESID 40 (E): CB 28.593 28.593 29.170 -0.577 RESID 40 (E): H 8.418 8.418 8.880 -0.462 RESID 41 (T): N 115.160 115.160 114.588 0.572 RESID 41 (T): HA 3.485 3.485 3.959 -0.474 RESID 41 (T): C 174.834 174.834 175.940 -1.106 RESID 41 (T): CA 66.112 66.112 65.510 0.602 RESID 41 (T): CB 68.691 68.691 68.313 0.378 RESID 41 (T): H 7.809 7.809 7.987 -0.178 RESID 42 (A): N 127.352 127.352 123.972 3.380 RESID 42 (A): HA 3.811 3.811 4.047 -0.236 RESID 42 (A): C 177.238 177.238 179.412 -2.174 RESID 42 (A): CA 55.584 55.584 55.107 0.477 RESID 42 (A): CB 19.041 19.041 17.810 1.231 RESID 42 (A): H 8.513 8.513 8.084 0.429 RESID 43 (V): N 119.488 119.488 119.001 0.487 RESID 43 (V): HA 3.947 3.947 3.623 0.324 RESID 43 (V): C 177.114 177.114 177.499 -0.385 RESID 43 (V): CA 66.748 66.748 65.939 0.809 RESID 43 (V): CB 30.928 30.928 31.842 -0.914 RESID 43 (V): H 8.072 8.072 7.273 0.799 RESID 44 (M): N 119.188 119.188 118.214 0.974 RESID 44 (M): HA 4.343 4.343 3.945 0.398 RESID 44 (M): C 179.321 179.321 178.318 1.003 RESID 44 (M): CA 57.535 57.535 59.479 -1.944 RESID 44 (M): CB 29.601 29.601 32.337 -2.736 RESID 44 (M): H 8.632 8.632 7.793 0.839 RESID 45 (R): N 123.343 123.343 120.111 3.232 RESID 45 (R): HA 4.085 4.085 4.012 0.073 RESID 45 (R): C 178.077 178.077 178.530 -0.453 RESID 45 (R): CA 59.984 59.984 59.365 0.619 RESID 45 (R): CB 29.426 29.426 29.979 -0.553 RESID 45 (R): H 7.895 7.895 8.266 -0.371 RESID 46 (L): N 126.501 126.501 120.636 5.865 RESID 46 (L): HA 3.878 3.878 4.045 -0.167 RESID 46 (L): C 176.844 176.844 178.856 -2.012 RESID 46 (L): CA 59.415 59.415 57.663 1.752 RESID 46 (L): CB 41.523 41.523 42.207 -0.684 RESID 46 (L): H 8.337 8.337 7.988 0.349 RESID 47 (L): N 121.230 121.230 117.532 3.698 RESID 47 (L): HA 3.872 3.872 3.979 -0.107 RESID 47 (L): C 178.703 178.703 178.583 0.120 RESID 47 (L): CA 58.419 58.419 57.313 1.106 RESID 47 (L): CB 39.694 39.694 41.743 -2.049 RESID 47 (L): H 9.058 9.058 8.208 0.850 RESID 48 (E): N 121.525 121.525 120.193 1.332 RESID 48 (E): HA 4.068 4.068 4.065 0.003 RESID 48 (E): C 178.367 178.367 178.208 0.159 RESID 48 (E): CA 59.087 59.087 59.032 0.055 RESID 48 (E): CB 29.436 29.436 29.938 -0.502 RESID 48 (E): H 8.227 8.227 7.954 0.273 RESID 49 (L): N 123.333 123.333 117.332 6.001 RESID 49 (L): HA 4.116 4.116 4.326 -0.210 RESID 49 (L): C 177.466 177.466 178.998 -1.532 RESID 49 (L): CA 57.929 57.929 57.428 0.501 RESID 49 (L): CB 42.643 42.643 42.305 0.338 RESID 49 (L): H 7.939 7.939 7.747 0.192 RESID 50 (K): N 114.639 114.639 118.268 -3.629 RESID 50 (K): HA 4.051 4.051 4.178 -0.127 RESID 50 (K): C 173.967 173.967 176.499 -2.532 RESID 50 (K): CA 55.960 55.960 56.546 -0.586 RESID 50 (K): CB 31.615 31.615 32.584 -0.969 RESID 50 (K): H 7.746 7.746 7.718 0.028 RESID 51 (Q): N 120.082 120.082 115.909 4.173 RESID 51 (Q): HA 4.579 4.579 3.952 0.627 RESID 51 (Q): C 173.267 173.267 175.503 -2.236 RESID 51 (Q): CA 56.828 56.828 56.934 -0.106 RESID 51 (Q): CB 26.439 26.439 27.093 -0.654 RESID 51 (Q): H 8.057 8.057 7.910 0.147 RESID 52 (R): N 123.269 123.269 118.235 5.034 RESID 52 (R): HA 4.951 4.951 4.400 0.551 RESID 52 (R): C 172.109 172.109 174.625 -2.516 RESID 52 (R): CA 52.358 52.358 56.819 -4.461 RESID 52 (R): CB 34.449 34.449 29.555 4.894 RESID 52 (R): H 8.146 8.146 8.358 -0.212 RESID 53 (P): HA 3.942 3.942 4.428 -0.486 RESID 53 (P): C 177.456 177.456 177.848 -0.392 RESID 53 (P): CA 62.416 62.416 64.445 -2.029 RESID 53 (P): CB 32.547 32.547 31.324 1.223 RESID 54 (V): N 125.681 125.681 119.612 6.069 RESID 54 (V): HA 4.732 4.732 3.631 1.101 RESID 54 (V): C 174.627 174.627 176.836 -2.209 RESID 54 (V): CA 63.252 63.252 65.768 -2.516 RESID 54 (V): CB 32.246 32.246 31.956 0.290 RESID 54 (V): H 8.871 8.871 7.893 0.978 RESID 55 (D): N 117.827 117.827 118.940 -1.113 RESID 55 (D): HA 4.257 4.257 4.488 -0.231 RESID 55 (D): C 176.255 176.255 178.408 -2.153 RESID 55 (D): CA 55.477 55.477 56.553 -1.076 RESID 55 (D): CB 41.176 41.176 40.768 0.408 RESID 55 (D): H 8.063 8.063 7.998 0.065 RESID 56 (K): N 119.330 119.330 118.154 1.176 RESID 56 (K): HA 4.261 4.261 4.133 0.128 RESID 56 (K): C 176.149 176.149 177.161 -1.012 RESID 56 (K): CA 59.494 59.494 57.200 2.294 RESID 56 (K): CB 32.755 32.755 32.860 -0.105 RESID 56 (K): H 7.071 7.071 7.356 -0.285 RESID 57 (G): N 107.729 107.729 108.606 -0.877 RESID 57 (G): C 170.742 170.742 174.320 -3.578 RESID 57 (G): CA 43.946 43.946 44.829 -0.883 RESID 57 (G): H 7.078 7.078 7.983 -0.905 RESID 58 (L): N 121.988 121.988 120.874 1.114 RESID 58 (L): HA 4.798 4.798 4.557 0.241 RESID 58 (L): C 173.446 173.446 175.966 -2.520 RESID 58 (L): CA 53.591 53.591 55.733 -2.142 RESID 58 (L): CB 47.742 47.742 42.440 5.302 RESID 58 (L): H 8.558 8.558 8.069 0.489 RESID 59 (I): N 121.051 121.051 116.912 4.139 RESID 59 (I): HA 4.754 4.754 4.628 0.126 RESID 59 (I): C 175.134 175.134 175.551 -0.417 RESID 59 (I): CA 59.809 59.809 60.040 -0.231 RESID 59 (I): CB 33.350 33.350 38.989 -5.639 RESID 59 (I): H 7.588 7.588 7.821 -0.233 RESID 60 (L): N 123.383 123.383 125.919 -2.536 RESID 60 (L): HA 5.149 5.149 4.679 0.470 RESID 60 (L): C 173.283 173.283 175.192 -1.909 RESID 60 (L): CA 53.068 53.068 53.667 -0.599 RESID 60 (L): CB 44.011 44.011 44.683 -0.672 RESID 60 (L): H 8.085 8.085 8.072 0.013 RESID 61 (I): N 124.485 124.485 122.572 1.913 RESID 61 (I): HA 5.325 5.325 5.197 0.128 RESID 61 (I): C 171.260 171.260 173.790 -2.530 RESID 61 (I): CA 58.623 58.623 58.575 0.049 RESID 61 (I): CB 43.049 43.049 41.815 1.234 RESID 61 (I): H 9.220 9.220 8.390 0.830 RESID 62 (A): N 125.122 125.122 130.514 -5.392 RESID 62 (A): HA 5.169 5.169 4.949 0.220 RESID 62 (A): C 174.244 174.244 175.736 -1.492 RESID 62 (A): CA 50.801 50.801 50.311 0.490 RESID 62 (A): CB 24.610 24.610 22.195 2.415 RESID 62 (A): H 8.150 8.150 8.812 -0.662 RESID 63 (A): N 118.365 118.365 123.929 -5.564 RESID 63 (A): HA 4.133 4.133 4.768 -0.635 RESID 63 (A): C 175.974 175.974 176.575 -0.601 RESID 63 (A): CA 52.642 52.642 52.104 0.538 RESID 63 (A): CB 21.447 21.447 19.955 1.492 RESID 63 (A): H 7.854 7.854 