For BMRB entry 25411: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.494 1.866 RESID 3 (Q): HA 3.888 3.888 4.276 -0.388 RESID 3 (Q): CA 58.742 58.742 57.067 1.675 RESID 3 (Q): CB 28.383 28.383 28.901 -0.518 RESID 3 (Q): H 9.398 9.398 8.477 0.921 RESID 4 (E): N 119.689 119.689 119.805 -0.116 RESID 4 (E): HA 4.674 4.674 4.274 0.400 RESID 4 (E): CA 57.807 57.807 57.388 0.419 RESID 4 (E): CB 28.700 28.700 28.481 0.219 RESID 4 (E): H 7.464 7.464 8.924 -1.460 RESID 5 (L): N 114.872 114.872 122.405 -7.533 RESID 5 (L): HA 3.701 3.701 4.129 -0.428 RESID 5 (L): CA 57.738 57.738 58.320 -0.582 RESID 5 (L): CB 40.815 40.815 41.926 -1.111 RESID 5 (L): H 8.206 8.206 7.494 0.712 RESID 6 (S): N 109.762 109.762 113.801 -4.039 RESID 6 (S): HA 4.092 4.092 4.115 -0.023 RESID 6 (S): CA 60.415 60.415 62.526 -2.111 RESID 6 (S): CB 63.391 63.391 62.744 0.647 RESID 6 (S): H 8.253 8.253 8.159 0.094 RESID 7 (Q): N 117.498 117.498 121.790 -4.292 RESID 7 (Q): HA 3.955 3.955 4.098 -0.143 RESID 7 (Q): CA 58.425 58.425 58.725 -0.300 RESID 7 (Q): CB 28.739 28.739 28.792 -0.053 RESID 7 (Q): H 8.673 8.673 7.849 0.824 RESID 8 (H): HA 3.797 3.797 4.520 -0.723 RESID 8 (H): CA 59.055 59.055 59.714 -0.659 RESID 8 (H): CB 29.109 29.109 30.229 -1.120 RESID 9 (E): N 120.354 120.354 119.526 0.828 RESID 9 (E): HA 3.959 3.959 4.341 -0.382 RESID 9 (E): CA 60.258 60.258 59.010 1.248 RESID 9 (E): CB 29.227 29.227 29.551 -0.324 RESID 9 (E): H 7.690 7.690 8.352 -0.662 RESID 10 (R): N 118.753 118.753 120.077 -1.324 RESID 10 (R): HA 4.099 4.099 4.030 0.069 RESID 10 (R): CA 58.221 58.221 59.597 -1.376 RESID 10 (R): CB 29.095 29.095 30.164 -1.069 RESID 10 (R): H 8.928 8.928 8.062 0.866 RESID 11 (Y): N 121.288 121.288 118.849 2.439 RESID 11 (Y): HA 4.189 4.189 4.294 -0.105 RESID 11 (Y): CA 61.236 61.236 62.026 -0.790 RESID 11 (Y): CB 37.861 37.861 38.108 -0.247 RESID 11 (Y): H 7.562 7.562 8.521 -0.960 RESID 12 (V): N 119.304 119.304 119.985 -0.681 RESID 12 (V): HA 3.083 3.083 3.735 -0.652 RESID 12 (V): CA 66.835 66.835 66.529 0.306 RESID 12 (V): CB 31.099 31.099 31.794 -0.695 RESID 12 (V): H 8.075 8.075 7.613 0.462 RESID 13 (E): N 119.685 119.685 120.065 -0.380 RESID 13 (E): HA 4.155 4.155 4.049 0.106 RESID 13 (E): CA 59.425 59.425 59.238 0.187 RESID 13 (E): CB 29.188 29.188 29.379 -0.191 RESID 13 (E): H 8.278 8.278 7.931 0.347 RESID 14 (Q): N 119.682 119.682 120.173 -0.491 RESID 14 (Q): HA 3.656 3.656 4.044 -0.388 RESID 14 (Q): CA 59.969 59.969 59.151 0.818 RESID 14 (Q): CB 29.673 29.673 28.722 0.951 RESID 14 (Q): H 7.653 7.653 8.265 -0.612 RESID 15 (L): N 121.000 121.000 119.620 1.380 RESID 15 (L): HA 3.921 3.921 4.137 -0.216 RESID 15 (L): CA 58.455 58.455 57.241 1.214 RESID 15 (L): CB 40.760 40.760 41.179 -0.419 RESID 15 (L): H 8.402 8.402 8.611 -0.209 RESID 16 (K): HA 3.696 3.696 3.841 -0.145 RESID 16 (K): CA 60.258 60.258 60.404 -0.146 RESID 16 (K): CB 32.135 32.135 32.291 -0.156 RESID 17 (Q): N 117.558 117.558 118.149 -0.591 RESID 17 (Q): HA 3.887 3.887 4.031 -0.144 RESID 17 (Q): CA 58.442 58.442 58.935 -0.493 RESID 17 (Q): CB 28.045 28.045 28.686 -0.641 RESID 17 (Q): H 7.849 7.849 8.188 -0.339 RESID 18 (A): N 120.288 120.288 123.238 -2.950 RESID 18 (A): HA 3.788 3.788 4.149 -0.361 RESID 18 (A): CA 54.893 54.893 54.992 -0.099 RESID 18 (A): CB 17.396 17.396 18.608 -1.212 RESID 18 (A): H 8.504 8.504 8.255 0.249 RESID 19 (L): N 116.974 116.974 117.955 -0.981 RESID 19 (L): HA 3.759 3.759 4.026 -0.267 RESID 19 (L): CA 57.552 57.552 56.952 0.600 RESID 19 (L): CB 40.693 40.693 41.669 -0.976 RESID 19 (L): H 8.143 8.143 8.439 -0.296 RESID 20 (K): N 117.776 117.776 120.769 -2.993 RESID 20 (K): HA 3.955 3.955 4.044 -0.089 RESID 20 (K): CA 59.544 59.544 59.930 -0.386 RESID 20 (K): CB 30.486 30.486 32.496 -2.010 RESID 20 (K): H 8.340 8.340 8.160 0.180 RESID 21 (T): N 116.373 116.373 111.106 5.267 RESID 21 (T): HA 4.107 4.107 4.198 -0.091 RESID 21 (T): CA 64.611 64.611 64.326 0.285 RESID 21 (T): CB 68.811 68.811 68.579 0.231 RESID 21 (T): H 7.302 7.302 7.912 -0.610 RESID 22 (R): N 118.647 118.647 119.874 -1.227 RESID 22 (R): HA 4.362 4.362 4.463 -0.101 RESID 22 (R): CA 54.065 54.065 55.579 -1.514 RESID 22 (R): CB 29.528 29.528 31.128 -1.600 RESID 22 (R): H 7.290 7.290 7.504 -0.214 RESID 23 (G): N 108.637 108.637 108.646 -0.009 RESID 23 (G): CA 46.112 46.112 45.383 0.729 RESID 23 (G): H 7.881 7.881 7.631 0.250 RESID 24 (V): N 117.390 117.390 120.297 -2.907 RESID 24 (V): HA 4.014 4.014 4.264 -0.250 RESID 24 (V): CA 61.668 61.668 60.918 0.750 RESID 24 (V): CB 32.372 32.372 30.035 2.337 RESID 24 (V): H 7.333 7.333 7.755 -0.422 RESID 25 (K): N 127.322 127.322 119.633 7.689 RESID 25 (K): HA 4.332 4.332 3.996 0.336 RESID 25 (K): CA 55.762 55.762 57.099 -1.337 RESID 25 (K): CB 31.761 31.761 32.029 -0.268 RESID 25 (K): H 8.722 8.722 7.730 0.992 RESID 26 (V): N 120.568 120.568 118.338 2.230 RESID 26 (V): HA 4.078 4.078 4.295 -0.217 RESID 26 (V): CA 60.665 60.665 62.419 -1.754 RESID 26 (V): CB 33.647 33.647 33.755 -0.108 RESID 26 (V): H 7.119 7.119 8.229 -1.110 RESID 27 (K): N 125.675 125.675 128.113 -2.438 RESID 27 (K): HA 4.326 4.326 4.409 -0.083 RESID 27 (K): CA 55.411 55.411 55.338 0.073 RESID 27 (K): CB 31.959 31.959 34.694 -2.735 RESID 27 (K): H 8.570 8.570 7.954 0.616 RESID 28 (Y): HA 4.017 4.017 4.456 -0.439 RESID 28 (Y): CA 56.412 56.412 58.872 -2.460 RESID 28 (Y): CB 40.840 40.840 38.814 2.026 RESID 29 (A): N 120.743 120.743 128.340 -7.597 RESID 29 (A): HA 3.668 3.668 4.154 -0.486 RESID 29 (A): CA 54.678 54.678 54.898 -0.220 RESID 29 (A): CB 18.000 18.000 18.760 -0.760 RESID 29 (A): H 8.323 8.323 8.795 -0.472 RESID 30 (D): N 117.202 117.202 117.587 -0.385 RESID 30 (D): HA 4.281 4.281 4.441 -0.160 RESID 30 (D): CA 56.553 56.553 56.176 0.377 RESID 30 (D): CB 39.807 39.807 40.057 -0.251 RESID 30 (D): H 6.872 6.872 8.456 -1.584 RESID 31 (L): N 122.273 122.273 119.506 2.767 RESID 31 (L): HA 3.546 3.546 4.378 -0.832 RESID 31 (L): CA 56.725 56.725 57.069 -0.344 RESID 31 (L): CB 40.658 40.658 42.263 -1.605 RESID 31 (L): H 7.433 7.433 7.640 -0.207 RESID 32 (L): N 123.376 123.376 119.753 3.623 RESID 32 (L): HA 3.615 3.615 4.250 -0.635 RESID 32 (L): CA 58.096 58.096 58.468 -0.372 RESID 32 (L): CB 40.542 40.542 41.724 -1.182 RESID 32 (L): H 8.727 8.727 7.777 0.950 RESID 33 (K): N 118.078 118.078 119.833 -1.755 RESID 33 (K): HA 4.213 4.213 4.104 0.109 RESID 33 (K): CA 59.098 59.098 59.770 -0.672 RESID 33 (K): CB 31.890 31.890 31.905 -0.015 RESID 33 (K): H 7.149 7.149 7.489 -0.340 RESID 34 (F): N 117.398 117.398 120.808 -3.410 RESID 34 (F): CA 56.695 56.695 61.878 -5.183 RESID 34 (F): CB 41.219 41.219 39.055 2.164 RESID 34 (F): H 7.633 7.633 8.470 -0.837 RESID 35 (F): HA 3.793 3.793 4.101 -0.308 RESID 35 (F): CA 61.592 61.592 61.882 -0.290 RESID 35 (F): CB 37.014 37.014 39.364 -2.350 RESID 36 (D): N 120.136 120.136 119.638 0.498 RESID 36 (D): HA 4.096 4.096 4.443 -0.347 RESID 36 (D): CA 56.941 56.941 57.723 -0.782 RESID 36 (D): CB 39.104 39.104 41.051 -1.947 RESID 36 (D): H 8.330 8.330 8.719 -0.389 RESID 37 (F): N 121.883 121.883 120.195 1.688 RESID 37 (F): HA 4.258 4.258 4.232 0.026 RESID 37 (F): CA 59.698 59.698 61.325 -1.627 RESID 37 (F): CB 40.185 40.185 39.353 0.832 RESID 37 (F): H 7.794 7.794 8.344 -0.550 RESID 38 (V): N 118.525 118.525 119.375 -0.850 RESID 38 (V): HA 3.039 3.039 3.414 -0.375 RESID 38 (V): CA 66.882 66.882 65.846 1.036 RESID 38 (V): CB 30.688 30.688 31.542 -0.854 RESID 38 (V): H 8.262 8.262 7.720 0.542 RESID 39 (K): HA 3.456 3.456 3.961 -0.505 RESID 39 (K): CA 59.054 59.054 59.340 -0.286 RESID 39 (K): CB 31.696 31.696 32.026 -0.330 RESID 40 (D): HA 4.445 4.445 4.613 -0.168 RESID 40 (D): CA 56.985 56.985 56.242 0.743 RESID 40 (D): CB 40.692 40.692 42.071 -1.379 RESID 41 (I): N 120.641 120.641 118.425 2.216 RESID 41 (I): HA 4.025 4.025 3.941 0.084 RESID 41 (I): CA 61.652 61.652 64.570 -2.918 RESID 41 (I): CB 38.064 38.064 38.468 -0.404 RESID 41 (I): H 8.788 8.788 8.063 0.725 RESID 42 (C): N 117.896 117.896 112.535 5.361 RESID 42 (C): CA 56.172 56.172 54.717 1.455 RESID 42 (C): CB 28.324 28.324 28.345 -0.021 RESID 42 (C): H 7.180 7.180 7.516 -0.336 RESID 43 (P): HA 4.315 4.315 4.266 0.049 RESID 43 (P): CA 65.003 65.003 65.379 -0.376 RESID 43 (P): CB 30.715 30.715 31.464 -0.749 RESID 44 (W): N 113.823 113.823 117.618 -3.795 RESID 44 (W): HA 4.305 4.305 4.338 -0.033 RESID 44 (W): CA 55.398 55.398 55.944 -0.546 RESID 44 (W): CB 27.811 27.811 28.130 -0.319 RESID 44 (W): H 6.591 6.591 8.227 -1.636 RESID 45 (F): N 123.100 123.100 118.227 4.873 RESID 45 (F): HA 4.001 4.001 4.952 -0.951 RESID 45 (F): CA 62.809 62.809 54.574 8.235 RESID 45 (F): CB 34.935 34.935 38.164 -3.229 RESID 45 (F): H 7.239 7.239 7.582 -0.343 RESID 46 (P): HA 4.012 4.012 4.354 -0.342 RESID 46 (P): CA 64.531 64.531 64.417 0.114 RESID 46 (P): CB 30.487 30.487 31.820 -1.333 RESID 47 (Q): N 114.502 114.502 116.175 -1.673 RESID 47 (Q): HA 3.937 3.937 4.152 -0.215 RESID 47 (Q): CA 58.404 58.404 57.784 0.620 RESID 47 (Q): CB 28.320 28.320 27.878 0.442 RESID 47 (Q): H 6.518 6.518 8.621 -2.103 RESID 48 (E): N 117.358 117.358 119.085 -1.727 RESID 48 (E): HA 4.038 4.038 4.168 -0.130 RESID 48 (E): CA 58.172 58.172 56.782 1.390 RESID 48 (E): CB 28.954 28.954 30.284 -1.330 RESID 48 (E): H 7.318 7.318 7.780 -0.462 RESID 49 (G): N 105.534 105.534 109.055 -3.521 RESID 49 (G): CA 47.303 47.303 45.790 1.513 RESID 49 (G): H 7.296 7.296 7.800 -0.504 RESID 50 (T): N 114.069 114.069 112.730 1.339 RESID 50 (T): HA 4.234 4.234 4.358 -0.124 RESID 50 (T): CA 61.683 61.683 60.457 1.226 RESID 50 (T): CB 70.718 70.718 70.323 0.395 RESID 50 (T): H 7.597 7.597 7.642 -0.045 RESID 51 (I): HA 4.125 4.125 4.010 0.115 RESID 51 (I): CA 59.870 59.870 61.731 -1.861 RESID 51 (I): CB 35.288 35.288 37.809 -2.521 RESID 52 (D): N 121.791 121.791 126.619 -4.828 RESID 52 (D): HA 4.623 4.623 4.940 -0.317 RESID 52 (D): CA 51.732 51.732 52.854 -1.122 RESID 52 (D): CB 42.461 42.461 44.030 -1.569 RESID 52 (D): H 7.168 7.168 8.167 -0.999 RESID 53 (I): N 119.537 119.537 120.477 -0.940 RESID 53 (I): HA 4.135 4.135 4.660 -0.525 RESID 53 (I): CA 61.796 61.796 62.295 -0.499 RESID 53 (I): CB 37.815 37.815 39.560 -1.745 RESID 53 (I): H 8.336 8.336 8.330 0.006 RESID 54 (K): N 123.592 123.592 121.767 1.825 RESID 54 (K): HA 4.105 4.105 4.090 0.015 RESID 54 (K): CA 59.972 59.972 59.536 0.436 RESID 54 (K): CB 31.748 31.748 32.091 -0.343 RESID 54 (K): H 8.104 8.104 8.300 -0.196 RESID 55 (R): N 120.511 120.511 120.752 -0.241 RESID 55 (R): HA 4.301 4.301 3.904 0.397 RESID 55 (R): CA 59.903 59.903 59.267 0.636 RESID 55 (R): CB 30.056 30.056 29.439 0.617 RESID 55 (R): H 9.196 9.196 8.253 0.943 RESID 56 (W): N 120.681 120.681 120.414 0.267 RESID 56 (W): HA 4.703 4.703 4.223 0.480 RESID 56 (W): CA 59.406 59.406 59.159 0.247 RESID 56 (W): CB 30.014 30.014 28.508 1.506 RESID 56 (W): H 8.899 8.899 8.157 0.742 RESID 57 (R): N 122.115 122.115 119.915 2.200 RESID 57 (R): HA 4.407 4.407 3.025 1.382 RESID 57 (R): CA 60.027 60.027 59.022 1.005 RESID 57 (R): CB 29.786 29.786 29.709 0.077 RESID 57 (R): H 9.210 9.210 7.819 1.391 RESID 58 (R): N 120.918 120.918 118.652 2.266 RESID 58 (R): CA 59.845 59.845 58.175 1.671 RESID 58 (R): CB 29.729 29.729 29.738 -0.009 RESID 58 (R): H 7.640 7.640 7.464 0.176 RESID 59 (V): HA 3.764 3.764 3.758 0.006 RESID 59 (V): CA 66.000 66.000 65.800 0.200 RESID 59 (V): CB 30.832 30.832 31.429 -0.597 RESID 59 (V): H 7.916 7.916 7.695 0.221 RESID 60 (G): N 106.856 106.856 107.387 -0.531 RESID 60 (G): CA 46.081 46.081 47.157 -1.076 RESID 60 (G): H 7.623 7.623 8.251 -0.628 RESID 61 (D): N 123.308 123.308 122.258 1.050 RESID 61 (D): HA 4.225 4.225 4.510 -0.285 RESID 61 (D): CA 56.800 56.800 56.966 -0.166 RESID 61 (D): CB 39.484 39.484 40.630 -1.146 RESID 61 (D): H 8.203 8.203 8.052 0.151 RESID 62 (C): N 120.841 120.841 118.601 2.240 RESID 62 (C): HA 4.238 4.238 4.089 0.149 RESID 62 (C): CA 62.950 62.950 64.330 -1.380 RESID 62 (C): CB 26.503 26.503 27.019 -0.516 RESID 62 (C): H 7.795 7.795 7.658 0.137 RESID 63 (F): N 119.763 119.763 120.489 -0.726 RESID 63 (F): HA 4.278 4.278 4.228 0.050 RESID 63 (F): CA 58.657 58.657 61.707 -3.050 RESID 63 (F): CB 36.990 36.990 39.441 -2.451 RESID 63 (F): H 8.647 8.647 8.063 0.584 RESID 64 (Q): N 118.578 118.578 119.016 -0.438 RESID 64 (Q): HA 4.308 4.308 3.941 0.367 RESID 64 (Q): CA 59.333 59.333 58.935 0.398 RESID 64 (Q): CB 28.579 28.579 28.559 0.020 RESID 64 (Q): H 8.261 8.261 8.570 -0.309 RESID 65 (D): N 119.534 119.534 121.469 -1.935 RESID 65 (D): HA 4.484 4.484 4.350 0.134 RESID 65 (D): CA 57.329 57.329 57.102 0.227 RESID 65 (D): CB 39.671 39.671 40.947 -1.276 RESID 65 (D): H 8.338 8.338 8.506 -0.168 RESID 66 (Y): N 123.600 123.600 121.972 1.628 RESID 66 (Y): HA 4.502 4.502 3.810 0.692 RESID 66 (Y): CA 61.231 61.231 61.889 -0.658 RESID 66 (Y): CB 38.433 38.433 38.318 0.115 RESID 66 (Y): H 7.804 7.804 8.222 -0.418 RESID 67 (Y): N 122.825 122.825 117.857 4.968 RESID 67 (Y): HA 3.997 3.997 3.995 0.002 RESID 67 (Y): CA 61.903 61.903 61.648 0.255 RESID 67 (Y): CB 38.946 38.946 38.399 0.547 RESID 67 (Y): H 9.100 9.100 8.084 1.016 RESID 68 (N): N 118.826 118.826 117.073 1.753 RESID 68 (N): HA 4.283 4.283 4.331 -0.048 RESID 68 (N): CA 55.432 55.432 55.841 -0.409 RESID 68 (N): CB 37.876 37.876 37.886 -0.010 RESID 68 (N): H 8.853 8.853 8.544 0.309 RESID 69 (T): N 114.242 114.242 115.258 -1.016 RESID 69 (T): HA 3.837 3.837 3.993 -0.156 RESID 69 (T): CA 65.328 65.328 65.027 0.301 RESID 69 (T): CB 69.249 69.249 68.365 0.884 RESID 69 (T): H 7.847 7.847 7.988 -0.141 RESID 70 (F): N 117.970 117.970 118.634 -0.664 RESID 70 (F): HA 4.564 4.564 4.314 0.250 RESID 70 (F): CA 58.242 58.242 57.956 0.286 RESID 70 (F): CB 41.074 41.074 38.304 2.770 RESID 70 (F): H 8.489 8.489 7.098 1.391 RESID 71 (G): N 109.516 109.516 108.111 1.405 RESID 71 (G): CA 45.032 45.032 44.798 0.234 RESID 71 (G): H 7.968 7.968 7.468 0.500 RESID 72 (P): HA 4.711 4.711 4.379 0.332 RESID 72 (P): CA 63.297 63.297 62.291 1.006 RESID 72 (P): CB 31.744 31.744 31.444 0.300 RESID 73 (E): N 117.720 117.720 126.809 -9.089 RESID 73 (E): HA 3.899 3.899 4.049 -0.150 RESID 73 (E): CA 58.736 58.736 58.683 0.053 RESID 73 (E): CB 28.863 28.863 29.579 -0.716 RESID 73 (E): H 8.586 8.586 8.557 0.029 RESID 74 (K): N 116.974 116.974 118.753 -1.779 RESID 74 (K): HA 4.389 4.389 4.412 -0.023 RESID 74 (K): CA 55.185 55.185 54.708 0.477 RESID 74 (K): CB 34.087 34.087 30.960 3.127 RESID 74 (K): H 7.505 7.505 8.159 -0.654 RESID 75 (V): N 117.309 117.309 123.558 -6.249 RESID 75 (V): HA 4.313 4.313 4.221 0.092 RESID 75 (V): CA 62.045 62.045 61.284 0.761 RESID 75 (V): CB 31.984 31.984 32.349 -0.365 RESID 75 (V): H 7.402 7.402 7.419 -0.017 RESID 76 (P): HA 4.562 4.562 4.541 0.021 RESID 76 (P): CA 61.687 61.687 62.798 -1.111 RESID 76 (P): CB 31.731 31.731 32.517 -0.786 RESID 77 (V): N 120.870 120.870 121.931 -1.061 RESID 77 (V): HA 3.828 3.828 4.177 -0.349 RESID 77 (V): CA 65.838 65.838 64.231 1.607 RESID 77 (V): CB 31.387 31.387 31.766 -0.379 RESID 77 (V): H 8.473 8.473 8.823 -0.350 RESID 78 (I): HA 3.852 3.852 3.796 0.056 RESID 78 (I): CA 61.125 61.125 64.085 -2.961 RESID 78 (I): CB 37.135 37.135 36.978 0.157 RESID 78 (I): H 8.388 8.388 7.938 0.450 RESID 79 (A): N 123.960 123.960 122.392 1.568 RESID 79 (A): HA 3.890 3.890 3.925 -0.035 RESID 79 (A): CA 54.889 54.889 54.608 0.281 RESID 79 (A): CB 17.623 17.623 18.410 -0.787 RESID 79 (A): H 7.953 7.953 7.935 0.018 RESID 80 (F): N 114.330 114.330 114.701 -0.371 RESID 80 (F): HA 4.431 4.431 4.396 0.035 RESID 80 (F): CA 61.312 61.312 59.608 1.704 RESID 80 (F): CB 37.656 37.656 39.144 -1.488 RESID 80 (F): H 7.499 7.499 8.018 -0.519 RESID 81 (S): N 115.971 115.971 113.774 2.197 RESID 81 (S): HA 4.206 4.206 4.457 -0.251 RESID 81 (S): CA 58.432 58.432 59.612 -1.180 RESID 81 (S): CB 63.575 63.575 63.480 0.095 RESID 81 (S): H 8.225 8.225 7.433 0.792 RESID 82 (Y): N 121.997 121.997 123.058 -1.061 RESID 82 (Y): HA 4.447 4.447 4.340 0.107 RESID 82 (Y): CA 55.885 55.885 59.275 -3.390 RESID 82 (Y): CB 37.838 37.838 38.707 -0.869 RESID 82 (Y): H 8.378 8.378 7.498 0.880 RESID 83 (W): N 120.268 120.268 118.920 1.348 RESID 83 (W): CA 57.393 57.393 59.327 -1.934 RESID 83 (W): CB 28.894 28.894 28.459 0.434 RESID 83 (W): H 8.546 8.546 8.831 -0.285 RESID 84 (N): HA 4.220 4.220 4.036 0.184 RESID 84 (N): CA 56.629 56.629 56.045 0.584 RESID 84 (N): CB 39.065 39.065 37.633 1.432 RESID 85 (L): HA 4.046 4.046 4.086 -0.040 RESID 85 (L): CA 58.142 58.142 57.295 0.846 RESID 85 (L): CB 41.692 41.692 41.848 -0.156 RESID 86 (I): N 117.000 117.000 120.246 -3.246 RESID 86 (I): HA 3.446 3.446 3.652 -0.206 RESID 86 (I): CA 61.283 61.283 63.700 -2.417 RESID 86 (I): CB 34.412 34.412 36.324 -1.912 RESID 86 (I): H 7.882 7.882 7.896 -0.014 RESID 87 (K): HA 3.226 3.226 4.138 -0.912 RESID 87 (K): CA 59.996 59.996 59.480 0.516 RESID 87 (K): CB 31.050 31.050 32.396 -1.346 RESID 88 (E): N 116.404 116.404 118.494 -2.090 RESID 88 (E): HA 3.847 3.847 4.297 -0.450 RESID 88 (E): CA 58.911 58.911 58.422 0.489 RESID 88 (E): CB 28.969 28.969 29.778 -0.809 RESID 88 (E): H 7.689 7.689 7.731 -0.042 RESID 89 (L): N 118.193 118.193 121.680 -3.487 RESID 89 (L): HA 3.889 3.889 4.145 -0.256 RESID 89 (L): CA 57.963 57.963 56.905 1.058 RESID 89 (L): CB 41.300 41.300 41.875 -0.575 RESID 89 (L): H 7.415 7.415 8.025 -0.610 RESID 90 (I): N 115.471 115.471 121.084 -5.613 RESID 90 (I): HA 3.418 3.418 3.615 -0.197 RESID 90 (I): CA 64.908 64.908 64.243 0.665 RESID 90 (I): CB 37.594 37.594 37.607 -0.013 RESID 90 (I): H 7.718 7.718 7.779 -0.061 RESID 91 (D): HA 3.720 3.720 4.371 -0.651 RESID 91 (D): CA 57.664 57.664 57.272 0.392 RESID 91 (D): CB 40.532 40.532 40.807 -0.275 RESID 92 (K): N 119.253 119.253 118.447 0.806 RESID 92 (K): CA 58.897 58.897 57.344 1.552 RESID 92 (K): CB 31.988 31.988 32.478 -0.490 RESID 92 (K): H 7.869 7.869 7.697 0.172 RESID 93 (K): HA 4.531 4.531 3.974 0.557 RESID 93 (K): CA 55.258 55.258 59.520 -4.262 RESID 93 (K): CB 32.169 32.169 32.137 0.032 RESID 94 (E): N 116.729 116.729 119.148 -2.419 RESID 94 (E): HA 4.133 4.133 4.158 -0.025 RESID 94 (E): CA 59.319 59.319 58.348 0.971 RESID 94 (E): CB 27.375 27.375 28.872 -1.497 RESID 94 (E): H 8.393 8.393 8.003 0.390 RESID 95 (V): N 121.696 121.696 118.684 3.012 RESID 95 (V): HA 4.482 4.482 3.840 0.642 RESID 95 (V): CA 66.721 66.721 63.767 2.954 RESID 95 (V): CB 33.894 33.894 32.582 1.312 RESID 95 (V): H 7.923 7.923 7.822 0.101 RESID 97 (P): HA 4.358 4.358 4.602 -0.244 RESID 97 (P): CA 62.607 62.607 62.107 0.500 RESID 97 (P): CB 31.874 31.874 32.791 -0.917 RESID 98 (Q): N 117.731 117.731 119.906 -2.175 RESID 98 (Q): HA 3.925 3.925 4.024 -0.099 RESID 98 (Q): CA 58.608 58.608 58.438 0.170 RESID 98 (Q): CB 28.521 28.521 28.038 0.483 RESID 98 (Q): H 8.359 8.359 8.851 -0.492 RESID 99 (V): N 121.326 121.326 117.861 3.465 RESID 99 (V): HA 3.420 3.420 3.702 -0.282 RESID 99 (V): CA 66.404 66.404 65.499 0.905 RESID 99 (V): CB 31.619 31.619 31.567 0.052 RESID 99 (V): H 7.901 7.901 8.057 -0.156 RESID 100 (M): N 120.447 120.447 116.752 3.695 RESID 100 (M): HA 3.812 3.812 4.299 -0.487 RESID 100 (M): CA 59.297 59.297 58.106 1.191 RESID 100 (M): CB 32.099 32.099 32.901 -0.802 RESID 100 (M): H 7.509 7.509 7.463 0.046 RESID 101 (A): N 119.458 119.458 122.306 -2.848 RESID 101 (A): HA 4.210 4.210 4.073 0.137 RESID 101 (A): CA 54.752 54.752 54.707 0.045 RESID 101 (A): CB 17.521 17.521 18.313 -0.792 RESID 101 (A): H 7.889 7.889 7.571 0.318 RESID 102 (A): N 119.627 119.627 120.725 -1.098 RESID 102 (A): HA 3.993 3.993 4.096 -0.103 RESID 102 (A): CA 54.888 54.888 54.381 0.507 RESID 102 (A): CB 17.344 17.344 18.051 -0.707 RESID 102 (A): H 7.563 7.563 8.318 -0.755 RESID 103 (V): N 122.690 122.690 118.323 4.367 RESID 103 (V): HA 4.073 4.073 3.757 0.316 RESID 103 (V): CA 61.685 61.685 65.223 -3.538 RESID 103 (V): CB 33.222 33.222 31.845 1.377 RESID 103 (V): H 8.828 8.828 7.636 1.192 RESID 104 (A): N 128.041 128.041 118.134 9.907 RESID 104 (A): HA 4.269 4.269 4.253 0.016 RESID 104 (A): CA 52.141 52.141 52.905 -0.764 RESID 104 (A): CB 18.940 18.940 18.155 0.785 RESID 104 (A): H 8.367 8.367 7.610 0.757 RESID 105 (Q): N 120.265 120.265 118.617 1.648 RESID 105 (Q): CA 56.931 56.931 56.925 0.006 RESID 105 (Q): CB 29.020 29.020 30.074 -1.054 RESID 105 (Q): H 8.356 8.356 7.555 0.801 RESID 106 (T): HA 4.320 4.320 4.091 0.229 RESID 106 (T): CA 61.346 61.346 64.485 -3.139 RESID 106 (T): CB 69.293 69.293 69.121 0.172 RESID 107 (E): N 122.706 122.706 118.144 4.562 RESID 107 (E): HA 4.182 4.182 3.911 0.271 RESID 107 (E): CA 56.576 56.576 56.915 -0.339 RESID 107 (E): CB 29.936 29.936 27.901 2.035 RESID 107 (E): H 8.404 8.404 7.850 0.554 RESID 108 (E): N 122.034 122.034 122.138 -0.104 RESID 108 (E): HA 4.161 4.161 4.226 -0.065 RESID 108 (E): CA 56.649 56.649 56.843 -0.194 RESID 108 (E): CB 29.676 29.676 30.550 -0.874 RESID 108 (E): H 7.341 7.341 8.018 -0.677 RESID 109 (I): N 122.151 122.151 119.210 2.941 RESID 109 (I): HA 4.047 4.047 3.915 0.132 RESID 109 (I): CA 61.565 61.565 63.360 -1.795 RESID 109 (I): CB 38.104 38.104 37.468 0.636 RESID 109 (I): H 8.058 8.058 8.678 -0.620 RESID 110 (L): N 122.427 122.427 121.562 0.865 RESID 110 (L): HA 4.276 4.276 4.052 0.224 RESID 110 (L): CA 55.151 55.151 56.884 -1.733 RESID 110 (L): CB 32.255 32.255 40.820 -8.565 RESID 110 (L): H 8.194 8.194 7.736 0.458 RESID 111 (K): HA 4.247 4.247 4.153 0.094 RESID 111 (K): CA 56.137 56.137 57.033 -0.896 RESID 111 (K): CB 32.569 32.569 31.990 0.579 RESID 112 (S): N 116.453 116.453 114.790 1.663 RESID 112 (S): HA 4.175 4.175 4.047 0.128 RESID 112 (S): CA 58.311 58.311 58.551 -0.240 RESID 112 (S): CB 63.441 63.441 62.175 1.266 RESID 112 (S): H 8.204 8.204 7.959 0.245 RESID 113 (N): N 119.747 119.747 115.339 4.408 RESID 113 (N): HA 4.644 4.644 4.386 0.258 RESID 113 (N): CA 53.645 53.645 54.479 -0.834 RESID 113 (N): CB 38.646 38.646 38.065 0.581 RESID 113 (N): H 7.944 7.944 8.606 -0.662 RESID 114 (S): N 115.433 115.433 111.934 3.499 RESID 114 (S): HA 4.336 4.336 4.273 0.063 RESID 114 (S): CA 58.711 58.711 58.516 0.195 RESID 114 (S): CB 63.308 63.308 63.803 -0.495 RESID 114 (S): H 7.962 7.962 7.718 0.244 RESID 115 (Q): N 121.682 121.682 118.755 2.927 RESID 115 (Q): HA 4.274 4.274 4.100 0.174 RESID 115 (Q): CA 56.193 56.193 58.477 -2.284 RESID 115 (Q): CB 28.807 28.807 27.663 1.144 RESID 115 (Q): H 8.207 8.207 8.554 -0.347 RESID 116 (T): N 114.715 114.715 108.533 6.182 RESID 116 (T): HA 4.225 4.225 4.465 -0.240 RESID 116 (T): CA 62.109 62.109 59.308 2.801 RESID 116 (T): CB 69.336 69.336 71.622 -2.286 RESID 116 (T): H 8.062 8.062 7.320 0.742 RESID 117 (D): N 122.602 122.602 121.669 0.933 RESID 117 (D): HA 4.568 4.568 4.349 0.219 RESID 117 (D): CA 54.204 54.204 56.244 -2.040 RESID 117 (D): CB 40.665 40.665 40.259 0.406 RESID 117 (D): H 8.065 8.065 8.596 -0.531 RESID 118 (L): N 122.140 122.140 119.027 3.113 RESID 118 (L): HA 4.155 4.155 4.395 -0.240 RESID 118 (L): CA 55.423 55.423 54.105 1.318 RESID 118 (L): CB 41.873 41.873 41.410 0.463 RESID 118 (L): H 8.085 8.085 7.226 0.859 RESID 119 (E): N 119.672 119.672 116.031 3.641 RESID 119 (E): HA 4.068 4.068 3.854 0.214 RESID 119 (E): CA 56.565 56.565 57.343 -0.778 RESID 119 (E): CB 29.572 29.572 27.027 2.545 RESID 119 (E): H 8.143 8.143 7.556 0.587 RESID 120 (H): N 118.301 118.301 115.074 3.227 RESID 120 (H): CA 55.883 55.883 57.046 -1.163 RESID 120 (H): CB 29.270 29.270 29.293 -0.023 RESID 120 (H): H 8.107 8.107 7.877 0.230 RESID 121 (H): HA 4.008 4.008 4.854 -0.846 RESID 121 (H): CA 55.166 55.166 55.331 -0.165 RESID 121 (H): CB 28.759 28.759 30.379 -1.620 RESID 122 (H): N 122.407 122.407 118.519 3.888 RESID 122 (H): HA 4.218 4.218 4.744 -0.526 RESID 122 (H): CA 56.081 56.081 54.231 1.850 RESID 122 (H): CB 29.371 29.371 33.071 -3.700 RESID 122 (H): H 8.489 8.489 8.257 0.232 RESID 123 (H): N 122.868 122.868 120.378 2.490 RESID 123 (H): HA 4.387 4.387 4.395 -0.008 RESID 123 (H): CA 56.310 56.310 56.321 -0.011 RESID 123 (H): CB 29.502 29.502 29.050 0.452 RESID 123 (H): H 8.596 8.596 8.472 0.124 RESID 124 (H): N 123.734 123.734 123.431 0.303 RESID 124 (H): HA 4.557 4.557 4.793 -0.236 RESID 124 (H): CA 55.385 55.385 54.646 0.739 RESID 124 (H): CB 29.358 29.358 28.675 0.683 RESID 124 (H): H 8.255 8.255 8.088 0.167 N HA C CA CB H RESID 4 (E): -0.116 0.400 ----- 0.419 0.219 -1.460 RESID 5 (L): -7.533 -0.428 ----- -0.582 -1.111 0.712 RESID 6 (S): -4.039 -0.023 ----- -2.111 0.647 0.094 RESID 7 (Q): -4.292 -0.143 ----- -0.300 -0.053 0.824 RESID 8 (H): ----- -0.723 ----- -0.659 -1.120 ----- RESID 9 (E): 0.828 -0.382 ----- 1.248 -0.324 -0.662 RESID 10 (R): -1.324 0.069 ----- -1.376 -1.069 0.866 RESID 11 (Y): 2.439 -0.105 ----- -0.790 -0.247 -0.960 RESID 12 (V): -0.681 -0.652 ----- 0.306 -0.695 0.462 RESID 13 (E): -0.380 0.106 ----- 0.187 -0.191 0.347 RESID 14 (Q): -0.491 -0.388 ----- 0.818 0.951 -0.612 RESID 15 (L): 1.380 -0.216 ----- 1.214 -0.419 -0.209 RESID 16 (K): ----- -0.145 ----- -0.146 -0.156 ----- RESID 17 (Q): -0.591 -0.144 ----- -0.493 -0.641 -0.339 RESID 18 (A): -2.950 -0.361 ----- -0.099 -1.212 0.249 RESID 19 (L): -0.981 -0.267 ----- 0.600 -0.976 -0.296 RESID 20 (K): -2.993 -0.089 ----- -0.386 -2.010 0.180 RESID 21 (T): 5.267 -0.091 ----- 0.285 0.231 -0.610 RESID 22 (R): -1.227 -0.101 ----- -1.514 -1.600 -0.214 RESID 23 (G): -0.009 ----- ----- 0.729 ----- 0.250 RESID 24 (V): -2.907 -0.250 ----- 0.750 2.337 -0.422 RESID 25 (K): 7.689 0.336 ----- -1.337 -0.268 0.992 RESID 26 (V): 2.230 -0.217 ----- -1.754 -0.108 -1.110 RESID 27 (K): -2.438 -0.083 ----- 0.073 -2.735 0.616 RESID 28 (Y): ----- -0.439 ----- -2.460 2.026 ----- RESID 29 (A): -7.597 -0.486 ----- -0.220 -0.760 -0.472 RESID 30 (D): -0.385 -0.160 ----- 0.377 -0.251 -1.584 RESID 31 (L): 2.767 -0.832 ----- -0.344 -1.605 -0.207 RESID 32 (L): 3.623 -0.635 ----- -0.372 -1.182 0.950 RESID 33 (K): -1.755 0.109 ----- -0.672 -0.015 -0.340 RESID 34 (F): -3.410 ----- ----- -5.183 2.164 -0.837 RESID 35 (F): ----- -0.308 ----- -0.290 -2.350 ----- RESID 36 (D): 0.498 -0.347 ----- -0.782 -1.947 -0.389 RESID 37 (F): 1.688 0.026 ----- -1.627 0.832 -0.550 RESID 38 (V): -0.850 -0.375 ----- 1.036 -0.854 0.542 RESID 39 (K): ----- -0.505 ----- -0.286 -0.330 ----- RESID 40 (D): ----- -0.168 ----- 0.743 -1.379 ----- RESID 41 (I): 2.216 0.084 ----- -2.918 -0.404 0.725 RESID 42 (C): 5.361 ----- ----- 1.455 -0.021 -0.336 RESID 43 (P): ----- 0.049 ----- -0.376 -0.749 ----- RESID 44 (W): -3.795 -0.033 ----- -0.546 -0.319 -1.636 RESID 45 (F): 4.873 -0.951 ----- 8.235 -3.229 -0.343 RESID 46 (P): ----- -0.342 ----- 0.114 -1.333 ----- RESID 47 (Q): -1.673 -0.215 ----- 0.620 0.442 -2.103 RESID 48 (E): -1.727 -0.130 ----- 1.390 -1.330 -0.462 RESID 49 (G): -3.521 ----- ----- 1.513 ----- -0.504 RESID 50 (T): 1.339 -0.124 ----- 1.226 0.395 -0.045 RESID 51 (I): ----- 0.115 ----- -1.861 -2.521 ----- RESID 52 (D): -4.828 -0.317 ----- -1.122 -1.569 -0.999 RESID 53 (I): -0.940 -0.525 ----- -0.499 -1.745 0.006 RESID 54 (K): 1.825 0.015 ----- 0.436 -0.343 -0.196 RESID 55 (R): -0.241 0.397 ----- 0.636 0.617 0.943 RESID 56 (W): 0.267 0.480 ----- 0.247 1.506 0.742 RESID 57 (R): 2.200 1.382 ----- 1.005 0.077 1.391 RESID 58 (R): 2.266 ----- ----- 1.671 -0.009 0.176 RESID 59 (V): ----- 0.006 ----- 0.200 -0.597 0.221 RESID 60 (G): -0.531 ----- ----- -1.076 ----- -0.628 RESID 61 (D): 1.050 -0.285 ----- -0.166 -1.146 0.151 RESID 62 (C): 2.240 0.149 ----- -1.380 -0.516 0.137 RESID 63 (F): -0.726 0.050 ----- -3.050 -2.451 0.584 RESID 64 (Q): -0.438 0.367 ----- 0.398 0.020 -0.309 RESID 65 (D): -1.935 0.134 ----- 0.227 -1.276 -0.168 RESID 66 (Y): 1.628 0.692 ----- -0.658 0.115 -0.418 RESID 67 (Y): 4.968 0.002 ----- 0.255 0.547 1.016 RESID 68 (N): 1.753 -0.048 ----- -0.409 -0.010 0.309 RESID 69 (T): -1.016 -0.156 ----- 0.301 0.884 -0.141 RESID 70 (F): -0.664 0.250 ----- 0.286 2.770 1.391 RESID 71 (G): 1.405 ----- ----- 0.234 ----- 0.500 RESID 72 (P): ----- 0.332 ----- 1.006 0.300 ----- RESID 73 (E): -9.089 -0.150 ----- 0.053 -0.716 0.029 RESID 74 (K): -1.779 -0.023 ----- 0.477 3.127 -0.654 RESID 75 (V): -6.249 0.092 ----- 0.761 -0.365 -0.017 RESID 76 (P): ----- 0.021 ----- -1.111 -0.786 ----- RESID 77 (V): -1.061 -0.349 ----- 1.607 -0.379 -0.350 RESID 78 (I): ----- 0.056 ----- -2.961 0.157 0.450 RESID 79 (A): 1.568 -0.035 ----- 0.281 -0.787 0.018 RESID 80 (F): -0.371 0.035 ----- 1.704 -1.488 -0.519 RESID 81 (S): 2.197 -0.251 ----- -1.180 0.095 0.792 RESID 82 (Y): -1.061 0.107 ----- -3.390 -0.869 0.880 RESID 83 (W): 1.348 ----- ----- -1.934 0.434 -0.285 RESID 84 (N): ----- 0.184 ----- 0.584 1.432 ----- RESID 85 (L): ----- -0.040 ----- 0.846 -0.156 ----- RESID 86 (I): -3.246 -0.206 ----- -2.417 -1.912 -0.014 RESID 87 (K): ----- -0.912 ----- 0.516 -1.346 ----- RESID 88 (E): -2.090 -0.450 ----- 0.489 -0.809 -0.042 RESID 89 (L): -3.487 -0.256 ----- 1.058 -0.575 -0.610 RESID 90 (I): -5.613 -0.197 ----- 0.665 -0.013 -0.061 RESID 91 (D): ----- -0.651 ----- 0.392 -0.275 ----- RESID 92 (K): 0.806 ----- ----- 1.552 -0.490 0.172 RESID 93 (K): ----- 0.557 ----- -4.262 0.032 ----- RESID 94 (E): -2.419 -0.025 ----- 0.971 -1.497 0.390 RESID 95 (V): 3.012 0.642 ----- 2.954 1.312 0.101 RESID 97 (P): ----- -0.244 ----- 0.500 -0.917 ----- RESID 98 (Q): -2.175 -0.099 ----- 0.170 0.483 -0.492 RESID 99 (V): 3.465 -0.282 ----- 0.905 0.052 -0.156 RESID 100 (M): 3.695 -0.487 ----- 1.191 -0.802 0.046 RESID 101 (A): -2.848 0.137 ----- 0.045 -0.792 0.318 RESID 102 (A): -1.098 -0.103 ----- 0.507 -0.707 -0.755 RESID 103 (V): 4.367 0.316 ----- -3.538 1.377 1.192 RESID 104 (A): 9.907 0.016 ----- -0.764 0.785 0.757 RESID 105 (Q): 1.648 ----- ----- 0.006 -1.054 0.801 RESID 106 (T): ----- 0.229 ----- -3.139 0.172 ----- RESID 107 (E): 4.562 0.271 ----- -0.339 2.035 0.554 RESID 108 (E): -0.104 -0.065 ----- -0.194 -0.874 -0.677 RESID 109 (I): 2.941 0.132 ----- -1.795 0.636 -0.620 RESID 110 (L): 0.865 0.224 ----- -1.733 -8.565 0.458 RESID 111 (K): ----- 0.094 ----- -0.896 0.579 ----- RESID 112 (S): 1.663 0.128 ----- -0.240 1.266 0.245 RESID 113 (N): 4.408 0.258 ----- -0.834 0.581 -0.662 RESID 114 (S): 3.499 0.063 ----- 0.195 -0.495 0.244 RESID 115 (Q): 2.927 0.174 ----- -2.284 1.144 -0.347 RESID 116 (T): 6.182 -0.240 ----- 2.801 -2.286 0.742 RESID 117 (D): 0.933 0.219 ----- -2.040 0.406 -0.531 RESID 118 (L): 3.113 -0.240 ----- 1.318 0.463 0.859 RESID 119 (E): 3.641 0.214 ----- -0.778 2.545 0.587 RESID 120 (H): 3.227 ----- ----- -1.163 -0.023 0.230 RESID 121 (H): ----- -0.846 ----- -0.165 -1.620 ----- RESID 122 (H): 3.888 -0.526 ----- 1.850 -3.700 0.232 RESID 123 (H): 2.490 -0.008 ----- -0.011 0.452 0.124 RESID 124 (H): 0.303 -0.236 ----- 0.739 0.683 0.167 DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 99 Average Difference: -0.289 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 114 Average Difference: 0.084 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 121 Average Difference: 0.148 +/- 1.581 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 117 Average Difference: 0.365 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 101 Average Difference: -0.003 +/- 0.662 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.270 2.090 RESID 3 (Q): HA 3.888 3.888 4.336 -0.448 RESID 3 (Q): CA 58.742 58.742 56.875 1.867 RESID 3 (Q): CB 28.383 28.383 28.826 -0.443 RESID 3 (Q): H 9.398 9.398 8.528 0.870 RESID 4 (E): N 119.689 119.689 119.396 0.293 RESID 4 (E): HA 4.674 4.674 4.217 0.457 RESID 4 (E): CA 57.807 57.807 57.571 0.236 RESID 4 (E): CB 28.700 28.700 28.848 -0.148 RESID 4 (E): H 7.464 7.464 8.824 -1.360 RESID 5 (L): N 114.872 114.872 122.341 -7.469 RESID 5 (L): HA 3.701 3.701 4.097 -0.396 RESID 5 (L): CA 57.738 57.738 58.116 -0.378 RESID 5 (L): CB 40.815 40.815 42.000 -1.185 RESID 5 (L): H 8.206 8.206 7.487 0.719 RESID 6 (S): N 109.762 109.762 113.804 -4.042 RESID 6 (S): HA 4.092 4.092 4.084 0.008 RESID 6 (S): CA 60.415 60.415 61.536 -1.121 RESID 6 (S): CB 63.391 63.391 62.558 0.833 RESID 6 (S): H 8.253 8.253 7.968 0.285 RESID 7 (Q): N 117.498 117.498 122.768 -5.270 RESID 7 (Q): HA 3.955 3.955 4.111 -0.156 RESID 7 (Q): CA 58.425 58.425 58.610 -0.185 RESID 7 (Q): CB 28.739 28.739 28.520 0.219 RESID 7 (Q): H 8.673 8.673 7.675 0.998 RESID 8 (H): HA 3.797 3.797 4.272 -0.475 RESID 8 (H): CA 59.055 59.055 59.618 -0.563 RESID 8 (H): CB 29.109 29.109 29.601 -0.492 RESID 9 (E): N 120.354 120.354 120.068 0.286 RESID 9 (E): HA 3.959 3.959 3.430 0.529 RESID 9 (E): CA 60.258 60.258 59.000 1.258 RESID 9 (E): CB 29.227 29.227 29.453 -0.226 RESID 9 (E): H 7.690 7.690 8.199 -0.509 RESID 10 (R): N 118.753 118.753 119.657 -0.904 RESID 10 (R): HA 4.099 4.099 3.923 0.176 RESID 10 (R): CA 58.221 58.221 59.321 -1.100 RESID 10 (R): CB 29.095 29.095 30.098 -1.002 RESID 10 (R): H 8.928 8.928 7.916 1.012 RESID 11 (Y): N 121.288 121.288 119.108 2.180 RESID 11 (Y): HA 4.189 4.189 4.241 -0.052 RESID 11 (Y): CA 61.236 61.236 61.837 -0.600 RESID 11 (Y): CB 37.861 37.861 38.288 -0.427 RESID 11 (Y): H 7.562 7.562 8.533 -0.971 RESID 12 (V): N 119.304 119.304 119.310 -0.006 RESID 12 (V): HA 3.083 3.083 3.656 -0.573 RESID 12 (V): CA 66.835 66.835 66.285 0.550 RESID 12 (V): CB 31.099 31.099 31.076 0.023 RESID 12 (V): H 8.075 8.075 7.809 0.266 RESID 13 (E): N 119.685 119.685 119.662 0.023 RESID 13 (E): HA 4.155 4.155 4.028 0.127 RESID 13 (E): CA 59.425 59.425 59.226 0.199 RESID 13 (E): CB 29.188 29.188 28.862 0.326 RESID 13 (E): H 8.278 8.278 7.682 0.596 RESID 14 (Q): N 119.682 119.682 120.158 -0.476 RESID 14 (Q): HA 3.656 3.656 4.061 -0.405 RESID 14 (Q): CA 59.969 59.969 58.861 1.108 RESID 14 (Q): CB 29.673 29.673 28.338 1.335 RESID 14 (Q): H 7.653 7.653 8.278 -0.625 RESID 15 (L): N 121.000 121.000 119.960 1.040 RESID 15 (L): HA 3.921 3.921 4.064 -0.143 RESID 15 (L): CA 58.455 58.455 57.950 0.505 RESID 15 (L): CB 40.760 40.760 41.332 -0.572 RESID 15 (L): H 8.402 8.402 8.640 -0.238 RESID 16 (K): HA 3.696 3.696 3.880 -0.184 RESID 16 (K): CA 60.258 60.258 60.242 0.015 RESID 16 (K): CB 32.135 32.135 32.273 -0.138 RESID 17 (Q): N 117.558 117.558 118.516 -0.958 RESID 17 (Q): HA 3.887 3.887 4.087 -0.200 RESID 17 (Q): CA 58.442 58.442 58.693 -0.251 RESID 17 (Q): CB 28.045 28.045 28.766 -0.721 RESID 17 (Q): H 7.849 7.849 7.861 -0.012 RESID 18 (A): N 120.288 120.288 123.213 -2.925 RESID 18 (A): HA 3.788 3.788 4.211 -0.423 RESID 18 (A): CA 54.893 54.893 54.888 0.005 RESID 18 (A): CB 17.396 17.396 18.678 -1.282 RESID 18 (A): H 8.504 8.504 8.437 0.067 RESID 19 (L): N 116.974 116.974 118.401 -1.427 RESID 19 (L): HA 3.759 3.759 4.091 -0.332 RESID 19 (L): CA 57.552 57.552 56.923 0.629 RESID 19 (L): CB 40.693 40.693 41.759 -1.066 RESID 19 (L): H 8.143 8.143 8.564 -0.421 RESID 20 (K): N 117.776 117.776 121.882 -4.106 RESID 20 (K): HA 3.955 3.955 4.112 -0.157 RESID 20 (K): CA 59.544 59.544 59.542 0.002 RESID 20 (K): CB 30.486 30.486 32.444 -1.958 RESID 20 (K): H 8.340 8.340 8.070 0.270 RESID 21 (T): N 116.373 116.373 111.951 4.422 RESID 21 (T): HA 4.107 4.107 4.223 -0.116 RESID 21 (T): CA 64.611 64.611 64.565 0.046 RESID 21 (T): CB 68.811 68.811 68.508 0.303 RESID 21 (T): H 7.302 7.302 7.925 -0.623 RESID 22 (R): N 118.647 118.647 120.510 -1.863 RESID 22 (R): HA 4.362 4.362 4.499 -0.137 RESID 22 (R): CA 54.065 54.065 55.621 -1.556 RESID 22 (R): CB 29.528 29.528 31.180 -1.652 RESID 22 (R): H 7.290 7.290 7.751 -0.461 RESID 23 (G): N 108.637 108.637 107.934 0.703 RESID 23 (G): CA 46.112 46.112 45.643 0.469 RESID 23 (G): H 7.881 7.881 7.693 0.188 RESID 24 (V): N 117.390 117.390 123.047 -5.657 RESID 24 (V): HA 4.014 4.014 3.880 0.134 RESID 24 (V): CA 61.668 61.668 62.083 -0.415 RESID 24 (V): CB 32.372 32.372 28.578 3.794 RESID 24 (V): H 7.333 7.333 7.601 -0.268 RESID 25 (K): N 127.322 127.322 119.241 8.081 RESID 25 (K): HA 4.332 4.332 3.852 0.480 RESID 25 (K): CA 55.762 55.762 57.880 -2.119 RESID 25 (K): CB 31.761 31.761 31.427 0.334 RESID 25 (K): H 8.722 8.722 8.252 0.470 RESID 26 (V): N 120.568 120.568 120.458 0.110 RESID 26 (V): HA 4.078 4.078 4.251 -0.173 RESID 26 (V): CA 60.665 60.665 60.720 -0.055 RESID 26 (V): CB 33.647 33.647 33.300 0.347 RESID 26 (V): H 7.119 7.119 8.204 -1.085 RESID 27 (K): N 125.675 125.675 123.619 2.056 RESID 27 (K): HA 4.326 4.326 4.333 -0.007 RESID 27 (K): CA 55.411 55.411 54.672 0.739 RESID 27 (K): CB 31.959 31.959 34.718 -2.759 RESID 27 (K): H 8.570 8.570 8.066 0.504 RESID 28 (Y): HA 4.017 4.017 4.613 -0.596 RESID 28 (Y): CA 56.412 56.412 58.332 -1.920 RESID 28 (Y): CB 40.840 40.840 39.221 1.619 RESID 29 (A): N 120.743 120.743 128.020 -7.277 RESID 29 (A): HA 3.668 3.668 4.218 -0.550 RESID 29 (A): CA 54.678 54.678 55.209 -0.531 RESID 29 (A): CB 18.000 18.000 19.283 -1.283 RESID 29 (A): H 8.323 8.323 8.882 -0.559 RESID 30 (D): N 117.202 117.202 117.363 -0.161 RESID 30 (D): HA 4.281 4.281 4.302 -0.021 RESID 30 (D): CA 56.553 56.553 56.062 0.491 RESID 30 (D): CB 39.807 39.807 40.026 -0.219 RESID 30 (D): H 6.872 6.872 8.424 -1.552 RESID 31 (L): N 122.273 122.273 119.791 2.482 RESID 31 (L): HA 3.546 3.546 4.407 -0.861 RESID 31 (L): CA 56.725 56.725 57.156 -0.431 RESID 31 (L): CB 40.658 40.658 42.470 -1.812 RESID 31 (L): H 7.433 7.433 7.728 -0.295 RESID 32 (L): N 123.376 123.376 118.193 5.183 RESID 32 (L): HA 3.615 3.615 4.116 -0.501 RESID 32 (L): CA 58.096 58.096 57.880 0.216 RESID 32 (L): CB 40.542 40.542 41.718 -1.175 RESID 32 (L): H 8.727 8.727 7.850 0.877 RESID 33 (K): N 118.078 118.078 120.709 -2.631 RESID 33 (K): HA 4.213 4.213 4.258 -0.045 RESID 33 (K): CA 59.098 59.098 59.439 -0.341 RESID 33 (K): CB 31.890 31.890 32.255 -0.365 RESID 33 (K): H 7.149 7.149 7.646 -0.497 RESID 34 (F): N 117.398 117.398 120.566 -3.168 RESID 34 (F): CA 56.695 56.695 60.123 -3.428 RESID 34 (F): CB 41.219 41.219 38.836 2.383 RESID 34 (F): H 7.633 7.633 8.299 -0.666 RESID 35 (F): HA 3.793 3.793 3.856 -0.063 RESID 35 (F): CA 61.592 61.592 61.942 -0.350 RESID 35 (F): CB 37.014 37.014 39.166 -2.152 RESID 36 (D): N 120.136 120.136 119.968 0.168 RESID 36 (D): HA 4.096 4.096 4.408 -0.312 RESID 36 (D): CA 56.941 56.941 57.606 -0.665 RESID 36 (D): CB 39.104 39.104 40.462 -1.358 RESID 36 (D): H 8.330 8.330 8.658 -0.328 RESID 37 (F): N 121.883 121.883 121.051 0.832 RESID 37 (F): HA 4.258 4.258 4.143 0.115 RESID 37 (F): CA 59.698 59.698 61.342 -1.644 RESID 37 (F): CB 40.185 40.185 39.286 0.899 RESID 37 (F): H 7.794 7.794 8.567 -0.773 RESID 38 (V): N 118.525 118.525 118.908 -0.383 RESID 38 (V): HA 3.039 3.039 3.805 -0.766 RESID 38 (V): CA 66.882 66.882 65.780 1.102 RESID 38 (V): CB 30.688 30.688 31.097 -0.409 RESID 38 (V): H 8.262 8.262 7.831 0.431 RESID 39 (K): HA 3.456 3.456 3.919 -0.463 RESID 39 (K): CA 59.054 59.054 59.026 0.028 RESID 39 (K): CB 31.696 31.696 32.174 -0.478 RESID 40 (D): HA 4.445 4.445 4.557 -0.112 RESID 40 (D): CA 56.985 56.985 56.320 0.665 RESID 40 (D): CB 40.692 40.692 41.693 -1.001 RESID 41 (I): N 120.641 120.641 119.005 1.636 RESID 41 (I): HA 4.025 4.025 4.029 -0.004 RESID 41 (I): CA 61.652 61.652 64.508 -2.856 RESID 41 (I): CB 38.064 38.064 38.536 -0.472 RESID 41 (I): H 8.788 8.788 8.134 0.654 RESID 42 (C): N 117.896 117.896 112.569 5.327 RESID 42 (C): CA 56.172 56.172 55.315 0.857 RESID 42 (C): CB 28.324 28.324 28.062 0.262 RESID 42 (C): H 7.180 7.180 7.478 -0.298 RESID 43 (P): HA 4.315 4.315 4.084 0.231 RESID 43 (P): CA 65.003 65.003 64.905 0.098 RESID 43 (P): CB 30.715 30.715 31.065 -0.350 RESID 44 (W): N 113.823 113.823 116.014 -2.191 RESID 44 (W): HA 4.305 4.305 4.431 -0.126 RESID 44 (W): CA 55.398 55.398 57.612 -2.214 RESID 44 (W): CB 27.811 27.811 29.462 -1.651 RESID 44 (W): H 6.591 6.591 7.791 -1.200 RESID 45 (F): N 123.100 123.100 116.224 6.876 RESID 45 (F): HA 4.001 4.001 5.005 -1.004 RESID 45 (F): CA 62.809 62.809 55.163 7.646 RESID 45 (F): CB 34.935 34.935 38.059 -3.123 RESID 45 (F): H 7.239 7.239 7.978 -0.739 RESID 46 (P): HA 4.012 4.012 4.259 -0.247 RESID 46 (P): CA 64.531 64.531 64.371 0.160 RESID 46 (P): CB 30.487 30.487 31.673 -1.186 RESID 47 (Q): N 114.502 114.502 116.263 -1.761 RESID 47 (Q): HA 3.937 3.937 4.171 -0.234 RESID 47 (Q): CA 58.404 58.404 57.734 0.670 RESID 47 (Q): CB 28.320 28.320 27.808 0.512 RESID 47 (Q): H 6.518 6.518 8.505 -1.987 RESID 48 (E): N 117.358 117.358 119.196 -1.838 RESID 48 (E): HA 4.038 4.038 4.241 -0.203 RESID 48 (E): CA 58.172 58.172 56.723 1.449 RESID 48 (E): CB 28.954 28.954 30.442 -1.488 RESID 48 (E): H 7.318 7.318 7.952 -0.634 RESID 49 (G): N 105.534 105.534 108.711 -3.177 RESID 49 (G): CA 47.303 47.303 45.861 1.442 RESID 49 (G): H 7.296 7.296 7.964 -0.668 RESID 50 (T): N 114.069 114.069 112.825 1.244 RESID 50 (T): HA 4.234 4.234 4.441 -0.207 RESID 50 (T): CA 61.683 61.683 60.395 1.288 RESID 50 (T): CB 70.718 70.718 70.926 -0.208 RESID 50 (T): H 7.597 7.597 7.589 0.008 RESID 51 (I): HA 4.125 4.125 4.388 -0.263 RESID 51 (I): CA 59.870 59.870 61.133 -1.263 RESID 51 (I): CB 35.288 35.288 39.150 -3.862 RESID 52 (D): N 121.791 121.791 124.926 -3.135 RESID 52 (D): HA 4.623 4.623 4.859 -0.236 RESID 52 (D): CA 51.732 51.732 52.977 -1.245 RESID 52 (D): CB 42.461 42.461 44.452 -1.991 RESID 52 (D): H 7.168 7.168 8.168 -1.000 RESID 53 (I): N 119.537 119.537 119.888 -0.351 RESID 53 (I): HA 4.135 4.135 4.628 -0.493 RESID 53 (I): CA 61.796 61.796 62.428 -0.631 RESID 53 (I): CB 37.815 37.815 39.654 -1.839 RESID 53 (I): H 8.336 8.336 8.448 -0.112 RESID 54 (K): N 123.592 123.592 122.273 1.319 RESID 54 (K): HA 4.105 4.105 4.234 -0.129 RESID 54 (K): CA 59.972 59.972 59.283 0.689 RESID 54 (K): CB 31.748 31.748 31.534 0.214 RESID 54 (K): H 8.104 8.104 8.518 -0.414 RESID 55 (R): N 120.511 120.511 119.370 1.141 RESID 55 (R): HA 4.301 4.301 4.161 0.140 RESID 55 (R): CA 59.903 59.903 59.062 0.841 RESID 55 (R): CB 30.056 30.056 29.334 0.722 RESID 55 (R): H 9.196 9.196 8.573 0.623 RESID 56 (W): N 120.681 120.681 123.242 -2.561 RESID 56 (W): HA 4.703 4.703 4.395 0.308 RESID 56 (W): CA 59.406 59.406 58.927 0.479 RESID 56 (W): CB 30.014 30.014 28.503 1.510 RESID 56 (W): H 8.899 8.899 8.181 0.718 RESID 57 (R): N 122.115 122.115 120.534 1.581 RESID 57 (R): HA 4.407 4.407 3.266 1.141 RESID 57 (R): CA 60.027 60.027 58.946 1.081 RESID 57 (R): CB 29.786 29.786 29.483 0.303 RESID 57 (R): H 9.210 9.210 7.831 1.379 RESID 58 (R): N 120.918 120.918 119.566 1.352 RESID 58 (R): CA 59.845 59.845 59.490 0.355 RESID 58 (R): CB 29.729 29.729 30.087 -0.358 RESID 58 (R): H 7.640 7.640 7.511 0.129 RESID 59 (V): HA 3.764 3.764 3.842 -0.078 RESID 59 (V): CA 66.000 66.000 65.542 0.458 RESID 59 (V): CB 30.832 30.832 31.794 -0.962 RESID 59 (V): H 7.916 7.916 7.839 0.077 RESID 60 (G): N 106.856 106.856 107.411 -0.555 RESID 60 (G): CA 46.081 46.081 47.341 -1.260 RESID 60 (G): H 7.623 7.623 8.458 -0.835 RESID 61 (D): N 123.308 123.308 122.589 0.719 RESID 61 (D): HA 4.225 4.225 4.891 -0.666 RESID 61 (D): CA 56.800 56.800 57.321 -0.520 RESID 61 (D): CB 39.484 39.484 40.825 -1.341 RESID 61 (D): H 8.203 8.203 8.010 0.193 RESID 62 (C): N 120.841 120.841 118.612 2.229 RESID 62 (C): HA 4.238 4.238 4.091 0.147 RESID 62 (C): CA 62.950 62.950 64.463 -1.513 RESID 62 (C): CB 26.503 26.503 27.621 -1.118 RESID 62 (C): H 7.795 7.795 7.717 0.078 RESID 63 (F): N 119.763 119.763 120.656 -0.893 RESID 63 (F): HA 4.278 4.278 4.223 0.055 RESID 63 (F): CA 58.657 58.657 61.936 -3.279 RESID 63 (F): CB 36.990 36.990 39.431 -2.441 RESID 63 (F): H 8.647 8.647 8.077 0.570 RESID 64 (Q): N 118.578 118.578 119.204 -0.626 RESID 64 (Q): HA 4.308 4.308 3.974 0.334 RESID 64 (Q): CA 59.333 59.333 58.391 0.942 RESID 64 (Q): CB 28.579 28.579 27.866 0.713 RESID 64 (Q): H 8.261 8.261 8.488 -0.227 RESID 65 (D): N 119.534 119.534 121.737 -2.203 RESID 65 (D): HA 4.484 4.484 4.351 0.133 RESID 65 (D): CA 57.329 57.329 57.303 0.026 RESID 65 (D): CB 39.671 39.671 40.913 -1.242 RESID 65 (D): H 8.338 8.338 8.472 -0.134 RESID 66 (Y): N 123.600 123.600 122.060 1.540 RESID 66 (Y): HA 4.502 4.502 4.047 0.455 RESID 66 (Y): CA 61.231 61.231 62.047 -0.816 RESID 66 (Y): CB 38.433 38.433 38.371 0.062 RESID 66 (Y): H 7.804 7.804 8.335 -0.531 RESID 67 (Y): N 122.825 122.825 118.802 4.023 RESID 67 (Y): HA 3.997 3.997 3.682 0.315 RESID 67 (Y): CA 61.903 61.903 60.859 1.044 RESID 67 (Y): CB 38.946 38.946 38.052 0.894 RESID 67 (Y): H 9.100 9.100 8.321 0.779 RESID 68 (N): N 118.826 118.826 116.640 2.186 RESID 68 (N): HA 4.283 4.283 4.105 0.178 RESID 68 (N): CA 55.432 55.432 55.360 0.072 RESID 68 (N): CB 37.876 37.876 38.374 -0.498 RESID 68 (N): H 8.853 8.853 8.261 0.593 RESID 69 (T): N 114.242 114.242 113.364 0.878 RESID 69 (T): HA 3.837 3.837 3.760 0.077 RESID 69 (T): CA 65.328 65.328 65.585 -0.257 RESID 69 (T): CB 69.249 69.249 68.568 0.681 RESID 69 (T): H 7.847 7.847 7.870 -0.023 RESID 70 (F): N 117.970 117.970 116.488 1.482 RESID 70 (F): HA 4.564 4.564 4.577 -0.013 RESID 70 (F): CA 58.242 58.242 57.281 0.961 RESID 70 (F): CB 41.074 41.074 39.944 1.130 RESID 70 (F): H 8.489 8.489 7.232 1.257 RESID 71 (G): N 109.516 109.516 106.941 2.575 RESID 71 (G): CA 45.032 45.032 44.340 0.692 RESID 71 (G): H 7.968 7.968 8.127 -0.159 RESID 72 (P): HA 4.711 4.711 4.346 0.365 RESID 72 (P): CA 63.297 63.297 62.599 0.698 RESID 72 (P): CB 31.744 31.744 32.198 -0.454 RESID 73 (E): N 117.720 117.720 123.832 -6.112 RESID 73 (E): HA 3.899 3.899 4.108 -0.209 RESID 73 (E): CA 58.736 58.736 58.690 0.046 RESID 73 (E): CB 28.863 28.863 30.168 -1.305 RESID 73 (E): H 8.586 8.586 8.801 -0.215 RESID 74 (K): N 116.974 116.974 117.665 -0.691 RESID 74 (K): HA 4.389 4.389 4.450 -0.061 RESID 74 (K): CA 55.185 55.185 56.416 -1.231 RESID 74 (K): CB 34.087 34.087 34.150 -0.063 RESID 74 (K): H 7.505 7.505 8.222 -0.717 RESID 75 (V): N 117.309 117.309 121.490 -4.181 RESID 75 (V): HA 4.313 4.313 4.453 -0.140 RESID 75 (V): CA 62.045 62.045 60.156 1.889 RESID 75 (V): CB 31.984 31.984 33.072 -1.088 RESID 75 (V): H 7.402 7.402 7.747 -0.345 RESID 76 (P): HA 4.562 4.562 4.670 -0.108 RESID 76 (P): CA 61.687 61.687 62.993 -1.306 RESID 76 (P): CB 31.731 31.731 32.743 -1.012 RESID 77 (V): N 120.870 120.870 123.829 -2.959 RESID 77 (V): HA 3.828 3.828 4.230 -0.402 RESID 77 (V): CA 65.838 65.838 64.068 1.770 RESID 77 (V): CB 31.387 31.387 32.185 -0.798 RESID 77 (V): H 8.473 8.473 8.733 -0.260 RESID 78 (I): HA 3.852 3.852 3.884 -0.032 RESID 78 (I): CA 61.125 61.125 64.385 -3.260 RESID 78 (I): CB 37.135 37.135 37.177 -0.042 RESID 78 (I): H 8.388 8.388 8.133 0.255 RESID 79 (A): N 123.960 123.960 123.334 0.626 RESID 79 (A): HA 3.890 3.890 4.191 -0.301 RESID 79 (A): CA 54.889 54.889 54.414 0.475 RESID 79 (A): CB 17.623 17.623 18.396 -0.773 RESID 79 (A): H 7.953 7.953 7.692 0.261 RESID 80 (F): N 114.330 114.330 114.646 -0.316 RESID 80 (F): HA 4.431 4.431 4.562 -0.131 RESID 80 (F): CA 61.312 61.312 60.147 1.165 RESID 80 (F): CB 37.656 37.656 39.223 -1.567 RESID 80 (F): H 7.499 7.499 8.194 -0.695 RESID 81 (S): N 115.971 115.971 115.749 0.222 RESID 81 (S): HA 4.206 4.206 4.436 -0.230 RESID 81 (S): CA 58.432 58.432 59.740 -1.308 RESID 81 (S): CB 63.575 63.575 63.289 0.286 RESID 81 (S): H 8.225 8.225 7.804 0.421 RESID 82 (Y): N 121.997 121.997 123.104 -1.107 RESID 82 (Y): HA 4.447 4.447 4.210 0.237 RESID 82 (Y): CA 55.885 55.885 60.312 -4.427 RESID 82 (Y): CB 37.838 37.838 38.457 -0.619 RESID 82 (Y): H 8.378 8.378 7.878 0.500 RESID 83 (W): N 120.268 120.268 118.587 1.681 RESID 83 (W): CA 57.393 57.393 60.196 -2.803 RESID 83 (W): CB 28.894 28.894 28.586 0.308 RESID 83 (W): H 8.546 8.546 8.422 0.124 RESID 84 (N): HA 4.220 4.220 4.525 -0.305 RESID 84 (N): CA 56.629 56.629 56.705 -0.076 RESID 84 (N): CB 39.065 39.065 38.230 0.835 RESID 85 (L): HA 4.046 4.046 4.189 -0.143 RESID 85 (L): CA 58.142 58.142 57.143 0.999 RESID 85 (L): CB 41.692 41.692 42.080 -0.387 RESID 86 (I): N 117.000 117.000 120.366 -3.366 RESID 86 (I): HA 3.446 3.446 3.579 -0.133 RESID 86 (I): CA 61.283 61.283 63.681 -2.398 RESID 86 (I): CB 34.412 34.412 36.134 -1.722 RESID 86 (I): H 7.882 7.882 7.866 0.016 RESID 87 (K): HA 3.226 3.226 4.049 -0.823 RESID 87 (K): CA 59.996 59.996 59.711 0.285 RESID 87 (K): CB 31.050 31.050 32.342 -1.292 RESID 88 (E): N 116.404 116.404 118.965 -2.561 RESID 88 (E): HA 3.847 3.847 4.309 -0.462 RESID 88 (E): CA 58.911 58.911 58.108 0.802 RESID 88 (E): CB 28.969 28.969 29.743 -0.774 RESID 88 (E): H 7.689 7.689 7.720 -0.031 RESID 89 (L): N 118.193 118.193 121.718 -3.525 RESID 89 (L): HA 3.889 3.889 4.166 -0.277 RESID 89 (L): CA 57.963 57.963 57.283 0.680 RESID 89 (L): CB 41.300 41.300 41.966 -0.666 RESID 89 (L): H 7.415 7.415 7.967 -0.552 RESID 90 (I): N 115.471 115.471 120.903 -5.432 RESID 90 (I): HA 3.418 3.418 3.636 -0.218 RESID 90 (I): CA 64.908 64.908 64.244 0.664 RESID 90 (I): CB 37.594 37.594 37.668 -0.074 RESID 90 (I): H 7.718 7.718 7.750 -0.032 RESID 91 (D): HA 3.720 3.720 4.421 -0.701 RESID 91 (D): CA 57.664 57.664 57.277 0.387 RESID 91 (D): CB 40.532 40.532 40.837 -0.305 RESID 92 (K): N 119.253 119.253 118.116 1.137 RESID 92 (K): CA 58.897 58.897 55.991 2.906 RESID 92 (K): CB 31.988 31.988 31.913 0.075 RESID 92 (K): H 7.869 7.869 7.915 -0.046 RESID 93 (K): HA 4.531 4.531 4.043 0.488 RESID 93 (K): CA 55.258 55.258 58.885 -3.627 RESID 93 (K): CB 32.169 32.169 32.058 0.111 RESID 94 (E): N 116.729 116.729 120.875 -4.146 RESID 94 (E): HA 4.133 4.133 4.082 0.051 RESID 94 (E): CA 59.319 59.319 59.254 0.065 RESID 94 (E): CB 27.375 27.375 29.364 -1.989 RESID 94 (E): H 8.393 8.393 7.707 0.686 RESID 95 (V): N 121.696 121.696 116.948 4.748 RESID 95 (V): HA 4.482 4.482 3.882 0.600 RESID 95 (V): CA 66.721 66.721 63.406 3.315 RESID 95 (V): CB 33.894 33.894 32.549 1.345 RESID 95 (V): H 7.923 7.923 7.775 0.148 RESID 97 (P): HA 4.358 4.358 4.824 -0.466 RESID 97 (P): CA 62.607 62.607 62.432 0.174 RESID 97 (P): CB 31.874 31.874 32.819 -0.945 RESID 98 (Q): N 117.731 117.731 118.921 -1.190 RESID 98 (Q): HA 3.925 3.925 4.098 -0.173 RESID 98 (Q): CA 58.608 58.608 58.313 0.295 RESID 98 (Q): CB 28.521 28.521 27.835 0.685 RESID 98 (Q): H 8.359 8.359 8.595 -0.236 RESID 99 (V): N 121.326 121.326 118.709 2.617 RESID 99 (V): HA 3.420 3.420 3.726 -0.306 RESID 99 (V): CA 66.404 66.404 66.363 0.041 RESID 99 (V): CB 31.619 31.619 31.560 0.059 RESID 99 (V): H 7.901 7.901 8.270 -0.369 RESID 100 (M): N 120.447 120.447 116.544 3.903 RESID 100 (M): HA 3.812 3.812 4.315 -0.503 RESID 100 (M): CA 59.297 59.297 58.198 1.099 RESID 100 (M): CB 32.099 32.099 32.983 -0.884 RESID 100 (M): H 7.509 7.509 7.484 0.025 RESID 101 (A): N 119.458 119.458 121.564 -2.106 RESID 101 (A): HA 4.210 4.210 4.135 0.075 RESID 101 (A): CA 54.752 54.752 54.242 0.510 RESID 101 (A): CB 17.521 17.521 18.457 -0.936 RESID 101 (A): H 7.889 7.889 7.577 0.312 RESID 102 (A): N 119.627 119.627 120.906 -1.279 RESID 102 (A): HA 3.993 3.993 4.187 -0.194 RESID 102 (A): CA 54.888 54.888 54.381 0.507 RESID 102 (A): CB 17.344 17.344 18.485 -1.141 RESID 102 (A): H 7.563 7.563 8.372 -0.809 RESID 103 (V): N 122.690 122.690 118.648 4.042 RESID 103 (V): HA 4.073 4.073 3.934 0.139 RESID 103 (V): CA 61.685 61.685 65.898 -4.213 RESID 103 (V): CB 33.222 33.222 31.252 1.970 RESID 103 (V): H 8.828 8.828 7.956 0.872 RESID 104 (A): N 128.041 128.041 118.158 9.883 RESID 104 (A): HA 4.269 4.269 4.231 0.038 RESID 104 (A): CA 52.141 52.141 53.849 -1.708 RESID 104 (A): CB 18.940 18.940 18.205 0.735 RESID 104 (A): H 8.367 8.367 7.429 0.938 RESID 105 (Q): N 120.265 120.265 115.051 5.214 RESID 105 (Q): CA 56.931 56.931 56.753 0.178 RESID 105 (Q): CB 29.020 29.020 31.369 -2.349 RESID 105 (Q): H 8.356 8.356 7.572 0.784 RESID 106 (T): HA 4.320 4.320 4.194 0.126 RESID 106 (T): CA 61.346 61.346 64.747 -3.401 RESID 106 (T): CB 69.293 69.293 69.414 -0.121 RESID 107 (E): N 122.706 122.706 119.098 3.608 RESID 107 (E): HA 4.182 4.182 4.480 -0.298 RESID 107 (E): CA 56.576 56.576 56.924 -0.348 RESID 107 (E): CB 29.936 29.936 32.119 -2.183 RESID 107 (E): H 8.404 8.404 7.536 0.868 RESID 108 (E): N 122.034 122.034 117.189 4.845 RESID 108 (E): HA 4.161 4.161 4.000 0.161 RESID 108 (E): CA 56.649 56.649 57.076 -0.427 RESID 108 (E): CB 29.676 29.676 29.407 0.269 RESID 108 (E): H 7.341 7.341 7.975 -0.634 RESID 109 (I): N 122.151 122.151 116.772 5.379 RESID 109 (I): HA 4.047 4.047 4.126 -0.079 RESID 109 (I): CA 61.565 61.565 63.363 -1.798 RESID 109 (I): CB 38.104 38.104 37.993 0.111 RESID 109 (I): H 8.058 8.058 8.717 -0.659 RESID 110 (L): N 122.427 122.427 120.312 2.115 RESID 110 (L): HA 4.276 4.276 4.158 0.118 RESID 110 (L): CA 55.151 55.151 56.468 -1.317 RESID 110 (L): CB 32.255 32.255 41.135 -8.880 RESID 110 (L): H 8.194 8.194 7.867 0.327 RESID 111 (K): HA 4.247 4.247 4.081 0.166 RESID 111 (K): CA 56.137 56.137 58.028 -1.891 RESID 111 (K): CB 32.569 32.569 32.523 0.046 RESID 112 (S): N 116.453 116.453 112.059 4.394 RESID 112 (S): HA 4.175 4.175 4.095 0.080 RESID 112 (S): CA 58.311 58.311 59.525 -1.214 RESID 112 (S): CB 63.441 63.441 62.739 0.703 RESID 112 (S): H 8.204 8.204 8.050 0.154 RESID 113 (N): N 119.747 119.747 115.178 4.569 RESID 113 (N): HA 4.644 4.644 4.780 -0.136 RESID 113 (N): CA 53.645 53.645 52.748 0.897 RESID 113 (N): CB 38.646 38.646 39.562 -0.916 RESID 113 (N): H 7.944 7.944 7.847 0.097 RESID 114 (S): N 115.433 115.433 113.716 1.717 RESID 114 (S): HA 4.336 4.336 4.585 -0.249 RESID 114 (S): CA 58.711 58.711 58.913 -0.202 RESID 114 (S): CB 63.308 63.308 63.147 0.161 RESID 114 (S): H 7.962 7.962 8.262 -0.300 RESID 115 (Q): N 121.682 121.682 120.422 1.260 RESID 115 (Q): HA 4.274 4.274 4.425 -0.151 RESID 115 (Q): CA 56.193 56.193 56.008 0.185 RESID 115 (Q): CB 28.807 28.807 31.166 -2.359 RESID 115 (Q): H 8.207 8.207 8.519 -0.312 RESID 116 (T): N 114.715 114.715 107.002 7.713 RESID 116 (T): HA 4.225 4.225 4.733 -0.508 RESID 116 (T): CA 62.109 62.109 60.120 1.989 RESID 116 (T): CB 69.336 69.336 71.915 -2.579 RESID 116 (T): H 8.062 8.062 7.648 0.414 RESID 117 (D): N 122.602 122.602 121.161 1.441 RESID 117 (D): HA 4.568 4.568 4.212 0.356 RESID 117 (D): CA 54.204 54.204 56.483 -2.280 RESID 117 (D): CB 40.665 40.665 39.995 0.670 RESID 117 (D): H 8.065 8.065 8.660 -0.595 RESID 118 (L): N 122.140 122.140 118.624 3.516 RESID 118 (L): HA 4.155 4.155 3.932 0.223 RESID 118 (L): CA 55.423 55.423 55.388 0.035 RESID 118 (L): CB 41.873 41.873 41.898 -0.025 RESID 118 (L): H 8.085 8.085 7.946 0.139 RESID 119 (E): N 119.672 119.672 116.569 3.103 RESID 119 (E): HA 4.068 4.068 3.599 0.469 RESID 119 (E): CA 56.565 56.565 57.895 -1.330 RESID 119 (E): CB 29.572 29.572 27.447 2.125 RESID 119 (E): H 8.143 8.143 7.908 0.235 RESID 120 (H): N 118.301 118.301 118.973 -0.672 RESID 120 (H): CA 55.883 55.883 54.925 0.958 RESID 120 (H): CB 29.270 29.270 28.639 0.631 RESID 120 (H): H 8.107 8.107 7.152 0.955 RESID 121 (H): HA 4.008 4.008 4.320 -0.312 RESID 121 (H): CA 55.166 55.166 57.236 -2.070 RESID 121 (H): CB 28.759 28.759 26.464 2.295 RESID 122 (H): N 122.407 122.407 118.229 4.178 RESID 122 (H): HA 4.218 4.218 4.773 -0.555 RESID 122 (H): CA 56.081 56.081 53.546 2.535 RESID 122 (H): CB 29.371 29.371 33.460 -4.089 RESID 122 (H): H 8.489 8.489 8.108 0.381 RESID 123 (H): N 122.868 122.868 120.141 2.727 RESID 123 (H): HA 4.387 4.387 4.402 -0.015 RESID 123 (H): CA 56.310 56.310 56.062 0.248 RESID 123 (H): CB 29.502 29.502 29.707 -0.205 RESID 123 (H): H 8.596 8.596 8.612 -0.016 RESID 124 (H): N 123.734 123.734 124.937 -1.203 RESID 124 (H): HA 4.557 4.557 4.859 -0.302 RESID 124 (H): CA 55.385 55.385 54.740 0.645 RESID 124 (H): CB 29.358 29.358 27.813 1.545 RESID 124 (H): H 8.255 8.255 8.432 -0.177 N HA C CA CB H RESID 4 (E): 0.293 0.457 ----- 0.236 -0.148 -1.360 RESID 5 (L): -7.469 -0.396 ----- -0.378 -1.185 0.719 RESID 6 (S): -4.042 0.008 ----- -1.121 0.833 0.285 RESID 7 (Q): -5.270 -0.156 ----- -0.185 0.219 0.998 RESID 8 (H): ----- -0.475 ----- -0.563 -0.492 ----- RESID 9 (E): 0.286 0.529 ----- 1.258 -0.226 -0.509 RESID 10 (R): -0.904 0.176 ----- -1.100 -1.002 1.012 RESID 11 (Y): 2.180 -0.052 ----- -0.600 -0.427 -0.971 RESID 12 (V): -0.006 -0.573 ----- 0.550 0.023 0.266 RESID 13 (E): 0.023 0.127 ----- 0.199 0.326 0.596 RESID 14 (Q): -0.476 -0.405 ----- 1.108 1.335 -0.625 RESID 15 (L): 1.040 -0.143 ----- 0.505 -0.572 -0.238 RESID 16 (K): ----- -0.184 ----- 0.015 -0.138 ----- RESID 17 (Q): -0.958 -0.200 ----- -0.251 -0.721 -0.012 RESID 18 (A): -2.925 -0.423 ----- 0.005 -1.282 0.067 RESID 19 (L): -1.427 -0.332 ----- 0.629 -1.066 -0.421 RESID 20 (K): -4.106 -0.157 ----- 0.002 -1.958 0.270 RESID 21 (T): 4.422 -0.116 ----- 0.046 0.303 -0.623 RESID 22 (R): -1.863 -0.137 ----- -1.556 -1.652 -0.461 RESID 23 (G): 0.703 ----- ----- 0.469 ----- 0.188 RESID 24 (V): -5.657 0.134 ----- -0.415 3.794 -0.268 RESID 25 (K): 8.081 0.480 ----- -2.119 0.334 0.470 RESID 26 (V): 0.110 -0.173 ----- -0.055 0.347 -1.085 RESID 27 (K): 2.056 -0.007 ----- 0.739 -2.759 0.504 RESID 28 (Y): ----- -0.596 ----- -1.920 1.619 ----- RESID 29 (A): -7.277 -0.550 ----- -0.531 -1.283 -0.559 RESID 30 (D): -0.161 -0.021 ----- 0.491 -0.219 -1.552 RESID 31 (L): 2.482 -0.861 ----- -0.431 -1.812 -0.295 RESID 32 (L): 5.183 -0.501 ----- 0.216 -1.175 0.877 RESID 33 (K): -2.631 -0.045 ----- -0.341 -0.365 -0.497 RESID 34 (F): -3.168 ----- ----- -3.428 2.383 -0.666 RESID 35 (F): ----- -0.063 ----- -0.350 -2.152 ----- RESID 36 (D): 0.168 -0.312 ----- -0.665 -1.358 -0.328 RESID 37 (F): 0.832 0.115 ----- -1.644 0.899 -0.773 RESID 38 (V): -0.383 -0.766 ----- 1.102 -0.409 0.431 RESID 39 (K): ----- -0.463 ----- 0.028 -0.478 ----- RESID 40 (D): ----- -0.112 ----- 0.665 -1.001 ----- RESID 41 (I): 1.636 -0.004 ----- -2.856 -0.472 0.654 RESID 42 (C): 5.327 ----- ----- 0.857 0.262 -0.298 RESID 43 (P): ----- 0.231 ----- 0.098 -0.350 ----- RESID 44 (W): -2.191 -0.126 ----- -2.214 -1.651 -1.200 RESID 45 (F): 6.876 -1.004 ----- 7.646 -3.123 -0.739 RESID 46 (P): ----- -0.247 ----- 0.160 -1.186 ----- RESID 47 (Q): -1.761 -0.234 ----- 0.670 0.512 -1.987 RESID 48 (E): -1.838 -0.203 ----- 1.449 -1.488 -0.634 RESID 49 (G): -3.177 ----- ----- 1.442 ----- -0.668 RESID 50 (T): 1.244 -0.207 ----- 1.288 -0.208 0.008 RESID 51 (I): ----- -0.263 ----- -1.263 -3.862 ----- RESID 52 (D): -3.135 -0.236 ----- -1.245 -1.991 -1.000 RESID 53 (I): -0.351 -0.493 ----- -0.631 -1.839 -0.112 RESID 54 (K): 1.319 -0.129 ----- 0.689 0.214 -0.414 RESID 55 (R): 1.141 0.140 ----- 0.841 0.722 0.623 RESID 56 (W): -2.561 0.308 ----- 0.479 1.510 0.718 RESID 57 (R): 1.581 1.141 ----- 1.081 0.303 1.379 RESID 58 (R): 1.352 ----- ----- 0.355 -0.358 0.129 RESID 59 (V): ----- -0.078 ----- 0.458 -0.962 0.077 RESID 60 (G): -0.555 ----- ----- -1.260 ----- -0.835 RESID 61 (D): 0.719 -0.666 ----- -0.520 -1.341 0.193 RESID 62 (C): 2.229 0.147 ----- -1.513 -1.118 0.078 RESID 63 (F): -0.893 0.055 ----- -3.279 -2.441 0.570 RESID 64 (Q): -0.626 0.334 ----- 0.942 0.713 -0.227 RESID 65 (D): -2.203 0.133 ----- 0.026 -1.242 -0.134 RESID 66 (Y): 1.540 0.455 ----- -0.816 0.062 -0.531 RESID 67 (Y): 4.023 0.315 ----- 1.044 0.894 0.779 RESID 68 (N): 2.186 0.178 ----- 0.072 -0.498 0.593 RESID 69 (T): 0.878 0.077 ----- -0.257 0.681 -0.023 RESID 70 (F): 1.482 -0.013 ----- 0.961 1.130 1.257 RESID 71 (G): 2.575 ----- ----- 0.692 ----- -0.159 RESID 72 (P): ----- 0.365 ----- 0.698 -0.454 ----- RESID 73 (E): -6.112 -0.209 ----- 0.046 -1.305 -0.215 RESID 74 (K): -0.691 -0.061 ----- -1.231 -0.063 -0.717 RESID 75 (V): -4.181 -0.140 ----- 1.889 -1.088 -0.345 RESID 76 (P): ----- -0.108 ----- -1.306 -1.012 ----- RESID 77 (V): -2.959 -0.402 ----- 1.770 -0.798 -0.260 RESID 78 (I): ----- -0.032 ----- -3.260 -0.042 0.255 RESID 79 (A): 0.626 -0.301 ----- 0.475 -0.773 0.261 RESID 80 (F): -0.316 -0.131 ----- 1.165 -1.567 -0.695 RESID 81 (S): 0.222 -0.230 ----- -1.308 0.286 0.421 RESID 82 (Y): -1.107 0.237 ----- -4.427 -0.619 0.500 RESID 83 (W): 1.681 ----- ----- -2.803 0.308 0.124 RESID 84 (N): ----- -0.305 ----- -0.076 0.835 ----- RESID 85 (L): ----- -0.143 ----- 0.999 -0.387 ----- RESID 86 (I): -3.366 -0.133 ----- -2.398 -1.722 0.016 RESID 87 (K): ----- -0.823 ----- 0.285 -1.292 ----- RESID 88 (E): -2.561 -0.462 ----- 0.802 -0.774 -0.031 RESID 89 (L): -3.525 -0.277 ----- 0.680 -0.666 -0.552 RESID 90 (I): -5.432 -0.218 ----- 0.664 -0.074 -0.032 RESID 91 (D): ----- -0.701 ----- 0.387 -0.305 ----- RESID 92 (K): 1.137 ----- ----- 2.906 0.075 -0.046 RESID 93 (K): ----- 0.488 ----- -3.627 0.111 ----- RESID 94 (E): -4.146 0.051 ----- 0.065 -1.989 0.686 RESID 95 (V): 4.748 0.600 ----- 3.315 1.345 0.148 RESID 97 (P): ----- -0.466 ----- 0.174 -0.945 ----- RESID 98 (Q): -1.190 -0.173 ----- 0.295 0.685 -0.236 RESID 99 (V): 2.617 -0.306 ----- 0.041 0.059 -0.369 RESID 100 (M): 3.903 -0.503 ----- 1.099 -0.884 0.025 RESID 101 (A): -2.106 0.075 ----- 0.510 -0.936 0.312 RESID 102 (A): -1.279 -0.194 ----- 0.507 -1.141 -0.809 RESID 103 (V): 4.042 0.139 ----- -4.213 1.970 0.872 RESID 104 (A): 9.883 0.038 ----- -1.708 0.735 0.938 RESID 105 (Q): 5.214 ----- ----- 0.178 -2.349 0.784 RESID 106 (T): ----- 0.126 ----- -3.401 -0.121 ----- RESID 107 (E): 3.608 -0.298 ----- -0.348 -2.183 0.868 RESID 108 (E): 4.845 0.161 ----- -0.427 0.269 -0.634 RESID 109 (I): 5.379 -0.079 ----- -1.798 0.111 -0.659 RESID 110 (L): 2.115 0.118 ----- -1.317 -8.880 0.327 RESID 111 (K): ----- 0.166 ----- -1.891 0.046 ----- RESID 112 (S): 4.394 0.080 ----- -1.214 0.703 0.154 RESID 113 (N): 4.569 -0.136 ----- 0.897 -0.916 0.097 RESID 114 (S): 1.717 -0.249 ----- -0.202 0.161 -0.300 RESID 115 (Q): 1.260 -0.151 ----- 0.185 -2.359 -0.312 RESID 116 (T): 7.713 -0.508 ----- 1.989 -2.579 0.414 RESID 117 (D): 1.441 0.356 ----- -2.280 0.670 -0.595 RESID 118 (L): 3.516 0.223 ----- 0.035 -0.025 0.139 RESID 119 (E): 3.103 0.469 ----- -1.330 2.125 0.235 RESID 120 (H): -0.672 ----- ----- 0.958 0.631 0.955 RESID 121 (H): ----- -0.312 ----- -2.070 2.295 ----- RESID 122 (H): 4.178 -0.555 ----- 2.535 -4.089 0.381 RESID 123 (H): 2.727 -0.015 ----- 0.248 -0.205 -0.016 RESID 124 (H): -1.203 -0.302 ----- 0.645 1.545 -0.177 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 99 Average Difference: -0.423 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 114 Average Difference: 0.108 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.588 ppm Count: 121 Average Difference: 0.151 +/- 1.587 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 117 Average Difference: 0.484 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 101 Average Difference: 0.036 +/- 0.630 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.054 2.306 RESID 3 (Q): HA 3.888 3.888 4.364 -0.476 RESID 3 (Q): CA 58.742 58.742 56.489 2.253 RESID 3 (Q): CB 28.383 28.383 29.100 -0.717 RESID 3 (Q): H 9.398 9.398 8.382 1.016 RESID 4 (E): N 119.689 119.689 120.204 -0.515 RESID 4 (E): HA 4.674 4.674 4.147 0.527 RESID 4 (E): CA 57.807 57.807 57.829 -0.022 RESID 4 (E): CB 28.700 28.700 28.720 -0.020 RESID 4 (E): H 7.464 7.464 8.804 -1.340 RESID 5 (L): N 114.872 114.872 121.118 -6.246 RESID 5 (L): HA 3.701 3.701 4.113 -0.412 RESID 5 (L): CA 57.738 57.738 57.951 -0.213 RESID 5 (L): CB 40.815 40.815 41.909 -1.094 RESID 5 (L): H 8.206 8.206 7.714 0.492 RESID 6 (S): N 109.762 109.762 113.188 -3.426 RESID 6 (S): HA 4.092 4.092 4.133 -0.041 RESID 6 (S): CA 60.415 60.415 61.720 -1.305 RESID 6 (S): CB 63.391 63.391 62.605 0.786 RESID 6 (S): H 8.253 8.253 8.366 -0.113 RESID 7 (Q): N 117.498 117.498 122.624 -5.126 RESID 7 (Q): HA 3.955 3.955 4.185 -0.230 RESID 7 (Q): CA 58.425 58.425 58.622 -0.197 RESID 7 (Q): CB 28.739 28.739 28.438 0.301 RESID 7 (Q): H 8.673 8.673 7.892 0.781 RESID 8 (H): HA 3.797 3.797 4.408 -0.611 RESID 8 (H): CA 59.055 59.055 59.161 -0.106 RESID 8 (H): CB 29.109 29.109 30.102 -0.993 RESID 9 (E): N 120.354 120.354 120.084 0.270 RESID 9 (E): HA 3.959 3.959 3.979 -0.020 RESID 9 (E): CA 60.258 60.258 59.719 0.539 RESID 9 (E): CB 29.227 29.227 29.619 -0.392 RESID 9 (E): H 7.690 7.690 8.628 -0.938 RESID 10 (R): N 118.753 118.753 119.656 -0.903 RESID 10 (R): HA 4.099 4.099 4.022 0.077 RESID 10 (R): CA 58.221 58.221 59.449 -1.228 RESID 10 (R): CB 29.095 29.095 30.192 -1.097 RESID 10 (R): H 8.928 8.928 8.207 0.721 RESID 11 (Y): N 121.288 121.288 119.153 2.135 RESID 11 (Y): HA 4.189 4.189 4.275 -0.086 RESID 11 (Y): CA 61.236 61.236 62.284 -1.048 RESID 11 (Y): CB 37.861 37.861 38.579 -0.718 RESID 11 (Y): H 7.562 7.562 8.738 -1.176 RESID 12 (V): N 119.304 119.304 119.808 -0.504 RESID 12 (V): HA 3.083 3.083 3.736 -0.653 RESID 12 (V): CA 66.835 66.835 66.457 0.378 RESID 12 (V): CB 31.099 31.099 31.265 -0.166 RESID 12 (V): H 8.075 8.075 8.171 -0.096 RESID 13 (E): N 119.685 119.685 119.644 0.041 RESID 13 (E): HA 4.155 4.155 4.039 0.116 RESID 13 (E): CA 59.425 59.425 59.359 0.066 RESID 13 (E): CB 29.188 29.188 28.892 0.296 RESID 13 (E): H 8.278 8.278 7.825 0.453 RESID 14 (Q): N 119.682 119.682 120.120 -0.438 RESID 14 (Q): HA 3.656 3.656 4.045 -0.389 RESID 14 (Q): CA 59.969 59.969 58.591 1.378 RESID 14 (Q): CB 29.673 29.673 28.155 1.518 RESID 14 (Q): H 7.653 7.653 8.203 -0.550 RESID 15 (L): N 121.000 121.000 119.362 1.638 RESID 15 (L): HA 3.921 3.921 4.098 -0.177 RESID 15 (L): CA 58.455 58.455 57.439 1.016 RESID 15 (L): CB 40.760 40.760 41.271 -0.511 RESID 15 (L): H 8.402 8.402 8.594 -0.192 RESID 16 (K): HA 3.696 3.696 3.861 -0.165 RESID 16 (K): CA 60.258 60.258 60.375 -0.117 RESID 16 (K): CB 32.135 32.135 32.272 -0.137 RESID 17 (Q): N 117.558 117.558 118.457 -0.899 RESID 17 (Q): HA 3.887 3.887 4.065 -0.178 RESID 17 (Q): CA 58.442 58.442 58.691 -0.249 RESID 17 (Q): CB 28.045 28.045 28.696 -0.651 RESID 17 (Q): H 7.849 7.849 7.946 -0.097 RESID 18 (A): N 120.288 120.288 122.977 -2.689 RESID 18 (A): HA 3.788 3.788 4.175 -0.387 RESID 18 (A): CA 54.893 54.893 54.809 0.084 RESID 18 (A): CB 17.396 17.396 18.623 -1.227 RESID 18 (A): H 8.504 8.504 8.271 0.233 RESID 19 (L): N 116.974 116.974 118.184 -1.210 RESID 19 (L): HA 3.759 3.759 4.046 -0.287 RESID 19 (L): CA 57.552 57.552 57.012 0.540 RESID 19 (L): CB 40.693 40.693 41.816 -1.123 RESID 19 (L): H 8.143 8.143 8.321 -0.178 RESID 20 (K): N 117.776 117.776 121.099 -3.323 RESID 20 (K): HA 3.955 3.955 4.063 -0.108 RESID 20 (K): CA 59.544 59.544 59.903 -0.359 RESID 20 (K): CB 30.486 30.486 32.536 -2.050 RESID 20 (K): H 8.340 8.340 8.110 0.230 RESID 21 (T): N 116.373 116.373 111.242 5.131 RESID 21 (T): HA 4.107 4.107 4.186 -0.079 RESID 21 (T): CA 64.611 64.611 64.358 0.253 RESID 21 (T): CB 68.811 68.811 68.507 0.304 RESID 21 (T): H 7.302 7.302 7.904 -0.602 RESID 22 (R): N 118.647 118.647 119.582 -0.935 RESID 22 (R): HA 4.362 4.362 4.450 -0.088 RESID 22 (R): CA 54.065 54.065 55.882 -1.817 RESID 22 (R): CB 29.528 29.528 30.994 -1.466 RESID 22 (R): H 7.290 7.290 7.723 -0.433 RESID 23 (G): N 108.637 108.637 107.768 0.869 RESID 23 (G): CA 46.112 46.112 45.500 0.612 RESID 23 (G): H 7.881 7.881 7.749 0.132 RESID 24 (V): N 117.390 117.390 123.285 -5.895 RESID 24 (V): HA 4.014 4.014 3.794 0.220 RESID 24 (V): CA 61.668 61.668 62.751 -1.083 RESID 24 (V): CB 32.372 32.372 29.195 3.177 RESID 24 (V): H 7.333 7.333 7.551 -0.218 RESID 25 (K): N 127.322 127.322 120.178 7.144 RESID 25 (K): HA 4.332 4.332 3.875 0.457 RESID 25 (K): CA 55.762 55.762 57.641 -1.879 RESID 25 (K): CB 31.761 31.761 31.544 0.217 RESID 25 (K): H 8.722 8.722 8.324 0.398 RESID 26 (V): N 120.568 120.568 119.586 0.982 RESID 26 (V): HA 4.078 4.078 4.267 -0.189 RESID 26 (V): CA 60.665 60.665 61.340 -0.675 RESID 26 (V): CB 33.647 33.647 34.120 -0.473 RESID 26 (V): H 7.119 7.119 8.240 -1.121 RESID 27 (K): N 125.675 125.675 123.807 1.868 RESID 27 (K): HA 4.326 4.326 4.371 -0.045 RESID 27 (K): CA 55.411 55.411 54.953 0.458 RESID 27 (K): CB 31.959 31.959 34.633 -2.675 RESID 27 (K): H 8.570 8.570 7.989 0.581 RESID 28 (Y): HA 4.017 4.017 4.600 -0.583 RESID 28 (Y): CA 56.412 56.412 58.392 -1.980 RESID 28 (Y): CB 40.840 40.840 38.844 1.996 RESID 29 (A): N 120.743 120.743 128.682 -7.939 RESID 29 (A): HA 3.668 3.668 4.226 -0.558 RESID 29 (A): CA 54.678 54.678 55.121 -0.443 RESID 29 (A): CB 18.000 18.000 19.280 -1.280 RESID 29 (A): H 8.323 8.323 8.834 -0.511 RESID 30 (D): N 117.202 117.202 118.331 -1.129 RESID 30 (D): HA 4.281 4.281 4.339 -0.058 RESID 30 (D): CA 56.553 56.553 56.230 0.323 RESID 30 (D): CB 39.807 39.807 39.892 -0.086 RESID 30 (D): H 6.872 6.872 8.708 -1.836 RESID 31 (L): N 122.273 122.273 118.954 3.319 RESID 31 (L): HA 3.546 3.546 4.298 -0.752 RESID 31 (L): CA 56.725 56.725 56.712 0.013 RESID 31 (L): CB 40.658 40.658 42.252 -1.593 RESID 31 (L): H 7.433 7.433 7.661 -0.228 RESID 32 (L): N 123.376 123.376 119.162 4.214 RESID 32 (L): HA 3.615 3.615 4.145 -0.530 RESID 32 (L): CA 58.096 58.096 58.449 -0.353 RESID 32 (L): CB 40.542 40.542 42.115 -1.573 RESID 32 (L): H 8.727 8.727 7.757 0.970 RESID 33 (K): N 118.078 118.078 120.540 -2.462 RESID 33 (K): HA 4.213 4.213 4.294 -0.081 RESID 33 (K): CA 59.098 59.098 59.324 -0.226 RESID 33 (K): CB 31.890 31.890 32.055 -0.165 RESID 33 (K): H 7.149 7.149 7.473 -0.324 RESID 34 (F): N 117.398 117.398 121.419 -4.021 RESID 34 (F): CA 56.695 56.695 61.981 -5.286 RESID 34 (F): CB 41.219 41.219 39.112 2.107 RESID 34 (F): H 7.633 7.633 8.353 -0.720 RESID 35 (F): HA 3.793 3.793 4.036 -0.243 RESID 35 (F): CA 61.592 61.592 61.978 -0.386 RESID 35 (F): CB 37.014 37.014 39.236 -2.222 RESID 36 (D): N 120.136 120.136 119.927 0.209 RESID 36 (D): HA 4.096 4.096 4.417 -0.321 RESID 36 (D): CA 56.941 56.941 57.664 -0.723 RESID 36 (D): CB 39.104 39.104 40.540 -1.436 RESID 36 (D): H 8.330 8.330 8.719 -0.389 RESID 37 (F): N 121.883 121.883 120.969 0.914 RESID 37 (F): HA 4.258 4.258 4.388 -0.130 RESID 37 (F): CA 59.698 59.698 61.296 -1.598 RESID 37 (F): CB 40.185 40.185 39.346 0.839 RESID 37 (F): H 7.794 7.794 8.380 -0.586 RESID 38 (V): N 118.525 118.525 119.078 -0.553 RESID 38 (V): HA 3.039 3.039 3.263 -0.224 RESID 38 (V): CA 66.882 66.882 66.019 0.863 RESID 38 (V): CB 30.688 30.688 31.259 -0.571 RESID 38 (V): H 8.262 8.262 8.083 0.179 RESID 39 (K): HA 3.456 3.456 3.854 -0.398 RESID 39 (K): CA 59.054 59.054 59.032 0.022 RESID 39 (K): CB 31.696 31.696 31.946 -0.250 RESID 40 (D): HA 4.445 4.445 4.522 -0.077 RESID 40 (D): CA 56.985 56.985 56.263 0.722 RESID 40 (D): CB 40.692 40.692 41.660 -0.968 RESID 41 (I): N 120.641 120.641 119.955 0.686 RESID 41 (I): HA 4.025 4.025 3.950 0.075 RESID 41 (I): CA 61.652 61.652 64.817 -3.165 RESID 41 (I): CB 38.064 38.064 38.549 -0.485 RESID 41 (I): H 8.788 8.788 8.108 0.680 RESID 42 (C): N 117.896 117.896 116.179 1.717 RESID 42 (C): CA 56.172 56.172 55.437 0.735 RESID 42 (C): CB 28.324 28.324 29.250 -0.926 RESID 42 (C): H 7.180 7.180 7.438 -0.258 RESID 43 (P): HA 4.315 4.315 3.924 0.391 RESID 43 (P): CA 65.003 65.003 64.403 0.601 RESID 43 (P): CB 30.715 30.715 30.880 -0.165 RESID 44 (W): N 113.823 113.823 115.189 -1.366 RESID 44 (W): HA 4.305 4.305 4.326 -0.021 RESID 44 (W): CA 55.398 55.398 57.289 -1.891 RESID 44 (W): CB 27.811 27.811 28.642 -0.831 RESID 44 (W): H 6.591 6.591 6.413 0.178 RESID 45 (F): N 123.100 123.100 116.757 6.343 RESID 45 (F): HA 4.001 4.001 5.053 -1.052 RESID 45 (F): CA 62.809 62.809 54.414 8.395 RESID 45 (F): CB 34.935 34.935 38.327 -3.392 RESID 45 (F): H 7.239 7.239 7.482 -0.243 RESID 46 (P): HA 4.012 4.012 4.128 -0.116 RESID 46 (P): CA 64.531 64.531 65.026 -0.495 RESID 46 (P): CB 30.487 30.487 31.653 -1.166 RESID 47 (Q): N 114.502 114.502 117.505 -3.003 RESID 47 (Q): HA 3.937 3.937 4.068 -0.131 RESID 47 (Q): CA 58.404 58.404 58.339 0.065 RESID 47 (Q): CB 28.320 28.320 27.164 1.156 RESID 47 (Q): H 6.518 6.518 8.682 -2.164 RESID 48 (E): N 117.358 117.358 118.448 -1.090 RESID 48 (E): HA 4.038 4.038 4.179 -0.141 RESID 48 (E): CA 58.172 58.172 56.534 1.638 RESID 48 (E): CB 28.954 28.954 30.111 -1.157 RESID 48 (E): H 7.318 7.318 7.823 -0.505 RESID 49 (G): N 105.534 105.534 108.747 -3.213 RESID 49 (G): CA 47.303 47.303 45.759 1.544 RESID 49 (G): H 7.296 7.296 7.691 -0.395 RESID 50 (T): N 114.069 114.069 112.855 1.214 RESID 50 (T): HA 4.234 4.234 4.292 -0.058 RESID 50 (T): CA 61.683 61.683 61.116 0.567 RESID 50 (T): CB 70.718 70.718 70.325 0.393 RESID 50 (T): H 7.597 7.597 7.768 -0.171 RESID 51 (I): HA 4.125 4.125 4.238 -0.113 RESID 51 (I): CA 59.870 59.870 60.103 -0.233 RESID 51 (I): CB 35.288 35.288 39.586 -4.298 RESID 52 (D): N 121.791 121.791 126.482 -4.691 RESID 52 (D): HA 4.623 4.623 4.916 -0.293 RESID 52 (D): CA 51.732 51.732 52.970 -1.238 RESID 52 (D): CB 42.461 42.461 44.310 -1.849 RESID 52 (D): H 7.168 7.168 8.247 -1.079 RESID 53 (I): N 119.537 119.537 119.396 0.141 RESID 53 (I): HA 4.135 4.135 4.542 -0.407 RESID 53 (I): CA 61.796 61.796 62.274 -0.478 RESID 53 (I): CB 37.815 37.815 39.302 -1.487 RESID 53 (I): H 8.336 8.336 8.611 -0.275 RESID 54 (K): N 123.592 123.592 121.202 2.390 RESID 54 (K): HA 4.105 4.105 4.242 -0.137 RESID 54 (K): CA 59.972 59.972 60.149 -0.177 RESID 54 (K): CB 31.748 31.748 32.288 -0.540 RESID 54 (K): H 8.104 8.104 8.657 -0.553 RESID 55 (R): N 120.511 120.511 119.190 1.321 RESID 55 (R): HA 4.301 4.301 4.169 0.132 RESID 55 (R): CA 59.903 59.903 58.717 1.187 RESID 55 (R): CB 30.056 30.056 29.553 0.503 RESID 55 (R): H 9.196 9.196 8.478 0.718 RESID 56 (W): N 120.681 120.681 122.807 -2.126 RESID 56 (W): HA 4.703 4.703 4.558 0.145 RESID 56 (W): CA 59.406 59.406 60.232 -0.826 RESID 56 (W): CB 30.014 30.014 29.014 1.000 RESID 56 (W): H 8.899 8.899 8.101 0.798 RESID 57 (R): N 122.115 122.115 119.176 2.939 RESID 57 (R): HA 4.407 4.407 3.728 0.679 RESID 57 (R): CA 60.027 60.027 59.591 0.436 RESID 57 (R): CB 29.786 29.786 29.962 -0.176 RESID 57 (R): H 9.210 9.210 8.234 0.976 RESID 58 (R): N 120.918 120.918 119.458 1.460 RESID 58 (R): CA 59.845 59.845 59.472 0.373 RESID 58 (R): CB 29.729 29.729 30.084 -0.355 RESID 58 (R): H 7.640 7.640 7.664 -0.024 RESID 59 (V): HA 3.764 3.764 3.679 0.085 RESID 59 (V): CA 66.000 66.000 65.284 0.716 RESID 59 (V): CB 30.832 30.832 30.998 -0.166 RESID 59 (V): H 7.916 7.916 7.675 0.241 RESID 60 (G): N 106.856 106.856 107.857 -1.001 RESID 60 (G): CA 46.081 46.081 47.309 -1.228 RESID 60 (G): H 7.623 7.623 8.352 -0.729 RESID 61 (D): N 123.308 123.308 122.169 1.139 RESID 61 (D): HA 4.225 4.225 4.476 -0.251 RESID 61 (D): CA 56.800 56.800 56.871 -0.071 RESID 61 (D): CB 39.484 39.484 40.645 -1.161 RESID 61 (D): H 8.203 8.203 8.143 0.060 RESID 62 (C): N 120.841 120.841 118.629 2.212 RESID 62 (C): HA 4.238 4.238 3.979 0.259 RESID 62 (C): CA 62.950 62.950 63.877 -0.927 RESID 62 (C): CB 26.503 26.503 26.683 -0.180 RESID 62 (C): H 7.795 7.795 7.427 0.368 RESID 63 (F): N 119.763 119.763 118.695 1.068 RESID 63 (F): HA 4.278 4.278 4.246 0.032 RESID 63 (F): CA 58.657 58.657 61.162 -2.505 RESID 63 (F): CB 36.990 36.990 38.083 -1.093 RESID 63 (F): H 8.647 8.647 7.491 1.156 RESID 64 (Q): N 118.578 118.578 119.598 -1.020 RESID 64 (Q): HA 4.308 4.308 4.146 0.162 RESID 64 (Q): CA 59.333 59.333 58.590 0.743 RESID 64 (Q): CB 28.579 28.579 28.175 0.404 RESID 64 (Q): H 8.261 8.261 8.422 -0.161 RESID 65 (D): N 119.534 119.534 121.537 -2.003 RESID 65 (D): HA 4.484 4.484 4.404 0.080 RESID 65 (D): CA 57.329 57.329 56.737 0.592 RESID 65 (D): CB 39.671 39.671 40.779 -1.108 RESID 65 (D): H 8.338 8.338 8.427 -0.089 RESID 66 (Y): N 123.600 123.600 122.213 1.387 RESID 66 (Y): HA 4.502 4.502 3.913 0.589 RESID 66 (Y): CA 61.231 61.231 62.145 -0.914 RESID 66 (Y): CB 38.433 38.433 38.484 -0.051 RESID 66 (Y): H 7.804 7.804 8.434 -0.630 RESID 67 (Y): N 122.825 122.825 118.018 4.807 RESID 67 (Y): HA 3.997 3.997 4.222 -0.225 RESID 67 (Y): CA 61.903 61.903 61.306 0.597 RESID 67 (Y): CB 38.946 38.946 38.573 0.373 RESID 67 (Y): H 9.100 9.100 8.036 1.064 RESID 68 (N): N 118.826 118.826 117.222 1.604 RESID 68 (N): HA 4.283 4.283 4.264 0.019 RESID 68 (N): CA 55.432 55.432 55.995 -0.563 RESID 68 (N): CB 37.876 37.876 38.266 -0.390 RESID 68 (N): H 8.853 8.853 8.544 0.309 RESID 69 (T): N 114.242 114.242 115.074 -0.832 RESID 69 (T): HA 3.837 3.837 4.022 -0.185 RESID 69 (T): CA 65.328 65.328 65.107 0.221 RESID 69 (T): CB 69.249 69.249 68.390 0.859 RESID 69 (T): H 7.847 7.847 7.985 -0.138 RESID 70 (F): N 117.970 117.970 118.730 -0.760 RESID 70 (F): HA 4.564 4.564 4.367 0.197 RESID 70 (F): CA 58.242 58.242 57.913 0.329 RESID 70 (F): CB 41.074 41.074 38.367 2.707 RESID 70 (F): H 8.489 8.489 7.204 1.285 RESID 71 (G): N 109.516 109.516 108.189 1.327 RESID 71 (G): CA 45.032 45.032 44.805 0.227 RESID 71 (G): H 7.968 7.968 7.486 0.482 RESID 72 (P): HA 4.711 4.711 4.392 0.319 RESID 72 (P): CA 63.297 63.297 62.212 1.085 RESID 72 (P): CB 31.744 31.744 31.293 0.451 RESID 73 (E): N 117.720 117.720 126.777 -9.057 RESID 73 (E): HA 3.899 3.899 4.044 -0.145 RESID 73 (E): CA 58.736 58.736 58.675 0.061 RESID 73 (E): CB 28.863 28.863 29.572 -0.709 RESID 73 (E): H 8.586 8.586 8.461 0.125 RESID 74 (K): N 116.974 116.974 119.024 -2.050 RESID 74 (K): HA 4.389 4.389 4.413 -0.024 RESID 74 (K): CA 55.185 55.185 54.612 0.573 RESID 74 (K): CB 34.087 34.087 31.109 2.978 RESID 74 (K): H 7.505 7.505 8.129 -0.624 RESID 75 (V): N 117.309 117.309 124.138 -6.829 RESID 75 (V): HA 4.313 4.313 4.218 0.095 RESID 75 (V): CA 62.045 62.045 60.851 1.194 RESID 75 (V): CB 31.984 31.984 31.887 0.097 RESID 75 (V): H 7.402 7.402 7.422 -0.020 RESID 76 (P): HA 4.562 4.562 4.545 0.017 RESID 76 (P): CA 61.687 61.687 62.927 -1.240 RESID 76 (P): CB 31.731 31.731 32.593 -0.862 RESID 77 (V): N 120.870 120.870 121.892 -1.022 RESID 77 (V): HA 3.828 3.828 4.211 -0.383 RESID 77 (V): CA 65.838 65.838 64.258 1.580 RESID 77 (V): CB 31.387 31.387 31.789 -0.402 RESID 77 (V): H 8.473 8.473 8.853 -0.380 RESID 78 (I): HA 3.852 3.852 3.864 -0.012 RESID 78 (I): CA 61.125 61.125 63.942 -2.817 RESID 78 (I): CB 37.135 37.135 36.963 0.172 RESID 78 (I): H 8.388 8.388 7.965 0.423 RESID 79 (A): N 123.960 123.960 122.445 1.515 RESID 79 (A): HA 3.890 3.890 4.137 -0.247 RESID 79 (A): CA 54.889 54.889 54.488 0.401 RESID 79 (A): CB 17.623 17.623 18.652 -1.029 RESID 79 (A): H 7.953 7.953 8.021 -0.068 RESID 80 (F): N 114.330 114.330 116.025 -1.695 RESID 80 (F): HA 4.431 4.431 4.579 -0.148 RESID 80 (F): CA 61.312 61.312 59.902 1.410 RESID 80 (F): CB 37.656 37.656 39.127 -1.471 RESID 80 (F): H 7.499 7.499 8.403 -0.904 RESID 81 (S): N 115.971 115.971 114.970 1.001 RESID 81 (S): HA 4.206 4.206 4.525 -0.319 RESID 81 (S): CA 58.432 58.432 59.709 -1.277 RESID 81 (S): CB 63.575 63.575 63.375 0.200 RESID 81 (S): H 8.225 8.225 7.471 0.754 RESID 82 (Y): N 121.997 121.997 123.401 -1.404 RESID 82 (Y): HA 4.447 4.447 4.371 0.076 RESID 82 (Y): CA 55.885 55.885 60.408 -4.523 RESID 82 (Y): CB 37.838 37.838 38.982 -1.144 RESID 82 (Y): H 8.378 8.378 7.590 0.788 RESID 83 (W): N 120.268 120.268 121.485 -1.217 RESID 83 (W): CA 57.393 57.393 62.243 -4.850 RESID 83 (W): CB 28.894 28.894 29.928 -1.034 RESID 83 (W): H 8.546 8.546 9.315 -0.769 RESID 84 (N): HA 4.220 4.220 4.252 -0.032 RESID 84 (N): CA 56.629 56.629 56.374 0.255 RESID 84 (N): CB 39.065 39.065 38.016 1.049 RESID 85 (L): HA 4.046 4.046 4.038 0.008 RESID 85 (L): CA 58.142 58.142 57.119 1.023 RESID 85 (L): CB 41.692 41.692 41.809 -0.117 RESID 86 (I): N 117.000 117.000 120.221 -3.221 RESID 86 (I): HA 3.446 3.446 3.449 -0.003 RESID 86 (I): CA 61.283 61.283 63.473 -2.190 RESID 86 (I): CB 34.412 34.412 35.942 -1.530 RESID 86 (I): H 7.882 7.882 7.628 0.254 RESID 87 (K): HA 3.226 3.226 3.686 -0.460 RESID 87 (K): CA 59.996 59.996 59.052 0.944 RESID 87 (K): CB 31.050 31.050 31.578 -0.528 RESID 88 (E): N 116.404 116.404 117.203 -0.799 RESID 88 (E): HA 3.847 3.847 4.163 -0.316 RESID 88 (E): CA 58.911 58.911 58.079 0.832 RESID 88 (E): CB 28.969 28.969 29.762 -0.793 RESID 88 (E): H 7.689 7.689 7.450 0.239 RESID 89 (L): N 118.193 118.193 122.202 -4.009 RESID 89 (L): HA 3.889 3.889 4.068 -0.179 RESID 89 (L): CA 57.963 57.963 57.210 0.753 RESID 89 (L): CB 41.300 41.300 41.895 -0.595 RESID 89 (L): H 7.415 7.415 7.844 -0.429 RESID 90 (I): N 115.471 115.471 120.789 -5.318 RESID 90 (I): HA 3.418 3.418 3.552 -0.134 RESID 90 (I): CA 64.908 64.908 64.231 0.677 RESID 90 (I): CB 37.594 37.594 37.571 0.023 RESID 90 (I): H 7.718 7.718 7.632 0.086 RESID 91 (D): HA 3.720 3.720 4.343 -0.623 RESID 91 (D): CA 57.664 57.664 57.157 0.507 RESID 91 (D): CB 40.532 40.532 40.695 -0.163 RESID 92 (K): N 119.253 119.253 118.410 0.843 RESID 92 (K): CA 58.897 58.897 55.736 3.161 RESID 92 (K): CB 31.988 31.988 31.708 0.280 RESID 92 (K): H 7.869 7.869 7.923 -0.054 RESID 93 (K): HA 4.531 4.531 3.974 0.557 RESID 93 (K): CA 55.258 55.258 58.653 -3.394 RESID 93 (K): CB 32.169 32.169 32.071 0.098 RESID 94 (E): N 116.729 116.729 120.823 -4.094 RESID 94 (E): HA 4.133 4.133 4.087 0.046 RESID 94 (E): CA 59.319 59.319 59.201 0.118 RESID 94 (E): CB 27.375 27.375 29.315 -1.940 RESID 94 (E): H 8.393 8.393 7.658 0.735 RESID 95 (V): N 121.696 121.696 117.148 4.548 RESID 95 (V): HA 4.482 4.482 3.901 0.581 RESID 95 (V): CA 66.721 66.721 63.501 3.220 RESID 95 (V): CB 33.894 33.894 32.528 1.366 RESID 95 (V): H 7.923 7.923 7.735 0.188 RESID 97 (P): HA 4.358 4.358 4.765 -0.407 RESID 97 (P): CA 62.607 62.607 62.429 0.178 RESID 97 (P): CB 31.874 31.874 32.653 -0.779 RESID 98 (Q): N 117.731 117.731 119.514 -1.783 RESID 98 (Q): HA 3.925 3.925 4.040 -0.115 RESID 98 (Q): CA 58.608 58.608 58.403 0.205 RESID 98 (Q): CB 28.521 28.521 27.852 0.669 RESID 98 (Q): H 8.359 8.359 8.771 -0.412 RESID 99 (V): N 121.326 121.326 118.121 3.205 RESID 99 (V): HA 3.420 3.420 3.772 -0.352 RESID 99 (V): CA 66.404 66.404 65.476 0.928 RESID 99 (V): CB 31.619 31.619 30.831 0.787 RESID 99 (V): H 7.901 7.901 7.999 -0.098 RESID 100 (M): N 120.447 120.447 117.775 2.672 RESID 100 (M): HA 3.812 3.812 4.340 -0.528 RESID 100 (M): CA 59.297 59.297 58.055 1.242 RESID 100 (M): CB 32.099 32.099 33.317 -1.218 RESID 100 (M): H 7.509 7.509 7.852 -0.343 RESID 101 (A): N 119.458 119.458 121.126 -1.668 RESID 101 (A): HA 4.210 4.210 4.215 -0.005 RESID 101 (A): CA 54.752 54.752 54.342 0.410 RESID 101 (A): CB 17.521 17.521 18.422 -0.901 RESID 101 (A): H 7.889 7.889 7.687 0.202 RESID 102 (A): N 119.627 119.627 121.000 -1.373 RESID 102 (A): HA 3.993 3.993 4.104 -0.111 RESID 102 (A): CA 54.888 54.888 54.684 0.204 RESID 102 (A): CB 17.344 17.344 18.489 -1.145 RESID 102 (A): H 7.563 7.563 8.238 -0.675 RESID 103 (V): N 122.690 122.690 118.439 4.251 RESID 103 (V): HA 4.073 4.073 3.887 0.186 RESID 103 (V): CA 61.685 61.685 65.881 -4.196 RESID 103 (V): CB 33.222 33.222 31.163 2.059 RESID 103 (V): H 8.828 8.828 7.889 0.939 RESID 104 (A): N 128.041 128.041 119.071 8.970 RESID 104 (A): HA 4.269 4.269 4.167 0.102 RESID 104 (A): CA 52.141 52.141 54.485 -2.344 RESID 104 (A): CB 18.940 18.940 18.384 0.556 RESID 104 (A): H 8.367 8.367 7.461 0.906 RESID 105 (Q): N 120.265 120.265 115.384 4.881 RESID 105 (Q): CA 56.931 56.931 57.308 -0.377 RESID 105 (Q): CB 29.020 29.020 29.898 -0.878 RESID 105 (Q): H 8.356 8.356 8.014 0.342 RESID 106 (T): HA 4.320 4.320 4.382 -0.062 RESID 106 (T): CA 61.346 61.346 63.586 -2.240 RESID 106 (T): CB 69.293 69.293 69.347 -0.054 RESID 107 (E): N 122.706 122.706 120.159 2.547 RESID 107 (E): HA 4.182 4.182 4.259 -0.077 RESID 107 (E): CA 56.576 56.576 57.408 -0.832 RESID 107 (E): CB 29.936 29.936 30.743 -0.807 RESID 107 (E): H 8.404 8.404 7.709 0.695 RESID 108 (E): N 122.034 122.034 115.754 6.280 RESID 108 (E): HA 4.161 4.161 4.118 0.043 RESID 108 (E): CA 56.649 56.649 57.223 -0.574 RESID 108 (E): CB 29.676 29.676 29.707 -0.031 RESID 108 (E): H 7.341 7.341 8.153 -0.812 RESID 109 (I): N 122.151 122.151 115.258 6.893 RESID 109 (I): HA 4.047 4.047 4.266 -0.219 RESID 109 (I): CA 61.565 61.565 63.169 -1.604 RESID 109 (I): CB 38.104 38.104 38.684 -0.580 RESID 109 (I): H 8.058 8.058 8.658 -0.600 RESID 110 (L): N 122.427 122.427 122.160 0.267 RESID 110 (L): HA 4.276 4.276 4.077 0.199 RESID 110 (L): CA 55.151 55.151 56.460 -1.309 RESID 110 (L): CB 32.255 32.255 40.809 -8.554 RESID 110 (L): H 8.194 8.194 7.914 0.280 RESID 111 (K): HA 4.247 4.247 4.134 0.113 RESID 111 (K): CA 56.137 56.137 58.494 -2.357 RESID 111 (K): CB 32.569 32.569 32.120 0.449 RESID 112 (S): N 116.453 116.453 113.102 3.351 RESID 112 (S): HA 4.175 4.175 4.167 0.008 RESID 112 (S): CA 58.311 58.311 59.469 -1.158 RESID 112 (S): CB 63.441 63.441 61.647 1.794 RESID 112 (S): H 8.204 8.204 8.064 0.140 RESID 113 (N): N 119.747 119.747 115.128 4.619 RESID 113 (N): HA 4.644 4.644 4.373 0.271 RESID 113 (N): CA 53.645 53.645 54.528 -0.883 RESID 113 (N): CB 38.646 38.646 37.979 0.667 RESID 113 (N): H 7.944 7.944 8.550 -0.606 RESID 114 (S): N 115.433 115.433 113.766 1.667 RESID 114 (S): HA 4.336 4.336 4.471 -0.135 RESID 114 (S): CA 58.711 58.711 57.629 1.082 RESID 114 (S): CB 63.308 63.308 62.916 0.392 RESID 114 (S): H 7.962 7.962 8.032 -0.070 RESID 115 (Q): N 121.682 121.682 116.563 5.119 RESID 115 (Q): HA 4.274 4.274 4.030 0.244 RESID 115 (Q): CA 56.193 56.193 58.613 -2.420 RESID 115 (Q): CB 28.807 28.807 28.124 0.683 RESID 115 (Q): H 8.207 8.207 8.861 -0.654 RESID 116 (T): N 114.715 114.715 107.227 7.488 RESID 116 (T): HA 4.225 4.225 4.619 -0.394 RESID 116 (T): CA 62.109 62.109 59.734 2.375 RESID 116 (T): CB 69.336 69.336 71.590 -2.254 RESID 116 (T): H 8.062 8.062 7.645 0.417 RESID 117 (D): N 122.602 122.602 121.674 0.928 RESID 117 (D): HA 4.568 4.568 4.311 0.257 RESID 117 (D): CA 54.204 54.204 56.534 -2.330 RESID 117 (D): CB 40.665 40.665 39.758 0.907 RESID 117 (D): H 8.065 8.065 8.966 -0.901 RESID 118 (L): N 122.140 122.140 119.715 2.425 RESID 118 (L): HA 4.155 4.155 4.247 -0.092 RESID 118 (L): CA 55.423 55.423 54.987 0.436 RESID 118 (L): CB 41.873 41.873 41.502 0.371 RESID 118 (L): H 8.085 8.085 7.949 0.136 RESID 119 (E): N 119.672 119.672 114.209 5.463 RESID 119 (E): HA 4.068 4.068 4.173 -0.105 RESID 119 (E): CA 56.565 56.565 58.876 -2.311 RESID 119 (E): CB 29.572 29.572 27.942 1.630 RESID 119 (E): H 8.143 8.143 8.652 -0.509 RESID 120 (H): N 118.301 118.301 113.584 4.717 RESID 120 (H): CA 55.883 55.883 58.730 -2.847 RESID 120 (H): CB 29.270 29.270 28.015 1.254 RESID 120 (H): H 8.107 8.107 8.121 -0.014 RESID 121 (H): HA 4.008 4.008 4.559 -0.550 RESID 121 (H): CA 55.166 55.166 55.115 0.051 RESID 121 (H): CB 28.759 28.759 31.073 -2.314 RESID 122 (H): N 122.407 122.407 115.590 6.817 RESID 122 (H): HA 4.218 4.218 4.845 -0.627 RESID 122 (H): CA 56.081 56.081 54.013 2.068 RESID 122 (H): CB 29.371 29.371 32.310 -2.939 RESID 122 (H): H 8.489 8.489 7.297 1.192 RESID 123 (H): N 122.868 122.868 118.983 3.885 RESID 123 (H): HA 4.387 4.387 4.240 0.147 RESID 123 (H): CA 56.310 56.310 57.511 -1.201 RESID 123 (H): CB 29.502 29.502 29.027 0.475 RESID 123 (H): H 8.596 8.596 8.488 0.108 RESID 124 (H): N 123.734 123.734 120.036 3.698 RESID 124 (H): HA 4.557 4.557 5.075 -0.518 RESID 124 (H): CA 55.385 55.385 53.797 1.588 RESID 124 (H): CB 29.358 29.358 30.098 -0.740 RESID 124 (H): H 8.255 8.255 7.889 0.365 N HA C CA CB H RESID 4 (E): -0.515 0.527 ----- -0.022 -0.020 -1.340 RESID 5 (L): -6.246 -0.412 ----- -0.213 -1.094 0.492 RESID 6 (S): -3.426 -0.041 ----- -1.305 0.786 -0.113 RESID 7 (Q): -5.126 -0.230 ----- -0.197 0.301 0.781 RESID 8 (H): ----- -0.611 ----- -0.106 -0.993 ----- RESID 9 (E): 0.270 -0.020 ----- 0.539 -0.392 -0.938 RESID 10 (R): -0.903 0.077 ----- -1.228 -1.097 0.721 RESID 11 (Y): 2.135 -0.086 ----- -1.048 -0.718 -1.176 RESID 12 (V): -0.504 -0.653 ----- 0.378 -0.166 -0.096 RESID 13 (E): 0.041 0.116 ----- 0.066 0.296 0.453 RESID 14 (Q): -0.438 -0.389 ----- 1.378 1.518 -0.550 RESID 15 (L): 1.638 -0.177 ----- 1.016 -0.511 -0.192 RESID 16 (K): ----- -0.165 ----- -0.117 -0.137 ----- RESID 17 (Q): -0.899 -0.178 ----- -0.249 -0.651 -0.097 RESID 18 (A): -2.689 -0.387 ----- 0.084 -1.227 0.233 RESID 19 (L): -1.210 -0.287 ----- 0.540 -1.123 -0.178 RESID 20 (K): -3.323 -0.108 ----- -0.359 -2.050 0.230 RESID 21 (T): 5.131 -0.079 ----- 0.253 0.304 -0.602 RESID 22 (R): -0.935 -0.088 ----- -1.817 -1.466 -0.433 RESID 23 (G): 0.869 ----- ----- 0.612 ----- 0.132 RESID 24 (V): -5.895 0.220 ----- -1.083 3.177 -0.218 RESID 25 (K): 7.144 0.457 ----- -1.879 0.217 0.398 RESID 26 (V): 0.982 -0.189 ----- -0.675 -0.473 -1.121 RESID 27 (K): 1.868 -0.045 ----- 0.458 -2.675 0.581 RESID 28 (Y): ----- -0.583 ----- -1.980 1.996 ----- RESID 29 (A): -7.939 -0.558 ----- -0.443 -1.280 -0.511 RESID 30 (D): -1.129 -0.058 ----- 0.323 -0.086 -1.836 RESID 31 (L): 3.319 -0.752 ----- 0.013 -1.593 -0.228 RESID 32 (L): 4.214 -0.530 ----- -0.353 -1.573 0.970 RESID 33 (K): -2.462 -0.081 ----- -0.226 -0.165 -0.324 RESID 34 (F): -4.021 ----- ----- -5.286 2.107 -0.720 RESID 35 (F): ----- -0.243 ----- -0.386 -2.222 ----- RESID 36 (D): 0.209 -0.321 ----- -0.723 -1.436 -0.389 RESID 37 (F): 0.914 -0.130 ----- -1.598 0.839 -0.586 RESID 38 (V): -0.553 -0.224 ----- 0.863 -0.571 0.179 RESID 39 (K): ----- -0.398 ----- 0.022 -0.250 ----- RESID 40 (D): ----- -0.077 ----- 0.722 -0.968 ----- RESID 41 (I): 0.686 0.075 ----- -3.165 -0.485 0.680 RESID 42 (C): 1.717 ----- ----- 0.735 -0.926 -0.258 RESID 43 (P): ----- 0.391 ----- 0.601 -0.165 ----- RESID 44 (W): -1.366 -0.021 ----- -1.891 -0.831 0.178 RESID 45 (F): 6.343 -1.052 ----- 8.395 -3.392 -0.243 RESID 46 (P): ----- -0.116 ----- -0.495 -1.166 ----- RESID 47 (Q): -3.003 -0.131 ----- 0.065 1.156 -2.164 RESID 48 (E): -1.090 -0.141 ----- 1.638 -1.157 -0.505 RESID 49 (G): -3.213 ----- ----- 1.544 ----- -0.395 RESID 50 (T): 1.214 -0.058 ----- 0.567 0.393 -0.171 RESID 51 (I): ----- -0.113 ----- -0.233 -4.298 ----- RESID 52 (D): -4.691 -0.293 ----- -1.238 -1.849 -1.079 RESID 53 (I): 0.141 -0.407 ----- -0.478 -1.487 -0.275 RESID 54 (K): 2.390 -0.137 ----- -0.177 -0.540 -0.553 RESID 55 (R): 1.321 0.132 ----- 1.187 0.503 0.718 RESID 56 (W): -2.126 0.145 ----- -0.826 1.000 0.798 RESID 57 (R): 2.939 0.679 ----- 0.436 -0.176 0.976 RESID 58 (R): 1.460 ----- ----- 0.373 -0.355 -0.024 RESID 59 (V): ----- 0.085 ----- 0.716 -0.166 0.241 RESID 60 (G): -1.001 ----- ----- -1.228 ----- -0.729 RESID 61 (D): 1.139 -0.251 ----- -0.071 -1.161 0.060 RESID 62 (C): 2.212 0.259 ----- -0.927 -0.180 0.368 RESID 63 (F): 1.068 0.032 ----- -2.505 -1.093 1.156 RESID 64 (Q): -1.020 0.162 ----- 0.743 0.404 -0.161 RESID 65 (D): -2.003 0.080 ----- 0.592 -1.108 -0.089 RESID 66 (Y): 1.387 0.589 ----- -0.914 -0.051 -0.630 RESID 67 (Y): 4.807 -0.225 ----- 0.597 0.373 1.064 RESID 68 (N): 1.604 0.019 ----- -0.563 -0.390 0.309 RESID 69 (T): -0.832 -0.185 ----- 0.221 0.859 -0.138 RESID 70 (F): -0.760 0.197 ----- 0.329 2.707 1.285 RESID 71 (G): 1.327 ----- ----- 0.227 ----- 0.482 RESID 72 (P): ----- 0.319 ----- 1.085 0.451 ----- RESID 73 (E): -9.057 -0.145 ----- 0.061 -0.709 0.125 RESID 74 (K): -2.050 -0.024 ----- 0.573 2.978 -0.624 RESID 75 (V): -6.829 0.095 ----- 1.194 0.097 -0.020 RESID 76 (P): ----- 0.017 ----- -1.240 -0.862 ----- RESID 77 (V): -1.022 -0.383 ----- 1.580 -0.402 -0.380 RESID 78 (I): ----- -0.012 ----- -2.817 0.172 0.423 RESID 79 (A): 1.515 -0.247 ----- 0.401 -1.029 -0.068 RESID 80 (F): -1.695 -0.148 ----- 1.410 -1.471 -0.904 RESID 81 (S): 1.001 -0.319 ----- -1.277 0.200 0.754 RESID 82 (Y): -1.404 0.076 ----- -4.523 -1.144 0.788 RESID 83 (W): -1.217 ----- ----- -4.850 -1.034 -0.769 RESID 84 (N): ----- -0.032 ----- 0.255 1.049 ----- RESID 85 (L): ----- 0.008 ----- 1.023 -0.117 ----- RESID 86 (I): -3.221 -0.003 ----- -2.190 -1.530 0.254 RESID 87 (K): ----- -0.460 ----- 0.944 -0.528 ----- RESID 88 (E): -0.799 -0.316 ----- 0.832 -0.793 0.239 RESID 89 (L): -4.009 -0.179 ----- 0.753 -0.595 -0.429 RESID 90 (I): -5.318 -0.134 ----- 0.677 0.023 0.086 RESID 91 (D): ----- -0.623 ----- 0.507 -0.163 ----- RESID 92 (K): 0.843 ----- ----- 3.161 0.280 -0.054 RESID 93 (K): ----- 0.557 ----- -3.394 0.098 ----- RESID 94 (E): -4.094 0.046 ----- 0.118 -1.940 0.735 RESID 95 (V): 4.548 0.581 ----- 3.220 1.366 0.188 RESID 97 (P): ----- -0.407 ----- 0.178 -0.779 ----- RESID 98 (Q): -1.783 -0.115 ----- 0.205 0.669 -0.412 RESID 99 (V): 3.205 -0.352 ----- 0.928 0.787 -0.098 RESID 100 (M): 2.672 -0.528 ----- 1.242 -1.218 -0.343 RESID 101 (A): -1.668 -0.005 ----- 0.410 -0.901 0.202 RESID 102 (A): -1.373 -0.111 ----- 0.204 -1.145 -0.675 RESID 103 (V): 4.251 0.186 ----- -4.196 2.059 0.939 RESID 104 (A): 8.970 0.102 ----- -2.344 0.556 0.906 RESID 105 (Q): 4.881 ----- ----- -0.377 -0.878 0.342 RESID 106 (T): ----- -0.062 ----- -2.240 -0.054 ----- RESID 107 (E): 2.547 -0.077 ----- -0.832 -0.807 0.695 RESID 108 (E): 6.280 0.043 ----- -0.574 -0.031 -0.812 RESID 109 (I): 6.893 -0.219 ----- -1.604 -0.580 -0.600 RESID 110 (L): 0.267 0.199 ----- -1.309 -8.554 0.280 RESID 111 (K): ----- 0.113 ----- -2.357 0.449 ----- RESID 112 (S): 3.351 0.008 ----- -1.158 1.794 0.140 RESID 113 (N): 4.619 0.271 ----- -0.883 0.667 -0.606 RESID 114 (S): 1.667 -0.135 ----- 1.082 0.392 -0.070 RESID 115 (Q): 5.119 0.244 ----- -2.420 0.683 -0.654 RESID 116 (T): 7.488 -0.394 ----- 2.375 -2.254 0.417 RESID 117 (D): 0.928 0.257 ----- -2.330 0.907 -0.901 RESID 118 (L): 2.425 -0.092 ----- 0.436 0.371 0.136 RESID 119 (E): 5.463 -0.105 ----- -2.311 1.630 -0.509 RESID 120 (H): 4.717 ----- ----- -2.847 1.254 -0.014 RESID 121 (H): ----- -0.550 ----- 0.051 -2.314 ----- RESID 122 (H): 6.817 -0.627 ----- 2.068 -2.939 1.192 RESID 123 (H): 3.885 0.147 ----- -1.201 0.475 0.108 RESID 124 (H): 3.698 -0.518 ----- 1.588 -0.740 0.365 DATA CS_STAT_INFO N RMS: 3.529 ppm Count: 99 Average Difference: -0.465 +/- 3.516 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 114 Average Difference: 0.101 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.708 ppm Count: 121 Average Difference: 0.233 +/- 1.699 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 117 Average Difference: 0.374 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 101 Average Difference: 0.041 +/- 0.650 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.297 2.063 RESID 3 (Q): HA 3.888 3.888 4.469 -0.581 RESID 3 (Q): CA 58.742 58.742 56.692 2.050 RESID 3 (Q): CB 28.383 28.383 29.135 -0.752 RESID 3 (Q): H 9.398 9.398 8.453 0.945 RESID 4 (E): N 119.689 119.689 120.116 -0.427 RESID 4 (E): HA 4.674 4.674 4.177 0.497 RESID 4 (E): CA 57.807 57.807 58.020 -0.213 RESID 4 (E): CB 28.700 28.700 28.607 0.094 RESID 4 (E): H 7.464 7.464 8.916 -1.452 RESID 5 (L): N 114.872 114.872 121.921 -7.049 RESID 5 (L): HA 3.701 3.701 4.164 -0.463 RESID 5 (L): CA 57.738 57.738 57.973 -0.235 RESID 5 (L): CB 40.815 40.815 42.017 -1.202 RESID 5 (L): H 8.206 8.206 7.695 0.511 RESID 6 (S): N 109.762 109.762 113.349 -3.587 RESID 6 (S): HA 4.092 4.092 4.150 -0.058 RESID 6 (S): CA 60.415 60.415 61.989 -1.573 RESID 6 (S): CB 63.391 63.391 62.591 0.800 RESID 6 (S): H 8.253 8.253 8.392 -0.139 RESID 7 (Q): N 117.498 117.498 122.549 -5.051 RESID 7 (Q): HA 3.955 3.955 4.177 -0.222 RESID 7 (Q): CA 58.425 58.425 58.742 -0.317 RESID 7 (Q): CB 28.739 28.739 28.775 -0.036 RESID 7 (Q): H 8.673 8.673 7.940 0.733 RESID 8 (H): HA 3.797 3.797 4.270 -0.473 RESID 8 (H): CA 59.055 59.055 59.853 -0.798 RESID 8 (H): CB 29.109 29.109 30.088 -0.979 RESID 9 (E): N 120.354 120.354 119.799 0.555 RESID 9 (E): HA 3.959 3.959 4.460 -0.501 RESID 9 (E): CA 60.258 60.258 58.727 1.531 RESID 9 (E): CB 29.227 29.227 29.435 -0.208 RESID 9 (E): H 7.690 7.690 8.548 -0.858 RESID 10 (R): N 118.753 118.753 120.304 -1.551 RESID 10 (R): HA 4.099 4.099 4.061 0.038 RESID 10 (R): CA 58.221 58.221 59.615 -1.394 RESID 10 (R): CB 29.095 29.095 30.250 -1.155 RESID 10 (R): H 8.928 8.928 8.078 0.850 RESID 11 (Y): N 121.288 121.288 118.946 2.342 RESID 11 (Y): HA 4.189 4.189 4.231 -0.042 RESID 11 (Y): CA 61.236 61.236 62.203 -0.967 RESID 11 (Y): CB 37.861 37.861 38.339 -0.478 RESID 11 (Y): H 7.562 7.562 8.551 -0.989 RESID 12 (V): N 119.304 119.304 119.942 -0.638 RESID 12 (V): HA 3.083 3.083 3.628 -0.545 RESID 12 (V): CA 66.835 66.835 66.712 0.123 RESID 12 (V): CB 31.099 31.099 31.678 -0.579 RESID 12 (V): H 8.075 8.075 7.818 0.257 RESID 13 (E): N 119.685 119.685 120.112 -0.427 RESID 13 (E): HA 4.155 4.155 3.982 0.173 RESID 13 (E): CA 59.425 59.425 59.454 -0.029 RESID 13 (E): CB 29.188 29.188 29.264 -0.076 RESID 13 (E): H 8.278 8.278 7.887 0.391 RESID 14 (Q): N 119.682 119.682 119.782 -0.100 RESID 14 (Q): HA 3.656 3.656 3.967 -0.311 RESID 14 (Q): CA 59.969 59.969 59.004 0.965 RESID 14 (Q): CB 29.673 29.673 28.490 1.183 RESID 14 (Q): H 7.653 7.653 8.095 -0.442 RESID 15 (L): N 121.000 121.000 118.873 2.127 RESID 15 (L): HA 3.921 3.921 3.993 -0.072 RESID 15 (L): CA 58.455 58.455 57.833 0.622 RESID 15 (L): CB 40.760 40.760 41.229 -0.469 RESID 15 (L): H 8.402 8.402 8.441 -0.039 RESID 16 (K): HA 3.696 3.696 3.846 -0.150 RESID 16 (K): CA 60.258 60.258 60.288 -0.030 RESID 16 (K): CB 32.135 32.135 32.284 -0.149 RESID 17 (Q): N 117.558 117.558 118.476 -0.918 RESID 17 (Q): HA 3.887 3.887 4.058 -0.171 RESID 17 (Q): CA 58.442 58.442 58.699 -0.257 RESID 17 (Q): CB 28.045 28.045 28.741 -0.696 RESID 17 (Q): H 7.849 7.849 7.851 -0.002 RESID 18 (A): N 120.288 120.288 123.225 -2.937 RESID 18 (A): HA 3.788 3.788 4.125 -0.337 RESID 18 (A): CA 54.893 54.893 54.939 -0.046 RESID 18 (A): CB 17.396 17.396 18.605 -1.209 RESID 18 (A): H 8.504 8.504 8.352 0.152 RESID 19 (L): N 116.974 116.974 117.974 -1.000 RESID 19 (L): HA 3.759 3.759 4.064 -0.305 RESID 19 (L): CA 57.552 57.552 56.764 0.788 RESID 19 (L): CB 40.693 40.693 41.748 -1.055 RESID 19 (L): H 8.143 8.143 8.423 -0.280 RESID 20 (K): N 117.776 117.776 122.045 -4.269 RESID 20 (K): HA 3.955 3.955 4.097 -0.142 RESID 20 (K): CA 59.544 59.544 59.564 -0.020 RESID 20 (K): CB 30.486 30.486 32.418 -1.932 RESID 20 (K): H 8.340 8.340 8.159 0.181 RESID 21 (T): N 116.373 116.373 112.411 3.962 RESID 21 (T): HA 4.107 4.107 4.212 -0.105 RESID 21 (T): CA 64.611 64.611 64.569 0.042 RESID 21 (T): CB 68.811 68.811 68.373 0.438 RESID 21 (T): H 7.302 7.302 7.969 -0.667 RESID 22 (R): N 118.647 118.647 119.598 -0.951 RESID 22 (R): HA 4.362 4.362 4.478 -0.116 RESID 22 (R): CA 54.065 54.065 55.772 -1.707 RESID 22 (R): CB 29.528 29.528 31.137 -1.609 RESID 22 (R): H 7.290 7.290 7.740 -0.450 RESID 23 (G): N 108.637 108.637 107.832 0.805 RESID 23 (G): CA 46.112 46.112 45.722 0.390 RESID 23 (G): H 7.881 7.881 7.750 0.131 RESID 24 (V): N 117.390 117.390 122.972 -5.582 RESID 24 (V): HA 4.014 4.014 3.852 0.162 RESID 24 (V): CA 61.668 61.668 62.264 -0.596 RESID 24 (V): CB 32.372 32.372 28.539 3.833 RESID 24 (V): H 7.333 7.333 7.572 -0.239 RESID 25 (K): N 127.322 127.322 118.819 8.503 RESID 25 (K): HA 4.332 4.332 3.906 0.426 RESID 25 (K): CA 55.762 55.762 57.353 -1.591 RESID 25 (K): CB 31.761 31.761 31.867 -0.106 RESID 25 (K): H 8.722 8.722 8.292 0.430 RESID 26 (V): N 120.568 120.568 118.170 2.398 RESID 26 (V): HA 4.078 4.078 4.302 -0.224 RESID 26 (V): CA 60.665 60.665 62.360 -1.695 RESID 26 (V): CB 33.647 33.647 33.845 -0.198 RESID 26 (V): H 7.119 7.119 8.260 -1.141 RESID 27 (K): N 125.675 125.675 127.994 -2.319 RESID 27 (K): HA 4.326 4.326 4.378 -0.052 RESID 27 (K): CA 55.411 55.411 55.365 0.046 RESID 27 (K): CB 31.959 31.959 34.749 -2.790 RESID 27 (K): H 8.570 8.570 7.955 0.615 RESID 28 (Y): HA 4.017 4.017 4.489 -0.472 RESID 28 (Y): CA 56.412 56.412 58.773 -2.361 RESID 28 (Y): CB 40.840 40.840 38.764 2.076 RESID 29 (A): N 120.743 120.743 128.600 -7.857 RESID 29 (A): HA 3.668 3.668 4.137 -0.469 RESID 29 (A): CA 54.678 54.678 55.096 -0.418 RESID 29 (A): CB 18.000 18.000 19.121 -1.121 RESID 29 (A): H 8.323 8.323 8.801 -0.478 RESID 30 (D): N 117.202 117.202 118.503 -1.301 RESID 30 (D): HA 4.281 4.281 4.551 -0.270 RESID 30 (D): CA 56.553 56.553 56.480 0.073 RESID 30 (D): CB 39.807 39.807 39.438 0.369 RESID 30 (D): H 6.872 6.872 8.899 -2.027 RESID 31 (L): N 122.273 122.273 118.656 3.617 RESID 31 (L): HA 3.546 3.546 4.363 -0.817 RESID 31 (L): CA 56.725 56.725 56.646 0.079 RESID 31 (L): CB 40.658 40.658 42.135 -1.477 RESID 31 (L): H 7.433 7.433 7.651 -0.218 RESID 32 (L): N 123.376 123.376 119.248 4.128 RESID 32 (L): HA 3.615 3.615 4.261 -0.646 RESID 32 (L): CA 58.096 58.096 57.985 0.111 RESID 32 (L): CB 40.542 40.542 41.944 -1.402 RESID 32 (L): H 8.727 8.727 7.923 0.804 RESID 33 (K): N 118.078 118.078 120.181 -2.103 RESID 33 (K): HA 4.213 4.213 4.608 -0.395 RESID 33 (K): CA 59.098 59.098 59.103 -0.005 RESID 33 (K): CB 31.890 31.890 31.948 -0.058 RESID 33 (K): H 7.149 7.149 7.569 -0.420 RESID 34 (F): N 117.398 117.398 120.804 -3.406 RESID 34 (F): CA 56.695 56.695 61.548 -4.854 RESID 34 (F): CB 41.219 41.219 39.002 2.217 RESID 34 (F): H 7.633 7.633 8.607 -0.974 RESID 35 (F): HA 3.793 3.793 4.089 -0.296 RESID 35 (F): CA 61.592 61.592 61.988 -0.396 RESID 35 (F): CB 37.014 37.014 39.455 -2.441 RESID 36 (D): N 120.136 120.136 119.352 0.784 RESID 36 (D): HA 4.096 4.096 4.439 -0.343 RESID 36 (D): CA 56.941 56.941 57.148 -0.207 RESID 36 (D): CB 39.104 39.104 40.703 -1.599 RESID 36 (D): H 8.330 8.330 8.901 -0.571 RESID 37 (F): N 121.883 121.883 121.424 0.459 RESID 37 (F): HA 4.258 4.258 4.356 -0.098 RESID 37 (F): CA 59.698 59.698 60.924 -1.226 RESID 37 (F): CB 40.185 40.185 39.307 0.878 RESID 37 (F): H 7.794 7.794 8.328 -0.534 RESID 38 (V): N 118.525 118.525 118.736 -0.211 RESID 38 (V): HA 3.039 3.039 3.583 -0.544 RESID 38 (V): CA 66.882 66.882 66.064 0.818 RESID 38 (V): CB 30.688 30.688 31.244 -0.556 RESID 38 (V): H 8.262 8.262 7.829 0.433 RESID 39 (K): HA 3.456 3.456 3.961 -0.505 RESID 39 (K): CA 59.054 59.054 59.066 -0.012 RESID 39 (K): CB 31.696 31.696 32.041 -0.345 RESID 40 (D): HA 4.445 4.445 4.483 -0.038 RESID 40 (D): CA 56.985 56.985 56.239 0.746 RESID 40 (D): CB 40.692 40.692 41.382 -0.690 RESID 41 (I): N 120.641 120.641 118.573 2.068 RESID 41 (I): HA 4.025 4.025 4.068 -0.043 RESID 41 (I): CA 61.652 61.652 64.519 -2.867 RESID 41 (I): CB 38.064 38.064 38.584 -0.520 RESID 41 (I): H 8.788 8.788 7.693 1.095 RESID 42 (C): N 117.896 117.896 117.003 0.893 RESID 42 (C): CA 56.172 56.172 55.523 0.649 RESID 42 (C): CB 28.324 28.324 29.490 -1.166 RESID 42 (C): H 7.180 7.180 7.420 -0.240 RESID 43 (P): HA 4.315 4.315 4.089 0.226 RESID 43 (P): CA 65.003 65.003 64.706 0.298 RESID 43 (P): CB 30.715 30.715 31.038 -0.323 RESID 44 (W): N 113.823 113.823 116.091 -2.268 RESID 44 (W): HA 4.305 4.305 4.276 0.029 RESID 44 (W): CA 55.398 55.398 57.454 -2.056 RESID 44 (W): CB 27.811 27.811 29.144 -1.333 RESID 44 (W): H 6.591 6.591 7.580 -0.989 RESID 45 (F): N 123.100 123.100 115.859 7.241 RESID 45 (F): HA 4.001 4.001 5.029 -1.028 RESID 45 (F): CA 62.809 62.809 54.568 8.241 RESID 45 (F): CB 34.935 34.935 38.286 -3.351 RESID 45 (F): H 7.239 7.239 7.593 -0.354 RESID 46 (P): HA 4.012 4.012 4.283 -0.271 RESID 46 (P): CA 64.531 64.531 64.616 -0.085 RESID 46 (P): CB 30.487 30.487 31.842 -1.355 RESID 47 (Q): N 114.502 114.502 117.665 -3.163 RESID 47 (Q): HA 3.937 3.937 4.061 -0.124 RESID 47 (Q): CA 58.404 58.404 58.331 0.073 RESID 47 (Q): CB 28.320 28.320 27.143 1.177 RESID 47 (Q): H 6.518 6.518 8.670 -2.152 RESID 48 (E): N 117.358 117.358 118.237 -0.879 RESID 48 (E): HA 4.038 4.038 4.192 -0.154 RESID 48 (E): CA 58.172 58.172 56.520 1.652 RESID 48 (E): CB 28.954 28.954 30.204 -1.250 RESID 48 (E): H 7.318 7.318 7.886 -0.568 RESID 49 (G): N 105.534 105.534 108.391 -2.857 RESID 49 (G): CA 47.303 47.303 45.741 1.562 RESID 49 (G): H 7.296 7.296 7.630 -0.334 RESID 50 (T): N 114.069 114.069 112.791 1.278 RESID 50 (T): HA 4.234 4.234 4.431 -0.197 RESID 50 (T): CA 61.683 61.683 60.117 1.566 RESID 50 (T): CB 70.718 70.718 70.869 -0.151 RESID 50 (T): H 7.597 7.597 7.721 -0.124 RESID 51 (I): HA 4.125 4.125 4.245 -0.120 RESID 51 (I): CA 59.870 59.870 60.330 -0.460 RESID 51 (I): CB 35.288 35.288 40.010 -4.722 RESID 52 (D): N 121.791 121.791 123.574 -1.783 RESID 52 (D): HA 4.623 4.623 4.864 -0.241 RESID 52 (D): CA 51.732 51.732 53.081 -1.349 RESID 52 (D): CB 42.461 42.461 44.342 -1.881 RESID 52 (D): H 7.168 7.168 8.173 -1.005 RESID 53 (I): N 119.537 119.537 119.264 0.273 RESID 53 (I): HA 4.135 4.135 4.390 -0.255 RESID 53 (I): CA 61.796 61.796 62.340 -0.544 RESID 53 (I): CB 37.815 37.815 39.066 -1.251 RESID 53 (I): H 8.336 8.336 8.491 -0.155 RESID 54 (K): N 123.592 123.592 121.914 1.678 RESID 54 (K): HA 4.105 4.105 4.291 -0.186 RESID 54 (K): CA 59.972 59.972 60.110 -0.138 RESID 54 (K): CB 31.748 31.748 31.926 -0.178 RESID 54 (K): H 8.104 8.104 8.515 -0.411 RESID 55 (R): N 120.511 120.511 120.032 0.479 RESID 55 (R): HA 4.301 4.301 4.148 0.153 RESID 55 (R): CA 59.903 59.903 59.525 0.378 RESID 55 (R): CB 30.056 30.056 29.928 0.128 RESID 55 (R): H 9.196 9.196 8.383 0.813 RESID 56 (W): N 120.681 120.681 120.754 -0.073 RESID 56 (W): HA 4.703 4.703 4.393 0.310 RESID 56 (W): CA 59.406 59.406 60.706 -1.300 RESID 56 (W): CB 30.014 30.014 29.064 0.950 RESID 56 (W): H 8.899 8.899 8.162 0.737 RESID 57 (R): N 122.115 122.115 119.050 3.065 RESID 57 (R): HA 4.407 4.407 4.116 0.291 RESID 57 (R): CA 60.027 60.027 59.695 0.332 RESID 57 (R): CB 29.786 29.786 30.036 -0.250 RESID 57 (R): H 9.210 9.210 8.396 0.814 RESID 58 (R): N 120.918 120.918 119.250 1.668 RESID 58 (R): CA 59.845 59.845 59.527 0.318 RESID 58 (R): CB 29.729 29.729 30.224 -0.495 RESID 58 (R): H 7.640 7.640 7.772 -0.132 RESID 59 (V): HA 3.764 3.764 3.831 -0.067 RESID 59 (V): CA 66.000 66.000 65.401 0.599 RESID 59 (V): CB 30.832 30.832 31.015 -0.183 RESID 59 (V): H 7.916 7.916 7.604 0.312 RESID 60 (G): N 106.856 106.856 107.265 -0.409 RESID 60 (G): CA 46.081 46.081 47.036 -0.955 RESID 60 (G): H 7.623 7.623 8.233 -0.610 RESID 61 (D): N 123.308 123.308 123.006 0.302 RESID 61 (D): HA 4.225 4.225 4.520 -0.295 RESID 61 (D): CA 56.800 56.800 57.082 -0.282 RESID 61 (D): CB 