8.479 -0.625 RESID 64 (N): N 109.697 109.697 114.460 -4.763 RESID 64 (N): HA 4.410 4.410 4.778 -0.368 RESID 64 (N): C 172.472 172.472 175.140 -2.668 RESID 64 (N): CA 52.031 52.031 52.127 -0.096 RESID 64 (N): CB 39.882 39.882 40.784 -0.902 RESID 64 (N): H 7.219 7.219 7.979 -0.760 RESID 65 (Y): N 122.161 122.161 121.645 0.516 RESID 65 (Y): HA 3.796 3.796 4.325 -0.529 RESID 65 (Y): C 175.528 175.528 177.018 -1.490 RESID 65 (Y): CA 60.665 60.665 61.328 -0.662 RESID 65 (Y): CB 39.017 39.017 38.311 0.706 RESID 65 (Y): H 9.144 9.144 8.888 0.256 RESID 66 (E): N 119.993 119.993 119.525 0.468 RESID 66 (E): HA 3.550 3.550 4.137 -0.587 RESID 66 (E): C 177.870 177.870 177.670 0.200 RESID 66 (E): CA 60.267 60.267 59.397 0.870 RESID 66 (E): CB 28.180 28.180 28.667 -0.487 RESID 66 (E): H 8.524 8.524 8.960 -0.436 RESID 67 (Q): N 116.225 116.225 114.511 1.714 RESID 67 (Q): HA 3.968 3.968 4.373 -0.405 RESID 67 (Q): C 175.787 175.787 176.959 -1.172 RESID 67 (Q): CA 58.235 58.235 56.873 1.362 RESID 67 (Q): CB 29.709 29.709 29.400 0.309 RESID 67 (Q): H 7.584 7.584 7.700 -0.116 RESID 68 (L): N 116.389 116.389 120.156 -3.767 RESID 68 (L): HA 4.039 4.039 4.523 -0.484 RESID 68 (L): C 175.857 175.857 178.176 -2.319 RESID 68 (L): CA 55.366 55.366 55.635 -0.269 RESID 68 (L): CB 43.215 43.215 41.795 1.420 RESID 68 (L): H 7.078 7.078 7.956 -0.878 RESID 69 (K): N 120.060 120.060 120.775 -0.715 RESID 69 (K): C 172.917 172.917 175.752 -2.835 RESID 69 (K): CA 60.864 60.864 59.139 1.725 RESID 69 (K): CB 30.362 30.362 31.921 -1.558 RESID 69 (K): H 7.033 7.033 7.944 -0.911 RESID 70 (P): HA 4.057 4.057 4.496 -0.439 RESID 70 (P): C 175.731 175.731 176.097 -0.366 RESID 70 (P): CA 64.923 64.923 63.403 1.520 RESID 70 (P): CB 31.155 31.155 32.320 -1.165 RESID 71 (Y): N 113.647 113.647 120.215 -6.568 RESID 71 (Y): HA 3.981 3.981 4.476 -0.495 RESID 71 (Y): C 173.808 173.808 174.004 -0.196 RESID 71 (Y): CA 58.761 58.761 58.878 -0.117 RESID 71 (Y): CB 39.992 39.992 39.339 0.653 RESID 71 (Y): H 7.980 7.980 7.645 0.335 RESID 72 (I): N 111.832 111.832 115.502 -3.670 RESID 72 (I): HA 4.841 4.841 4.043 0.798 RESID 72 (I): C 171.643 171.643 175.303 -3.660 RESID 72 (I): CA 59.436 59.436 59.573 -0.137 RESID 72 (I): CB 42.196 42.196 41.188 1.008 RESID 72 (I): H 7.229 7.229 7.237 -0.008 RESID 73 (D): N 120.903 120.903 120.802 0.101 RESID 73 (D): HA 4.941 4.941 4.383 0.558 RESID 73 (D): C 173.021 173.021 176.232 -3.211 RESID 73 (D): CA 52.141 52.141 55.922 -3.781 RESID 73 (D): CB 41.300 41.300 40.986 0.314 RESID 73 (D): H 8.401 8.401 8.810 -0.409 RESID 74 (D): N 123.004 123.004 114.750 8.254 RESID 74 (D): HA 4.879 4.879 4.329 0.550 RESID 74 (D): C 178.709 178.709 176.038 2.671 RESID 74 (D): CA 52.365 52.365 55.158 -2.793 RESID 74 (D): CB 41.747 41.747 40.100 1.647 RESID 74 (D): H 8.182 8.182 8.358 -0.176 RESID 75 (T): N 113.964 113.964 111.504 2.460 RESID 75 (T): HA 3.906 3.906 4.279 -0.373 RESID 75 (T): C 174.512 174.512 175.562 -1.050 RESID 75 (T): CA 65.218 65.218 63.641 1.577 RESID 75 (T): CB 69.754 69.754 68.708 1.046 RESID 75 (T): H 8.637 8.637 7.874 0.763 RESID 76 (M): N 120.492 120.492 118.742 1.750 RESID 76 (M): HA 4.557 4.557 4.441 0.116 RESID 76 (M): C 174.751 174.751 175.709 -0.958 RESID 76 (M): CA 56.146 56.146 55.938 0.208 RESID 76 (M): CB 29.031 29.031 31.975 -2.944 RESID 76 (M): H 8.885 8.885 7.892 0.993 RESID 77 (L): N 123.094 123.094 121.399 1.695 RESID 77 (L): HA 4.526 4.526 4.539 -0.013 RESID 77 (L): C 176.658 176.658 176.035 0.623 RESID 77 (L): CA 55.023 55.023 55.342 -0.319 RESID 77 (L): CB 42.544 42.544 42.409 0.135 RESID 77 (L): H 7.255 7.255 7.412 -0.157 RESID 78 (T): N 115.997 115.997 117.751 -1.754 RESID 78 (T): HA 4.448 4.448 4.463 -0.015 RESID 78 (T): C 174.164 174.164 174.133 0.031 RESID 78 (T): CA 60.000 60.000 59.927 0.073 RESID 78 (T): CB 71.404 71.404 71.094 0.310 RESID 78 (T): H 9.051 9.051 7.733 1.318 RESID 79 (D): N 122.460 122.460 122.522 -0.062 RESID 79 (D): HA 4.196 4.196 4.417 -0.221 RESID 79 (D): C 177.459 177.459 178.190 -0.731 RESID 79 (D): CA 58.036 58.036 57.261 0.775 RESID 79 (D): CB 39.497 39.497 40.527 -1.030 RESID 79 (D): H 8.851 8.851 8.696 0.155 RESID 80 (V): N 120.745 120.745 120.183 0.562 RESID 80 (V): HA 3.729 3.729 3.776 -0.047 RESID 80 (V): C 177.490 177.490 177.418 0.072 RESID 80 (V): CA 65.525 65.525 65.940 -0.415 RESID 80 (V): CB 31.835 31.835 31.621 0.214 RESID 80 (V): H 7.901 7.901 7.379 0.522 RESID 81 (Q): N 122.889 122.889 118.998 3.891 RESID 81 (Q): HA 3.883 3.883 4.024 -0.141 RESID 81 (Q): C 178.087 178.087 178.333 -0.246 RESID 81 (Q): CA 58.704 58.704 59.633 -0.929 RESID 81 (Q): CB 28.913 28.913 28.394 0.519 RESID 81 (Q): H 7.496 7.496 7.589 -0.093 RESID 82 (R): N 120.341 120.341 118.795 1.546 RESID 82 (R): HA 3.386 3.386 3.964 -0.578 RESID 82 (R): C 175.551 175.551 178.554 -3.003 RESID 82 (R): CA 60.338 60.338 58.169 2.169 RESID 82 (R): CB 29.903 29.903 28.936 0.967 RESID 82 (R): H 8.353 8.353 7.613 0.740 RESID 83 (E): N 119.915 119.915 119.907 0.008 RESID 83 (E): HA 4.100 4.100 4.072 0.028 RESID 83 (E): C 178.015 178.015 179.031 -1.016 RESID 83 (E): CA 59.418 59.418 59.716 -0.298 RESID 83 (E): CB 29.038 29.038 29.479 -0.441 RESID 83 (E): H 8.048 8.048 8.151 -0.103 RESID 84 (T): N 117.730 117.730 116.570 1.160 RESID 84 (T): HA 3.716 3.716 4.079 -0.363 RESID 84 (T): C 174.492 174.492 177.001 -2.509 RESID 84 (T): CA 66.232 66.232 67.390 -1.158 RESID 84 (T): CB 68.511 68.511 68.853 -0.341 RESID 84 (T): H 7.671 7.671 8.443 -0.772 RESID 85 (I): N 124.588 124.588 122.107 2.481 RESID 85 (I): HA 2.742 2.742 3.892 -1.150 RESID 85 (I): C 175.612 175.612 177.178 -1.566 RESID 85 (I): CA 63.623 63.623 64.665 -1.042 RESID 85 (I): CB 38.017 38.017 38.066 -0.049 RESID 85 (I): H 6.983 6.983 8.601 -1.618 RESID 86 (F): N 116.293 116.293 119.338 -3.045 RESID 86 (F): HA 4.204 4.204 4.355 -0.151 RESID 86 (F): C 177.062 177.062 176.914 0.148 RESID 86 (F): CA 59.315 59.315 60.626 -1.311 RESID 86 (F): CB 36.873 36.873 39.739 -2.866 RESID 86 (F): H 8.145 8.145 8.496 -0.351 RESID 87 (S): N 114.633 114.633 113.030 1.603 RESID 87 (S): HA 4.390 4.390 4.423 -0.033 RESID 87 (S): C 174.046 174.046 174.673 -0.627 RESID 87 (S): CA 60.671 60.671 59.875 0.796 RESID 87 (S): CB 63.237 63.237 64.045 -0.808 RESID 87 (S): H 7.833 7.833 8.500 -0.667 RESID 88 (R): N 121.555 121.555 121.556 -0.001 RESID 88 (R): HA 4.465 4.465 4.582 -0.117 RESID 88 (R): C 173.240 173.240 174.930 -1.690 RESID 88 (R): CA 55.084 55.084 54.878 0.206 RESID 88 (R): CB 30.441 30.441 30.122 0.319 RESID 88 (R): H 7.616 7.616 7.764 -0.148 RESID 89 (W): N 120.876 120.876 122.829 -1.953 RESID 89 (W): HA 5.433 5.433 4.349 1.084 RESID 89 (W): C 173.605 173.605 174.786 -1.181 RESID 89 (W): CA 51.065 51.065 57.813 -6.748 RESID 89 (W): CB 33.355 33.355 28.042 5.313 RESID 89 (W): H 7.608 7.608 8.286 -0.678 RESID 90 (P): HA 4.485 4.485 4.371 0.114 RESID 90 (P): C 175.311 175.311 176.344 -1.033 RESID 90 (P): CA 61.694 61.694 64.017 -2.323 RESID 90 (P): CB 34.413 34.413 33.085 1.328 RESID 91 (G): N 114.281 114.281 105.867 8.414 RESID 91 (G): C 171.114 171.114 172.555 -1.441 RESID 91 (G): CA 46.487 46.487 44.848 1.639 RESID 91 (G): H 9.473 9.473 7.934 1.539 RESID 92 (P): HA 4.527 4.527 4.451 0.076 RESID 92 (P): C 173.803 173.803 175.184 -1.381 RESID 92 (P): CA 63.037 63.037 64.042 -1.005 RESID 92 (P): CB 29.092 29.092 32.348 -3.256 RESID 93 (V): N 125.784 125.784 116.526 9.258 RESID 93 (V): HA 4.258 4.258 4.221 0.037 RESID 93 (V): C 171.889 171.889 173.963 -2.074 RESID 93 (V): CA 62.170 62.170 59.809 2.361 RESID 93 (V): CB 34.234 34.234 34.638 -0.404 RESID 93 (V): H 8.807 8.807 7.238 1.569 RESID 94 (T): N 129.210 129.210 122.604 6.606 RESID 94 (T): HA 4.978 4.978 4.458 0.520 RESID 94 (T): C 171.973 171.973 173.381 -1.408 RESID 94 (T): CA 60.880 60.880 62.776 -1.896 RESID 94 (T): CB 69.782 69.782 69.802 -0.020 RESID 94 (T): H 8.902 8.902 8.685 0.217 RESID 95 (F): N 125.763 125.763 123.515 2.248 RESID 95 (F): HA 5.570 5.570 4.939 0.631 RESID 95 (F): C 174.118 174.118 174.652 -0.534 RESID 95 (F): CA 56.558 56.558 56.511 0.047 RESID 95 (F): CB 44.415 44.415 42.886 1.528 RESID 95 (F): H 9.750 9.750 8.073 1.677 RESID 96 (V): N 122.662 122.662 121.832 0.830 RESID 96 (V): HA 4.527 4.527 4.394 0.133 RESID 96 (V): C 174.794 174.794 175.132 -0.338 RESID 96 (V): CA 62.134 62.134 62.328 -0.195 RESID 96 (V): CB 32.127 32.127 31.325 0.802 RESID 96 (V): H 8.896 8.896 8.442 0.454 RESID 97 (F): N 132.248 132.248 128.771 3.477 RESID 97 (F): HA 4.857 4.857 4.861 -0.004 RESID 97 (F): C 171.456 171.456 174.106 -2.650 RESID 97 (F): CA 55.502 55.502 55.771 -0.269 RESID 97 (F): CB 42.120 42.120 40.016 2.104 RESID 97 (F): H 9.319 9.319 8.459 0.860 RESID 98 (P): HA 3.884 3.884 4.780 -0.896 RESID 98 (P): C 172.793 172.793 175.719 -2.926 RESID 98 (P): CA 63.497 63.497 62.120 1.377 RESID 98 (P): CB 32.208 32.208 31.259 0.949 RESID 99 (A): N 126.126 126.126 128.545 -2.419 RESID 99 (A): HA 5.181 5.181 4.151 1.030 RESID 99 (A): C 173.850 173.850 176.096 -2.246 RESID 99 (A): CA 48.477 48.477 50.356 -1.879 RESID 99 (A): CB 20.123 20.123 18.796 1.327 RESID 99 (A): H 8.243 8.243 7.660 0.583 RESID 100 (P): C 175.808 175.808 176.249 -0.441 RESID 100 (P): CA 61.719 61.719 62.383 -0.664 RESID 100 (P): CB 33.022 33.022 32.488 0.534 RESID 101 (A): N 123.863 123.863 125.435 -1.572 RESID 101 (A): HA 4.009 4.009 4.054 -0.045 RESID 101 (A): C 176.502 176.502 178.658 -2.156 RESID 101 (A): CA 54.332 54.332 54.374 -0.042 RESID 101 (A): CB 18.247 18.247 18.561 -0.314 RESID 101 (A): H 8.817 8.817 8.498 0.319 RESID 102 (T): N 135.451 135.451 110.904 24.547 RESID 102 (T): HA 3.883 3.883 3.963 -0.080 RESID 102 (T): C 174.834 174.834 175.223 -0.389 RESID 102 (T): CA 61.910 61.910 63.656 -1.746 RESID 102 (T): CB 68.732 68.732 68.515 0.217 RESID 102 (T): H 6.937 6.937 8.143 -1.206 RESID 103 (T): N 125.315 125.315 115.411 9.904 RESID 103 (T): HA 4.283 4.283 4.218 0.065 RESID 103 (T): C 170.368 170.368 173.562 -3.194 RESID 103 (T): CA 62.058 62.058 60.184 1.874 RESID 103 (T): CB 68.276 68.276 69.210 -0.934 RESID 103 (T): H 7.700 7.700 7.387 0.313 RESID 104 (P): C 176.665 176.665 176.050 0.615 RESID 104 (P): CA 62.856 62.856 63.436 -0.580 RESID 104 (P): CB 30.340 30.340 31.580 -1.240 RESID 105 (R): N 123.437 123.437 114.459 8.978 RESID 105 (R): HA 4.698 4.698 4.463 0.235 RESID 105 (R): C 177.178 177.178 175.908 1.270 RESID 105 (R): CA 55.813 55.813 56.275 -0.462 RESID 105 (R): CB 30.248 30.248 31.509 -1.261 RESID 105 (R): H 8.871 8.871 7.789 1.082 RESID 106 (W): N 115.137 115.137 119.992 -4.855 RESID 106 (W): HA 4.473 4.473 4.731 -0.258 RESID 106 (W): C 173.869 173.869 177.488 -3.619 RESID 106 (W): CA 58.917 58.917 57.365 1.552 RESID 106 (W): CB 25.124 25.124 28.906 -3.782 RESID 106 (W): H 6.556 6.556 7.668 -1.112 RESID 107 (L): N 119.252 119.252 115.476 3.776 RESID 107 (L): HA 4.663 4.663 4.401 0.262 RESID 107 (L): C 175.213 175.213 177.477 -2.264 RESID 107 (L): CA 53.023 53.023 57.633 -4.610 RESID 107 (L): CB 45.941 45.941 40.517 5.424 RESID 107 (L): H 7.048 7.048 7.787 -0.739 RESID 108 (T): N 106.849 106.849 108.638 -1.789 RESID 108 (T): HA 4.240 4.240 4.707 -0.467 RESID 108 (T): C 178.353 178.353 175.436 2.917 RESID 108 (T): CA 63.325 63.325 62.067 1.258 RESID 108 (T): CB 69.149 69.149 71.427 -2.278 RESID 108 (T): H 7.240 7.240 7.451 -0.211 RESID 109 (G): N 113.488 113.488 110.011 3.477 RESID 109 (G): C 174.689 174.689 174.416 0.273 RESID 109 (G): CA 46.182 46.182 47.041 -0.859 RESID 109 (G): H 8.415 8.415 8.075 0.340 RESID 110 (R): N 124.617 124.617 120.169 4.448 RESID 110 (R): HA 4.258 4.258 4.599 -0.341 RESID 110 (R): C 173.194 173.194 176.310 -3.116 RESID 110 (R): CA 56.244 56.244 55.481 0.763 RESID 110 (R): CB 29.134 29.134 30.882 -1.748 RESID 110 (R): H 8.609 8.609 7.641 0.968 RESID 111 (F): N 122.359 122.359 120.005 2.354 RESID 111 (F): HA 4.569 4.569 4.446 0.123 RESID 111 (F): C 173.290 173.290 174.719 -1.429 RESID 111 (F): CA 57.377 57.377 59.408 -2.031 RESID 111 (F): CB 40.943 40.943 40.324 0.619 RESID 111 (F): H 7.214 7.214 