39.484 39.484 40.939 -1.455 RESID 61 (D): H 8.203 8.203 8.161 0.042 RESID 62 (C): N 120.841 120.841 118.605 2.236 RESID 62 (C): HA 4.238 4.238 4.044 0.194 RESID 62 (C): CA 62.950 62.950 64.357 -1.407 RESID 62 (C): CB 26.503 26.503 27.621 -1.118 RESID 62 (C): H 7.795 7.795 7.631 0.164 RESID 63 (F): N 119.763 119.763 120.353 -0.590 RESID 63 (F): HA 4.278 4.278 4.190 0.088 RESID 63 (F): CA 58.657 58.657 61.747 -3.090 RESID 63 (F): CB 36.990 36.990 39.338 -2.348 RESID 63 (F): H 8.647 8.647 7.974 0.673 RESID 64 (Q): N 118.578 118.578 119.262 -0.684 RESID 64 (Q): HA 4.308 4.308 4.018 0.290 RESID 64 (Q): CA 59.333 59.333 58.596 0.737 RESID 64 (Q): CB 28.579 28.579 28.143 0.436 RESID 64 (Q): H 8.261 8.261 8.534 -0.273 RESID 65 (D): N 119.534 119.534 121.313 -1.779 RESID 65 (D): HA 4.484 4.484 4.341 0.143 RESID 65 (D): CA 57.329 57.329 57.131 0.198 RESID 65 (D): CB 39.671 39.671 40.850 -1.179 RESID 65 (D): H 8.338 8.338 8.317 0.021 RESID 66 (Y): N 123.600 123.600 121.907 1.693 RESID 66 (Y): HA 4.502 4.502 3.843 0.659 RESID 66 (Y): CA 61.231 61.231 61.971 -0.740 RESID 66 (Y): CB 38.433 38.433 38.340 0.093 RESID 66 (Y): H 7.804 7.804 8.278 -0.474 RESID 67 (Y): N 122.825 122.825 117.832 4.993 RESID 67 (Y): HA 3.997 3.997 4.024 -0.027 RESID 67 (Y): CA 61.903 61.903 61.610 0.293 RESID 67 (Y): CB 38.946 38.946 38.383 0.563 RESID 67 (Y): H 9.100 9.100 8.111 0.989 RESID 68 (N): N 118.826 118.826 117.496 1.330 RESID 68 (N): HA 4.283 4.283 4.325 -0.042 RESID 68 (N): CA 55.432 55.432 55.875 -0.443 RESID 68 (N): CB 37.876 37.876 37.780 0.096 RESID 68 (N): H 8.853 8.853 8.488 0.365 RESID 69 (T): N 114.242 114.242 115.447 -1.205 RESID 69 (T): HA 3.837 3.837 4.020 -0.183 RESID 69 (T): CA 65.328 65.328 65.282 0.046 RESID 69 (T): CB 69.249 69.249 68.106 1.143 RESID 69 (T): H 7.847 7.847 8.038 -0.191 RESID 70 (F): N 117.970 117.970 118.105 -0.135 RESID 70 (F): HA 4.564 4.564 4.363 0.201 RESID 70 (F): CA 58.242 58.242 58.028 0.214 RESID 70 (F): CB 41.074 41.074 38.427 2.647 RESID 70 (F): H 8.489 8.489 7.094 1.395 RESID 71 (G): N 109.516 109.516 108.325 1.191 RESID 71 (G): CA 45.032 45.032 44.755 0.277 RESID 71 (G): H 7.968 7.968 7.483 0.485 RESID 72 (P): HA 4.711 4.711 4.364 0.347 RESID 72 (P): CA 63.297 63.297 62.297 1.000 RESID 72 (P): CB 31.744 31.744 31.499 0.245 RESID 73 (E): N 117.720 117.720 127.392 -9.672 RESID 73 (E): HA 3.899 3.899 4.081 -0.182 RESID 73 (E): CA 58.736 58.736 58.618 0.118 RESID 73 (E): CB 28.863 28.863 29.589 -0.726 RESID 73 (E): H 8.586 8.586 8.536 0.050 RESID 74 (K): N 116.974 116.974 118.975 -2.001 RESID 74 (K): HA 4.389 4.389 4.451 -0.062 RESID 74 (K): CA 55.185 55.185 54.595 0.590 RESID 74 (K): CB 34.087 34.087 31.376 2.711 RESID 74 (K): H 7.505 7.505 8.165 -0.660 RESID 75 (V): N 117.309 117.309 124.070 -6.761 RESID 75 (V): HA 4.313 4.313 4.267 0.046 RESID 75 (V): CA 62.045 62.045 60.772 1.273 RESID 75 (V): CB 31.984 31.984 31.897 0.087 RESID 75 (V): H 7.402 7.402 7.394 0.008 RESID 76 (P): HA 4.562 4.562 4.558 0.004 RESID 76 (P): CA 61.687 61.687 63.018 -1.331 RESID 76 (P): CB 31.731 31.731 32.717 -0.986 RESID 77 (V): N 120.870 120.870 121.201 -0.331 RESID 77 (V): HA 3.828 3.828 4.154 -0.326 RESID 77 (V): CA 65.838 65.838 64.477 1.361 RESID 77 (V): CB 31.387 31.387 32.123 -0.736 RESID 77 (V): H 8.473 8.473 8.872 -0.399 RESID 78 (I): HA 3.852 3.852 3.918 -0.066 RESID 78 (I): CA 61.125 61.125 63.952 -2.827 RESID 78 (I): CB 37.135 37.135 37.048 0.087 RESID 78 (I): H 8.388 8.388 7.932 0.456 RESID 79 (A): N 123.960 123.960 123.557 0.403 RESID 79 (A): HA 3.890 3.890 4.090 -0.200 RESID 79 (A): CA 54.889 54.889 54.438 0.451 RESID 79 (A): CB 17.623 17.623 18.529 -0.906 RESID 79 (A): H 7.953 7.953 8.036 -0.083 RESID 80 (F): N 114.330 114.330 115.881 -1.551 RESID 80 (F): HA 4.431 4.431 4.588 -0.157 RESID 80 (F): CA 61.312 61.312 60.010 1.302 RESID 80 (F): CB 37.656 37.656 39.347 -1.692 RESID 80 (F): H 7.499 7.499 8.424 -0.925 RESID 81 (S): N 115.971 115.971 115.032 0.939 RESID 81 (S): HA 4.206 4.206 4.427 -0.221 RESID 81 (S): CA 58.432 58.432 59.873 -1.441 RESID 81 (S): CB 63.575 63.575 63.547 0.028 RESID 81 (S): H 8.225 8.225 7.625 0.600 RESID 82 (Y): N 121.997 121.997 123.225 -1.228 RESID 82 (Y): HA 4.447 4.447 4.435 0.012 RESID 82 (Y): CA 55.885 55.885 60.425 -4.540 RESID 82 (Y): CB 37.838 37.838 38.805 -0.967 RESID 82 (Y): H 8.378 8.378 7.566 0.812 RESID 83 (W): N 120.268 120.268 121.540 -1.272 RESID 83 (W): CA 57.393 57.393 62.251 -4.858 RESID 83 (W): CB 28.894 28.894 29.947 -1.053 RESID 83 (W): H 8.546 8.546 9.470 -0.924 RESID 84 (N): HA 4.220 4.220 4.359 -0.139 RESID 84 (N): CA 56.629 56.629 56.419 0.210 RESID 84 (N): CB 39.065 39.065 38.058 1.007 RESID 85 (L): HA 4.046 4.046 3.960 0.086 RESID 85 (L): CA 58.142 58.142 56.874 1.268 RESID 85 (L): CB 41.692 41.692 41.666 0.026 RESID 86 (I): N 117.000 117.000 120.543 -3.543 RESID 86 (I): HA 3.446 3.446 3.391 0.055 RESID 86 (I): CA 61.283 61.283 63.650 -2.367 RESID 86 (I): CB 34.412 34.412 35.773 -1.361 RESID 86 (I): H 7.882 7.882 7.592 0.290 RESID 87 (K): HA 3.226 3.226 3.681 -0.455 RESID 87 (K): CA 59.996 59.996 58.889 1.107 RESID 87 (K): CB 31.050 31.050 31.489 -0.440 RESID 88 (E): N 116.404 116.404 118.680 -2.276 RESID 88 (E): HA 3.847 3.847 4.299 -0.452 RESID 88 (E): CA 58.911 58.911 58.509 0.402 RESID 88 (E): CB 28.969 28.969 29.189 -0.220 RESID 88 (E): H 7.689 7.689 7.490 0.199 RESID 89 (L): N 118.193 118.193 121.157 -2.964 RESID 89 (L): HA 3.889 3.889 4.111 -0.222 RESID 89 (L): CA 57.963 57.963 57.047 0.916 RESID 89 (L): CB 41.300 41.300 41.893 -0.593 RESID 89 (L): H 7.415 7.415 7.869 -0.454 RESID 90 (I): N 115.471 115.471 120.537 -5.066 RESID 90 (I): HA 3.418 3.418 3.643 -0.225 RESID 90 (I): CA 64.908 64.908 64.180 0.728 RESID 90 (I): CB 37.594 37.594 37.740 -0.146 RESID 90 (I): H 7.718 7.718 7.441 0.277 RESID 91 (D): HA 3.720 3.720 4.484 -0.764 RESID 91 (D): CA 57.664 57.664 56.897 0.767 RESID 91 (D): CB 40.532 40.532 40.084 0.448 RESID 92 (K): N 119.253 119.253 119.229 0.024 RESID 92 (K): CA 58.897 58.897 57.547 1.350 RESID 92 (K): CB 31.988 31.988 32.018 -0.030 RESID 92 (K): H 7.869 7.869 7.553 0.316 RESID 93 (K): HA 4.531 4.531 3.934 0.597 RESID 93 (K): CA 55.258 55.258 58.974 -3.716 RESID 93 (K): CB 32.169 32.169 31.921 0.248 RESID 94 (E): N 116.729 116.729 120.671 -3.942 RESID 94 (E): HA 4.133 4.133 4.090 0.043 RESID 94 (E): CA 59.319 59.319 59.011 0.308 RESID 94 (E): CB 27.375 27.375 29.321 -1.946 RESID 94 (E): H 8.393 8.393 8.075 0.318 RESID 95 (V): N 121.696 121.696 117.445 4.251 RESID 95 (V): HA 4.482 4.482 3.847 0.635 RESID 95 (V): CA 66.721 66.721 63.610 3.111 RESID 95 (V): CB 33.894 33.894 32.490 1.403 RESID 95 (V): H 7.923 7.923 7.702 0.221 RESID 97 (P): HA 4.358 4.358 4.476 -0.118 RESID 97 (P): CA 62.607 62.607 62.120 0.487 RESID 97 (P): CB 31.874 31.874 32.621 -0.747 RESID 98 (Q): N 117.731 117.731 119.622 -1.891 RESID 98 (Q): HA 3.925 3.925 3.994 -0.069 RESID 98 (Q): CA 58.608 58.608 58.833 -0.225 RESID 98 (Q): CB 28.521 28.521 27.860 0.661 RESID 98 (Q): H 8.359 8.359 8.854 -0.495 RESID 99 (V): N 121.326 121.326 117.806 3.520 RESID 99 (V): HA 3.420 3.420 3.810 -0.390 RESID 99 (V): CA 66.404 66.404 65.272 1.132 RESID 99 (V): CB 31.619 31.619 30.786 0.833 RESID 99 (V): H 7.901 7.901 8.133 -0.232 RESID 100 (M): N 120.447 120.447 116.286 4.161 RESID 100 (M): HA 3.812 3.812 4.410 -0.598 RESID 100 (M): CA 59.297 59.297 56.626 2.671 RESID 100 (M): CB 32.099 32.099 32.364 -0.265 RESID 100 (M): H 7.509 7.509 7.692 -0.183 RESID 101 (A): N 119.458 119.458 121.476 -2.018 RESID 101 (A): HA 4.210 4.210 4.222 -0.012 RESID 101 (A): CA 54.752 54.752 54.409 0.343 RESID 101 (A): CB 17.521 17.521 18.548 -1.027 RESID 101 (A): H 7.889 7.889 7.645 0.244 RESID 102 (A): N 119.627 119.627 121.069 -1.442 RESID 102 (A): HA 3.993 3.993 4.113 -0.120 RESID 102 (A): CA 54.888 54.888 54.476 0.412 RESID 102 (A): CB 17.344 17.344 18.324 -0.980 RESID 102 (A): H 7.563 7.563 8.315 -0.752 RESID 103 (V): N 122.690 122.690 118.597 4.093 RESID 103 (V): HA 4.073 4.073 3.864 0.209 RESID 103 (V): CA 61.685 61.685 65.984 -4.298 RESID 103 (V): CB 33.222 33.222 31.045 2.177 RESID 103 (V): H 8.828 8.828 7.961 0.867 RESID 104 (A): N 128.041 128.041 119.016 9.025 RESID 104 (A): HA 4.269 4.269 4.170 0.099 RESID 104 (A): CA 52.141 52.141 54.527 -2.386 RESID 104 (A): CB 18.940 18.940 18.467 0.473 RESID 104 (A): H 8.367 8.367 7.535 0.832 RESID 105 (Q): N 120.265 120.265 115.813 4.452 RESID 105 (Q): CA 56.931 56.931 57.120 -0.188 RESID 105 (Q): CB 29.020 29.020 30.324 -1.304 RESID 105 (Q): H 8.356 8.356 7.895 0.461 RESID 106 (T): HA 4.320 4.320 4.416 -0.096 RESID 106 (T): CA 61.346 61.346 64.168 -2.822 RESID 106 (T): CB 69.293 69.293 69.064 0.229 RESID 107 (E): N 122.706 122.706 121.023 1.683 RESID 107 (E): HA 4.182 4.182 4.213 -0.031 RESID 107 (E): CA 56.576 56.576 58.191 -1.615 RESID 107 (E): CB 29.936 29.936 30.766 -0.830 RESID 107 (E): H 8.404 8.404 7.632 0.772 RESID 108 (E): N 122.034 122.034 115.865 6.169 RESID 108 (E): HA 4.161 4.161 4.163 -0.002 RESID 108 (E): CA 56.649 56.649 57.316 -0.668 RESID 108 (E): CB 29.676 29.676 29.606 0.070 RESID 108 (E): H 7.341 7.341 7.781 -0.440 RESID 109 (I): N 122.151 122.151 114.891 7.260 RESID 109 (I): HA 4.047 4.047 4.227 -0.180 RESID 109 (I): CA 61.565 61.565 62.952 -1.387 RESID 109 (I): CB 38.104 38.104 38.474 -0.370 RESID 109 (I): H 8.058 8.058 8.655 -0.597 RESID 110 (L): N 122.427 122.427 121.391 1.036 RESID 110 (L): HA 4.276 4.276 4.093 0.183 RESID 110 (L): CA 55.151 55.151 56.479 -1.328 RESID 110 (L): CB 32.255 32.255 40.737 -8.482 RESID 110 (L): H 8.194 8.194 7.908 0.286 RESID 111 (K): HA 4.247 4.247 4.000 0.247 RESID 111 (K): CA 56.137 56.137 58.758 -2.621 RESID 111 (K): CB 32.569 32.569 32.270 0.299 RESID 112 (S): N 116.453 116.453 112.812 3.641 RESID 112 (S): HA 4.175 4.175 4.036 0.139 RESID 112 (S): CA 58.311 58.311 61.253 -2.942 RESID 112 (S): CB 63.441 63.441 61.845 1.596 RESID 112 (S): H 8.204 8.204 8.043 0.161 RESID 113 (N): N 119.747 119.747 120.405 -0.658 RESID 113 (N): HA 4.644 4.644 4.822 -0.178 RESID 113 (N): CA 53.645 53.645 53.047 0.598 RESID 113 (N): CB 38.646 38.646 39.064 -0.418 RESID 113 (N): H 7.944 7.944 8.391 -0.447 RESID 114 (S): N 115.433 115.433 115.163 0.270 RESID 114 (S): HA 4.336 4.336 4.183 0.153 RESID 114 (S): CA 58.711 58.711 56.914 1.797 RESID 114 (S): CB 63.308 63.308 63.612 -0.304 RESID 114 (S): H 7.962 7.962 7.969 -0.007 RESID 115 (Q): N 121.682 121.682 116.345 5.337 RESID 115 (Q): HA 4.274 4.274 3.999 0.275 RESID 115 (Q): CA 56.193 56.193 57.768 -1.575 RESID 115 (Q): CB 28.807 28.807 28.345 0.462 RESID 115 (Q): H 8.207 8.207 8.603 -0.396 RESID 116 (T): N 114.715 114.715 107.605 7.110 RESID 116 (T): HA 4.225 4.225 4.601 -0.376 RESID 116 (T): CA 62.109 62.109 60.445 1.664 RESID 116 (T): CB 69.336 69.336 71.603 -2.267 RESID 116 (T): H 8.062 8.062 7.170 0.892 RESID 117 (D): N 122.602 122.602 122.562 0.040 RESID 117 (D): HA 4.568 4.568 4.301 0.267 RESID 117 (D): CA 54.204 54.204 56.717 -2.513 RESID 117 (D): CB 40.665 40.665 39.795 0.870 RESID 117 (D): H 8.065 8.065 8.797 -0.732 RESID 118 (L): N 122.140 122.140 119.456 2.684 RESID 118 (L): HA 4.155 4.155 4.220 -0.065 RESID 118 (L): CA 55.423 55.423 54.137 1.286 RESID 118 (L): CB 41.873 41.873 41.247 0.626 RESID 118 (L): H 8.085 8.085 7.308 0.777 RESID 119 (E): N 119.672 119.672 115.613 4.059 RESID 119 (E): HA 4.068 4.068 3.881 0.187 RESID 119 (E): CA 56.565 56.565 56.994 -0.429 RESID 119 (E): CB 29.572 29.572 27.119 2.454 RESID 119 (E): H 8.143 8.143 7.427 0.716 RESID 120 (H): N 118.301 118.301 117.611 0.690 RESID 120 (H): CA 55.883 55.883 58.188 -2.305 RESID 120 (H): CB 29.270 29.270 29.356 -0.086 RESID 120 (H): H 8.107 8.107 8.443 -0.336 RESID 121 (H): HA 4.008 4.008 4.830 -0.822 RESID 121 (H): CA 55.166 55.166 55.977 -0.811 RESID 121 (H): CB 28.759 28.759 31.021 -2.262 RESID 122 (H): N 122.407 122.407 117.102 5.305 RESID 122 (H): HA 4.218 4.218 4.818 -0.600 RESID 122 (H): CA 56.081 56.081 54.686 1.395 RESID 122 (H): CB 29.371 29.371 32.374 -3.003 RESID 122 (H): H 8.489 8.489 8.237 0.252 RESID 123 (H): N 122.868 122.868 118.849 4.019 RESID 123 (H): HA 4.387 4.387 4.193 0.194 RESID 123 (H): CA 56.310 56.310 57.397 -1.087 RESID 123 (H): CB 29.502 29.502 28.320 1.182 RESID 123 (H): H 8.596 8.596 8.309 0.287 RESID 124 (H): N 123.734 123.734 120.744 2.990 RESID 124 (H): HA 4.557 4.557 4.837 -0.280 RESID 124 (H): CA 55.385 55.385 53.751 1.634 RESID 124 (H): CB 29.358 29.358 29.044 0.314 RESID 124 (H): H 8.255 8.255 7.873 0.382 N HA C CA CB H RESID 4 (E): -0.427 0.497 ----- -0.213 0.094 -1.452 RESID 5 (L): -7.049 -0.463 ----- -0.235 -1.202 0.511 RESID 6 (S): -3.587 -0.058 ----- -1.573 0.800 -0.139 RESID 7 (Q): -5.051 -0.222 ----- -0.317 -0.036 0.733 RESID 8 (H): ----- -0.473 ----- -0.798 -0.979 ----- RESID 9 (E): 0.555 -0.501 ----- 1.531 -0.208 -0.858 RESID 10 (R): -1.551 0.038 ----- -1.394 -1.155 0.850 RESID 11 (Y): 2.342 -0.042 ----- -0.967 -0.478 -0.989 RESID 12 (V): -0.638 -0.545 ----- 0.123 -0.579 0.257 RESID 13 (E): -0.427 0.173 ----- -0.029 -0.076 0.391 RESID 14 (Q): -0.100 -0.311 ----- 0.965 1.183 -0.442 RESID 15 (L): 2.127 -0.072 ----- 0.622 -0.469 -0.039 RESID 16 (K): ----- -0.150 ----- -0.030 -0.149 ----- RESID 17 (Q): -0.918 -0.171 ----- -0.257 -0.696 -0.002 RESID 18 (A): -2.937 -0.337 ----- -0.046 -1.209 0.152 RESID 19 (L): -1.000 -0.305 ----- 0.788 -1.055 -0.280 RESID 20 (K): -4.269 -0.142 ----- -0.020 -1.932 0.181 RESID 21 (T): 3.962 -0.105 ----- 0.042 0.438 -0.667 RESID 22 (R): -0.951 -0.116 ----- -1.707 -1.609 -0.450 RESID 23 (G): 0.805 ----- ----- 0.390 ----- 0.131 RESID 24 (V): -5.582 0.162 ----- -0.596 3.833 -0.239 RESID 25 (K): 8.503 0.426 ----- -1.591 -0.106 0.430 RESID 26 (V): 2.398 -0.224 ----- -1.695 -0.198 -1.141 RESID 27 (K): -2.319 -0.052 ----- 0.046 -2.790 0.615 RESID 28 (Y): ----- -0.472 ----- -2.361 2.076 ----- RESID 29 (A): -7.857 -0.469 ----- -0.418 -1.121 -0.478 RESID 30 (D): -1.301 -0.270 ----- 0.073 0.369 -2.027 RESID 31 (L): 3.617 -0.817 ----- 0.079 -1.477 -0.218 RESID 32 (L): 4.128 -0.646 ----- 0.111 -1.402 0.804 RESID 33 (K): -2.103 -0.395 ----- -0.005 -0.058 -0.420 RESID 34 (F): -3.406 ----- ----- -4.854 2.217 -0.974 RESID 35 (F): ----- -0.296 ----- -0.396 -2.441 ----- RESID 36 (D): 0.784 -0.343 ----- -0.207 -1.599 -0.571 RESID 37 (F): 0.459 -0.098 ----- -1.226 0.878 -0.534 RESID 38 (V): -0.211 -0.544 ----- 0.818 -0.556 0.433 RESID 39 (K): ----- -0.505 ----- -0.012 -0.345 ----- RESID 40 (D): ----- -0.038 ----- 0.746 -0.690 ----- RESID 41 (I): 2.068 -0.043 ----- -2.867 -0.520 1.095 RESID 42 (C): 0.893 ----- ----- 0.649 -1.166 -0.240 RESID 43 (P): ----- 0.226 ----- 0.298 -0.323 ----- RESID 44 (W): -2.268 0.029 ----- -2.056 -1.333 -0.989 RESID 45 (F): 7.241 -1.028 ----- 8.241 -3.351 -0.354 RESID 46 (P): ----- -0.271 ----- -0.085 -1.355 ----- RESID 47 (Q): -3.163 -0.124 ----- 0.073 1.177 -2.152 RESID 48 (E): -0.879 -0.154 ----- 1.652 -1.250 -0.568 RESID 49 (G): -2.857 ----- ----- 1.562 ----- -0.334 RESID 50 (T): 1.278 -0.197 ----- 1.566 -0.151 -0.124 RESID 51 (I): ----- -0.120 ----- -0.460 -4.722 ----- RESID 52 (D): -1.783 -0.241 ----- -1.349 -1.881 -1.005 RESID 53 (I): 0.273 -0.255 ----- -0.544 -1.251 -0.155 RESID 54 (K): 1.678 -0.186 ----- -0.138 -0.178 -0.411 RESID 55 (R): 0.479 0.153 ----- 0.378 0.128 0.813 RESID 56 (W): -0.073 0.310 ----- -1.300 0.950 0.737 RESID 57 (R): 3.065 0.291 ----- 0.332 -0.250 0.814 RESID 58 (R): 1.668 ----- ----- 0.318 -0.495 -0.132 RESID 59 (V): ----- -0.067 ----- 0.599 -0.183 0.312 RESID 60 (G): -0.409 ----- ----- -0.955 ----- -0.610 RESID 61 (D): 0.302 -0.295 ----- -0.282 -1.455 0.042 RESID 62 (C): 2.236 0.194 ----- -1.407 -1.118 0.164 RESID 63 (F): -0.590 0.088 ----- -3.090 -2.348 0.673 RESID 64 (Q): -0.684 0.290 ----- 0.737 0.436 -0.273 RESID 65 (D): -1.779 0.143 ----- 0.198 -1.179 0.021 RESID 66 (Y): 1.693 0.659 ----- -0.740 0.093 -0.474 RESID 67 (Y): 4.993 -0.027 ----- 0.293 0.563 0.989 RESID 68 (N): 1.330 -0.042 ----- -0.443 0.096 0.365 RESID 69 (T): -1.205 -0.183 ----- 0.046 1.143 -0.191 RESID 70 (F): -0.135 0.201 ----- 0.214 2.647 1.395 RESID 71 (G): 1.191 ----- ----- 0.277 ----- 0.485 RESID 72 (P): ----- 0.347 ----- 1.000 0.245 ----- RESID 73 (E): -9.672 -0.182 ----- 0.118 -0.726 0.050 RESID 74 (K): -2.001 -0.062 ----- 0.590 2.711 -0.660 RESID 75 (V): -6.761 0.046 ----- 1.273 0.087 0.008 RESID 76 (P): ----- 0.004 ----- -1.331 -0.986 ----- RESID 77 (V): -0.331 -0.326 ----- 1.361 -0.736 -0.399 RESID 78 (I): ----- -0.066 ----- -2.827 0.087 0.456 RESID 79 (A): 0.403 -0.200 ----- 0.451 -0.906 -0.083 RESID 80 (F): -1.551 -0.157 ----- 1.302 -1.692 -0.925 RESID 81 (S): 0.939 -0.221 ----- -1.441 0.028 0.600 RESID 82 (Y): -1.228 0.012 ----- -4.540 -0.967 0.812 RESID 83 (W): -1.272 ----- ----- -4.858 -1.053 -0.924 RESID 84 (N): ----- -0.139 ----- 0.210 1.007 ----- RESID 85 (L): ----- 0.086 ----- 1.268 0.026 ----- RESID 86 (I): -3.543 0.055 ----- -2.367 -1.361 0.290 RESID 87 (K): ----- -0.455 ----- 1.107 -0.440 ----- RESID 88 (E): -2.276 -0.452 ----- 0.402 -0.220 0.199 RESID 89 (L): -2.964 -0.222 ----- 0.916 -0.593 -0.454 RESID 90 (I): -5.066 -0.225 ----- 0.728 -0.146 0.277 RESID 91 (D): ----- -0.764 ----- 0.767 0.448 ----- RESID 92 (K): 0.024 ----- ----- 1.350 -0.030 0.316 RESID 93 (K): ----- 0.597 ----- -3.716 0.248 ----- RESID 94 (E): -3.942 0.043 ----- 0.308 -1.946 0.318 RESID 95 (V): 4.251 0.635 ----- 3.111 1.403 0.221 RESID 97 (P): ----- -0.118 ----- 0.487 -0.747 ----- RESID 98 (Q): -1.891 -0.069 ----- -0.225 0.661 -0.495 RESID 99 (V): 3.520 -0.390 ----- 1.132 0.833 -0.232 RESID 100 (M): 4.161 -0.598 ----- 2.671 -0.265 -0.183 RESID 101 (A): -2.018 -0.012 ----- 0.343 -1.027 0.244 RESID 102 (A): -1.442 -0.120 ----- 0.412 -0.980 -0.752 RESID 103 (V): 4.093 0.209 ----- -4.298 2.177 0.867 RESID 104 (A): 9.025 0.099 ----- -2.386 0.473 0.832 RESID 105 (Q): 4.452 ----- ----- -0.188 -1.304 0.461 RESID 106 (T): ----- -0.096 ----- -2.822 0.229 ----- RESID 107 (E): 1.683 -0.031 ----- -1.615 -0.830 0.772 RESID 108 (E): 6.169 -0.002 ----- -0.668 0.070 -0.440 RESID 109 (I): 7.260 -0.180 ----- -1.387 -0.370 -0.597 RESID 110 (L): 1.036 0.183 ----- -1.328 -8.482 0.286 RESID 111 (K): ----- 0.247 ----- -2.621 0.299 ----- RESID 112 (S): 3.641 0.139 ----- -2.942 1.596 0.161 RESID 113 (N): -0.658 -0.178 ----- 0.598 -0.418 -0.447 RESID 114 (S): 0.270 0.153 ----- 1.797 -0.304 -0.007 RESID 115 (Q): 5.337 0.275 ----- -1.575 0.462 -0.396 RESID 116 (T): 7.110 -0.376 ----- 1.664 -2.267 0.892 RESID 117 (D): 0.040 0.267 ----- -2.513 0.870 -0.732 RESID 118 (L): 2.684 -0.065 ----- 1.286 0.626 0.777 RESID 119 (E): 4.059 0.187 ----- -0.429 2.454 0.716 RESID 120 (H): 0.690 ----- ----- -2.305 -0.086 -0.336 RESID 121 (H): ----- -0.822 ----- -0.811 -2.262 ----- RESID 122 (H): 5.305 -0.600 ----- 1.395 -3.003 0.252 RESID 123 (H): 4.019 0.194 ----- -1.087 1.182 0.287 RESID 124 (H): 2.990 -0.280 ----- 1.634 0.314 0.382 DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 99 Average Difference: -0.315 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 114 Average Difference: 0.110 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.711 ppm Count: 121 Average Difference: 0.260 +/- 1.698 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 117 Average Difference: 0.396 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 101 Average Difference: 0.031 +/- 0.653 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.451 1.909 RESID 3 (Q): HA 3.888 3.888 4.462 -0.574 RESID 3 (Q): CA 58.742 58.742 56.527 2.215 RESID 3 (Q): CB 28.383 28.383 28.673 -0.290 RESID 3 (Q): H 9.398 9.398 8.489 0.909 RESID 4 (E): N 119.689 119.689 119.986 -0.297 RESID 4 (E): HA 4.674 4.674 4.201 0.473 RESID 4 (E): CA 57.807 57.807 58.125 -0.318 RESID 4 (E): CB 28.700 28.700 28.990 -0.290 RESID 4 (E): H 7.464 7.464 8.837 -1.373 RESID 5 (L): N 114.872 114.872 121.651 -6.779 RESID 5 (L): HA 3.701 3.701 4.146 -0.445 RESID 5 (L): CA 57.738 57.738 57.993 -0.255 RESID 5 (L): CB 40.815 40.815 41.995 -1.180 RESID 5 (L): H 8.206 8.206 7.750 0.456 RESID 6 (S): N 109.762 109.762 113.516 -3.754 RESID 6 (S): HA 4.092 4.092 4.160 -0.068 RESID 6 (S): CA 60.415 60.415 61.985 -1.570 RESID 6 (S): CB 63.391 63.391 62.593 0.798 RESID 6 (S): H 8.253 8.253 8.307 -0.054 RESID 7 (Q): N 117.498 117.498 122.304 -4.806 RESID 7 (Q): HA 3.955 3.955 4.227 -0.272 RESID 7 (Q): CA 58.425 58.425 58.002 0.423 RESID 7 (Q): CB 28.739 28.739 28.372 0.367 RESID 7 (Q): H 8.673 8.673 7.853 0.820 RESID 8 (H): HA 3.797 3.797 4.345 -0.548 RESID 8 (H): CA 59.055 59.055 60.119 -1.064 RESID 8 (H): CB 29.109 29.109 30.198 -1.089 RESID 9 (E): N 120.354 120.354 119.709 0.645 RESID 9 (E): HA 3.959 3.959 4.513 -0.554 RESID 9 (E): CA 60.258 60.258 58.665 1.593 RESID 9 (E): CB 29.227 29.227 29.489 -0.262 RESID 9 (E): H 7.690 7.690 8.537 -0.847 RESID 10 (R): N 118.753 118.753 120.434 -1.681 RESID 10 (R): HA 4.099 4.099 4.072 0.027 RESID 10 (R): CA 58.221 58.221 59.538 -1.317 RESID 10 (R): CB 29.095 29.095 30.158 -1.063 RESID 10 (R): H 8.928 8.928 7.959 0.969 RESID 11 (Y): N 121.288 121.288 119.742 1.546 RESID 11 (Y): HA 4.189 4.189 4.244 -0.055 RESID 11 (Y): CA 61.236 61.236 62.138 -0.902 RESID 11 (Y): CB 37.861 37.861 38.341 -0.480 RESID 11 (Y): H 7.562 7.562 8.499 -0.937 RESID 12 (V): N 119.304 119.304 119.525 -0.221 RESID 12 (V): HA 3.083 3.083 3.695 -0.612 RESID 12 (V): CA 66.835 66.835 66.572 0.263 RESID 12 (V): CB 31.099 31.099 31.480 -0.381 RESID 12 (V): H 8.075 8.075 7.731 0.344 RESID 13 (E): N 119.685 119.685 120.964 -1.279 RESID 13 (E): HA 4.155 4.155 4.054 0.101 RESID 13 (E): CA 59.425 59.425 59.381 0.044 RESID 13 (E): CB 29.188 29.188 29.151 0.037 RESID 13 (E): H 8.278 8.278 8.034 0.244 RESID 14 (Q): N 119.682 119.682 119.827 -0.145 RESID 14 (Q): HA 3.656 3.656 4.072 -0.416 RESID 14 (Q): CA 59.969 59.969 58.709 1.260 RESID 14 (Q): CB 29.673 29.673 28.257 1.416 RESID 14 (Q): H 7.653 7.653 8.218 -0.565 RESID 15 (L): N 121.000 121.000 119.761 1.239 RESID 15 (L): HA 3.921 3.921 4.021 -0.100 RESID 15 (L): CA 58.455 58.455 57.725 0.730 RESID 15 (L): CB 40.760 40.760 41.080 -0.320 RESID 15 (L): H 8.402 8.402 8.654 -0.252 RESID 16 (K): HA 3.696 3.696 3.891 -0.195 RESID 16 (K): CA 60.258 60.258 60.233 0.024 RESID 16 (K): CB 32.135 32.135 32.271 -0.136 RESID 17 (Q): N 117.558 117.558 118.392 -0.834 RESID 17 (Q): HA 3.887 3.887 4.093 -0.206 RESID 17 (Q): CA 58.442 58.442 58.656 -0.214 RESID 17 (Q): CB 28.045 28.045 28.799 -0.753 RESID 17 (Q): H 7.849 7.849 7.951 -0.102 RESID 18 (A): N 120.288 120.288 123.215 -2.927 RESID 18 (A): HA 3.788 3.788 4.194 -0.406 RESID 18 (A): CA 54.893 54.893 54.871 0.022 RESID 18 (A): CB 17.396 17.396 18.651 -1.256 RESID 18 (A): H 8.504 8.504 8.420 0.084 RESID 19 (L): N 116.974 116.974 118.253 -1.279 RESID 19 (L): HA 3.759 3.759 4.065 -0.306 RESID 19 (L): CA 57.552 57.552 56.892 0.660 RESID 19 (L): CB 40.693 40.693 41.724 -1.031 RESID 19 (L): H 8.143 8.143 8.523 -0.380 RESID 20 (K): N 117.776 117.776 121.812 -4.036 RESID 20 (K): HA 3.955 3.955 4.040 -0.085 RESID 20 (K): CA 59.544 59.544 59.736 -0.192 RESID 20 (K): CB 30.486 30.486 32.368 -1.882 RESID 20 (K): H 8.340 8.340 7.922 0.418 RESID 21 (T): N 116.373 116.373 112.083 4.290 RESID 21 (T): HA 4.107 4.107 4.236 -0.129 RESID 21 (T): CA 64.611 64.611 64.479 0.132 RESID 21 (T): CB 68.811 68.811 68.427 0.384 RESID 21 (T): H 7.302 7.302 7.976 -0.674 RESID 22 (R): N 118.647 118.647 119.276 -0.629 RESID 22 (R): HA 4.362 4.362 4.469 -0.107 RESID 22 (R): CA 54.065 54.065 55.764 -1.699 RESID 22 (R): CB 29.528 29.528 31.040 -1.512 RESID 22 (R): H 7.290 7.290 7.490 -0.200 RESID 23 (G): N 108.637 108.637 108.323 0.314 RESID 23 (G): CA 46.112 46.112 46.263 -0.151 RESID 23 (G): H 7.881 7.881 7.598 0.283 RESID 24 (V): N 117.390 117.390 119.759 -2.369 RESID 24 (V): HA 4.014 4.014 3.752 0.262 RESID 24 (V): CA 61.668 61.668 65.316 -3.648 RESID 24 (V): CB 32.372 32.372 32.040 0.332 RESID 24 (V): H 7.333 7.333 7.630 -0.297 RESID 25 (K): N 127.322 127.322 113.751 13.571 RESID 25 (K): HA 4.332 4.332 4.259 0.073 RESID 25 (K): CA 55.762 55.762 55.935 -0.173 RESID 25 (K): CB 31.761 31.761 32.454 -0.693 RESID 25 (K): H 8.722 8.722 7.620 1.102 RESID 26 (V): N 120.568 120.568 119.370 1.198 RESID 26 (V): HA 4.078 4.078 4.351 -0.273 RESID 26 (V): CA 60.665 60.665 61.593 -0.928 RESID 26 (V): CB 33.647 33.647 33.925 -0.278 RESID 26 (V): H 7.119 7.119 8.285 -1.166 RESID 27 (K): N 125.675 125.675 127.830 -2.155 RESID 27 (K): HA 4.326 4.326 4.346 -0.020 RESID 27 (K): CA 55.411 55.411 55.348 0.063 RESID 27 (K): CB 31.959 31.959 35.044 -3.085 RESID 27 (K): H 8.570 8.570 8.072 0.498 RESID 28 (Y): HA 4.017 4.017 4.486 -0.469 RESID 28 (Y): CA 56.412 56.412 58.829 -2.417 RESID 28 (Y): CB 40.840 40.840 38.797 2.043 RESID 29 (A): N 120.743 120.743 127.677 -6.934 RESID 29 (A): HA 3.668 3.668 4.156 -0.488 RESID 29 (A): CA 54.678 54.678 54.882 -0.203 RESID 29 (A): CB 18.000 18.000 19.062 -1.062 RESID 29 (A): H 8.323 8.323 8.750 -0.427 RESID 30 (D): N 117.202 117.202 118.878 -1.676 RESID 30 (D): HA 4.281 4.281 4.624 -0.343 RESID 30 (D): CA 56.553 56.553 56.414 0.139 RESID 30 (D): CB 39.807 39.807 39.382 0.425 RESID 30 (D): H 6.872 6.872 8.901 -2.029 RESID 31 (L): N 122.273 122.273 119.201 3.072 RESID 31 (L): HA 3.546 3.546 4.379 -0.833 RESID 31 (L): CA 56.725 56.725 56.539 0.186 RESID 31 (L): CB 40.658 40.658 42.251 -1.593 RESID 31 (L): H 7.433 7.433 7.645 -0.212 RESID 32 (L): N 123.376 123.376 119.224 4.152 RESID 32 (L): HA 3.615 3.615 4.239 -0.624 RESID 32 (L): CA 58.096 58.096 58.242 -0.146 RESID 32 (L): CB 40.542 40.542 41.468 -0.926 RESID 32 (L): H 8.727 8.727 7.948 0.779 RESID 33 (K): N 118.078 118.078 120.433 -2.355 RESID 33 (K): HA 4.213 4.213 4.549 -0.336 RESID 33 (K): CA 59.098 59.098 59.298 -0.200 RESID 33 (K): CB 31.890 31.890 32.154 -0.264 RESID 33 (K): H 7.149 7.149 7.629 -0.480 RESID 34 (F): N 117.398 117.398 120.091 -2.693 RESID 34 (F): CA 56.695 56.695 61.640 -4.945 RESID 34 (F): CB 41.219 41.219 39.030 2.189 RESID 34 (F): H 7.633 7.633 8.530 -0.897 RESID 35 (F): HA 3.793 3.793 4.091 -0.298 RESID 35 (F): CA 61.592 61.592 61.980 -0.388 RESID 35 (F): CB 37.014 37.014 39.448 -2.434 RESID 36 (D): N 120.136 120.136 119.355 0.781 RESID 36 (D): HA 4.096 4.096 4.503 -0.407 RESID 36 (D): CA 56.941 56.941 57.323 -0.382 RESID 36 (D): CB 39.104 39.104 40.820 -1.716 RESID 36 (D): H 8.330 8.330 8.952 -0.622 RESID 37 (F): N 121.883 121.883 121.405 0.478 RESID 37 (F): HA 4.258 4.258 4.428 -0.170 RESID 37 (F): CA 59.698 59.698 60.219 -0.521 RESID 37 (F): CB 40.185 40.185 39.170 1.015 RESID 37 (F): H 7.794 7.794 8.146 -0.352 RESID 38 (V): N 118.525 118.525 118.998 -0.473 RESID 38 (V): HA 3.039 3.039 3.356 -0.317 RESID 38 (V): CA 66.882 66.882 65.972 0.910 RESID 38 (V): CB 30.688 30.688 31.594 -0.906 RESID 38 (V): H 8.262 8.262 7.795 0.467 RESID 39 (K): HA 3.456 3.456 3.903 -0.447 RESID 39 (K): CA 59.054 59.054 59.191 -0.137 RESID 39 (K): CB 31.696 31.696 31.954 -0.258 RESID 40 (D): HA 4.445 4.445 4.567 -0.122 RESID 40 (D): CA 56.985 56.985 56.768 0.217 RESID 40 (D): CB 40.692 40.692 41.639 -0.947 RESID 41 (I): N 120.641 120.641 120.164 0.477 RESID 41 (I): HA 4.025 4.025 3.949 0.076 RESID 41 (I): CA 61.652 61.652 64.532 -2.881 RESID 41 (I): CB 38.064 38.064 38.798 -0.734 RESID 41 (I): H 8.788 8.788 7.971 0.817 RESID 42 (C): N 117.896 117.896 116.379 1.517 RESID 42 (C): CA 56.172 56.172 55.894 0.278 RESID 42 (C): CB 28.324 28.324 28.103 0.221 RESID 42 (C): H 7.180 7.180 7.448 -0.268 RESID 43 (P): HA 4.315 4.315 4.092 0.223 RESID 43 (P): CA 65.003 65.003 63.481 1.522 RESID 43 (P): CB 30.715 30.715 31.522 -0.807 RESID 44 (W): N 113.823 113.823 116.260 -2.437 RESID 44 (W): HA 4.305 4.305 4.367 -0.062 RESID 44 (W): CA 55.398 55.398 56.930 -1.532 RESID 44 (W): CB 27.811 27.811 28.789 -0.978 RESID 44 (W): H 6.591 6.591 7.181 -0.590 RESID 45 (F): N 123.100 123.100 115.890 7.210 RESID 45 (F): HA 4.001 4.001 5.002 -1.001 RESID 45 (F): CA 62.809 62.809 54.464 8.345 RESID 45 (F): CB 34.935 34.935 38.292 -3.357 RESID 45 (F): H 7.239 7.239 7.412 -0.173 RESID 46 (P): HA 4.012 4.012 4.198 -0.186 RESID 46 (P): CA 64.531 64.531 64.580 -0.049 RESID 46 (P): CB 30.487 30.487 31.643 -1.156 RESID 47 (Q): N 114.502 114.502 116.870 -2.368 RESID 47 (Q): HA 3.937 3.937 4.085 -0.148 RESID 47 (Q): CA 58.404 58.404 58.057 0.347 RESID 47 (Q): CB 28.320 28.320 27.518 0.802 RESID 47 (Q): H 6.518 6.518 8.537 -2.019 RESID 48 (E): N 117.358 117.358 118.819 -1.461 RESID 48 (E): HA 4.038 4.038 4.192 -0.154 RESID 48 (E): CA 58.172 58.172 56.678 1.494 RESID 48 (E): CB 28.954 28.954 30.064 -1.111 RESID 48 (E): H 7.318 7.318 7.785 -0.467 RESID 49 (G): N 105.534 105.534 107.770 -2.236 RESID 49 (G): CA 47.303 47.303 45.655 1.648 RESID 49 (G): H 7.296 7.296 7.671 -0.375 RESID 50 (T): N 114.069 114.069 112.891 1.178 RESID 50 (T): HA 4.234 4.234 4.203 0.031 RESID 50 (T): CA 61.683 61.683 60.917 0.766 RESID 50 (T): CB 70.718 70.718 70.415 0.303 RESID 50 (T): H 7.597 7.597 7.642 -0.045 RESID 51 (I): HA 4.125 4.125 3.836 0.289 RESID 51 (I): CA 59.870 59.870 61.765 -1.895 RESID 51 (I): CB 35.288 35.288 38.771 -3.483 RESID 52 (D): N 121.791 121.791 125.888 -4.097 RESID 52 (D): HA 4.623 4.623 4.760 -0.137 RESID 52 (D): CA 51.732 51.732 52.529 -0.797 RESID 52 (D): CB 42.461 42.461 44.156 -1.695 RESID 52 (D): H 7.168 7.168 8.064 -0.896 RESID 53 (I): N 119.537 119.537 119.360 0.177 RESID 53 (I): HA 4.135 4.135 4.608 -0.473 RESID 53 (I): CA 61.796 61.796 61.780 0.016 RESID 53 (I): CB 37.815 37.815 39.809 -1.994 RESID 53 (I): H 8.336 8.336 8.383 -0.047 RESID 54 (K): N 123.592 123.592 122.017 1.575 RESID 54 (K): HA 4.105 4.105 4.072 0.033 RESID 54 (K): CA 59.972 59.972 60.097 -0.125 RESID 54 (K): CB 31.748 31.748 32.310 -0.562 RESID 54 (K): H 8.104 8.104 7.908 0.196 RESID 55 (R): N 120.511 120.511 118.649 1.862 RESID 55 (R): HA 4.301 4.301 4.151 0.150 RESID 55 (R): CA 59.903 59.903 59.446 0.457 RESID 55 (R): CB 30.056 30.056 30.342 -0.286 RESID 55 (R): H 9.196 9.196 8.993 0.203 RESID 56 (W): N 120.681 120.681 122.164 -1.483 RESID 56 (W): HA 4.703 4.703 4.637 0.066 RESID 56 (W): CA 59.406 59.406 59.656 -0.250 RESID 56 (W): CB 30.014 30.014 29.041 0.973 RESID 56 (W): H 8.899 8.899 7.818 1.081 RESID 57 (R): N 122.115 122.115 119.964 2.151 RESID 57 (R): HA 4.407 4.407 3.363 1.044 RESID 57 (R): CA 60.027 60.027 58.399 1.628 RESID 57 (R): CB 29.786 29.786 29.390 0.396 RESID 57 (R): H 9.210 9.210 8.140 1.070 RESID 58 (R): N 120.918 120.918 119.217 1.701 RESID 58 (R): CA 59.845 59.845 59.549 0.296 RESID 58 (R): CB 29.729 29.729 30.006 -0.277 RESID 58 (R): H 7.640 7.640 7.691 -0.051 RESID 59 (V): HA 3.764 3.764 3.704 0.060 RESID 59 (V): CA 66.000 66.000 65.883 0.117 RESID 59 (V): CB 30.832 30.832 31.480 -0.648 RESID 59 (V): H 7.916 7.916 7.618 0.298 RESID 60 (G): N 106.856 106.856 107.528 -0.672 RESID 60 (G): CA 46.081 46.081 47.298 -1.217 RESID 60 (G): H 7.623 7.623 8.325 -0.702 RESID 61 (D): N 123.308 123.308 122.196 1.112 RESID 61 (D): HA 4.225 4.225 4.474 -0.249 RESID 61 (D): CA 56.800 56.800 57.254 -0.454 RESID 61 (D): CB 39.484 39.484 40.772 -1.288 RESID 61 (D): H 8.203 8.203 8.051 0.152 RESID 62 (C): N 120.841 120.841 118.534 2.307 RESID 62 (C): HA 4.238 4.238 4.003 0.235 RESID 62 (C): CA 62.950 62.950 64.103 -1.153 RESID 62 (C): CB 26.503 26.503 26.713 -0.210 RESID 62 (C): H 7.795 7.795 7.562 0.233 RESID 63 (F): N 119.763 119.763 118.723 1.040 RESID 63 (F): HA 4.278 4.278 4.277 0.001 RESID 63 (F): CA 58.657 58.657 61.379 -2.722 RESID 63 (F): CB 36.990 36.990 38.187 -1.197 RESID 63 (F): H 8.647 8.647 7.632 1.015 RESID 64 (Q): N 118.578 118.578 119.836 -1.258 RESID 64 (Q): HA 4.308 4.308 4.173 0.135 RESID 64 (Q): CA 59.333 59.333 58.828 0.505 RESID 64 (Q): CB 28.579 28.579 28.477 0.102 RESID 64 (Q): H 8.261 8.261 8.459 -0.198 RESID 65 (D): N 119.534 119.534 121.129 -1.595 RESID 65 (D): HA 4.484 4.484 4.440 0.044 RESID 65 (D): CA 57.329 57.329 56.942 0.387 RESID 65 (D): CB 39.671 39.671 40.916 -1.245 RESID 65 (D): H 8.338 8.338 8.386 -0.048 RESID 66 (Y): N 123.600 123.600 122.211 1.389 RESID 66 (Y): HA 4.502 4.502 3.967 0.535 RESID 66 (Y): CA 61.231 61.231 62.248 -1.018 RESID 66 (Y): CB 38.433 38.433 38.556 -0.123 RESID 66 (Y): H 7.804 7.804 8.511 -0.707 RESID 67 (Y): N 122.825 122.825 118.079 4.746 RESID 67 (Y): HA 3.997 3.997 4.221 -0.224 RESID 67 (Y): CA 61.903 61.903 61.344 0.558 RESID 67 (Y): CB 38.946 38.946 38.560 0.386 RESID 67 (Y): H 9.100 9.100 8.132 0.968 RESID 68 (N): N 118.826 118.826 116.871 1.955 RESID 68 (N): HA 4.283 4.283 4.298 -0.015 RESID 68 (N): CA 55.432 55.432 55.958 -0.526 RESID 68 (N): CB 37.876 37.876 38.278 -0.402 RESID 68 (N): H 8.853 8.853 8.583 0.270 RESID 69 (T): N 114.242 114.242 115.842 -1.600 RESID 69 (T): HA 3.837 3.837 4.048 -0.211 RESID 69 (T): CA 65.328 65.328 65.563 -0.235 RESID 69 (T): CB 69.249 69.249 68.123 1.126 RESID 69 (T): H 7.847 7.847 8.113 -0.266 RESID 70 (F): N 117.970 117.970 118.135 -0.165 RESID 70 (F): HA 4.564 4.564 4.408 0.156 RESID 70 (F): CA 58.242 58.242 58.187 0.055 RESID 70 (F): CB 41.074 41.074 38.543 2.531 RESID 70 (F): H 8.489 8.489 7.218 1.271 RESID 71 (G): N 109.516 109.516 108.334 1.182 RESID 71 (G): CA 45.032 45.032 44.785 0.247 RESID 71 (G): H 7.968 7.968 7.548 0.420 RESID 72 (P): HA 4.711 4.711 4.401 0.310 RESID 72 (P): CA 63.297 63.297 62.313 0.984 RESID 72 (P): CB 31.744 31.744 31.710 0.033 RESID 73 (E): N 117.720 117.720 126.454 -8.734 RESID 73 (E): HA 3.899 3.899 4.040 -0.141 RESID 73 (E): CA 58.736 58.736 58.714 0.022 RESID 73 (E): CB 28.863 28.863 29.551 -0.688 RESID 73 (E): H 8.586 8.586 8.755 -0.169 RESID 74 (K): N 116.974 116.974 118.767 -1.793 RESID 74 (K): HA 4.389 4.389 4.435 -0.046 RESID 74 (K): CA 55.185 55.185 54.739 0.446 RESID 74 (K): CB 34.087 34.087 30.880 3.207 RESID 74 (K): H 7.505 7.505 8.086 -0.581 RESID 75 (V): N 117.309 117.309 123.491 -6.182 RESID 75 (V): HA 4.313 4.313 4.217 0.096 RESID 75 (V): CA 62.045 62.045 61.369 0.676 RESID 75 (V): CB 31.984 31.984 32.353 -0.369 RESID 75 (V): H 7.402 7.402 7.378 0.024 RESID 76 (P): HA 4.562 4.562 4.536 0.026 RESID 76 (P): CA 61.687 61.687 62.822 -1.135 RESID 76 (P): CB 31.731 31.731 32.653 -0.922 RESID 77 (V): N 120.870 120.870 121.274 -0.404 RESID 77 (V): HA 3.828 3.828 4.160 -0.332 RESID 77 (V): CA 65.838 65.838 64.205 1.633 RESID 77 (V): CB 31.387 31.387 31.979 -0.592 RESID 77 (V): H 8.473 8.473 8.727 -0.254 RESID 78 (I): HA 3.852 3.852 3.848 0.004 RESID 78 (I): CA 61.125 61.125 63.925 -2.800 RESID 78 (I): CB 37.135 37.135 36.790 0.345 RESID 78 (I): H 8.388 8.388 8.077 0.311 RESID 79 (A): N 123.960 123.960 123.642 0.318 RESID 79 (A): HA 3.890 3.890 4.028 -0.138 RESID 79 (A): CA 54.889 54.889 54.521 0.368 RESID 79 (A): CB 17.623 17.623 18.461 -0.838 RESID 79 (A): H 7.953 7.953 8.028 -0.075 RESID 80 (F): N 114.330 114.330 116.121 -1.791 RESID 80 (F): HA 4.431 4.431 4.350 0.081 RESID 80 (F): CA 61.312 61.312 59.978 1.334 RESID 80 (F): CB 37.656 37.656 39.092 -1.436 RESID 80 (F): H 7.499 7.499 8.238 -0.739 RESID 81 (S): N 115.971 115.971 113.837 2.134 RESID 81 (S): HA 4.206 4.206 4.355 -0.149 RESID 81 (S): CA 58.432 58.432 59.574 -1.142 RESID 81 (S): CB 63.575 63.575 63.452 0.124 RESID 81 (S): H 8.225 8.225 7.478 0.747 RESID 82 (Y): N 121.997 121.997 123.655 -1.658 RESID 82 (Y): HA 4.447 4.447 4.287 0.160 RESID 82 (Y): CA 55.885 55.885 59.453 -3.568 RESID 82 (Y): CB 37.838 37.838 38.618 -0.780 RESID 82 (Y): H 8.378 8.378 7.543 0.835 RESID 83 (W): N 120.268 120.268 118.819 1.449 RESID 83 (W): CA 57.393 57.393 59.256 -1.863 RESID 83 (W): CB 28.894 28.894 28.672 0.223 RESID 83 (W): H 8.546 8.546 8.733 -0.187 RESID 84 (N): HA 4.220 4.220 3.932 0.288 RESID 84 (N): CA 56.629 56.629 55.942 0.687 RESID 84 (N): CB 39.065 39.065 37.606 1.458 RESID 85 (L): HA 4.046 4.046 4.344 -0.298 RESID 85 (L): CA 58.142 58.142 56.913 1.229 RESID 85 (L): CB 41.692 41.692 42.016 -0.324 RESID 86 (I): N 117.000 117.000 120.236 -3.236 RESID 86 (I): HA 3.446 3.446 3.514 -0.068 RESID 86 (I): CA 61.283 61.283 63.843 -2.560 RESID 86 (I): CB 34.412 34.412 36.182 -1.770 RESID 86 (I): H 7.882 7.882 7.765 0.117 RESID 87 (K): HA 3.226 3.226 4.150 -0.924 RESID 87 (K): CA 59.996 59.996 59.434 0.562 RESID 87 (K): CB 31.050 31.050 32.576 -1.526 RESID 88 (E): N 116.404 116.404 118.429 -2.025 RESID 88 (E): HA 3.847 3.847 4.247 -0.400 RESID 88 (E): CA 58.911 58.911 58.191 0.720 RESID 88 (E): CB 28.969 28.969 29.663 -0.694 RESID 88 (E): H 7.689 7.689 7.752 -0.063 RESID 89 (L): N 118.193 118.193 122.404 -4.211 RESID 89 (L): HA 3.889 3.889 4.116 -0.227 RESID 89 (L): CA 57.963 57.963 57.315 0.648 RESID 89 (L): CB 41.300 41.300 41.934 -0.634 RESID 89 (L): H 7.415 7.415 8.079 -0.664 RESID 90 (I): N 115.471 115.471 120.552 -5.081 RESID 90 (I): HA 3.418 3.418 3.599 -0.181 RESID 90 (I): CA 64.908 64.908 64.244 0.664 RESID 90 (I): CB 37.594 37.594 37.592 0.002 RESID 90 (I): H 7.718 7.718 7.709 0.009 RESID 91 (D): HA 3.720 3.720 4.382 -0.662 RESID 91 (D): CA 57.664 57.664 57.314 0.350 RESID 91 (D): CB 40.532 40.532 40.781 -0.248 RESID 92 (K): N 119.253 119.253 118.315 0.938 RESID 92 (K): CA 58.897 58.897 56.307 2.590 RESID 92 (K): CB 31.988 31.988 32.023 -0.035 RESID 92 (K): H 7.869 7.869 7.902 -0.033 RESID 93 (K): HA 4.531 4.531 4.038 0.493 RESID 93 (K): CA 55.258 55.258 59.162 -3.904 RESID 93 (K): CB 32.169 32.169 31.862 0.307 RESID 94 (E): N 116.729 116.729 120.742 -4.013 RESID 94 (E): HA 4.133 4.133 4.077 0.056 RESID 94 (E): CA 59.319 59.319 59.180 0.139 RESID 94 (E): CB 27.375 27.375 29.316 -1.941 RESID 94 (E): H 8.393 8.393 7.656 0.737 RESID 95 (V): N 121.696 121.696 116.978 4.718 RESID 95 (V): HA 4.482 4.482 3.875 0.607 RESID 95 (V): CA 66.721 66.721 63.634 3.087 RESID 95 (V): CB 33.894 33.894 32.405 1.489 RESID 95 (V): H 7.923 7.923 7.872 0.051 RESID 97 (P): HA 4.358 4.358 4.849 -0.491 RESID 97 (P): CA 62.607 62.607 62.433 0.174 RESID 97 (P): CB 31.874 31.874 32.653 -0.779 RESID 98 (Q): N 117.731 117.731 118.879 -1.148 RESID 98 (Q): HA 3.925 3.925 4.102 -0.177 RESID 98 (Q): CA 58.608 58.608 58.280 0.328 RESID 98 (Q): CB 28.521 28.521 27.919 0.602 RESID 98 (Q): H 8.359 8.359 8.439 -0.080 RESID 99 (V): N 121.326 121.326 118.116 3.210 RESID 99 (V): HA 3.420 3.420 3.765 -0.345 RESID 99 (V): CA 66.404 66.404 65.808 0.596 RESID 99 (V): CB 31.619 31.619 31.065 0.554 RESID 99 (V): H 7.901 7.901 8.328 -0.427 RESID 100 (M): N 120.447 120.447 115.755 4.692 RESID 100 (M): HA 3.812 3.812 4.258 -0.446 RESID 100 (M): CA 59.297 59.297 57.936 1.361 RESID 100 (M): CB 32.099 32.099 33.069 -0.970 RESID 100 (M): H 7.509 7.509 7.585 -0.076 RESID 101 (A): N 119.458 119.458 121.159 -1.701 RESID 101 (A): HA 4.210 4.210 4.264 -0.054 RESID 101 (A): CA 54.752 54.752 54.364 0.388 RESID 101 (A): CB 17.521 17.521 18.628 -1.107 RESID 101 (A): H 7.889 7.889 7.590 0.299 RESID 102 (A): N 119.627 119.627 121.070 -1.443 RESID 102 (A): HA 3.993 3.993 4.190 -0.197 RESID 102 (A): CA 54.888 54.888 54.236 0.652 RESID 102 (A): CB 17.344 17.344 18.577 -1.233 RESID 102 (A): H 7.563 7.563 8.286 -0.723 RESID 103 (V): N 122.690 122.690 118.917 3.773 RESID 103 (V): HA 4.073 4.073 3.880 0.193 RESID 103 (V): CA 61.685 61.685 65.468 -3.783 RESID 103 (V): CB 33.222 33.222 31.522 1.700 RESID 103 (V): H 8.828 8.828 7.913 0.915 RESID 104 (A): N 128.041 128.041 120.644 7.397 RESID 104 (A): HA 4.269 4.269 4.036 0.233 RESID 104 (A): CA 52.141 52.141 54.910 -2.769 RESID 104 (A): CB 18.940 18.940 18.381 0.559 RESID 104 (A): H 8.367 8.367 7.514 0.853 RESID 105 (Q): N 120.265 120.265 115.805 4.460 RESID 105 (Q): CA 56.931 56.931 57.646 -0.715 RESID 105 (Q): CB 29.020 29.020 29.606 -0.586 RESID 105 (Q): H 8.356 8.356 7.689 0.667 RESID 106 (T): HA 4.320 4.320 4.253 0.067 RESID 106 (T): CA 61.346 61.346 64.287 -2.941 RESID 106 (T): CB 69.293 69.293 68.971 0.322 RESID 107 (E): N 122.706 122.706 121.172 1.534 RESID 107 (E): HA 4.182 4.182 4.267 -0.085 RESID 107 (E): CA 56.576 56.576 58.348 -1.772 RESID 107 (E): CB 29.936 29.936 30.491 -0.555 RESID 107 (E): H 8.404 8.404 7.876 0.528 RESID 108 (E): N 122.034 122.034 116.763 5.271 RESID 108 (E): HA 4.161 4.161 3.953 0.208 RESID 108 (E): CA 56.649 56.649 58.538 -1.889 RESID 108 (E): CB 29.676 29.676 28.713 0.963 RESID 108 (E): H 7.341 7.341 7.728 -0.387 RESID 109 (I): N 122.151 122.151 122.422 -0.271 RESID 109 (I): HA 4.047 4.047 3.725 0.322 RESID 109 (I): CA 61.565 61.565 62.420 -0.855 RESID 109 (I): CB 38.104 38.104 37.126 0.978 RESID 109 (I): H 8.058 8.058 8.339 -0.281 RESID 110 (L): N 122.427 122.427 113.646 8.781 RESID 110 (L): HA 4.276 4.276 3.792 0.484 RESID 110 (L): CA 55.151 55.151 55.963 -0.812 RESID 110 (L): CB 32.255 32.255 39.695 -7.440 RESID 110 (L): H 8.194 8.194 8.017 0.177 RESID 111 (K): HA 4.247 4.247 4.321 -0.074 RESID 111 (K): CA 56.137 56.137 57.610 -1.473 RESID 111 (K): CB 32.569 32.569 33.722 -1.153 RESID 112 (S): N 116.453 116.453 115.709 0.744 RESID 112 (S): HA 4.175 4.175 4.147 0.028 RESID 112 (S): CA 58.311 58.311 59.525 -1.214 RESID 112 (S): CB 63.441 63.441 62.015 1.426 RESID 112 (S): H 8.204 8.204 8.018 0.186 RESID 113 (N): N 119.747 119.747 114.315 5.432 RESID 113 (N): HA 4.644 4.644 4.369 0.275 RESID 113 (N): CA 53.645 53.645 54.555 -0.910 RESID 113 (N): CB 38.646 38.646 38.166 0.480 RESID 113 (N): H 7.944 7.944 8.861 -0.917 RESID 114 (S): N 115.433 115.433 115.205 0.228 RESID 114 (S): HA 4.336 4.336 4.374 -0.038 RESID 114 (S): CA 58.711 58.711 56.968 1.743 RESID 114 (S): CB 63.308 63.308 62.080 1.228 RESID 114 (S): H 7.962 7.962 8.085 -0.123 RESID 115 (Q): N 121.682 121.682 117.769 3.913 RESID 115 (Q): HA 4.274 4.274 3.821 0.453 RESID 115 (Q): CA 56.193 56.193 58.773 -2.580 RESID 115 (Q): CB 28.807 28.807 27.685 1.122 RESID 115 (Q): H 8.207 8.207 7.765 0.442 RESID 116 (T): N 114.715 114.715 108.667 6.048 RESID 116 (T): HA 4.225 4.225 4.583 -0.358 RESID 116 (T): CA 62.109 62.109 59.678 2.430 RESID 116 (T): CB 69.336 69.336 71.838 -2.502 RESID 116 (T): H 8.062 8.062 7.832 0.230 RESID 117 (D): N 122.602 122.602 121.659 0.943 RESID 117 (D): HA 4.568 4.568 4.489 0.079 RESID 117 (D): CA 54.204 54.204 56.301 -2.098 RESID 117 (D): CB 40.665 40.665 39.701 0.964 RESID 117 (D): H 8.065 8.065 8.739 -0.674 RESID 118 (L): N 122.140 122.140 119.218 2.922 RESID 118 (L): HA 4.155 4.155 4.243 -0.088 RESID 118 (L): CA 55.423 55.423 55.014 0.409 RESID 118 (L): CB 41.873 41.873 41.530 0.343 RESID 118 (L): H 8.085 8.085 7.490 0.595 RESID 119 (E): N 119.672 119.672 114.553 5.119 RESID 119 (E): HA 4.068 4.068 4.084 -0.016 RESID 119 (E): CA 56.565 56.565 57.739 -1.174 RESID 119 (E): CB 29.572 29.572 27.547 2.025 RESID 119 (E): H 8.143 8.143 7.661 0.482 RESID 120 (H): N 118.301 118.301 116.697 1.604 RESID 120 (H): CA 55.883 55.883 58.016 -2.133 RESID 120 (H): CB 29.270 29.270 29.508 -0.238 RESID 120 (H): H 8.107 8.107 8.598 -0.491 RESID 121 (H): HA 4.008 4.008 4.646 -0.638 RESID 121 (H): CA 55.166 55.166 55.938 -0.772 RESID 121 (H): CB 28.759 28.759 30.084 -1.325 RESID 122 (H): N 122.407 122.407 117.418 4.989 RESID 122 (H): HA 4.218 4.218 4.784 -0.566 RESID 122 (H): CA 56.081 56.081 54.930 1.151 RESID 122 (H): CB 29.371 29.371 32.792 -3.421 RESID 122 (H): H 8.489 8.489 7.981 0.508 RESID 123 (H): N 122.868 122.868 118.816 4.052 RESID 123 (H): HA 4.387 4.387 4.253 0.134 RESID 123 (H): CA 56.310 56.310 57.599 -1.288 RESID 123 (H): CB 29.502 29.502 28.580 0.922 RESID 123 (H): H 8.596 8.596 8.173 0.423 RESID 124 (H): N 123.734 123.734 121.672 2.062 RESID 124 (H): HA 4.557 4.557 4.852 -0.295 RESID 124 (H): CA 55.385 55.385 53.928 1.457 RESID 124 (H): CB 29.358 29.358 28.640 0.718 RESID 124 (H): H 8.255 8.255 8.089 0.166 N HA C CA CB H RESID 4 (E): -0.297 0.473 ----- -0.318 -0.290 -1.373 RESID 5 (L): -6.779 -0.445 ----- -0.255 -1.180 0.456 RESID 6 (S): -3.754 -0.068 ----- -1.570 0.798 -0.054 RESID 7 (Q): -4.806 -0.272 ----- 0.423 0.367 0.820 RESID 8 (H): ----- -0.548 ----- -1.064 -1.089 ----- RESID 9 (E): 0.645 -0.554 ----- 1.593 -0.262 -0.847 RESID 10 (R): -1.681 0.027 ----- -1.317 -1.063 0.969 RESID 11 (Y): 1.546 -0.055 ----- -0.902 -0.480 -0.937 RESID 12 (V): -0.221 -0.612 ----- 0.263 -0.381 0.344 RESID 13 (E): -1.279 0.101 ----- 0.044 0.037 0.244 RESID 14 (Q): -0.145 -0.416 ----- 1.260 1.416 -0.565 RESID 15 (L): 1.239 -0.100 ----- 0.730 -0.320 -0.252 RESID 16 (K): ----- -0.195 ----- 0.024 -0.136 ----- RESID 17 (Q): -0.834 -0.206 ----- -0.214 -0.753 -0.102 RESID 18 (A): -2.927 -0.406 ----- 0.022 -1.256 0.084 RESID 19 (L): -1.279 -0.306 ----- 0.660 -1.031 -0.380 RESID 20 (K): -4.036 -0.085 ----- -0.192 -1.882 0.418 RESID 21 (T): 4.290 -0.129 ----- 0.132 0.384 -0.674 RESID 22 (R): -0.629 -0.107 ----- -1.699 -1.512 -0.200 RESID 23 (G): 0.314 ----- ----- -0.151 ----- 0.283 RESID 24 (V): -2.369 0.262 ----- -3.648 0.332 -0.297 RESID 25 (K): 13.571 0.073 ----- -0.173 -0.693 1.102 RESID 26 (V): 1.198 -0.273 ----- -0.928 -0.278 -1.166 RESID 27 (K): -2.155 -0.020 ----- 0.063 -3.085 0.498 RESID 28 (Y): ----- -0.469 ----- -2.417 2.043 ----- RESID 29 (A): -6.934 -0.488 ----- -0.203 -1.062 -0.427 RESID 30 (D): -1.676 -0.343 ----- 0.139 0.425 -2.029 RESID 31 (L): 3.072 -0.833 ----- 0.186 -1.593 -0.212 RESID 32 (L): 4.152 -0.624 ----- -0.146 -0.926 0.779 RESID 33 (K): -2.355 -0.336 ----- -0.200 -0.264 -0.480 RESID 34 (F): -2.693 ----- ----- -4.945 2.189 -0.897 RESID 35 (F): ----- -0.298 ----- -0.388 -2.434 ----- RESID 36 (D): 0.781 -0.407 ----- -0.382 -1.716 -0.622 RESID 37 (F): 0.478 -0.170 ----- -0.521 1.015 -0.352 RESID 38 (V): -0.473 -0.317 ----- 0.910 -0.906 0.467 RESID 39 (K): ----- -0.447 ----- -0.137 -0.258 ----- RESID 40 (D): ----- -0.122 ----- 0.217 -0.947 ----- RESID 41 (I): 0.477 0.076 ----- -2.881 -0.734 0.817 RESID 42 (C): 1.517 ----- ----- 0.278 0.221 -0.268 RESID 43 (P): ----- 0.223 ----- 1.522 -0.807 ----- RESID 44 (W): -2.437 -0.062 ----- -1.532 -0.978 -0.590 RESID 45 (F): 7.210 -1.001 ----- 8.345 -3.357 -0.173 RESID 46 (P): ----- -0.186 ----- -0.049 -1.156 ----- RESID 47 (Q): -2.368 -0.148 ----- 0.347 0.802 -2.019 RESID 48 (E): -1.461 -0.154 ----- 1.494 -1.111 -0.467 RESID 49 (G): -2.236 ----- ----- 1.648 ----- -0.375 RESID 50 (T): 1.178 0.031 ----- 0.766 0.303 -0.045 RESID 51 (I): ----- 0.289 ----- -1.895 -3.483 ----- RESID 52 (D): -4.097 -0.137 ----- -0.797 -1.695 -0.896 RESID 53 (I): 0.177 -0.473 ----- 0.016 -1.994 -0.047 RESID 54 (K): 1.575 0.033 ----- -0.125 -0.562 0.196 RESID 55 (R): 1.862 0.150 ----- 0.457 -0.286 0.203 RESID 56 (W): -1.483 0.066 ----- -0.250 0.973 1.081 RESID 57 (R): 2.151 1.044 ----- 1.628 0.396 1.070 RESID 58 (R): 1.701 ----- ----- 0.296 -0.277 -0.051 RESID 59 (V): ----- 0.060 ----- 0.117 -0.648 0.298 RESID 60 (G): -0.672 ----- ----- -1.217 ----- -0.702 RESID 61 (D): 1.112 -0.249 ----- -0.454 -1.288 0.152 RESID 62 (C): 2.307 0.235 ----- -1.153 -0.210 0.233 RESID 63 (F): 1.040 0.001 ----- -2.722 -1.197 1.015 RESID 64 (Q): -1.258 0.135 ----- 0.505 0.102 -0.198 RESID 65 (D): -1.595 0.044 ----- 0.387 -1.245 -0.048 RESID 66 (Y): 1.389 0.535 ----- -1.018 -0.123 -0.707 RESID 67 (Y): 4.746 -0.224 ----- 0.558 0.386 0.968 RESID 68 (N): 1.955 -0.015 ----- -0.526 -0.402 0.270 RESID 69 (T): -1.600 -0.211 ----- -0.235 1.126 -0.266 RESID 70 (F): -0.165 0.156 ----- 0.055 2.531 1.271 RESID 71 (G): 1.182 ----- ----- 0.247 ----- 0.420 RESID 72 (P): ----- 0.310 ----- 0.984 0.033 ----- RESID 73 (E): -8.734 -0.141 ----- 0.022 -0.688 -0.169 RESID 74 (K): -1.793 -0.046 ----- 0.446 3.207 -0.581 RESID 75 (V): -6.182 0.096 ----- 0.676 -0.369 0.024 RESID 76 (P): ----- 0.026 ----- -1.135 -0.922 ----- RESID 77 (V): -0.404 -0.332 ----- 1.633 -0.592 -0.254 RESID 78 (I): ----- 0.004 ----- -2.800 0.345 0.311 RESID 79 (A): 0.318 -0.138 ----- 0.368 -0.838 -0.075 RESID 80 (F): -1.791 0.081 ----- 1.334 -1.436 -0.739 RESID 81 (S): 2.134 -0.149 ----- -1.142 0.124 0.747 RESID 82 (Y): -1.658 0.160 ----- -3.568 -0.780 0.835 RESID 83 (W): 1.449 ----- ----- -1.863 0.223 -0.187 RESID 84 (N): ----- 0.288 ----- 0.687 1.458 ----- RESID 85 (L): ----- -0.298 ----- 1.229 -0.324 ----- RESID 86 (I): -3.236 -0.068 ----- -2.560 -1.770 0.117 RESID 87 (K): ----- -0.924 ----- 0.562 -1.526 ----- RESID 88 (E): -2.025 -0.400 ----- 0.720 -0.694 -0.063 RESID 89 (L): -4.211 -0.227 ----- 0.648 -0.634 -0.664 RESID 90 (I): -5.081 -0.181 ----- 0.664 0.002 0.009 RESID 91 (D): ----- -0.662 ----- 0.350 -0.248 ----- RESID 92 (K): 0.938 ----- ----- 2.590 -0.035 -0.033 RESID 93 (K): ----- 0.493 ----- -3.904 0.307 ----- RESID 94 (E): -4.013 0.056 ----- 0.139 -1.941 0.737 RESID 95 (V): 4.718 0.607 ----- 3.087 1.489 0.051 RESID 97 (P): ----- -0.491 ----- 0.174 -0.779 ----- RESID 98 (Q): -1.148 -0.177 ----- 0.328 0.602 -0.080 RESID 99 (V): 3.210 -0.345 ----- 0.596 0.554 -0.427 RESID 100 (M): 4.692 -0.446 ----- 1.361 -0.970 -0.076 RESID 101 (A): -1.701 -0.054 ----- 0.388 -1.107 0.299 RESID 102 (A): -1.443 -0.197 ----- 0.652 -1.233 -0.723 RESID 103 (V): 3.773 0.193 ----- -3.783 1.700 0.915 RESID 104 (A): 7.397 0.233 ----- -2.769 0.559 0.853 RESID 105 (Q): 4.460 ----- ----- -0.715 -0.586 0.667 RESID 106 (T): ----- 0.067 ----- -2.941 0.322 ----- RESID 107 (E): 1.534 -0.085 ----- -1.772 -0.555 0.528 RESID 108 (E): 5.271 0.208 ----- -1.889 0.963 -0.387 RESID 109 (I): -0.271 0.322 ----- -0.855 0.978 -0.281 RESID 110 (L): 8.781 0.484 ----- -0.812 -7.440 0.177 RESID 111 (K): ----- -0.074 ----- -1.473 -1.153 ----- RESID 112 (S): 0.744 0.028 ----- -1.214 1.426 0.186 RESID 113 (N): 5.432 0.275 ----- -0.910 0.480 -0.917 RESID 114 (S): 0.228 -0.038 ----- 1.743 1.228 -0.123 RESID 115 (Q): 3.913 0.453 ----- -2.580 1.122 0.442 RESID 116 (T): 6.048 -0.358 ----- 2.430 -2.502 0.230 RESID 117 (D): 0.943 0.079 ----- -2.098 0.964 -0.674 RESID 118 (L): 2.922 -0.088 ----- 0.409 0.343 0.595 RESID 119 (E): 5.119 -0.016 ----- -1.174 2.025 0.482 RESID 120 (H): 1.604 ----- ----- -2.133 -0.238 -0.491 RESID 121 (H): ----- -0.638 ----- -0.772 -1.325 ----- RESID 122 (H): 4.989 -0.566 ----- 1.151 -3.421 0.508 RESID 123 (H): 4.052 0.134 ----- -1.288 0.922 0.423 RESID 124 (H): 2.062 -0.295 ----- 1.457 0.718 0.166 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 99 Average Difference: -0.415 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 114 Average Difference: 0.104 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.644 ppm Count: 121 Average Difference: 0.235 +/- 1.634 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 117 Average Difference: 0.374 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 101 Average Difference: 0.010 +/- 0.638 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.498 1.862 RESID 3 (Q): HA 3.888 3.888 4.437 -0.549 RESID 3 (Q): CA 58.742 58.742 56.794 1.948 RESID 3 (Q): CB 28.383 28.383 29.129 -0.746 RESID 3 (Q): H 9.398 9.398 8.191 1.207 RESID 4 (E): N 119.689 119.689 120.757 -1.068 RESID 4 (E): HA 4.674 4.674 4.188 0.486 RESID 4 (E): CA 57.807 57.807 57.945 -0.138 RESID 4 (E): CB 28.700 28.700 29.172 -0.472 RESID 4 (E): H 7.464 7.464 8.886 -1.422 RESID 5 (L): N 114.872 114.872 121.964 -7.092 RESID 5 (L): HA 3.701 3.701 4.118 -0.417 RESID 5 (L): CA 57.738 57.738 57.680 0.058 RESID 5 (L): CB 40.815 40.815 41.829 -1.014 RESID 5 (L): H 8.206 8.206 8.254 -0.048 RESID 6 (S): N 109.762 109.762 113.214 -3.452 RESID 6 (S): HA 4.092 4.092 4.125 -0.033 RESID 6 (S): CA 60.415 60.415 61.673 -1.258 RESID 6 (S): CB 63.391 63.391 62.708 0.683 RESID 6 (S): H 8.253 8.253 7.882 0.371 RESID 7 (Q): N 117.498 117.498 122.216 -4.718 RESID 7 (Q): HA 3.955 3.955 4.136 -0.181 RESID 7 (Q): CA 58.425 58.425 57.952 0.473 RESID 7 (Q): CB 28.739 28.739 28.308 0.431 RESID 7 (Q): H 8.673 8.673 7.921 0.752 RESID 8 (H): HA 3.797 3.797 4.474 -0.677 RESID 8 (H): CA 59.055 59.055 59.995 -0.940 RESID 8 (H): CB 29.109 29.109 30.213 -1.105 RESID 9 (E): N 120.354 120.354 119.452 0.902 RESID 9 (E): HA 3.959 3.959 4.148 -0.189 RESID 9 (E): CA 60.258 60.258 59.229 1.029 RESID 9 (E): CB 29.227 29.227 29.758 -0.531 RESID 9 (E): H 7.690 7.690 8.467 -0.777 RESID 10 (R): N 118.753 118.753 119.937 -1.184 RESID 10 (R): HA 4.099 4.099 4.032 0.067 RESID 10 (R): CA 58.221 58.221 59.460 -1.239 RESID 10 (R): CB 29.095 29.095 30.195 -1.100 RESID 10 (R): H 8.928 8.928 7.784 1.144 RESID 11 (Y): N 121.288 121.288 119.000 2.288 RESID 11 (Y): HA 4.189 4.189 4.261 -0.072 RESID 11 (Y): CA 61.236 61.236 61.803 -0.567 RESID 11 (Y): CB 37.861 37.861 38.198 -0.337 RESID 11 (Y): H 7.562 7.562 8.646 -1.084 RESID 12 (V): N 119.304 119.304 119.577 -0.273 RESID 12 (V): HA 3.083 3.083 3.702 -0.619 RESID 12 (V): CA 66.835 66.835 66.838 -0.003 RESID 12 (V): CB 31.099 31.099 31.761 -0.662 RESID 12 (V): H 8.075 8.075 7.874 0.201 RESID 13 (E): N 119.685 119.685 120.112 -0.427 RESID 13 (E): HA 4.155 4.155 4.036 0.119 RESID 13 (E): CA 59.425 59.425 59.433 -0.008 RESID 13 (E): CB 29.188 29.188 29.345 -0.157 RESID 13 (E): H 8.278 8.278 7.883 0.395 RESID 14 (Q): N 119.682 119.682 120.184 -0.502 RESID 14 (Q): HA 3.656 3.656 4.103 -0.447 RESID 14 (Q): CA 59.969 59.969 58.664 1.305 RESID 14 (Q): CB 29.673 29.673 28.346 1.327 RESID 14 (Q): H 7.653 7.653 8.190 -0.537 RESID 15 (L): N 121.000 121.000 119.346 1.654 RESID 15 (L): HA 3.921 3.921 4.042 -0.121 RESID 15 (L): CA 58.455 58.455 57.767 0.689 RESID 15 (L): CB 40.760 40.760 41.356 -0.596 RESID 15 (L): H 8.402 8.402 8.565 -0.163 RESID 16 (K): HA 3.696 3.696 3.868 -0.172 RESID 16 (K): CA 60.258 60.258 60.285 -0.027 RESID 16 (K): CB 32.135 32.135 32.268 -0.133 RESID 17 (Q): N 117.558 117.558 118.288 -0.730 RESID 17 (Q): HA 3.887 3.887 4.091 -0.204 RESID 17 (Q): CA 58.442 58.442 58.692 -0.250 RESID 17 (Q): CB 28.045 28.045 28.775 -0.730 RESID 17 (Q): H 7.849 7.849 7.969 -0.120 RESID 18 (A): N 120.288 120.288 123.200 -2.912 RESID 18 (A): HA 3.788 3.788 4.207 -0.419 RESID 18 (A): CA 54.893 54.893 54.819 0.074 RESID 18 (A): CB 17.396 17.396 18.687 -1.291 RESID 18 (A): H 8.504 8.504 8.285 0.219 RESID 19 (L): N 116.974 116.974 118.584 -1.610 RESID 19 (L): HA 3.759 3.759 4.038 -0.279 RESID 19 (L): CA 57.552 57.552 56.836 0.716 RESID 19 (L): CB 40.693 40.693 41.786 -1.093 RESID 19 (L): H 8.143 8.143 8.395 -0.252 RESID 20 (K): N 117.776 117.776 121.230 -3.454 RESID 20 (K): HA 3.955 3.955 4.033 -0.078 RESID 20 (K): CA 59.544 59.544 59.548 -0.004 RESID 20 (K): CB 30.486 30.486 32.309 -1.823 RESID 20 (K): H 8.340 8.340 8.006 0.334 RESID 21 (T): N 116.373 116.373 112.142 4.231 RESID 21 (T): HA 4.107 4.107 4.219 -0.112 RESID 21 (T): CA 64.611 64.611 64.567 0.044 RESID 21 (T): CB 68.811 68.811 68.390 0.421 RESID 21 (T): H 7.302 7.302 7.856 -0.554 RESID 22 (R): N 118.647 118.647 119.655 -1.008 RESID 22 (R): HA 4.362 4.362 4.472 -0.110 RESID 22 (R): CA 54.065 54.065 55.702 -1.637 RESID 22 (R): CB 29.528 29.528 31.122 -1.594 RESID 22 (R): H 7.290 7.290 7.613 -0.323 RESID 23 (G): N 108.637 108.637 108.682 -0.045 RESID 23 (G): CA 46.112 46.112 45.550 0.562 RESID 23 (G): H 7.881 7.881 7.664 0.217 RESID 24 (V): N 117.390 117.390 120.683 -3.293 RESID 24 (V): HA 4.014 4.014 4.239 -0.225 RESID 24 (V): CA 61.668 61.668 61.492 0.176 RESID 24 (V): CB 32.372 32.372 30.102 2.270 RESID 24 (V): H 7.333 7.333 7.730 -0.397 RESID 25 (K): N 127.322 127.322 119.820 7.502 RESID 25 (K): HA 4.332 4.332 3.984 0.348 RESID 25 (K): CA 55.762 55.762 56.992 -1.230 RESID 25 (K): CB 31.761 31.761 32.050 -0.289 RESID 25 (K): H 8.722 8.722 7.671 1.051 RESID 26 (V): N 120.568 120.568 119.043 1.525 RESID 26 (V): HA 4.078 4.078 4.185 -0.107 RESID 26 (V): CA 60.665 60.665 62.033 -1.368 RESID 26 (V): CB 33.647 33.647 34.108 -0.461 RESID 26 (V): H 7.119 7.119 8.082 -0.963 RESID 27 (K): N 125.675 125.675 126.160 -0.485 RESID 27 (K): HA 4.326 4.326 4.458 -0.132 RESID 27 (K): CA 55.411 55.411 55.288 0.123 RESID 27 (K): CB 31.959 31.959 34.866 -2.907 RESID 27 (K): H 8.570 8.570 8.003 0.567 RESID 28 (Y): HA 4.017 4.017 4.448 -0.431 RESID 28 (Y): CA 56.412 56.412 58.885 -2.473 RESID 28 (Y): CB 40.840 40.840 38.761 2.079 RESID 29 (A): N 120.743 120.743 128.215 -7.472 RESID 29 (A): HA 3.668 3.668 4.130 -0.462 RESID 29 (A): CA 54.678 54.678 54.874 -0.196 RESID 29 (A): CB 18.000 18.000 18.743 -0.743 RESID 29 (A): H 8.323 8.323 8.761 -0.438 RESID 30 (D): N 117.202 117.202 118.167 -0.965 RESID 30 (D): HA 4.281 4.281 4.378 -0.097 RESID 30 (D): CA 56.553 56.553 56.158 0.395 RESID 30 (D): CB 39.807 39.807 39.922 -0.115 RESID 30 (D): H 6.872 6.872 8.688 -1.816 RESID 31 (L): N 122.273 122.273 118.527 3.746 RESID 31 (L): HA 3.546 3.546 4.314 -0.768 RESID 31 (L): CA 56.725 56.725 56.515 0.210 RESID 31 (L): CB 40.658 40.658 42.217 -1.559 RESID 31 (L): H 7.433 7.433 7.624 -0.191 RESID 32 (L): N 123.376 123.376 119.551 3.825 RESID 32 (L): HA 3.615 3.615 4.238 -0.623 RESID 32 (L): CA 58.096 58.096 58.001 0.095 RESID 32 (L): CB 40.542 40.542 42.057 -1.515 RESID 32 (L): H 8.727 8.727 7.902 0.825 RESID 33 (K): N 118.078 118.078 119.921 -1.843 RESID 33 (K): HA 4.213 4.213 4.154 0.059 RESID 33 (K): CA 59.098 59.098 59.808 -0.710 RESID 33 (K): CB 31.890 31.890 31.882 0.008 RESID 33 (K): H 7.149 7.149 7.500 -0.351 RESID 34 (F): N 117.398 117.398 120.636 -3.238 RESID 34 (F): CA 56.695 56.695 61.807 -5.112 RESID 34 (F): CB 41.219 41.219 39.117 2.102 RESID 34 (F): H 7.633 7.633 8.292 -0.659 RESID 35 (F): HA 3.793 3.793 4.095 -0.302 RESID 35 (F): CA 61.592 61.592 62.066 -0.474 RESID 35 (F): CB 37.014 37.014 39.260 -2.246 RESID 36 (D): N 120.136 120.136 120.058 0.078 RESID 36 (D): HA 4.096 4.096 4.470 -0.374 RESID 36 (D): CA 56.941 56.941 57.748 -0.807 RESID 36 (D): CB 39.104 39.104 40.627 -1.523 RESID 36 (D): H 8.330 8.330 8.836 -0.506 RESID 37 (F): N 121.883 121.883 119.015 2.868 RESID 37 (F): HA 4.258 4.258 4.468 -0.210 RESID 37 (F): CA 59.698 59.698 61.654 -1.956 RESID 37 (F): CB 40.185 40.185 39.174 1.011 RESID 37 (F): H 7.794 7.794 8.598 -0.804 RESID 38 (V): N 118.525 118.525 119.670 -1.145 RESID 38 (V): HA 3.039 3.039 3.489 -0.450 RESID 38 (V): CA 66.882 66.882 65.770 1.112 RESID 38 (V): CB 30.688 30.688 31.204 -0.516 RESID 38 (V): H 8.262 8.262 7.892 0.370 RESID 39 (K): HA 3.456 3.456 3.844 -0.388 RESID 39 (K): CA 59.054 59.054 59.119 -0.065 RESID 39 (K): CB 31.696 31.696 31.903 -0.207 RESID 40 (D): HA 4.445 4.445 4.378 0.067 RESID 40 (D): CA 56.985 56.985 56.061 0.924 RESID 40 (D): CB 40.692 40.692 41.270 -0.578 RESID 41 (I): N 120.641 120.641 119.220 1.421 RESID 41 (I): HA 4.025 4.025 3.992 0.033 RESID 41 (I): CA 61.652 61.652 64.313 -2.661 RESID 41 (I): CB 38.064 38.064 39.184 -1.119 RESID 41 (I): H 8.788 8.788 8.265 0.523 RESID 42 (C): N 117.896 117.896 113.666 4.230 RESID 42 (C): CA 56.172 56.172 54.557 1.615 RESID 42 (C): CB 28.324 28.324 26.785 1.539 RESID 42 (C): H 7.180 7.180 7.563 -0.383 RESID 43 (P): HA 4.315 4.315 3.974 0.341 RESID 43 (P): CA 65.003 65.003 64.548 0.455 RESID 43 (P): CB 30.715 30.715 30.852 -0.137 RESID 44 (W): N 113.823 113.823 115.892 -2.069 RESID 44 (W): HA 4.305 4.305 4.692 -0.387 RESID 44 (W): CA 55.398 55.398 57.169 -1.771 RESID 44 (W): CB 27.811 27.811 29.777 -1.966 RESID 44 (W): H 6.591 6.591 7.494 -0.903 RESID 45 (F): N 123.100 123.100 113.606 9.494 RESID 45 (F): HA 4.001 4.001 5.016 -1.015 RESID 45 (F): CA 62.809 62.809 54.210 8.599 RESID 45 (F): CB 34.935 34.935 37.505 -2.570 RESID 45 (F): H 7.239 7.239 7.959 -0.720 RESID 46 (P): HA 4.012 4.012 4.298 -0.286 RESID 46 (P): CA 64.531 64.531 63.817 0.714 RESID 46 (P): CB 30.487 30.487 32.067 -1.580 RESID 47 (Q): N 114.502 114.502 118.319 -3.817 RESID 47 (Q): HA 3.937 3.937 4.152 -0.215 RESID 47 (Q): CA 58.404 58.404 58.074 0.330 RESID 47 (Q): CB 28.320 28.320 27.454 0.866 RESID 47 (Q): H 6.518 6.518 8.407 -1.889 RESID 48 (E): N 117.358 117.358 118.428 -1.070 RESID 48 (E): HA 4.038 4.038 4.255 -0.217 RESID 48 (E): CA 58.172 58.172 56.763 1.409 RESID 48 (E): CB 28.954 28.954 30.081 -1.127 RESID 48 (E): H 7.318 7.318 7.744 -0.426 RESID 49 (G): N 105.534 105.534 107.944 -2.410 RESID 49 (G): CA 47.303 47.303 45.838 1.465 RESID 49 (G): H 7.296 7.296 7.479 -0.183 RESID 50 (T): N 114.069 114.069 114.203 -0.134 RESID 50 (T): HA 4.234 4.234 4.293 -0.059 RESID 50 (T): CA 61.683 61.683 61.411 0.272 RESID 50 (T): CB 70.718 70.718 70.729 -0.011 RESID 50 (T): H 7.597 7.597 7.507 0.090 RESID 51 (I): HA 4.125 4.125 4.326 -0.201 RESID 51 (I): CA 59.870 59.870 61.128 -1.258 RESID 51 (I): CB 35.288 35.288 39.888 -4.600 RESID 52 (D): N 121.791 121.791 123.019 -1.228 RESID 52 (D): HA 4.623 4.623 4.811 -0.188 RESID 52 (D): CA 51.732 51.732 53.017 -1.285 RESID 52 (D): CB 42.461 42.461 44.151 -1.690 RESID 52 (D): H 7.168 7.168 8.232 -1.064 RESID 53 (I): N 119.537 119.537 119.582 -0.045 RESID 53 (I): HA 4.135 4.135 4.421 -0.286 RESID 53 (I): CA 61.796 61.796 61.795 0.001 RESID 53 (I): CB 37.815 37.815 39.987 -2.172 RESID 53 (I): H 8.336 8.336 8.498 -0.162 RESID 54 (K): N 123.592 123.592 121.997 1.595 RESID 54 (K): HA 4.105 4.105 4.114 -0.009 RESID 54 (K): CA 59.972 59.972 60.104 -0.132 RESID 54 (K): CB 31.748 31.748 32.277 -0.529 RESID 54 (K): H 8.104 8.104 8.157 -0.053 RESID 55 (R): N 120.511 120.511 119.082 1.429 RESID 55 (R): HA 4.301 4.301 4.175 0.126 RESID 55 (R): CA 59.903 59.903 59.561 0.342 RESID 55 (R): CB 30.056 30.056 30.359 -0.303 RESID 55 (R): H 9.196 9.196 8.795 0.401 RESID 56 (W): N 120.681 120.681 121.637 -0.956 RESID 56 (W): HA 4.703 4.703 4.704 -0.001 RESID 56 (W): CA 59.406 59.406 60.589 -1.183 RESID 56 (W): CB 30.014 30.014 29.289 0.725 RESID 56 (W): H 8.899 8.899 8.140 0.759 RESID 57 (R): N 122.115 122.115 119.333 2.782 RESID 57 (R): HA 4.407 4.407 4.104 0.303 RESID 57 (R): CA 60.027 60.027 58.487 1.540 RESID 57 (R): CB 29.786 29.786 29.673 0.113 RESID 57 (R): H 9.210 9.210 8.429 0.781 RESID 58 (R): N 120.918 120.918 119.469 1.449 RESID 58 (R): CA 59.845 59.845 59.681 0.164 RESID 58 (R): CB 29.729 29.729 30.192 -0.463 RESID 58 (R): H 7.640 7.640 7.749 -0.109 RESID 59 (V): HA 3.764 3.764 3.622 0.142 RESID 59 (V): CA 66.000 66.000 65.662 0.338 RESID 59 (V): CB 30.832 30.832 31.381 -0.549 RESID 59 (V): H 7.916 7.916 7.692 0.224 RESID 60 (G): N 106.856 106.856 107.014 -0.158 RESID 60 (G): CA 46.081 46.081 46.981 -0.900 RESID 60 (G): H 7.623 7.623 8.178 -0.555 RESID 61 (D): N 123.308 123.308 122.821 0.487 RESID 61 (D): HA 4.225 4.225 4.713 -0.488 RESID 61 (D): CA 56.800 56.800 56.943 -0.143 RESID 61 (D): CB 39.484 39.484 40.692 -1.208 RESID 61 (D): H 8.203 8.203 7.894 0.309 RESID 62 (C): N 120.841 120.841 118.329 2.512 RESID 62 (C): HA 4.238 4.238 4.018 0.220 RESID 62 (C): CA 62.950 62.950 63.627 -0.677 RESID 62 (C): CB 26.503 26.503 26.210 0.293 RESID 62 (C): H 7.795 7.795 7.549 0.246 RESID 63 (F): N 119.763 119.763 117.966 1.797 RESID 63 (F): HA 4.278 4.278 4.341 -0.063 RESID 63 (F): CA 58.657 58.657 61.334 -2.676 RESID 63 (F): CB 36.990 36.990 37.579 -0.589 RESID 63 (F): H 8.647 8.647 7.614 1.033 RESID 64 (Q): N 118.578 118.578 119.969 -1.391 RESID 64 (Q): HA 4.308 4.308 4.097 0.211 RESID 64 (Q): CA 59.333 59.333 59.070 0.263 RESID 64 (Q): CB 28.579 28.579 28.233 0.346 RESID 64 (Q): H 8.261 8.261 8.361 -0.100 RESID 65 (D): N 119.534 119.534 121.782 -2.248 RESID 65 (D): HA 4.484 4.484 4.418 0.066 RESID 65 (D): CA 57.329 57.329 57.305 0.024 RESID 65 (D): CB 39.671 39.671 40.964 -1.293 RESID 65 (D): H 8.338 8.338 8.569 -0.230 RESID 66 (Y): N 123.600 123.600 121.946 1.654 RESID 66 (Y): HA 4.502 4.502 4.074 0.428 RESID 66 (Y): CA 61.231 61.231 62.178 -0.947 RESID 66 (Y): CB 38.433 38.433 38.533 -0.100 RESID 66 (Y): H 7.804 7.804 8.334 -0.530 RESID 67 (Y): N 122.825 122.825 118.745 4.080 RESID 67 (Y): HA 3.997 3.997 3.903 0.094 RESID 67 (Y): CA 61.903 61.903 62.046 -0.143 RESID 67 (Y): CB 38.946 38.946 38.779 0.167 RESID 67 (Y): H 9.100 9.100 8.492 0.608 RESID 68 (N): N 118.826 118.826 117.309 1.517 RESID 68 (N): HA 4.283 4.283 4.528 -0.245 RESID 68 (N): CA 55.432 55.432 55.715 -0.283 RESID 68 (N): CB 37.876 37.876 38.178 -0.302 RESID 68 (N): H 8.853 8.853 8.583 0.270 RESID 69 (T): N 114.242 114.242 113.636 0.606 RESID 69 (T): HA 3.837 3.837 4.097 -0.260 RESID 69 (T): CA 65.328 65.328 65.733 -0.405 RESID 69 (T): CB 69.249 69.249 69.167 0.082 RESID 69 (T): H 7.847 7.847 8.278 -0.431 RESID 70 (F): N 117.970 117.970 118.863 -0.893 RESID 70 (F): HA 4.564 4.564 4.538 0.026 RESID 70 (F): CA 58.242 58.242 58.288 -0.046 RESID 70 (F): CB 41.074 41.074 41.039 0.035 RESID 70 (F): H 8.489 8.489 7.368 1.121 RESID 71 (G): N 109.516 109.516 107.069 2.447 RESID 71 (G): CA 45.032 45.032 44.612 0.420 RESID 71 (G): H 7.968 7.968 7.894 0.074 RESID 72 (P): HA 4.711 4.711 4.472 0.239 RESID 72 (P): CA 63.297 63.297 62.658 0.639 RESID 72 (P): CB 31.744 31.744 32.058 -0.314 RESID 73 (E): N 117.720 117.720 124.992 -7.272 RESID 73 (E): HA 3.899 3.899 4.076 -0.177 RESID 73 (E): CA 58.736 58.736 58.616 0.120 RESID 73 (E): CB 28.863 28.863 30.295 -1.432 RESID 73 (E): H 8.586 8.586 8.843 -0.257 RESID 74 (K): N 116.974 116.974 117.603 -0.629 RESID 74 (K): HA 4.389 4.389 4.463 -0.074 RESID 74 (K): CA 55.185 55.185 56.462 -1.278 RESID 74 (K): CB 34.087 34.087 34.095 -0.008 RESID 74 (K): H 7.505 7.505 8.259 -0.754 RESID 75 (V): N 117.309 117.309 121.053 -3.744 RESID 75 (V): HA 4.313 4.313 4.481 -0.168 RESID 75 (V): CA 62.045 62.045 60.132 1.913 RESID 75 (V): CB 31.984 31.984 32.748 -0.764 RESID 75 (V): H 7.402 7.402 7.790 -0.388 RESID 76 (P): HA 4.562 4.562 4.670 -0.108 RESID 76 (P): CA 61.687 61.687 62.655 -0.968 RESID 76 (P): CB 31.731 31.731 32.623 -0.892 RESID 77 (V): N 120.870 120.870 123.616 -2.746 RESID 77 (V): HA 3.828 3.828 4.180 -0.352 RESID 77 (V): CA 65.838 65.838 63.932 1.906 RESID 77 (V): CB 31.387 31.387 31.968 -0.581 RESID 77 (V): H 8.473 8.473 8.812 -0.339 RESID 78 (I): HA 3.852 3.852 3.837 0.015 RESID 78 (I): CA 61.125 61.125 64.278 -3.153 RESID 78 (I): CB 37.135 37.135 36.875 0.260 RESID 78 (I): H 8.388 8.388 8.159 0.229 RESID 79 (A): N 123.960 123.960 123.519 0.441 RESID 79 (A): HA 3.890 3.890 4.023 -0.133 RESID 79 (A): CA 54.889 54.889 54.485 0.404 RESID 79 (A): CB 17.623 17.623 18.204 -0.581 RESID 79 (A): H 7.953 7.953 7.580 0.373 RESID 80 (F): N 114.330 114.330 114.519 -0.189 RESID 80 (F): HA 4.431 4.431 4.384 0.047 RESID 80 (F): CA 61.312 61.312 59.731 1.581 RESID 80 (F): CB 37.656 37.656 39.261 -1.605 RESID 80 (F): H 7.499 7.499 8.084 -0.585 RESID 81 (S): N 115.971 115.971 114.595 1.376 RESID 81 (S): HA 4.206 4.206 4.291 -0.085 RESID 81 (S): CA 58.432 58.432 59.925 -1.494 RESID 81 (S): CB 63.575 63.575 63.795 -0.220 RESID 81 (S): H 8.225 8.225 7.678 0.547 RESID 82 (Y): N 121.997 121.997 122.690 -0.693 RESID 82 (Y): HA 4.447 4.447 4.338 0.109 RESID 82 (Y): CA 55.885 55.885 60.611 -4.726 RESID 82 (Y): CB 37.838 37.838 38.695 -0.857 RESID 82 (Y): H 8.378 8.378 7.365 1.013 RESID 83 (W): N 120.268 120.268 119.532 0.736 RESID 83 (W): CA 57.393 57.393 60.691 -3.299 RESID 83 (W): CB 28.894 28.894 28.947 -0.053 RESID 83 (W): H 8.546 8.546 9.706 -1.160 RESID 84 (N): HA 4.220 4.220 4.122 0.098 RESID 84 (N): CA 56.629 56.629 56.103 0.526 RESID 84 (N): CB 39.065 39.065 37.775 1.290 RESID 85 (L): HA 4.046 4.046 4.040 0.006 RESID 85 (L): CA 58.142 58.142 57.023 1.119 RESID 85 (L): CB 41.692 41.692 41.826 -0.134 RESID 86 (I): N 117.000 117.000 120.214 -3.214 RESID 86 (I): HA 3.446 3.446 3.431 0.015 RESID 86 (I): CA 61.283 61.283 63.756 -2.473 RESID 86 (I): CB 34.412 34.412 35.969 -1.557 RESID 86 (I): H 7.882 7.882 7.659 0.223 RESID 87 (K): HA 3.226 3.226 4.000 -0.774 RESID 87 (K): CA 59.996 59.996 59.285 0.710 RESID 87 (K): CB 31.050 31.050 32.442 -1.392 RESID 88 (E): N 116.404 116.404 116.788 -0.384 RESID 88 (E): HA 3.847 3.847 4.421 -0.574 RESID 88 (E): CA 58.911 58.911 58.279 0.632 RESID 88 (E): CB 28.969 28.969 29.243 -0.274 RESID 88 (E): H 7.689 7.689 7.632 0.057 RESID 89 (L): N 118.193 118.193 120.678 -2.485 RESID 89 (L): HA 3.889 3.889 4.115 -0.226 RESID 89 (L): CA 57.963 57.963 56.840 1.123 RESID 89 (L): CB 41.300 41.300 42.025 -0.725 RESID 89 (L): H 7.415 7.415 7.626 -0.211 RESID 90 (I): N 115.471 115.471 120.339 -4.868 RESID 90 (I): HA 3.418 3.418 3.679 -0.261 RESID 90 (I): CA 64.908 64.908 64.158 0.750 RESID 90 (I): CB 37.594 37.594 37.752 -0.158 RESID 90 (I): H 7.718 7.718 7.632 0.086 RESID 91 (D): HA 3.720 3.720 4.529 -0.809 RESID 91 (D): CA 57.664 57.664 56.874 0.790 RESID 91 (D): CB 40.532 40.532 40.241 0.291 RESID 92 (K): N 119.253 119.253 118.432 0.821 RESID 92 (K): CA 58.897 58.897 56.624 2.272 RESID 92 (K): CB 31.988 31.988 31.887 0.101 RESID 92 (K): H 7.869 7.869 7.539 0.330 RESID 93 (K): HA 4.531 4.531 4.102 0.429 RESID 93 (K): CA 55.258 55.258 58.202 -2.943 RESID 93 (K): CB 32.169 32.169 31.954 0.215 RESID 94 (E): N 116.729 116.729 120.827 -4.098 RESID 94 (E): HA 4.133 4.133 4.097 0.036 RESID 94 (E): CA 59.319 59.319 59.096 0.223 RESID 94 (E): CB 27.375 27.375 29.242 -1.867 RESID 94 (E): H 8.393 8.393 8.051 0.342 RESID 95 (V): N 121.696 121.696 117.461 4.235 RESID 95 (V): HA 4.482 4.482 3.850 0.632 RESID 95 (V): CA 66.721 66.721 63.342 3.379 RESID 95 (V): CB 33.894 33.894 32.451 1.443 RESID 95 (V): H 7.923 7.923 7.543 0.380 RESID 97 (P): HA 4.358 4.358 4.646 -0.288 RESID 97 (P): CA 62.607 62.607 62.632 -0.025 RESID 97 (P): CB 31.874 31.874 32.772 -0.898 RESID 98 (Q): N 117.731 117.731 119.208 -1.477 RESID 98 (Q): HA 3.925 3.925 4.097 -0.172 RESID 98 (Q): CA 58.608 58.608 58.388 0.220 RESID 98 (Q): CB 28.521 28.521 28.067 0.454 RESID 98 (Q): H 8.359 8.359 8.856 -0.497 RESID 99 (V): N 121.326 121.326 117.976 3.350 RESID 99 (V): HA 3.420 3.420 3.776 -0.356 RESID 99 (V): CA 66.404 66.404 65.496 0.908 RESID 99 (V): CB 31.619 31.619 31.527 0.092 RESID 99 (V): H 7.901 7.901 8.197 -0.296 RESID 100 (M): N 120.447 120.447 116.336 4.111 RESID 100 (M): HA 3.812 3.812 4.382 -0.570 RESID 100 (M): CA 59.297 59.297 58.002 1.295 RESID 100 (M): CB 32.099 32.099 33.216 -1.117 RESID 100 (M): H 7.509 7.509 7.487 0.022 RESID 101 (A): N 119.458 119.458 121.440 -1.982 RESID 101 (A): HA 4.210 4.210 4.134 0.076 RESID 101 (A): CA 54.752 54.752 54.329 0.423 RESID 101 (A): CB 17.521 17.521 18.533 -1.012 RESID 101 (A): H 7.889 7.889 7.581 0.308 RESID 102 (A): N 119.627 119.627 121.388 -1.761 RESID 102 (A): HA 3.993 3.993 4.176 -0.183 RESID 102 (A): CA 54.888 54.888 54.738 0.150 RESID 102 (A): CB 17.344 17.344 18.285 -0.941 RESID 102 (A): H 7.563 7.563 8.323 -0.760 RESID 103 (V): N 122.690 122.690 119.253 3.437 RESID 103 (V): HA 4.073 4.073 3.859 0.214 RESID 103 (V): CA 61.685 61.685 65.847 -4.162 RESID 103 (V): CB 33.222 33.222 31.596 1.626 RESID 103 (V): H 8.828 8.828 7.963 0.865 RESID 104 (A): N 128.041 128.041 118.978 9.063 RESID 104 (A): HA 4.269 4.269 4.190 0.079 RESID 104 (A): CA 52.141 52.141 54.653 -2.512 RESID 104 (A): CB 18.940 18.940 18.439 0.501 RESID 104 (A): H 8.367 8.367 7.518 0.849 RESID 105 (Q): N 120.265 120.265 116.661 3.604 RESID 105 (Q): CA 56.931 56.931 57.156 -0.225 RESID 105 (Q): CB 29.020 29.020 29.808 -0.788 RESID 105 (Q): H 8.356 8.356 8.142 0.214 RESID 106 (T): HA 4.320 4.320 4.470 -0.150 RESID 106 (T): CA 61.346 61.346 63.686 -2.340 RESID 106 (T): CB 69.293 69.293 69.703 -0.410 RESID 107 (E): N 122.706 122.706 120.234 2.472 RESID 107 (E): HA 4.182 4.182 4.541 -0.359 RESID 107 (E): CA 56.576 56.576 56.995 -0.419 RESID 107 (E): CB 29.936 29.936 31.761 -1.825 RESID 107 (E): H 8.404 8.404 7.643 0.761 RESID 108 (E): N 122.034 122.034 115.963 6.071 RESID 108 (E): HA 4.161 4.161 4.075 0.086 RESID 108 (E): CA 56.649 56.649 57.540 -0.891 RESID 108 (E): CB 29.676 29.676 29.275 0.401 RESID 108 (E): H 7.341 7.341 8.011 -0.670 RESID 109 (I): N 122.151 122.151 117.024 5.127 RESID 109 (I): HA 4.047 4.047 4.277 -0.230 RESID 109 (I): CA 61.565 61.565 62.830 -1.265 RESID 109 (I): CB 38.104 38.104 38.159 -0.055 RESID 109 (I): H 8.058 8.058 8.808 -0.750 RESID 110 (L): N 122.427 122.427 121.199 1.228 RESID 110 (L): HA 4.276 4.276 4.134 0.142 RESID 110 (L): CA 55.151 55.151 55.470 -0.319 RESID 110 (L): CB 32.255 32.255 41.726 -9.471 RESID 110 (L): H 8.194 8.194 8.100 0.094 RESID 111 (K): HA 4.247 4.247 4.078 0.169 RESID 111 (K): CA 56.137 56.137 57.648 -1.511 RESID 111 (K): CB 32.569 32.569 31.914 0.655 RESID 112 (S): N 116.453 116.453 115.416 1.037 RESID 112 (S): HA 4.175 4.175 4.124 0.051 RESID 112 (S): CA 58.311 58.311 58.514 -0.203 RESID 112 (S): CB 63.441 63.441 61.742 1.699 RESID 112 (S): H 8.204 8.204 7.743 0.461 RESID 113 (N): N 119.747 119.747 115.839 3.908 RESID 113 (N): HA 4.644 4.644 4.421 0.223 RESID 113 (N): CA 53.645 53.645 54.489 -0.844 RESID 113 (N): CB 38.646 38.646 38.407 0.239 RESID 113 (N): H 7.944 7.944 8.732 -0.788 RESID 114 (S): N 115.433 115.433 114.266 1.167 RESID 114 (S): HA 4.336 4.336 4.016 0.320 RESID 114 (S): CA 58.711 58.711 58.045 0.666 RESID 114 (S): CB 63.308 63.308 63.562 -0.254 RESID 114 (S): H 7.962 7.962 7.816 0.146 RESID 115 (Q): N 121.682 121.682 116.231 5.451 RESID 115 (Q): HA 4.274 4.274 3.917 0.357 RESID 115 (Q): CA 56.193 56.193 58.316 -2.123 RESID 115 (Q): CB 28.807 28.807 27.282 1.525 RESID 115 (Q): H 8.207 8.207 8.341 -0.134 RESID 116 (T): N 114.715 114.715 111.094 3.621 RESID 116 (T): HA 4.225 4.225 4.927 -0.702 RESID 116 (T): CA 62.109 62.109 61.057 1.052 RESID 116 (T): CB 69.336 69.336 72.331 -2.994 RESID 116 (T): H 8.062 8.062 7.373 0.689 RESID 117 (D): N 122.602 122.602 124.268 -1.666 RESID 117 (D): HA 4.568 4.568 4.345 0.223 RESID 117 (D): CA 54.204 54.204 56.822 -2.618 RESID 117 (D): CB 40.665 40.665 40.862 -0.197 RESID 117 (D): H 8.065 8.065 9.342 -1.277 RESID 118 (L): N 122.140 122.140 118.518 3.622 RESID 118 (L): HA 4.155 4.155 4.205 -0.050 RESID 118 (L): CA 55.423 55.423 54.016 1.407 RESID 118 (L): CB 41.873 41.873 41.352 0.521 RESID 118 (L): H 8.085 8.085 7.723 0.362 RESID 119 (E): N 119.672 119.672 115.962 3.710 RESID 119 (E): HA 4.068 4.068 3.906 0.162 RESID 119 (E): CA 56.565 56.565 57.004 -0.439 RESID 119 (E): CB 29.572 29.572 27.330 2.242 RESID 119 (E): H 8.143 8.143 7.588 0.555 RESID 120 (H): N 118.301 118.301 116.652 1.649 RESID 120 (H): CA 55.883 55.883 58.139 -2.256 RESID 120 (H): CB 29.270 29.270 29.636 -0.365 RESID 120 (H): H 8.107 8.107 8.289 -0.182 RESID 121 (H): HA 4.008 4.008 4.834 -0.826 RESID 121 (H): CA 55.166 55.166 55.362 -0.196 RESID 121 (H): CB 28.759 28.759 30.276 -1.517 RESID 122 (H): N 122.407 122.407 117.244 5.163 RESID 122 (H): HA 4.218 4.218 4.766 -0.548 RESID 122 (H): CA 56.081 56.081 54.733 1.348 RESID 122 (H): CB 29.371 29.371 32.571 -3.200 RESID 122 (H): H 8.489 8.489 8.080 0.409 RESID 123 (H): N 122.868 122.868 118.230 4.638 RESID 123 (H): HA 4.387 4.387 4.194 0.193 RESID 123 (H): CA 56.310 56.310 57.453 -1.143 RESID 123 (H): CB 29.502 29.502 29.099 0.403 RESID 123 (H): H 8.596 8.596 8.458 0.138 RESID 124 (H): N 123.734 123.734 118.697 5.037 RESID 124 (H): HA 4.557 4.557 4.835 -0.278 RESID 124 (H): CA 55.385 55.385 53.620 1.765 RESID 124 (H): CB 29.358 29.358 29.147 0.211 RESID 124 (H): H 8.255 8.255 7.682 0.573 N HA C CA CB H RESID 4 (E): -1.068 0.486 ----- -0.138 -0.472 -1.422 RESID 5 (L): -7.092 -0.417 ----- 0.058 -1.014 -0.048 RESID 6 (S): -3.452 -0.033 ----- -1.258 0.683 0.371 RESID 7 (Q): -4.718 -0.181 ----- 0.473 0.431 0.752 RESID 8 (H): ----- -0.677 ----- -0.940 -1.105 ----- RESID 9 (E): 0.902 -0.189 ----- 1.029 -0.531 -0.777 RESID 10 (R): -1.184 0.067 ----- -1.239 -1.100 1.144 RESID 11 (Y): 2.288 -0.072 ----- -0.567 -0.337 -1.084 RESID 12 (V): -0.273 -0.619 ----- -0.003 -0.662 0.201 RESID 13 (E): -0.427 0.119 ----- -0.008 -0.157 0.395 RESID 14 (Q): -0.502 -0.447 ----- 1.305 1.327 -0.537 RESID 15 (L): 1.654 -0.121 ----- 0.689 -0.596 -0.163 RESID 16 (K): ----- -0.172 ----- -0.027 -0.133 ----- RESID 17 (Q): -0.730 -0.204 ----- -0.250 -0.730 -0.120 RESID 18 (A): -2.912 -0.419 ----- 0.074 -1.291 0.219 RESID 19 (L): -1.610 -0.279 ----- 0.716 -1.093 -0.252 RESID 20 (K): -3.454 -0.078 ----- -0.004 -1.823 0.334 RESID 21 (T): 4.231 -0.112 ----- 0.044 0.421 -0.554 RESID 22 (R): -1.008 -0.110 ----- -1.637 -1.594 -0.323 RESID 23 (G): -0.045 ----- ----- 0.562 ----- 0.217 RESID 24 (V): -3.293 -0.225 ----- 0.176 2.270 -0.397 RESID 25 (K): 7.502 0.348 ----- -1.230 -0.289 1.051 RESID 26 (V): 1.525 -0.107 ----- -1.368 -0.461 -0.963 RESID 27 (K): -0.485 -0.132 ----- 0.123 -2.907 0.567 RESID 28 (Y): ----- -0.431 ----- -2.473 2.079 ----- RESID 29 (A): -7.472 -0.462 ----- -0.196 -0.743 -0.438 RESID 30 (D): -0.965 -0.097 ----- 0.395 -0.115 -1.816 RESID 31 (L): 3.746 -0.768 ----- 0.210 -1.559 -0.191 RESID 32 (L): 3.825 -0.623 ----- 0.095 -1.515 0.825 RESID 33 (K): -1.843 0.059 ----- -0.710 0.008 -0.351 RESID 34 (F): -3.238 ----- ----- -5.112 2.102 -0.659 RESID 35 (F): ----- -0.302 ----- -0.474 -2.246 ----- RESID 36 (D): 0.078 -0.374 ----- -0.807 -1.523 -0.506 RESID 37 (F): 2.868 -0.210 ----- -1.956 1.011 -0.804 RESID 38 (V): -1.145 -0.450 ----- 1.112 -0.516 0.370 RESID 39 (K): ----- -0.388 ----- -0.065 -0.207 ----- RESID 40 (D): ----- 0.067 ----- 0.924 -0.578 ----- RESID 41 (I): 1.421 0.033 ----- -2.661 -1.119 0.523 RESID 42 (C): 4.230 ----- ----- 1.615 1.539 -0.383 RESID 43 (P): ----- 0.341 ----- 0.455 -0.137 ----- RESID 44 (W): -2.069 -0.387 ----- -1.771 -1.966 -0.903 RESID 45 (F): 9.494 -1.015 ----- 8.599 -2.570 -0.720 RESID 46 (P): ----- -0.286 ----- 0.714 -1.580 ----- RESID 47 (Q): -3.817 -0.215 ----- 0.330 0.866 -1.889 RESID 48 (E): -1.070 -0.217 ----- 1.409 -1.127 -0.426 RESID 49 (G): -2.410 ----- ----- 1.465 ----- -0.183 RESID 50 (T): -0.134 -0.059 ----- 0.272 -0.011 0.090 RESID 51 (I): ----- -0.201 ----- -1.258 -4.600 ----- RESID 52 (D): -1.228 -0.188 ----- -1.285 -1.690 -1.064 RESID 53 (I): -0.045 -0.286 ----- 0.001 -2.172 -0.162 RESID 54 (K): 1.595 -0.009 ----- -0.132 -0.529 -0.053 RESID 55 (R): 1.429 0.126 ----- 0.342 -0.303 0.401 RESID 56 (W): -0.956 -0.001 ----- -1.183 0.725 0.759 RESID 57 (R): 2.782 0.303 ----- 1.540 0.113 0.781 RESID 58 (R): 1.449 ----- ----- 0.164 -0.463 -0.109 RESID 59 (V): ----- 0.142 ----- 0.338 -0.549 0.224 RESID 60 (G): -0.158 ----- ----- -0.900 ----- -0.555 RESID 61 (D): 0.487 -0.488 ----- -0.143 -1.208 0.309 RESID 62 (C): 2.512 0.220 ----- -0.677 0.293 0.246 RESID 63 (F): 1.797 -0.063 ----- -2.676 -0.589 1.033 RESID 64 (Q): -1.391 0.211 ----- 0.263 0.346 -0.100 RESID 65 (D): -2.248 0.066 ----- 0.024 -1.293 -0.230 RESID 66 (Y): 1.654 0.428 ----- -0.947 -0.100 -0.530 RESID 67 (Y): 4.080 0.094 ----- -0.143 0.167 0.608 RESID 68 (N): 1.517 -0.245 ----- -0.283 -0.302 0.270 RESID 69 (T): 0.606 -0.260 ----- -0.405 0.082 -0.431 RESID 70 (F): -0.893 0.026 ----- -0.046 0.035 1.121 RESID 71 (G): 2.447 ----- ----- 0.420 ----- 0.074 RESID 72 (P): ----- 0.239 ----- 0.639 -0.314 ----- RESID 73 (E): -7.272 -0.177 ----- 0.120 -1.432 -0.257 RESID 74 (K): -0.629 -0.074 ----- -1.278 -0.008 -0.754 RESID 75 (V): -3.744 -0.168 ----- 1.913 -0.764 -0.388 RESID 76 (P): ----- -0.108 ----- -0.968 -0.892 ----- RESID 77 (V): -2.746 -0.352 ----- 1.906 -0.581 -0.339 RESID 78 (I): ----- 0.015 ----- -3.153 0.260 0.229 RESID 79 (A): 0.441 -0.133 ----- 0.404 -0.581 0.373 RESID 80 (F): -0.189 0.047 ----- 1.581 -1.605 -0.585 RESID 81 (S): 1.376 -0.085 ----- -1.494 -0.220 0.547 RESID 82 (Y): -0.693 0.109 ----- -4.726 -0.857 1.013 RESID 83 (W): 0.736 ----- ----- -3.299 -0.053 -1.160 RESID 84 (N): ----- 0.098 ----- 0.526 1.290 ----- RESID 85 (L): ----- 0.006 ----- 1.119 -0.134 ----- RESID 86 (I): -3.214 0.015 ----- -2.473 -1.557 0.223 RESID 87 (K): ----- -0.774 ----- 0.710 -1.392 ----- RESID 88 (E): -0.384 -0.574 ----- 0.632 -0.274 0.057 RESID 89 (L): -2.485 -0.226 ----- 1.123 -0.725 -0.211 RESID 90 (I): -4.868 -0.261 ----- 0.750 -0.158 0.086 RESID 91 (D): ----- -0.809 ----- 0.790 0.291 ----- RESID 92 (K): 0.821 ----- ----- 2.272 0.101 0.330 RESID 93 (K): ----- 0.429 ----- -2.943 0.215 ----- RESID 94 (E): -4.098 0.036 ----- 0.223 -1.867 0.342 RESID 95 (V): 4.235 0.632 ----- 3.379 1.443 0.380 RESID 97 (P): ----- -0.288 ----- -0.025 -0.898 ----- RESID 98 (Q): -1.477 -0.172 ----- 0.220 0.454 -0.497 RESID 99 (V): 3.350 -0.356 ----- 0.908 0.092 -0.296 RESID 100 (M): 4.111 -0.570 ----- 1.295 -1.117 0.022 RESID 101 (A): -1.982 0.076 ----- 0.423 -1.012 0.308 RESID 102 (A): -1.761 -0.183 ----- 0.150 -0.941 -0.760 RESID 103 (V): 3.437 0.214 ----- -4.162 1.626 0.865 RESID 104 (A): 9.063 0.079 ----- -2.512 0.501 0.849 RESID 105 (Q): 3.604 ----- ----- -0.225 -0.788 0.214 RESID 106 (T): ----- -0.150 ----- -2.340 -0.410 ----- RESID 107 (E): 2.472 -0.359 ----- -0.419 -1.825 0.761 RESID 108 (E): 6.071 0.086 ----- -0.891 0.401 -0.670 RESID 109 (I): 5.127 -0.230 ----- -1.265 -0.055 -0.750 RESID 110 (L): 1.228 0.142 ----- -0.319 -9.471 0.094 RESID 111 (K): ----- 0.169 ----- -1.511 0.655 ----- RESID 112 (S): 1.037 0.051 ----- -0.203 1.699 0.461 RESID 113 (N): 3.908 0.223 ----- -0.844 0.239 -0.788 RESID 114 (S): 1.167 0.320 ----- 0.666 -0.254 0.146 RESID 115 (Q): 5.451 0.357 ----- -2.123 1.525 -0.134 RESID 116 (T): 3.621 -0.702 ----- 1.052 -2.994 0.689 RESID 117 (D): -1.666 0.223 ----- -2.618 -0.197 -1.277 RESID 118 (L): 3.622 -0.050 ----- 1.407 0.521 0.362 RESID 119 (E): 3.710 0.162 ----- -0.439 2.242 0.555 RESID 120 (H): 1.649 ----- ----- -2.256 -0.365 -0.182 RESID 121 (H): ----- -0.826 ----- -0.196 -1.517 ----- RESID 122 (H): 5.163 -0.548 ----- 1.348 -3.200 0.409 RESID 123 (H): 4.638 0.193 ----- -1.143 0.403 0.138 RESID 124 (H): 5.037 -0.278 ----- 1.765 0.211 0.573 DATA CS_STAT_INFO N RMS: 3.263 ppm Count: 99 Average Difference: -0.530 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 114 Average Difference: 0.123 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.641 ppm Count: 121 Average Difference: 0.195 +/- 1.637 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 117 Average Difference: 0.497 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 101 Average Difference: 0.040 +/- 0.642 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.435 1.925 RESID 3 (Q): HA 3.888 3.888 4.427 -0.539 RESID 3 (Q): CA 58.742 58.742 56.930 1.812 RESID 3 (Q): CB 28.383 28.383 28.980 -0.597 RESID 3 (Q): H 9.398 9.398 8.540 0.858 RESID 4 (E): N 119.689 119.689 119.911 -0.222 RESID 4 (E): HA 4.674 4.674 4.172 0.502 RESID 4 (E): CA 57.807 57.807 58.015 -0.208 RESID 4 (E): CB 28.700 28.700 28.551 0.149 RESID 4 (E): H 7.464 7.464 8.930 -1.466 RESID 5 (L): N 114.872 114.872 122.081 -7.209 RESID 5 (L): HA 3.701 3.701 4.118 -0.417 RESID 5 (L): CA 57.738 57.738 58.042 -0.304 RESID 5 (L): CB 40.815 40.815 41.989 -1.175 RESID 5 (L): H 8.206 8.206 7.494 0.712 RESID 6 (S): N 109.762 109.762 113.092 -3.330 RESID 6 (S): HA 4.092 4.092 4.089 0.003 RESID 6 (S): CA 60.415 60.415 61.688 -1.272 RESID 6 (S): CB 63.391 63.391 62.638 0.753 RESID 6 (S): H 8.253 8.253 8.233 0.020 RESID 7 (Q): N 117.498 117.498 122.981 -5.483 RESID 7 (Q): HA 3.955 3.955 4.136 -0.181 RESID 7 (Q): CA 58.425 58.425 58.750 -0.325 RESID 7 (Q): CB 28.739 28.739 28.848 -0.108 RESID 7 (Q): H 8.673 8.673 7.931 0.742 RESID 8 (H): HA 3.797 3.797 4.333 -0.536 RESID 8 (H): CA 59.055 59.055 59.649 -0.594 RESID 8 (H): CB 29.109 29.109 29.667 -0.558 RESID 9 (E): N 120.354 120.354 120.052 0.302 RESID 9 (E): HA 3.959 3.959 3.505 0.454 RESID 9 (E): CA 60.258 60.258 59.124 1.134 RESID 9 (E): CB 29.227 29.227 29.509 -0.282 RESID 9 (E): H 7.690 7.690 8.266 -0.576 RESID 10 (R): N 118.753 118.753 119.606 -0.853 RESID 10 (R): HA 4.099 4.099 3.966 0.133 RESID 10 (R): CA 58.221 58.221 59.342 -1.121 RESID 10 (R): CB 29.095 29.095 30.216 -1.121 RESID 10 (R): H 8.928 8.928 7.853 1.075 RESID 11 (Y): N 121.288 121.288 119.165 2.123 RESID 11 (Y): HA 4.189 4.189 4.269 -0.080 RESID 11 (Y): CA 61.236 61.236 61.990 -0.754 RESID 11 (Y): CB 37.861 37.861 38.589 -0.728 RESID 11 (Y): H 7.562 7.562 8.694 -1.132 RESID 12 (V): N 119.304 119.304 119.962 -0.658 RESID 12 (V): HA 3.083 3.083 3.721 -0.638 RESID 12 (V): CA 66.835 66.835 66.294 0.541 RESID 12 (V): CB 31.099 31.099 31.176 -0.077 RESID 12 (V): H 8.075 8.075 7.875 0.200 RESID 13 (E): N 119.685 119.685 119.509 0.176 RESID 13 (E): HA 4.155 4.155 3.996 0.159 RESID 13 (E): CA 59.425 59.425 59.175 0.250 RESID 13 (E): CB 29.188 29.188 28.796 0.392 RESID 13 (E): H 8.278 8.278 7.672 0.606 RESID 14 (Q): N 119.682 119.682 119.955 -0.273 RESID 14 (Q): HA 3.656 3.656 3.981 -0.325 RESID 14 (Q): CA 59.969 59.969 58.927 1.042 RESID 14 (Q): CB 29.673 29.673 28.590 1.083 RESID 14 (Q): H 7.653 7.653 7.817 -0.164 RESID 15 (L): N 121.000 121.000 118.694 2.306 RESID 15 (L): HA 3.921 3.921 4.113 -0.192 RESID 15 (L): CA 58.455 58.455 57.233 1.222 RESID 15 (L): CB 40.760 40.760 41.199 -0.439 RESID 15 (L): H 8.402 8.402 8.498 -0.096 RESID 16 (K): HA 3.696 3.696 3.909 -0.213 RESID 16 (K): CA 60.258 60.258 60.301 -0.043 RESID 16 (K): CB 32.135 32.135 32.298 -0.164 RESID 17 (Q): N 117.558 117.558 118.619 -1.061 RESID 17 (Q): HA 3.887 3.887 4.071 -0.184 RESID 17 (Q): CA 58.442 58.442 58.671 -0.229 RESID 17 (Q): CB 28.045 28.045 28.722 -0.677 RESID 17 (Q): H 7.849 7.849 7.814 0.035 RESID 18 (A): N 120.288 120.288 123.225 -2.937 RESID 18 (A): HA 3.788 3.788 4.169 -0.381 RESID 18 (A): CA 54.893 54.893 54.910 -0.017 RESID 18 (A): CB 17.396 17.396 18.575 -1.179 RESID 18 (A): H 8.504 8.504 8.346 0.158 RESID 19 (L): N 116.974 116.974 118.435 -1.461 RESID 19 (L): HA 3.759 3.759 4.067 -0.308 RESID 19 (L): CA 57.552 57.552 57.090 0.462 RESID 19 (L): CB 40.693 40.693 41.896 -1.203 RESID 19 (L): H 8.143 8.143 8.318 -0.175 RESID 20 (K): N 117.776 117.776 121.624 -3.848 RESID 20 (K): HA 3.955 3.955 4.080 -0.125 RESID 20 (K): CA 59.544 59.544 59.489 0.055 RESID 20 (K): CB 30.486 30.486 32.449 -1.962 RESID 20 (K): H 8.340 8.340 8.059 0.281 RESID 21 (T): N 116.373 116.373 111.351 5.022 RESID 21 (T): HA 4.107 4.107 4.182 -0.075 RESID 21 (T): CA 64.611 64.611 64.380 0.231 RESID 21 (T): CB 68.811 68.811 68.550 0.261 RESID 21 (T): H 7.302 7.302 8.075 -0.773 RESID 22 (R): N 118.647 118.647 119.577 -0.930 RESID 22 (R): HA 4.362 4.362 4.450 -0.088 RESID 22 (R): CA 54.065 54.065 55.837 -1.772 RESID 22 (R): CB 29.528 29.528 31.026 -1.498 RESID 22 (R): H 7.290 7.290 7.783 -0.493 RESID 23 (G): N 108.637 108.637 107.812 0.825 RESID 23 (G): CA 46.112 46.112 45.508 0.604 RESID 23 (G): H 7.881 7.881 7.714 0.167 RESID 24 (V): N 117.390 117.390 122.548 -5.158 RESID 24 (V): HA 4.014 4.014 3.717 0.297 RESID 24 (V): CA 61.668 61.668 62.778 -1.110 RESID 24 (V): CB 32.372 32.372 29.200 3.172 RESID 24 (V): H 7.333 7.333 7.523 -0.190 RESID 25 (K): N 127.322 127.322 119.216 8.106 RESID 25 (K): HA 4.332 4.332 3.887 0.445 RESID 25 (K): CA 55.762 55.762 57.922 -2.160 RESID 25 (K): CB 31.761 31.761 31.417 0.344 RESID 25 (K): H 8.722 8.722 8.307 0.415 RESID 26 (V): N 120.568 120.568 119.828 0.740 RESID 26 (V): HA 4.078 4.078 4.184 -0.106 RESID 26 (V): CA 60.665 60.665 60.735 -0.070 RESID 26 (V): CB 33.647 33.647 34.024 -0.377 RESID 26 (V): H 7.119 7.119 8.027 -0.908 RESID 27 (K): N 125.675 125.675 126.016 -0.341 RESID 27 (K): HA 4.326 4.326 4.450 -0.124 RESID 27 (K): CA 55.411 55.411 55.521 -0.110 RESID 27 (K): CB 31.959 31.959 36.163 -4.204 RESID 27 (K): H 8.570 8.570 8.021 0.549 RESID 28 (Y): HA 4.017 4.017 4.535 -0.518 RESID 28 (Y): CA 56.412 56.412 58.849 -2.437 RESID 28 (Y): CB 40.840 40.840 39.210 1.630 RESID 29 (A): N 120.743 120.743 128.127 -7.384 RESID 29 (A): HA 3.668 3.668 4.184 -0.516 RESID 29 (A): CA 54.678 54.678 55.110 -0.432 RESID 29 (A): CB 18.000 18.000 18.838 -0.838 RESID 29 (A): H 8.323 8.323 8.830 -0.507 RESID 30 (D): N 117.202 117.202 117.794 -0.592 RESID 30 (D): HA 4.281 4.281 4.360 -0.079 RESID 30 (D): CA 56.553 56.553 56.398 0.155 RESID 30 (D): CB 39.807 39.807 39.450 0.357 RESID 30 (D): H 6.872 6.872 8.641 -1.769 RESID 31 (L): N 122.273 122.273 120.136 2.137 RESID 31 (L): HA 3.546 3.546 4.442 -0.896 RESID 31 (L): CA 56.725 56.725 56.836 -0.111 RESID 31 (L): CB 40.658 40.658 42.207 -1.549 RESID 31 (L): H 7.433 7.433 7.909 -0.476 RESID 32 (L): N 123.376 123.376 118.399 4.977 RESID 32 (L): HA 3.615 3.615 4.163 -0.548 RESID 32 (L): CA 58.096 58.096 58.094 0.002 RESID 32 (L): CB 40.542 40.542 41.864 -1.323 RESID 32 (L): H 8.727 8.727 7.893 0.834 RESID 33 (K): N 118.078 118.078 121.116 -3.038 RESID 33 (K): HA 4.213 4.213 4.476 -0.263 RESID 33 (K): CA 59.098 59.098 59.361 -0.263 RESID 33 (K): CB 31.890 31.890 32.245 -0.355 RESID 33 (K): H 7.149 7.149 7.556 -0.407 RESID 34 (F): N 117.398 117.398 120.785 -3.387 RESID 34 (F): CA 56.695 56.695 61.122 -4.427 RESID 34 (F): CB 41.219 41.219 38.997 2.222 RESID 34 (F): H 7.633 7.633 8.240 -0.607 RESID 35 (F): HA 3.793 3.793 3.897 -0.104 RESID 35 (F): CA 61.592 61.592 61.948 -0.356 RESID 35 (F): CB 37.014 37.014 39.432 -2.418 RESID 36 (D): N 120.136 120.136 119.052 1.084 RESID 36 (D): HA 4.096 4.096 4.421 -0.325 RESID 36 (D): CA 56.941 56.941 56.980 -0.039 RESID 36 (D): CB 39.104 39.104 40.323 -1.219 RESID 36 (D): H 8.330 8.330 8.968 -0.638 RESID 37 (F): N 121.883 121.883 120.848 1.035 RESID 37 (F): HA 4.258 4.258 4.504 -0.246 RESID 37 (F): CA 59.698 59.698 60.813 -1.115 RESID 37 (F): CB 40.185 40.185 39.541 0.644 RESID 37 (F): H 7.794 7.794 8.126 -0.332 RESID 38 (V): N 118.525 118.525 118.773 -0.248 RESID 38 (V): HA 3.039 3.039 3.428 -0.389 RESID 38 (V): CA 66.882 66.882 65.822 1.060 RESID 38 (V): CB 30.688 30.688 30.922 -0.235 RESID 38 (V): H 8.262 8.262 7.681 0.581 RESID 39 (K): HA 3.456 3.456 3.917 -0.461 RESID 39 (K): CA 59.054 59.054 59.174 -0.120 RESID 39 (K): CB 31.696 31.696 31.848 -0.152 RESID 40 (D): HA 4.445 4.445 4.685 -0.240 RESID 40 (D): CA 56.985 56.985 56.427 0.558 RESID 40 (D): CB 40.692 40.692 41.478 -0.786 RESID 41 (I): N 120.641 120.641 119.968 0.673 RESID 41 (I): HA 4.025 4.025 4.024 0.001 RESID 41 (I): CA 61.652 61.652 64.762 -3.110 RESID 41 (I): CB 38.064 38.064 38.894 -0.830 RESID 41 (I): H 8.788 8.788 7.841 0.947 RESID 42 (C): N 117.896 117.896 117.033 0.863 RESID 42 (C): CA 56.172 56.172 55.643 0.529 RESID 42 (C): CB 28.324 28.324 29.713 -1.389 RESID 42 (C): H 7.180 7.180 7.584 -0.404 RESID 43 (P): HA 4.315 4.315 4.176 0.139 RESID 43 (P): CA 65.003 65.003 64.648 0.355 RESID 43 (P): CB 30.715 30.715 31.510 -0.795 RESID 44 (W): N 113.823 113.823 116.327 -2.504 RESID 44 (W): HA 4.305 4.305 4.243 0.062 RESID 44 (W): CA 55.398 55.398 57.697 -2.299 RESID 44 (W): CB 27.811 27.811 29.308 -1.497 RESID 44 (W): H 6.591 6.591 8.014 -1.423 RESID 45 (F): N 123.100 123.100 116.009 7.091 RESID 45 (F): HA 4.001 4.001 5.003 -1.002 RESID 45 (F): CA 62.809 62.809 54.505 8.304 RESID 45 (F): CB 34.935 34.935 38.396 -3.461 RESID 45 (F): H 7.239 7.239 7.584 -0.345 RESID 46 (P): HA 4.012 4.012 4.126 -0.114 RESID 46 (P): CA 64.531 64.531 64.929 -0.398 RESID 46 (P): CB 30.487 30.487 31.553 -1.067 RESID 47 (Q): N 114.502 114.502 117.505 -3.003 RESID 47 (Q): HA 3.937 3.937 4.039 -0.102 RESID 47 (Q): CA 58.404 58.404 58.316 0.088 RESID 47 (Q): CB 28.320 28.320 27.132 1.188 RESID 47 (Q): H 6.518 6.518 8.613 -2.095 RESID 48 (E): N 117.358 117.358 118.433 -1.075 RESID 48 (E): HA 4.038 4.038 4.128 -0.090 RESID 48 (E): CA 58.172 58.172 56.875 1.297 RESID 48 (E): CB 28.954 28.954 30.133 -1.179 RESID 48 (E): H 7.318 7.318 7.931 -0.613 RESID 49 (G): N 105.534 105.534 108.171 -2.637 RESID 49 (G): CA 47.303 47.303 45.413 1.890 RESID 49 (G): H 7.296 7.296 7.550 -0.254 RESID 50 (T): N 114.069 114.069 112.828 1.241 RESID 50 (T): HA 4.234 4.234 4.392 -0.158 RESID 50 (T): CA 61.683 61.683 60.257 1.426 RESID 50 (T): CB 70.718 70.718 70.639 0.079 RESID 50 (T): H 7.597 7.597 7.564 0.033 RESID 51 (I): HA 4.125 4.125 4.082 0.043 RESID 51 (I): CA 59.870 59.870 60.394 -0.524 RESID 51 (I): CB 35.288 35.288 39.130 -3.842 RESID 52 (D): N 121.791 121.791 128.222 -6.431 RESID 52 (D): HA 4.623 4.623 4.780 -0.157 RESID 52 (D): CA 51.732 51.732 52.960 -1.228 RESID 52 (D): CB 42.461 42.461 44.226 -1.765 RESID 52 (D): H 7.168 7.168 8.200 -1.032 RESID 53 (I): N 119.537 119.537 119.976 -0.439 RESID 53 (I): HA 4.135 4.135 4.404 -0.269 RESID 53 (I): CA 61.796 61.796 62.158 -0.362 RESID 53 (I): CB 37.815 37.815 40.055 -2.240 RESID 53 (I): H 8.336 8.336 8.275 0.061 RESID 54 (K): N 123.592 123.592 121.989 1.603 RESID 54 (K): HA 4.105 4.105 4.212 -0.107 RESID 54 (K): CA 59.972 59.972 60.218 -0.246 RESID 54 (K): CB 31.748 31.748 32.264 -0.516 RESID 54 (K): H 8.104 8.104 8.169 -0.065 RESID 55 (R): N 120.511 120.511 119.083 1.428 RESID 55 (R): HA 4.301 4.301 4.092 0.209 RESID 55 (R): CA 59.903 59.903 59.598 0.305 RESID 55 (R): CB 30.056 30.056 30.275 -0.219 RESID 55 (R): H 9.196 9.196 8.773 0.423 RESID 56 (W): N 120.681 120.681 121.087 -0.406 RESID 56 (W): HA 4.703 4.703 4.448 0.255 RESID 56 (W): CA 59.406 59.406 60.758 -1.351 RESID 56 (W): CB 30.014 30.014 29.190 0.824 RESID 56 (W): H 8.899 8.899 8.122 0.777 RESID 57 (R): N 122.115 122.115 119.049 3.066 RESID 57 (R): HA 4.407 4.407 3.793 0.614 RESID 57 (R): CA 60.027 60.027 59.750 0.277 RESID 57 (R): CB 29.786 29.786 30.035 -0.249 RESID 57 (R): H 9.210 9.210 8.405 0.805 RESID 58 (R): N 120.918 120.918 119.242 1.676 RESID 58 (R): CA 59.845 59.845 59.756 0.089 RESID 58 (R): CB 29.729 29.729 30.217 -0.488 RESID 58 (R): H 7.640 7.640 7.759 -0.119 RESID 59 (V): HA 3.764 3.764 3.661 0.103 RESID 59 (V): CA 66.000 66.000 65.176 0.824 RESID 59 (V): CB 30.832 30.832 30.981 -0.149 RESID 59 (V): H 7.916 7.916 7.603 0.313 RESID 60 (G): N 106.856 106.856 107.716 -0.860 RESID 60 (G): CA 46.081 46.081 47.118 -1.037 RESID 60 (G): H 7.623 7.623 8.292 -0.669 RESID 61 (D): N 123.308 123.308 122.250 1.058 RESID 61 (D): HA 4.225 4.225 4.473 -0.248 RESID 61 (D): CA 56.800 56.800 56.984 -0.184 RESID 61 (D): CB 39.484 39.484 40.690 -1.206 RESID 61 (D): H 8.203 8.203 8.059 0.144 RESID 62 (C): N 120.841 120.841 118.461 2.380 RESID 62 (C): HA 4.238 4.238 3.981 0.257 RESID 62 (C): CA 62.950 62.950 64.056 -1.106 RESID 62 (C): CB 26.503 26.503 26.675 -0.172 RESID 62 (C): H 7.795 7.795 7.424 0.371 RESID 63 (F): N 119.763 119.763 118.510 1.253 RESID 63 (F): HA 4.278 4.278 4.259 0.019 RESID 63 (F): CA 58.657 58.657 60.936 -2.279 RESID 63 (F): CB 36.990 36.990 37.995 -1.005 RESID 63 (F): H 8.647 8.647 7.521 1.125 RESID 64 (Q): N 118.578 118.578 119.832 -1.254 RESID 64 (Q): HA 4.308 4.308 4.138 0.170 RESID 64 (Q): CA 59.333 59.333 58.822 0.511 RESID 64 (Q): CB 28.579 28.579 28.560 0.019 RESID 64 (Q): H 8.261 8.261 8.377 -0.116 RESID 65 (D): N 119.534 119.534 121.702 -2.168 RESID 65 (D): HA 4.484 4.484 4.389 0.095 RESID 65 (D): CA 57.329 57.329 57.004 0.325 RESID 65 (D): CB 39.671 39.671 40.929 -1.258 RESID 65 (D): H 8.338 8.338 8.538 -0.200 RESID 66 (Y): N 123.600 123.600 122.128 1.472 RESID 66 (Y): HA 4.502 4.502 3.921 0.581 RESID 66 (Y): CA 61.231 61.231 62.164 -0.933 RESID 66 (Y): CB 38.433 38.433 38.547 -0.114 RESID 66 (Y): H 7.804 7.804 8.250 -0.446 RESID 67 (Y): N 122.825 122.825 117.985 4.840 RESID 67 (Y): HA 3.997 3.997 4.192 -0.195 RESID 67 (Y): CA 61.903 61.903 61.570 0.333 RESID 67 (Y): CB 38.946 38.946 38.630 0.316 RESID 67 (Y): H 9.100 9.100 8.211 0.889 RESID 68 (N): N 118.826 118.826 116.846 1.980 RESID 68 (N): HA 4.283 4.283 4.309 -0.026 RESID 68 (N): CA 55.432 55.432 55.924 -0.492 RESID 68 (N): CB 37.876 37.876 38.267 -0.391 RESID 68 (N): H 8.853 8.853 8.563 0.290 RESID 69 (T): N 114.242 114.242 115.420 -1.178 RESID 69 (T): HA 3.837 3.837 4.027 -0.190 RESID 69 (T): CA 65.328 65.328 65.436 -0.108 RESID 69 (T): CB 69.249 69.249 67.966 1.283 RESID 69 (T): H 7.847 7.847 8.077 -0.230 RESID 70 (F): N 117.970 117.970 118.578 -0.608 RESID 70 (F): HA 4.564 4.564 4.370 0.194 RESID 70 (F): CA 58.242 58.242 57.928 0.314 RESID 70 (F): CB 41.074 41.074 38.274 2.800 RESID 70 (F): H 8.489 8.489 7.151 1.338 RESID 71 (G): N 109.516 109.516 108.055 1.461 RESID 71 (G): CA 45.032 45.032 44.904 0.128 RESID 71 (G): H 7.968 7.968 7.593 0.375 RESID 72 (P): HA 4.711 4.711 4.431 0.280 RESID 72 (P): CA 63.297 63.297 61.998 1.299 RESID 72 (P): CB 31.744 31.744 31.139 0.605 RESID 73 (E): N 117.720 117.720 125.603 -7.883 RESID 73 (E): HA 3.899 3.899 4.109 -0.210 RESID 73 (E): CA 58.736 58.736 57.985 0.751 RESID 73 (E): CB 28.863 28.863 29.479 -0.615 RESID 73 (E): H 8.586 8.586 8.273 0.313 RESID 74 (K): N 116.974 116.974 119.237 -2.263 RESID 74 (K): HA 4.389 4.389 4.289 0.100 RESID 74 (K): CA 55.185 55.185 55.290 -0.105 RESID 74 (K): CB 34.087 34.087 31.024 3.063 RESID 74 (K): H 7.505 7.505 8.064 -0.559 RESID 75 (V): N 117.309 117.309 123.492 -6.183 RESID 75 (V): HA 4.313 4.313 4.094 0.219 RESID 75 (V): CA 62.045 62.045 60.409 1.636 RESID 75 (V): CB 31.984 31.984 32.070 -0.086 RESID 75 (V): H 7.402 7.402 7.320 0.082 RESID 76 (P): HA 4.562 4.562 4.585 -0.023 RESID 76 (P): CA 61.687 61.687 62.579 -0.892 RESID 76 (P): CB 31.731 31.731 32.493 -0.762 RESID 77 (V): N 120.870 120.870 121.506 -0.636 RESID 77 (V): HA 3.828 3.828 4.214 -0.386 RESID 77 (V): CA 65.838 65.838 64.147 1.691 RESID 77 (V): CB 31.387 31.387 31.833 -0.446 RESID 77 (V): H 8.473 8.473 8.764 -0.291 RESID 78 (I): HA 3.852 3.852 3.910 -0.058 RESID 78 (I): CA 61.125 61.125 63.796 -2.671 RESID 78 (I): CB 37.135 37.135 36.806 0.329 RESID 78 (I): H 8.388 8.388 8.004 0.384 RESID 79 (A): N 123.960 123.960 124.191 -0.231 RESID 79 (A): HA 3.890 3.890 4.006 -0.116 RESID 79 (A): CA 54.889 54.889 54.734 0.155 RESID 79 (A): CB 17.623 17.623 18.162 -0.539 RESID 79 (A): H 7.953 7.953 7.971 -0.018 RESID 80 (F): N 114.330 114.330 114.473 -0.143 RESID 80 (F): HA 4.431 4.431 4.491 -0.060 RESID 80 (F): CA 61.312 61.312 60.016 1.296 RESID 80 (F): CB 37.656 37.656 39.343 -1.687 RESID 80 (F): H 7.499 7.499 8.021 -0.522 RESID 81 (S): N 115.971 115.971 113.907 2.064 RESID 81 (S): HA 4.206 4.206 4.383 -0.177 RESID 81 (S): CA 58.432 58.432 59.181 -0.749 RESID 81 (S): CB 63.575 63.575 63.617 -0.042 RESID 81 (S): H 8.225 8.225 7.490 0.735 RESID 82 (Y): N 121.997 121.997 123.204 -1.207 RESID 82 (Y): HA 4.447 4.447 4.359 0.088 RESID 82 (Y): CA 55.885 55.885 60.438 -4.553 RESID 82 (Y): CB 37.838 37.838 38.750 -0.912 RESID 82 (Y): H 8.378 8.378 7.662 0.716 RESID 83 (W): N 120.268 120.268 121.410 -1.142 RESID 83 (W): CA 57.393 57.393 62.271 -4.878 RESID 83 (W): CB 28.894 28.894 29.905 -1.011 RESID 83 (W): H 8.546 8.546 9.211 -0.665 RESID 84 (N): HA 4.220 4.220 4.331 -0.111 RESID 84 (N): CA 56.629 56.629 56.371 0.258 RESID 84 (N): CB 39.065 39.065 38.019 1.046 RESID 85 (L): HA 4.046 4.046 3.935 0.111 RESID 85 (L): CA 58.142 58.142 56.927 1.215 RESID 85 (L): CB 41.692 41.692 41.659 0.033 RESID 86 (I): N 117.000 117.000 120.074 -3.074 RESID 86 (I): HA 3.446 3.446 3.372 0.074 RESID 86 (I): CA 61.283 61.283 63.334 -2.051 RESID 86 (I): CB 34.412 34.412 35.801 -1.389 RESID 86 (I): H 7.882 7.882 7.516 0.366 RESID 87 (K): HA 3.226 3.226 3.702 -0.476 RESID 87 (K): CA 59.996 59.996 58.872 1.124 RESID 87 (K): CB 31.050 31.050 31.541 -0.492 RESID 88 (E): N 116.404 116.404 117.658 -1.254 RESID 88 (E): HA 3.847 3.847 4.322 -0.475 RESID 88 (E): CA 58.911 58.911 58.258 0.652 RESID 88 (E): CB 28.969 28.969 28.943 0.026 RESID 88 (E): H 7.689 7.689 7.603 0.086 RESID 89 (L): N 118.193 118.193 120.966 -2.773 RESID 89 (L): HA 3.889 3.889 4.095 -0.206 RESID 89 (L): CA 57.963 57.963 56.829 1.134 RESID 89 (L): CB 41.300 41.300 42.074 -0.774 RESID 89 (L): H 7.415 7.415 7.561 -0.146 RESID 90 (I): N 115.471 115.471 120.007 -4.536 RESID 90 (I): HA 3.418 3.418 3.660 -0.242 RESID 90 (I): CA 64.908 64.908 64.070 0.838 RESID 90 (I): CB 37.594 37.594 37.616 -0.022 RESID 90 (I): H 7.718 7.718 7.582 0.136 RESID 91 (D): HA 3.720 3.720 4.432 -0.712 RESID 91 (D): CA 57.664 57.664 57.100 0.564 RESID 91 (D): CB 40.532 40.532 39.949 0.583 RESID 92 (K): N 119.253 119.253 118.990 0.263 RESID 92 (K): CA 58.897 58.897 57.003 1.894 RESID 92 (K): CB 31.988 31.988 32.047 -0.059 RESID 92 (K): H 7.869 7.869 7.530 0.339 RESID 93 (K): HA 4.531 4.531 3.941 0.590 RESID 93 (K): CA 55.258 55.258 58.977 -3.719 RESID 93 (K): CB 32.169 32.169 32.048 0.121 RESID 94 (E): N 116.729 116.729 118.928 -2.199 RESID 94 (E): HA 4.133 4.133 4.046 0.087 RESID 94 (E): CA 59.319 59.319 58.726 0.593 RESID 94 (E): CB 27.375 27.375 29.433 -2.058 RESID 94 (E): H 8.393 8.393 7.895 0.498 RESID 95 (V): N 121.696 121.696 119.442 2.254 RESID 95 (V): HA 4.482 4.482 3.845 0.637 RESID 95 (V): CA 66.721 66.721 64.739 1.982 RESID 95 (V): CB 33.894 33.894 32.776 1.118 RESID 95 (V): H 7.923 7.923 8.070 -0.147 RESID 97 (P): HA 4.358 4.358 4.636 -0.278 RESID 97 (P): CA 62.607 62.607 62.019 0.588 RESID 97 (P): CB 31.874 31.874 32.778 -0.904 RESID 98 (Q): N 117.731 117.731 120.464 -2.733 RESID 98 (Q): HA 3.925 3.925 3.954 -0.029 RESID 98 (Q): CA 58.608 58.608 59.362 -0.754 RESID 98 (Q): CB 28.521 28.521 28.257 0.264 RESID 98 (Q): H 8.359 8.359 8.906 -0.547 RESID 99 (V): N 121.326 121.326 117.470 3.856 RESID 99 (V): HA 3.420 3.420 3.781 -0.361 RESID 99 (V): CA 66.404 66.404 64.940 1.464 RESID 99 (V): CB 31.619 31.619 31.300 0.319 RESID 99 (V): H 7.901 7.901 8.090 -0.189 RESID 100 (M): N 120.447 120.447 117.950 2.497 RESID 100 (M): HA 3.812 3.812 4.259 -0.447 RESID 100 (M): CA 59.297 59.297 57.714 1.583 RESID 100 (M): CB 32.099 32.099 33.536 -1.437 RESID 100 (M): H 7.509 7.509 7.518 -0.009 RESID 101 (A): N 119.458 119.458 121.761 -2.303 RESID 101 (A): HA 4.210 4.210 4.099 0.111 RESID 101 (A): CA 54.752 54.752 54.824 -0.072 RESID 101 (A): CB 17.521 17.521 18.201 -0.680 RESID 101 (A): H 7.889 7.889 7.621 0.268 RESID 102 (A): N 119.627 119.627 120.540 -0.913 RESID 102 (A): HA 3.993 3.993 4.120 -0.127 RESID 102 (A): CA 54.888 54.888 54.499 0.389 RESID 102 (A): CB 17.344 17.344 18.321 -0.977 RESID 102 (A): H 7.563 7.563 8.304 -0.741 RESID 103 (V): N 122.690 122.690 117.750 4.940 RESID 103 (V): HA 4.073 4.073 4.150 -0.077 RESID 103 (V): CA 61.685 61.685 64.026 -2.341 RESID 103 (V): CB 33.222 33.222 32.358 0.863 RESID 103 (V): H 8.828 8.828 7.908 0.920 RESID 104 (A): N 128.041 128.041 119.890 8.151 RESID 104 (A): HA 4.269 4.269 4.420 -0.151 RESID 104 (A): CA 52.141 52.141 52.867 -0.726 RESID 104 (A): CB 18.940 18.940 17.468 1.472 RESID 104 (A): H 8.367 8.367 7.477 0.890 RESID 105 (Q): N 120.265 120.265 115.931 4.334 RESID 105 (Q): CA 56.931 56.931 56.471 0.460 RESID 105 (Q): CB 29.020 29.020 30.818 -1.798 RESID 105 (Q): H 8.356 8.356 7.443 0.913 RESID 106 (T): HA 4.320 4.320 4.114 0.206 RESID 106 (T): CA 61.346 61.346 63.911 -2.565 RESID 106 (T): CB 69.293 69.293 69.468 -0.175 RESID 107 (E): N 122.706 122.706 117.007 5.699 RESID 107 (E): HA 4.182 4.182 4.012 0.170 RESID 107 (E): CA 56.576 56.576 56.895 -0.319 RESID 107 (E): CB 29.936 29.936 29.449 0.487 RESID 107 (E): H 8.404 8.404 7.798 0.606 RESID 108 (E): N 122.034 122.034 121.843 0.191 RESID 108 (E): HA 4.161 4.161 4.277 -0.116 RESID 108 (E): CA 56.649 56.649 56.641 0.008 RESID 108 (E): CB 29.676 29.676 30.504 -0.828 RESID 108 (E): H 7.341 7.341 8.368 -1.027 RESID 109 (I): N 122.151 122.151 117.022 5.129 RESID 109 (I): HA 4.047 4.047 3.945 0.102 RESID 109 (I): CA 61.565 61.565 63.441 -1.877 RESID 109 (I): CB 38.104 38.104 37.368 0.736 RESID 109 (I): H 8.058 8.058 8.656 -0.598 RESID 110 (L): N 122.427 122.427 119.660 2.767 RESID 110 (L): HA 4.276 4.276 3.999 0.277 RESID 110 (L): CA 55.151 55.151 55.794 -0.643 RESID 110 (L): CB 32.255 32.255 40.698 -8.443 RESID 110 (L): H 8.194 8.194 7.587 0.607 RESID 111 (K): HA 4.247 4.247 4.064 0.183 RESID 111 (K): CA 56.137 56.137 58.158 -2.021 RESID 111 (K): CB 32.569 32.569 32.842 -0.273 RESID 112 (S): N 116.453 116.453 112.767 3.686 RESID 112 (S): HA 4.175 4.175 4.013 0.162 RESID 112 (S): CA 58.311 58.311 58.561 -0.250 RESID 112 (S): CB 63.441 63.441 61.795 1.646 RESID 112 (S): H 8.204 8.204 8.182 0.022 RESID 113 (N): N 119.747 119.747 114.700 5.047 RESID 113 (N): HA 4.644 4.644 4.469 0.175 RESID 113 (N): CA 53.645 53.645 54.312 -0.667 RESID 113 (N): CB 38.646 38.646 38.145 0.501 RESID 113 (N): H 7.944 7.944 8.576 -0.632 RESID 114 (S): N 115.433 115.433 114.495 0.938 RESID 114 (S): HA 4.336 4.336 4.681 -0.345 RESID 114 (S): CA 58.711 58.711 57.297 1.413 RESID 114 (S): CB 63.308 63.308 63.222 0.085 RESID 114 (S): H 7.962 7.962 8.167 -0.205 RESID 115 (Q): N 121.682 121.682 117.549 4.133 RESID 115 (Q): HA 4.274 4.274 3.880 0.394 RESID 115 (Q): CA 56.193 56.193 58.506 -2.313 RESID 115 (Q): CB 28.807 28.807 28.024 0.783 RESID 115 (Q): H 8.207 8.207 8.771 -0.564 RESID 116 (T): N 114.715 114.715 106.311 8.404 RESID 116 (T): HA 4.225 4.225 5.064 -0.839 RESID 116 (T): CA 62.109 62.109 59.632 2.477 RESID 116 (T): CB 69.336 69.336 72.267 -2.931 RESID 116 (T): H 8.062 8.062 7.426 0.636 RESID 117 (D): N 122.602 122.602 122.948 -0.346 RESID 117 (D): HA 4.568 4.568 4.684 -0.116 RESID 117 (D): CA 54.204 54.204 55.901 -1.697 RESID 117 (D): CB 40.665 40.665 40.046 0.619 RESID 117 (D): H 8.065 8.065 8.742 -0.677 RESID 118 (L): N 122.140 122.140 119.083 3.057 RESID 118 (L): HA 4.155 4.155 4.243 -0.088 RESID 118 (L): CA 55.423 55.423 54.553 0.870 RESID 118 (L): CB 41.873 41.873 41.507 0.366 RESID 118 (L): H 8.085 8.085 7.482 0.603 RESID 119 (E): N 119.672 119.672 115.930 3.742 RESID 119 (E): HA 4.068 4.068 3.815 0.253 RESID 119 (E): CA 56.565 56.565 57.457 -0.892 RESID 119 (E): CB 29.572 29.572 27.170 2.402 RESID 119 (E): H 8.143 8.143 7.472 0.671 RESID 120 (H): N 118.301 118.301 117.900 0.401 RESID 120 (H): CA 55.883 55.883 59.252 -3.369 RESID 120 (H): CB 29.270 29.270 29.559 -0.289 