8.184 -0.970 RESID 112 (D): N 123.218 123.218 115.211 8.007 RESID 112 (D): HA 5.128 5.128 4.708 0.420 RESID 112 (D): C 173.995 173.995 173.883 0.112 RESID 112 (D): CA 52.968 52.968 54.202 -1.234 RESID 112 (D): CB 39.898 39.898 40.073 -0.175 RESID 112 (D): H 8.633 8.633 8.639 -0.006 RESID 113 (S): N 113.789 113.789 114.152 -0.363 RESID 113 (S): HA 5.201 5.201 5.440 -0.239 RESID 113 (S): C 170.482 170.482 172.463 -1.981 RESID 113 (S): CA 56.655 56.655 57.533 -0.878 RESID 113 (S): CB 66.545 66.545 65.796 0.749 RESID 113 (S): H 7.334 7.334 7.645 -0.311 RESID 114 (L): N 123.585 123.585 113.209 10.376 RESID 114 (L): HA 4.607 4.607 4.886 -0.279 RESID 114 (L): C 172.006 172.006 175.169 -3.163 RESID 114 (L): CA 54.393 54.393 54.938 -0.545 RESID 114 (L): CB 47.897 47.897 45.034 2.863 RESID 114 (L): H 9.596 9.596 8.636 0.960 RESID 115 (A): N 134.098 134.098 124.370 9.728 RESID 115 (A): HA 5.040 5.040 4.620 0.420 RESID 115 (A): C 174.244 174.244 176.257 -2.013 RESID 115 (A): CA 50.771 50.771 52.148 -1.377 RESID 115 (A): CB 20.440 20.440 19.206 1.234 RESID 115 (A): H 8.710 8.710 8.839 -0.129 RESID 116 (V): N 114.917 114.917 123.040 -8.123 RESID 116 (V): HA 5.804 5.804 5.013 0.791 RESID 116 (V): C 173.384 173.384 173.519 -0.135 RESID 116 (V): CA 58.466 58.466 60.196 -1.730 RESID 116 (V): CB 35.919 35.919 35.812 0.107 RESID 116 (V): H 9.200 9.200 8.372 0.828 RESID 117 (R): N 123.415 123.415 124.481 -1.066 RESID 117 (R): HA 4.957 4.957 4.847 0.110 RESID 117 (R): C 171.643 171.643 173.493 -1.850 RESID 117 (R): CA 57.332 57.332 54.845 2.487 RESID 117 (R): CB 37.434 37.434 35.041 2.393 RESID 117 (R): H 8.914 8.914 8.957 -0.043 RESID 118 (V): HA 3.768 3.768 5.227 -1.459 RESID 118 (V): C 172.451 172.451 174.666 -2.215 RESID 118 (V): CA 60.850 60.850 60.927 -0.077 RESID 118 (V): CB 30.634 30.634 34.049 -3.415 RESID 119 (T): N 119.817 119.817 121.542 -1.725 RESID 119 (T): HA 4.445 4.445 4.667 -0.222 RESID 119 (T): C 169.695 169.695 172.429 -2.734 RESID 119 (T): CA 60.303 60.303 60.881 -0.578 RESID 119 (T): CB 69.547 69.547 70.354 -0.807 RESID 119 (T): H 7.220 7.220 8.217 -0.997 RESID 120 (D): N 123.103 123.103 129.248 -6.145 RESID 120 (D): HA 4.430 4.430 4.956 -0.526 RESID 120 (D): C 176.222 176.222 174.909 1.313 RESID 120 (D): CA 51.852 51.852 53.968 -2.116 RESID 120 (D): CB 41.222 41.222 40.835 0.387 RESID 120 (D): H 8.543 8.543 8.738 -0.195 RESID 121 (H): N 130.229 130.229 121.894 8.335 RESID 121 (H): C 173.663 173.663 173.336 0.327 RESID 121 (H): CA 56.695 56.695 56.322 0.373 RESID 121 (H): CB 31.574 31.574 30.379 1.195 RESID 121 (H): H 8.748 8.748 8.584 0.164 RESID 122 (P): HA 3.819 3.819 4.466 -0.647 RESID 122 (P): C 173.058 173.058 177.392 -4.334 RESID 122 (P): CA 65.226 65.226 61.564 3.662 RESID 122 (P): CB 32.133 32.133 32.954 -0.821 RESID 123 (L): N 123.630 123.630 120.217 3.413 RESID 123 (L): HA 4.275 4.275 4.206 0.069 RESID 123 (L): C 176.924 176.924 178.294 -1.370 RESID 123 (L): CA 57.006 57.006 55.642 1.364 RESID 123 (L): CB 42.237 42.237 41.808 0.429 RESID 123 (L): H 8.740 8.740 8.445 0.295 RESID 124 (V): N 121.948 121.948 118.547 3.401 RESID 124 (V): HA 3.185 3.185 3.698 -0.513 RESID 124 (V): C 176.687 176.687 177.285 -0.598 RESID 124 (V): CA 66.715 66.715 66.164 0.551 RESID 124 (V): CB 31.223 31.223 31.316 -0.093 RESID 124 (V): H 7.485 7.485 7.824 -0.339 RESID 125 (V): N 120.958 120.958 117.838 3.120 RESID 125 (V): HA 3.130 3.130 3.584 -0.454 RESID 125 (V): C 175.870 175.870 177.529 -1.659 RESID 125 (V): CA 67.653 67.653 66.707 0.946 RESID 125 (V): CB 31.800 31.800 30.868 0.932 RESID 125 (V): H 8.539 8.539 7.332 1.207 RESID 126 (A): N 121.912 121.912 122.535 -0.623 RESID 126 (A): HA 3.986 3.986 3.937 0.049 RESID 126 (A): C 179.476 179.476 179.817 -0.341 RESID 126 (A): CA 55.299 55.299 55.024 0.275 RESID 126 (A): CB 18.011 18.011 18.157 -0.146 RESID 126 (A): H 7.445 7.445 8.214 -0.769 RESID 127 (L): N 123.493 123.493 119.259 4.234 RESID 127 (L): HA 3.956 3.956 4.223 -0.267 RESID 127 (L): C 176.544 176.544 178.680 -2.136 RESID 127 (L): CA 58.538 58.538 57.534 1.004 RESID 127 (L): CB 42.361 42.361 41.915 0.446 RESID 127 (L): H 8.669 8.669 7.833 0.836 RESID 128 (C): N 118.765 118.765 118.501 0.264 RESID 128 (C): HA 4.196 4.196 4.419 -0.223 RESID 128 (C): C 177.798 177.798 177.282 0.516 RESID 128 (C): CA 65.208 65.208 62.272 2.936 RESID 128 (C): CB 26.945 26.945 26.782 0.163 RESID 128 (C): H 9.001 9.001 8.884 0.117 RESID 129 (Q): N 122.609 122.609 120.882 1.727 RESID 129 (Q): HA 3.804 3.804 3.991 -0.187 RESID 129 (Q): C 176.678 176.678 178.158 -1.480 RESID 129 (Q): CA 59.381 59.381 58.697 0.684 RESID 129 (Q): CB 28.109 28.109 27.403 0.706 RESID 129 (Q): H 8.853 8.853 8.959 -0.106 RESID 130 (A): N 122.827 122.827 122.554 0.273 RESID 130 (A): HA 4.057 4.057 4.082 -0.025 RESID 130 (A): C 177.984 177.984 179.612 -1.628 RESID 130 (A): CA 54.528 54.528 54.510 0.018 RESID 130 (A): CB 18.767 18.767 18.087 0.680 RESID 130 (A): H 7.779 7.779 7.709 0.070 RESID 131 (Y): N 120.835 120.835 119.695 1.140 RESID 131 (Y): HA 4.449 4.449 4.215 0.234 RESID 131 (Y): C 175.445 175.445 177.277 -1.832 RESID 131 (Y): CA 57.732 57.732 60.338 -2.606 RESID 131 (Y): CB 39.526 39.526 39.281 0.245 RESID 131 (Y): H 8.961 8.961 7.824 1.137 RESID 132 (G): N 105.241 105.241 104.172 1.069 RESID 132 (G): C 171.502 171.502 174.087 -2.585 RESID 132 (G): CA 44.783 44.783 45.157 -0.374 RESID 132 (G): H 8.031 8.031 8.258 -0.227 RESID 133 (K): N 120.840 120.840 118.933 1.907 RESID 133 (K): HA 4.594 4.594 4.772 -0.178 RESID 133 (K): C 169.249 169.249 173.905 -4.656 RESID 133 (K): CA 54.472 54.472 53.062 1.410 RESID 133 (K): CB 33.454 33.454 35.087 -1.633 RESID 133 (K): H 7.577 7.577 7.670 -0.093 RESID 134 (P): HA 4.733 4.733 4.289 0.444 RESID 134 (P): C 171.449 171.449 175.489 -4.040 RESID 134 (P): CA 62.111 62.111 63.450 -1.339 RESID 134 (P): CB 33.825 33.825 32.248 1.577 RESID 135 (L): N 113.273 113.273 119.739 -6.466 RESID 135 (L): HA 4.799 4.799 5.071 -0.272 RESID 135 (L): C 177.456 177.456 175.747 