RESID 120 (H): H 8.107 8.107 7.509 0.598 RESID 121 (H): HA 4.008 4.008 4.822 -0.814 RESID 121 (H): CA 55.166 55.166 55.631 -0.465 RESID 121 (H): CB 28.759 28.759 29.134 -0.375 RESID 122 (H): N 122.407 122.407 119.042 3.365 RESID 122 (H): HA 4.218 4.218 4.897 -0.679 RESID 122 (H): CA 56.081 56.081 55.204 0.877 RESID 122 (H): CB 29.371 29.371 31.713 -2.342 RESID 122 (H): H 8.489 8.489 8.287 0.202 RESID 123 (H): N 122.868 122.868 120.842 2.026 RESID 123 (H): HA 4.387 4.387 4.480 -0.093 RESID 123 (H): CA 56.310 56.310 56.265 0.045 RESID 123 (H): CB 29.502 29.502 28.895 0.607 RESID 123 (H): H 8.596 8.596 8.888 -0.292 RESID 124 (H): N 123.734 123.734 123.545 0.189 RESID 124 (H): HA 4.557 4.557 5.223 -0.666 RESID 124 (H): CA 55.385 55.385 54.407 0.978 RESID 124 (H): CB 29.358 29.358 28.526 0.831 RESID 124 (H): H 8.255 8.255 8.240 0.015 N HA C CA CB H RESID 4 (E): -0.222 0.502 ----- -0.208 0.149 -1.466 RESID 5 (L): -7.209 -0.417 ----- -0.304 -1.175 0.712 RESID 6 (S): -3.330 0.003 ----- -1.272 0.753 0.020 RESID 7 (Q): -5.483 -0.181 ----- -0.325 -0.108 0.742 RESID 8 (H): ----- -0.536 ----- -0.594 -0.558 ----- RESID 9 (E): 0.302 0.454 ----- 1.134 -0.282 -0.576 RESID 10 (R): -0.853 0.133 ----- -1.121 -1.121 1.075 RESID 11 (Y): 2.123 -0.080 ----- -0.754 -0.728 -1.132 RESID 12 (V): -0.658 -0.638 ----- 0.541 -0.077 0.200 RESID 13 (E): 0.176 0.159 ----- 0.250 0.392 0.606 RESID 14 (Q): -0.273 -0.325 ----- 1.042 1.083 -0.164 RESID 15 (L): 2.306 -0.192 ----- 1.222 -0.439 -0.096 RESID 16 (K): ----- -0.213 ----- -0.043 -0.164 ----- RESID 17 (Q): -1.061 -0.184 ----- -0.229 -0.677 0.035 RESID 18 (A): -2.937 -0.381 ----- -0.017 -1.179 0.158 RESID 19 (L): -1.461 -0.308 ----- 0.462 -1.203 -0.175 RESID 20 (K): -3.848 -0.125 ----- 0.055 -1.962 0.281 RESID 21 (T): 5.022 -0.075 ----- 0.231 0.261 -0.773 RESID 22 (R): -0.930 -0.088 ----- -1.772 -1.498 -0.493 RESID 23 (G): 0.825 ----- ----- 0.604 ----- 0.167 RESID 24 (V): -5.158 0.297 ----- -1.110 3.172 -0.190 RESID 25 (K): 8.106 0.445 ----- -2.160 0.344 0.415 RESID 26 (V): 0.740 -0.106 ----- -0.070 -0.377 -0.908 RESID 27 (K): -0.341 -0.124 ----- -0.110 -4.204 0.549 RESID 28 (Y): ----- -0.518 ----- -2.437 1.630 ----- RESID 29 (A): -7.384 -0.516 ----- -0.432 -0.838 -0.507 RESID 30 (D): -0.592 -0.079 ----- 0.155 0.357 -1.769 RESID 31 (L): 2.137 -0.896 ----- -0.111 -1.549 -0.476 RESID 32 (L): 4.977 -0.548 ----- 0.002 -1.323 0.834 RESID 33 (K): -3.038 -0.263 ----- -0.263 -0.355 -0.407 RESID 34 (F): -3.387 ----- ----- -4.427 2.222 -0.607 RESID 35 (F): ----- -0.104 ----- -0.356 -2.418 ----- RESID 36 (D): 1.084 -0.325 ----- -0.039 -1.219 -0.638 RESID 37 (F): 1.035 -0.246 ----- -1.115 0.644 -0.332 RESID 38 (V): -0.248 -0.389 ----- 1.060 -0.235 0.581 RESID 39 (K): ----- -0.461 ----- -0.120 -0.152 ----- RESID 40 (D): ----- -0.240 ----- 0.558 -0.786 ----- RESID 41 (I): 0.673 0.001 ----- -3.110 -0.830 0.947 RESID 42 (C): 0.863 ----- ----- 0.529 -1.389 -0.404 RESID 43 (P): ----- 0.139 ----- 0.355 -0.795 ----- RESID 44 (W): -2.504 0.062 ----- -2.299 -1.497 -1.423 RESID 45 (F): 7.091 -1.002 ----- 8.304 -3.461 -0.345 RESID 46 (P): ----- -0.114 ----- -0.398 -1.067 ----- RESID 47 (Q): -3.003 -0.102 ----- 0.088 1.188 -2.095 RESID 48 (E): -1.075 -0.090 ----- 1.297 -1.179 -0.613 RESID 49 (G): -2.637 ----- ----- 1.890 ----- -0.254 RESID 50 (T): 1.241 -0.158 ----- 1.426 0.079 0.033 RESID 51 (I): ----- 0.043 ----- -0.524 -3.842 ----- RESID 52 (D): -6.431 -0.157 ----- -1.228 -1.765 -1.032 RESID 53 (I): -0.439 -0.269 ----- -0.362 -2.240 0.061 RESID 54 (K): 1.603 -0.107 ----- -0.246 -0.516 -0.065 RESID 55 (R): 1.428 0.209 ----- 0.305 -0.219 0.423 RESID 56 (W): -0.406 0.255 ----- -1.351 0.824 0.777 RESID 57 (R): 3.066 0.614 ----- 0.277 -0.249 0.805 RESID 58 (R): 1.676 ----- ----- 0.089 -0.488 -0.119 RESID 59 (V): ----- 0.103 ----- 0.824 -0.149 0.313 RESID 60 (G): -0.860 ----- ----- -1.037 ----- -0.669 RESID 61 (D): 1.058 -0.248 ----- -0.184 -1.206 0.144 RESID 62 (C): 2.380 0.257 ----- -1.106 -0.172 0.371 RESID 63 (F): 1.253 0.019 ----- -2.279 -1.005 1.125 RESID 64 (Q): -1.254 0.170 ----- 0.511 0.019 -0.116 RESID 65 (D): -2.168 0.095 ----- 0.325 -1.258 -0.200 RESID 66 (Y): 1.472 0.581 ----- -0.933 -0.114 -0.446 RESID 67 (Y): 4.840 -0.195 ----- 0.333 0.316 0.889 RESID 68 (N): 1.980 -0.026 ----- -0.492 -0.391 0.290 RESID 69 (T): -1.178 -0.190 ----- -0.108 1.283 -0.230 RESID 70 (F): -0.608 0.194 ----- 0.314 2.800 1.338 RESID 71 (G): 1.461 ----- ----- 0.128 ----- 0.375 RESID 72 (P): ----- 0.280 ----- 1.299 0.605 ----- RESID 73 (E): -7.883 -0.210 ----- 0.751 -0.615 0.313 RESID 74 (K): -2.263 0.100 ----- -0.105 3.063 -0.559 RESID 75 (V): -6.183 0.219 ----- 1.636 -0.086 0.082 RESID 76 (P): ----- -0.023 ----- -0.892 -0.762 ----- RESID 77 (V): -0.636 -0.386 ----- 1.691 -0.446 -0.291 RESID 78 (I): ----- -0.058 ----- -2.671 0.329 0.384 RESID 79 (A): -0.231 -0.116 ----- 0.155 -0.539 -0.018 RESID 80 (F): -0.143 -0.060 ----- 1.296 -1.687 -0.522 RESID 81 (S): 2.064 -0.177 ----- -0.749 -0.042 0.735 RESID 82 (Y): -1.207 0.088 ----- -4.553 -0.912 0.716 RESID 83 (W): -1.142 ----- ----- -4.878 -1.011 -0.665 RESID 84 (N): ----- -0.111 ----- 0.258 1.046 ----- RESID 85 (L): ----- 0.111 ----- 1.215 0.033 ----- RESID 86 (I): -3.074 0.074 ----- -2.051 -1.389 0.366 RESID 87 (K): ----- -0.476 ----- 1.124 -0.492 ----- RESID 88 (E): -1.254 -0.475 ----- 0.652 0.026 0.086 RESID 89 (L): -2.773 -0.206 ----- 1.134 -0.774 -0.146 RESID 90 (I): -4.536 -0.242 ----- 0.838 -0.022 0.136 RESID 91 (D): ----- -0.712 ----- 0.564 0.583 ----- RESID 92 (K): 0.263 ----- ----- 1.894 -0.059 0.339 RESID 93 (K): ----- 0.590 ----- -3.719 0.121 ----- RESID 94 (E): -2.199 0.087 ----- 0.593 -2.058 0.498 RESID 95 (V): 2.254 0.637 ----- 1.982 1.118 -0.147 RESID 97 (P): ----- -0.278 ----- 0.588 -0.904 ----- RESID 98 (Q): -2.733 -0.029 ----- -0.754 0.264 -0.547 RESID 99 (V): 3.856 -0.361 ----- 1.464 0.319 -0.189 RESID 100 (M): 2.497 -0.447 ----- 1.583 -1.437 -0.009 RESID 101 (A): -2.303 0.111 ----- -0.072 -0.680 0.268 RESID 102 (A): -0.913 -0.127 ----- 0.389 -0.977 -0.741 RESID 103 (V): 4.940 -0.077 ----- -2.341 0.863 0.920 RESID 104 (A): 8.151 -0.151 ----- -0.726 1.472 0.890 RESID 105 (Q): 4.334 ----- ----- 0.460 -1.798 0.913 RESID 106 (T): ----- 0.206 ----- -2.565 -0.175 ----- RESID 107 (E): 5.699 0.170 ----- -0.319 0.487 0.606 RESID 108 (E): 0.191 -0.116 ----- 0.008 -0.828 -1.027 RESID 109 (I): 5.129 0.102 ----- -1.877 0.736 -0.598 RESID 110 (L): 2.767 0.277 ----- -0.643 -8.443 0.607 RESID 111 (K): ----- 0.183 ----- -2.021 -0.273 ----- RESID 112 (S): 3.686 0.162 ----- -0.250 1.646 0.022 RESID 113 (N): 5.047 0.175 ----- -0.667 0.501 -0.632 RESID 114 (S): 0.938 -0.345 ----- 1.413 0.085 -0.205 RESID 115 (Q): 4.133 0.394 ----- -2.313 0.783 -0.564 RESID 116 (T): 8.404 -0.839 ----- 2.477 -2.931 0.636 RESID 117 (D): -0.346 -0.116 ----- -1.697 0.619 -0.677 RESID 118 (L): 3.057 -0.088 ----- 0.870 0.366 0.603 RESID 119 (E): 3.742 0.253 ----- -0.892 2.402 0.671 RESID 120 (H): 0.401 ----- ----- -3.369 -0.289 0.598 RESID 121 (H): ----- -0.814 ----- -0.465 -0.375 ----- RESID 122 (H): 3.365 -0.679 ----- 0.877 -2.342 0.202 RESID 123 (H): 2.026 -0.093 ----- 0.045 0.607 -0.292 RESID 124 (H): 0.189 -0.666 ----- 0.978 0.831 0.015 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 99 Average Difference: -0.295 +/- 3.315 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 114 Average Difference: 0.097 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.595 ppm Count: 121 Average Difference: 0.176 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 117 Average Difference: 0.384 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 101 Average Difference: 0.008 +/- 0.650 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.712 1.648 RESID 3 (Q): HA 3.888 3.888 4.298 -0.410 RESID 3 (Q): CA 58.742 58.742 56.714 2.028 RESID 3 (Q): CB 28.383 28.383 28.422 -0.039 RESID 3 (Q): H 9.398 9.398 8.726 0.672 RESID 4 (E): N 119.689 119.689 119.947 -0.258 RESID 4 (E): HA 4.674 4.674 4.122 0.552 RESID 4 (E): CA 57.807 57.807 57.656 0.151 RESID 4 (E): CB 28.700 28.700 28.982 -0.282 RESID 4 (E): H 7.464 7.464 8.803 -1.339 RESID 5 (L): N 114.872 114.872 122.071 -7.199 RESID 5 (L): HA 3.701 3.701 4.069 -0.368 RESID 5 (L): CA 57.738 57.738 58.043 -0.305 RESID 5 (L): CB 40.815 40.815 41.978 -1.163 RESID 5 (L): H 8.206 8.206 7.631 0.575 RESID 6 (S): N 109.762 109.762 113.193 -3.431 RESID 6 (S): HA 4.092 4.092 4.093 -0.001 RESID 6 (S): CA 60.415 60.415 61.782 -1.367 RESID 6 (S): CB 63.391 63.391 62.465 0.926 RESID 6 (S): H 8.253 8.253 7.939 0.314 RESID 7 (Q): N 117.498 117.498 122.940 -5.442 RESID 7 (Q): HA 3.955 3.955 4.117 -0.162 RESID 7 (Q): CA 58.425 58.425 58.550 -0.125 RESID 7 (Q): CB 28.739 28.739 28.382 0.357 RESID 7 (Q): H 8.673 8.673 7.761 0.911 RESID 8 (H): HA 3.797 3.797 4.262 -0.465 RESID 8 (H): CA 59.055 59.055 59.953 -0.898 RESID 8 (H): CB 29.109 29.109 30.008 -0.899 RESID 9 (E): N 120.354 120.354 119.305 1.049 RESID 9 (E): HA 3.959 3.959 4.145 -0.186 RESID 9 (E): CA 60.258 60.258 59.312 0.945 RESID 9 (E): CB 29.227 29.227 29.796 -0.569 RESID 9 (E): H 7.690 7.690 8.427 -0.737 RESID 10 (R): N 118.753 118.753 120.029 -1.276 RESID 10 (R): HA 4.099 4.099 4.101 -0.002 RESID 10 (R): CA 58.221 58.221 59.544 -1.323 RESID 10 (R): CB 29.095 29.095 30.331 -1.236 RESID 10 (R): H 8.928 8.928 7.939 0.989 RESID 11 (Y): N 121.288 121.288 119.131 2.157 RESID 11 (Y): HA 4.189 4.189 4.289 -0.100 RESID 11 (Y): CA 61.236 61.236 61.772 -0.536 RESID 11 (Y): CB 37.861 37.861 38.213 -0.352 RESID 11 (Y): H 7.562 7.562 8.873 -1.311 RESID 12 (V): N 119.304 119.304 119.729 -0.425 RESID 12 (V): HA 3.083 3.083 3.714 -0.631 RESID 12 (V): CA 66.835 66.835 66.867 -0.032 RESID 12 (V): CB 31.099 31.099 31.808 -0.709 RESID 12 (V): H 8.075 8.075 8.016 0.059 RESID 13 (E): N 119.685 119.685 120.049 -0.364 RESID 13 (E): HA 4.155 4.155 4.029 0.126 RESID 13 (E): CA 59.425 59.425 59.518 -0.093 RESID 13 (E): CB 29.188 29.188 29.367 -0.179 RESID 13 (E): H 8.278 8.278 7.982 0.296 RESID 14 (Q): N 119.682 119.682 120.107 -0.425 RESID 14 (Q): HA 3.656 3.656 4.045 -0.389 RESID 14 (Q): CA 59.969 59.969 58.838 1.131 RESID 14 (Q): CB 29.673 29.673 28.256 1.417 RESID 14 (Q): H 7.653 7.653 8.318 -0.665 RESID 15 (L): N 121.000 121.000 119.547 1.453 RESID 15 (L): HA 3.921 3.921 4.045 -0.124 RESID 15 (L): CA 58.455 58.455 57.389 1.066 RESID 15 (L): CB 40.760 40.760 41.178 -0.418 RESID 15 (L): H 8.402 8.402 8.539 -0.137 RESID 16 (K): HA 3.696 3.696 3.835 -0.139 RESID 16 (K): CA 60.258 60.258 60.387 -0.129 RESID 16 (K): CB 32.135 32.135 32.302 -0.167 RESID 17 (Q): N 117.558 117.558 118.333 -0.775 RESID 17 (Q): HA 3.887 3.887 4.054 -0.167 RESID 17 (Q): CA 58.442 58.442 58.661 -0.219 RESID 17 (Q): CB 28.045 28.045 28.699 -0.654 RESID 17 (Q): H 7.849 7.849 8.103 -0.254 RESID 18 (A): N 120.288 120.288 123.166 -2.878 RESID 18 (A): HA 3.788 3.788 4.133 -0.345 RESID 18 (A): CA 54.893 54.893 54.850 0.043 RESID 18 (A): CB 17.396 17.396 18.579 -1.183 RESID 18 (A): H 8.504 8.504 8.252 0.252 RESID 19 (L): N 116.974 116.974 118.512 -1.538 RESID 19 (L): HA 3.759 3.759 4.034 -0.275 RESID 19 (L): CA 57.552 57.552 57.007 0.545 RESID 19 (L): CB 40.693 40.693 41.751 -1.058 RESID 19 (L): H 8.143 8.143 8.476 -0.333 RESID 20 (K): N 117.776 117.776 121.422 -3.646 RESID 20 (K): HA 3.955 3.955 4.019 -0.064 RESID 20 (K): CA 59.544 59.544 59.680 -0.136 RESID 20 (K): CB 30.486 30.486 32.440 -1.954 RESID 20 (K): H 8.340 8.340 8.103 0.237 RESID 21 (T): N 116.373 116.373 111.569 4.804 RESID 21 (T): HA 4.107 4.107 4.247 -0.140 RESID 21 (T): CA 64.611 64.611 64.380 0.231 RESID 21 (T): CB 68.811 68.811 68.567 0.244 RESID 21 (T): H 7.302 7.302 7.823 -0.521 RESID 22 (R): N 118.647 118.647 121.280 -2.633 RESID 22 (R): HA 4.362 4.362 4.472 -0.110 RESID 22 (R): CA 54.065 54.065 55.524 -1.459 RESID 22 (R): CB 29.528 29.528 30.938 -1.410 RESID 22 (R): H 7.290 7.290 7.472 -0.182 RESID 23 (G): N 108.637 108.637 107.887 0.750 RESID 23 (G): CA 46.112 46.112 45.668 0.444 RESID 23 (G): H 7.881 7.881 7.588 0.293 RESID 24 (V): N 117.390 117.390 117.091 0.299 RESID 24 (V): HA 4.014 4.014 4.209 -0.195 RESID 24 (V): CA 61.668 61.668 62.114 -0.446 RESID 24 (V): CB 32.372 32.372 32.346 0.026 RESID 24 (V): H 7.333 7.333 7.525 -0.192 RESID 25 (K): N 127.322 127.322 117.559 9.763 RESID 25 (K): HA 4.332 4.332 3.915 0.417 RESID 25 (K): CA 55.762 55.762 57.209 -1.447 RESID 25 (K): CB 31.761 31.761 31.643 0.117 RESID 25 (K): H 8.722 8.722 7.846 0.876 RESID 26 (V): N 120.568 120.568 120.415 0.153 RESID 26 (V): HA 4.078 4.078 4.235 -0.157 RESID 26 (V): CA 60.665 60.665 61.171 -0.506 RESID 26 (V): CB 33.647 33.647 33.235 0.412 RESID 26 (V): H 7.119 7.119 8.228 -1.109 RESID 27 (K): N 125.675 125.675 124.398 1.277 RESID 27 (K): HA 4.326 4.326 4.424 -0.098 RESID 27 (K): CA 55.411 55.411 54.886 0.525 RESID 27 (K): CB 31.959 31.959 34.467 -2.508 RESID 27 (K): H 8.570 8.570 8.008 0.562 RESID 28 (Y): HA 4.017 4.017 4.565 -0.548 RESID 28 (Y): CA 56.412 56.412 58.593 -2.181 RESID 28 (Y): CB 40.840 40.840 38.910 1.930 RESID 29 (A): N 120.743 120.743 128.597 -7.854 RESID 29 (A): HA 3.668 3.668 4.219 -0.551 RESID 29 (A): CA 54.678 54.678 55.131 -0.453 RESID 29 (A): CB 18.000 18.000 19.248 -1.248 RESID 29 (A): H 8.323 8.323 8.816 -0.493 RESID 30 (D): N 117.202 117.202 117.704 -0.502 RESID 30 (D): HA 4.281 4.281 4.384 -0.103 RESID 30 (D): CA 56.553 56.553 56.136 0.417 RESID 30 (D): CB 39.807 39.807 40.128 -0.321 RESID 30 (D): H 6.872 6.872 8.522 -1.650 RESID 31 (L): N 122.273 122.273 119.679 2.594 RESID 31 (L): HA 3.546 3.546 4.310 -0.764 RESID 31 (L): CA 56.725 56.725 57.110 -0.385 RESID 31 (L): CB 40.658 40.658 42.461 -1.803 RESID 31 (L): H 7.433 7.433 7.652 -0.219 RESID 32 (L): N 123.376 123.376 119.127 4.249 RESID 32 (L): HA 3.615 3.615 4.147 -0.532 RESID 32 (L): CA 58.096 58.096 58.092 0.004 RESID 32 (L): CB 40.542 40.542 42.047 -1.506 RESID 32 (L): H 8.727 8.727 7.775 0.952 RESID 33 (K): N 118.078 118.078 120.659 -2.581 RESID 33 (K): HA 4.213 4.213 4.244 -0.031 RESID 33 (K): CA 59.098 59.098 59.515 -0.417 RESID 33 (K): CB 31.890 31.890 32.050 -0.160 RESID 33 (K): H 7.149 7.149 7.451 -0.302 RESID 34 (F): N 117.398 117.398 120.902 -3.504 RESID 34 (F): CA 56.695 56.695 61.912 -5.217 RESID 34 (F): CB 41.219 41.219 39.129 2.090 RESID 34 (F): H 7.633 7.633 8.258 -0.625 RESID 35 (F): HA 3.793 3.793 4.104 -0.311 RESID 35 (F): CA 61.592 61.592 61.987 -0.395 RESID 35 (F): CB 37.014 37.014 39.273 -2.259 RESID 36 (D): N 120.136 120.136 120.100 0.036 RESID 36 (D): HA 4.096 4.096 4.477 -0.381 RESID 36 (D): CA 56.941 56.941 57.701 -0.760 RESID 36 (D): CB 39.104 39.104 40.575 -1.471 RESID 36 (D): H 8.330 8.330 8.763 -0.433 RESID 37 (F): N 121.883 121.883 120.926 0.957 RESID 37 (F): HA 4.258 4.258 4.409 -0.151 RESID 37 (F): CA 59.698 59.698 61.262 -1.564 RESID 37 (F): CB 40.185 40.185 39.181 1.004 RESID 37 (F): H 7.794 7.794 8.485 -0.691 RESID 38 (V): N 118.525 118.525 118.991 -0.466 RESID 38 (V): HA 3.039 3.039 3.345 -0.306 RESID 38 (V): CA 66.882 66.882 66.200 0.682 RESID 38 (V): CB 30.688 30.688 31.298 -0.610 RESID 38 (V): H 8.262 8.262 7.889 0.372 RESID 39 (K): HA 3.456 3.456 3.833 -0.377 RESID 39 (K): CA 59.054 59.054 59.150 -0.096 RESID 39 (K): CB 31.696 31.696 31.883 -0.187 RESID 40 (D): HA 4.445 4.445 4.397 0.048 RESID 40 (D): CA 56.985 56.985 56.566 0.418 RESID 40 (D): CB 40.692 40.692 41.664 -0.972 RESID 41 (I): N 120.641 120.641 110.611 10.030 RESID 41 (I): HA 4.025 4.025 4.245 -0.220 RESID 41 (I): CA 61.652 61.652 61.946 -0.294 RESID 41 (I): CB 38.064 38.064 38.810 -0.746 RESID 41 (I): H 8.788 8.788 7.689 1.099 RESID 42 (C): N 117.896 117.896 119.189 -1.293 RESID 42 (C): CA 56.172 56.172 56.624 -0.452 RESID 42 (C): CB 28.324 28.324 28.018 0.306 RESID 42 (C): H 7.180 7.180 7.745 -0.565 RESID 43 (P): HA 4.315 4.315 4.044 0.271 RESID 43 (P): CA 65.003 65.003 64.713 0.290 RESID 43 (P): CB 30.715 30.715 31.137 -0.422 RESID 44 (W): N 113.823 113.823 115.389 -1.566 RESID 44 (W): HA 4.305 4.305 4.418 -0.113 RESID 44 (W): CA 55.398 55.398 56.607 -1.209 RESID 44 (W): CB 27.811 27.811 29.529 -1.718 RESID 44 (W): H 6.591 6.591 7.693 -1.102 RESID 45 (F): N 123.100 123.100 116.611 6.489 RESID 45 (F): HA 4.001 4.001 4.956 -0.955 RESID 45 (F): CA 62.809 62.809 54.931 7.878 RESID 45 (F): CB 34.935 34.935 38.615 -3.680 RESID 45 (F): H 7.239 7.239 7.711 -0.472 RESID 46 (P): HA 4.012 4.012 4.385 -0.373 RESID 46 (P): CA 64.531 64.531 63.797 0.734 RESID 46 (P): CB 30.487 30.487 31.888 -1.401 RESID 47 (Q): N 114.502 114.502 118.482 -3.980 RESID 47 (Q): HA 3.937 3.937 4.161 -0.224 RESID 47 (Q): CA 58.404 58.404 58.089 0.315 RESID 47 (Q): CB 28.320 28.320 27.584 0.736 RESID 47 (Q): H 6.518 6.518 8.390 -1.872 RESID 48 (E): N 117.358 117.358 119.046 -1.688 RESID 48 (E): HA 4.038 4.038 4.206 -0.168 RESID 48 (E): CA 58.172 58.172 56.690 1.482 RESID 48 (E): CB 28.954 28.954 30.047 -1.093 RESID 48 (E): H 7.318 7.318 7.781 -0.463 RESID 49 (G): N 105.534 105.534 108.907 -3.373 RESID 49 (G): CA 47.303 47.303 45.758 1.545 RESID 49 (G): H 7.296 7.296 8.015 -0.719 RESID 50 (T): N 114.069 114.069 112.836 1.233 RESID 50 (T): HA 4.234 4.234 4.427 -0.193 RESID 50 (T): CA 61.683 61.683 60.249 1.434 RESID 50 (T): CB 70.718 70.718 70.673 0.045 RESID 50 (T): H 7.597 7.597 7.501 0.096 RESID 51 (I): HA 4.125 4.125 4.159 -0.034 RESID 51 (I): CA 59.870 59.870 61.532 -1.662 RESID 51 (I): CB 35.288 35.288 39.221 -3.933 RESID 52 (D): N 121.791 121.791 122.439 -0.648 RESID 52 (D): HA 4.623 4.623 4.693 -0.070 RESID 52 (D): CA 51.732 51.732 52.993 -1.261 RESID 52 (D): CB 42.461 42.461 44.024 -1.563 RESID 52 (D): H 7.168 7.168 8.060 -0.892 RESID 53 (I): N 119.537 119.537 118.485 1.052 RESID 53 (I): HA 4.135 4.135 4.506 -0.371 RESID 53 (I): CA 61.796 61.796 61.649 0.147 RESID 53 (I): CB 37.815 37.815 39.985 -2.170 RESID 53 (I): H 8.336 8.336 8.499 -0.163 RESID 54 (K): N 123.592 123.592 121.881 1.711 RESID 54 (K): HA 4.105 4.105 4.117 -0.012 RESID 54 (K): CA 59.972 59.972 60.051 -0.079 RESID 54 (K): CB 31.748 31.748 32.255 -0.507 RESID 54 (K): H 8.104 8.104 8.154 -0.050 RESID 55 (R): N 120.511 120.511 120.066 0.445 RESID 55 (R): HA 4.301 4.301 4.132 0.169 RESID 55 (R): CA 59.903 59.903 59.621 0.282 RESID 55 (R): CB 30.056 30.056 30.121 -0.065 RESID 55 (R): H 9.196 9.196 9.128 0.068 RESID 56 (W): N 120.681 120.681 122.639 -1.958 RESID 56 (W): HA 4.703 4.703 4.722 -0.019 RESID 56 (W): CA 59.406 59.406 60.247 -0.841 RESID 56 (W): CB 30.014 30.014 29.565 0.449 RESID 56 (W): H 8.899 8.899 9.329 -0.430 RESID 57 (R): N 122.115 122.115 119.541 2.574 RESID 57 (R): HA 4.407 4.407 3.874 0.533 RESID 57 (R): CA 60.027 60.027 59.386 0.641 RESID 57 (R): CB 29.786 29.786 29.990 -0.204 RESID 57 (R): H 9.210 9.210 8.132 1.078 RESID 58 (R): N 120.918 120.918 119.874 1.044 RESID 58 (R): CA 59.845 59.845 58.970 0.875 RESID 58 (R): CB 29.729 29.729 29.635 0.094 RESID 58 (R): H 7.640 7.640 7.940 -0.300 RESID 59 (V): HA 3.764 3.764 3.833 -0.069 RESID 59 (V): CA 66.000 66.000 66.093 -0.093 RESID 59 (V): CB 30.832 30.832 31.548 -0.716 RESID 59 (V): H 7.916 7.916 8.249 -0.333 RESID 60 (G): N 106.856 106.856 107.417 -0.561 RESID 60 (G): CA 46.081 46.081 47.038 -0.957 RESID 60 (G): H 7.623 7.623 8.184 -0.561 RESID 61 (D): N 123.308 123.308 122.258 1.050 RESID 61 (D): HA 4.225 4.225 4.487 -0.262 RESID 61 (D): CA 56.800 56.800 56.888 -0.088 RESID 61 (D): CB 39.484 39.484 40.685 -1.201 RESID 61 (D): H 8.203 8.203 7.998 0.205 RESID 62 (C): N 120.841 120.841 118.630 2.211 RESID 62 (C): HA 4.238 4.238 4.079 0.159 RESID 62 (C): CA 62.950 62.950 64.444 -1.494 RESID 62 (C): CB 26.503 26.503 27.199 -0.696 RESID 62 (C): H 7.795 7.795 7.665 0.130 RESID 63 (F): N 119.763 119.763 120.335 -0.572 RESID 63 (F): HA 4.278 4.278 4.223 0.055 RESID 63 (F): CA 58.657 58.657 61.617 -2.960 RESID 63 (F): CB 36.990 36.990 39.320 -2.330 RESID 63 (F): H 8.647 8.647 8.007 0.640 RESID 64 (Q): N 118.578 118.578 119.474 -0.896 RESID 64 (Q): HA 4.308 4.308 4.118 0.190 RESID 64 (Q): CA 59.333 59.333 58.989 0.344 RESID 64 (Q): CB 28.579 28.579 28.428 0.151 RESID 64 (Q): H 8.261 8.261 8.499 -0.238 RESID 65 (D): N 119.534 119.534 121.680 -2.146 RESID 65 (D): HA 4.484 4.484 4.303 0.181 RESID 65 (D): CA 57.329 57.329 57.123 0.206 RESID 65 (D): CB 39.671 39.671 40.867 -1.196 RESID 65 (D): H 8.338 8.338 8.369 -0.031 RESID 66 (Y): N 123.600 123.600 121.948 1.652 RESID 66 (Y): HA 4.502 4.502 3.760 0.742 RESID 66 (Y): CA 61.231 61.231 61.830 -0.599 RESID 66 (Y): CB 38.433 38.433 38.192 0.241 RESID 66 (Y): H 7.804 7.804 8.224 -0.420 RESID 67 (Y): N 122.825 122.825 117.916 4.909 RESID 67 (Y): HA 3.997 3.997 4.002 -0.005 RESID 67 (Y): CA 61.903 61.903 61.471 0.432 RESID 67 (Y): CB 38.946 38.946 38.480 0.466 RESID 67 (Y): H 9.100 9.100 8.090 1.010 RESID 68 (N): N 118.826 118.826 117.060 1.766 RESID 68 (N): HA 4.283 4.283 4.275 0.008 RESID 68 (N): CA 55.432 55.432 55.807 -0.375 RESID 68 (N): CB 37.876 37.876 37.837 0.039 RESID 68 (N): H 8.853 8.853 8.557 0.296 RESID 69 (T): N 114.242 114.242 115.216 -0.974 RESID 69 (T): HA 3.837 3.837 3.981 -0.144 RESID 69 (T): CA 65.328 65.328 64.994 0.334 RESID 69 (T): CB 69.249 69.249 68.360 0.889 RESID 69 (T): H 7.847 7.847 7.953 -0.106 RESID 70 (F): N 117.970 117.970 118.637 -0.667 RESID 70 (F): HA 4.564 4.564 4.325 0.239 RESID 70 (F): CA 58.242 58.242 57.901 0.341 RESID 70 (F): CB 41.074 41.074 38.304 2.770 RESID 70 (F): H 8.489 8.489 7.115 1.374 RESID 71 (G): N 109.516 109.516 108.005 1.511 RESID 71 (G): CA 45.032 45.032 44.808 0.224 RESID 71 (G): H 7.968 7.968 7.439 0.529 RESID 72 (P): HA 4.711 4.711 4.403 0.308 RESID 72 (P): CA 63.297 63.297 62.163 1.134 RESID 72 (P): CB 31.744 31.744 31.270 0.474 RESID 73 (E): N 117.720 117.720 126.762 -9.042 RESID 73 (E): HA 3.899 3.899 4.039 -0.140 RESID 73 (E): CA 58.736 58.736 58.667 0.069 RESID 73 (E): CB 28.863 28.863 29.576 -0.713 RESID 73 (E): H 8.586 8.586 8.481 0.105 RESID 74 (K): N 116.974 116.974 118.883 -1.909 RESID 74 (K): HA 4.389 4.389 4.418 -0.029 RESID 74 (K): CA 55.185 55.185 54.666 0.519 RESID 74 (K): CB 34.087 34.087 31.108 2.979 RESID 74 (K): H 7.505 7.505 8.098 -0.593 RESID 75 (V): N 117.309 117.309 124.154 -6.845 RESID 75 (V): HA 4.313 4.313 4.205 0.108 RESID 75 (V): CA 62.045 62.045 60.196 1.849 RESID 75 (V): CB 31.984 31.984 32.157 -0.174 RESID 75 (V): H 7.402 7.402 7.455 -0.053 RESID 76 (P): HA 4.562 4.562 4.558 0.004 RESID 76 (P): CA 61.687 61.687 63.002 -1.315 RESID 76 (P): CB 31.731 31.731 32.728 -0.997 RESID 77 (V): N 120.870 120.870 121.910 -1.040 RESID 77 (V): HA 3.828 3.828 4.178 -0.350 RESID 77 (V): CA 65.838 65.838 64.480 1.358 RESID 77 (V): CB 31.387 31.387 32.064 -0.677 RESID 77 (V): H 8.473 8.473 8.826 -0.353 RESID 78 (I): HA 3.852 3.852 3.873 -0.021 RESID 78 (I): CA 61.125 61.125 64.087 -2.962 RESID 78 (I): CB 37.135 37.135 37.069 0.066 RESID 78 (I): H 8.388 8.388 8.012 0.376 RESID 79 (A): N 123.960 123.960 123.537 0.423 RESID 79 (A): HA 3.890 3.890 4.133 -0.243 RESID 79 (A): CA 54.889 54.889 54.694 0.195 RESID 79 (A): CB 17.623 17.623 18.263 -0.640 RESID 79 (A): H 7.953 7.953 8.190 -0.237 RESID 80 (F): N 114.330 114.330 115.671 -1.341 RESID 80 (F): HA 4.431 4.431 4.637 -0.206 RESID 80 (F): CA 61.312 61.312 60.094 1.218 RESID 80 (F): CB 37.656 37.656 38.993 -1.337 RESID 80 (F): H 7.499 7.499 8.410 -0.911 RESID 81 (S): N 115.971 115.971 113.126 2.845 RESID 81 (S): HA 4.206 4.206 4.477 -0.271 RESID 81 (S): CA 58.432 58.432 59.426 -0.994 RESID 81 (S): CB 63.575 63.575 63.380 0.195 RESID 81 (S): H 8.225 8.225 7.945 0.280 RESID 82 (Y): N 121.997 121.997 121.832 0.165 RESID 82 (Y): HA 4.447 4.447 4.531 -0.084 RESID 82 (Y): CA 55.885 55.885 57.555 -1.670 RESID 82 (Y): CB 37.838 37.838 37.668 0.170 RESID 82 (Y): H 8.378 8.378 7.590 0.788 RESID 83 (W): N 120.268 120.268 122.455 -2.187 RESID 83 (W): CA 57.393 57.393 62.067 -4.674 RESID 83 (W): CB 28.894 28.894 29.413 -0.519 RESID 83 (W): H 8.546 8.546 9.127 -0.581 RESID 84 (N): HA 4.220 4.220 3.689 0.531 RESID 84 (N): CA 56.629 56.629 55.949 0.680 RESID 84 (N): CB 39.065 39.065 37.847 1.218 RESID 85 (L): HA 4.046 4.046 4.239 -0.193 RESID 85 (L): CA 58.142 58.142 56.769 1.373 RESID 85 (L): CB 41.692 41.692 42.054 -0.362 RESID 86 (I): N 117.000 117.000 120.206 -3.206 RESID 86 (I): HA 3.446 3.446 3.428 0.018 RESID 86 (I): CA 61.283 61.283 63.742 -2.459 RESID 86 (I): CB 34.412 34.412 36.174 -1.762 RESID 86 (I): H 7.882 7.882 7.572 0.310 RESID 87 (K): HA 3.226 3.226 3.840 -0.614 RESID 87 (K): CA 59.996 59.996 59.034 0.962 RESID 87 (K): CB 31.050 31.050 31.779 -0.729 RESID 88 (E): N 116.404 116.404 117.179 -0.775 RESID 88 (E): HA 3.847 3.847 4.141 -0.294 RESID 88 (E): CA 58.911 58.911 58.090 0.820 RESID 88 (E): CB 28.969 28.969 29.694 -0.725 RESID 88 (E): H 7.689 7.689 7.416 0.273 RESID 89 (L): N 118.193 118.193 122.152 -3.959 RESID 89 (L): HA 3.889 3.889 4.077 -0.188 RESID 89 (L): CA 57.963 57.963 57.092 0.872 RESID 89 (L): CB 41.300 41.300 41.968 -0.668 RESID 89 (L): H 7.415 7.415 7.860 -0.445 RESID 90 (I): N 115.471 115.471 120.742 -5.271 RESID 90 (I): HA 3.418 3.418 3.626 -0.208 RESID 90 (I): CA 64.908 64.908 64.165 0.743 RESID 90 (I): CB 37.594 37.594 37.577 0.017 RESID 90 (I): H 7.718 7.718 7.659 0.059 RESID 91 (D): HA 3.720 3.720 4.349 -0.629 RESID 91 (D): CA 57.664 57.664 57.272 0.392 RESID 91 (D): CB 40.532 40.532 40.708 -0.176 RESID 92 (K): N 119.253 119.253 118.128 1.125 RESID 92 (K): CA 58.897 58.897 57.852 1.045 RESID 92 (K): CB 31.988 31.988 32.249 -0.261 RESID 92 (K): H 7.869 7.869 7.841 0.028 RESID 93 (K): HA 4.531 4.531 4.056 0.475 RESID 93 (K): CA 55.258 55.258 58.638 -3.380 RESID 93 (K): CB 32.169 32.169 32.175 -0.006 RESID 94 (E): N 116.729 116.729 121.109 -4.380 RESID 94 (E): HA 4.133 4.133 4.109 0.024 RESID 94 (E): CA 59.319 59.319 59.223 0.096 RESID 94 (E): CB 27.375 27.375 29.108 -1.733 RESID 94 (E): H 8.393 8.393 7.630 0.763 RESID 95 (V): N 121.696 121.696 117.650 4.046 RESID 95 (V): HA 4.482 4.482 3.834 0.648 RESID 95 (V): CA 66.721 66.721 63.548 3.173 RESID 95 (V): CB 33.894 33.894 32.434 1.460 RESID 95 (V): H 7.923 7.923 7.622 0.301 RESID 97 (P): HA 4.358 4.358 4.584 -0.226 RESID 97 (P): CA 62.607 62.607 62.506 0.101 RESID 97 (P): CB 31.874 31.874 33.049 -1.175 RESID 98 (Q): N 117.731 117.731 118.566 -0.835 RESID 98 (Q): HA 3.925 3.925 4.069 -0.144 RESID 98 (Q): CA 58.608 58.608 58.084 0.524 RESID 98 (Q): CB 28.521 28.521 28.158 0.363 RESID 98 (Q): H 8.359 8.359 8.302 0.057 RESID 99 (V): N 121.326 121.326 118.333 2.993 RESID 99 (V): HA 3.420 3.420 3.760 -0.340 RESID 99 (V): CA 66.404 66.404 65.999 0.405 RESID 99 (V): CB 31.619 31.619 31.470 0.149 RESID 99 (V): H 7.901 7.901 8.276 -0.375 RESID 100 (M): N 120.447 120.447 116.141 4.306 RESID 100 (M): HA 3.812 3.812 4.341 -0.529 RESID 100 (M): CA 59.297 59.297 58.135 1.162 RESID 100 (M): CB 32.099 32.099 33.186 -1.087 RESID 100 (M): H 7.509 7.509 7.516 -0.007 RESID 101 (A): N 119.458 119.458 121.403 -1.945 RESID 101 (A): HA 4.210 4.210 4.258 -0.048 RESID 101 (A): CA 54.752 54.752 54.192 0.560 RESID 101 (A): CB 17.521 17.521 18.452 -0.931 RESID 101 (A): H 7.889 7.889 7.789 0.100 RESID 102 (A): N 119.627 119.627 121.304 -1.677 RESID 102 (A): HA 3.993 3.993 4.180 -0.187 RESID 102 (A): CA 54.888 54.888 54.196 0.692 RESID 102 (A): CB 17.344 17.344 18.485 -1.141 RESID 102 (A): H 7.563 7.563 8.327 -0.764 RESID 103 (V): N 122.690 122.690 118.622 4.068 RESID 103 (V): HA 4.073 4.073 3.896 0.177 RESID 103 (V): CA 61.685 61.685 65.931 -4.246 RESID 103 (V): CB 33.222 33.222 30.992 2.230 RESID 103 (V): H 8.828 8.828 7.987 0.841 RESID 104 (A): N 128.041 128.041 119.325 8.716 RESID 104 (A): HA 4.269 4.269 4.149 0.120 RESID 104 (A): CA 52.141 52.141 54.681 -2.540 RESID 104 (A): CB 18.940 18.940 18.404 0.536 RESID 104 (A): H 8.367 8.367 7.571 0.796 RESID 105 (Q): N 120.265 120.265 116.450 3.815 RESID 105 (Q): CA 56.931 56.931 57.458 -0.527 RESID 105 (Q): CB 29.020 29.020 29.770 -0.750 RESID 105 (Q): H 8.356 8.356 8.106 0.250 RESID 106 (T): HA 4.320 4.320 4.449 -0.129 RESID 106 (T): CA 61.346 61.346 63.619 -2.273 RESID 106 (T): CB 69.293 69.293 69.579 -0.286 RESID 107 (E): N 122.706 122.706 120.287 2.419 RESID 107 (E): HA 4.182 4.182 4.188 -0.006 RESID 107 (E): CA 56.576 56.576 58.303 -1.727 RESID 107 (E): CB 29.936 29.936 30.591 -0.655 RESID 107 (E): H 8.404 8.404 7.649 0.755 RESID 108 (E): N 122.034 122.034 115.261 6.773 RESID 108 (E): HA 4.161 4.161 4.087 0.074 RESID 108 (E): CA 56.649 56.649 57.158 -0.509 RESID 108 (E): CB 29.676 29.676 29.527 0.149 RESID 108 (E): H 7.341 7.341 8.081 -0.740 RESID 109 (I): N 122.151 122.151 116.368 5.783 RESID 109 (I): HA 4.047 4.047 4.206 -0.159 RESID 109 (I): CA 61.565 61.565 63.420 -1.855 RESID 109 (I): CB 38.104 38.104 38.377 -0.273 RESID 109 (I): H 8.058 8.058 8.758 -0.700 RESID 110 (L): N 122.427 122.427 119.902 2.525 RESID 110 (L): HA 4.276 4.276 4.114 0.162 RESID 110 (L): CA 55.151 55.151 55.672 -0.521 RESID 110 (L): CB 32.255 32.255 40.682 -8.427 RESID 110 (L): H 8.194 8.194 8.000 0.194 RESID 111 (K): HA 4.247 4.247 4.026 0.221 RESID 111 (K): CA 56.137 56.137 58.543 -2.406 RESID 111 (K): CB 32.569 32.569 32.140 0.429 RESID 112 (S): N 116.453 116.453 110.651 5.802 RESID 112 (S): HA 4.175 4.175 4.061 0.114 RESID 112 (S): CA 58.311 58.311 60.688 -2.377 RESID 112 (S): CB 63.441 63.441 62.448 0.993 RESID 112 (S): H 8.204 8.204 8.324 -0.120 RESID 113 (N): N 119.747 119.747 117.019 2.728 RESID 113 (N): HA 4.644 4.644 4.858 -0.214 RESID 113 (N): CA 53.645 53.645 52.334 1.311 RESID 113 (N): CB 38.646 38.646 39.424 -0.778 RESID 113 (N): H 7.944 7.944 7.755 0.189 RESID 114 (S): N 115.433 115.433 113.999 1.434 RESID 114 (S): HA 4.336 4.336 4.544 -0.208 RESID 114 (S): CA 58.711 58.711 59.086 -0.375 RESID 114 (S): CB 63.308 63.308 61.977 1.331 RESID 114 (S): H 7.962 7.962 8.607 -0.645 RESID 115 (Q): N 121.682 121.682 119.703 1.979 RESID 115 (Q): HA 4.274 4.274 4.570 -0.296 RESID 115 (Q): CA 56.193 56.193 54.760 1.433 RESID 115 (Q): CB 28.807 28.807 32.253 -3.446 RESID 115 (Q): H 8.207 8.207 8.113 0.094 RESID 116 (T): N 114.715 114.715 108.521 6.194 RESID 116 (T): HA 4.225 4.225 4.843 -0.618 RESID 116 (T): CA 62.109 62.109 59.768 2.341 RESID 116 (T): CB 69.336 69.336 72.342 -3.006 RESID 116 (T): H 8.062 8.062 7.556 0.506 RESID 117 (D): N 122.602 122.602 123.496 -0.894 RESID 117 (D): HA 4.568 4.568 4.154 0.414 RESID 117 (D): CA 54.204 54.204 56.864 -2.660 RESID 117 (D): CB 40.665 40.665 40.777 -0.112 RESID 117 (D): H 8.065 8.065 8.688 -0.623 RESID 118 (L): N 122.140 122.140 117.360 4.780 RESID 118 (L): HA 4.155 4.155 3.693 0.462 RESID 118 (L): CA 55.423 55.423 55.735 -0.312 RESID 118 (L): CB 41.873 41.873 41.764 0.109 RESID 118 (L): H 8.085 8.085 7.868 0.217 RESID 119 (E): N 119.672 119.672 114.247 5.425 RESID 119 (E): HA 4.068 4.068 3.702 0.366 RESID 119 (E): CA 56.565 56.565 57.735 -1.170 RESID 119 (E): CB 29.572 29.572 28.410 1.162 RESID 119 (E): H 8.143 8.143 7.540 0.603 RESID 120 (H): N 118.301 118.301 118.071 0.230 RESID 120 (H): CA 55.883 55.883 54.787 1.096 RESID 120 (H): CB 29.270 29.270 30.038 -0.768 RESID 120 (H): H 8.107 8.107 7.082 1.025 RESID 121 (H): HA 4.008 4.008 4.657 -0.649 RESID 121 (H): CA 55.166 55.166 55.617 -0.451 RESID 121 (H): CB 28.759 28.759 28.148 0.611 RESID 122 (H): N 122.407 122.407 119.753 2.654 RESID 122 (H): HA 4.218 4.218 4.639 -0.421 RESID 122 (H): CA 56.081 56.081 53.744 2.337 RESID 122 (H): CB 29.371 29.371 31.864 -2.493 RESID 122 (H): H 8.489 8.489 8.518 -0.029 RESID 123 (H): N 122.868 122.868 119.626 3.242 RESID 123 (H): HA 4.387 4.387 4.091 0.296 RESID 123 (H): CA 56.310 56.310 57.130 -0.820 RESID 123 (H): CB 29.502 29.502 28.759 0.743 RESID 123 (H): H 8.596 8.596 8.490 0.106 RESID 124 (H): N 123.734 123.734 124.542 -0.808 RESID 124 (H): HA 4.557 4.557 4.861 -0.304 RESID 124 (H): CA 55.385 55.385 53.977 1.407 RESID 124 (H): CB 29.358 29.358 28.284 1.074 RESID 124 (H): H 8.255 8.255 7.642 0.613 N HA C CA CB H RESID 4 (E): -0.258 0.552 ----- 0.151 -0.282 -1.339 RESID 5 (L): -7.199 -0.368 ----- -0.305 -1.163 0.575 RESID 6 (S): -3.431 -0.001 ----- -1.367 0.926 0.314 RESID 7 (Q): -5.442 -0.162 ----- -0.125 0.357 0.911 RESID 8 (H): ----- -0.465 ----- -0.898 -0.899 ----- RESID 9 (E): 1.049 -0.186 ----- 0.945 -0.569 -0.737 RESID 10 (R): -1.276 -0.002 ----- -1.323 -1.236 0.989 RESID 11 (Y): 2.157 -0.100 ----- -0.536 -0.352 -1.311 RESID 12 (V): -0.425 -0.631 ----- -0.032 -0.709 0.059 RESID 13 (E): -0.364 0.126 ----- -0.093 -0.179 0.296 RESID 14 (Q): -0.425 -0.389 ----- 1.131 1.417 -0.665 RESID 15 (L): 1.453 -0.124 ----- 1.066 -0.418 -0.137 RESID 16 (K): ----- -0.139 ----- -0.129 -0.167 ----- RESID 17 (Q): -0.775 -0.167 ----- -0.219 -0.654 -0.254 RESID 18 (A): -2.878 -0.345 ----- 0.043 -1.183 0.252 RESID 19 (L): -1.538 -0.275 ----- 0.545 -1.058 -0.333 RESID 20 (K): -3.646 -0.064 ----- -0.136 -1.954 0.237 RESID 21 (T): 4.804 -0.140 ----- 0.231 0.244 -0.521 RESID 22 (R): -2.633 -0.110 ----- -1.459 -1.410 -0.182 RESID 23 (G): 0.750 ----- ----- 0.444 ----- 0.293 RESID 24 (V): 0.299 -0.195 ----- -0.446 0.026 -0.192 RESID 25 (K): 9.763 0.417 ----- -1.447 0.117 0.876 RESID 26 (V): 0.153 -0.157 ----- -0.506 0.412 -1.109 RESID 27 (K): 1.277 -0.098 ----- 0.525 -2.508 0.562 RESID 28 (Y): ----- -0.548 ----- -2.181 1.930 ----- RESID 29 (A): -7.854 -0.551 ----- -0.453 -1.248 -0.493 RESID 30 (D): -0.502 -0.103 ----- 0.417 -0.321 -1.650 RESID 31 (L): 2.594 -0.764 ----- -0.385 -1.803 -0.219 RESID 32 (L): 4.249 -0.532 ----- 0.004 -1.506 0.952 RESID 33 (K): -2.581 -0.031 ----- -0.417 -0.160 -0.302 RESID 34 (F): -3.504 ----- ----- -5.217 2.090 -0.625 RESID 35 (F): ----- -0.311 ----- -0.395 -2.259 ----- RESID 36 (D): 0.036 -0.381 ----- -0.760 -1.471 -0.433 RESID 37 (F): 0.957 -0.151 ----- -1.564 1.004 -0.691 RESID 38 (V): -0.466 -0.306 ----- 0.682 -0.610 0.372 RESID 39 (K): ----- -0.377 ----- -0.096 -0.187 ----- RESID 40 (D): ----- 0.048 ----- 0.418 -0.972 ----- RESID 41 (I): 10.030 -0.220 ----- -0.294 -0.746 1.099 RESID 42 (C): -1.293 ----- ----- -0.452 0.306 -0.565 RESID 43 (P): ----- 0.271 ----- 0.290 -0.422 ----- RESID 44 (W): -1.566 -0.113 ----- -1.209 -1.718 -1.102 RESID 45 (F): 6.489 -0.955 ----- 7.878 -3.680 -0.472 RESID 46 (P): ----- -0.373 ----- 0.734 -1.401 ----- RESID 47 (Q): -3.980 -0.224 ----- 0.315 0.736 -1.872 RESID 48 (E): -1.688 -0.168 ----- 1.482 -1.093 -0.463 RESID 49 (G): -3.373 ----- ----- 1.545 ----- -0.719 RESID 50 (T): 1.233 -0.193 ----- 1.434 0.045 0.096 RESID 51 (I): ----- -0.034 ----- -1.662 -3.933 ----- RESID 52 (D): -0.648 -0.070 ----- -1.261 -1.563 -0.892 RESID 53 (I): 1.052 -0.371 ----- 0.147 -2.170 -0.163 RESID 54 (K): 1.711 -0.012 ----- -0.079 -0.507 -0.050 RESID 55 (R): 0.445 0.169 ----- 0.282 -0.065 0.068 RESID 56 (W): -1.958 -0.019 ----- -0.841 0.449 -0.430 RESID 57 (R): 2.574 0.533 ----- 0.641 -0.204 1.078 RESID 58 (R): 1.044 ----- ----- 0.875 0.094 -0.300 RESID 59 (V): ----- -0.069 ----- -0.093 -0.716 -0.333 RESID 60 (G): -0.561 ----- ----- -0.957 ----- -0.561 RESID 61 (D): 1.050 -0.262 ----- -0.088 -1.201 0.205 RESID 62 (C): 2.211 0.159 ----- -1.494 -0.696 0.130 RESID 63 (F): -0.572 0.055 ----- -2.960 -2.330 0.640 RESID 64 (Q): -0.896 0.190 ----- 0.344 0.151 -0.238 RESID 65 (D): -2.146 0.181 ----- 0.206 -1.196 -0.031 RESID 66 (Y): 1.652 0.742 ----- -0.599 0.241 -0.420 RESID 67 (Y): 4.909 -0.005 ----- 0.432 0.466 1.010 RESID 68 (N): 1.766 0.008 ----- -0.375 0.039 0.296 RESID 69 (T): -0.974 -0.144 ----- 0.334 0.889 -0.106 RESID 70 (F): -0.667 0.239 ----- 0.341 2.770 1.374 RESID 71 (G): 1.511 ----- ----- 0.224 ----- 0.529 RESID 72 (P): ----- 0.308 ----- 1.134 0.474 ----- RESID 73 (E): -9.042 -0.140 ----- 0.069 -0.713 0.105 RESID 74 (K): -1.909 -0.029 ----- 0.519 2.979 -0.593 RESID 75 (V): -6.845 0.108 ----- 1.849 -0.174 -0.053 RESID 76 (P): ----- 0.004 ----- -1.315 -0.997 ----- RESID 77 (V): -1.040 -0.350 ----- 1.358 -0.677 -0.353 RESID 78 (I): ----- -0.021 ----- -2.962 0.066 0.376 RESID 79 (A): 0.423 -0.243 ----- 0.195 -0.640 -0.237 RESID 80 (F): -1.341 -0.206 ----- 1.218 -1.337 -0.911 RESID 81 (S): 2.845 -0.271 ----- -0.994 0.195 0.280 RESID 82 (Y): 0.165 -0.084 ----- -1.670 0.170 0.788 RESID 83 (W): -2.187 ----- ----- -4.674 -0.519 -0.581 RESID 84 (N): ----- 0.531 ----- 0.680 1.218 ----- RESID 85 (L): ----- -0.193 ----- 1.373 -0.362 ----- RESID 86 (I): -3.206 0.018 ----- -2.459 -1.762 0.310 RESID 87 (K): ----- -0.614 ----- 0.962 -0.729 ----- RESID 88 (E): -0.775 -0.294 ----- 0.820 -0.725 0.273 RESID 89 (L): -3.959 -0.188 ----- 0.872 -0.668 -0.445 RESID 90 (I): -5.271 -0.208 ----- 0.743 0.017 0.059 RESID 91 (D): ----- -0.629 ----- 0.392 -0.176 ----- RESID 92 (K): 1.125 ----- ----- 1.045 -0.261 0.028 RESID 93 (K): ----- 0.475 ----- -3.380 -0.006 ----- RESID 94 (E): -4.380 0.024 ----- 0.096 -1.733 0.763 RESID 95 (V): 4.046 0.648 ----- 3.173 1.460 0.301 RESID 97 (P): ----- -0.226 ----- 0.101 -1.175 ----- RESID 98 (Q): -0.835 -0.144 ----- 0.524 0.363 0.057 RESID 99 (V): 2.993 -0.340 ----- 0.405 0.149 -0.375 RESID 100 (M): 4.306 -0.529 ----- 1.162 -1.087 -0.007 RESID 101 (A): -1.945 -0.048 ----- 0.560 -0.931 0.100 RESID 102 (A): -1.677 -0.187 ----- 0.692 -1.141 -0.764 RESID 103 (V): 4.068 0.177 ----- -4.246 2.230 0.841 RESID 104 (A): 8.716 0.120 ----- -2.540 0.536 0.796 RESID 105 (Q): 3.815 ----- ----- -0.527 -0.750 0.250 RESID 106 (T): ----- -0.129 ----- -2.273 -0.286 ----- RESID 107 (E): 2.419 -0.006 ----- -1.727 -0.655 0.755 RESID 108 (E): 6.773 0.074 ----- -0.509 0.149 -0.740 RESID 109 (I): 5.783 -0.159 ----- -1.855 -0.273 -0.700 RESID 110 (L): 2.525 0.162 ----- -0.521 -8.427 0.194 RESID 111 (K): ----- 0.221 ----- -2.406 0.429 ----- RESID 112 (S): 5.802 0.114 ----- -2.377 0.993 -0.120 RESID 113 (N): 2.728 -0.214 ----- 1.311 -0.778 0.189 RESID 114 (S): 1.434 -0.208 ----- -0.375 1.331 -0.645 RESID 115 (Q): 1.979 -0.296 ----- 1.433 -3.446 0.094 RESID 116 (T): 6.194 -0.618 ----- 2.341 -3.006 0.506 RESID 117 (D): -0.894 0.414 ----- -2.660 -0.112 -0.623 RESID 118 (L): 4.780 0.462 ----- -0.312 0.109 0.217 RESID 119 (E): 5.425 0.366 ----- -1.170 1.162 0.603 RESID 120 (H): 0.230 ----- ----- 1.096 -0.768 1.025 RESID 121 (H): ----- -0.649 ----- -0.451 0.611 ----- RESID 122 (H): 2.654 -0.421 ----- 2.337 -2.493 -0.029 RESID 123 (H): 3.242 0.296 ----- -0.820 0.743 0.106 RESID 124 (H): -0.808 -0.304 ----- 1.407 1.074 0.613 DATA CS_STAT_INFO N RMS: 3.532 ppm Count: 99 Average Difference: -0.421 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 114 Average Difference: 0.096 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.579 ppm Count: 121 Average Difference: 0.158 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 117 Average Difference: 0.467 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 101 Average Difference: 0.035 +/- 0.630 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.725 1.635 RESID 3 (Q): HA 3.888 3.888 4.286 -0.398 RESID 3 (Q): CA 58.742 58.742 57.213 1.529 RESID 3 (Q): CB 28.383 28.383 28.811 -0.428 RESID 3 (Q): H 9.398 9.398 8.566 0.832 RESID 4 (E): N 119.689 119.689 120.024 -0.335 RESID 4 (E): HA 4.674 4.674 4.104 0.570 RESID 4 (E): CA 57.807 57.807 58.362 -0.555 RESID 4 (E): CB 28.700 28.700 29.013 -0.313 RESID 4 (E): H 7.464 7.464 8.818 -1.354 RESID 5 (L): N 114.872 114.872 122.156 -7.284 RESID 5 (L): HA 3.701 3.701 4.034 -0.333 RESID 5 (L): CA 57.738 57.738 58.052 -0.314 RESID 5 (L): CB 40.815 40.815 41.937 -1.122 RESID 5 (L): H 8.206 8.206 7.505 0.701 RESID 6 (S): N 109.762 109.762 112.967 -3.205 RESID 6 (S): HA 4.092 4.092 4.069 0.023 RESID 6 (S): CA 60.415 60.415 61.800 -1.385 RESID 6 (S): CB 63.391 63.391 62.526 0.865 RESID 6 (S): H 8.253 8.253 8.133 0.120 RESID 7 (Q): N 117.498 117.498 122.619 -5.121 RESID 7 (Q): HA 3.955 3.955 4.084 -0.129 RESID 7 (Q): CA 58.425 58.425 58.522 -0.097 RESID 7 (Q): CB 28.739 28.739 28.473 0.267 RESID 7 (Q): H 8.673 8.673 7.854 0.819 RESID 8 (H): HA 3.797 3.797 4.251 -0.454 RESID 8 (H): CA 59.055 59.055 59.678 -0.623 RESID 8 (H): CB 29.109 29.109 29.764 -0.655 RESID 9 (E): N 120.354 120.354 119.643 0.711 RESID 9 (E): HA 3.959 3.959 3.468 0.491 RESID 9 (E): CA 60.258 60.258 58.862 1.396 RESID 9 (E): CB 29.227 29.227 29.496 -0.269 RESID 9 (E): H 7.690 7.690 8.300 -0.610 RESID 10 (R): N 118.753 118.753 119.726 -0.973 RESID 10 (R): HA 4.099 4.099 4.025 0.074 RESID 10 (R): CA 58.221 58.221 59.446 -1.225 RESID 10 (R): CB 29.095 29.095 30.230 -1.135 RESID 10 (R): H 8.928 8.928 7.739 1.189 RESID 11 (Y): N 121.288 121.288 119.232 2.056 RESID 11 (Y): HA 4.189 4.189 4.264 -0.075 RESID 11 (Y): CA 61.236 61.236 61.558 -0.322 RESID 11 (Y): CB 37.861 37.861 38.300 -0.439 RESID 11 (Y): H 7.562 7.562 8.732 -1.170 RESID 12 (V): N 119.304 119.304 119.394 -0.090 RESID 12 (V): HA 3.083 3.083 3.597 -0.514 RESID 12 (V): CA 66.835 66.835 66.650 0.186 RESID 12 (V): CB 31.099 31.099 31.562 -0.463 RESID 12 (V): H 8.075 8.075 8.246 -0.171 RESID 13 (E): N 119.685 119.685 119.941 -0.256 RESID 13 (E): HA 4.155 4.155 4.013 0.142 RESID 13 (E): CA 59.425 59.425 59.212 0.213 RESID 13 (E): CB 29.188 29.188 29.193 -0.005 RESID 13 (E): H 8.278 8.278 7.646 0.632 RESID 14 (Q): N 119.682 119.682 120.356 -0.674 RESID 14 (Q): HA 3.656 3.656 4.021 -0.365 RESID 14 (Q): CA 59.969 59.969 58.673 1.296 RESID 14 (Q): CB 29.673 29.673 28.152 1.521 RESID 14 (Q): H 7.653 7.653 8.025 -0.372 RESID 15 (L): N 121.000 121.000 119.684 1.316 RESID 15 (L): HA 3.921 3.921 3.979 -0.058 RESID 15 (L): CA 58.455 58.455 57.891 0.564 RESID 15 (L): CB 40.760 40.760 41.290 -0.530 RESID 15 (L): H 8.402 8.402 8.496 -0.094 RESID 16 (K): HA 3.696 3.696 3.838 -0.142 RESID 16 (K): CA 60.258 60.258 60.253 0.005 RESID 16 (K): CB 32.135 32.135 32.282 -0.147 RESID 17 (Q): N 117.558 117.558 118.455 -0.897 RESID 17 (Q): HA 3.887 3.887 4.029 -0.142 RESID 17 (Q): CA 58.442 58.442 58.715 -0.273 RESID 17 (Q): CB 28.045 28.045 28.672 -0.628 RESID 17 (Q): H 7.849 7.849 8.181 -0.332 RESID 18 (A): N 120.288 120.288 123.167 -2.879 RESID 18 (A): HA 3.788 3.788 4.134 -0.346 RESID 18 (A): CA 54.893 54.893 54.896 -0.003 RESID 18 (A): CB 17.396 17.396 18.596 -1.200 RESID 18 (A): H 8.504 8.504 8.364 0.140 RESID 19 (L): N 116.974 116.974 118.218 -1.244 RESID 19 (L): HA 3.759 3.759 3.993 -0.234 RESID 19 (L): CA 57.552 57.552 57.038 0.514 RESID 19 (L): CB 40.693 40.693 41.653 -0.960 RESID 19 (L): H 8.143 8.143 8.430 -0.287 RESID 20 (K): N 117.776 117.776 120.691 -2.915 RESID 20 (K): HA 3.955 3.955 4.015 -0.060 RESID 20 (K): CA 59.544 59.544 60.042 -0.498 RESID 20 (K): CB 30.486 30.486 32.385 -1.899 RESID 20 (K): H 8.340 8.340 8.186 0.154 RESID 21 (T): N 116.373 116.373 111.548 4.825 RESID 21 (T): HA 4.107 4.107 4.198 -0.091 RESID 21 (T): CA 64.611 64.611 64.562 0.049 RESID 21 (T): CB 68.811 68.811 68.401 0.410 RESID 21 (T): H 7.302 7.302 7.869 -0.567 RESID 22 (R): N 118.647 118.647 119.776 -1.129 RESID 22 (R): HA 4.362 4.362 4.472 -0.110 RESID 22 (R): CA 54.065 54.065 55.733 -1.668 RESID 22 (R): CB 29.528 29.528 31.100 -1.572 RESID 22 (R): H 7.290 7.290 7.563 -0.273 RESID 23 (G): N 108.637 108.637 108.972 -0.335 RESID 23 (G): CA 46.112 46.112 45.578 0.534 RESID 23 (G): H 7.881 7.881 7.712 0.169 RESID 24 (V): N 117.390 117.390 121.266 -3.876 RESID 24 (V): HA 4.014 4.014 4.313 -0.299 RESID 24 (V): CA 61.668 61.668 60.663 1.005 RESID 24 (V): CB 32.372 32.372 29.701 2.671 RESID 24 (V): H 7.333 7.333 7.842 -0.509 RESID 25 (K): N 127.322 127.322 122.632 4.690 RESID 25 (K): HA 4.332 4.332 3.945 0.387 RESID 25 (K): CA 55.762 55.762 57.101 -1.339 RESID 25 (K): CB 31.761 31.761 31.690 0.071 RESID 25 (K): H 8.722 8.722 7.918 0.804 RESID 26 (V): N 120.568 120.568 119.322 1.246 RESID 26 (V): HA 4.078 4.078 4.234 -0.156 RESID 26 (V): CA 60.665 60.665 61.767 -1.102 RESID 26 (V): CB 33.647 33.647 33.161 0.486 RESID 26 (V): H 7.119 7.119 8.237 -1.118 RESID 27 (K): N 125.675 125.675 127.275 -1.600 RESID 27 (K): HA 4.326 4.326 4.362 -0.036 RESID 27 (K): CA 55.411 55.411 55.110 0.301 RESID 27 (K): CB 31.959 31.959 34.997 -3.038 RESID 27 (K): H 8.570 8.570 8.118 0.452 RESID 28 (Y): HA 4.017 4.017 4.434 -0.417 RESID 28 (Y): CA 56.412 56.412 58.866 -2.454 RESID 28 (Y): CB 40.840 40.840 38.814 2.026 RESID 29 (A): N 120.743 120.743 127.804 -7.061 RESID 29 (A): HA 3.668 3.668 4.134 -0.466 RESID 29 (A): CA 54.678 54.678 54.826 -0.148 RESID 29 (A): CB 18.000 18.000 18.313 -0.313 RESID 29 (A): H 8.323 8.323 8.822 -0.499 RESID 30 (D): N 117.202 117.202 118.119 -0.917 RESID 30 (D): HA 4.281 4.281 4.449 -0.168 RESID 30 (D): CA 56.553 56.553 56.457 0.096 RESID 30 (D): CB 39.807 39.807 39.948 -0.141 RESID 30 (D): H 6.872 6.872 8.801 -1.929 RESID 31 (L): N 122.273 122.273 119.756 2.517 RESID 31 (L): HA 3.546 3.546 4.468 -0.922 RESID 31 (L): CA 56.725 56.725 56.982 -0.257 RESID 31 (L): CB 40.658 40.658 42.256 -1.598 RESID 31 (L): H 7.433 7.433 7.684 -0.251 RESID 32 (L): N 123.376 123.376 119.342 4.034 RESID 32 (L): HA 3.615 3.615 4.209 -0.594 RESID 32 (L): CA 58.096 58.096 57.883 0.213 RESID 32 (L): CB 40.542 40.542 42.072 -1.530 RESID 32 (L): H 8.727 8.727 7.820 0.907 RESID 33 (K): N 118.078 118.078 120.133 -2.055 RESID 33 (K): HA 4.213 4.213 4.103 0.110 RESID 33 (K): CA 59.098 59.098 59.610 -0.512 RESID 33 (K): CB 31.890 31.890 32.203 -0.313 RESID 33 (K): H 7.149 7.149 7.879 -0.730 RESID 34 (F): N 117.398 117.398 120.840 -3.442 RESID 34 (F): CA 56.695 56.695 61.397 -4.702 RESID 34 (F): CB 41.219 41.219 39.044 2.175 RESID 34 (F): H 7.633 7.633 7.855 -0.222 RESID 35 (F): HA 3.793 3.793 3.931 -0.138 RESID 35 (F): CA 61.592 61.592 62.164 -0.572 RESID 35 (F): CB 37.014 37.014 39.227 -2.213 RESID 36 (D): N 120.136 120.136 119.138 0.998 RESID 36 (D): HA 4.096 4.096 4.580 -0.484 RESID 36 (D): CA 56.941 56.941 57.763 -0.822 RESID 36 (D): CB 39.104 39.104 40.558 -1.454 RESID 36 (D): H 8.330 8.330 8.914 -0.584 RESID 37 (F): N 121.883 121.883 120.445 1.438 RESID 37 (F): HA 4.258 4.258 4.313 -0.055 RESID 37 (F): CA 59.698 59.698 61.281 -1.583 RESID 37 (F): CB 40.185 40.185 39.164 1.021 RESID 37 (F): H 7.794 7.794 7.857 -0.063 RESID 38 (V): N 118.525 118.525 119.104 -0.579 RESID 38 (V): HA 3.039 3.039 3.433 -0.394 RESID 38 (V): CA 66.882 66.882 66.038 0.844 RESID 38 (V): CB 30.688 30.688 31.215 -0.527 RESID 38 (V): H 8.262 8.262 7.649 0.613 RESID 39 (K): HA 3.456 3.456 3.844 -0.388 RESID 39 (K): CA 59.054 59.054 59.733 -0.679 RESID 39 (K): CB 31.696 31.696 32.051 -0.355 RESID 40 (D): HA 4.445 4.445 4.578 -0.133 RESID 40 (D): CA 56.985 56.985 57.177 -0.192 RESID 40 (D): CB 40.692 40.692 41.762 -1.070 RESID 41 (I): N 120.641 120.641 112.209 8.432 RESID 41 (I): HA 4.025 4.025 4.236 -0.211 RESID 41 (I): CA 61.652 61.652 62.456 -0.805 RESID 41 (I): CB 38.064 38.064 38.438 -0.374 RESID 41 (I): H 8.788 8.788 7.714 1.074 RESID 42 (C): N 117.896 117.896 119.152 -1.256 RESID 42 (C): CA 56.172 56.172 55.589 0.583 RESID 42 (C): CB 28.324 28.324 29.108 -0.784 RESID 42 (C): H 7.180 7.180 7.532 -0.352 RESID 43 (P): HA 4.315 4.315 4.435 -0.120 RESID 43 (P): CA 65.003 65.003 64.665 0.338 RESID 43 (P): CB 30.715 30.715 31.616 -0.901 RESID 44 (W): N 113.823 113.823 118.059 -4.236 RESID 44 (W): HA 4.305 4.305 4.560 -0.255 RESID 44 (W): CA 55.398 55.398 58.180 -2.782 RESID 44 (W): CB 27.811 27.811 30.130 -2.318 RESID 44 (W): H 6.591 6.591 8.130 -1.539 RESID 45 (F): N 123.100 123.100 118.529 4.571 RESID 45 (F): HA 4.001 4.001 4.899 -0.898 RESID 45 (F): CA 62.809 62.809 53.678 9.131 RESID 45 (F): CB 34.935 34.935 38.559 -3.624 RESID 45 (F): H 7.239 7.239 7.703 -0.464 RESID 46 (P): HA 4.012 4.012 4.134 -0.122 RESID 46 (P): CA 64.531 64.531 64.619 -0.088 RESID 46 (P): CB 30.487 30.487 31.776 -1.288 RESID 47 (Q): N 114.502 114.502 115.902 -1.400 RESID 47 (Q): HA 3.937 3.937 3.836 0.101 RESID 47 (Q): CA 58.404 58.404 57.490 0.914 RESID 47 (Q): CB 28.320 28.320 26.936 1.384 RESID 47 (Q): H 6.518 6.518 7.918 -1.400 RESID 48 (E): N 117.358 117.358 117.786 -0.428 RESID 48 (E): HA 4.038 4.038 4.053 -0.015 RESID 48 (E): CA 58.172 58.172 56.493 1.679 RESID 48 (E): CB 28.954 28.954 30.069 -1.115 RESID 48 (E): H 7.318 7.318 7.229 0.089 RESID 49 (G): N 105.534 105.534 107.787 -2.253 RESID 49 (G): CA 47.303 47.303 45.803 1.500 RESID 49 (G): H 7.296 7.296 7.339 -0.043 RESID 50 (T): N 114.069 114.069 113.589 0.480 RESID 50 (T): HA 4.234 4.234 4.342 -0.108 RESID 50 (T): CA 61.683 61.683 61.295 0.388 RESID 50 (T): CB 70.718 70.718 70.451 0.267 RESID 50 (T): H 7.597 7.597 7.607 -0.010 RESID 51 (I): HA 4.125 4.125 4.222 -0.097 RESID 51 (I): CA 59.870 59.870 61.783 -1.913 RESID 51 (I): CB 35.288 35.288 39.370 -4.082 RESID 52 (D): N 121.791 121.791 120.740 1.051 RESID 52 (D): HA 4.623 4.623 4.872 -0.249 RESID 52 (D): CA 51.732 51.732 53.433 -1.701 RESID 52 (D): CB 42.461 42.461 44.203 -1.742 RESID 52 (D): H 7.168 7.168 8.255 -1.087 RESID 53 (I): N 119.537 119.537 119.044 0.493 RESID 53 (I): HA 4.135 4.135 4.735 -0.600 RESID 53 (I): CA 61.796 61.796 61.728 0.068 RESID 53 (I): CB 37.815 37.815 39.899 -2.084 RESID 53 (I): H 8.336 8.336 8.451 -0.115 RESID 54 (K): N 123.592 123.592 122.024 1.568 RESID 54 (K): HA 4.105 4.105 4.185 -0.080 RESID 54 (K): CA 59.972 59.972 60.026 -0.054 RESID 54 (K): CB 31.748 31.748 32.282 -0.535 RESID 54 (K): H 8.104 8.104 8.002 0.102 RESID 55 (R): N 120.511 120.511 119.532 0.979 RESID 55 (R): HA 4.301 4.301 3.984 0.317 RESID 55 (R): CA 59.903 59.903 58.917 0.986 RESID 55 (R): CB 30.056 30.056 29.918 0.138 RESID 55 (R): H 9.196 9.196 8.287 0.909 RESID 56 (W): N 120.681 120.681 122.359 -1.678 RESID 56 (W): HA 4.703 4.703 4.323 0.380 RESID 56 (W): CA 59.406 59.406 59.824 -0.418 RESID 56 (W): CB 30.014 30.014 29.265 0.750 RESID 56 (W): H 8.899 8.899 9.516 -0.617 RESID 57 (R): N 122.115 122.115 120.239 1.876 RESID 57 (R): HA 4.407 4.407 3.220 1.187 RESID 57 (R): CA 60.027 60.027 58.388 1.639 RESID 57 (R): CB 29.786 29.786 29.507 0.279 RESID 57 (R): H 9.210 9.210 7.957 1.253 RESID 58 (R): N 120.918 120.918 119.194 1.724 RESID 58 (R): CA 59.845 59.845 59.606 0.239 RESID 58 (R): CB 29.729 29.729 30.012 -0.282 RESID 58 (R): H 7.640 7.640 7.558 0.082 RESID 59 (V): HA 3.764 3.764 3.665 0.099 RESID 59 (V): CA 66.000 66.000 65.908 0.092 RESID 59 (V): CB 30.832 30.832 31.454 -0.622 RESID 59 (V): H 7.916 7.916 7.736 0.180 RESID 60 (G): N 106.856 106.856 107.053 -0.197 RESID 60 (G): CA 46.081 46.081 47.108 -1.027 RESID 60 (G): H 7.623 7.623 8.314 -0.691 RESID 61 (D): N 123.308 123.308 123.398 -0.090 RESID 61 (D): HA 4.225 4.225 4.420 -0.195 RESID 61 (D): CA 56.800 56.800 57.109 -0.309 RESID 61 (D): CB 39.484 39.484 40.660 -1.176 RESID 61 (D): H 8.203 8.203 8.098 0.105 RESID 62 (C): N 120.841 120.841 118.461 2.380 RESID 62 (C): HA 4.238 4.238 4.007 0.231 RESID 62 (C): CA 62.950 62.950 64.179 -1.229 RESID 62 (C): CB 26.503 26.503 26.784 -0.281 RESID 62 (C): H 7.795 7.795 7.542 0.253 RESID 63 (F): N 119.763 119.763 118.644 1.119 RESID 63 (F): HA 4.278 4.278 4.294 -0.016 RESID 63 (F): CA 58.657 58.657 61.287 -2.630 RESID 63 (F): CB 36.990 36.990 38.248 -1.258 RESID 63 (F): H 8.647 8.647 7.655 0.992 RESID 64 (Q): N 118.578 118.578 120.080 -1.502 RESID 64 (Q): HA 4.308 4.308 4.002 0.306 RESID 64 (Q): CA 59.333 59.333 59.099 0.234 RESID 64 (Q): CB 28.579 28.579 28.449 0.130 RESID 64 (Q): H 8.261 8.261 8.507 -0.246 RESID 65 (D): N 119.534 119.534 121.341 -1.807 RESID 65 (D): HA 4.484 4.484 4.414 0.070 RESID 65 (D): CA 57.329 57.329 57.077 0.252 RESID 65 (D): CB 39.671 39.671 40.898 -1.227 RESID 65 (D): H 8.338 8.338 8.483 -0.145 RESID 66 (Y): N 123.600 123.600 122.013 1.587 RESID 66 (Y): HA 4.502 4.502 4.101 0.401 RESID 66 (Y): CA 61.231 61.231 62.189 -0.958 RESID 66 (Y): CB 38.433 38.433 38.490 -0.057 RESID 66 (Y): H 7.804 7.804 8.435 -0.631 RESID 67 (Y): N 122.825 122.825 118.411 4.414 RESID 67 (Y): HA 3.997 3.997 3.819 0.178 RESID 67 (Y): CA 61.903 61.903 61.860 0.043 RESID 67 (Y): CB 38.946 38.946 38.595 0.351 RESID 67 (Y): H 9.100 9.100 8.084 1.016 RESID 68 (N): N 118.826 118.826 117.196 1.630 RESID 68 (N): HA 4.283 4.283 4.412 -0.129 RESID 68 (N): CA 55.432 55.432 55.967 -0.535 RESID 68 (N): CB 37.876 37.876 37.857 0.019 RESID 68 (N): H 8.853 8.853 8.673 0.180 RESID 69 (T): N 114.242 114.242 115.489 -1.247 RESID 69 (T): HA 3.837 3.837 4.087 -0.250 RESID 69 (T): CA 65.328 65.328 65.243 0.086 RESID 69 (T): CB 69.249 69.249 68.642 0.607 RESID 69 (T): H 7.847 7.847 8.196 -0.349 RESID 70 (F): N 117.970 117.970 119.726 -1.756 RESID 70 (F): HA 4.564 4.564 4.157 0.407 RESID 70 (F): CA 58.242 58.242 58.464 -0.222 RESID 70 (F): CB 41.074 