1.709 RESID 135 (L): CA 52.729 52.729 53.251 -0.522 RESID 135 (L): CB 45.694 45.694 46.221 -0.527 RESID 135 (L): H 8.047 8.047 8.251 -0.204 RESID 136 (V): N 121.108 121.108 122.980 -1.872 RESID 136 (V): HA 4.373 4.373 4.071 0.302 RESID 136 (V): C 174.541 174.541 174.525 0.016 RESID 136 (V): CA 63.623 63.623 62.532 1.091 RESID 136 (V): CB 32.755 32.755 32.531 0.224 RESID 136 (V): H 7.445 7.445 8.707 -1.262 RESID 137 (S): N 122.661 122.661 121.443 1.218 RESID 137 (S): HA 4.884 4.884 4.793 0.091 RESID 137 (S): C 172.078 172.078 173.952 -1.874 RESID 137 (S): CA 58.578 58.578 56.579 1.999 RESID 137 (S): CB 66.225 66.225 64.321 1.904 RESID 137 (S): H 8.949 8.949 8.405 0.544 RESID 138 (T): N 123.977 123.977 120.580 3.397 RESID 138 (T): HA 4.732 4.732 4.559 0.173 RESID 138 (T): C 171.239 171.239 173.042 -1.803 RESID 138 (T): CA 59.571 59.571 60.548 -0.977 RESID 138 (T): CB 69.570 69.570 71.716 -2.146 RESID 138 (T): H 8.361 8.361 8.880 -0.519 RESID 139 (S): HA 4.097 4.097 4.336 -0.239 RESID 139 (S): C 174.145 174.145 174.976 -0.831 RESID 139 (S): CA 60.310 60.310 58.297 2.013 RESID 139 (S): CB 63.580 63.580 64.256 -0.676 RESID 140 (A): N 127.002 127.002 127.839 -0.837 RESID 140 (A): HA 4.292 4.292 4.198 0.094 RESID 140 (A): C 171.873 171.873 177.994 -6.121 RESID 140 (A): CA 51.170 51.170 53.865 -2.695 RESID 140 (A): CB 17.031 17.031 19.323 -2.292 RESID 140 (A): H 8.890 8.890 8.874 0.016 RESID 141 (N): N 122.123 122.123 116.926 5.197 RESID 141 (N): HA 4.977 4.977 4.596 0.381 RESID 141 (N): C 173.216 173.216 175.074 -1.858 RESID 141 (N): CA 53.779 53.779 53.143 0.636 RESID 141 (N): CB 40.556 40.556 38.753 1.803 RESID 141 (N): H 7.493 7.493 7.745 -0.252 RESID 142 (L): N 123.208 123.208 119.888 3.320 RESID 142 (L): HA 4.275 4.275 4.632 -0.357 RESID 142 (L): C 176.482 176.482 177.871 -1.389 RESID 142 (L): CA 53.429 53.429 54.018 -0.589 RESID 142 (L): CB 41.651 41.651 45.895 -4.244 RESID 142 (L): H 8.213 8.213 7.787 0.426 RESID 143 (S): N 117.319 117.319 116.585 0.734 RESID 143 (S): HA 3.992 3.992 4.388 -0.396 RESID 143 (S): C 175.186 175.186 174.903 0.283 RESID 143 (S): CA 60.151 60.151 61.130 -0.980 RESID 143 (S): CB 62.682 62.682 63.339 -0.657 RESID 143 (S): H 8.935 8.935 8.576 0.359 RESID 144 (G): N 116.524 116.524 108.073 8.451 RESID 144 (G): C 172.244 172.244 172.496 -0.252 RESID 144 (G): CA 45.389 45.389 45.117 0.272 RESID 144 (G): H 8.898 8.898 8.209 0.689 RESID 145 (L): N 124.304 124.304 122.885 1.419 RESID 145 (L): HA 4.782 4.782 4.770 0.012 RESID 145 (L): C 172.917 172.917 174.194 -1.277 RESID 145 (L): CA 52.557 52.557 52.780 -0.223 RESID 145 (L): CB 40.319 40.319 45.072 -4.753 RESID 145 (L): H 7.930 7.930 7.632 0.298 RESID 147 (P): C 175.700 175.700 175.755 -0.055 RESID 147 (P): CA 62.617 62.617 63.124 -0.507 RESID 147 (P): CB 32.576 32.576 32.897 -0.321 RESID 148 (C): N 122.919 122.919 115.672 7.247 RESID 148 (C): HA 4.473 4.473 4.622 -0.149 RESID 148 (C): C 174.213 174.213 174.863 -0.650 RESID 148 (C): CA 60.338 60.338 57.523 2.816 RESID 148 (C): CB 31.176 31.176 29.730 1.446 RESID 148 (C): H 8.380 8.380 8.175 0.205 RESID 149 (R): N 123.553 123.553 119.881 3.672 RESID 149 (R): HA 4.468 4.468 2.192 2.276 RESID 149 (R): C 173.394 173.394 175.100 -1.706 RESID 149 (R): CA 57.222 57.222 57.602 -0.380 RESID 149 (R): CB 32.420 32.420 29.441 2.979 RESID 149 (R): H 9.767 9.767 8.172 1.595 RESID 150 (T): N 108.055 108.055 106.353 1.702 RESID 150 (T): HA 4.905 4.905 4.520 0.385 RESID 150 (T): C 172.896 172.896 175.181 -2.285 RESID 150 (T): CA 58.419 58.419 60.020 -1.601 RESID 150 (T): CB 73.440 73.440 71.638 1.802 RESID 150 (T): H 7.056 7.056 7.086 -0.030 RESID 151 (V): N 122.603 122.603 118.157 4.446 RESID 151 (V): C 175.607 175.607 176.798 -1.191 RESID 151 (V): CA 66.251 66.251 65.823 0.428 RESID 151 (V): CB 31.676 31.676 31.258 0.418 RESID 151 (V): H 8.697 8.697 8.862 -0.165 RESID 152 (D): N 120.304 120.304 118.850 1.454 RESID 152 (D): HA 4.208 4.208 4.304 -0.096 RESID 152 (D): C 178.056 178.056 178.026 0.030 RESID 152 (D): CA 57.609 57.609 57.282 0.327 RESID 152 (D): CB 40.096 40.096 40.092 0.004 RESID 152 (D): H 8.060 8.060 8.113 -0.053 RESID 153 (E): N 122.287 122.287 121.200 1.087 RESID 153 (E): HA 3.974 3.974 4.058 -0.084 RESID 153 (E): C 177.497 177.497 178.082 -0.585 RESID 153 (E): CA 59.610 59.610 58.797 0.813 RESID 153 (E): CB 29.286 29.286 29.559 -0.273 RESID 153 (E): H 7.752 7.752 8.151 -0.399 RESID 154 (V): N 121.854 121.854 120.533 1.321 RESID 154 (V): HA 3.917 3.917 3.689 0.228 RESID 154 (V): C 176.989 176.989 177.871 -0.882 RESID 154 (V): CA 66.407 66.407 65.765 0.642 RESID 154 (V): CB 30.880 30.880 31.643 -0.763 RESID 154 (V): H 7.534 7.534 7.737 -0.203 RESID 155 (R): N 120.258 120.258 120.003 0.255 RESID 155 (R): HA 3.806 3.806 4.304 -0.498 RESID 155 (R): C 177.648 177.648 178.358 -0.710 RESID 155 (R): CA 58.904 58.904 59.240 -0.336 RESID 155 (R): CB 29.825 29.825 29.827 -0.002 RESID 155 (R): H 8.180 8.180 7.912 0.268 RESID 156 (A): N 123.373 123.373 121.408 1.965 RESID 156 (A): HA 3.998 3.998 4.191 -0.193 RESID 156 (A): C 177.874 177.874 179.587 -1.713 RESID 156 (A): CA 54.785 54.785 54.059 0.727 RESID 156 (A): CB 18.125 18.125 18.351 -0.226 RESID 156 (A): H 7.762 7.762 8.157 -0.395 RESID 157 (Q): N 117.053 117.053 116.766 0.287 RESID 157 (Q): HA 3.898 3.898 4.281 -0.383 RESID 157 (Q): C 175.684 175.684 176.668 -0.984 RESID 157 (Q): CA 59.242 59.242 58.080 1.162 RESID 157 (Q): CB 30.256 30.256 29.900 0.356 RESID 157 (Q): H 7.542 7.542 8.279 -0.737 RESID 158 (F): N 115.624 115.624 116.906 -1.282 RESID 158 (F): HA 4.007 4.007 4.677 -0.670 RESID 158 (F): C 174.990 174.990 175.379 -0.389 RESID 158 (F): CA 58.835 58.835 58.559 0.276 RESID 158 (F): CB 38.720 38.720 42.011 -3.291 RESID 158 (F): H 8.819 8.819 8.417 0.402 RESID 159 (G): N 111.409 111.409 107.971 3.438 RESID 159 (G): C 173.290 173.290 174.434 -1.144 RESID 159 (G): CA 44.494 44.494 44.841 -0.347 RESID 159 (G): H 7.449 7.449 7.832 -0.383 RESID 160 (A): N 124.308 124.308 123.488 0.820 RESID 160 (A): HA 3.801 3.801 4.312 -0.511 RESID 160 (A): C 177.072 177.072 178.146 -1.074 RESID 160 (A): CA 55.117 55.117 54.530 0.587 RESID 160 (A): CB 18.583 18.583 19.202 -0.619 RESID 160 (A): H 8.404 8.404 7.704 0.700 RESID 161 (A): N 119.400 119.400 116.729 2.671 RESID 161 (A): HA 4.386 4.386 3.890 0.496 RESID 161 (A): C 176.067 176.067 175.988 0.079 RESID 161 (A): CA 51.133 51.133 52.608 -1.474 RESID 161 (A): CB 18.726 18.726 17.881 0.845 RESID 161 (A): H 8.386 8.386 8.443 -0.057 RESID 162 (F): N 127.462 127.462 113.716 13.746 RESID 162 (F): HA 4.360 4.360 4.619 -0.259 RESID 162 (F): C 172.700 172.700 174.189 -1.489 RESID 162 (F): CA 57.939 57.939 59.195 -1.256 RESID 162 (F): CB 40.230 40.230 38.785 1.445 RESID 162 (F): H 7.581 7.581 7.890 -0.309 RESID 163 (P): HA 4.335 4.335 4.583 -0.248 RESID 163 (P): C 173.089 173.089 175.090 -2.001 RESID 163 (P): CA 63.211 63.211 63.563 -0.352 RESID 163 (P): CB 31.047 31.047 29.859 1.188 RESID 164 (V): N 124.556 124.556 111.696 12.860 RESID 164 (V): HA 4.954 4.954 4.423 0.531 RESID 164 (V): C 173.228 173.228 174.198 -0.970 RESID 164 (V): CA 58.672 58.672 59.358 -0.686 RESID 164 (V): CB 35.060 35.060 35.472 -0.412 RESID 164 (V): H 8.047 8.047 7.364 0.683 RESID 165 (V): N 132.621 132.621 118.203 14.418 RESID 165 (V): HA 4.383 4.383 4.518 -0.135 RESID 165 (V): C 171.674 171.674 174.221 -2.547 RESID 165 (V): CA 59.631 59.631 59.725 -0.094 RESID 165 (V): CB 32.569 32.569 30.958 1.611 RESID 165 (V): H 8.854 8.854 8.350 0.504 RESID 166 (P): HA 4.116 4.116 4.214 -0.098 RESID 166 (P): C 174.005 174.005 176.609 -2.604 RESID 166 (P): CA 62.670 62.670 63.932 -1.262 RESID 166 (P): CB 32.127 32.127 32.178 -0.051 RESID 167 (G): N 106.326 106.326 110.313 -3.987 RESID 167 (G): C 170.058 170.058 172.492 -2.434 RESID 167 (G): CA 44.270 44.270 44.914 -0.644 RESID 167 (G): H 7.099 7.099 8.200 -1.101 RESID 168 (E): N 119.375 119.375 117.137 2.238 RESID 168 (E): HA 4.939 4.939 4.715 0.224 RESID 168 (E): C 176.492 176.492 175.470 1.022 RESID 168 (E): CA 54.669 54.669 56.086 -1.417 RESID 168 (E): CB 32.544 32.544 31.283 1.261 RESID 168 (E): H 8.534 8.534 8.101 0.433 RESID 169 (T): N 113.112 113.112 115.422 -2.310 RESID 169 (T): HA 4.436 4.436 4.574 -0.138 RESID 169 (T): C 173.498 173.498 174.550 -1.052 RESID 169 (T): CA 61.481 61.481 62.521 -1.040 RESID 169 (T): CB 70.152 70.152 69.692 0.460 RESID 169 (T): H 8.724 8.724 8.392 0.332 RESID 170 (G): N 108.019 108.019 109.839 -1.820 RESID 170 (G): C 173.724 173.724 173.775 -0.051 RESID 170 (G): CA 46.089 46.089 44.920 1.169 RESID 170 (G): H 8.407 8.407 8.078 0.329 RESID 171 (G): N 108.426 108.426 110.846 -2.420 RESID 171 (G): C 173.321 173.321 173.119 0.202 RESID 171 (G): CA 45.900 45.900 45.217 0.683 RESID 171 (G): H 7.918 7.918 8.304 -0.386 RESID 172 (R): N 121.603 121.603 125.028 -3.425 RESID 172 (R): HA 4.282 4.282 4.634 -0.352 RESID 172 (R): C 175.010 175.010 176.111 -1.101 RESID 172 (R): CA 56.194 56.194 55.490 0.704 RESID 172 (R): CB 30.604 30.604 32.468 -1.864 RESID 172 (R): H 8.005 8.005 8.269 -0.264 RESID 173 (L): N 123.359 123.359 123.308 0.051 RESID 173 (L): HA 4.197 4.197 4.118 0.079 RESID 173 (L): C 175.601 175.601 176.531 -0.930 RESID 173 (L): CA 56.128 56.128 56.477 -0.349 RESID 173 (L): CB 42.844 42.844 42.544 0.300 RESID 173 (L): H 8.458 8.458 8.498 -0.040 RESID 174 (N): N 118.703 118.703 111.214 7.489 RESID 174 (N): HA 5.082 5.082 4.785 0.297 RESID 174 (N): C 170.928 170.928 173.051 -2.123 RESID 174 (N): CA 51.065 51.065 52.120 -1.055 RESID 174 (N): CB 39.723 39.723 38.521 1.202 RESID 174 (N): H 7.920 7.920 7.790 0.130 RESID 175 (P): HA 5.107 5.107 4.349 0.758 RESID 175 (P): C 174.798 174.798 175.774 -0.976 RESID 175 (P): CA 62.540 62.540 63.624 -1.084 RESID 175 (P): CB 32.325 32.325 32.082 0.243 RESID 176 (S): N 119.226 119.226 113.591 5.635 RESID 176 (S): HA 4.107 4.107 4.625 -0.518 RESID 176 (S): C 173.269 173.269 173.317 -0.048 RESID 176 (S): CA 59.755 59.755 57.186 2.569 RESID 176 (S): CB 64.075 64.075 65.162 -1.087 RESID 176 (S): H 8.429 8.429 7.537 0.892 RESID 177 (E): N 127.233 127.233 122.522 4.711 RESID 177 (E): HA 4.527 4.527 4.698 -0.171 RESID 177 (E): C 172.752 172.752 174.858 -2.106 RESID 177 (E): CA 56.133 56.133 54.363 1.770 RESID 177 (E): CB 31.251 31.251 32.640 -1.389 RESID 177 (E): H 8.075 8.075 8.484 -0.409 RESID 178 (I): N 124.536 124.536 115.284 9.252 RESID 178 (I): HA 4.773 4.773 5.002 -0.229 RESID 178 (I): C 174.097 174.097 175.751 -1.654 RESID 178 (I): CA 60.257 60.257 59.762 0.495 RESID 178 (I): CB 39.202 39.202 39.635 -0.433 RESID 178 (I): H 8.388 8.388 8.293 0.095 RESID 179 (R): N 127.001 127.001 124.382 2.619 RESID 179 (R): HA 4.888 4.888 4.870 0.018 RESID 179 (R): C 173.066 173.066 174.323 -1.257 RESID 179 (R): CA 53.857 53.857 53.696 0.161 RESID 179 (R): CB 35.040 35.040 34.549 0.491 RESID 179 (R): H 8.859 8.859 8.519 0.340 RESID 180 (D): N 123.986 123.986 120.028 3.958 RESID 180 (D): HA 4.450 4.450 4.704 -0.254 RESID 180 (D): C 176.171 176.171 176.607 -0.436 RESID 180 (D): CA 54.502 54.502 53.645 0.857 RESID 180 (D): CB 43.459 43.459 41.099 2.360 RESID 180 (D): H 8.727 8.727 8.768 -0.041 RESID 181 (A): N 130.994 130.994 129.189 1.805 RESID 181 (A): HA 3.517 3.517 4.020 -0.503 RESID 181 (A): C 175.373 175.373 178.394 -3.021 RESID 181 (A): CA 55.196 55.196 54.124 1.071 RESID 181 (A): CB 18.266 18.266 18.282 -0.015 RESID 181 (A): H 8.741 8.741 8.471 0.270 RESID 182 (L): N 114.377 114.377 117.384 -3.007 RESID 182 (L): HA 4.019 4.019 4.139 -0.120 RESID 182 (L): C 178.118 178.118 178.562 -0.444 RESID 182 (L): CA 56.586 56.586 57.242 -0.656 RESID 182 (L): CB 41.092 41.092 41.336 -0.244 RESID 182 (L): H 8.324 8.324 7.790 0.534 RESID 183 (T): N 107.179 107.179 110.123 -2.944 RESID 183 (T): HA 4.397 4.397 4.373 0.024 RESID 183 (T): C 175.103 175.103 176.097 -0.994 RESID 183 (T): CA 61.290 61.290 62.409 -1.119 RESID 183 (T): CB 71.039 71.039 71.462 -0.423 RESID 183 (T): H 7.582 7.582 7.657 -0.075 RESID 184 (G): N 112.846 112.846 112.264 0.582 RESID 184 (G): C 172.192 172.192 174.539 -2.347 RESID 184 (G): CA 45.794 45.794 45.785 0.009 RESID 184 (G): H 8.382 8.382 8.358 0.024 RESID 185 (E): N 122.081 122.081 118.193 3.888 RESID 185 (E): HA 4.180 4.180 4.217 -0.037 RESID 185 (E): C 174.503 174.503 175.923 -1.420 RESID 185 (E): CA 55.488 55.488 56.255 -0.767 RESID 185 (E): CB 31.102 31.102 30.488 0.614 RESID 185 (E): H 7.937 7.937 7.547 0.390 RESID 186 (L): N 122.997 122.997 117.441 5.556 RESID 186 (L): HA 4.271 4.271 4.363 -0.092 RESID 186 (L): C 175.746 175.746 176.250 -0.504 RESID 186 (L): CA 56.077 56.077 54.076 2.001 RESID 186 (L): CB 41.827 41.827 43.042 -1.215 RESID 186 (L): H 8.615 8.615 8.058 0.557 RESID 187 (F): N 127.401 127.401 118.669 8.732 RESID 187 (F): HA 4.390 4.390 4.716 -0.326 RESID 187 (F): C 173.366 173.366 174.978 -1.612 RESID 187 (F): CA 57.746 57.746 57.481 0.265 RESID 187 (F): CB 40.835 40.835 38.306 2.530 RESID 187 (F): H 8.798 8.798 8.280 0.518 RESID 188 (R): N 127.470 127.470 122.039 5.431 RESID 188 (R): HA 4.174 4.174 4.492 -0.318 RESID 188 (R): C 173.290 173.290 175.783 -2.493 RESID 188 (R): CA 55.338 55.338 56.307 -0.969 RESID 188 (R): CB 31.080 31.080 30.740 0.340 RESID 188 (R): H 8.019 8.019 7.549 0.470 RESID 189 (Q): N 124.578 124.578 124.224 0.354 RESID 189 (Q): HA 4.071 4.071 4.430 -0.359 RESID 189 (Q): C 173.819 173.819 175.597 -1.778 RESID 189 (Q): CA 55.784 55.784 55.546 0.238 RESID 189 (Q): CB 29.808 29.808 29.641 0.167 RESID 189 (Q): H 8.174 8.174 8.832 -0.658 N HA C CA CB H RESID 4 (N): 1.007 -0.191 -2.115 1.384 -0.300 0.018 RESID 5 (L): 1.550 0.221 -1.200 -2.017 -0.025 0.476 RESID 6 (Q): 4.589 0.102 -2.671 -1.235 0.658 -0.126 RESID 7 (R): 3.112 0.014 -1.193 -0.584 0.023 0.200 RESID 8 (D): 2.519 -0.124 -1.560 -1.078 -0.367 0.041 RESID 9 (A): 3.655 0.126 -0.352 -0.506 0.091 0.319 RESID 10 (I): 2.438 -0.098 -2.430 -0.481 -0.461 0.156 RESID 11 (A): 1.132 -0.003 -0.251 0.193 -0.263 -0.675 RESID 12 (A): -0.205 0.080 -0.329 -0.374 -0.797 -0.134 RESID 13 (A): 1.343 -0.462 -1.985 -0.544 -0.227 -0.098 RESID 14 (I): 6.113 -0.539 -1.376 0.532 0.239 -0.049 RESID 15 (D): -0.406 0.023 -1.421 0.281 -0.590 -0.934 RESID 16 (V): 1.938 -0.300 -0.473 0.236 -0.303 -0.813 RESID 17 (L): 1.040 0.441 2.844 -0.626 -1.021 0.436 RESID 18 (N): 5.735 0.100 -2.692 -0.065 -0.717 0.509 RESID 19 (E): 3.800 0.138 -3.107 -1.148 -1.047 -0.960 RESID 20 (E): -4.536 -0.130 -1.561 0.249 -1.171 -0.569 RESID 21 (R): -0.556 0.159 -0.197 -0.444 1.999 -0.784 RESID 22 (V): 0.083 -0.421 -1.622 1.084 -0.871 -0.785 RESID 23 (I): -6.560 0.113 -1.606 0.348 1.058 -0.712 RESID 24 (A): 0.108 1.517 -1.166 -2.829 3.227 -0.227 RESID 25 (Y): -7.198 0.120 -4.225 -0.206 -5.661 -0.212 RESID 26 (P): ----- -0.748 -2.637 -0.011 -2.055 ----- RESID 27 (T): -9.142 -0.451 -3.282 -0.955 -2.028 -1.762 RESID 28 (E): -5.144 ----- -0.662 5.984 0.523 1.241 RESID 29 (A): 1.258 0.371 0.107 -0.113 1.980 1.403 RESID 30 (V): -10.512 0.471 1.615 -1.514 1.844 -0.383 RESID 31 (F): -0.570 -0.109 -1.715 1.177 0.285 0.698 RESID 32 (G): 3.489 ----- -0.534 -2.276 ----- 1.354 RESID 33 (V): -1.363 -0.069 -0.157 0.166 -0.905 -0.230 RESID 34 (G): 0.685 ----- -2.560 1.815 ----- -0.138 RESID 35 (C): -5.725 -0.080 -3.153 -0.831 0.394 -1.535 RESID 36 (D): 1.403 ----- -1.761 0.901 1.518 -0.042 RESID 37 (P): ----- 0.356 -2.080 -0.846 0.930 ----- RESID 38 (D): -4.774 0.088 -0.751 0.648 2.437 -0.147 RESID 39 (S): -0.007 -0.079 -2.679 -2.611 -4.234 -0.878 RESID 40 (E): 7.894 ----- -1.542 0.068 -0.577 -0.462 RESID 41 (T): 0.572 -0.474 -1.106 0.602 0.378 -0.178 RESID 42 (A): 3.380 -0.236 -2.174 0.477 1.231 0.429 RESID 43 (V): 0.487 0.324 -0.385 0.809 -0.914 0.799 RESID 44 (M): 0.974 0.398 1.003 -1.944 -2.736 0.839 RESID 45 (R): 3.232 0.073 -0.453 0.619 -0.553 -0.371 RESID 46 (L): 5.865 -0.167 -2.012 1.752 -0.684 0.349 RESID 47 (L): 3.698 -0.107 0.120 1.106 -2.049 0.850 RESID 48 (E): 1.332 0.003 0.159 0.055 -0.502 0.273 RESID 49 (L): 6.001 -0.210 -1.532 0.501 0.338 0.192 RESID 50 (K): -3.629 -0.127 -2.532 -0.586 -0.969 0.028 RESID 51 (Q): 4.173 0.627 -2.236 -0.106 -0.654 0.147 RESID 52 (R): 5.034 0.551 -2.516 -4.461 4.894 -0.212 RESID 53 (P): ----- -0.486 -0.392 -2.029 1.223 ----- RESID 54 (V): 6.069 1.101 -2.209 -2.516 0.290 0.978 RESID 55 (D): -1.113 -0.231 -2.153 -1.076 0.408 0.065 RESID 56 (K): 1.176 0.128 -1.012 2.294 -0.105 -0.285 RESID 57 (G): -0.877 ----- -3.578 -0.883 ----- -0.905 RESID 58 (L): 1.114 0.241 -2.520 -2.142 5.302 0.489 RESID 59 (I): 4.139 0.126 -0.417 -0.231 -5.639 -0.233 RESID 60 (L): -2.536 0.470 -1.909 -0.599 -0.672 0.013 RESID 61 (I): 1.913 0.128 -2.530 0.049 1.234 0.830 RESID 62 (A): -5.392 0.220 -1.492 0.490 2.415 -0.662 RESID 63 (A): -5.564 -0.635 -0.601 0.538 1.492 -0.625 RESID 64 (N): -4.763 -0.368 -2.668 -0.096 -0.902 -0.760 RESID 65 (Y): 0.516 -0.529 -1.490 -0.662 0.706 0.256 RESID 66 (E): 0.468 -0.587 0.200 0.870 -0.487 -0.436 RESID 67 (Q): 1.714 -0.405 -1.172 1.362 0.309 -0.116 RESID 68 (L): -3.767 -0.484 -2.319 -0.269 1.420 -0.878 RESID 69 (K): -0.715 ----- -2.835 1.725 -1.558 -0.911 RESID 70 (P): ----- -0.439 -0.366 1.520 -1.165 ----- RESID 71 (Y): -6.568 -0.495 -0.196 -0.117 0.653 0.335 RESID 72 (I): -3.670 0.798 -3.660 -0.137 1.008 -0.008 RESID 73 (D): 0.101 0.558 -3.211 -3.781 0.314 -0.409 RESID 74 (D): 8.254 0.550 2.671 -2.793 1.647 -0.176 RESID 75 (T): 2.460 -0.373 -1.050 1.577 1.046 0.763 RESID 76 (M): 1.750 0.116 -0.958 0.208 -2.944 0.993 RESID 77 (L): 1.695 -0.013 0.623 -0.319 0.135 -0.157 RESID 78 (T): -1.754 -0.015 0.031 0.073 0.310 1.318 RESID 79 (D): -0.062 -0.221 -0.731 0.775 -1.030 0.155 RESID 80 (V): 0.562 -0.047 0.072 -0.415 0.214 0.522 RESID 81 (Q): 3.891 -0.141 -0.246 -0.929 0.519 -0.093 RESID 82 (R): 1.546 -0.578 -3.003 2.169 0.967 0.740 RESID 83 (E): 0.008 0.028 -1.016 -0.298 -0.441 -0.103 RESID 84 (T): 1.160 -0.363 -2.509 -1.158 -0.341 -0.772 RESID 85 (I): 2.481 -1.150 -1.566 -1.042 -0.049 -1.618 RESID 86 (F): -3.045 -0.151 0.148 -1.311 -2.866 -0.351 RESID 87 (S): 1.603 -0.033 -0.627 0.796 -0.808 -0.667 RESID 88 (R): -0.001 -0.117 -1.690 0.206 0.319 -0.148 RESID 89 (W): -1.953 1.084 -1.181 -6.748 5.313 -0.678 RESID 90 (P): ----- 0.114 -1.033 -2.323 1.328 ----- RESID 91 (G): 8.414 ----- -1.441 1.639 ----- 1.539 RESID 92 (P): ----- 0.076 -1.381 -1.005 -3.256 ----- RESID 93 (V): 9.258 0.037 -2.074 2.361 -0.404 1.569 RESID 94 (T): 6.606 0.520 -1.408 -1.896 -0.020 0.217 RESID 95 (F): 2.248 0.631 -0.534 0.047 1.528 1.677 RESID 96 (V): 0.830 0.133 -0.338 -0.195 0.802 0.454 RESID 97 (F): 3.477 -0.004 -2.650 -0.269 2.104 0.860 RESID 98 (P): ----- -0.896 -2.926 1.377 0.949 ----- RESID 99 (A): -2.419 1.030 -2.246 -1.879 1.327 0.583 RESID 100 (P): ----- ----- -0.441 -0.664 0.534 ----- RESID 101 (A): -1.572 -0.045 -2.156 -0.042 -0.314 0.319 RESID 102 (T): 24.547 -0.080 -0.389 -1.746 0.217 -1.206 RESID 103 (T): 9.904 0.065 -3.194 1.874 -0.934 0.313 RESID 104 (P): ----- ----- 0.615 -0.580 -1.240 ----- RESID 105 (R): 8.978 0.235 1.270 -0.462 -1.261 1.082 RESID 106 (W): -4.855 -0.258 -3.619 1.552 -3.782 -1.112 RESID 107 (L): 3.776 0.262 -2.264 -4.610 5.424 -0.739 RESID 108 (T): -1.789 -0.467 2.917 1.258 -2.278 -0.211 RESID 109 (G): 3.477 ----- 0.273 -0.859 ----- 0.340 RESID 110 (R): 4.448 -0.341 -3.116 0.763 -1.748 0.968 RESID 111 (F): 2.354 0.123 -1.429 -2.031 0.619 -0.970 RESID 112 (D): 8.007 0.420 0.112 -1.234 -0.175 -0.006 RESID 113 (S): -0.363 -0.239 -1.981 -0.878 0.749 -0.311 RESID 114 (L): 10.376 -0.279 -3.163 -0.545 2.863 0.960 RESID 115 (A): 9.728 0.420 -2.013 -1.377 1.234 -0.129 RESID 116 (V): -8.123 0.791 -0.135 -1.730 0.107 0.828 RESID 117 (R): -1.066 0.110 -1.850 2.487 2.393 -0.043 RESID 118 (V): ----- -1.459 -2.215 -0.077 -3.415 ----- RESID 119 (T): -1.725 -0.222 -2.734 -0.578 -0.807 -0.997 RESID 120 (D): -6.145 -0.526 1.313 -2.116 0.387 -0.195 RESID 121 (H): 8.335 ----- 0.327 0.373 1.195 0.164 RESID 122 (P): ----- -0.647 -4.334 3.662 -0.821 ----- RESID 123 (L): 3.413 0.069 -1.370 1.364 0.429 0.295 RESID 124 (V): 3.401 -0.513 -0.598 0.551 -0.093 -0.339 RESID 125 (V): 3.120 -0.454 -1.659 0.946 0.932 1.207 RESID 126 (A): -0.623 0.049 -0.341 0.275 -0.146 -0.769 RESID 127 (L): 4.234 -0.267 -2.136 1.004 0.446 0.836 RESID 128 (C): 0.264 -0.223 0.516 2.936 0.163 0.117 RESID 129 (Q): 1.727 -0.187 -1.480 0.684 0.706 -0.106 RESID 130 (A): 0.273 -0.025 -1.628 0.018 0.680 0.070 RESID 131 (Y): 1.140 0.234 -1.832 -2.606 0.245 1.137 RESID 132 (G): 1.069 ----- -2.585 -0.374 ----- -0.227 RESID 133 (K): 1.907 -0.178 -4.656 1.410 -1.633 -0.093 RESID 134 (P): ----- 0.444 -4.040 -1.339 1.577 ----- RESID 135 (L): -6.466 -0.272 1.709 -0.522 -0.527 -0.204 RESID 136 (V): -1.872 0.302 0.016 1.091 0.224 -1.262 RESID 137 (S): 1.218 0.091 -1.874 1.999 1.904 0.544 RESID 138 (T): 3.397 0.173 -1.803 -0.977 -2.146 -0.519 RESID 139 (S): ----- -0.239 -0.831 2.013 -0.676 ----- RESID 140 (A): -0.837 0.094 -6.121 -2.695 -2.292 0.016 RESID 141 (N): 5.197 0.381 -1.858 0.636 1.803 -0.252 RESID 142 (L): 3.320 -0.357 -1.389 -0.589 -4.244 0.426 RESID 143 (S): 0.734 -0.396 0.283 -0.980 -0.657 0.359 RESID 144 (G): 8.451 ----- -0.252 0.272 ----- 0.689 RESID 145 (L): 1.419 0.012 -1.277 -0.223 -4.753 0.298 RESID 147 (P): ----- ----- -0.055 -0.507 -0.321 ----- RESID 148 (C): 7.247 -0.149 -0.650 2.816 1.446 0.205 RESID 149 (R): 3.672 2.276 -1.706 -0.380 2.979 1.595 RESID 150 (T): 1.702 0.385 -2.285 -1.601 1.802 -0.030 RESID 151 (V): 4.446 ----- -1.191 0.428 0.418 -0.165 RESID 152 (D): 1.454 -0.096 0.030 0.327 0.004 -0.053 RESID 153 (E): 1.087 -0.084 -0.585 0.813 -0.273 -0.399 RESID 154 (V): 1.321 0.228 -0.882 0.642 -0.763 -0.203 RESID 155 (R): 0.255 -0.498 -0.710 -0.336 -0.002 0.268 RESID 156 (A): 1.965 -0.193 -1.713 0.727 -0.226 -0.395 RESID 157 (Q): 0.287 -0.383 -0.984 1.162 0.356 -0.737 RESID 158 (F): -1.282 -0.670 -0.389 0.276 -3.291 0.402 RESID 159 (G): 3.438 ----- -1.144 -0.347 ----- -0.383 RESID 160 (A): 0.820 -0.511 -1.074 0.587 -0.619 0.700 RESID 161 (A): 2.671 0.496 0.079 -1.474 0.845 -0.057 RESID 162 (F): 13.746 -0.259 -1.489 -1.256 1.445 -0.309 RESID 163 (P): ----- -0.248 -2.001 -0.352 1.188 ----- RESID 164 (V): 12.860 0.531 -0.970 -0.686 -0.412 0.683 RESID 165 (V): 14.418 -0.135 -2.547 -0.094 1.611 0.504 RESID 166 (P): ----- -0.098 -2.604 -1.262 -0.051 ----- RESID 167 (G): -3.987 ----- -2.434 -0.644 ----- -1.101 RESID 168 (E): 2.238 0.224 1.022 -1.417 1.261 0.433 RESID 169 (T): -2.310 -0.138 -1.052 -1.040 0.460 0.332 RESID 170 (G): -1.820 ----- -0.051 1.169 ----- 0.329 RESID 171 (G): -2.420 ----- 0.202 0.683 ----- -0.386 RESID 172 (R): -3.425 -0.352 -1.101 0.704 -1.864 -0.264 RESID 173 (L): 0.051 0.079 -0.930 -0.349 0.300 -0.040 RESID 174 (N): 7.489 0.297 -2.123 -1.055 1.202 0.130 RESID 175 (P): ----- 0.758 -0.976 -1.084 0.243 ----- RESID 176 (S): 5.635 -0.518 -0.048 2.569 -1.087 0.892 RESID 177 (E): 4.711 -0.171 -2.106 1.770 -1.389 -0.409 RESID 178 (I): 9.252 -0.229 -1.654 0.495 -0.433 0.095 RESID 179 (R): 2.619 0.018 -1.257 0.161 0.491 0.340 RESID 180 (D): 3.958 -0.254 -0.436 0.857 2.360 -0.041 RESID 181 (A): 1.805 -0.503 -3.021 1.071 -0.015 0.270 RESID 182 (L): -3.007 -0.120 -0.444 -0.656 -0.244 0.534 RESID 183 (T): -2.944 0.024 -0.994 -1.119 -0.423 -0.075 RESID 184 (G): 0.582 ----- -2.347 0.009 ----- 0.024 RESID 185 (E): 3.888 -0.037 -1.420 -0.767 0.614 0.390 RESID 186 (L): 5.556 -0.092 -0.504 2.001 -1.215 0.557 RESID 187 (F): 8.732 -0.326 -1.612 0.265 2.530 0.518 RESID 188 (R): 5.431 -0.318 -2.493 -0.969 0.340 0.470 RESID 189 (Q): 0.354 -0.359 -1.778 0.238 0.167 -0.658 DATA CS_STAT_INFO N RMS: 4.893 ppm Count: 168 Average Difference: -1.630 +/- 4.627 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 186 Average Difference: 0.012 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.872 ppm Count: 186 Average Difference: 1.315 +/- 1.335 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 186 Average Difference: 0.136 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 174 Average Difference: -0.024 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 168 Average Difference: -0.035 +/- 0.655 ppm