41.074 39.084 1.990 RESID 70 (F): H 8.489 8.489 7.258 1.231 RESID 71 (G): N 109.516 109.516 108.578 0.938 RESID 71 (G): CA 45.032 45.032 44.892 0.140 RESID 71 (G): H 7.968 7.968 7.532 0.436 RESID 72 (P): HA 4.711 4.711 4.436 0.275 RESID 72 (P): CA 63.297 63.297 62.427 0.870 RESID 72 (P): CB 31.744 31.744 31.338 0.406 RESID 73 (E): N 117.720 117.720 125.520 -7.800 RESID 73 (E): HA 3.899 3.899 4.079 -0.180 RESID 73 (E): CA 58.736 58.736 58.673 0.063 RESID 73 (E): CB 28.863 28.863 29.724 -0.861 RESID 73 (E): H 8.586 8.586 8.485 0.101 RESID 74 (K): N 116.974 116.974 120.122 -3.148 RESID 74 (K): HA 4.389 4.389 4.371 0.018 RESID 74 (K): CA 55.185 55.185 55.279 -0.093 RESID 74 (K): CB 34.087 34.087 30.672 3.414 RESID 74 (K): H 7.505 7.505 8.343 -0.838 RESID 75 (V): N 117.309 117.309 123.502 -6.193 RESID 75 (V): HA 4.313 4.313 4.144 0.169 RESID 75 (V): CA 62.045 62.045 60.151 1.893 RESID 75 (V): CB 31.984 31.984 32.163 -0.179 RESID 75 (V): H 7.402 7.402 7.279 0.123 RESID 76 (P): HA 4.562 4.562 4.569 -0.007 RESID 76 (P): CA 61.687 61.687 62.655 -0.968 RESID 76 (P): CB 31.731 31.731 32.562 -0.831 RESID 77 (V): N 120.870 120.870 121.873 -1.003 RESID 77 (V): HA 3.828 3.828 4.207 -0.379 RESID 77 (V): CA 65.838 65.838 64.238 1.600 RESID 77 (V): CB 31.387 31.387 31.840 -0.453 RESID 77 (V): H 8.473 8.473 8.818 -0.345 RESID 78 (I): HA 3.852 3.852 3.858 -0.006 RESID 78 (I): CA 61.125 61.125 63.797 -2.672 RESID 78 (I): CB 37.135 37.135 36.861 0.274 RESID 78 (I): H 8.388 8.388 7.933 0.455 RESID 79 (A): N 123.960 123.960 122.824 1.136 RESID 79 (A): HA 3.890 3.890 3.988 -0.098 RESID 79 (A): CA 54.889 54.889 54.590 0.299 RESID 79 (A): CB 17.623 17.623 18.283 -0.660 RESID 79 (A): H 7.953 7.953 7.941 0.012 RESID 80 (F): N 114.330 114.330 114.847 -0.517 RESID 80 (F): HA 4.431 4.431 4.547 -0.116 RESID 80 (F): CA 61.312 61.312 59.777 1.535 RESID 80 (F): CB 37.656 37.656 39.232 -1.576 RESID 80 (F): H 7.499 7.499 8.068 -0.569 RESID 81 (S): N 115.971 115.971 113.616 2.355 RESID 81 (S): HA 4.206 4.206 4.519 -0.313 RESID 81 (S): CA 58.432 58.432 59.263 -0.831 RESID 81 (S): CB 63.575 63.575 63.620 -0.044 RESID 81 (S): H 8.225 8.225 7.486 0.739 RESID 82 (Y): N 121.997 121.997 123.426 -1.429 RESID 82 (Y): HA 4.447 4.447 4.362 0.085 RESID 82 (Y): CA 55.885 55.885 60.262 -4.377 RESID 82 (Y): CB 37.838 37.838 38.998 -1.160 RESID 82 (Y): H 8.378 8.378 7.739 0.639 RESID 83 (W): N 120.268 120.268 121.336 -1.068 RESID 83 (W): CA 57.393 57.393 62.180 -4.787 RESID 83 (W): CB 28.894 28.894 29.968 -1.074 RESID 83 (W): H 8.546 8.546 9.395 -0.849 RESID 84 (N): HA 4.220 4.220 4.060 0.160 RESID 84 (N): CA 56.629 56.629 56.795 -0.166 RESID 84 (N): CB 39.065 39.065 37.722 1.343 RESID 85 (L): HA 4.046 4.046 4.348 -0.302 RESID 85 (L): CA 58.142 58.142 57.457 0.685 RESID 85 (L): CB 41.692 41.692 41.960 -0.268 RESID 86 (I): N 117.000 117.000 119.758 -2.758 RESID 86 (I): HA 3.446 3.446 3.474 -0.028 RESID 86 (I): CA 61.283 61.283 63.952 -2.669 RESID 86 (I): CB 34.412 34.412 36.149 -1.737 RESID 86 (I): H 7.882 7.882 7.666 0.216 RESID 87 (K): HA 3.226 3.226 3.875 -0.649 RESID 87 (K): CA 59.996 59.996 59.154 0.842 RESID 87 (K): CB 31.050 31.050 31.823 -0.773 RESID 88 (E): N 116.404 116.404 118.216 -1.812 RESID 88 (E): HA 3.847 3.847 4.191 -0.344 RESID 88 (E): CA 58.911 58.911 58.114 0.797 RESID 88 (E): CB 28.969 28.969 29.305 -0.336 RESID 88 (E): H 7.689 7.689 7.283 0.406 RESID 89 (L): N 118.193 118.193 122.402 -4.209 RESID 89 (L): HA 3.889 3.889 4.385 -0.496 RESID 89 (L): CA 57.963 57.963 56.986 0.977 RESID 89 (L): CB 41.300 41.300 41.827 -0.527 RESID 89 (L): H 7.415 7.415 8.138 -0.723 RESID 90 (I): N 115.471 115.471 121.286 -5.815 RESID 90 (I): HA 3.418 3.418 3.629 -0.211 RESID 90 (I): CA 64.908 64.908 64.277 0.631 RESID 90 (I): CB 37.594 37.594 37.604 -0.010 RESID 90 (I): H 7.718 7.718 7.769 -0.051 RESID 91 (D): HA 3.720 3.720 4.299 -0.579 RESID 91 (D): CA 57.664 57.664 57.404 0.260 RESID 91 (D): CB 40.532 40.532 39.656 0.876 RESID 92 (K): N 119.253 119.253 119.528 -0.275 RESID 92 (K): CA 58.897 58.897 57.872 1.025 RESID 92 (K): CB 31.988 31.988 32.241 -0.253 RESID 92 (K): H 7.869 7.869 7.809 0.060 RESID 93 (K): HA 4.531 4.531 4.068 0.463 RESID 93 (K): CA 55.258 55.258 58.767 -3.509 RESID 93 (K): CB 32.169 32.169 32.221 -0.052 RESID 94 (E): N 116.729 116.729 120.515 -3.786 RESID 94 (E): HA 4.133 4.133 4.121 0.012 RESID 94 (E): CA 59.319 59.319 59.023 0.296 RESID 94 (E): CB 27.375 27.375 29.348 -1.973 RESID 94 (E): H 8.393 8.393 7.694 0.699 RESID 95 (V): N 121.696 121.696 117.630 4.066 RESID 95 (V): HA 4.482 4.482 3.849 0.633 RESID 95 (V): CA 66.721 66.721 63.687 3.034 RESID 95 (V): CB 33.894 33.894 32.478 1.416 RESID 95 (V): H 7.923 7.923 7.733 0.190 RESID 97 (P): HA 4.358 4.358 4.617 -0.259 RESID 97 (P): CA 62.607 62.607 62.497 0.110 RESID 97 (P): CB 31.874 31.874 33.194 -1.320 RESID 98 (Q): N 117.731 117.731 118.728 -0.997 RESID 98 (Q): HA 3.925 3.925 4.106 -0.181 RESID 98 (Q): CA 58.608 58.608 58.260 0.348 RESID 98 (Q): CB 28.521 28.521 28.030 0.491 RESID 98 (Q): H 8.359 8.359 8.546 -0.187 RESID 99 (V): N 121.326 121.326 118.271 3.055 RESID 99 (V): HA 3.420 3.420 3.845 -0.425 RESID 99 (V): CA 66.404 66.404 65.667 0.737 RESID 99 (V): CB 31.619 31.619 30.987 0.632 RESID 99 (V): H 7.901 7.901 8.434 -0.533 RESID 100 (M): N 120.447 120.447 116.263 4.184 RESID 100 (M): HA 3.812 3.812 4.462 -0.650 RESID 100 (M): CA 59.297 59.297 56.521 2.776 RESID 100 (M): CB 32.099 32.099 32.396 -0.297 RESID 100 (M): H 7.509 7.509 7.700 -0.191 RESID 101 (A): N 119.458 119.458 121.363 -1.905 RESID 101 (A): HA 4.210 4.210 4.255 -0.045 RESID 101 (A): CA 54.752 54.752 54.292 0.459 RESID 101 (A): CB 17.521 17.521 18.563 -1.042 RESID 101 (A): H 7.889 7.889 7.851 0.038 RESID 102 (A): N 119.627 119.627 121.225 -1.598 RESID 102 (A): HA 3.993 3.993 4.154 -0.161 RESID 102 (A): CA 54.888 54.888 54.577 0.311 RESID 102 (A): CB 17.344 17.344 18.499 -1.155 RESID 102 (A): H 7.563 7.563 8.341 -0.778 RESID 103 (V): N 122.690 122.690 119.202 3.488 RESID 103 (V): HA 4.073 4.073 3.849 0.224 RESID 103 (V): CA 61.685 61.685 66.232 -4.547 RESID 103 (V): CB 33.222 33.222 31.654 1.567 RESID 103 (V): H 8.828 8.828 7.484 1.344 RESID 104 (A): N 128.041 128.041 118.899 9.142 RESID 104 (A): HA 4.269 4.269 4.214 0.055 RESID 104 (A): CA 52.141 52.141 54.725 -2.584 RESID 104 (A): CB 18.940 18.940 18.448 0.492 RESID 104 (A): H 8.367 8.367 7.553 0.814 RESID 105 (Q): N 120.265 120.265 115.680 4.585 RESID 105 (Q): CA 56.931 56.931 57.059 -0.129 RESID 105 (Q): CB 29.020 29.020 30.170 -1.150 RESID 105 (Q): H 8.356 8.356 7.965 0.391 RESID 106 (T): HA 4.320 4.320 4.404 -0.084 RESID 106 (T): CA 61.346 61.346 63.515 -2.169 RESID 106 (T): CB 69.293 69.293 69.006 0.287 RESID 107 (E): N 122.706 122.706 120.476 2.230 RESID 107 (E): HA 4.182 4.182 4.232 -0.050 RESID 107 (E): CA 56.576 56.576 58.290 -1.714 RESID 107 (E): CB 29.936 29.936 30.824 -0.888 RESID 107 (E): H 8.404 8.404 7.606 0.798 RESID 108 (E): N 122.034 122.034 115.347 6.687 RESID 108 (E): HA 4.161 4.161 4.181 -0.020 RESID 108 (E): CA 56.649 56.649 57.163 -0.514 RESID 108 (E): CB 29.676 29.676 29.628 0.048 RESID 108 (E): H 7.341 7.341 7.808 -0.467 RESID 109 (I): N 122.151 122.151 115.008 7.143 RESID 109 (I): HA 4.047 4.047 4.289 -0.242 RESID 109 (I): CA 61.565 61.565 62.605 -1.040 RESID 109 (I): CB 38.104 38.104 38.492 -0.388 RESID 109 (I): H 8.058 8.058 8.692 -0.634 RESID 110 (L): N 122.427 122.427 121.442 0.985 RESID 110 (L): HA 4.276 4.276 4.085 0.191 RESID 110 (L): CA 55.151 55.151 56.627 -1.476 RESID 110 (L): CB 32.255 32.255 40.664 -8.409 RESID 110 (L): H 8.194 8.194 8.088 0.106 RESID 111 (K): HA 4.247 4.247 4.156 0.091 RESID 111 (K): CA 56.137 56.137 58.238 -2.101 RESID 111 (K): CB 32.569 32.569 32.139 0.430 RESID 112 (S): N 116.453 116.453 110.778 5.675 RESID 112 (S): HA 4.175 4.175 4.054 0.121 RESID 112 (S): CA 58.311 58.311 60.611 -2.300 RESID 112 (S): CB 63.441 63.441 62.962 0.478 RESID 112 (S): H 8.204 8.204 8.119 0.085 RESID 113 (N): N 119.747 119.747 115.707 4.040 RESID 113 (N): HA 4.644 4.644 4.799 -0.155 RESID 113 (N): CA 53.645 53.645 51.925 1.720 RESID 113 (N): CB 38.646 38.646 40.228 -1.582 RESID 113 (N): H 7.944 7.944 7.449 0.495 RESID 114 (S): N 115.433 115.433 113.800 1.633 RESID 114 (S): HA 4.336 4.336 4.548 -0.212 RESID 114 (S): CA 58.711 58.711 59.239 -0.528 RESID 114 (S): CB 63.308 63.308 62.197 1.111 RESID 114 (S): H 7.962 7.962 8.608 -0.646 RESID 115 (Q): N 121.682 121.682 118.832 2.850 RESID 115 (Q): HA 4.274 4.274 4.529 -0.255 RESID 115 (Q): CA 56.193 56.193 55.340 0.853 RESID 115 (Q): CB 28.807 28.807 31.811 -3.003 RESID 115 (Q): H 8.207 8.207 8.023 0.184 RESID 116 (T): N 114.715 114.715 109.413 5.302 RESID 116 (T): HA 4.225 4.225 4.877 -0.652 RESID 116 (T): CA 62.109 62.109 59.738 2.371 RESID 116 (T): CB 69.336 69.336 71.716 -2.380 RESID 116 (T): H 8.062 8.062 7.892 0.170 RESID 117 (D): N 122.602 122.602 120.430 2.172 RESID 117 (D): HA 4.568 4.568 4.513 0.055 RESID 117 (D): CA 54.204 54.204 56.362 -2.158 RESID 117 (D): CB 40.665 40.665 40.125 0.540 RESID 117 (D): H 8.065 8.065 8.909 -0.844 RESID 118 (L): N 122.140 122.140 120.903 1.237 RESID 118 (L): HA 4.155 4.155 4.073 0.082 RESID 118 (L): CA 55.423 55.423 53.799 1.624 RESID 118 (L): CB 41.873 41.873 39.437 2.436 RESID 118 (L): H 8.085 8.085 7.776 0.309 RESID 119 (E): N 119.672 119.672 120.964 -1.292 RESID 119 (E): HA 4.068 4.068 4.145 -0.077 RESID 119 (E): CA 56.565 56.565 56.173 0.392 RESID 119 (E): CB 29.572 29.572 28.010 1.562 RESID 119 (E): H 8.143 8.143 8.069 0.074 RESID 120 (H): N 118.301 118.301 118.523 -0.222 RESID 120 (H): CA 55.883 55.883 57.376 -1.493 RESID 120 (H): CB 29.270 29.270 29.788 -0.518 RESID 120 (H): H 8.107 8.107 7.775 0.332 RESID 121 (H): HA 4.008 4.008 4.656 -0.648 RESID 121 (H): CA 55.166 55.166 55.274 -0.108 RESID 121 (H): CB 28.759 28.759 30.336 -1.577 RESID 122 (H): N 122.407 122.407 116.817 5.590 RESID 122 (H): HA 4.218 4.218 4.806 -0.588 RESID 122 (H): CA 56.081 56.081 54.025 2.056 RESID 122 (H): CB 29.371 29.371 31.552 -2.180 RESID 122 (H): H 8.489 8.489 7.216 1.273 RESID 123 (H): N 122.868 122.868 118.380 4.488 RESID 123 (H): HA 4.387 4.387 4.253 0.134 RESID 123 (H): CA 56.310 56.310 57.176 -0.866 RESID 123 (H): CB 29.502 29.502 29.670 -0.168 RESID 123 (H): H 8.596 8.596 8.298 0.298 RESID 124 (H): N 123.734 123.734 121.337 2.397 RESID 124 (H): HA 4.557 4.557 4.876 -0.319 RESID 124 (H): CA 55.385 55.385 54.258 1.127 RESID 124 (H): CB 29.358 29.358 29.680 -0.322 RESID 124 (H): H 8.255 8.255 8.162 0.093 N HA C CA CB H RESID 4 (E): -0.335 0.570 ----- -0.555 -0.313 -1.354 RESID 5 (L): -7.284 -0.333 ----- -0.314 -1.122 0.701 RESID 6 (S): -3.205 0.023 ----- -1.385 0.865 0.120 RESID 7 (Q): -5.121 -0.129 ----- -0.097 0.267 0.819 RESID 8 (H): ----- -0.454 ----- -0.623 -0.655 ----- RESID 9 (E): 0.711 0.491 ----- 1.396 -0.269 -0.610 RESID 10 (R): -0.973 0.074 ----- -1.225 -1.135 1.189 RESID 11 (Y): 2.056 -0.075 ----- -0.322 -0.439 -1.170 RESID 12 (V): -0.090 -0.514 ----- 0.186 -0.463 -0.171 RESID 13 (E): -0.256 0.142 ----- 0.213 -0.005 0.632 RESID 14 (Q): -0.674 -0.365 ----- 1.296 1.521 -0.372 RESID 15 (L): 1.316 -0.058 ----- 0.564 -0.530 -0.094 RESID 16 (K): ----- -0.142 ----- 0.005 -0.147 ----- RESID 17 (Q): -0.897 -0.142 ----- -0.273 -0.628 -0.332 RESID 18 (A): -2.879 -0.346 ----- -0.003 -1.200 0.140 RESID 19 (L): -1.244 -0.234 ----- 0.514 -0.960 -0.287 RESID 20 (K): -2.915 -0.060 ----- -0.498 -1.899 0.154 RESID 21 (T): 4.825 -0.091 ----- 0.049 0.410 -0.567 RESID 22 (R): -1.129 -0.110 ----- -1.668 -1.572 -0.273 RESID 23 (G): -0.335 ----- ----- 0.534 ----- 0.169 RESID 24 (V): -3.876 -0.299 ----- 1.005 2.671 -0.509 RESID 25 (K): 4.690 0.387 ----- -1.339 0.071 0.804 RESID 26 (V): 1.246 -0.156 ----- -1.102 0.486 -1.118 RESID 27 (K): -1.600 -0.036 ----- 0.301 -3.038 0.452 RESID 28 (Y): ----- -0.417 ----- -2.454 2.026 ----- RESID 29 (A): -7.061 -0.466 ----- -0.148 -0.313 -0.499 RESID 30 (D): -0.917 -0.168 ----- 0.096 -0.141 -1.929 RESID 31 (L): 2.517 -0.922 ----- -0.257 -1.598 -0.251 RESID 32 (L): 4.034 -0.594 ----- 0.213 -1.530 0.907 RESID 33 (K): -2.055 0.110 ----- -0.512 -0.313 -0.730 RESID 34 (F): -3.442 ----- ----- -4.702 2.175 -0.222 RESID 35 (F): ----- -0.138 ----- -0.572 -2.213 ----- RESID 36 (D): 0.998 -0.484 ----- -0.822 -1.454 -0.584 RESID 37 (F): 1.438 -0.055 ----- -1.583 1.021 -0.063 RESID 38 (V): -0.579 -0.394 ----- 0.844 -0.527 0.613 RESID 39 (K): ----- -0.388 ----- -0.679 -0.355 ----- RESID 40 (D): ----- -0.133 ----- -0.192 -1.070 ----- RESID 41 (I): 8.432 -0.211 ----- -0.805 -0.374 1.074 RESID 42 (C): -1.256 ----- ----- 0.583 -0.784 -0.352 RESID 43 (P): ----- -0.120 ----- 0.338 -0.901 ----- RESID 44 (W): -4.236 -0.255 ----- -2.782 -2.318 -1.539 RESID 45 (F): 4.571 -0.898 ----- 9.131 -3.624 -0.464 RESID 46 (P): ----- -0.122 ----- -0.088 -1.288 ----- RESID 47 (Q): -1.400 0.101 ----- 0.914 1.384 -1.400 RESID 48 (E): -0.428 -0.015 ----- 1.679 -1.115 0.089 RESID 49 (G): -2.253 ----- ----- 1.500 ----- -0.043 RESID 50 (T): 0.480 -0.108 ----- 0.388 0.267 -0.010 RESID 51 (I): ----- -0.097 ----- -1.913 -4.082 ----- RESID 52 (D): 1.051 -0.249 ----- -1.701 -1.742 -1.087 RESID 53 (I): 0.493 -0.600 ----- 0.068 -2.084 -0.115 RESID 54 (K): 1.568 -0.080 ----- -0.054 -0.535 0.102 RESID 55 (R): 0.979 0.317 ----- 0.986 0.138 0.909 RESID 56 (W): -1.678 0.380 ----- -0.418 0.750 -0.617 RESID 57 (R): 1.876 1.187 ----- 1.639 0.279 1.253 RESID 58 (R): 1.724 ----- ----- 0.239 -0.282 0.082 RESID 59 (V): ----- 0.099 ----- 0.092 -0.622 0.180 RESID 60 (G): -0.197 ----- ----- -1.027 ----- -0.691 RESID 61 (D): -0.090 -0.195 ----- -0.309 -1.176 0.105 RESID 62 (C): 2.380 0.231 ----- -1.229 -0.281 0.253 RESID 63 (F): 1.119 -0.016 ----- -2.630 -1.258 0.992 RESID 64 (Q): -1.502 0.306 ----- 0.234 0.130 -0.246 RESID 65 (D): -1.807 0.070 ----- 0.252 -1.227 -0.145 RESID 66 (Y): 1.587 0.401 ----- -0.958 -0.057 -0.631 RESID 67 (Y): 4.414 0.178 ----- 0.043 0.351 1.016 RESID 68 (N): 1.630 -0.129 ----- -0.535 0.019 0.180 RESID 69 (T): -1.247 -0.250 ----- 0.086 0.607 -0.349 RESID 70 (F): -1.756 0.407 ----- -0.222 1.990 1.231 RESID 71 (G): 0.938 ----- ----- 0.140 ----- 0.436 RESID 72 (P): ----- 0.275 ----- 0.870 0.406 ----- RESID 73 (E): -7.800 -0.180 ----- 0.063 -0.861 0.101 RESID 74 (K): -3.148 0.018 ----- -0.093 3.414 -0.838 RESID 75 (V): -6.193 0.169 ----- 1.893 -0.179 0.123 RESID 76 (P): ----- -0.007 ----- -0.968 -0.831 ----- RESID 77 (V): -1.003 -0.379 ----- 1.600 -0.453 -0.345 RESID 78 (I): ----- -0.006 ----- -2.672 0.274 0.455 RESID 79 (A): 1.136 -0.098 ----- 0.299 -0.660 0.012 RESID 80 (F): -0.517 -0.116 ----- 1.535 -1.576 -0.569 RESID 81 (S): 2.355 -0.313 ----- -0.831 -0.044 0.739 RESID 82 (Y): -1.429 0.085 ----- -4.377 -1.160 0.639 RESID 83 (W): -1.068 ----- ----- -4.787 -1.074 -0.849 RESID 84 (N): ----- 0.160 ----- -0.166 1.343 ----- RESID 85 (L): ----- -0.302 ----- 0.685 -0.268 ----- RESID 86 (I): -2.758 -0.028 ----- -2.669 -1.737 0.216 RESID 87 (K): ----- -0.649 ----- 0.842 -0.773 ----- RESID 88 (E): -1.812 -0.344 ----- 0.797 -0.336 0.406 RESID 89 (L): -4.209 -0.496 ----- 0.977 -0.527 -0.723 RESID 90 (I): -5.815 -0.211 ----- 0.631 -0.010 -0.051 RESID 91 (D): ----- -0.579 ----- 0.260 0.876 ----- RESID 92 (K): -0.275 ----- ----- 1.025 -0.253 0.060 RESID 93 (K): ----- 0.463 ----- -3.509 -0.052 ----- RESID 94 (E): -3.786 0.012 ----- 0.296 -1.973 0.699 RESID 95 (V): 4.066 0.633 ----- 3.034 1.416 0.190 RESID 97 (P): ----- -0.259 ----- 0.110 -1.320 ----- RESID 98 (Q): -0.997 -0.181 ----- 0.348 0.491 -0.187 RESID 99 (V): 3.055 -0.425 ----- 0.737 0.632 -0.533 RESID 100 (M): 4.184 -0.650 ----- 2.776 -0.297 -0.191 RESID 101 (A): -1.905 -0.045 ----- 0.459 -1.042 0.038 RESID 102 (A): -1.598 -0.161 ----- 0.311 -1.155 -0.778 RESID 103 (V): 3.488 0.224 ----- -4.547 1.567 1.344 RESID 104 (A): 9.142 0.055 ----- -2.584 0.492 0.814 RESID 105 (Q): 4.585 ----- ----- -0.129 -1.150 0.391 RESID 106 (T): ----- -0.084 ----- -2.169 0.287 ----- RESID 107 (E): 2.230 -0.050 ----- -1.714 -0.888 0.798 RESID 108 (E): 6.687 -0.020 ----- -0.514 0.048 -0.467 RESID 109 (I): 7.143 -0.242 ----- -1.040 -0.388 -0.634 RESID 110 (L): 0.985 0.191 ----- -1.476 -8.409 0.106 RESID 111 (K): ----- 0.091 ----- -2.101 0.430 ----- RESID 112 (S): 5.675 0.121 ----- -2.300 0.478 0.085 RESID 113 (N): 4.040 -0.155 ----- 1.720 -1.582 0.495 RESID 114 (S): 1.633 -0.212 ----- -0.528 1.111 -0.646 RESID 115 (Q): 2.850 -0.255 ----- 0.853 -3.003 0.184 RESID 116 (T): 5.302 -0.652 ----- 2.371 -2.380 0.170 RESID 117 (D): 2.172 0.055 ----- -2.158 0.540 -0.844 RESID 118 (L): 1.237 0.082 ----- 1.624 2.436 0.309 RESID 119 (E): -1.292 -0.077 ----- 0.392 1.562 0.074 RESID 120 (H): -0.222 ----- ----- -1.493 -0.518 0.332 RESID 121 (H): ----- -0.648 ----- -0.108 -1.577 ----- RESID 122 (H): 5.590 -0.588 ----- 2.056 -2.180 1.273 RESID 123 (H): 4.488 0.134 ----- -0.866 -0.168 0.298 RESID 124 (H): 2.397 -0.319 ----- 1.127 -0.322 0.093 DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 99 Average Difference: -0.329 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 114 Average Difference: 0.102 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.694 ppm Count: 121 Average Difference: 0.190 +/- 1.690 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 117 Average Difference: 0.444 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 101 Average Difference: 0.006 +/- 0.663 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 121.316 1.044 RESID 3 (Q): HA 3.888 3.888 4.293 -0.405 RESID 3 (Q): CA 58.742 58.742 57.098 1.644 RESID 3 (Q): CB 28.383 28.383 28.303 0.080 RESID 3 (Q): H 9.398 9.398 8.745 0.653 RESID 4 (E): N 119.689 119.689 120.378 -0.689 RESID 4 (E): HA 4.674 4.674 4.183 0.491 RESID 4 (E): CA 57.807 57.807 57.507 0.300 RESID 4 (E): CB 28.700 28.700 28.521 0.179 RESID 4 (E): H 7.464 7.464 8.825 -1.361 RESID 5 (L): N 114.872 114.872 123.029 -8.157 RESID 5 (L): HA 3.701 3.701 4.239 -0.538 RESID 5 (L): CA 57.738 57.738 58.173 -0.435 RESID 5 (L): CB 40.815 40.815 42.062 -1.247 RESID 5 (L): H 8.206 8.206 7.937 0.269 RESID 6 (S): N 109.762 109.762 113.572 -3.810 RESID 6 (S): HA 4.092 4.092 4.107 -0.015 RESID 6 (S): CA 60.415 60.415 61.897 -1.482 RESID 6 (S): CB 63.391 63.391 62.540 0.851 RESID 6 (S): H 8.253 8.253 8.239 0.014 RESID 7 (Q): N 117.498 117.498 122.940 -5.442 RESID 7 (Q): HA 3.955 3.955 4.150 -0.195 RESID 7 (Q): CA 58.425 58.425 58.724 -0.299 RESID 7 (Q): CB 28.739 28.739 28.297 0.442 RESID 7 (Q): H 8.673 8.673 7.537 1.136 RESID 8 (H): HA 3.797 3.797 4.271 -0.474 RESID 8 (H): CA 59.055 59.055 60.092 -1.037 RESID 8 (H): CB 29.109 29.109 29.826 -0.717 RESID 9 (E): N 120.354 120.354 119.982 0.372 RESID 9 (E): HA 3.959 3.959 4.094 -0.135 RESID 9 (E): CA 60.258 60.258 59.556 0.702 RESID 9 (E): CB 29.227 29.227 29.674 -0.447 RESID 9 (E): H 7.690 7.690 8.647 -0.957 RESID 10 (R): N 118.753 118.753 119.729 -0.976 RESID 10 (R): HA 4.099 4.099 4.052 0.047 RESID 10 (R): CA 58.221 58.221 58.948 -0.727 RESID 10 (R): CB 29.095 29.095 30.040 -0.945 RESID 10 (R): H 8.928 8.928 8.284 0.644 RESID 11 (Y): N 121.288 121.288 119.733 1.555 RESID 11 (Y): HA 4.189 4.189 4.239 -0.050 RESID 11 (Y): CA 61.236 61.236 62.457 -1.221 RESID 11 (Y): CB 37.861 37.861 38.494 -0.633 RESID 11 (Y): H 7.562 7.562 8.713 -1.151 RESID 12 (V): N 119.304 119.304 119.539 -0.235 RESID 12 (V): HA 3.083 3.083 3.578 -0.495 RESID 12 (V): CA 66.835 66.835 66.671 0.164 RESID 12 (V): CB 31.099 31.099 31.690 -0.591 RESID 12 (V): H 8.075 8.075 8.268 -0.194 RESID 13 (E): N 119.685 119.685 119.298 0.387 RESID 13 (E): HA 4.155 4.155 4.036 0.119 RESID 13 (E): CA 59.425 59.425 59.110 0.315 RESID 13 (E): CB 29.188 29.188 28.937 0.251 RESID 13 (E): H 8.278 8.278 7.830 0.448 RESID 14 (Q): N 119.682 119.682 120.116 -0.434 RESID 14 (Q): HA 3.656 3.656 4.032 -0.376 RESID 14 (Q): CA 59.969 59.969 58.718 1.251 RESID 14 (Q): CB 29.673 29.673 28.198 1.475 RESID 14 (Q): H 7.653 7.653 8.166 -0.513 RESID 15 (L): N 121.000 121.000 119.460 1.540 RESID 15 (L): HA 3.921 3.921 3.958 -0.037 RESID 15 (L): CA 58.455 58.455 57.807 0.648 RESID 15 (L): CB 40.760 40.760 41.051 -0.291 RESID 15 (L): H 8.402 8.402 8.580 -0.178 RESID 16 (K): HA 3.696 3.696 3.856 -0.160 RESID 16 (K): CA 60.258 60.258 60.284 -0.026 RESID 16 (K): CB 32.135 32.135 32.287 -0.152 RESID 17 (Q): N 117.558 117.558 118.533 -0.975 RESID 17 (Q): HA 3.887 3.887 4.054 -0.167 RESID 17 (Q): CA 58.442 58.442 58.684 -0.242 RESID 17 (Q): CB 28.045 28.045 28.701 -0.656 RESID 17 (Q): H 7.849 7.849 8.012 -0.163 RESID 18 (A): N 120.288 120.288 123.170 -2.882 RESID 18 (A): HA 3.788 3.788 4.157 -0.369 RESID 18 (A): CA 54.893 54.893 54.904 -0.011 RESID 18 (A): CB 17.396 17.396 18.566 -1.170 RESID 18 (A): H 8.504 8.504 8.397 0.107 RESID 19 (L): N 116.974 116.974 118.091 -1.117 RESID 19 (L): HA 3.759 3.759 4.063 -0.304 RESID 19 (L): CA 57.552 57.552 57.073 0.479 RESID 19 (L): CB 40.693 40.693 41.712 -1.019 RESID 19 (L): H 8.143 8.143 8.421 -0.278 RESID 20 (K): N 117.776 117.776 122.002 -4.226 RESID 20 (K): HA 3.955 3.955 4.139 -0.184 RESID 20 (K): CA 59.544 59.544 59.176 0.368 RESID 20 (K): CB 30.486 30.486 32.136 -1.650 RESID 20 (K): H 8.340 8.340 8.141 0.199 RESID 21 (T): N 116.373 116.373 112.033 4.340 RESID 21 (T): HA 4.107 4.107 4.209 -0.102 RESID 21 (T): CA 64.611 64.611 64.517 0.094 RESID 21 (T): CB 68.811 68.811 68.294 0.516 RESID 21 (T): H 7.302 7.302 7.952 -0.650 RESID 22 (R): N 118.647 118.647 119.569 -0.922 RESID 22 (R): HA 4.362 4.362 4.472 -0.110 RESID 22 (R): CA 54.065 54.065 55.823 -1.758 RESID 22 (R): CB 29.528 29.528 31.160 -1.632 RESID 22 (R): H 7.290 7.290 7.792 -0.502 RESID 23 (G): N 108.637 108.637 107.786 0.851 RESID 23 (G): CA 46.112 46.112 45.686 0.426 RESID 23 (G): H 7.881 7.881 7.799 0.082 RESID 24 (V): N 117.390 117.390 123.940 -6.550 RESID 24 (V): HA 4.014 4.014 3.844 0.171 RESID 24 (V): CA 61.668 61.668 61.906 -0.238 RESID 24 (V): CB 32.372 32.372 28.655 3.717 RESID 24 (V): H 7.333 7.333 7.607 -0.274 RESID 25 (K): N 127.322 127.322 120.508 6.814 RESID 25 (K): HA 4.332 4.332 3.881 0.451 RESID 25 (K): CA 55.762 55.762 57.688 -1.925 RESID 25 (K): CB 31.761 31.761 31.296 0.465 RESID 25 (K): H 8.722 8.722 8.371 0.351 RESID 26 (V): N 120.568 120.568 120.623 -0.055 RESID 26 (V): HA 4.078 4.078 4.197 -0.119 RESID 26 (V): CA 60.665 60.665 60.793 -0.128 RESID 26 (V): CB 33.647 33.647 33.979 -0.332 RESID 26 (V): H 7.119 7.119 8.161 -1.042 RESID 27 (K): N 125.675 125.675 126.416 -0.741 RESID 27 (K): HA 4.326 4.326 4.397 -0.071 RESID 27 (K): CA 55.411 55.411 55.514 -0.103 RESID 27 (K): CB 31.959 31.959 35.612 -3.653 RESID 27 (K): H 8.570 8.570 8.038 0.532 RESID 28 (Y): HA 4.017 4.017 4.533 -0.516 RESID 28 (Y): CA 56.412 56.412 58.912 -2.500 RESID 28 (Y): CB 40.840 40.840 39.109 1.731 RESID 29 (A): N 120.743 120.743 128.119 -7.376 RESID 29 (A): HA 3.668 3.668 4.213 -0.545 RESID 29 (A): CA 54.678 54.678 55.082 -0.404 RESID 29 (A): CB 18.000 18.000 18.826 -0.826 RESID 29 (A): H 8.323 8.323 8.797 -0.474 RESID 30 (D): N 117.202 117.202 118.257 -1.055 RESID 30 (D): HA 4.281 4.281 4.363 -0.082 RESID 30 (D): CA 56.553 56.553 56.286 0.267 RESID 30 (D): CB 39.807 39.807 39.849 -0.042 RESID 30 (D): H 6.872 6.872 8.618 -1.746 RESID 31 (L): N 122.273 122.273 119.224 3.049 RESID 31 (L): HA 3.546 3.546 4.334 -0.788 RESID 31 (L): CA 56.725 56.725 56.716 0.009 RESID 31 (L): CB 40.658 40.658 42.282 -1.624 RESID 31 (L): H 7.433 7.433 7.722 -0.289 RESID 32 (L): N 123.376 123.376 118.544 4.832 RESID 32 (L): HA 3.615 3.615 4.145 -0.530 RESID 32 (L): CA 58.096 58.096 57.759 0.337 RESID 32 (L): CB 40.542 40.542 42.003 -1.461 RESID 32 (L): H 8.727 8.727 7.936 0.791 RESID 33 (K): N 118.078 118.078 120.715 -2.637 RESID 33 (K): HA 4.213 4.213 4.241 -0.028 RESID 33 (K): CA 59.098 59.098 59.686 -0.588 RESID 33 (K): CB 31.890 31.890 31.995 -0.106 RESID 33 (K): H 7.149 7.149 7.814 -0.665 RESID 34 (F): N 117.398 117.398 120.538 -3.140 RESID 34 (F): CA 56.695 56.695 61.800 -5.104 RESID 34 (F): CB 41.219 41.219 39.117 2.102 RESID 34 (F): H 7.633 7.633 8.035 -0.402 RESID 35 (F): HA 3.793 3.793 4.120 -0.327 RESID 35 (F): CA 61.592 61.592 61.837 -0.244 RESID 35 (F): CB 37.014 37.014 39.337 -2.323 RESID 36 (D): N 120.136 120.136 119.862 0.274 RESID 36 (D): HA 4.096 4.096 4.490 -0.394 RESID 36 (D): CA 56.941 56.941 57.580 -0.639 RESID 36 (D): CB 39.104 39.104 40.966 -1.862 RESID 36 (D): H 8.330 8.330 8.776 -0.446 RESID 37 (F): N 121.883 121.883 118.665 3.218 RESID 37 (F): HA 4.258 4.258 4.457 -0.199 RESID 37 (F): CA 59.698 59.698 61.898 -2.200 RESID 37 (F): CB 40.185 40.185 39.428 0.757 RESID 37 (F): H 7.794 7.794 8.410 -0.616 RESID 38 (V): N 118.525 118.525 119.678 -1.153 RESID 38 (V): HA 3.039 3.039 3.515 -0.476 RESID 38 (V): CA 66.882 66.882 65.994 0.888 RESID 38 (V): CB 30.688 30.688 31.219 -0.531 RESID 38 (V): H 8.262 8.262 7.797 0.465 RESID 39 (K): HA 3.456 3.456 3.925 -0.469 RESID 39 (K): CA 59.054 59.054 59.141 -0.087 RESID 39 (K): CB 31.696 31.696 31.976 -0.280 RESID 40 (D): HA 4.445 4.445 4.528 -0.083 RESID 40 (D): CA 56.985 56.985 56.333 0.652 RESID 40 (D): CB 40.692 40.692 41.610 -0.918 RESID 41 (I): N 120.641 120.641 120.231 0.410 RESID 41 (I): HA 4.025 4.025 4.071 -0.046 RESID 41 (I): CA 61.652 61.652 64.918 -3.266 RESID 41 (I): CB 38.064 38.064 39.111 -1.047 RESID 41 (I): H 8.788 8.788 8.453 0.335 RESID 42 (C): N 117.896 117.896 114.885 3.011 RESID 42 (C): CA 56.172 56.172 57.170 -0.998 RESID 42 (C): CB 28.324 28.324 28.294 0.030 RESID 42 (C): H 7.180 7.180 7.907 -0.727 RESID 43 (P): HA 4.315 4.315 4.047 0.268 RESID 43 (P): CA 65.003 65.003 64.898 0.105 RESID 43 (P): CB 30.715 30.715 30.961 -0.246 RESID 44 (W): N 113.823 113.823 115.400 -1.577 RESID 44 (W): HA 4.305 4.305 4.556 -0.251 RESID 44 (W): CA 55.398 55.398 56.492 -1.093 RESID 44 (W): CB 27.811 27.811 28.996 -1.185 RESID 44 (W): H 6.591 6.591 7.589 -0.998 RESID 45 (F): N 123.100 123.100 116.452 6.648 RESID 45 (F): HA 4.001 4.001 5.011 -1.010 RESID 45 (F): CA 62.809 62.809 55.510 7.299 RESID 45 (F): CB 34.935 34.935 37.837 -2.902 RESID 45 (F): H 7.239 7.239 7.858 -0.619 RESID 46 (P): HA 4.012 4.012 4.111 -0.099 RESID 46 (P): CA 64.531 64.531 64.887 -0.356 RESID 46 (P): CB 30.487 30.487 31.675 -1.188 RESID 47 (Q): N 114.502 114.502 117.106 -2.604 RESID 47 (Q): HA 3.937 3.937 4.121 -0.184 RESID 47 (Q): CA 58.404 58.404 58.206 0.198 RESID 47 (Q): CB 28.320 28.320 27.618 0.702 RESID 47 (Q): H 6.518 6.518 8.525 -2.007 RESID 48 (E): N 117.358 117.358 119.056 -1.698 RESID 48 (E): HA 4.038 4.038 4.227 -0.189 RESID 48 (E): CA 58.172 58.172 56.817 1.355 RESID 48 (E): CB 28.954 28.954 30.219 -1.265 RESID 48 (E): H 7.318 7.318 7.902 -0.584 RESID 49 (G): N 105.534 105.534 109.036 -3.502 RESID 49 (G): CA 47.303 47.303 45.995 1.308 RESID 49 (G): H 7.296 7.296 8.198 -0.902 RESID 50 (T): N 114.069 114.069 112.831 1.238 RESID 50 (T): HA 4.234 4.234 4.464 -0.230 RESID 50 (T): CA 61.683 61.683 60.179 1.504 RESID 50 (T): CB 70.718 70.718 70.714 0.004 RESID 50 (T): H 7.597 7.597 7.395 0.202 RESID 51 (I): HA 4.125 4.125 4.262 -0.137 RESID 51 (I): CA 59.870 59.870 61.006 -1.136 RESID 51 (I): CB 35.288 35.288 38.964 -3.676 RESID 52 (D): N 121.791 121.791 122.842 -1.051 RESID 52 (D): HA 4.623 4.623 4.703 -0.080 RESID 52 (D): CA 51.732 51.732 53.032 -1.300 RESID 52 (D): CB 42.461 42.461 43.865 -1.405 RESID 52 (D): H 7.168 7.168 8.167 -0.999 RESID 53 (I): N 119.537 119.537 118.409 1.128 RESID 53 (I): HA 4.135 4.135 4.552 -0.417 RESID 53 (I): CA 61.796 61.796 61.621 0.175 RESID 53 (I): CB 37.815 37.815 39.974 -2.159 RESID 53 (I): H 8.336 8.336 8.547 -0.211 RESID 54 (K): N 123.592 123.592 122.048 1.544 RESID 54 (K): HA 4.105 4.105 4.216 -0.111 RESID 54 (K): CA 59.972 59.972 60.046 -0.074 RESID 54 (K): CB 31.748 31.748 32.292 -0.544 RESID 54 (K): H 8.104 8.104 8.127 -0.023 RESID 55 (R): N 120.511 120.511 119.202 1.309 RESID 55 (R): HA 4.301 4.301 4.157 0.144 RESID 55 (R): CA 59.903 59.903 59.342 0.561 RESID 55 (R): CB 30.056 30.056 30.346 -0.290 RESID 55 (R): H 9.196 9.196 9.171 0.025 RESID 56 (W): N 120.681 120.681 122.539 -1.858 RESID 56 (W): HA 4.703 4.703 4.556 0.147 RESID 56 (W): CA 59.406 59.406 60.064 -0.658 RESID 56 (W): CB 30.014 30.014 29.084 0.930 RESID 56 (W): H 8.899 8.899 9.195 -0.296 RESID 57 (R): N 122.115 122.115 120.055 2.060 RESID 57 (R): HA 4.407 4.407 3.285 1.122 RESID 57 (R): CA 60.027 60.027 59.464 0.563 RESID 57 (R): CB 29.786 29.786 29.853 -0.067 RESID 57 (R): H 9.210 9.210 7.939 1.271 RESID 58 (R): N 120.918 120.918 118.881 2.037 RESID 58 (R): CA 59.845 59.845 59.654 0.192 RESID 58 (R): CB 29.729 29.729 30.279 -0.550 RESID 58 (R): H 7.640 7.640 7.588 0.052 RESID 59 (V): HA 3.764 3.764 3.609 0.155 RESID 59 (V): CA 66.000 66.000 65.371 0.629 RESID 59 (V): CB 30.832 30.832 31.618 -0.786 RESID 59 (V): H 7.916 7.916 7.883 0.033 RESID 60 (G): N 106.856 106.856 107.554 -0.698 RESID 60 (G): CA 46.081 46.081 47.114 -1.033 RESID 60 (G): H 7.623 7.623 8.225 -0.602 RESID 61 (D): N 123.308 123.308 122.168 1.140 RESID 61 (D): HA 4.225 4.225 4.452 -0.227 RESID 61 (D): CA 56.800 56.800 56.889 -0.089 RESID 61 (D): CB 39.484 39.484 40.630 -1.146 RESID 61 (D): H 8.203 8.203 8.046 0.157 RESID 62 (C): N 120.841 120.841 118.584 2.257 RESID 62 (C): HA 4.238 4.238 3.984 0.254 RESID 62 (C): CA 62.950 62.950 64.119 -1.169 RESID 62 (C): CB 26.503 26.503 26.677 -0.174 RESID 62 (C): H 7.795 7.795 7.425 0.370 RESID 63 (F): N 119.763 119.763 118.304 1.459 RESID 63 (F): HA 4.278 4.278 4.260 0.018 RESID 63 (F): CA 58.657 58.657 61.188 -2.531 RESID 63 (F): CB 36.990 36.990 37.725 -0.735 RESID 63 (F): H 8.647 8.647 7.542 1.105 RESID 64 (Q): N 118.578 118.578 119.854 -1.276 RESID 64 (Q): HA 4.308 4.308 4.042 0.266 RESID 64 (Q): CA 59.333 59.333 58.822 0.511 RESID 64 (Q): CB 28.579 28.579 28.411 0.168 RESID 64 (Q): H 8.261 8.261 8.407 -0.146 RESID 65 (D): N 119.534 119.534 121.625 -2.091 RESID 65 (D): HA 4.484 4.484 4.394 0.090 RESID 65 (D): CA 57.329 57.329 57.275 0.054 RESID 65 (D): CB 39.671 39.671 40.987 -1.316 RESID 65 (D): H 8.338 8.338 8.533 -0.195 RESID 66 (Y): N 123.600 123.600 122.039 1.561 RESID 66 (Y): HA 4.502 4.502 4.096 0.406 RESID 66 (Y): CA 61.231 61.231 62.205 -0.974 RESID 66 (Y): CB 38.433 38.433 38.601 -0.168 RESID 66 (Y): H 7.804 7.804 8.408 -0.604 RESID 67 (Y): N 122.825 122.825 118.386 4.439 RESID 67 (Y): HA 3.997 3.997 3.955 0.042 RESID 67 (Y): CA 61.903 61.903 61.781 0.122 RESID 67 (Y): CB 38.946 38.946 38.580 0.366 RESID 67 (Y): H 9.100 9.100 8.324 0.776 RESID 68 (N): N 118.826 118.826 116.976 1.850 RESID 68 (N): HA 4.283 4.283 4.354 -0.071 RESID 68 (N): CA 55.432 55.432 55.902 -0.470 RESID 68 (N): CB 37.876 37.876 37.947 -0.071 RESID 68 (N): H 8.853 8.853 8.618 0.235 RESID 69 (T): N 114.242 114.242 115.311 -1.069 RESID 69 (T): HA 3.837 3.837 4.158 -0.321 RESID 69 (T): CA 65.328 65.328 65.385 -0.057 RESID 69 (T): CB 69.249 69.249 68.272 0.977 RESID 69 (T): H 7.847 7.847 8.426 -0.579 RESID 70 (F): N 117.970 117.970 120.131 -2.161 RESID 70 (F): HA 4.564 4.564 4.207 0.357 RESID 70 (F): CA 58.242 58.242 58.712 -0.470 RESID 70 (F): CB 41.074 41.074 39.003 2.071 RESID 70 (F): H 8.489 8.489 7.377 1.112 RESID 71 (G): N 109.516 109.516 108.452 1.064 RESID 71 (G): CA 45.032 45.032 44.888 0.144 RESID 71 (G): H 7.968 7.968 7.497 0.471 RESID 72 (P): HA 4.711 4.711 4.455 0.256 RESID 72 (P): CA 63.297 63.297 62.047 1.250 RESID 72 (P): CB 31.744 31.744 31.013 0.731 RESID 73 (E): N 117.720 117.720 126.560 -8.840 RESID 73 (E): HA 3.899 3.899 4.050 -0.151 RESID 73 (E): CA 58.736 58.736 58.637 0.099 RESID 73 (E): CB 28.863 28.863 29.586 -0.723 RESID 73 (E): H 8.586 8.586 8.365 0.221 RESID 74 (K): N 116.974 116.974 118.670 -1.696 RESID 74 (K): HA 4.389 4.389 4.415 -0.026 RESID 74 (K): CA 55.185 55.185 54.680 0.505 RESID 74 (K): CB 34.087 34.087 31.016 3.071 RESID 74 (K): H 7.505 7.505 8.223 -0.718 RESID 75 (V): N 117.309 117.309 123.518 -6.209 RESID 75 (V): HA 4.313 4.313 4.185 0.128 RESID 75 (V): CA 62.045 62.045 61.301 0.744 RESID 75 (V): CB 31.984 31.984 32.316 -0.332 RESID 75 (V): H 7.402 7.402 7.384 0.018 RESID 76 (P): HA 4.562 4.562 4.540 0.022 RESID 76 (P): CA 61.687 61.687 62.905 -1.218 RESID 76 (P): CB 31.731 31.731 32.688 -0.957 RESID 77 (V): N 120.870 120.870 121.907 -1.037 RESID 77 (V): HA 3.828 3.828 4.162 -0.334 RESID 77 (V): CA 65.838 65.838 64.172 1.666 RESID 77 (V): CB 31.387 31.387 31.933 -0.546 RESID 77 (V): H 8.473 8.473 8.818 -0.345 RESID 78 (I): HA 3.852 3.852 3.874 -0.022 RESID 78 (I): CA 61.125 61.125 63.888 -2.763 RESID 78 (I): CB 37.135 37.135 37.027 0.108 RESID 78 (I): H 8.388 8.388 7.952 0.436 RESID 79 (A): N 123.960 123.960 122.763 1.197 RESID 79 (A): HA 3.890 3.890 4.003 -0.113 RESID 79 (A): CA 54.889 54.889 54.709 0.180 RESID 79 (A): CB 17.623 17.623 18.452 -0.829 RESID 79 (A): H 7.953 7.953 7.998 -0.045 RESID 80 (F): N 114.330 114.330 113.681 0.649 RESID 80 (F): HA 4.431 4.431 4.523 -0.092 RESID 80 (F): CA 61.312 61.312 59.486 1.826 RESID 80 (F): CB 37.656 37.656 39.116 -1.460 RESID 80 (F): H 7.499 7.499 8.145 -0.646 RESID 81 (S): N 115.971 115.971 113.880 2.091 RESID 81 (S): HA 4.206 4.206 4.545 -0.339 RESID 81 (S): CA 58.432 58.432 59.394 -0.962 RESID 81 (S): CB 63.575 63.575 63.712 -0.137 RESID 81 (S): H 8.225 8.225 7.641 0.584 RESID 82 (Y): N 121.997 121.997 123.191 -1.194 RESID 82 (Y): HA 4.447 4.447 4.459 -0.012 RESID 82 (Y): CA 55.885 55.885 60.454 -4.569 RESID 82 (Y): CB 37.838 37.838 38.956 -1.118 RESID 82 (Y): H 8.378 8.378 7.568 0.810 RESID 83 (W): N 120.268 120.268 121.956 -1.688 RESID 83 (W): CA 57.393 57.393 62.528 -5.135 RESID 83 (W): CB 28.894 28.894 29.891 -0.997 RESID 83 (W): H 8.546 8.546 9.455 -0.909 RESID 84 (N): HA 4.220 4.220 4.066 0.154 RESID 84 (N): CA 56.629 56.629 56.871 -0.242 RESID 84 (N): CB 39.065 39.065 38.328 0.737 RESID 85 (L): HA 4.046 4.046 3.925 0.121 RESID 85 (L): CA 58.142 58.142 57.144 0.998 RESID 85 (L): CB 41.692 41.692 41.696 -0.004 RESID 86 (I): N 117.000 117.000 119.994 -2.994 RESID 86 (I): HA 3.446 3.446 3.445 0.001 RESID 86 (I): CA 61.283 61.283 63.512 -2.229 RESID 86 (I): CB 34.412 34.412 36.001 -1.589 RESID 86 (I): H 7.882 7.882 7.674 0.208 RESID 87 (K): HA 3.226 3.226 3.835 -0.609 RESID 87 (K): CA 59.996 59.996 59.036 0.960 RESID 87 (K): CB 31.050 31.050 31.791 -0.741 RESID 88 (E): N 116.404 116.404 117.768 -1.364 RESID 88 (E): HA 3.847 3.847 4.342 -0.495 RESID 88 (E): CA 58.911 58.911 58.214 0.697 RESID 88 (E): CB 28.969 28.969 28.701 0.268 RESID 88 (E): H 7.689 7.689 7.646 0.043 RESID 89 (L): N 118.193 118.193 120.625 -2.432 RESID 89 (L): HA 3.889 3.889 4.136 -0.247 RESID 89 (L): CA 57.963 57.963 56.855 1.108 RESID 89 (L): CB 41.300 41.300 42.037 -0.737 RESID 89 (L): H 7.415 7.415 7.549 -0.134 RESID 90 (I): N 115.471 115.471 120.115 -4.644 RESID 90 (I): HA 3.418 3.418 3.674 -0.256 RESID 90 (I): CA 64.908 64.908 64.122 0.786 RESID 90 (I): CB 37.594 37.594 37.602 -0.008 RESID 90 (I): H 7.718 7.718 7.518 0.200 RESID 91 (D): HA 3.720 3.720 4.505 -0.785 RESID 91 (D): CA 57.664 57.664 56.929 0.735 RESID 91 (D): CB 40.532 40.532 40.239 0.293 RESID 92 (K): N 119.253 119.253 118.457 0.796 RESID 92 (K): CA 58.897 58.897 56.603 2.294 RESID 92 (K): CB 31.988 31.988 31.956 0.032 RESID 92 (K): H 7.869 7.869 7.612 0.257 RESID 93 (K): HA 4.531 4.531 4.033 0.498 RESID 93 (K): CA 55.258 55.258 58.540 -3.282 RESID 93 (K): CB 32.169 32.169 31.974 0.195 RESID 94 (E): N 116.729 116.729 120.735 -4.006 RESID 94 (E): HA 4.133 4.133 4.075 0.058 RESID 94 (E): CA 59.319 59.319 59.009 0.310 RESID 94 (E): CB 27.375 27.375 29.225 -1.850 RESID 94 (E): H 8.393 8.393 7.954 0.439 RESID 95 (V): N 121.696 121.696 117.884 3.812 RESID 95 (V): HA 4.482 4.482 3.813 0.669 RESID 95 (V): CA 66.721 66.721 63.760 2.961 RESID 95 (V): CB 33.894 33.894 32.478 1.416 RESID 95 (V): H 7.923 7.923 7.622 0.301 RESID 97 (P): HA 4.358 4.358 4.652 -0.294 RESID 97 (P): CA 62.607 62.607 62.631 -0.024 RESID 97 (P): CB 31.874 31.874 33.047 -1.173 RESID 98 (Q): N 117.731 117.731 118.713 -0.982 RESID 98 (Q): HA 3.925 3.925 4.079 -0.154 RESID 98 (Q): CA 58.608 58.608 57.973 0.635 RESID 98 (Q): CB 28.521 28.521 28.351 0.170 RESID 98 (Q): H 8.359 8.359 8.628 -0.269 RESID 99 (V): N 121.326 121.326 117.841 3.485 RESID 99 (V): HA 3.420 3.420 3.758 -0.338 RESID 99 (V): CA 66.404 66.404 65.177 1.227 RESID 99 (V): CB 31.619 31.619 31.428 0.191 RESID 99 (V): H 7.901 7.901 8.114 -0.213 RESID 100 (M): N 120.447 120.447 116.393 4.054 RESID 100 (M): HA 3.812 3.812 4.232 -0.420 RESID 100 (M): CA 59.297 59.297 58.153 1.144 RESID 100 (M): CB 32.099 32.099 33.227 -1.128 RESID 100 (M): H 7.509 7.509 7.541 -0.032 RESID 101 (A): N 119.458 119.458 122.035 -2.577 RESID 101 (A): HA 4.210 4.210 4.124 0.086 RESID 101 (A): CA 54.752 54.752 54.530 0.222 RESID 101 (A): CB 17.521 17.521 18.375 -0.854 RESID 101 (A): H 7.889 7.889 7.618 0.271 RESID 102 (A): N 119.627 119.627 120.677 -1.050 RESID 102 (A): HA 3.993 3.993 4.139 -0.146 RESID 102 (A): CA 54.888 54.888 54.504 0.384 RESID 102 (A): CB 17.344 17.344 18.714 -1.370 RESID 102 (A): H 7.563 7.563 8.142 -0.579 RESID 103 (V): N 122.690 122.690 117.701 4.989 RESID 103 (V): HA 4.073 4.073 4.068 0.005 RESID 103 (V): CA 61.685 61.685 64.522 -2.837 RESID 103 (V): CB 33.222 33.222 32.130 1.092 RESID 103 (V): H 8.828 8.828 7.690 1.138 RESID 104 (A): N 128.041 128.041 120.858 7.183 RESID 104 (A): HA 4.269 4.269 4.338 -0.069 RESID 104 (A): CA 52.141 52.141 53.790 -1.649 RESID 104 (A): CB 18.940 18.940 17.854 1.087 RESID 104 (A): H 8.367 8.367 7.483 0.884 RESID 105 (Q): N 120.265 120.265 117.998 2.267 RESID 105 (Q): CA 56.931 56.931 56.714 0.217 RESID 105 (Q): CB 29.020 29.020 29.703 -0.683 RESID 105 (Q): H 8.356 8.356 7.843 0.513 RESID 106 (T): HA 4.320 4.320 4.175 0.145 RESID 106 (T): CA 61.346 61.346 64.021 -2.675 RESID 106 (T): CB 69.293 69.293 69.184 0.109 RESID 107 (E): N 122.706 122.706 118.472 4.234 RESID 107 (E): HA 4.182 4.182 3.948 0.234 RESID 107 (E): CA 56.576 56.576 56.825 -0.249 RESID 107 (E): CB 29.936 29.936 28.996 0.940 RESID 107 (E): H 8.404 8.404 7.843 0.561 RESID 108 (E): N 122.034 122.034 122.629 -0.595 RESID 108 (E): HA 4.161 4.161 4.193 -0.032 RESID 108 (E): CA 56.649 56.649 57.065 -0.416 RESID 108 (E): CB 29.676 29.676 30.313 -0.637 RESID 108 (E): H 7.341 7.341 8.442 -1.101 RESID 109 (I): N 122.151 122.151 119.584 2.567 RESID 109 (I): HA 4.047 4.047 3.941 0.106 RESID 109 (I): CA 61.565 61.565 63.671 -2.106 RESID 109 (I): CB 38.104 38.104 37.706 0.398 RESID 109 (I): H 8.058 8.058 8.645 -0.587 RESID 110 (L): N 122.427 122.427 121.053 1.374 RESID 110 (L): HA 4.276 4.276 4.094 0.182 RESID 110 (L): CA 55.151 55.151 56.448 -1.297 RESID 110 (L): CB 32.255 32.255 40.638 -8.383 RESID 110 (L): H 8.194 8.194 7.840 0.354 RESID 111 (K): HA 4.247 4.247 4.119 0.128 RESID 111 (K): CA 56.137 56.137 58.644 -2.507 RESID 111 (K): CB 32.569 32.569 32.530 0.039 RESID 112 (S): N 116.453 116.453 113.805 2.648 RESID 112 (S): HA 4.175 4.175 4.028 0.147 RESID 112 (S): CA 58.311 58.311 61.510 -3.199 RESID 112 (S): CB 63.441 63.441 62.228 1.213 RESID 112 (S): H 8.204 8.204 8.105 0.099 RESID 113 (N): N 119.747 119.747 120.774 -1.027 RESID 113 (N): HA 4.644 4.644 4.933 -0.289 RESID 113 (N): CA 53.645 53.645 53.713 -0.068 RESID 113 (N): CB 38.646 38.646 39.834 -1.188 RESID 113 (N): H 7.944 7.944 8.333 -0.389 RESID 114 (S): N 115.433 115.433 117.836 -2.403 RESID 114 (S): HA 4.336 4.336 4.836 -0.500 RESID 114 (S): CA 58.711 58.711 57.689 1.022 RESID 114 (S): CB 63.308 63.308 63.365 -0.057 RESID 114 (S): H 7.962 7.962 8.377 -0.415 RESID 115 (Q): N 121.682 121.682 119.120 2.562 RESID 115 (Q): HA 4.274 4.274 3.981 0.293 RESID 115 (Q): CA 56.193 56.193 58.572 -2.379 RESID 115 (Q): CB 28.807 28.807 27.856 0.951 RESID 115 (Q): H 8.207 8.207 8.912 -0.705 RESID 116 (T): N 114.715 114.715 106.989 7.726 RESID 116 (T): HA 4.225 4.225 4.601 -0.376 RESID 116 (T): CA 62.109 62.109 59.387 2.722 RESID 116 (T): CB 69.336 69.336 71.404 -2.068 RESID 116 (T): H 8.062 8.062 7.701 0.361 RESID 117 (D): N 122.602 122.602 119.184 3.418 RESID 117 (D): HA 4.568 4.568 4.480 0.088 RESID 117 (D): CA 54.204 54.204 55.279 -1.075 RESID 117 (D): CB 40.665 40.665 40.110 0.555 RESID 117 (D): H 8.065 8.065 8.752 -0.687 RESID 118 (L): N 122.140 122.140 121.590 0.550 RESID 118 (L): HA 4.155 4.155 4.347 -0.192 RESID 118 (L): CA 55.423 55.423 53.954 1.469 RESID 118 (L): CB 41.873 41.873 40.028 1.845 RESID 118 (L): H 8.085 8.085 7.726 0.359 RESID 119 (E): N 119.672 119.672 122.063 -2.391 RESID 119 (E): HA 4.068 4.068 4.263 -0.195 RESID 119 (E): CA 56.565 56.565 55.732 0.833 RESID 119 (E): CB 29.572 29.572 27.529 2.043 RESID 119 (E): H 8.143 8.143 8.441 -0.298 RESID 120 (H): N 118.301 118.301 118.023 0.278 RESID 120 (H): CA 55.883 55.883 58.508 -2.625 RESID 120 (H): CB 29.270 29.270 29.115 0.155 RESID 120 (H): H 8.107 8.107 8.106 0.001 RESID 121 (H): HA 4.008 4.008 4.618 -0.610 RESID 121 (H): CA 55.166 55.166 56.584 -1.419 RESID 121 (H): CB 28.759 28.759 29.984 -1.225 RESID 122 (H): N 122.407 122.407 117.334 5.073 RESID 122 (H): HA 4.218 4.218 4.737 -0.519 RESID 122 (H): CA 56.081 56.081 53.798 2.283 RESID 122 (H): CB 29.371 29.371 32.132 -2.761 RESID 122 (H): H 8.489 8.489 7.977 0.512 RESID 123 (H): N 122.868 122.868 118.517 4.351 RESID 123 (H): HA 4.387 4.387 4.304 0.083 RESID 123 (H): CA 56.310 56.310 57.171 -0.861 RESID 123 (H): CB 29.502 29.502 29.385 0.117 RESID 123 (H): H 8.596 8.596 8.348 0.248 RESID 124 (H): N 123.734 123.734 123.025 0.709 RESID 124 (H): HA 4.557 4.557 4.821 -0.264 RESID 124 (H): CA 55.385 55.385 54.481 0.904 RESID 124 (H): CB 29.358 29.358 27.813 1.545 RESID 124 (H): H 8.255 8.255 8.202 0.053 N HA C CA CB H RESID 4 (E): -0.689 0.491 ----- 0.300 0.179 -1.361 RESID 5 (L): -8.157 -0.538 ----- -0.435 -1.247 0.269 RESID 6 (S): -3.810 -0.015 ----- -1.482 0.851 0.014 RESID 7 (Q): -5.442 -0.195 ----- -0.299 0.442 1.136 RESID 8 (H): ----- -0.474 ----- -1.037 -0.717 ----- RESID 9 (E): 0.372 -0.135 ----- 0.702 -0.447 -0.957 RESID 10 (R): -0.976 0.047 ----- -0.727 -0.945 0.644 RESID 11 (Y): 1.555 -0.050 ----- -1.221 -0.633 -1.151 RESID 12 (V): -0.235 -0.495 ----- 0.164 -0.591 -0.194 RESID 13 (E): 0.387 0.119 ----- 0.315 0.251 0.448 RESID 14 (Q): -0.434 -0.376 ----- 1.251 1.475 -0.513 RESID 15 (L): 1.540 -0.037 ----- 0.648 -0.291 -0.178 RESID 16 (K): ----- -0.160 ----- -0.026 -0.152 ----- RESID 17 (Q): -0.975 -0.167 ----- -0.242 -0.656 -0.163 RESID 18 (A): -2.882 -0.369 ----- -0.011 -1.170 0.107 RESID 19 (L): -1.117 -0.304 ----- 0.479 -1.019 -0.278 RESID 20 (K): -4.226 -0.184 ----- 0.368 -1.650 0.199 RESID 21 (T): 4.340 -0.102 ----- 0.094 0.516 -0.650 RESID 22 (R): -0.922 -0.110 ----- -1.758 -1.632 -0.502 RESID 23 (G): 0.851 ----- ----- 0.426 ----- 0.082 RESID 24 (V): -6.550 0.171 ----- -0.238 3.717 -0.274 RESID 25 (K): 6.814 0.451 ----- -1.925 0.465 0.351 RESID 26 (V): -0.055 -0.119 ----- -0.128 -0.332 -1.042 RESID 27 (K): -0.741 -0.071 ----- -0.103 -3.653 0.532 RESID 28 (Y): ----- -0.516 ----- -2.500 1.731 ----- RESID 29 (A): -7.376 -0.545 ----- -0.404 -0.826 -0.474 RESID 30 (D): -1.055 -0.082 ----- 0.267 -0.042 -1.746 RESID 31 (L): 3.049 -0.788 ----- 0.009 -1.624 -0.289 RESID 32 (L): 4.832 -0.530 ----- 0.337 -1.461 0.791 RESID 33 (K): -2.637 -0.028 ----- -0.588 -0.106 -0.665 RESID 34 (F): -3.140 ----- ----- -5.104 2.102 -0.402 RESID 35 (F): ----- -0.327 ----- -0.244 -2.323 ----- RESID 36 (D): 0.274 -0.394 ----- -0.639 -1.862 -0.446 RESID 37 (F): 3.218 -0.199 ----- -2.200 0.757 -0.616 RESID 38 (V): -1.153 -0.476 ----- 0.888 -0.531 0.465 RESID 39 (K): ----- -0.469 ----- -0.087 -0.280 ----- RESID 40 (D): ----- -0.083 ----- 0.652 -0.918 ----- RESID 41 (I): 0.410 -0.046 ----- -3.266 -1.047 0.335 RESID 42 (C): 3.011 ----- ----- -0.998 0.030 -0.727 RESID 43 (P): ----- 0.268 ----- 0.105 -0.246 ----- RESID 44 (W): -1.577 -0.251 ----- -1.093 -1.185 -0.998 RESID 45 (F): 6.648 -1.010 ----- 7.299 -2.902 -0.619 RESID 46 (P): ----- -0.099 ----- -0.356 -1.188 ----- RESID 47 (Q): -2.604 -0.184 ----- 0.198 0.702 -2.007 RESID 48 (E): -1.698 -0.189 ----- 1.355 -1.265 -0.584 RESID 49 (G): -3.502 ----- ----- 1.308 ----- -0.902 RESID 50 (T): 1.238 -0.230 ----- 1.504 0.004 0.202 RESID 51 (I): ----- -0.137 ----- -1.136 -3.676 ----- RESID 52 (D): -1.051 -0.080 ----- -1.300 -1.405 -0.999 RESID 53 (I): 1.128 -0.417 ----- 0.175 -2.159 -0.211 RESID 54 (K): 1.544 -0.111 ----- -0.074 -0.544 -0.023 RESID 55 (R): 1.309 0.144 ----- 0.561 -0.290 0.025 RESID 56 (W): -1.858 0.147 ----- -0.658 0.930 -0.296 RESID 57 (R): 2.060 1.122 ----- 0.563 -0.067 1.271 RESID 58 (R): 2.037 ----- ----- 0.192 -0.550 0.052 RESID 59 (V): ----- 0.155 ----- 0.629 -0.786 0.033 RESID 60 (G): -0.698 ----- ----- -1.033 ----- -0.602 RESID 61 (D): 1.140 -0.227 ----- -0.089 -1.146 0.157 RESID 62 (C): 2.257 0.254 ----- -1.169 -0.174 0.370 RESID 63 (F): 1.459 0.018 ----- -2.531 -0.735 1.105 RESID 64 (Q): -1.276 0.266 ----- 0.511 0.168 -0.146 RESID 65 (D): -2.091 0.090 ----- 0.054 -1.316 -0.195 RESID 66 (Y): 1.561 0.406 ----- -0.974 -0.168 -0.604 RESID 67 (Y): 4.439 0.042 ----- 0.122 0.366 0.776 RESID 68 (N): 1.850 -0.071 ----- -0.470 -0.071 0.235 RESID 69 (T): -1.069 -0.321 ----- -0.057 0.977 -0.579 RESID 70 (F): -2.161 0.357 ----- -0.470 2.071 1.112 RESID 71 (G): 1.064 ----- ----- 0.144 ----- 0.471 RESID 72 (P): ----- 0.256 ----- 1.250 0.731 ----- RESID 73 (E): -8.840 -0.151 ----- 0.099 -0.723 0.221 RESID 74 (K): -1.696 -0.026 ----- 0.505 3.071 -0.718 RESID 75 (V): -6.209 0.128 ----- 0.744 -0.332 0.018 RESID 76 (P): ----- 0.022 ----- -1.218 -0.957 ----- RESID 77 (V): -1.037 -0.334 ----- 1.666 -0.546 -0.345 RESID 78 (I): ----- -0.022 ----- -2.763 0.108 0.436 RESID 79 (A): 1.197 -0.113 ----- 0.180 -0.829 -0.045 RESID 80 (F): 0.649 -0.092 ----- 1.826 -1.460 -0.646 RESID 81 (S): 2.091 -0.339 ----- -0.962 -0.137 0.584 RESID 82 (Y): -1.194 -0.012 ----- -4.569 -1.118 0.810 RESID 83 (W): -1.688 ----- ----- -5.135 -0.997 -0.909 RESID 84 (N): ----- 0.154 ----- -0.242 0.737 ----- RESID 85 (L): ----- 0.121 ----- 0.998 -0.004 ----- RESID 86 (I): -2.994 0.001 ----- -2.229 -1.589 0.208 RESID 87 (K): ----- -0.609 ----- 0.960 -0.741 ----- RESID 88 (E): -1.364 -0.495 ----- 0.697 0.268 0.043 RESID 89 (L): -2.432 -0.247 ----- 1.108 -0.737 -0.134 RESID 90 (I): -4.644 -0.256 ----- 0.786 -0.008 0.200 RESID 91 (D): ----- -0.785 ----- 0.735 0.293 ----- RESID 92 (K): 0.796 ----- ----- 2.294 0.032 0.257 RESID 93 (K): ----- 0.498 ----- -3.282 0.195 ----- RESID 94 (E): -4.006 0.058 ----- 0.310 -1.850 0.439 RESID 95 (V): 3.812 0.669 ----- 2.961 1.416 0.301 RESID 97 (P): ----- -0.294 ----- -0.024 -1.173 ----- RESID 98 (Q): -0.982 -0.154 ----- 0.635 0.170 -0.269 RESID 99 (V): 3.485 -0.338 ----- 1.227 0.191 -0.213 RESID 100 (M): 4.054 -0.420 ----- 1.144 -1.128 -0.032 RESID 101 (A): -2.577 0.086 ----- 0.222 -0.854 0.271 RESID 102 (A): -1.050 -0.146 ----- 0.384 -1.370 -0.579 RESID 103 (V): 4.989 0.005 ----- -2.837 1.092 1.138 RESID 104 (A): 7.183 -0.069 ----- -1.649 1.087 0.884 RESID 105 (Q): 2.267 ----- ----- 0.217 -0.683 0.513 RESID 106 (T): ----- 0.145 ----- -2.675 0.109 ----- RESID 107 (E): 4.234 0.234 ----- -0.249 0.940 0.561 RESID 108 (E): -0.595 -0.032 ----- -0.416 -0.637 -1.101 RESID 109 (I): 2.567 0.106 ----- -2.106 0.398 -0.587 RESID 110 (L): 1.374 0.182 ----- -1.297 -8.383 0.354 RESID 111 (K): ----- 0.128 ----- -2.507 0.039 ----- RESID 112 (S): 2.648 0.147 ----- -3.199 1.213 0.099 RESID 113 (N): -1.027 -0.289 ----- -0.068 -1.188 -0.389 RESID 114 (S): -2.403 -0.500 ----- 1.022 -0.057 -0.415 RESID 115 (Q): 2.562 0.293 ----- -2.379 0.951 -0.705 RESID 116 (T): 7.726 -0.376 ----- 2.722 -2.068 0.361 RESID 117 (D): 3.418 0.088 ----- -1.075 0.555 -0.687 RESID 118 (L): 0.550 -0.192 ----- 1.469 1.845 0.359 RESID 119 (E): -2.391 -0.195 ----- 0.833 2.043 -0.298 RESID 120 (H): 0.278 ----- ----- -2.625 0.155 0.001 RESID 121 (H): ----- -0.610 ----- -1.419 -1.225 ----- RESID 122 (H): 5.073 -0.519 ----- 2.283 -2.761 0.512 RESID 123 (H): 4.351 0.083 ----- -0.861 0.117 0.248 RESID 124 (H): 0.709 -0.264 ----- 0.904 1.545 0.053 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 99 Average Difference: -0.082 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 114 Average Difference: 0.102 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 121 Average Difference: 0.243 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 117 Average Difference: 0.363 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 101 Average Difference: 0.087 +/- 0.624 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.475 1.885 RESID 3 (Q): HA 3.888 3.888 4.406 -0.518 RESID 3 (Q): CA 58.742 58.742 56.686 2.056 RESID 3 (Q): CB 28.383 28.383 29.149 -0.766 RESID 3 (Q): H 9.398 9.398 8.203 1.195 RESID 4 (E): N 119.689 119.689 120.716 -1.027 RESID 4 (E): HA 4.674 4.674 4.128 0.546 RESID 4 (E): CA 57.807 57.807 57.870 -0.062 RESID 4 (E): CB 28.700 28.700 28.951 -0.251 RESID 4 (E): H 7.464 7.464 8.853 -1.389 RESID 5 (L): N 114.872 114.872 122.353 -7.481 RESID 5 (L): HA 3.701 3.701 4.104 -0.403 RESID 5 (L): CA 57.738 57.738 57.502 0.235 RESID 5 (L): CB 40.815 40.815 41.869 -1.054 RESID 5 (L): H 8.206 8.206 8.220 -0.014 RESID 6 (S): N 109.762 109.762 113.563 -3.801 RESID 6 (S): HA 4.092 4.092 4.164 -0.072 RESID 6 (S): CA 60.415 60.415 61.367 -0.952 RESID 6 (S): CB 63.391 63.391 62.852 0.538 RESID 6 (S): H 8.253 8.253 7.950 0.303 RESID 7 (Q): N 117.498 117.498 123.082 -5.584 RESID 7 (Q): HA 3.955 3.955 4.084 -0.129 RESID 7 (Q): CA 58.425 58.425 58.466 -0.041 RESID 7 (Q): CB 28.739 28.739 28.402 0.337 RESID 7 (Q): H 8.673 8.673 7.837 0.836 RESID 8 (H): HA 3.797 3.797 4.179 -0.382 RESID 8 (H): CA 59.055 59.055 59.615 -0.560 RESID 8 (H): CB 29.109 29.109 30.280 -1.171 RESID 9 (E): N 120.354 120.354 119.207 1.147 RESID 9 (E): HA 3.959 3.959 4.084 -0.125 RESID 9 (E): CA 60.258 60.258 59.260 0.999 RESID 9 (E): CB 29.227 29.227 29.766 -0.539 RESID 9 (E): H 7.690 7.690 8.457 -0.767 RESID 10 (R): N 118.753 118.753 120.023 -1.270 RESID 10 (R): HA 4.099 4.099 4.111 -0.012 RESID 10 (R): CA 58.221 58.221 59.485 -1.264 RESID 10 (R): CB 29.095 29.095 30.299 -1.204 RESID 10 (R): H 8.928 8.928 7.796 1.132 RESID 11 (Y): N 121.288 121.288 118.986 2.302 RESID 11 (Y): HA 4.189 4.189 4.327 -0.138 RESID 11 (Y): CA 61.236 61.236 61.351 -0.115 RESID 11 (Y): CB 37.861 37.861 38.209 -0.348 RESID 11 (Y): H 7.562 7.562 8.873 -1.311 RESID 12 (V): N 119.304 119.304 119.877 -0.573 RESID 12 (V): HA 3.083 3.083 3.709 -0.626 RESID 12 (V): CA 66.835 66.835 66.829 0.006 RESID 12 (V): CB 31.099 31.099 31.897 -0.798 RESID 12 (V): H 8.075 8.075 8.001 0.074 RESID 13 (E): N 119.685 119.685 120.526 -0.841 RESID 13 (E): HA 4.155 4.155 4.017 0.138 RESID 13 (E): CA 59.425 59.425 59.306 0.118 RESID 13 (E): CB 29.188 29.188 29.238 -0.050 RESID 13 (E): H 8.278 8.278 7.864 0.414 RESID 14 (Q): N 119.682 119.682 119.821 -0.139 RESID 14 (Q): HA 3.656 3.656 4.064 -0.408 RESID 14 (Q): CA 59.969 59.969 58.702 1.267 RESID 14 (Q): CB 29.673 29.673 28.287 1.387 RESID 14 (Q): H 7.653 7.653 8.212 -0.559 RESID 15 (L): N 121.000 121.000 118.600 2.400 RESID 15 (L): HA 3.921 3.921 4.052 -0.131 RESID 15 (L): CA 58.455 58.455 57.188 1.267 RESID 15 (L): CB 40.760 40.760 41.008 -0.248 RESID 15 (L): H 8.402 8.402 8.651 -0.249 RESID 16 (K): HA 3.696 3.696 3.859 -0.163 RESID 16 (K): CA 60.258 60.258 60.431 -0.173 RESID 16 (K): CB 32.135 32.135 32.294 -0.159 RESID 17 (Q): N 117.558 117.558 118.466 -0.908 RESID 17 (Q): HA 3.887 3.887 4.048 -0.161 RESID 17 (Q): CA 58.442 58.442 58.732 -0.290 RESID 17 (Q): CB 28.045 28.045 28.686 -0.640 RESID 17 (Q): H 7.849 7.849 7.966 -0.117 RESID 18 (A): N 120.288 120.288 123.012 -2.724 RESID 18 (A): HA 3.788 3.788 4.148 -0.360 RESID 18 (A): CA 54.893 54.893 54.876 0.017 RESID 18 (A): CB 17.396 17.396 18.614 -1.218 RESID 18 (A): H 8.504 8.504 8.275 0.229 RESID 19 (L): N 116.974 116.974 118.356 -1.382 RESID 19 (L): HA 3.759 3.759 4.049 -0.290 RESID 19 (L): CA 57.552 57.552 56.798 0.754 RESID 19 (L): CB 40.693 40.693 41.795 -1.102 RESID 19 (L): H 8.143 8.143 8.237 -0.094 RESID 20 (K): N 117.776 117.776 121.352 -3.576 RESID 20 (K): HA 3.955 3.955 4.090 -0.135 RESID 20 (K): CA 59.544 59.544 59.646 -0.102 RESID 20 (K): CB 30.486 30.486 32.449 -1.963 RESID 20 (K): H 8.340 8.340 8.125 0.215 RESID 21 (T): N 116.373 116.373 112.315 4.058 RESID 21 (T): HA 4.107 4.107 4.224 -0.117 RESID 21 (T): CA 64.611 64.611 64.513 0.098 RESID 21 (T): CB 68.811 68.811 68.387 0.424 RESID 21 (T): H 7.302 7.302 7.939 -0.637 RESID 22 (R): N 118.647 118.647 119.980 -1.333 RESID 22 (R): HA 4.362 4.362 4.465 -0.103 RESID 22 (R): CA 54.065 54.065 55.681 -1.616 RESID 22 (R): CB 29.528 29.528 30.941 -1.413 RESID 22 (R): H 7.290 7.290 7.668 -0.378 RESID 23 (G): N 108.637 108.637 108.880 -0.243 RESID 23 (G): CA 46.112 46.112 45.545 0.567 RESID 23 (G): H 7.881 7.881 7.724 0.157 RESID 24 (V): N 117.390 117.390 120.655 -3.265 RESID 24 (V): HA 4.014 4.014 4.233 -0.219 RESID 24 (V): CA 61.668 61.668 60.715 0.953 RESID 24 (V): CB 32.372 32.372 29.659 2.713 RESID 24 (V): H 7.333 7.333 7.664 -0.331 RESID 25 (K): N 127.322 127.322 119.515 7.807 RESID 25 (K): HA 4.332 4.332 3.997 0.335 RESID 25 (K): CA 55.762 55.762 57.362 -1.600 RESID 25 (K): CB 31.761 31.761 31.740 0.021 RESID 25 (K): H 8.722 8.722 7.596 1.126 RESID 26 (V): N 120.568 120.568 120.353 0.215 RESID 26 (V): HA 4.078 4.078 4.279 -0.201 RESID 26 (V): CA 60.665 60.665 61.571 -0.906 RESID 26 (V): CB 33.647 33.647 32.979 0.668 RESID 26 (V): H 7.119 7.119 8.302 -1.183 RESID 27 (K): N 125.675 125.675 126.116 -0.441 RESID 27 (K): HA 4.326 4.326 4.377 -0.051 RESID 27 (K): CA 55.411 55.411 55.005 0.406 RESID 27 (K): CB 31.959 31.959 34.185 -2.226 RESID 27 (K): H 8.570 8.570 7.836 0.734 RESID 28 (Y): HA 4.017 4.017 4.488 -0.471 RESID 28 (Y): CA 56.412 56.412 58.615 -2.203 RESID 28 (Y): CB 40.840 40.840 38.922 1.918 RESID 29 (A): N 120.743 120.743 128.200 -7.457 RESID 29 (A): HA 3.668 3.668 4.091 -0.423 RESID 29 (A): CA 54.678 54.678 55.062 -0.384 RESID 29 (A): CB 18.000 18.000 18.816 -0.816 RESID 29 (A): H 8.323 8.323 8.830 -0.507 RESID 30 (D): N 117.202 117.202 118.409 -1.207 RESID 30 (D): HA 4.281 4.281 4.340 -0.059 RESID 30 (D): CA 56.553 56.553 56.175 0.378 RESID 30 (D): CB 39.807 39.807 39.869 -0.062 RESID 30 (D): H 6.872 6.872 8.646 -1.774 RESID 31 (L): N 122.273 122.273 118.487 3.786 RESID 31 (L): HA 3.546 3.546 4.293 -0.747 RESID 31 (L): CA 56.725 56.725 56.596 0.129 RESID 31 (L): CB 40.658 40.658 42.183 -1.525 RESID 31 (L): H 7.433 7.433 7.651 -0.218 RESID 32 (L): N 123.376 123.376 118.761 4.615 RESID 32 (L): HA 3.615 3.615 4.244 -0.629 RESID 32 (L): CA 58.096 58.096 57.698 0.398 RESID 32 (L): CB 40.542 40.542 41.967 -1.425 RESID 32 (L): H 8.727 8.727 7.910 0.817 RESID 33 (K): N 118.078 118.078 120.068 -1.990 RESID 33 (K): HA 4.213 4.213 4.448 -0.235 RESID 33 (K): CA 59.098 59.098 59.225 -0.127 RESID 33 (K): CB 31.890 31.890 31.926 -0.036 RESID 33 (K): H 7.149 7.149 7.476 -0.327 RESID 34 (F): N 117.398 117.398 121.046 -3.648 RESID 34 (F): CA 56.695 56.695 61.738 -5.043 RESID 34 (F): CB 41.219 41.219 38.992 2.227 RESID 34 (F): H 7.633 7.633 8.560 -0.927 RESID 35 (F): HA 3.793 3.793 4.090 -0.297 RESID 35 (F): CA 61.592 61.592 62.038 -0.445 RESID 35 (F): CB 37.014 37.014 39.364 -2.350 RESID 36 (D): N 120.136 120.136 119.349 0.787 RESID 36 (D): HA 4.096 4.096 4.404 -0.308 RESID 36 (D): CA 56.941 56.941 57.036 -0.095 RESID 36 (D): CB 39.104 39.104 40.233 -1.129 RESID 36 (D): H 8.330 8.330 8.441 -0.111 RESID 37 (F): N 121.883 121.883 120.083 1.800 RESID 37 (F): HA 4.258 4.258 4.390 -0.132 RESID 37 (F): CA 59.698 59.698 60.340 -0.642 RESID 37 (F): CB 40.185 40.185 38.916 1.269 RESID 37 (F): H 7.794 7.794 8.522 -0.728 RESID 38 (V): N 118.525 118.525 119.527 -1.002 RESID 38 (V): HA 3.039 3.039 3.570 -0.531 RESID 38 (V): CA 66.882 66.882 65.705 1.177 RESID 38 (V): CB 30.688 30.688 30.923 -0.235 RESID 38 (V): H 8.262 8.262 7.833 0.429 RESID 39 (K): HA 3.456 3.456 3.909 -0.453 RESID 39 (K): CA 59.054 59.054 59.224 -0.170 RESID 39 (K): CB 31.696 31.696 31.974 -0.278 RESID 40 (D): HA 4.445 4.445 4.714 -0.269 RESID 40 (D): CA 56.985 56.985 56.284 0.701 RESID 40 (D): CB 40.692 40.692 41.658 -0.966 RESID 41 (I): N 120.641 120.641 119.169 1.472 RESID 41 (I): HA 4.025 4.025 4.090 -0.065 RESID 41 (I): CA 61.652 61.652 64.681 -3.029 RESID 41 (I): CB 38.064 38.064 39.085 -1.021 RESID 41 (I): H 8.788 8.788 8.312 0.476 RESID 42 (C): N 117.896 117.896 112.956 4.940 RESID 42 (C): CA 56.172 56.172 55.026 1.146 RESID 42 (C): CB 28.324 28.324 27.398 0.925 RESID 42 (C): H 7.180 7.180 7.576 -0.396 RESID 43 (P): HA 4.315 4.315 4.068 0.247 RESID 43 (P): CA 65.003 65.003 64.351 0.652 RESID 43 (P): CB 30.715 30.715 31.337 -0.622 RESID 44 (W): N 113.823 113.823 118.068 -4.245 RESID 44 (W): HA 4.305 4.305 4.444 -0.139 RESID 44 (W): CA 55.398 55.398 57.353 -1.955 RESID 44 (W): CB 27.811 27.811 29.408 -1.597 RESID 44 (W): H 6.591 6.591 6.907 -0.316 RESID 45 (F): N 123.100 123.100 111.065 12.035 RESID 45 (F): HA 4.001 4.001 5.048 -1.047 RESID 45 (F): CA 62.809 62.809 54.684 8.125 RESID 45 (F): CB 34.935 34.935 37.858 -2.923 RESID 45 (F): H 7.239 7.239 7.593 -0.354 RESID 46 (P): HA 4.012 4.012 4.504 -0.492 RESID 46 (P): CA 64.531 64.531 63.843 0.688 RESID 46 (P): CB 30.487 30.487 32.141 -1.654 RESID 47 (Q): N 114.502 114.502 118.279 -3.777 RESID 47 (Q): HA 3.937 3.937 4.157 -0.220 RESID 47 (Q): CA 58.404 58.404 58.125 0.279 RESID 47 (Q): CB 28.320 28.320 27.454 0.866 RESID 47 (Q): H 6.518 6.518 8.427 -1.909 RESID 48 (E): N 117.358 117.358 118.838 -1.480 RESID 48 (E): HA 4.038 4.038 4.253 -0.215 RESID 48 (E): CA 58.172 58.172 56.888 1.284 RESID 48 (E): CB 28.954 28.954 30.288 -1.334 RESID 48 (E): H 7.318 7.318 7.810 -0.492 RESID 49 (G): N 105.534 105.534 107.290 -1.756 RESID 49 (G): CA 47.303 47.303 45.767 1.536 RESID 49 (G): H 7.296 7.296 7.528 -0.232 RESID 50 (T): N 114.069 114.069 113.043 1.026 RESID 50 (T): HA 4.234 4.234 4.337 -0.103 RESID 50 (T): CA 61.683 61.683 60.998 0.685 RESID 50 (T): CB 70.718 70.718 70.455 0.263 RESID 50 (T): H 7.597 7.597 7.692 -0.095 RESID 51 (I): HA 4.125 4.125 4.089 0.036 RESID 51 (I): CA 59.870 59.870 61.900 -2.030 RESID 51 (I): CB 35.288 35.288 38.932 -3.644 RESID 52 (D): N 121.791 121.791 122.507 -0.716 RESID 52 (D): HA 4.623 4.623 4.871 -0.248 RESID 52 (D): CA 51.732 51.732 53.165 -1.433 RESID 52 (D): CB 42.461 42.461 44.603 -2.142 RESID 52 (D): H 7.168 7.168 8.091 -0.923 RESID 53 (I): N 119.537 119.537 118.829 0.708 RESID 53 (I): HA 4.135 4.135 4.621 -0.486 RESID 53 (I): CA 61.796 61.796 62.209 -0.413 RESID 53 (I): CB 37.815 37.815 39.561 -1.746 RESID 53 (I): H 8.336 8.336 8.628 -0.292 RESID 54 (K): N 123.592 123.592 121.535 2.057 RESID 54 (K): HA 4.105 4.105 4.202 -0.097 RESID 54 (K): CA 59.972 59.972 59.949 0.023 RESID 54 (K): CB 31.748 31.748 32.179 -0.431 RESID 54 (K): H 8.104 8.104 8.507 -0.403 RESID 55 (R): N 120.511 120.511 120.239 0.272 RESID 55 (R): HA 4.301 4.301 4.010 0.291 RESID 55 (R): CA 59.903 59.903 59.766 0.137 RESID 55 (R): CB 30.056 30.056 29.386 0.670 RESID 55 (R): H 9.196 9.196 8.452 0.744 RESID 56 (W): N 120.681 120.681 120.863 -0.182 RESID 56 (W): HA 4.703 4.703 4.422 0.281 RESID 56 (W): CA 59.406 59.406 58.974 0.432 RESID 56 (W): CB 30.014 30.014 28.807 1.207 RESID 56 (W): H 8.899 8.899 8.271 0.628 RESID 57 (R): N 122.115 122.115 120.408 1.707 RESID 57 (R): HA 4.407 4.407 3.348 1.059 RESID 57 (R): CA 60.027 60.027 58.356 1.671 RESID 57 (R): CB 29.786 29.786 29.430 0.356 RESID 57 (R): H 9.210 9.210 8.003 1.207 RESID 58 (R): N 120.918 120.918 119.278 1.640 RESID 58 (R): CA 59.845 59.845 59.407 0.438 RESID 58 (R): CB 29.729 29.729 30.046 -0.317 RESID 58 (R): H 7.640 7.640 7.647 -0.007 RESID 59 (V): HA 3.764 3.764 3.660 0.104 RESID 59 (V): CA 66.000 66.000 65.775 0.225 RESID 59 (V): CB 30.832 30.832 31.551 -0.719 RESID 59 (V): H 7.916 7.916 7.583 0.333 RESID 60 (G): N 106.856 106.856 107.084 -0.228 RESID 60 (G): CA 46.081 46.081 46.955 -0.874 RESID 60 (G): H 7.623 7.623 8.247 -0.624 RESID 61 (D): N 123.308 123.308 121.891 1.417 RESID 61 (D): HA 4.225 4.225 4.425 -0.200 RESID 61 (D): CA 56.800 56.800 56.942 -0.142 RESID 61 (D): CB 39.484 39.484 40.683 -1.199 RESID 61 (D): H 8.203 8.203 7.821 0.382 RESID 62 (C): N 120.841 120.841 118.261 2.580 RESID 62 (C): HA 4.238 4.238 4.007 0.231 RESID 62 (C): CA 62.950 62.950 64.180 -1.230 RESID 62 (C): CB 26.503 26.503 26.529 -0.026 RESID 62 (C): H 7.795 7.795 7.513 0.282 RESID 63 (F): N 119.763 119.763 117.984 1.779 RESID 63 (F): HA 4.278 4.278 4.372 -0.094 RESID 63 (F): CA 58.657 58.657 60.991 -2.334 RESID 63 (F): CB 36.990 36.990 37.548 -0.558 RESID 63 (F): H 8.647 8.647 7.628 1.019 RESID 64 (Q): N 118.578 118.578 120.043 -1.465 RESID 64 (Q): HA 4.308 4.308 4.014 0.294 RESID 64 (Q): CA 59.333 59.333 58.759 0.574 RESID 64 (Q): CB 28.579 28.579 28.358 0.221 RESID 64 (Q): H 8.261 8.261 8.413 -0.152 RESID 65 (D): N 119.534 119.534 122.110 -2.576 RESID 65 (D): HA 4.484 4.484 4.346 0.138 RESID 65 (D): CA 57.329 57.329 57.417 -0.088 RESID 65 (D): CB 39.671 39.671 40.937 -1.266 RESID 65 (D): H 8.338 8.338 8.543 -0.205 RESID 66 (Y): N 123.600 123.600 121.884 1.716 RESID 66 (Y): HA 4.502 4.502 4.105 0.397 RESID 66 (Y): CA 61.231 61.231 62.398 -1.167 RESID 66 (Y): CB 38.433 38.433 38.733 -0.300 RESID 66 (Y): H 7.804 7.804 8.360 -0.556 RESID 67 (Y): N 122.825 122.825 118.951 3.874 RESID 67 (Y): HA 3.997 3.997 4.013 -0.016 RESID 67 (Y): CA 61.903 61.903 62.252 -0.349 RESID 67 (Y): CB 38.946 38.946 38.665 0.281 RESID 67 (Y): H 9.100 9.100 8.731 0.369 RESID 68 (N): N 118.826 118.826 117.426 1.400 RESID 68 (N): HA 4.283 4.283 4.522 -0.239 RESID 68 (N): CA 55.432 55.432 55.751 -0.319 RESID 68 (N): CB 37.876 37.876 38.153 -0.277 RESID 68 (N): H 8.853 8.853 8.563 0.290 RESID 69 (T): N 114.242 114.242 113.766 0.476 RESID 69 (T): HA 3.837 3.837 3.795 0.042 RESID 69 (T): CA 65.328 65.328 65.434 -0.106 RESID 69 (T): CB 69.249 69.249 68.517 0.732 RESID 69 (T): H 7.847 7.847 8.095 -0.248 RESID 70 (F): N 117.970 117.970 116.516 1.454 RESID 70 (F): HA 4.564 4.564 4.574 -0.010 RESID 70 (F): CA 58.242 58.242 57.298 0.944 RESID 70 (F): CB 41.074 41.074 39.935 1.139 RESID 70 (F): H 8.489 8.489 7.245 1.244 RESID 71 (G): N 109.516 109.516 106.713 2.803 RESID 71 (G): CA 45.032 45.032 44.072 0.960 RESID 71 (G): H 7.968 7.968 8.108 -0.140 RESID 72 (P): HA 4.711 4.711 4.539 0.172 RESID 72 (P): CA 63.297 63.297 62.785 0.512 RESID 72 (P): CB 31.744 31.744 31.940 -0.196 RESID 73 (E): N 117.720 117.720 125.020 -7.300 RESID 73 (E): HA 3.899 3.899 4.104 -0.205 RESID 73 (E): CA 58.736 58.736 59.063 -0.327 RESID 73 (E): CB 28.863 28.863 30.168 -1.305 RESID 73 (E): H 8.586 8.586 8.914 -0.328 RESID 74 (K): N 116.974 116.974 117.307 -0.333 RESID 74 (K): HA 4.389 4.389 4.434 -0.045 RESID 74 (K): CA 55.185 55.185 56.608 -1.423 RESID 74 (K): CB 34.087 34.087 33.867 0.220 RESID 74 (K): H 7.505 7.505 8.221 -0.716 RESID 75 (V): N 117.309 117.309 121.327 -4.018 RESID 75 (V): HA 4.313 4.313 4.556 -0.243 RESID 75 (V): CA 62.045 62.045 59.675 2.370 RESID 75 (V): CB 31.984 31.984 32.974 -0.990 RESID 75 (V): H 7.402 7.402 7.755 -0.353 RESID 76 (P): HA 4.562 4.562 4.632 -0.070 RESID 76 (P): CA 61.687 61.687 62.865 -1.178 RESID 76 (P): CB 31.731 31.731 32.658 -0.927 RESID 77 (V): N 120.870 120.870 123.671 -2.801 RESID 77 (V): HA 3.828 3.828 4.193 -0.365 RESID 77 (V): CA 65.838 65.838 63.965 1.873 RESID 77 (V): CB 31.387 31.387 32.129 -0.742 RESID 77 (V): H 8.473 8.473 8.796 -0.323 RESID 78 (I): HA 3.852 3.852 3.880 -0.028 RESID 78 (I): CA 61.125 61.125 63.999 -2.874 RESID 78 (I): CB 37.135 37.135 36.899 0.236 RESID 78 (I): H 8.388 8.388 8.114 0.274 RESID 79 (A): N 123.960 123.960 123.887 0.073 RESID 79 (A): HA 3.890 3.890 4.008 -0.118 RESID 79 (A): CA 54.889 54.889 54.723 0.166 RESID 79 (A): CB 17.623 17.623 18.136 -0.513 RESID 79 (A): H 7.953 7.953 7.667 0.286 RESID 80 (F): N 114.330 114.330 114.985 -0.655 RESID 80 (F): HA 4.431 4.431 4.489 -0.058 RESID 80 (F): CA 61.312 61.312 60.262 1.050 RESID 80 (F): CB 37.656 37.656 39.201 -1.545 RESID 80 (F): H 7.499 7.499 8.115 -0.616 RESID 81 (S): N 115.971 115.971 114.433 1.538 RESID 81 (S): HA 4.206 4.206 4.412 -0.206 RESID 81 (S): CA 58.432 58.432 59.770 -1.338 RESID 81 (S): CB 63.575 63.575 63.712 -0.137 RESID 81 (S): H 8.225 8.225 7.559 0.666 RESID 82 (Y): N 121.997 121.997 123.073 -1.076 RESID 82 (Y): HA 4.447 4.447 4.417 0.030 RESID 82 (Y): CA 55.885 55.885 60.834 -4.949 RESID 82 (Y): CB 37.838 37.838 38.758 -0.920 RESID 82 (Y): H 8.378 8.378 7.647 0.731 RESID 83 (W): N 120.268 120.268 121.190 -0.922 RESID 83 (W): CA 57.393 57.393 62.264 -4.871 RESID 83 (W): CB 28.894 28.894 29.904 -1.010 RESID 83 (W): H 8.546 8.546 9.469 -0.923 RESID 84 (N): HA 4.220 4.220 4.302 -0.082 RESID 84 (N): CA 56.629 56.629 56.494 0.135 RESID 84 (N): CB 39.065 39.065 37.708 1.357 RESID 85 (L): HA 4.046 4.046 4.326 -0.280 RESID 85 (L): CA 58.142 58.142 57.200 0.942 RESID 85 (L): CB 41.692 41.692 42.077 -0.385 RESID 86 (I): N 117.000 117.000 119.741 -2.741 RESID 86 (I): HA 3.446 3.446 3.435 0.011 RESID 86 (I): CA 61.283 61.283 63.710 -2.427 RESID 86 (I): CB 34.412 34.412 35.928 -1.516 RESID 86 (I): H 7.882 7.882 7.524 0.358 RESID 87 (K): HA 3.226 3.226 3.756 -0.530 RESID 87 (K): CA 59.996 59.996 58.880 1.116 RESID 87 (K): CB 31.050 31.050 31.596 -0.546 RESID 88 (E): N 116.404 116.404 117.951 -1.547 RESID 88 (E): HA 3.847 3.847 4.320 -0.473 RESID 88 (E): CA 58.911 58.911 58.394 0.517 RESID 88 (E): CB 28.969 28.969 29.003 -0.034 RESID 88 (E): H 7.689 7.689 7.685 0.004 RESID 89 (L): N 118.193 118.193 121.063 -2.870 RESID 89 (L): HA 3.889 3.889 4.137 -0.248 RESID 89 (L): CA 57.963 57.963 56.776 1.187 RESID 89 (L): CB 41.300 41.300 42.103 -0.803 RESID 89 (L): H 7.415 7.415 7.590 -0.175 RESID 90 (I): N 115.471 115.471 120.535 -5.064 RESID 90 (I): HA 3.418 3.418 3.690 -0.272 RESID 90 (I): CA 64.908 64.908 64.195 0.713 RESID 90 (I): CB 37.594 37.594 37.621 -0.027 RESID 90 (I): H 7.718 7.718 7.515 0.203 RESID 91 (D): HA 3.720 3.720 4.514 -0.794 RESID 91 (D): CA 57.664 57.664 56.984 0.680 RESID 91 (D): CB 40.532 40.532 40.045 0.487 RESID 92 (K): N 119.253 119.253 118.767 0.486 RESID 92 (K): CA 58.897 58.897 56.410 2.487 RESID 92 (K): CB 31.988 31.988 31.866 0.122 RESID 92 (K): H 7.869 7.869 7.684 0.185 RESID 93 (K): HA 4.531 4.531 4.032 0.499 RESID 93 (K): CA 55.258 55.258 58.609 -3.351 RESID 93 (K): CB 32.169 32.169 32.038 0.131 RESID 94 (E): N 116.729 116.729 120.824 -4.095 RESID 94 (E): HA 4.133 4.133 4.092 0.041 RESID 94 (E): CA 59.319 59.319 59.103 0.216 RESID 94 (E): CB 27.375 27.375 29.282 -1.907 RESID 94 (E): H 8.393 8.393 7.894 0.499 RESID 95 (V): N 121.696 121.696 117.366 4.330 RESID 95 (V): HA 4.482 4.482 3.859 0.623 RESID 95 (V): CA 66.721 66.721 63.319 3.402 RESID 95 (V): CB 33.894 33.894 32.435 1.459 RESID 95 (V): H 7.923 7.923 7.544 0.379 RESID 97 (P): HA 4.358 4.358 4.750 -0.392 RESID 97 (P): CA 62.607 62.607 61.923 0.684 RESID 97 (P): CB 31.874 31.874 32.614 -0.740 RESID 98 (Q): N 117.731 117.731 119.262 -1.531 RESID 98 (Q): HA 3.925 3.925 4.038 -0.113 RESID 98 (Q): CA 58.608 58.608 58.619 -0.011 RESID 98 (Q): CB 28.521 28.521 27.779 0.742 RESID 98 (Q): H 8.359 8.359 8.834 -0.475 RESID 99 (V): N 121.326 121.326 117.868 3.458 RESID 99 (V): HA 3.420 3.420 3.803 -0.383 RESID 99 (V): CA 66.404 66.404 65.591 0.813 RESID 99 (V): CB 31.619 31.619 30.981 0.638 RESID 99 (V): H 7.901 7.901 8.166 -0.265 RESID 100 (M): N 120.447 120.447 116.341 4.106 RESID 100 (M): HA 3.812 3.812 4.353 -0.541 RESID 100 (M): CA 59.297 59.297 58.223 1.074 RESID 100 (M): CB 32.099 32.099 33.163 -1.064 RESID 100 (M): H 7.509 7.509 7.495 0.014 RESID 101 (A): N 119.458 119.458 121.434 -1.976 RESID 101 (A): HA 4.210 4.210 4.119 0.091 RESID 101 (A): CA 54.752 54.752 54.316 0.436 RESID 101 (A): CB 17.521 17.521 18.471 -0.950 RESID 101 (A): H 7.889 7.889 7.564 0.325 RESID 102 (A): N 119.627 119.627 121.269 -1.642 RESID 102 (A): HA 3.993 3.993 4.097 -0.104 RESID 102 (A): CA 54.888 54.888 54.670 0.218 RESID 102 (A): CB 17.344 17.344 18.304 -0.960 RESID 102 (A): H 7.563 7.563 8.296 -0.733 RESID 103 (V): N 122.690 122.690 118.748 3.942 RESID 103 (V): HA 4.073 4.073 3.859 0.214 RESID 103 (V): CA 61.685 61.685 66.032 -4.347 RESID 103 (V): CB 33.222 33.222 31.046 2.176 RESID 103 (V): H 8.828 8.828 7.979 0.849 RESID 104 (A): N 128.041 128.041 118.922 9.119 RESID 104 (A): HA 4.269 4.269 4.215 0.054 RESID 104 (A): CA 52.141 52.141 54.223 -2.082 RESID 104 (A): CB 18.940 18.940 18.442 0.498 RESID 104 (A): H 8.367 8.367 7.483 0.884 RESID 105 (Q): N 120.265 120.265 114.727 5.538 RESID 105 (Q): CA 56.931 56.931 56.090 0.841 RESID 105 (Q): CB 29.020 29.020 30.310 -1.290 RESID 105 (Q): H 8.356 8.356 7.849 0.507 RESID 106 (T): HA 4.320 4.320 4.437 -0.117 RESID 106 (T): CA 61.346 61.346 62.737 -1.391 RESID 106 (T): CB 69.293 69.293 69.412 -0.119 RESID 107 (E): N 122.706 122.706 120.711 1.995 RESID 107 (E): HA 4.182 4.182 4.239 -0.057 RESID 107 (E): CA 56.576 56.576 58.123 -1.547 RESID 107 (E): CB 29.936 29.936 30.785 -0.849 RESID 107 (E): H 8.404 8.404 7.652 0.752 RESID 108 (E): N 122.034 122.034 115.864 6.170 RESID 108 (E): HA 4.161 4.161 3.967 0.194 RESID 108 (E): CA 56.649 56.649 57.019 -0.370 RESID 108 (E): CB 29.676 29.676 29.643 0.033 RESID 108 (E): H 7.341 7.341 8.318 -0.977 RESID 109 (I): N 122.151 122.151 116.678 5.473 RESID 109 (I): HA 4.047 4.047 4.297 -0.250 RESID 109 (I): CA 61.565 61.565 62.982 -1.417 RESID 109 (I): CB 38.104 38.104 38.065 0.040 RESID 109 (I): H 8.058 8.058 8.768 -0.710 RESID 110 (L): N 122.427 122.427 120.944 1.483 RESID 110 (L): HA 4.276 4.276 4.248 0.028 RESID 110 (L): CA 55.151 55.151 55.776 -0.625 RESID 110 (L): CB 32.255 32.255 40.732 -8.477 RESID 110 (L): H 8.194 8.194 8.045 0.149 RESID 111 (K): HA 4.247 4.247 4.184 0.063 RESID 111 (K): CA 56.137 56.137 57.592 -1.455 RESID 111 (K): CB 32.569 32.569 32.045 0.524 RESID 112 (S): N 116.453 116.453 111.226 5.227 RESID 112 (S): HA 4.175 4.175 4.004 0.171 RESID 112 (S): CA 58.311 58.311 60.293 -1.982 RESID 112 (S): CB 63.441 63.441 62.562 0.879 RESID 112 (S): H 8.204 8.204 8.323 -0.119 RESID 113 (N): N 119.747 119.747 117.217 2.530 RESID 113 (N): HA 4.644 4.644 4.834 -0.190 RESID 113 (N): CA 53.645 53.645 52.270 1.375 RESID 113 (N): CB 38.646 38.646 39.430 -0.784 RESID 113 (N): H 7.944 7.944 7.714 0.230 RESID 114 (S): N 115.433 115.433 114.802 0.631 RESID 114 (S): HA 4.336 4.336 4.425 -0.089 RESID 114 (S): CA 58.711 58.711 59.345 -0.634 RESID 114 (S): CB 63.308 63.308 62.186 1.122 RESID 114 (S): H 7.962 7.962 8.553 -0.591 RESID 115 (Q): N 121.682 121.682 119.492 2.190 RESID 115 (Q): HA 4.274 4.274 4.644 -0.370 RESID 115 (Q): CA 56.193 56.193 55.408 0.785 RESID 115 (Q): CB 28.807 28.807 31.269 -2.462 RESID 115 (Q): H 8.207 8.207 8.300 -0.093 RESID 116 (T): N 114.715 114.715 109.052 5.663 RESID 116 (T): HA 4.225 4.225 4.885 -0.660 RESID 116 (T): CA 62.109 62.109 59.516 2.593 RESID 116 (T): CB 69.336 69.336 72.074 -2.738 RESID 116 (T): H 8.062 8.062 7.848 0.214 RESID 117 (D): N 122.602 122.602 120.997 1.605 RESID 117 (D): HA 4.568 4.568 4.168 0.400 RESID 117 (D): CA 54.204 54.204 56.434 -2.230 RESID 117 (D): CB 40.665 40.665 39.767 0.898 RESID 117 (D): H 8.065 8.065 8.865 -0.800 RESID 118 (L): N 122.140 122.140 119.032 3.108 RESID 118 (L): HA 4.155 4.155 3.793 0.362 RESID 118 (L): CA 55.423 55.423 55.692 -0.269 RESID 118 (L): CB 41.873 41.873 41.638 0.235 RESID 118 (L): H 8.085 8.085 7.740 0.345 RESID 119 (E): N 119.672 119.672 116.503 3.169 RESID 119 (E): HA 4.068 4.068 3.673 0.395 RESID 119 (E): CA 56.565 56.565 58.278 -1.713 RESID 119 (E): CB 29.572 29.572 28.125 1.448 RESID 119 (E): H 8.143 8.143 8.165 -0.022 RESID 120 (H): N 118.301 118.301 119.609 -1.308 RESID 120 (H): CA 55.883 55.883 54.656 1.227 RESID 120 (H): CB 29.270 29.270 29.964 -0.694 RESID 120 (H): H 8.107 8.107 7.949 0.158 RESID 121 (H): HA 4.008 4.008 4.118 -0.110 RESID 121 (H): CA 55.166 55.166 57.327 -2.160 RESID 121 (H): CB 28.759 28.759 27.638 1.121 RESID 122 (H): N 122.407 122.407 122.169 0.238 RESID 122 (H): HA 4.218 4.218 4.726 -0.508 RESID 122 (H): CA 56.081 56.081 53.810 2.271 RESID 122 (H): CB 29.371 29.371 32.258 -2.887 RESID 122 (H): H 8.489 8.489 8.069 0.420 RESID 123 (H): N 122.868 122.868 120.494 2.374 RESID 123 (H): HA 4.387 4.387 4.371 0.016 RESID 123 (H): CA 56.310 56.310 56.570 -0.260 RESID 123 (H): CB 29.502 29.502 28.917 0.585 RESID 123 (H): H 8.596 8.596 8.580 0.016 RESID 124 (H): N 123.734 123.734 124.693 -0.959 RESID 124 (H): HA 4.557 4.557 4.728 -0.171 RESID 124 (H): CA 55.385 55.385 54.466 0.919 RESID 124 (H): CB 29.358 29.358 27.649 1.708 RESID 124 (H): H 8.255 8.255 8.194 0.061 N HA C CA CB H RESID 4 (E): -1.027 0.546 ----- -0.062 -0.251 -1.389 RESID 5 (L): -7.481 -0.403 ----- 0.235 -1.054 -0.014 RESID 6 (S): -3.801 -0.072 ----- -0.952 0.538 0.303 RESID 7 (Q): -5.584 -0.129 ----- -0.041 0.337 0.836 RESID 8 (H): ----- -0.382 ----- -0.560 -1.171 ----- RESID 9 (E): 1.147 -0.125 ----- 0.999 -0.539 -0.767 RESID 10 (R): -1.270 -0.012 ----- -1.264 -1.204 1.132 RESID 11 (Y): 2.302 -0.138 ----- -0.115 -0.348 -1.311 RESID 12 (V): -0.573 -0.626 ----- 0.006 -0.798 0.074 RESID 13 (E): -0.841 0.138 ----- 0.118 -0.050 0.414 RESID 14 (Q): -0.139 -0.408 ----- 1.267 1.387 -0.559 RESID 15 (L): 2.400 -0.131 ----- 1.267 -0.248 -0.249 RESID 16 (K): ----- -0.163 ----- -0.173 -0.159 ----- RESID 17 (Q): -0.908 -0.161 ----- -0.290 -0.640 -0.117 RESID 18 (A): -2.724 -0.360 ----- 0.017 -1.218 0.229 RESID 19 (L): -1.382 -0.290 ----- 0.754 -1.102 -0.094 RESID 20 (K): -3.576 -0.135 ----- -0.102 -1.963 0.215 RESID 21 (T): 4.058 -0.117 ----- 0.098 0.424 -0.637 RESID 22 (R): -1.333 -0.103 ----- -1.616 -1.413 -0.378 RESID 23 (G): -0.243 ----- ----- 0.567 ----- 0.157 RESID 24 (V): -3.265 -0.219 ----- 0.953 2.713 -0.331 RESID 25 (K): 7.807 0.335 ----- -1.600 0.021 1.126 RESID 26 (V): 0.215 -0.201 ----- -0.906 0.668 -1.183 RESID 27 (K): -0.441 -0.051 ----- 0.406 -2.226 0.734 RESID 28 (Y): ----- -0.471 ----- -2.203 1.918 ----- RESID 29 (A): -7.457 -0.423 ----- -0.384 -0.816 -0.507 RESID 30 (D): -1.207 -0.059 ----- 0.378 -0.062 -1.774 RESID 31 (L): 3.786 -0.747 ----- 0.129 -1.525 -0.218 RESID 32 (L): 4.615 -0.629 ----- 0.398 -1.425 0.817 RESID 33 (K): -1.990 -0.235 ----- -0.127 -0.036 -0.327 RESID 34 (F): -3.648 ----- ----- -5.043 2.227 -0.927 RESID 35 (F): ----- -0.297 ----- -0.445 -2.350 ----- RESID 36 (D): 0.787 -0.308 ----- -0.095 -1.129 -0.111 RESID 37 (F): 1.800 -0.132 ----- -0.642 1.269 -0.728 RESID 38 (V): -1.002 -0.531 ----- 1.177 -0.235 0.429 RESID 39 (K): ----- -0.453 ----- -0.170 -0.278 ----- RESID 40 (D): ----- -0.269 ----- 0.701 -0.966 ----- RESID 41 (I): 1.472 -0.065 ----- -3.029 -1.021 0.476 RESID 42 (C): 4.940 ----- ----- 1.146 0.925 -0.396 RESID 43 (P): ----- 0.247 ----- 0.652 -0.622 ----- RESID 44 (W): -4.245 -0.139 ----- -1.955 -1.597 -0.316 RESID 45 (F): 12.035 -1.047 ----- 8.125 -2.923 -0.354 RESID 46 (P): ----- -0.492 ----- 0.688 -1.654 ----- RESID 47 (Q): -3.777 -0.220 ----- 0.279 0.866 -1.909 RESID 48 (E): -1.480 -0.215 ----- 1.284 -1.334 -0.492 RESID 49 (G): -1.756 ----- ----- 1.536 ----- -0.232 RESID 50 (T): 1.026 -0.103 ----- 0.685 0.263 -0.095 RESID 51 (I): ----- 0.036 ----- -2.030 -3.644 ----- RESID 52 (D): -0.716 -0.248 ----- -1.433 -2.142 -0.923 RESID 53 (I): 0.708 -0.486 ----- -0.413 -1.746 -0.292 RESID 54 (K): 2.057 -0.097 ----- 0.023 -0.431 -0.403 RESID 55 (R): 0.272 0.291 ----- 0.137 0.670 0.744 RESID 56 (W): -0.182 0.281 ----- 0.432 1.207 0.628 RESID 57 (R): 1.707 1.059 ----- 1.671 0.356 1.207 RESID 58 (R): 1.640 ----- ----- 0.438 -0.317 -0.007 RESID 59 (V): ----- 0.104 ----- 0.225 -0.719 0.333 RESID 60 (G): -0.228 ----- ----- -0.874 ----- -0.624 RESID 61 (D): 1.417 -0.200 ----- -0.142 -1.199 0.382 RESID 62 (C): 2.580 0.231 ----- -1.230 -0.026 0.282 RESID 63 (F): 1.779 -0.094 ----- -2.334 -0.558 1.019 RESID 64 (Q): -1.465 0.294 ----- 0.574 0.221 -0.152 RESID 65 (D): -2.576 0.138 ----- -0.088 -1.266 -0.205 RESID 66 (Y): 1.716 0.397 ----- -1.167 -0.300 -0.556 RESID 67 (Y): 3.874 -0.016 ----- -0.349 0.281 0.369 RESID 68 (N): 1.400 -0.239 ----- -0.319 -0.277 0.290 RESID 69 (T): 0.476 0.042 ----- -0.106 0.732 -0.248 RESID 70 (F): 1.454 -0.010 ----- 0.944 1.139 1.244 RESID 71 (G): 2.803 ----- ----- 0.960 ----- -0.140 RESID 72 (P): ----- 0.172 ----- 0.512 -0.196 ----- RESID 73 (E): -7.300 -0.205 ----- -0.327 -1.305 -0.328 RESID 74 (K): -0.333 -0.045 ----- -1.423 0.220 -0.716 RESID 75 (V): -4.018 -0.243 ----- 2.370 -0.990 -0.353 RESID 76 (P): ----- -0.070 ----- -1.178 -0.927 ----- RESID 77 (V): -2.801 -0.365 ----- 1.873 -0.742 -0.323 RESID 78 (I): ----- -0.028 ----- -2.874 0.236 0.274 RESID 79 (A): 0.073 -0.118 ----- 0.166 -0.513 0.286 RESID 80 (F): -0.655 -0.058 ----- 1.050 -1.545 -0.616 RESID 81 (S): 1.538 -0.206 ----- -1.338 -0.137 0.666 RESID 82 (Y): -1.076 0.030 ----- -4.949 -0.920 0.731 RESID 83 (W): -0.922 ----- ----- -4.871 -1.010 -0.923 RESID 84 (N): ----- -0.082 ----- 0.135 1.357 ----- RESID 85 (L): ----- -0.280 ----- 0.942 -0.385 ----- RESID 86 (I): -2.741 0.011 ----- -2.427 -1.516 0.358 RESID 87 (K): ----- -0.530 ----- 1.116 -0.546 ----- RESID 88 (E): -1.547 -0.473 ----- 0.517 -0.034 0.004 RESID 89 (L): -2.870 -0.248 ----- 1.187 -0.803 -0.175 RESID 90 (I): -5.064 -0.272 ----- 0.713 -0.027 0.203 RESID 91 (D): ----- -0.794 ----- 0.680 0.487 ----- RESID 92 (K): 0.486 ----- ----- 2.487 0.122 0.185 RESID 93 (K): ----- 0.499 ----- -3.351 0.131 ----- RESID 94 (E): -4.095 0.041 ----- 0.216 -1.907 0.499 RESID 95 (V): 4.330 0.623 ----- 3.402 1.459 0.379 RESID 97 (P): ----- -0.392 ----- 0.684 -0.740 ----- RESID 98 (Q): -1.531 -0.113 ----- -0.011 0.742 -0.475 RESID 99 (V): 3.458 -0.383 ----- 0.813 0.638 -0.265 RESID 100 (M): 4.106 -0.541 ----- 1.074 -1.064 0.014 RESID 101 (A): -1.976 0.091 ----- 0.436 -0.950 0.325 RESID 102 (A): -1.642 -0.104 ----- 0.218 -0.960 -0.733 RESID 103 (V): 3.942 0.214 ----- -4.347 2.176 0.849 RESID 104 (A): 9.119 0.054 ----- -2.082 0.498 0.884 RESID 105 (Q): 5.538 ----- ----- 0.841 -1.290 0.507 RESID 106 (T): ----- -0.117 ----- -1.391 -0.119 ----- RESID 107 (E): 1.995 -0.057 ----- -1.547 -0.849 0.752 RESID 108 (E): 6.170 0.194 ----- -0.370 0.033 -0.977 RESID 109 (I): 5.473 -0.250 ----- -1.417 0.040 -0.710 RESID 110 (L): 1.483 0.028 ----- -0.625 -8.477 0.149 RESID 111 (K): ----- 0.063 ----- -1.455 0.524 ----- RESID 112 (S): 5.227 0.171 ----- -1.982 0.879 -0.119 RESID 113 (N): 2.530 -0.190 ----- 1.375 -0.784 0.230 RESID 114 (S): 0.631 -0.089 ----- -0.634 1.122 -0.591 RESID 115 (Q): 2.190 -0.370 ----- 0.785 -2.462 -0.093 RESID 116 (T): 5.663 -0.660 ----- 2.593 -2.738 0.214 RESID 117 (D): 1.605 0.400 ----- -2.230 0.898 -0.800 RESID 118 (L): 3.108 0.362 ----- -0.269 0.235 0.345 RESID 119 (E): 3.169 0.395 ----- -1.713 1.448 -0.022 RESID 120 (H): -1.308 ----- ----- 1.227 -0.694 0.158 RESID 121 (H): ----- -0.110 ----- -2.160 1.121 ----- RESID 122 (H): 0.238 -0.508 ----- 2.271 -2.887 0.420 RESID 123 (H): 2.374 0.016 ----- -0.260 0.585 0.016 RESID 124 (H): -0.959 -0.171 ----- 0.919 1.708 0.061 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 99 Average Difference: -0.419 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 114 Average Difference: 0.119 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 121 Average Difference: 0.129 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 117 Average Difference: 0.414 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 101 Average Difference: 0.040 +/- 0.633 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.269 2.091 RESID 3 (Q): HA 3.888 3.888 4.284 -0.396 RESID 3 (Q): CA 58.742 58.742 56.922 1.820 RESID 3 (Q): CB 28.383 28.383 28.758 -0.375 RESID 3 (Q): H 9.398 9.398 8.593 0.805 RESID 4 (E): N 119.689 119.689 119.829 -0.140 RESID 4 (E): HA 4.674 4.674 4.161 0.513 RESID 4 (E): CA 57.807 57.807 57.837 -0.030 RESID 4 (E): CB 28.700 28.700 29.262 -0.562 RESID 4 (E): H 7.464 7.464 8.786 -1.322 RESID 5 (L): N 114.872 114.872 121.895 -7.023 RESID 5 (L): HA 3.701 3.701 4.110 -0.409 RESID 5 (L): CA 57.738 57.738 57.924 -0.186 RESID 5 (L): CB 40.815 40.815 41.971 -1.156 RESID 5 (L): H 8.206 8.206 7.555 0.651 RESID 6 (S): N 109.762 109.762 113.352 -3.590 RESID 6 (S): HA 4.092 4.092 4.074 0.018 RESID 6 (S): CA 60.415 60.415 61.897 -1.482 RESID 6 (S): CB 63.391 63.391 62.585 0.806 RESID 6 (S): H 8.253 8.253 7.970 0.283 RESID 7 (Q): N 117.498 117.498 122.564 -5.066 RESID 7 (Q): HA 3.955 3.955 4.148 -0.193 RESID 7 (Q): CA 58.425 58.425 58.707 -0.282 RESID 7 (Q): CB 28.739 28.739 28.732 0.007 RESID 7 (Q): H 8.673 8.673 7.929 0.744 RESID 8 (H): HA 3.797 3.797 4.370 -0.573 RESID 8 (H): CA 59.055 59.055 59.679 -0.624 RESID 8 (H): CB 29.109 29.109 30.106 -0.997 RESID 9 (E): N 120.354 120.354 119.423 0.931 RESID 9 (E): HA 3.959 3.959 4.131 -0.172 RESID 9 (E): CA 60.258 60.258 59.576 0.682 RESID 9 (E): CB 29.227 29.227 29.711 -0.484 RESID 9 (E): H 7.690 7.690 8.448 -0.758 RESID 10 (R): N 118.753 118.753 119.956 -1.203 RESID 10 (R): HA 4.099 4.099 4.059 0.040 RESID 10 (R): CA 58.221 58.221 59.364 -1.143 RESID 10 (R): CB 29.095 29.095 30.163 -1.068 RESID 10 (R): H 8.928 8.928 7.911 1.017 RESID 11 (Y): N 121.288 121.288 119.854 1.434 RESID 11 (Y): HA 4.189 4.189 4.302 -0.113 RESID 11 (Y): CA 61.236 61.236 62.510 -1.274 RESID 11 (Y): CB 37.861 37.861 38.593 -0.732 RESID 11 (Y): H 7.562 7.562 8.863 -1.301 RESID 12 (V): N 119.304 119.304 119.718 -0.414 RESID 12 (V): HA 3.083 3.083 3.726 -0.643 RESID 12 (V): CA 66.835 66.835 66.699 0.136 RESID 12 (V): CB 31.099 31.099 31.768 -0.669 RESID 12 (V): H 8.075 8.075 7.909 0.166 RESID 13 (E): N 119.685 119.685 119.982 -0.297 RESID 13 (E): HA 4.155 4.155 4.028 0.127 RESID 13 (E): CA 59.425 59.425 59.251 0.174 RESID 13 (E): CB 29.188 29.188 29.238 -0.050 RESID 13 (E): H 8.278 8.278 7.908 0.370 RESID 14 (Q): N 119.682 119.682 119.914 -0.232 RESID 14 (Q): HA 3.656 3.656 4.023 -0.367 RESID 14 (Q): CA 59.969 59.969 59.055 0.914 RESID 14 (Q): CB 29.673 29.673 28.606 1.067 RESID 14 (Q): H 7.653 7.653 8.252 -0.599 RESID 15 (L): N 121.000 121.000 118.564 2.436 RESID 15 (L): HA 3.921 3.921 4.189 -0.268 RESID 15 (L): CA 58.455 58.455 57.123 1.332 RESID 15 (L): CB 40.760 40.760 41.228 -0.468 RESID 15 (L): H 8.402 8.402 8.635 -0.233 RESID 16 (K): HA 3.696 3.696 3.891 -0.195 RESID 16 (K): CA 60.258 60.258 60.403 -0.145 RESID 16 (K): CB 32.135 32.135 32.300 -0.165 RESID 17 (Q): N 117.558 117.558 118.502 -0.944 RESID 17 (Q): HA 3.887 3.887 4.079 -0.192 RESID 17 (Q): CA 58.442 58.442 58.713 -0.271 RESID 17 (Q): CB 28.045 28.045 28.742 -0.697 RESID 17 (Q): H 7.849 7.849 8.048 -0.199 RESID 18 (A): N 120.288 120.288 123.101 -2.813 RESID 18 (A): HA 3.788 3.788 4.188 -0.400 RESID 18 (A): CA 54.893 54.893 54.882 0.011 RESID 18 (A): CB 17.396 17.396 18.656 -1.260 RESID 18 (A): H 8.504 8.504 8.293 0.211 RESID 19 (L): N 116.974 116.974 118.371 -1.397 RESID 19 (L): HA 3.759 3.759 4.092 -0.333 RESID 19 (L): CA 57.552 57.552 56.920 0.632 RESID 19 (L): CB 40.693 40.693 41.860 -1.167 RESID 19 (L): H 8.143 8.143 8.384 -0.241 RESID 20 (K): N 117.776 117.776 121.888 -4.112 RESID 20 (K): HA 3.955 3.955 4.087 -0.132 RESID 20 (K): CA 59.544 59.544 59.542 0.002 RESID 20 (K): CB 30.486 30.486 32.444 -1.958 RESID 20 (K): H 8.340 8.340 8.130 0.210 RESID 21 (T): N 116.373 116.373 111.369 5.004 RESID 21 (T): HA 4.107 4.107 4.206 -0.099 RESID 21 (T): CA 64.611 64.611 64.320 0.291 RESID 21 (T): CB 68.811 68.811 68.566 0.245 RESID 21 (T): H 7.302 7.302 7.986 -0.684 RESID 22 (R): N 118.647 118.647 119.593 -0.946 RESID 22 (R): HA 4.362 4.362 4.456 -0.094 RESID 22 (R): CA 54.065 54.065 55.813 -1.748 RESID 22 (R): CB 29.528 29.528 31.002 -1.474 RESID 22 (R): H 7.290 7.290 7.775 -0.485 RESID 23 (G): N 108.637 108.637 107.940 0.697 RESID 23 (G): CA 46.112 46.112 45.557 0.555 RESID 23 (G): H 7.881 7.881 7.720 0.161 RESID 24 (V): N 117.390 117.390 122.415 -5.025 RESID 24 (V): HA 4.014 4.014 3.725 0.289 RESID 24 (V): CA 61.668 61.668 62.793 -1.125 RESID 24 (V): CB 32.372 32.372 29.199 3.173 RESID 24 (V): H 7.333 7.333 7.527 -0.194 RESID 25 (K): N 127.322 127.322 118.616 8.706 RESID 25 (K): HA 4.332 4.332 3.879 0.453 RESID 25 (K): CA 55.762 55.762 57.632 -1.870 RESID 25 (K): CB 31.761 31.761 31.630 0.131 RESID 25 (K): H 8.722 8.722 8.278 0.444 RESID 26 (V): N 120.568 120.568 119.389 1.179 RESID 26 (V): HA 4.078 4.078 4.293 -0.215 RESID 26 (V): CA 60.665 60.665 61.587 -0.922 RESID 26 (V): CB 33.647 33.647 33.490 0.156 RESID 26 (V): H 7.119 7.119 8.264 -1.145 RESID 27 (K): N 125.675 125.675 125.280 0.395 RESID 27 (K): HA 4.326 4.326 4.442 -0.116 RESID 27 (K): CA 55.411 55.411 55.090 0.321 RESID 27 (K): CB 31.959 31.959 34.407 -2.448 RESID 27 (K): H 8.570 8.570 7.898 0.672 RESID 28 (Y): HA 4.017 4.017 4.596 -0.579 RESID 28 (Y): CA 56.412 56.412 58.242 -1.830 RESID 28 (Y): CB 40.840 40.840 39.144 1.696 RESID 29 (A): N 120.743 120.743 128.662 -7.919 RESID 29 (A): HA 3.668 3.668 4.179 -0.511 RESID 29 (A): CA 54.678 54.678 55.151 -0.473 RESID 29 (A): CB 18.000 18.000 19.264 -1.264 RESID 29 (A): H 8.323 8.323 8.883 -0.560 RESID 30 (D): N 117.202 117.202 118.998 -1.796 RESID 30 (D): HA 4.281 4.281 4.343 -0.062 RESID 30 (D): CA 56.553 56.553 56.424 0.129 RESID 30 (D): CB 39.807 39.807 39.859 -0.052 RESID 30 (D): H 6.872 6.872 8.786 -1.914 RESID 31 (L): N 122.273 122.273 119.025 3.248 RESID 31 (L): HA 3.546 3.546 4.298 -0.752 RESID 31 (L): CA 56.725 56.725 56.569 0.156 RESID 31 (L): CB 40.658 40.658 42.222 -1.564 RESID 31 (L): H 7.433 7.433 7.643 -0.210 RESID 32 (L): N 123.376 123.376 119.062 4.314 RESID 32 (L): HA 3.615 3.615 4.127 -0.512 RESID 32 (L): CA 58.096 58.096 57.976 0.120 RESID 32 (L): CB 40.542 40.542 42.122 -1.580 RESID 32 (L): H 8.727 8.727 7.854 0.873 RESID 33 (K): N 118.078 118.078 120.164 -2.086 RESID 33 (K): HA 4.213 4.213 4.362 -0.149 RESID 33 (K): CA 59.098 59.098 59.109 -0.011 RESID 33 (K): CB 31.890 31.890 31.783 0.107 RESID 33 (K): H 7.149 7.149 7.503 -0.354 RESID 34 (F): N 117.398 117.398 121.297 -3.899 RESID 34 (F): CA 56.695 56.695 61.870 -5.175 RESID 34 (F): CB 41.219 41.219 39.252 1.967 RESID 34 (F): H 7.633 7.633 8.636 -1.003 RESID 35 (F): HA 3.793 3.793 4.043 -0.250 RESID 35 (F): CA 61.592 61.592 61.861 -0.269 RESID 35 (F): CB 37.014 37.014 39.386 -2.372 RESID 36 (D): N 120.136 120.136 119.460 0.676 RESID 36 (D): HA 4.096 4.096 4.373 -0.277 RESID 36 (D): CA 56.941 56.941 56.864 0.077 RESID 36 (D): CB 39.104 39.104 40.024 -0.920 RESID 36 (D): H 8.330 8.330 8.699 -0.369 RESID 37 (F): N 121.883 121.883 120.402 1.481 RESID 37 (F): HA 4.258 4.258 4.300 -0.042 RESID 37 (F): CA 59.698 59.698 60.545 -0.847 RESID 37 (F): CB 40.185 40.185 38.740 1.445 RESID 37 (F): H 7.794 7.794 8.372 -0.578 RESID 38 (V): N 118.525 118.525 119.199 -0.674 RESID 38 (V): HA 3.039 3.039 3.641 -0.602 RESID 38 (V): CA 66.882 66.882 65.855 1.027 RESID 38 (V): CB 30.688 30.688 31.045 -0.357 RESID 38 (V): H 8.262 8.262 7.754 0.508 RESID 39 (K): HA 3.456 3.456 3.961 -0.505 RESID 39 (K): CA 59.054 59.054 59.181 -0.127 RESID 39 (K): CB 31.696 31.696 32.052 -0.356 RESID 40 (D): HA 4.445 4.445 4.778 -0.333 RESID 40 (D): CA 56.985 56.985 56.573 0.412 RESID 40 (D): CB 40.692 40.692 41.965 -1.273 RESID 41 (I): N 120.641 120.641 119.175 1.466 RESID 41 (I): HA 4.025 4.025 4.118 -0.093 RESID 41 (I): CA 61.652 61.652 64.958 -3.306 RESID 41 (I): CB 38.064 38.064 39.205 -1.141 RESID 41 (I): H 8.788 8.788 8.401 0.387 RESID 42 (C): N 117.896 117.896 112.940 4.956 RESID 42 (C): CA 56.172 56.172 55.454 0.718 RESID 42 (C): CB 28.324 28.324 28.284 0.040 RESID 42 (C): H 7.180 7.180 7.806 -0.626 RESID 43 (P): HA 4.315 4.315 4.118 0.197 RESID 43 (P): CA 65.003 65.003 65.338 -0.335 RESID 43 (P): CB 30.715 30.715 31.254 -0.539 RESID 44 (W): N 113.823 113.823 116.235 -2.412 RESID 44 (W): HA 4.305 4.305 4.438 -0.133 RESID 44 (W): CA 55.398 55.398 57.307 -1.909 RESID 44 (W): CB 27.811 27.811 29.820 -2.009 RESID 44 (W): H 6.591 6.591 7.614 -1.023 RESID 45 (F): N 123.100 123.100 117.027 6.073 RESID 45 (F): HA 4.001 4.001 5.021 -1.020 RESID 45 (F): CA 62.809 62.809 55.866 6.943 RESID 45 (F): CB 34.935 34.935 38.804 -3.869 RESID 45 (F): H 7.239 7.239 7.767 -0.528 RESID 46 (P): HA 4.012 4.012 4.251 -0.239 RESID 46 (P): CA 64.531 64.531 64.519 0.012 RESID 46 (P): CB 30.487 30.487 31.730 -1.243 RESID 47 (Q): N 114.502 114.502 116.600 -2.098 RESID 47 (Q): HA 3.937 3.937 4.135 -0.198 RESID 47 (Q): CA 58.404 58.404 58.275 0.129 RESID 47 (Q): CB 28.320 28.320 28.183 0.137 RESID 47 (Q): H 6.518 6.518 8.562 -2.044 RESID 48 (E): N 117.358 117.358 118.943 -1.585 RESID 48 (E): HA 4.038 4.038 4.202 -0.164 RESID 48 (E): CA 58.172 58.172 56.770 1.403 RESID 48 (E): CB 28.954 28.954 29.961 -1.007 RESID 48 (E): H 7.318 7.318 7.947 -0.629 RESID 49 (G): N 105.534 105.534 108.867 -3.333 RESID 49 (G): CA 47.303 47.303 45.986 1.317 RESID 49 (G): H 7.296 7.296 7.918 -0.622 RESID 50 (T): N 114.069 114.069 113.738 0.331 RESID 50 (T): HA 4.234 4.234 4.494 -0.260 RESID 50 (T): CA 61.683 61.683 60.522 1.161 RESID 50 (T): CB 70.718 70.718 70.756 -0.038 RESID 50 (T): H 7.597 7.597 7.607 -0.010 RESID 51 (I): HA 4.125 4.125 4.044 0.081 RESID 51 (I): CA 59.870 59.870 61.479 -1.609 RESID 51 (I): CB 35.288 35.288 39.189 -3.901 RESID 52 (D): N 121.791 121.791 123.731 -1.940 RESID 52 (D): HA 4.623 4.623 4.805 -0.182 RESID 52 (D): CA 51.732 51.732 52.910 -1.178 RESID 52 (D): CB 42.461 42.461 42.860 -0.399 RESID 52 (D): H 7.168 7.168 8.222 -1.054 RESID 53 (I): N 119.537 119.537 118.247 1.290 RESID 53 (I): HA 4.135 4.135 4.498 -0.363 RESID 53 (I): CA 61.796 61.796 61.982 -0.186 RESID 53 (I): CB 37.815 37.815 40.139 -2.324 RESID 53 (I): H 8.336 8.336 8.297 0.039 RESID 54 (K): N 123.592 123.592 121.620 1.972 RESID 54 (K): HA 4.105 4.105 4.038 0.067 RESID 54 (K): CA 59.972 59.972 59.803 0.169 RESID 54 (K): CB 31.748 31.748 32.167 -0.419 RESID 54 (K): H 8.104 8.104 8.090 0.014 RESID 55 (R): N 120.511 120.511 119.653 0.858 RESID 55 (R): HA 4.301 4.301 4.095 0.206 RESID 55 (R): CA 59.903 59.903 59.320 0.583 RESID 55 (R): CB 30.056 30.056 30.576 -0.520 RESID 55 (R): H 9.196 9.196 8.977 0.219 RESID 56 (W): N 120.681 120.681 121.946 -1.265 RESID 56 (W): HA 4.703 4.703 4.382 0.321 RESID 56 (W): CA 59.406 59.406 60.187 -0.781 RESID 56 (W): CB 30.014 30.014 28.840 1.174 RESID 56 (W): H 8.899 8.899 8.923 -0.024 RESID 57 (R): N 122.115 122.115 120.309 1.806 RESID 57 (R): HA 4.407 4.407 3.227 1.180 RESID 57 (R): CA 60.027 60.027 58.954 1.073 RESID 57 (R): CB 29.786 29.786 29.427 0.359 RESID 57 (R): H 9.210 9.210 7.828 1.382 RESID 58 (R): N 120.918 120.918 119.305 1.613 RESID 58 (R): CA 59.845 59.845 59.427 0.418 RESID 58 (R): CB 29.729 29.729 30.082 -0.353 RESID 58 (R): H 7.640 7.640 7.537 0.103 RESID 59 (V): HA 3.764 3.764 3.733 0.031 RESID 59 (V): CA 66.000 66.000 65.312 0.688 RESID 59 (V): CB 30.832 30.832 31.173 -0.341 RESID 59 (V): H 7.916 7.916 7.863 0.053 RESID 60 (G): N 106.856 106.856 107.626 -0.770 RESID 60 (G): CA 46.081 46.081 47.397 -1.315 RESID 60 (G): H 7.623 7.623 8.604 -0.981 RESID 61 (D): N 123.308 123.308 122.899 0.409 RESID 61 (D): HA 4.225 4.225 4.902 -0.677 RESID 61 (D): CA 56.800 56.800 57.032 -0.232 RESID 61 (D): CB 39.484 39.484 40.964 -1.480 RESID 61 (D): H 8.203 8.203 8.141 0.062 RESID 62 (C): N 120.841 120.841 118.751 2.090 RESID 62 (C): HA 4.238 4.238 4.047 0.191 RESID 62 (C): CA 62.950 62.950 64.020 -1.070 RESID 62 (C): CB 26.503 26.503 26.692 -0.189 RESID 62 (C): H 7.795 7.795 7.521 0.274 RESID 63 (F): N 119.763 119.763 118.656 1.107 RESID 63 (F): HA 4.278 4.278 4.309 -0.031 RESID 63 (F): CA 58.657 58.657 60.865 -2.208 RESID 63 (F): CB 36.990 36.990 38.044 -1.054 RESID 63 (F): H 8.647 8.647 7.542 1.105 RESID 64 (Q): N 118.578 118.578 119.761 -1.183 RESID 64 (Q): HA 4.308 4.308 4.112 0.196 RESID 64 (Q): CA 59.333 59.333 58.456 0.877 RESID 64 (Q): CB 28.579 28.579 27.975 0.604 RESID 64 (Q): H 8.261 8.261 8.433 -0.172 RESID 65 (D): N 119.534 119.534 121.567 -2.033 RESID 65 (D): HA 4.484 4.484 4.454 0.030 RESID 65 (D): CA 57.329 57.329 56.839 0.490 RESID 65 (D): CB 39.671 39.671 40.832 -1.161 RESID 65 (D): H 8.338 8.338 8.523 -0.185 RESID 66 (Y): N 123.600 123.600 122.217 1.383 RESID 66 (Y): HA 4.502 4.502 3.953 0.549 RESID 66 (Y): CA 61.231 61.231 62.182 -0.951 RESID 66 (Y): CB 38.433 38.433 38.537 -0.104 RESID 66 (Y): H 7.804 7.804 8.324 -0.520 RESID 67 (Y): N 122.825 122.825 117.980 4.845 RESID 67 (Y): HA 3.997 3.997 4.230 -0.233 RESID 67 (Y): CA 61.903 61.903 61.411 0.492 RESID 67 (Y): CB 38.946 38.946 38.595 0.351 RESID 67 (Y): H 9.100 9.100 8.012 1.088 RESID 68 (N): N 118.826 118.826 117.253 1.573 RESID 68 (N): HA 4.283 4.283 4.287 -0.004 RESID 68 (N): CA 55.432 55.432 56.060 -0.628 RESID 68 (N): CB 37.876 37.876 38.284 -0.408 RESID 68 (N): H 8.853 8.853 8.631 0.222 RESID 69 (T): N 114.242 114.242 115.060 -0.818 RESID 69 (T): HA 3.837 3.837 4.035 -0.198 RESID 69 (T): CA 65.328 65.328 65.105 0.224 RESID 69 (T): CB 69.249 69.249 68.400 0.849 RESID 69 (T): H 7.847 7.847 7.995 -0.148 RESID 70 (F): N 117.970 117.970 118.712 -0.742 RESID 70 (F): HA 4.564 4.564 4.382 0.182 RESID 70 (F): CA 58.242 58.242 57.851 0.391 RESID 70 (F): CB 41.074 41.074 38.400 2.674 RESID 70 (F): H 8.489 8.489 7.134 1.355 RESID 71 (G): N 109.516 109.516 108.347 1.169 RESID 71 (G): CA 45.032 45.032 44.791 0.241 RESID 71 (G): H 7.968 7.968 7.486 0.482 RESID 72 (P): HA 4.711 4.711 4.372 0.339 RESID 72 (P): CA 63.297 63.297 62.239 1.058 RESID 72 (P): CB 31.744 31.744 31.223 0.521 RESID 73 (E): N 117.720 117.720 126.669 -8.949 RESID 73 (E): HA 3.899 3.899 4.043 -0.144 RESID 73 (E): CA 58.736 58.736 58.642 0.094 RESID 73 (E): CB 28.863 28.863 29.571 -0.708 RESID 73 (E): H 8.586 8.586 8.421 0.165 RESID 74 (K): N 116.974 116.974 118.835 -1.861 RESID 74 (K): HA 4.389 4.389 4.392 -0.003 RESID 74 (K): CA 55.185 55.185 54.760 0.425 RESID 74 (K): CB 34.087 34.087 30.912 3.175 RESID 74 (K): H 7.505 7.505 8.197 -0.692 RESID 75 (V): N 117.309 117.309 123.318 -6.009 RESID 75 (V): HA 4.313 4.313 4.188 0.125 RESID 75 (V): CA 62.045 62.045 61.248 0.797 RESID 75 (V): CB 31.984 31.984 32.295 -0.311 RESID 75 (V): H 7.402 7.402 7.399 0.003 RESID 76 (P): HA 4.562 4.562 4.543 0.019 RESID 76 (P): CA 61.687 61.687 62.679 -0.992 RESID 76 (P): CB 31.731 31.731 32.541 -0.810 RESID 77 (V): N 120.870 120.870 121.524 -0.654 RESID 77 (V): HA 3.828 3.828 4.169 -0.341 RESID 77 (V): CA 65.838 65.838 64.209 1.629 RESID 77 (V): CB 31.387 31.387 31.745 -0.358 RESID 77 (V): H 8.473 8.473 8.818 -0.345 RESID 78 (I): HA 3.852 3.852 3.833 0.019 RESID 78 (I): CA 61.125 61.125 64.107 -2.982 RESID 78 (I): CB 37.135 37.135 36.905 0.230 RESID 78 (I): H 8.388 8.388 7.991 0.397 RESID 79 (A): N 123.960 123.960 123.473 0.487 RESID 79 (A): HA 3.890 3.890 3.906 -0.016 RESID 79 (A): CA 54.889 54.889 54.439 0.450 RESID 79 (A): CB 17.623 17.623 18.390 -0.767 RESID 79 (A): H 7.953 7.953 7.958 -0.005 RESID 80 (F): N 114.330 114.330 113.979 0.351 RESID 80 (F): HA 4.431 4.431 4.522 -0.091 RESID 80 (F): CA 61.312 61.312 59.909 1.403 RESID 80 (F): CB 37.656 37.656 39.318 -1.662 RESID 80 (F): H 7.499 7.499 8.169 -0.670 RESID 81 (S): N 115.971 115.971 113.963 2.008 RESID 81 (S): HA 4.206 4.206 4.466 -0.260 RESID 81 (S): CA 58.432 58.432 59.103 -0.671 RESID 81 (S): CB 63.575 63.575 63.945 -0.370 RESID 81 (S): H 8.225 8.225 7.813 0.412 RESID 82 (Y): N 121.997 121.997 124.338 -2.341 RESID 82 (Y): HA 4.447 4.447 4.279 0.168 RESID 82 (Y): CA 55.885 55.885 60.213 -4.328 RESID 82 (Y): CB 37.838 37.838 38.193 -0.354 RESID 82 (Y): H 8.378 8.378 7.576 0.802 RESID 83 (W): N 120.268 120.268 117.752 2.516 RESID 83 (W): CA 57.393 57.393 60.469 -3.076 RESID 83 (W): CB 28.894 28.894 28.015 0.879 RESID 83 (W): H 8.546 8.546 8.272 0.274 RESID 84 (N): HA 4.220 4.220 4.486 -0.266 RESID 84 (N): CA 56.629 56.629 56.815 -0.186 RESID 84 (N): CB 39.065 39.065 37.868 1.197 RESID 85 (L): HA 4.046 4.046 4.424 -0.378 RESID 85 (L): CA 58.142 58.142 56.908 1.234 RESID 85 (L): CB 41.692 41.692 42.130 -0.438 RESID 86 (I): N 117.000 117.000 120.209 -3.209 RESID 86 (I): HA 3.446 3.446 3.533 -0.087 RESID 86 (I): CA 61.283 61.283 63.857 -2.574 RESID 86 (I): CB 34.412 34.412 36.204 -1.792 RESID 86 (I): H 7.882 7.882 7.853 0.029 RESID 87 (K): HA 3.226 3.226 4.085 -0.859 RESID 87 (K): CA 59.996 59.996 59.338 0.658 RESID 87 (K): CB 31.050 31.050 32.322 -1.272 RESID 88 (E): N 116.404 116.404 117.992 -1.588 RESID 88 (E): HA 3.847 3.847 4.415 -0.569 RESID 88 (E): CA 58.911 58.911 58.444 0.467 RESID 88 (E): CB 28.969 28.969 29.083 -0.114 RESID 88 (E): H 7.689 7.689 7.899 -0.210 RESID 89 (L): N 118.193 118.193 121.616 -3.423 RESID 89 (L): HA 3.889 3.889 4.199 -0.310 RESID 89 (L): CA 57.963 57.963 56.679 1.284 RESID 89 (L): CB 41.300 41.300 42.141 -0.841 RESID 89 (L): H 7.415 7.415 7.511 -0.096 RESID 90 (I): N 115.471 115.471 120.644 -5.173 RESID 90 (I): HA 3.418 3.418 3.658 -0.240 RESID 90 (I): CA 64.908 64.908 64.165 0.743 RESID 90 (I): CB 37.594 37.594 37.611 -0.017 RESID 90 (I): H 7.718 7.718 7.597 0.121 RESID 91 (D): HA 3.720 3.720 4.505 -0.785 RESID 91 (D): CA 57.664 57.664 56.648 1.016 RESID 91 (D): CB 40.532 40.532 40.031 0.501 RESID 92 (K): N 119.253 119.253 118.632 0.621 RESID 92 (K): CA 58.897 58.897 56.583 2.314 RESID 92 (K): CB 31.988 31.988 31.974 0.015 RESID 92 (K): H 7.869 7.869 7.747 0.122 RESID 93 (K): HA 4.531 4.531 3.972 0.559 RESID 93 (K): CA 55.258 55.258 59.080 -3.822 RESID 93 (K): CB 32.169 32.169 32.191 -0.022 RESID 94 (E): N 116.729 116.729 119.693 -2.964 RESID 94 (E): HA 4.133 4.133 4.173 -0.040 RESID 94 (E): CA 59.319 59.319 58.442 0.877 RESID 94 (E): CB 27.375 27.375 28.845 -1.470 RESID 94 (E): H 8.393 8.393 8.054 0.339 RESID 95 (V): N 121.696 121.696 118.155 3.541 RESID 95 (V): HA 4.482 4.482 3.892 0.590 RESID 95 (V): CA 66.721 66.721 63.314 3.407 RESID 95 (V): CB 33.894 33.894 32.513 1.381 RESID 95 (V): H 7.923 7.923 7.660 0.263 RESID 97 (P): HA 4.358 4.358 4.477 -0.119 RESID 97 (P): CA 62.607 62.607 62.500 0.107 RESID 97 (P): CB 31.874 31.874 32.653 -0.779 RESID 98 (Q): N 117.731 117.731 118.868 -1.137 RESID 98 (Q): HA 3.925 3.925 4.065 -0.140 RESID 98 (Q): CA 58.608 58.608 58.012 0.596 RESID 98 (Q): CB 28.521 28.521 27.828 0.693 RESID 98 (Q): H 8.359 8.359 8.269 0.090 RESID 99 (V): N 121.326 121.326 118.028 3.298 RESID 99 (V): HA 3.420 3.420 3.733 -0.313 RESID 99 (V): CA 66.404 66.404 65.482 0.922 RESID 99 (V): CB 31.619 31.619 31.407 0.212 RESID 99 (V): H 7.901 7.901 8.254 -0.353 RESID 100 (M): N 120.447 120.447 116.112 4.335 RESID 100 (M): HA 3.812 3.812 4.406 -0.594 RESID 100 (M): CA 59.297 59.297 56.108 3.189 RESID 100 (M): CB 32.099 32.099 32.331 -0.232 RESID 100 (M): H 7.509 7.509 7.597 -0.088 RESID 101 (A): N 119.458 119.458 121.241 -1.783 RESID 101 (A): HA 4.210 4.210 4.253 -0.043 RESID 101 (A): CA 54.752 54.752 54.106 0.646 RESID 101 (A): CB 17.521 17.521 18.767 -1.246 RESID 101 (A): H 7.889 7.889 7.524 0.365 RESID 102 (A): N 119.627 119.627 121.087 -1.460 RESID 102 (A): HA 3.993 3.993 4.186 -0.193 RESID 102 (A): CA 54.888 54.888 54.099 0.789 RESID 102 (A): CB 17.344 17.344 18.472 -1.128 RESID 102 (A): H 7.563 7.563 8.335 -0.772 RESID 103 (V): N 122.690 122.690 118.675 4.015 RESID 103 (V): HA 4.073 4.073 3.873 0.200 RESID 103 (V): CA 61.685 61.685 65.757 -4.072 RESID 103 (V): CB 33.222 33.222 31.020 2.201 RESID 103 (V): H 8.828 8.828 7.924 0.904 RESID 104 (A): N 128.041 128.041 119.285 8.756 RESID 104 (A): HA 4.269 4.269 4.413 -0.144 RESID 104 (A): CA 52.141 52.141 53.838 -1.697 RESID 104 (A): CB 18.940 18.940 18.623 0.317 RESID 104 (A): H 8.367 8.367 7.460 0.907 RESID 105 (Q): N 120.265 120.265 116.075 4.190 RESID 105 (Q): CA 56.931 56.931 57.085 -0.154 RESID 105 (Q): CB 29.020 29.020 30.488 -1.468 RESID 105 (Q): H 8.356 8.356 7.932 0.424 RESID 106 (T): HA 4.320 4.320 4.419 -0.099 RESID 106 (T): CA 61.346 61.346 63.613 -2.267 RESID 106 (T): CB 69.293 69.293 68.987 0.306 RESID 107 (E): N 122.706 122.706 120.992 1.714 RESID 107 (E): HA 4.182 4.182 4.176 0.006 RESID 107 (E): CA 56.576 56.576 58.510 -1.934 RESID 107 (E): CB 29.936 29.936 30.357 -0.421 RESID 107 (E): H 8.404 8.404 7.859 0.545 RESID 108 (E): N 122.034 122.034 116.739 5.295 RESID 108 (E): HA 4.161 4.161 3.989 0.172 RESID 108 (E): CA 56.649 56.649 58.625 -1.976 RESID 108 (E): CB 29.676 29.676 28.747 0.929 RESID 108 (E): H 7.341 7.341 8.049 -0.708 RESID 109 (I): N 122.151 122.151 122.670 -0.519 RESID 109 (I): HA 4.047 4.047 3.753 0.294 RESID 109 (I): CA 61.565 61.565 62.232 -0.667 RESID 109 (I): CB 38.104 38.104 37.121 0.983 RESID 109 (I): H 8.058 8.058 8.287 -0.229 RESID 110 (L): N 122.427 122.427 114.677 7.750 RESID 110 (L): HA 4.276 4.276 3.883 0.393 RESID 110 (L): CA 55.151 55.151 55.751 -0.600 RESID 110 (L): CB 32.255 32.255 40.280 -8.025 RESID 110 (L): H 8.194 8.194 8.006 0.188 RESID 111 (K): HA 4.247 4.247 4.311 -0.064 RESID 111 (K): CA 56.137 56.137 55.545 0.592 RESID 111 (K): CB 32.569 32.569 31.939 0.630 RESID 112 (S): N 116.453 116.453 120.805 -4.352 RESID 112 (S): HA 4.175 4.175 4.259 -0.084 RESID 112 (S): CA 58.311 58.311 61.143 -2.832 RESID 112 (S): CB 63.441 63.441 63.861 -0.420 RESID 112 (S): H 8.204 8.204 8.615 -0.411 RESID 113 (N): N 119.747 119.747 117.472 2.275 RESID 113 (N): HA 4.644 4.644 4.805 -0.161 RESID 113 (N): CA 53.645 53.645 52.121 1.524 RESID 113 (N): CB 38.646 38.646 38.774 -0.128 RESID 113 (N): H 7.944 7.944 7.516 0.428 RESID 114 (S): N 115.433 115.433 116.408 -0.975 RESID 114 (S): HA 4.336 4.336 4.377 -0.041 RESID 114 (S): CA 58.711 58.711 59.484 -0.773 RESID 114 (S): CB 63.308 63.308 61.102 2.206 RESID 114 (S): H 7.962 7.962 8.656 -0.695 RESID 115 (Q): N 121.682 121.682 120.013 1.669 RESID 115 (Q): HA 4.274 4.274 4.412 -0.138 RESID 115 (Q): CA 56.193 56.193 55.675 0.518 RESID 115 (Q): CB 28.807 28.807 30.484 -1.677 RESID 115 (Q): H 8.207 8.207 8.235 -0.028 RESID 116 (T): N 114.715 114.715 109.130 5.585 RESID 116 (T): HA 4.225 4.225 4.436 -0.211 RESID 116 (T): CA 62.109 62.109 61.337 0.772 RESID 116 (T): CB 69.336 69.336 71.196 -1.860 RESID 116 (T): H 8.062 8.062 7.712 0.350 RESID 117 (D): N 122.602 122.602 122.524 0.078 RESID 117 (D): HA 4.568 4.568 4.323 0.245 RESID 117 (D): CA 54.204 54.204 56.709 -2.505 RESID 117 (D): CB 40.665 40.665 39.962 0.703 RESID 117 (D): H 8.065 8.065 8.807 -0.742 RESID 118 (L): N 122.140 122.140 119.182 2.958 RESID 118 (L): HA 4.155 4.155 4.329 -0.174 RESID 118 (L): CA 55.423 55.423 54.444 0.979 RESID 118 (L): CB 41.873 41.873 41.533 0.340 RESID 118 (L): H 8.085 8.085 7.429 0.656 RESID 119 (E): N 119.672 119.672 116.772 2.900 RESID 119 (E): HA 4.068 4.068 3.901 0.167 RESID 119 (E): CA 56.565 56.565 57.193 -0.628 RESID 119 (E): CB 29.572 29.572 27.641 1.931 RESID 119 (E): H 8.143 8.143 7.735 0.408 RESID 120 (H): N 118.301 118.301 116.691 1.610 RESID 120 (H): CA 55.883 55.883 57.003 -1.120 RESID 120 (H): CB 29.270 29.270 28.698 0.573 RESID 120 (H): H 8.107 8.107 8.578 -0.471 RESID 121 (H): HA 4.008 4.008 4.789 -0.781 RESID 121 (H): CA 55.166 55.166 56.362 -1.196 RESID 121 (H): CB 28.759 28.759 30.462 -1.703 RESID 122 (H): N 122.407 122.407 117.762 4.645 RESID 122 (H): HA 4.218 4.218 4.641 -0.423 RESID 122 (H): CA 56.081 56.081 53.439 2.642 RESID 122 (H): CB 29.371 29.371 32.997 -3.626 RESID 122 (H): H 8.489 8.489 8.123 0.366 RESID 123 (H): N 122.868 122.868 118.217 4.651 RESID 123 (H): HA 4.387 4.387 4.319 0.068 RESID 123 (H): CA 56.310 56.310 57.348 -1.038 RESID 123 (H): CB 29.502 29.502 29.317 0.185 RESID 123 (H): H 8.596 8.596 8.363 0.233 RESID 124 (H): N 123.734 123.734 122.501 1.233 RESID 124 (H): HA 4.557 4.557 4.880 -0.323 RESID 124 (H): CA 55.385 55.385 54.127 1.258 RESID 124 (H): CB 29.358 29.358 28.467 0.891 RESID 124 (H): H 8.255 8.255 8.005 0.250 N HA C CA CB H RESID 4 (E): -0.140 0.513 ----- -0.030 -0.562 -1.322 RESID 5 (L): -7.023 -0.409 ----- -0.186 -1.156 0.651 RESID 6 (S): -3.590 0.018 ----- -1.482 0.806 0.283 RESID 7 (Q): -5.066 -0.193 ----- -0.282 0.007 0.744 RESID 8 (H): ----- -0.573 ----- -0.624 -0.997 ----- RESID 9 (E): 0.931 -0.172 ----- 0.682 -0.484 -0.758 RESID 10 (R): -1.203 0.040 ----- -1.143 -1.068 1.017 RESID 11 (Y): 1.434 -0.113 ----- -1.274 -0.732 -1.301 RESID 12 (V): -0.414 -0.643 ----- 0.136 -0.669 0.166 RESID 13 (E): -0.297 0.127 ----- 0.174 -0.050 0.370 RESID 14 (Q): -0.232 -0.367 ----- 0.914 1.067 -0.599 RESID 15 (L): 2.436 -0.268 ----- 1.332 -0.468 -0.233 RESID 16 (K): ----- -0.195 ----- -0.145 -0.165 ----- RESID 17 (Q): -0.944 -0.192 ----- -0.271 -0.697 -0.199 RESID 18 (A): -2.813 -0.400 ----- 0.011 -1.260 0.211 RESID 19 (L): -1.397 -0.333 ----- 0.632 -1.167 -0.241 RESID 20 (K): -4.112 -0.132 ----- 0.002 -1.958 0.210 RESID 21 (T): 5.004 -0.099 ----- 0.291 0.245 -0.684 RESID 22 (R): -0.946 -0.094 ----- -1.748 -1.474 -0.485 RESID 23 (G): 0.697 ----- ----- 0.555 ----- 0.161 RESID 24 (V): -5.025 0.289 ----- -1.125 3.173 -0.194 RESID 25 (K): 8.706 0.453 ----- -1.870 0.131 0.444 RESID 26 (V): 1.179 -0.215 ----- -0.922 0.156 -1.145 RESID 27 (K): 0.395 -0.116 ----- 0.321 -2.448 0.672 RESID 28 (Y): ----- -0.579 ----- -1.830 1.696 ----- RESID 29 (A): -7.919 -0.511 ----- -0.473 -1.264 -0.560 RESID 30 (D): -1.796 -0.062 ----- 0.129 -0.052 -1.914 RESID 31 (L): 3.248 -0.752 ----- 0.156 -1.564 -0.210 RESID 32 (L): 4.314 -0.512 ----- 0.120 -1.580 0.873 RESID 33 (K): -2.086 -0.149 ----- -0.011 0.107 -0.354 RESID 34 (F): -3.899 ----- ----- -5.175 1.967 -1.003 RESID 35 (F): ----- -0.250 ----- -0.269 -2.372 ----- RESID 36 (D): 0.676 -0.277 ----- 0.077 -0.920 -0.369 RESID 37 (F): 1.481 -0.042 ----- -0.847 1.445 -0.578 RESID 38 (V): -0.674 -0.602 ----- 1.027 -0.357 0.508 RESID 39 (K): ----- -0.505 ----- -0.127 -0.356 ----- RESID 40 (D): ----- -0.333 ----- 0.412 -1.273 ----- RESID 41 (I): 1.466 -0.093 ----- -3.306 -1.141 0.387 RESID 42 (C): 4.956 ----- ----- 0.718 0.040 -0.626 RESID 43 (P): ----- 0.197 ----- -0.335 -0.539 ----- RESID 44 (W): -2.412 -0.133 ----- -1.909 -2.009 -1.023 RESID 45 (F): 6.073 -1.020 ----- 6.943 -3.869 -0.528 RESID 46 (P): ----- -0.239 ----- 0.012 -1.243 ----- RESID 47 (Q): -2.098 -0.198 ----- 0.129 0.137 -2.044 RESID 48 (E): -1.585 -0.164 ----- 1.403 -1.007 -0.629 RESID 49 (G): -3.333 ----- ----- 1.317 ----- -0.622 RESID 50 (T): 0.331 -0.260 ----- 1.161 -0.038 -0.010 RESID 51 (I): ----- 0.081 ----- -1.609 -3.901 ----- RESID 52 (D): -1.940 -0.182 ----- -1.178 -0.399 -1.054 RESID 53 (I): 1.290 -0.363 ----- -0.186 -2.324 0.039 RESID 54 (K): 1.972 0.067 ----- 0.169 -0.419 0.014 RESID 55 (R): 0.858 0.206 ----- 0.583 -0.520 0.219 RESID 56 (W): -1.265 0.321 ----- -0.781 1.174 -0.024 RESID 57 (R): 1.806 1.180 ----- 1.073 0.359 1.382 RESID 58 (R): 1.613 ----- ----- 0.418 -0.353 0.103 RESID 59 (V): ----- 0.031 ----- 0.688 -0.341 0.053 RESID 60 (G): -0.770 ----- ----- -1.315 ----- -0.981 RESID 61 (D): 0.409 -0.677 ----- -0.232 -1.480 0.062 RESID 62 (C): 2.090 0.191 ----- -1.070 -0.189 0.274 RESID 63 (F): 1.107 -0.031 ----- -2.208 -1.054 1.105 RESID 64 (Q): -1.183 0.196 ----- 0.877 0.604 -0.172 RESID 65 (D): -2.033 0.030 ----- 0.490 -1.161 -0.185 RESID 66 (Y): 1.383 0.549 ----- -0.951 -0.104 -0.520 RESID 67 (Y): 4.845 -0.233 ----- 0.492 0.351 1.088 RESID 68 (N): 1.573 -0.004 ----- -0.628 -0.408 0.222 RESID 69 (T): -0.818 -0.198 ----- 0.224 0.849 -0.148 RESID 70 (F): -0.742 0.182 ----- 0.391 2.674 1.355 RESID 71 (G): 1.169 ----- ----- 0.241 ----- 0.482 RESID 72 (P): ----- 0.339 ----- 1.058 0.521 ----- RESID 73 (E): -8.949 -0.144 ----- 0.094 -0.708 0.165 RESID 74 (K): -1.861 -0.003 ----- 0.425 3.175 -0.692 RESID 75 (V): -6.009 0.125 ----- 0.797 -0.311 0.003 RESID 76 (P): ----- 0.019 ----- -0.992 -0.810 ----- RESID 77 (V): -0.654 -0.341 ----- 1.629 -0.358 -0.345 RESID 78 (I): ----- 0.019 ----- -2.982 0.230 0.397 RESID 79 (A): 0.487 -0.016 ----- 0.450 -0.767 -0.005 RESID 80 (F): 0.351 -0.091 ----- 1.403 -1.662 -0.670 RESID 81 (S): 2.008 -0.260 ----- -0.671 -0.370 0.412 RESID 82 (Y): -2.341 0.168 ----- -4.328 -0.354 0.802 RESID 83 (W): 2.516 ----- ----- -3.076 0.879 0.274 RESID 84 (N): ----- -0.266 ----- -0.186 1.197 ----- RESID 85 (L): ----- -0.378 ----- 1.234 -0.438 ----- RESID 86 (I): -3.209 -0.087 ----- -2.574 -1.792 0.029 RESID 87 (K): ----- -0.859 ----- 0.658 -1.272 ----- RESID 88 (E): -1.588 -0.569 ----- 0.467 -0.114 -0.210 RESID 89 (L): -3.423 -0.310 ----- 1.284 -0.841 -0.096 RESID 90 (I): -5.173 -0.240 ----- 0.743 -0.017 0.121 RESID 91 (D): ----- -0.785 ----- 1.016 0.501 ----- RESID 92 (K): 0.621 ----- ----- 2.314 0.015 0.122 RESID 93 (K): ----- 0.559 ----- -3.822 -0.022 ----- RESID 94 (E): -2.964 -0.040 ----- 0.877 -1.470 0.339 RESID 95 (V): 3.541 0.590 ----- 3.407 1.381 0.263 RESID 97 (P): ----- -0.119 ----- 0.107 -0.779 ----- RESID 98 (Q): -1.137 -0.140 ----- 0.596 0.693 0.090 RESID 99 (V): 3.298 -0.313 ----- 0.922 0.212 -0.353 RESID 100 (M): 4.335 -0.594 ----- 3.189 -0.232 -0.088 RESID 101 (A): -1.783 -0.043 ----- 0.646 -1.246 0.365 RESID 102 (A): -1.460 -0.193 ----- 0.789 -1.128 -0.772 RESID 103 (V): 4.015 0.200 ----- -4.072 2.201 0.904 RESID 104 (A): 8.756 -0.144 ----- -1.697 0.317 0.907 RESID 105 (Q): 4.190 ----- ----- -0.154 -1.468 0.424 RESID 106 (T): ----- -0.099 ----- -2.267 0.306 ----- RESID 107 (E): 1.714 0.006 ----- -1.934 -0.421 0.545 RESID 108 (E): 5.295 0.172 ----- -1.976 0.929 -0.708 RESID 109 (I): -0.519 0.294 ----- -0.667 0.983 -0.229 RESID 110 (L): 7.750 0.393 ----- -0.600 -8.025 0.188 RESID 111 (K): ----- -0.064 ----- 0.592 0.630 ----- RESID 112 (S): -4.352 -0.084 ----- -2.832 -0.420 -0.411 RESID 113 (N): 2.275 -0.161 ----- 1.524 -0.128 0.428 RESID 114 (S): -0.975 -0.041 ----- -0.773 2.206 -0.695 RESID 115 (Q): 1.669 -0.138 ----- 0.518 -1.677 -0.028 RESID 116 (T): 5.585 -0.211 ----- 0.772 -1.860 0.350 RESID 117 (D): 0.078 0.245 ----- -2.505 0.703 -0.742 RESID 118 (L): 2.958 -0.174 ----- 0.979 0.340 0.656 RESID 119 (E): 2.900 0.167 ----- -0.628 1.931 0.408 RESID 120 (H): 1.610 ----- ----- -1.120 0.573 -0.471 RESID 121 (H): ----- -0.781 ----- -1.196 -1.703 ----- RESID 122 (H): 4.645 -0.423 ----- 2.642 -3.626 0.366 RESID 123 (H): 4.651 0.068 ----- -1.038 0.185 0.233 RESID 124 (H): 1.233 -0.323 ----- 1.258 0.891 0.250 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 99 Average Difference: -0.281 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 114 Average Difference: 0.118 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.594 ppm Count: 121 Average Difference: 0.158 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 117 Average Difference: 0.376 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 101 Average Difference: 0.042 +/- 0.641 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.225 2.135 RESID 3 (Q): HA 3.888 3.888 4.467 -0.579 RESID 3 (Q): CA 58.742 58.742 56.543 2.199 RESID 3 (Q): CB 28.383 28.383 29.159 -0.776 RESID 3 (Q): H 9.398 9.398 8.358 1.040 RESID 4 (E): N 119.689 119.689 120.238 -0.549 RESID 4 (E): HA 4.674 4.674 4.161 0.513 RESID 4 (E): CA 57.807 57.807 58.173 -0.366 RESID 4 (E): CB 28.700 28.700 28.929 -0.229 RESID 4 (E): H 7.464 7.464 8.840 -1.376 RESID 5 (L): N 114.872 114.872 121.587 -6.715 RESID 5 (L): HA 3.701 3.701 4.105 -0.404 RESID 5 (L): CA 57.738 57.738 57.821 -0.083 RESID 5 (L): CB 40.815 40.815 42.000 -1.185 RESID 5 (L): H 8.206 8.206 7.732 0.474 RESID 6 (S): N 109.762 109.762 113.257 -3.495 RESID 6 (S): HA 4.092 4.092 4.098 -0.006 RESID 6 (S): CA 60.415 60.415 61.944 -1.529 RESID 6 (S): CB 63.391 63.391 62.577 0.814 RESID 6 (S): H 8.253 8.253 8.257 -0.004 RESID 7 (Q): N 117.498 117.498 122.504 -5.006 RESID 7 (Q): HA 3.955 3.955 4.185 -0.230 RESID 7 (Q): CA 58.425 58.425 58.666 -0.241 RESID 7 (Q): CB 28.739 28.739 28.540 0.199 RESID 7 (Q): H 8.673 8.673 8.010 0.663 RESID 8 (H): HA 3.797 3.797 4.339 -0.542 RESID 8 (H): CA 59.055 59.055 59.747 -0.692 RESID 8 (H): CB 29.109 29.109 30.193 -1.084 RESID 9 (E): N 120.354 120.354 119.696 0.658 RESID 9 (E): HA 3.959 3.959 4.245 -0.286 RESID 9 (E): CA 60.258 60.258 58.654 1.604 RESID 9 (E): CB 29.227 29.227 29.379 -0.152 RESID 9 (E): H 7.690 7.690 8.512 -0.822 RESID 10 (R): N 118.753 118.753 120.401 -1.648 RESID 10 (R): HA 4.099 4.099 4.042 0.057 RESID 10 (R): CA 58.221 58.221 59.585 -1.364 RESID 10 (R): CB 29.095 29.095 30.126 -1.031 RESID 10 (R): H 8.928 8.928 8.185 0.743 RESID 11 (Y): N 121.288 121.288 119.112 2.176 RESID 11 (Y): HA 4.189 4.189 4.270 -0.081 RESID 11 (Y): CA 61.236 61.236 62.346 -1.110 RESID 11 (Y): CB 37.861 37.861 38.586 -0.724 RESID 11 (Y): H 7.562 7.562 8.653 -1.091 RESID 12 (V): N 119.304 119.304 119.707 -0.403 RESID 12 (V): HA 3.083 3.083 3.619 -0.536 RESID 12 (V): CA 66.835 66.835 66.661 0.174 RESID 12 (V): CB 31.099 31.099 31.741 -0.642 RESID 12 (V): H 8.075 8.075 7.781 0.294 RESID 13 (E): N 119.685 119.685 119.827 -0.142 RESID 13 (E): HA 4.155 4.155 4.021 0.134 RESID 13 (E): CA 59.425 59.425 59.371 0.054 RESID 13 (E): CB 29.188 29.188 29.239 -0.051 RESID 13 (E): H 8.278 8.278 7.977 0.301 RESID 14 (Q): N 119.682 119.682 119.875 -0.193 RESID 14 (Q): HA 3.656 3.656 4.041 -0.385 RESID 14 (Q): CA 59.969 59.969 58.650 1.319 RESID 14 (Q): CB 29.673 29.673 28.270 1.403 RESID 14 (Q): H 7.653 7.653 8.195 -0.542 RESID 15 (L): N 121.000 121.000 118.524 2.476 RESID 15 (L): HA 3.921 3.921 4.091 -0.170 RESID 15 (L): CA 58.455 58.455 56.901 1.554 RESID 15 (L): CB 40.760 40.760 40.955 -0.195 RESID 15 (L): H 8.402 8.402 8.638 -0.236 RESID 16 (K): HA 3.696 3.696 3.865 -0.169 RESID 16 (K): CA 60.258 60.258 60.446 -0.188 RESID 16 (K): CB 32.135 32.135 32.279 -0.144 RESID 17 (Q): N 117.558 117.558 118.326 -0.768 RESID 17 (Q): HA 3.887 3.887 4.049 -0.162 RESID 17 (Q): CA 58.442 58.442 58.657 -0.215 RESID 17 (Q): CB 28.045 28.045 28.664 -0.619 RESID 17 (Q): H 7.849 7.849 7.983 -0.134 RESID 18 (A): N 120.288 120.288 123.056 -2.768 RESID 18 (A): HA 3.788 3.788 4.144 -0.356 RESID 18 (A): CA 54.893 54.893 54.845 0.048 RESID 18 (A): CB 17.396 17.396 18.573 -1.177 RESID 18 (A): H 8.504 8.504 7.934 0.570 RESID 19 (L): N 116.974 116.974 118.420 -1.446 RESID 19 (L): HA 3.759 3.759 4.033 -0.274 RESID 19 (L): CA 57.552 57.552 56.985 0.567 RESID 19 (L): CB 40.693 40.693 41.727 -1.034 RESID 19 (L): H 8.143 8.143 8.232 -0.089 RESID 20 (K): N 117.776 117.776 121.447 -3.671 RESID 20 (K): HA 3.955 3.955 4.007 -0.052 RESID 20 (K): CA 59.544 59.544 59.718 -0.174 RESID 20 (K): CB 30.486 30.486 32.419 -1.933 RESID 20 (K): H 8.340 8.340 8.193 0.147 RESID 21 (T): N 116.373 116.373 111.907 4.466 RESID 21 (T): HA 4.107 4.107 4.253 -0.146 RESID 21 (T): CA 64.611 64.611 64.407 0.204 RESID 21 (T): CB 68.811 68.811 68.422 0.388 RESID 21 (T): H 7.302 7.302 7.806 -0.504 RESID 22 (R): N 118.647 118.647 119.867 -1.220 RESID 22 (R): HA 4.362 4.362 4.457 -0.095 RESID 22 (R): CA 54.065 54.065 55.889 -1.824 RESID 22 (R): CB 29.528 29.528 31.039 -1.511 RESID 22 (R): H 7.290 7.290 7.855 -0.565 RESID 23 (G): N 108.637 108.637 107.588 1.049 RESID 23 (G): CA 46.112 46.112 45.932 0.180 RESID 23 (G): H 7.881 7.881 7.702 0.179 RESID 24 (V): N 117.390 117.390 120.293 -2.903 RESID 24 (V): HA 4.014 4.014 3.860 0.154 RESID 24 (V): CA 61.668 61.668 63.797 -2.129 RESID 24 (V): CB 32.372 32.372 31.169 1.203 RESID 24 (V): H 7.333 7.333 7.770 -0.437 RESID 25 (K): N 127.322 127.322 115.079 12.243 RESID 25 (K): HA 4.332 4.332 3.851 0.481 RESID 25 (K): CA 55.762 55.762 57.418 -1.656 RESID 25 (K): CB 31.761 31.761 31.577 0.184 RESID 25 (K): H 8.722 8.722 7.875 0.847 RESID 26 (V): N 120.568 120.568 120.267 0.301 RESID 26 (V): HA 4.078 4.078 4.268 -0.190 RESID 26 (V): CA 60.665 60.665 60.929 -0.264 RESID 26 (V): CB 33.647 33.647 32.965 0.682 RESID 26 (V): H 7.119 7.119 8.203 -1.084 RESID 27 (K): N 125.675 125.675 124.050 1.625 RESID 27 (K): HA 4.326 4.326 4.330 -0.004 RESID 27 (K): CA 55.411 55.411 54.828 0.583 RESID 27 (K): CB 31.959 31.959 34.422 -2.463 RESID 27 (K): H 8.570 8.570 8.044 0.526 RESID 28 (Y): HA 4.017 4.017 4.539 -0.522 RESID 28 (Y): CA 56.412 56.412 58.578 -2.167 RESID 28 (Y): CB 40.840 40.840 38.718 2.122 RESID 29 (A): N 120.743 120.743 128.429 -7.686 RESID 29 (A): HA 3.668 3.668 4.129 -0.461 RESID 29 (A): CA 54.678 54.678 55.001 -0.323 RESID 29 (A): CB 18.000 18.000 18.847 -0.847 RESID 29 (A): H 8.323 8.323 8.741 -0.418 RESID 30 (D): N 117.202 117.202 118.476 -1.274 RESID 30 (D): HA 4.281 4.281 4.422 -0.141 RESID 30 (D): CA 56.553 56.553 56.379 0.174 RESID 30 (D): CB 39.807 39.807 39.445 0.362 RESID 30 (D): H 6.872 6.872 8.882 -2.010 RESID 31 (L): N 122.273 122.273 118.981 3.292 RESID 31 (L): HA 3.546 3.546 4.309 -0.763 RESID 31 (L): CA 56.725 56.725 56.628 0.097 RESID 31 (L): CB 40.658 40.658 42.224 -1.566 RESID 31 (L): H 7.433 7.433 7.606 -0.173 RESID 32 (L): N 123.376 123.376 118.544 4.832 RESID 32 (L): HA 3.615 3.615 4.224 -0.609 RESID 32 (L): CA 58.096 58.096 57.825 0.271 RESID 32 (L): CB 40.542 40.542 41.097 -0.555 RESID 32 (L): H 8.727 8.727 7.875 0.852 RESID 33 (K): N 118.078 118.078 120.358 -2.280 RESID 33 (K): HA 4.213 4.213 4.184 0.029 RESID 33 (K): CA 59.098 59.098 58.700 0.398 RESID 33 (K): CB 31.890 31.890 32.017 -0.127 RESID 33 (K): H 7.149 7.149 7.792 -0.643 RESID 34 (F): N 117.398 117.398 121.824 -4.426 RESID 34 (F): CA 56.695 56.695 61.968 -5.273 RESID 34 (F): CB 41.219 41.219 39.105 2.114 RESID 34 (F): H 7.633 7.633 8.297 -0.664 RESID 35 (F): HA 3.793 3.793 4.106 -0.313 RESID 35 (F): CA 61.592 61.592 61.928 -0.336 RESID 35 (F): CB 37.014 37.014 39.351 -2.337 RESID 36 (D): N 120.136 120.136 119.588 0.548 RESID 36 (D): HA 4.096 4.096 4.455 -0.359 RESID 36 (D): CA 56.941 56.941 57.642 -0.701 RESID 36 (D): CB 39.104 39.104 41.219 -2.115 RESID 36 (D): H 8.330 8.330 8.496 -0.166 RESID 37 (F): N 121.883 121.883 120.781 1.102 RESID 37 (F): HA 4.258 4.258 4.309 -0.051 RESID 37 (F): CA 59.698 59.698 61.438 -1.740 RESID 37 (F): CB 40.185 40.185 39.145 1.040 RESID 37 (F): H 7.794 7.794 8.330 -0.536 RESID 38 (V): N 118.525 118.525 118.597 -0.072 RESID 38 (V): HA 3.039 3.039 3.360 -0.321 RESID 38 (V): CA 66.882 66.882 66.093 0.789 RESID 38 (V): CB 30.688 30.688 31.229 -0.541 RESID 38 (V): H 8.262 8.262 7.673 0.589 RESID 39 (K): HA 3.456 3.456 3.912 -0.456 RESID 39 (K): CA 59.054 59.054 59.392 -0.338 RESID 39 (K): CB 31.696 31.696 32.037 -0.341 RESID 40 (D): HA 4.445 4.445 4.636 -0.191 RESID 40 (D): CA 56.985 56.985 56.819 0.166 RESID 40 (D): CB 40.692 40.692 41.641 -0.949 RESID 41 (I): N 120.641 120.641 120.106 0.535 RESID 41 (I): HA 4.025 4.025 3.825 0.200 RESID 41 (I): CA 61.652 61.652 64.704 -3.051 RESID 41 (I): CB 38.064 38.064 38.480 -0.416 RESID 41 (I): H 8.788 8.788 8.051 0.737 RESID 42 (C): N 117.896 117.896 114.843 3.053 RESID 42 (C): CA 56.172 56.172 55.698 0.474 RESID 42 (C): CB 28.324 28.324 27.819 0.505 RESID 42 (C): H 7.180 7.180 7.373 -0.193 RESID 43 (P): HA 4.315 4.315 4.259 0.056 RESID 43 (P): CA 65.003 65.003 64.921 0.082 RESID 43 (P): CB 30.715 30.715 31.619 -0.904 RESID 44 (W): N 113.823 113.823 119.738 -5.915 RESID 44 (W): HA 4.305 4.305 4.548 -0.243 RESID 44 (W): CA 55.398 55.398 57.938 -2.540 RESID 44 (W): CB 27.811 27.811 30.409 -2.598 RESID 44 (W): H 6.591 6.591 8.050 -1.459 RESID 45 (F): N 123.100 123.100 112.657 10.443 RESID 45 (F): HA 4.001 4.001 4.859 -0.858 RESID 45 (F): CA 62.809 62.809 53.978 8.831 RESID 45 (F): CB 34.935 34.935 37.248 -2.312 RESID 45 (F): H 7.239 7.239 7.907 -0.668 RESID 46 (P): HA 4.012 4.012 4.259 -0.247 RESID 46 (P): CA 64.531 64.531 63.826 0.705 RESID 46 (P): CB 30.487 30.487 32.002 -1.515 RESID 47 (Q): N 114.502 114.502 118.219 -3.717 RESID 47 (Q): HA 3.937 3.937 4.047 -0.110 RESID 47 (Q): CA 58.404 58.404 58.083 0.321 RESID 47 (Q): CB 28.320 28.320 27.306 1.014 RESID 47 (Q): H 6.518 6.518 8.396 -1.878 RESID 48 (E): N 117.358 117.358 119.289 -1.931 RESID 48 (E): HA 4.038 4.038 4.223 -0.185 RESID 48 (E): CA 58.172 58.172 57.065 1.107 RESID 48 (E): CB 28.954 28.954 30.259 -1.306 RESID 48 (E): H 7.318 7.318 7.730 -0.412 RESID 49 (G): N 105.534 105.534 107.470 -1.936 RESID 49 (G): CA 47.303 47.303 45.338 1.965 RESID 49 (G): H 7.296 7.296 7.847 -0.551 RESID 50 (T): N 114.069 114.069 113.156 0.913 RESID 50 (T): HA 4.234 4.234 4.491 -0.257 RESID 50 (T): CA 61.683 61.683 60.260 1.423 RESID 50 (T): CB 70.718 70.718 70.614 0.104 RESID 50 (T): H 7.597 7.597 7.678 -0.081 RESID 51 (I): HA 4.125 4.125 4.239 -0.114 RESID 51 (I): CA 59.870 59.870 60.752 -0.882 RESID 51 (I): CB 35.288 35.288 39.010 -3.722 RESID 52 (D): N 121.791 121.791 126.768 -4.977 RESID 52 (D): HA 4.623 4.623 4.822 -0.199 RESID 52 (D): CA 51.732 51.732 52.695 -0.963 RESID 52 (D): CB 42.461 42.461 44.358 -1.897 RESID 52 (D): H 7.168 7.168 8.314 -1.146 RESID 53 (I): N 119.537 119.537 119.351 0.186 RESID 53 (I): HA 4.135 4.135 4.673 -0.538 RESID 53 (I): CA 61.796 61.796 61.920 -0.124 RESID 53 (I): CB 37.815 37.815 40.105 -2.291 RESID 53 (I): H 8.336 8.336 8.498 -0.162 RESID 54 (K): N 123.592 123.592 121.859 1.733 RESID 54 (K): HA 4.105 4.105 4.105 -0.000 RESID 54 (K): CA 59.972 59.972 60.283 -0.311 RESID 54 (K): CB 31.748 31.748 32.365 -0.617 RESID 54 (K): H 8.104 8.104 8.165 -0.061 RESID 55 (R): N 120.511 120.511 117.960 2.551 RESID 55 (R): HA 4.301 4.301 4.079 0.222 RESID 55 (R): CA 59.903 59.903 58.901 1.002 RESID 55 (R): CB 30.056 30.056 29.649 0.407 RESID 55 (R): H 9.196 9.196 7.923 1.274 RESID 56 (W): N 120.681 120.681 123.419 -2.738 RESID 56 (W): HA 4.703 4.703 4.358 0.345 RESID 56 (W): CA 59.406 59.406 59.445 -0.039 RESID 56 (W): CB 30.014 30.014 28.789 1.225 RESID 56 (W): H 8.899 8.899 7.908 0.991 RESID 57 (R): N 122.115 122.115 120.427 1.688 RESID 57 (R): HA 4.407 4.407 3.214 1.193 RESID 57 (R): CA 60.027 60.027 59.316 0.711 RESID 57 (R): CB 29.786 29.786 29.573 0.213 RESID 57 (R): H 9.210 9.210 7.921 1.289 RESID 58 (R): N 120.918 120.918 119.303 1.615 RESID 58 (R): CA 59.845 59.845 59.342 0.503 RESID 58 (R): CB 29.729 29.729 29.971 -0.242 RESID 58 (R): H 7.640 7.640 7.556 0.084 RESID 59 (V): HA 3.764 3.764 3.794 -0.030 RESID 59 (V): CA 66.000 66.000 65.172 0.828 RESID 59 (V): CB 30.832 30.832 31.195 -0.363 RESID 59 (V): H 7.916 7.916 7.645 0.271 RESID 60 (G): N 106.856 106.856 108.137 -1.281 RESID 60 (G): CA 46.081 46.081 47.470 -1.389 RESID 60 (G): H 7.623 7.623 8.607 -0.984 RESID 61 (D): N 123.308 123.308 122.373 0.935 RESID 61 (D): HA 4.225 4.225 4.758 -0.533 RESID 61 (D): CA 56.800 56.800 56.876 -0.076 RESID 61 (D): CB 39.484 39.484 40.564 -1.080 RESID 61 (D): H 8.203 8.203 8.217 -0.014 RESID 62 (C): N 120.841 120.841 118.708 2.133 RESID 62 (C): HA 4.238 4.238 3.994 0.244 RESID 62 (C): CA 62.950 62.950 63.970 -1.020 RESID 62 (C): CB 26.503 26.503 26.730 -0.227 RESID 62 (C): H 7.795 7.795 7.520 0.275 RESID 63 (F): N 119.763 119.763 118.589 1.174 RESID 63 (F): HA 4.278 4.278 4.339 -0.061 RESID 63 (F): CA 58.657 58.657 61.450 -2.792 RESID 63 (F): CB 36.990 36.990 38.223 -1.233 RESID 63 (F): H 8.647 8.647 7.705 0.942 RESID 64 (Q): N 118.578 118.578 120.016 -1.438 RESID 64 (Q): HA 4.308 4.308 4.079 0.229 RESID 64 (Q): CA 59.333 59.333 58.353 0.980 RESID 64 (Q): CB 28.579 28.579 27.341 1.238 RESID 64 (Q): H 8.261 8.261 8.249 0.012 RESID 65 (D): N 119.534 119.534 121.279 -1.745 RESID 65 (D): HA 4.484 4.484 4.375 0.109 RESID 65 (D): CA 57.329 57.329 56.929 0.400 RESID 65 (D): CB 39.671 39.671 40.897 -1.226 RESID 65 (D): H 8.338 8.338 8.365 -0.027 RESID 66 (Y): N 123.600 123.600 122.199 1.401 RESID 66 (Y): HA 4.502 4.502 4.126 0.376 RESID 66 (Y): CA 61.231 61.231 62.371 -1.140 RESID 66 (Y): CB 38.433 38.433 38.581 -0.149 RESID 66 (Y): H 7.804 7.804 8.525 -0.721 RESID 67 (Y): N 122.825 122.825 119.058 3.767 RESID 67 (Y): HA 3.997 3.997 3.972 0.025 RESID 67 (Y): CA 61.903 61.903 60.862 1.041 RESID 67 (Y): CB 38.946 38.946 38.364 0.582 RESID 67 (Y): H 9.100 9.100 8.415 0.685 RESID 68 (N): N 118.826 118.826 116.623 2.203 RESID 68 (N): HA 4.283 4.283 4.154 0.129 RESID 68 (N): CA 55.432 55.432 55.526 -0.094 RESID 68 (N): CB 37.876 37.876 38.361 -0.485 RESID 68 (N): H 8.853 8.853 8.413 0.440 RESID 69 (T): N 114.242 114.242 113.747 0.495 RESID 69 (T): HA 3.837 3.837 3.867 -0.030 RESID 69 (T): CA 65.328 65.328 65.640 -0.312 RESID 69 (T): CB 69.249 69.249 68.485 0.764 RESID 69 (T): H 7.847 7.847 7.904 -0.057 RESID 70 (F): N 117.970 117.970 118.251 -0.281 RESID 70 (F): HA 4.564 4.564 4.639 -0.075 RESID 70 (F): CA 58.242 58.242 58.013 0.229 RESID 70 (F): CB 41.074 41.074 39.750 1.324 RESID 70 (F): H 8.489 8.489 7.384 1.105 RESID 71 (G): N 109.516 109.516 105.618 3.898 RESID 71 (G): CA 45.032 45.032 44.391 0.641 RESID 71 (G): H 7.968 7.968 8.205 -0.237 RESID 72 (P): HA 4.711 4.711 4.407 0.304 RESID 72 (P): CA 63.297 63.297 62.531 0.766 RESID 72 (P): CB 31.744 31.744 32.318 -0.574 RESID 73 (E): N 117.720 117.720 123.164 -5.444 RESID 73 (E): HA 3.899 3.899 4.180 -0.281 RESID 73 (E): CA 58.736 58.736 58.812 -0.076 RESID 73 (E): CB 28.863 28.863 30.076 -1.213 RESID 73 (E): H 8.586 8.586 8.898 -0.312 RESID 74 (K): N 116.974 116.974 117.689 -0.715 RESID 74 (K): HA 4.389 4.389 4.478 -0.089 RESID 74 (K): CA 55.185 55.185 56.532 -1.347 RESID 74 (K): CB 34.087 34.087 34.173 -0.086 RESID 74 (K): H 7.505 7.505 8.209 -0.704 RESID 75 (V): N 117.309 117.309 121.648 -4.339 RESID 75 (V): HA 4.313 4.313 4.487 -0.174 RESID 75 (V): CA 62.045 62.045 59.725 2.320 RESID 75 (V): CB 31.984 31.984 33.064 -1.080 RESID 75 (V): H 7.402 7.402 7.711 -0.309 RESID 76 (P): HA 4.562 4.562 4.726 -0.164 RESID 76 (P): CA 61.687 61.687 62.522 -0.834 RESID 76 (P): CB 31.731 31.731 32.779 -1.048 RESID 77 (V): N 120.870 120.870 122.637 -1.767 RESID 77 (V): HA 3.828 3.828 4.222 -0.394 RESID 77 (V): CA 65.838 65.838 63.985 1.853 RESID 77 (V): CB 31.387 31.387 31.996 -0.609 RESID 77 (V): H 8.473 8.473 8.778 -0.305 RESID 78 (I): HA 3.852 3.852 3.863 -0.011 RESID 78 (I): CA 61.125 61.125 64.294 -3.169 RESID 78 (I): CB 37.135 37.135 37.018 0.117 RESID 78 (I): H 8.388 8.388 8.216 0.172 RESID 79 (A): N 123.960 123.960 123.182 0.778 RESID 79 (A): HA 3.890 3.890 4.316 -0.426 RESID 79 (A): CA 54.889 54.889 54.392 0.497 RESID 79 (A): CB 17.623 17.623 18.390 -0.767 RESID 79 (A): H 7.953 7.953 7.727 0.226 RESID 80 (F): N 114.330 114.330 114.585 -0.255 RESID 80 (F): HA 4.431 4.431 4.500 -0.069 RESID 80 (F): CA 61.312 61.312 59.845 1.467 RESID 80 (F): CB 37.656 37.656 39.307 -1.651 RESID 80 (F): H 7.499 7.499 8.049 -0.550 RESID 81 (S): N 115.971 115.971 114.482 1.489 RESID 81 (S): HA 4.206 4.206 4.361 -0.155 RESID 81 (S): CA 58.432 58.432 59.547 -1.115 RESID 81 (S): CB 63.575 63.575 63.724 -0.149 RESID 81 (S): H 8.225 8.225 7.611 0.614 RESID 82 (Y): N 121.997 121.997 122.347 -0.350 RESID 82 (Y): HA 4.447 4.447 4.144 0.303 RESID 82 (Y): CA 55.885 55.885 60.006 -4.121 RESID 82 (Y): CB 37.838 37.838 38.101 -0.263 RESID 82 (Y): H 8.378 8.378 7.582 0.796 RESID 83 (W): N 120.268 120.268 118.115 2.153 RESID 83 (W): CA 57.393 57.393 59.609 -2.216 RESID 83 (W): CB 28.894 28.894 28.623 0.271 RESID 83 (W): H 8.546 8.546 8.093 0.453 RESID 84 (N): HA 4.220 4.220 4.538 -0.318 RESID 84 (N): CA 56.629 56.629 56.420 0.209 RESID 84 (N): CB 39.065 39.065 37.571 1.494 RESID 85 (L): HA 4.046 4.046 4.205 -0.159 RESID 85 (L): CA 58.142 58.142 57.526 0.616 RESID 85 (L): CB 41.692 41.692 42.056 -0.364 RESID 86 (I): N 117.000 117.000 119.826 -2.826 RESID 86 (I): HA 3.446 3.446 3.604 -0.158 RESID 86 (I): CA 61.283 61.283 63.806 -2.523 RESID 86 (I): CB 34.412 34.412 36.300 -1.888 RESID 86 (I): H 7.882 7.882 7.865 0.017 RESID 87 (K): HA 3.226 3.226 4.137 -0.911 RESID 87 (K): CA 59.996 59.996 59.378 0.618 RESID 87 (K): CB 31.050 31.050 32.342 -1.292 RESID 88 (E): N 116.404 116.404 118.434 -2.030 RESID 88 (E): HA 3.847 3.847 4.461 -0.614 RESID 88 (E): CA 58.911 58.911 58.588 0.323 RESID 88 (E): CB 28.969 28.969 28.946 0.023 RESID 88 (E): H 7.689 7.689 7.967 -0.278 RESID 89 (L): N 118.193 118.193 121.259 -3.066 RESID 89 (L): HA 3.889 3.889 4.200 -0.311 RESID 89 (L): CA 57.963 57.963 57.011 0.952 RESID 89 (L): CB 41.300 41.300 42.153 -0.853 RESID 89 (L): H 7.415 7.415 7.724 -0.309 RESID 90 (I): N 115.471 115.471 120.129 -4.658 RESID 90 (I): HA 3.418 3.418 3.749 -0.331 RESID 90 (I): CA 64.908 64.908 64.117 0.791 RESID 90 (I): CB 37.594 37.594 37.726 -0.132 RESID 90 (I): H 7.718 7.718 7.629 0.089 RESID 91 (D): HA 3.720 3.720 4.532 -0.812 RESID 91 (D): CA 57.664 57.664 57.078 0.587 RESID 91 (D): CB 40.532 40.532 40.066 0.466 RESID 92 (K): N 119.253 119.253 119.096 0.157 RESID 92 (K): CA 58.897 58.897 57.283 1.614 RESID 92 (K): CB 31.988 31.988 32.182 -0.194 RESID 92 (K): H 7.869 7.869 7.577 0.292 RESID 93 (K): HA 4.531 4.531 3.974 0.557 RESID 93 (K): CA 55.258 55.258 58.862 -3.604 RESID 93 (K): CB 32.169 32.169 32.007 0.162 RESID 94 (E): N 116.729 116.729 120.705 -3.976 RESID 94 (E): HA 4.133 4.133 4.104 0.029 RESID 94 (E): CA 59.319 59.319 59.016 0.303 RESID 94 (E): CB 27.375 27.375 29.309 -1.934 RESID 94 (E): H 8.393 8.393 7.965 0.428 RESID 95 (V): N 121.696 121.696 117.609 4.087 RESID 95 (V): HA 4.482 4.482 3.838 0.644 RESID 95 (V): CA 66.721 66.721 63.705 3.016 RESID 95 (V): CB 33.894 33.894 32.482 1.412 RESID 95 (V): H 7.923 7.923 7.782 0.141 RESID 97 (P): HA 4.358 4.358 4.643 -0.285 RESID 97 (P): CA 62.607 62.607 61.939 0.668 RESID 97 (P): CB 31.874 31.874 33.095 -1.221 RESID 98 (Q): N 117.731 117.731 118.719 -0.988 RESID 98 (Q): HA 3.925 3.925 4.047 -0.122 RESID 98 (Q): CA 58.608 58.608 59.044 -0.436 RESID 98 (Q): CB 28.521 28.521 28.249 0.272 RESID 98 (Q): H 8.359 8.359 8.599 -0.240 RESID 99 (V): N 121.326 121.326 118.896 2.430 RESID 99 (V): HA 3.420 3.420 3.821 -0.401 RESID 99 (V): CA 66.404 66.404 65.675 0.729 RESID 99 (V): CB 31.619 31.619 31.052 0.567 RESID 99 (V): H 7.901 7.901 8.297 -0.396 RESID 100 (M): N 120.447 120.447 116.153 4.294 RESID 100 (M): HA 3.812 3.812 4.446 -0.634 RESID 100 (M): CA 59.297 59.297 56.478 2.819 RESID 100 (M): CB 32.099 32.099 32.206 -0.107 RESID 100 (M): H 7.509 7.509 7.628 -0.119 RESID 101 (A): N 119.458 119.458 121.663 -2.205 RESID 101 (A): HA 4.210 4.210 4.239 -0.029 RESID 101 (A): CA 54.752 54.752 54.425 0.327 RESID 101 (A): CB 17.521 17.521 18.560 -1.039 RESID 101 (A): H 7.889 7.889 7.837 0.052 RESID 102 (A): N 119.627 119.627 121.133 -1.506 RESID 102 (A): HA 3.993 3.993 4.479 -0.486 RESID 102 (A): CA 54.888 54.888 53.985 0.903 RESID 102 (A): CB 17.344 17.344 18.476 -1.132 RESID 102 (A): H 7.563 7.563 8.353 -0.790 RESID 103 (V): N 122.690 122.690 118.605 4.085 RESID 103 (V): HA 4.073 4.073 3.927 0.146 RESID 103 (V): CA 61.685 61.685 65.391 -3.706 RESID 103 (V): CB 33.222 33.222 31.794 1.428 RESID 103 (V): H 8.828 8.828 8.000 0.829 RESID 104 (A): N 128.041 128.041 118.318 9.723 RESID 104 (A): HA 4.269 4.269 4.234 0.035 RESID 104 (A): CA 52.141 52.141 53.602 -1.461 RESID 104 (A): CB 18.940 18.940 18.027 0.913 RESID 104 (A): H 8.367 8.367 7.506 0.861 RESID 105 (Q): N 120.265 120.265 115.673 4.592 RESID 105 (Q): CA 56.931 56.931 56.533 0.398 RESID 105 (Q): CB 29.020 29.020 31.259 -2.239 RESID 105 (Q): H 8.356 8.356 7.605 0.751 RESID 106 (T): HA 4.320 4.320 4.163 0.157 RESID 106 (T): CA 61.346 61.346 65.710 -4.364 RESID 106 (T): CB 69.293 69.293 69.023 0.270 RESID 107 (E): N 122.706 122.706 119.531 3.175 RESID 107 (E): HA 4.182 4.182 4.543 -0.361 RESID 107 (E): CA 56.576 56.576 56.845 -0.269 RESID 107 (E): CB 29.936 29.936 32.664 -2.728 RESID 107 (E): H 8.404 8.404 7.604 0.800 RESID 108 (E): N 122.034 122.034 117.508 4.526 RESID 108 (E): HA 4.161 4.161 4.012 0.149 RESID 108 (E): CA 56.649 56.649 56.901 -0.252 RESID 108 (E): CB 29.676 29.676 29.492 0.184 RESID 108 (E): H 7.341 7.341 7.828 -0.487 RESID 109 (I): N 122.151 122.151 116.434 5.717 RESID 109 (I): HA 4.047 4.047 4.157 -0.110 RESID 109 (I): CA 61.565 61.565 62.993 -1.428 RESID 109 (I): CB 38.104 38.104 37.687 0.417 RESID 109 (I): H 8.058 8.058 8.765 -0.707 RESID 110 (L): N 122.427 122.427 122.317 0.110 RESID 110 (L): HA 4.276 4.276 4.132 0.144 RESID 110 (L): CA 55.151 55.151 56.973 -1.822 RESID 110 (L): CB 32.255 32.255 41.759 -9.504 RESID 110 (L): H 8.194 8.194 8.080 0.114 RESID 111 (K): HA 4.247 4.247 4.148 0.099 RESID 111 (K): CA 56.137 56.137 57.519 -1.382 RESID 111 (K): CB 32.569 32.569 32.352 0.217 RESID 112 (S): N 116.453 116.453 114.316 2.137 RESID 112 (S): HA 4.175 4.175 4.126 0.049 RESID 112 (S): CA 58.311 58.311 59.441 -1.130 RESID 112 (S): CB 63.441 63.441 61.659 1.782 RESID 112 (S): H 8.204 8.204 7.880 0.324 RESID 113 (N): N 119.747 119.747 117.058 2.689 RESID 113 (N): HA 4.644 4.644 4.494 0.150 RESID 113 (N): CA 53.645 53.645 54.065 -0.420 RESID 113 (N): CB 38.646 38.646 38.693 -0.047 RESID 113 (N): H 7.944 7.944 8.287 -0.343 RESID 114 (S): N 115.433 115.433 119.551 -4.118 RESID 114 (S): HA 4.336 4.336 4.463 -0.127 RESID 114 (S): CA 58.711 58.711 59.797 -1.086 RESID 114 (S): CB 63.308 63.308 61.786 1.522 RESID 114 (S): H 7.962 7.962 8.437 -0.475 RESID 115 (Q): N 121.682 121.682 123.105 -1.423 RESID 115 (Q): HA 4.274 4.274 4.788 -0.514 RESID 115 (Q): CA 56.193 56.193 54.747 1.446 RESID 115 (Q): CB 28.807 28.807 31.745 -2.938 RESID 115 (Q): H 8.207 8.207 8.399 -0.192 RESID 116 (T): N 114.715 114.715 113.608 1.107 RESID 116 (T): HA 4.225 4.225 4.761 -0.536 RESID 116 (T): CA 62.109 62.109 61.095 1.014 RESID 116 (T): CB 69.336 69.336 72.221 -2.885 RESID 116 (T): H 8.062 8.062 8.248 -0.186 RESID 117 (D): N 122.602 122.602 121.537 1.065 RESID 117 (D): HA 4.568 4.568 4.451 0.117 RESID 117 (D): CA 54.204 54.204 56.181 -1.976 RESID 117 (D): CB 40.665 40.665 40.657 0.008 RESID 117 (D): H 8.065 8.065 8.785 -0.720 RESID 118 (L): N 122.140 122.140 121.961 0.179 RESID 118 (L): HA 4.155 4.155 4.389 -0.234 RESID 118 (L): CA 55.423 55.423 54.065 1.358 RESID 118 (L): CB 41.873 41.873 40.084 1.789 RESID 118 (L): H 8.085 8.085 7.831 0.254 RESID 119 (E): N 119.672 119.672 122.615 -2.943 RESID 119 (E): HA 4.068 4.068 4.387 -0.319 RESID 119 (E): CA 56.565 56.565 55.839 0.726 RESID 119 (E): CB 29.572 29.572 28.240 1.332 RESID 119 (E): H 8.143 8.143 8.273 -0.130 RESID 120 (H): N 118.301 118.301 120.859 -2.558 RESID 120 (H): CA 55.883 55.883 58.303 -2.420 RESID 120 (H): CB 29.270 29.270 29.311 -0.041 RESID 120 (H): H 8.107 8.107 8.285 -0.178 RESID 121 (H): HA 4.008 4.008 4.720 -0.712 RESID 121 (H): CA 55.166 55.166 56.339 -1.173 RESID 121 (H): CB 28.759 28.759 30.224 -1.465 RESID 122 (H): N 122.407 122.407 117.807 4.600 RESID 122 (H): HA 4.218 4.218 4.757 -0.539 RESID 122 (H): CA 56.081 56.081 54.224 1.857 RESID 122 (H): CB 29.371 29.371 31.912 -2.541 RESID 122 (H): H 8.489 8.489 7.758 0.731 RESID 123 (H): N 122.868 122.868 118.093 4.775 RESID 123 (H): HA 4.387 4.387 4.236 0.151 RESID 123 (H): CA 56.310 56.310 57.179 -0.869 RESID 123 (H): CB 29.502 29.502 29.166 0.336 RESID 123 (H): H 8.596 8.596 8.006 0.590 RESID 124 (H): N 123.734 123.734 120.129 3.605 RESID 124 (H): HA 4.557 4.557 4.935 -0.378 RESID 124 (H): CA 55.385 55.385 54.250 1.135 RESID 124 (H): CB 29.358 29.358 28.572 0.786 RESID 124 (H): H 8.255 8.255 8.266 -0.011 N HA C CA CB H RESID 4 (E): -0.549 0.513 ----- -0.366 -0.229 -1.376 RESID 5 (L): -6.715 -0.404 ----- -0.083 -1.185 0.474 RESID 6 (S): -3.495 -0.006 ----- -1.529 0.814 -0.004 RESID 7 (Q): -5.006 -0.230 ----- -0.241 0.199 0.663 RESID 8 (H): ----- -0.542 ----- -0.692 -1.084 ----- RESID 9 (E): 0.658 -0.286 ----- 1.604 -0.152 -0.822 RESID 10 (R): -1.648 0.057 ----- -1.364 -1.031 0.743 RESID 11 (Y): 2.176 -0.081 ----- -1.110 -0.724 -1.091 RESID 12 (V): -0.403 -0.536 ----- 0.174 -0.642 0.294 RESID 13 (E): -0.142 0.134 ----- 0.054 -0.051 0.301 RESID 14 (Q): -0.193 -0.385 ----- 1.319 1.403 -0.542 RESID 15 (L): 2.476 -0.170 ----- 1.554 -0.195 -0.236 RESID 16 (K): ----- -0.169 ----- -0.188 -0.144 ----- RESID 17 (Q): -0.768 -0.162 ----- -0.215 -0.619 -0.134 RESID 18 (A): -2.768 -0.356 ----- 0.048 -1.177 0.570 RESID 19 (L): -1.446 -0.274 ----- 0.567 -1.034 -0.089 RESID 20 (K): -3.671 -0.052 ----- -0.174 -1.933 0.147 RESID 21 (T): 4.466 -0.146 ----- 0.204 0.388 -0.504 RESID 22 (R): -1.220 -0.095 ----- -1.824 -1.511 -0.565 RESID 23 (G): 1.049 ----- ----- 0.180 ----- 0.179 RESID 24 (V): -2.903 0.154 ----- -2.129 1.203 -0.437 RESID 25 (K): 12.243 0.481 ----- -1.656 0.184 0.847 RESID 26 (V): 0.301 -0.190 ----- -0.264 0.682 -1.084 RESID 27 (K): 1.625 -0.004 ----- 0.583 -2.463 0.526 RESID 28 (Y): ----- -0.522 ----- -2.167 2.122 ----- RESID 29 (A): -7.686 -0.461 ----- -0.323 -0.847 -0.418 RESID 30 (D): -1.274 -0.141 ----- 0.174 0.362 -2.010 RESID 31 (L): 3.292 -0.763 ----- 0.097 -1.566 -0.173 RESID 32 (L): 4.832 -0.609 ----- 0.271 -0.555 0.852 RESID 33 (K): -2.280 0.029 ----- 0.398 -0.127 -0.643 RESID 34 (F): -4.426 ----- ----- -5.273 2.114 -0.664 RESID 35 (F): ----- -0.313 ----- -0.336 -2.337 ----- RESID 36 (D): 0.548 -0.359 ----- -0.701 -2.115 -0.166 RESID 37 (F): 1.102 -0.051 ----- -1.740 1.040 -0.536 RESID 38 (V): -0.072 -0.321 ----- 0.789 -0.541 0.589 RESID 39 (K): ----- -0.456 ----- -0.338 -0.341 ----- RESID 40 (D): ----- -0.191 ----- 0.166 -0.949 ----- RESID 41 (I): 0.535 0.200 ----- -3.051 -0.416 0.737 RESID 42 (C): 3.053 ----- ----- 0.474 0.505 -0.193 RESID 43 (P): ----- 0.056 ----- 0.082 -0.904 ----- RESID 44 (W): -5.915 -0.243 ----- -2.540 -2.598 -1.459 RESID 45 (F): 10.443 -0.858 ----- 8.831 -2.312 -0.668 RESID 46 (P): ----- -0.247 ----- 0.705 -1.515 ----- RESID 47 (Q): -3.717 -0.110 ----- 0.321 1.014 -1.878 RESID 48 (E): -1.931 -0.185 ----- 1.107 -1.306 -0.412 RESID 49 (G): -1.936 ----- ----- 1.965 ----- -0.551 RESID 50 (T): 0.913 -0.257 ----- 1.423 0.104 -0.081 RESID 51 (I): ----- -0.114 ----- -0.882 -3.722 ----- RESID 52 (D): -4.977 -0.199 ----- -0.963 -1.897 -1.146 RESID 53 (I): 0.186 -0.538 ----- -0.124 -2.291 -0.162 RESID 54 (K): 1.733 -0.000 ----- -0.311 -0.617 -0.061 RESID 55 (R): 2.551 0.222 ----- 1.002 0.407 1.274 RESID 56 (W): -2.738 0.345 ----- -0.039 1.225 0.991 RESID 57 (R): 1.688 1.193 ----- 0.711 0.213 1.289 RESID 58 (R): 1.615 ----- ----- 0.503 -0.242 0.084 RESID 59 (V): ----- -0.030 ----- 0.828 -0.363 0.271 RESID 60 (G): -1.281 ----- ----- -1.389 ----- -0.984 RESID 61 (D): 0.935 -0.533 ----- -0.076 -1.080 -0.014 RESID 62 (C): 2.133 0.244 ----- -1.020 -0.227 0.275 RESID 63 (F): 1.174 -0.061 ----- -2.792 -1.233 0.942 RESID 64 (Q): -1.438 0.229 ----- 0.980 1.238 0.012 RESID 65 (D): -1.745 0.109 ----- 0.400 -1.226 -0.027 RESID 66 (Y): 1.401 0.376 ----- -1.140 -0.149 -0.721 RESID 67 (Y): 3.767 0.025 ----- 1.041 0.582 0.685 RESID 68 (N): 2.203 0.129 ----- -0.094 -0.485 0.440 RESID 69 (T): 0.495 -0.030 ----- -0.312 0.764 -0.057 RESID 70 (F): -0.281 -0.075 ----- 0.229 1.324 1.105 RESID 71 (G): 3.898 ----- ----- 0.641 ----- -0.237 RESID 72 (P): ----- 0.304 ----- 0.766 -0.574 ----- RESID 73 (E): -5.444 -0.281 ----- -0.076 -1.213 -0.312 RESID 74 (K): -0.715 -0.089 ----- -1.347 -0.086 -0.704 RESID 75 (V): -4.339 -0.174 ----- 2.320 -1.080 -0.309 RESID 76 (P): ----- -0.164 ----- -0.834 -1.048 ----- RESID 77 (V): -1.767 -0.394 ----- 1.853 -0.609 -0.305 RESID 78 (I): ----- -0.011 ----- -3.169 0.117 0.172 RESID 79 (A): 0.778 -0.426 ----- 0.497 -0.767 0.226 RESID 80 (F): -0.255 -0.069 ----- 1.467 -1.651 -0.550 RESID 81 (S): 1.489 -0.155 ----- -1.115 -0.149 0.614 RESID 82 (Y): -0.350 0.303 ----- -4.121 -0.263 0.796 RESID 83 (W): 2.153 ----- ----- -2.216 0.271 0.453 RESID 84 (N): ----- -0.318 ----- 0.209 1.494 ----- RESID 85 (L): ----- -0.159 ----- 0.616 -0.364 ----- RESID 86 (I): -2.826 -0.158 ----- -2.523 -1.888 0.017 RESID 87 (K): ----- -0.911 ----- 0.618 -1.292 ----- RESID 88 (E): -2.030 -0.614 ----- 0.323 0.023 -0.278 RESID 89 (L): -3.066 -0.311 ----- 0.952 -0.853 -0.309 RESID 90 (I): -4.658 -0.331 ----- 0.791 -0.132 0.089 RESID 91 (D): ----- -0.812 ----- 0.587 0.466 ----- RESID 92 (K): 0.157 ----- ----- 1.614 -0.194 0.292 RESID 93 (K): ----- 0.557 ----- -3.604 0.162 ----- RESID 94 (E): -3.976 0.029 ----- 0.303 -1.934 0.428 RESID 95 (V): 4.087 0.644 ----- 3.016 1.412 0.141 RESID 97 (P): ----- -0.285 ----- 0.668 -1.221 ----- RESID 98 (Q): -0.988 -0.122 ----- -0.436 0.272 -0.240 RESID 99 (V): 2.430 -0.401 ----- 0.729 0.567 -0.396 RESID 100 (M): 4.294 -0.634 ----- 2.819 -0.107 -0.119 RESID 101 (A): -2.205 -0.029 ----- 0.327 -1.039 0.052 RESID 102 (A): -1.506 -0.486 ----- 0.903 -1.132 -0.790 RESID 103 (V): 4.085 0.146 ----- -3.706 1.428 0.829 RESID 104 (A): 9.723 0.035 ----- -1.461 0.913 0.861 RESID 105 (Q): 4.592 ----- ----- 0.398 -2.239 0.751 RESID 106 (T): ----- 0.157 ----- -4.364 0.270 ----- RESID 107 (E): 3.175 -0.361 ----- -0.269 -2.728 0.800 RESID 108 (E): 4.526 0.149 ----- -0.252 0.184 -0.487 RESID 109 (I): 5.717 -0.110 ----- -1.428 0.417 -0.707 RESID 110 (L): 0.110 0.144 ----- -1.822 -9.504 0.114 RESID 111 (K): ----- 0.099 ----- -1.382 0.217 ----- RESID 112 (S): 2.137 0.049 ----- -1.130 1.782 0.324 RESID 113 (N): 2.689 0.150 ----- -0.420 -0.047 -0.343 RESID 114 (S): -4.118 -0.127 ----- -1.086 1.522 -0.475 RESID 115 (Q): -1.423 -0.514 ----- 1.446 -2.938 -0.192 RESID 116 (T): 1.107 -0.536 ----- 1.014 -2.885 -0.186 RESID 117 (D): 1.065 0.117 ----- -1.976 0.008 -0.720 RESID 118 (L): 0.179 -0.234 ----- 1.358 1.789 0.254 RESID 119 (E): -2.943 -0.319 ----- 0.726 1.332 -0.130 RESID 120 (H): -2.558 ----- ----- -2.420 -0.041 -0.178 RESID 121 (H): ----- -0.712 ----- -1.173 -1.465 ----- RESID 122 (H): 4.600 -0.539 ----- 1.857 -2.541 0.731 RESID 123 (H): 4.775 0.151 ----- -0.869 0.336 0.590 RESID 124 (H): 3.605 -0.378 ----- 1.135 0.786 -0.011 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 99 Average Difference: -0.256 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 114 Average Difference: 0.142 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.691 ppm Count: 121 Average Difference: 0.163 +/- 1.690 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 117 Average Difference: 0.472 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 101 Average Difference: 0.040 +/- 0.653 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.146 2.214 RESID 3 (Q): HA 3.888 3.888 4.291 -0.403 RESID 3 (Q): CA 58.742 58.742 56.945 1.797 RESID 3 (Q): CB 28.383 28.383 28.946 -0.563 RESID 3 (Q): H 9.398 9.398 8.569 0.829 RESID 4 (E): N 119.689 119.689 120.349 -0.660 RESID 4 (E): HA 4.674 4.674 4.164 0.510 RESID 4 (E): CA 57.807 57.807 57.459 0.348 RESID 4 (E): CB 28.700 28.700 28.750 -0.050 RESID 4 (E): H 7.464 7.464 8.876 -1.412 RESID 5 (L): N 114.872 114.872 121.830 -6.958 RESID 5 (L): HA 3.701 3.701 4.066 -0.365 RESID 5 (L): CA 57.738 57.738 58.072 -0.334 RESID 5 (L): CB 40.815 40.815 41.904 -1.089 RESID 5 (L): H 8.206 8.206 7.609 0.597 RESID 6 (S): N 109.762 109.762 113.379 -3.617 RESID 6 (S): HA 4.092 4.092 4.119 -0.027 RESID 6 (S): CA 60.415 60.415 61.992 -1.577 RESID 6 (S): CB 63.391 63.391 62.553 0.838 RESID 6 (S): H 8.253 8.253 8.261 -0.009 RESID 7 (Q): N 117.498 117.498 122.379 -4.881 RESID 7 (Q): HA 3.955 3.955 4.191 -0.236 RESID 7 (Q): CA 58.425 58.425 58.578 -0.153 RESID 7 (Q): CB 28.739 28.739 28.779 -0.040 RESID 7 (Q): H 8.673 8.673 7.894 0.779 RESID 8 (H): HA 3.797 3.797 4.225 -0.428 RESID 8 (H): CA 59.055 59.055 60.345 -1.290 RESID 8 (H): CB 29.109 29.109 30.184 -1.075 RESID 9 (E): N 120.354 120.354 119.457 0.897 RESID 9 (E): HA 3.959 3.959 4.365 -0.406 RESID 9 (E): CA 60.258 60.258 58.610 1.648 RESID 9 (E): CB 29.227 29.227 29.363 -0.136 RESID 9 (E): H 7.690 7.690 8.505 -0.815 RESID 10 (R): N 118.753 118.753 120.348 -1.595 RESID 10 (R): HA 4.099 4.099 4.056 0.043 RESID 10 (R): CA 58.221 58.221 59.646 -1.425 RESID 10 (R): CB 29.095 29.095 30.261 -1.166 RESID 10 (R): H 8.928 8.928 7.979 0.949 RESID 11 (Y): N 121.288 121.288 119.116 2.172 RESID 11 (Y): HA 4.189 4.189 4.257 -0.068 RESID 11 (Y): CA 61.236 61.236 62.075 -0.839 RESID 11 (Y): CB 37.861 37.861 37.950 -0.089 RESID 11 (Y): H 7.562 7.562 8.736 -1.174 RESID 12 (V): N 119.304 119.304 119.932 -0.628 RESID 12 (V): HA 3.083 3.083 3.679 -0.596 RESID 12 (V): CA 66.835 66.835 66.444 0.391 RESID 12 (V): CB 31.099 31.099 31.680 -0.581 RESID 12 (V): H 8.075 8.075 7.444 0.631 RESID 13 (E): N 119.685 119.685 119.802 -0.117 RESID 13 (E): HA 4.155 4.155 4.001 0.154 RESID 13 (E): CA 59.425 59.425 59.445 -0.020 RESID 13 (E): CB 29.188 29.188 29.374 -0.186 RESID 13 (E): H 8.278 8.278 7.917 0.361 RESID 14 (Q): N 119.682 119.682 120.018 -0.336 RESID 14 (Q): HA 3.656 3.656 4.021 -0.365 RESID 14 (Q): CA 59.969 59.969 58.570 1.399 RESID 14 (Q): CB 29.673 29.673 28.132 1.541 RESID 14 (Q): H 7.653 7.653 8.234 -0.581 RESID 15 (L): N 121.000 121.000 118.947 2.053 RESID 15 (L): HA 3.921 3.921 4.067 -0.146 RESID 15 (L): CA 58.455 58.455 57.197 1.258 RESID 15 (L): CB 40.760 40.760 41.170 -0.410 RESID 15 (L): H 8.402 8.402 8.469 -0.067 RESID 16 (K): HA 3.696 3.696 3.888 -0.192 RESID 16 (K): CA 60.258 60.258 60.293 -0.035 RESID 16 (K): CB 32.135 32.135 32.272 -0.137 RESID 17 (Q): N 117.558 117.558 118.373 -0.815 RESID 17 (Q): HA 3.887 3.887 4.058 -0.171 RESID 17 (Q): CA 58.442 58.442 58.637 -0.195 RESID 17 (Q): CB 28.045 28.045 28.733 -0.688 RESID 17 (Q): H 7.849 7.849 7.924 -0.075 RESID 18 (A): N 120.288 120.288 123.085 -2.797 RESID 18 (A): HA 3.788 3.788 4.131 -0.343 RESID 18 (A): CA 54.893 54.893 54.869 0.024 RESID 18 (A): CB 17.396 17.396 18.609 -1.213 RESID 18 (A): H 8.504 8.504 8.215 0.289 RESID 19 (L): N 116.974 116.974 118.215 -1.241 RESID 19 (L): HA 3.759 3.759 4.034 -0.275 RESID 19 (L): CA 57.552 57.552 56.673 0.878 RESID 19 (L): CB 40.693 40.693 41.700 -1.007 RESID 19 (L): H 8.143 8.143 8.289 -0.146 RESID 20 (K): N 117.776 117.776 120.671 -2.895 RESID 20 (K): HA 3.955 3.955 4.002 -0.047 RESID 20 (K): CA 59.544 59.544 59.650 -0.106 RESID 20 (K): CB 30.486 30.486 32.356 -1.870 RESID 20 (K): H 8.340 8.340 7.888 0.452 RESID 21 (T): N 116.373 116.373 111.550 4.823 RESID 21 (T): HA 4.107 4.107 4.245 -0.138 RESID 21 (T): CA 64.611 64.611 64.412 0.199 RESID 21 (T): CB 68.811 68.811 68.441 0.370 RESID 21 (T): H 7.302 7.302 7.758 -0.456 RESID 22 (R): N 118.647 118.647 120.025 -1.378 RESID 22 (R): HA 4.362 4.362 4.461 -0.099 RESID 22 (R): CA 54.065 54.065 55.748 -1.683 RESID 22 (R): CB 29.528 29.528 30.888 -1.360 RESID 22 (R): H 7.290 7.290 7.540 -0.249 RESID 23 (G): N 108.637 108.637 107.925 0.712 RESID 23 (G): CA 46.112 46.112 45.797 0.315 RESID 23 (G): H 7.881 7.881 7.728 0.153 RESID 24 (V): N 117.390 117.390 116.931 0.459 RESID 24 (V): HA 4.014 4.014 4.219 -0.205 RESID 24 (V): CA 61.668 61.668 62.257 -0.589 RESID 24 (V): CB 32.372 32.372 32.294 0.078 RESID 24 (V): H 7.333 7.333 7.649 -0.316 RESID 25 (K): N 127.322 127.322 117.737 9.585 RESID 25 (K): HA 4.332 4.332 3.886 0.446 RESID 25 (K): CA 55.762 55.762 57.209 -1.446 RESID 25 (K): CB 31.761 31.761 31.572 0.189 RESID 25 (K): H 8.722 8.722 7.855 0.867 RESID 26 (V): N 120.568 120.568 120.116 0.452 RESID 26 (V): HA 4.078 4.078 4.298 -0.220 RESID 26 (V): CA 60.665 60.665 60.926 -0.261 RESID 26 (V): CB 33.647 33.647 33.384 0.263 RESID 26 (V): H 7.119 7.119 8.311 -1.192 RESID 27 (K): N 125.675 125.675 123.663 2.012 RESID 27 (K): HA 4.326 4.326 4.398 -0.072 RESID 27 (K): CA 55.411 55.411 54.843 0.568 RESID 27 (K): CB 31.959 31.959 34.907 -2.948 RESID 27 (K): H 8.570 8.570 7.929 0.641 RESID 28 (Y): HA 4.017 4.017 4.559 -0.542 RESID 28 (Y): CA 56.412 56.412 58.760 -2.348 RESID 28 (Y): CB 40.840 40.840 38.873 1.967 RESID 29 (A): N 120.743 120.743 127.742 -6.999 RESID 29 (A): HA 3.668 3.668 4.241 -0.573 RESID 29 (A): CA 54.678 54.678 54.999 -0.321 RESID 29 (A): CB 18.000 18.000 18.986 -0.986 RESID 29 (A): H 8.323 8.323 8.757 -0.434 RESID 30 (D): N 117.202 117.202 117.505 -0.303 RESID 30 (D): HA 4.281 4.281 4.454 -0.173 RESID 30 (D): CA 56.553 56.553 56.635 -0.082 RESID 30 (D): CB 39.807 39.807 39.099 0.708 RESID 30 (D): H 6.872 6.872 8.997 -2.125 RESID 31 (L): N 122.273 122.273 120.428 1.845 RESID 31 (L): HA 3.546 3.546 4.400 -0.854 RESID 31 (L): CA 56.725 56.725 56.797 -0.072 RESID 31 (L): CB 40.658 40.658 42.325 -1.667 RESID 31 (L): H 7.433 7.433 7.548 -0.115 RESID 32 (L): N 123.376 123.376 117.405 5.971 RESID 32 (L): HA 3.615 3.615 4.238 -0.623 RESID 32 (L): CA 58.096 58.096 57.647 0.449 RESID 32 (L): CB 40.542 40.542 41.851 -1.309 RESID 32 (L): H 8.727 8.727 7.990 0.737 RESID 33 (K): N 118.078 118.078 121.121 -3.043 RESID 33 (K): HA 4.213 4.213 4.278 -0.065 RESID 33 (K): CA 59.098 59.098 59.743 -0.645 RESID 33 (K): CB 31.890 31.890 32.038 -0.148 RESID 33 (K): H 7.149 7.149 7.795 -0.646 RESID 34 (F): N 117.398 117.398 120.031 -2.633 RESID 34 (F): CA 56.695 56.695 61.720 -5.025 RESID 34 (F): CB 41.219 41.219 39.078 2.141 RESID 34 (F): H 7.633 7.633 8.155 -0.522 RESID 35 (F): HA 3.793 3.793 4.150 -0.357 RESID 35 (F): CA 61.592 61.592 62.136 -0.544 RESID 35 (F): CB 37.014 37.014 39.378 -2.364 RESID 36 (D): N 120.136 120.136 120.077 0.059 RESID 36 (D): HA 4.096 4.096 4.519 -0.423 RESID 36 (D): CA 56.941 56.941 57.839 -0.898 RESID 36 (D): CB 39.104 39.104 40.666 -1.562 RESID 36 (D): H 8.330 8.330 8.969 -0.639 RESID 37 (F): N 121.883 121.883 118.463 3.420 RESID 37 (F): HA 4.258 4.258 4.491 -0.233 RESID 37 (F): CA 59.698 59.698 61.862 -2.164 RESID 37 (F): CB 40.185 40.185 39.095 1.090 RESID 37 (F): H 7.794 7.794 8.549 -0.755 RESID 38 (V): N 118.525 118.525 120.050 -1.525 RESID 38 (V): HA 3.039 3.039 3.768 -0.729 RESID 38 (V): CA 66.882 66.882 66.023 0.859 RESID 38 (V): CB 30.688 30.688 31.447 -0.759 RESID 38 (V): H 8.262 8.262 7.863 0.399 RESID 39 (K): HA 3.456 3.456 3.942 -0.486 RESID 39 (K): CA 59.054 59.054 59.383 -0.329 RESID 39 (K): CB 31.696 31.696 31.900 -0.204 RESID 40 (D): HA 4.445 4.445 4.692 -0.247 RESID 40 (D): CA 56.985 56.985 56.497 0.488 RESID 40 (D): CB 40.692 40.692 41.734 -1.042 RESID 41 (I): N 120.641 120.641 119.102 1.539 RESID 41 (I): HA 4.025 4.025 4.156 -0.131 RESID 41 (I): CA 61.652 61.652 64.816 -3.163 RESID 41 (I): CB 38.064 38.064 39.356 -1.292 RESID 41 (I): H 8.788 8.788 8.581 0.207 RESID 42 (C): N 117.896 117.896 113.488 4.408 RESID 42 (C): CA 56.172 56.172 55.531 0.641 RESID 42 (C): CB 28.324 28.324 27.539 0.785 RESID 42 (C): H 7.180 7.180 7.839 -0.659 RESID 43 (P): HA 4.315 4.315 4.113 0.202 RESID 43 (P): CA 65.003 65.003 65.648 -0.645 RESID 43 (P): CB 30.715 30.715 31.292 -0.577 RESID 44 (W): N 113.823 113.823 115.334 -1.511 RESID 44 (W): HA 4.305 4.305 4.490 -0.185 RESID 44 (W): CA 55.398 55.398 56.676 -1.278 RESID 44 (W): CB 27.811 27.811 29.456 -1.645 RESID 44 (W): H 6.591 6.591 7.644 -1.053 RESID 45 (F): N 123.100 123.100 116.375 6.725 RESID 45 (F): HA 4.001 4.001 5.061 -1.060 RESID 45 (F): CA 62.809 62.809 55.209 7.600 RESID 45 (F): CB 34.935 34.935 37.986 -3.051 RESID 45 (F): H 7.239 7.239 8.018 -0.779 RESID 46 (P): HA 4.012 4.012 4.330 -0.318 RESID 46 (P): CA 64.531 64.531 64.428 0.103 RESID 46 (P): CB 30.487 30.487 31.721 -1.234 RESID 47 (Q): N 114.502 114.502 116.931 -2.429 RESID 47 (Q): HA 3.937 3.937 4.123 -0.186 RESID 47 (Q): CA 58.404 58.404 58.245 0.159 RESID 47 (Q): CB 28.320 28.320 27.664 0.656 RESID 47 (Q): H 6.518 6.518 8.533 -2.015 RESID 48 (E): N 117.358 117.358 119.120 -1.762 RESID 48 (E): HA 4.038 4.038 4.198 -0.160 RESID 48 (E): CA 58.172 58.172 56.951 1.221 RESID 48 (E): CB 28.954 28.954 30.129 -1.175 RESID 48 (E): H 7.318 7.318 7.883 -0.566 RESID 49 (G): N 105.534 105.534 108.529 -2.995 RESID 49 (G): CA 47.303 47.303 45.987 1.316 RESID 49 (G): H 7.296 7.296 8.071 -0.775 RESID 50 (T): N 114.069 114.069 113.683 0.386 RESID 50 (T): HA 4.234 4.234 4.367 -0.133 RESID 50 (T): CA 61.683 61.683 60.432 1.251 RESID 50 (T): CB 70.718 70.718 70.783 -0.065 RESID 50 (T): H 7.597 7.597 7.681 -0.084 RESID 51 (I): HA 4.125 4.125 4.114 0.011 RESID 51 (I): CA 59.870 59.870 61.752 -1.882 RESID 51 (I): CB 35.288 35.288 38.368 -3.080 RESID 52 (D): N 121.791 121.791 126.641 -4.850 RESID 52 (D): HA 4.623 4.623 4.896 -0.273 RESID 52 (D): CA 51.732 51.732 53.063 -1.331 RESID 52 (D): CB 42.461 42.461 44.045 -1.584 RESID 52 (D): H 7.168 7.168 8.325 -1.157 RESID 53 (I): N 119.537 119.537 119.050 0.487 RESID 53 (I): HA 4.135 4.135 4.614 -0.478 RESID 53 (I): CA 61.796 61.796 62.278 -0.482 RESID 53 (I): CB 37.815 37.815 39.555 -1.740 RESID 53 (I): H 8.336 8.336 8.543 -0.207 RESID 54 (K): N 123.592 123.592 122.136 1.456 RESID 54 (K): HA 4.105 4.105 4.128 -0.023 RESID 54 (K): CA 59.972 59.972 60.083 -0.111 RESID 54 (K): CB 31.748 31.748 31.852 -0.104 RESID 54 (K): H 8.104 8.104 8.483 -0.379 RESID 55 (R): N 120.511 120.511 120.301 0.210 RESID 55 (R): HA 4.301 4.301 4.089 0.212 RESID 55 (R): CA 59.903 59.903 59.484 0.419 RESID 55 (R): CB 30.056 30.056 29.789 0.267 RESID 55 (R): H 9.196 9.196 8.547 0.649 RESID 56 (W): N 120.681 120.681 121.171 -0.490 RESID 56 (W): HA 4.703 4.703 4.544 0.159 RESID 56 (W): CA 59.406 59.406 59.102 0.304 RESID 56 (W): CB 30.014 30.014 28.785 1.229 RESID 56 (W): H 8.899 8.899 8.195 0.704 RESID 57 (R): N 122.115 122.115 120.478 1.637 RESID 57 (R): HA 4.407 4.407 3.236 1.171 RESID 57 (R): CA 60.027 60.027 59.203 0.825 RESID 57 (R): CB 29.786 29.786 29.762 0.024 RESID 57 (R): H 9.210 9.210 8.157 1.053 RESID 58 (R): N 120.918 120.918 119.282 1.636 RESID 58 (R): CA 59.845 59.845 58.809 1.036 RESID 58 (R): CB 29.729 29.729 29.714 0.015 RESID 58 (R): H 7.640 7.640 7.603 0.037 RESID 59 (V): HA 3.764 3.764 3.641 0.123 RESID 59 (V): CA 66.000 66.000 65.833 0.167 RESID 59 (V): CB 30.832 30.832 31.382 -0.550 RESID 59 (V): H 7.916 7.916 7.538 0.378 RESID 60 (G): N 106.856 106.856 107.280 -0.424 RESID 60 (G): CA 46.081 46.081 47.116 -1.035 RESID 60 (G): H 7.623 7.623 8.187 -0.564 RESID 61 (D): N 123.308 123.308 122.160 1.148 RESID 61 (D): HA 4.225 4.225 4.499 -0.274 RESID 61 (D): CA 56.800 56.800 56.875 -0.075 RESID 61 (D): CB 39.484 39.484 40.710 -1.226 RESID 61 (D): H 8.203 8.203 7.988 0.215 RESID 62 (C): N 120.841 120.841 118.637 2.204 RESID 62 (C): HA 4.238 4.238 4.026 0.212 RESID 62 (C): CA 62.950 62.950 63.401 -0.451 RESID 62 (C): CB 26.503 26.503 26.157 0.346 RESID 62 (C): H 7.795 7.795 7.412 0.383 RESID 63 (F): N 119.763 119.763 118.847 0.916 RESID 63 (F): HA 4.278 4.278 4.244 0.034 RESID 63 (F): CA 58.657 58.657 61.501 -2.844 RESID 63 (F): CB 36.990 36.990 37.976 -0.986 RESID 63 (F): H 8.647 8.647 7.556 1.091 RESID 64 (Q): N 118.578 118.578 119.899 -1.321 RESID 64 (Q): HA 4.308 4.308 4.073 0.235 RESID 64 (Q): CA 59.333 59.333 59.078 0.255 RESID 64 (Q): CB 28.579 28.579 28.685 -0.106 RESID 64 (Q): H 8.261 8.261 8.639 -0.378 RESID 65 (D): N 119.534 119.534 121.561 -2.027 RESID 65 (D): HA 4.484 4.484 4.391 0.093 RESID 65 (D): CA 57.329 57.329 57.090 0.239 RESID 65 (D): CB 39.671 39.671 40.808 -1.137 RESID 65 (D): H 8.338 8.338 8.324 0.014 RESID 66 (Y): N 123.600 123.600 122.079 1.521 RESID 66 (Y): HA 4.502 4.502 3.923 0.579 RESID 66 (Y): CA 61.231 61.231 62.153 -0.922 RESID 66 (Y): CB 38.433 38.433 38.531 -0.097 RESID 66 (Y): H 7.804 7.804 8.311 -0.507 RESID 67 (Y): N 122.825 122.825 118.069 4.756 RESID 67 (Y): HA 3.997 3.997 4.205 -0.208 RESID 67 (Y): CA 61.903 61.903 61.892 0.011 RESID 67 (Y): CB 38.946 38.946 38.683 0.263 RESID 67 (Y): H 9.100 9.100 8.197 0.903 RESID 68 (N): N 118.826 118.826 116.771 2.055 RESID 68 (N): HA 4.283 4.283 4.378 -0.095 RESID 68 (N): CA 55.432 55.432 55.847 -0.415 RESID 68 (N): CB 37.876 37.876 37.813 0.063 RESID 68 (N): H 8.853 8.853 8.646 0.207 RESID 69 (T): N 114.242 114.242 115.140 -0.898 RESID 69 (T): HA 3.837 3.837 4.064 -0.227 RESID 69 (T): CA 65.328 65.328 65.259 0.069 RESID 69 (T): CB 69.249 69.249 68.088 1.161 RESID 69 (T): H 7.847 7.847 8.047 -0.200 RESID 70 (F): N 117.970 117.970 118.705 -0.735 RESID 70 (F): HA 4.564 4.564 4.368 0.196 RESID 70 (F): CA 58.242 58.242 57.888 0.354 RESID 70 (F): CB 41.074 41.074 38.241 2.833 RESID 70 (F): H 8.489 8.489 7.200 1.289 RESID 71 (G): N 109.516 109.516 107.991 1.525 RESID 71 (G): CA 45.032 45.032 44.873 0.159 RESID 71 (G): H 7.968 7.968 7.555 0.413 RESID 72 (P): HA 4.711 4.711 4.398 0.313 RESID 72 (P): CA 63.297 63.297 62.081 1.216 RESID 72 (P): CB 31.744 31.744 30.781 0.963 RESID 73 (E): N 117.720 117.720 125.360 -7.640 RESID 73 (E): HA 3.899 3.899 4.108 -0.209 RESID 73 (E): CA 58.736 58.736 58.268 0.468 RESID 73 (E): CB 28.863 28.863 29.601 -0.738 RESID 73 (E): H 8.586 8.586 8.274 0.312 RESID 74 (K): N 116.974 116.974 119.125 -2.151 RESID 74 (K): HA 4.389 4.389 4.407 -0.018 RESID 74 (K): CA 55.185 55.185 54.915 0.270 RESID 74 (K): CB 34.087 34.087 31.110 2.977 RESID 74 (K): H 7.505 7.505 8.146 -0.641 RESID 75 (V): N 117.309 117.309 122.792 -5.483 RESID 75 (V): HA 4.313 4.313 4.166 0.147 RESID 75 (V): CA 62.045 62.045 60.986 1.059 RESID 75 (V): CB 31.984 31.984 32.561 -0.577 RESID 75 (V): H 7.402 7.402 7.412 -0.010 RESID 76 (P): HA 4.562 4.562 4.559 0.003 RESID 76 (P): CA 61.687 61.687 62.666 -0.979 RESID 76 (P): CB 31.731 31.731 32.517 -0.786 RESID 77 (V): N 120.870 120.870 121.673 -0.803 RESID 77 (V): HA 3.828 3.828 4.179 -0.351 RESID 77 (V): CA 65.838 65.838 64.266 1.571 RESID 77 (V): CB 31.387 31.387 31.748 -0.361 RESID 77 (V): H 8.473 8.473 8.800 -0.327 RESID 78 (I): HA 3.852 3.852 3.828 0.024 RESID 78 (I): CA 61.125 61.125 64.149 -3.024 RESID 78 (I): CB 37.135 37.135 36.904 0.231 RESID 78 (I): H 8.388 8.388 8.021 0.367 RESID 79 (A): N 123.960 123.960 123.529 0.431 RESID 79 (A): HA 3.890 3.890 3.949 -0.059 RESID 79 (A): CA 54.889 54.889 54.532 0.357 RESID 79 (A): CB 17.623 17.623 18.166 -0.543 RESID 79 (A): H 7.953 7.953 8.002 -0.049 RESID 80 (F): N 114.330 114.330 114.146 0.184 RESID 80 (F): HA 4.431 4.431 4.390 0.041 RESID 80 (F): CA 61.312 61.312 59.817 1.495 RESID 80 (F): CB 37.656 37.656 39.224 -1.568 RESID 80 (F): H 7.499 7.499 8.070 -0.571 RESID 81 (S): N 115.971 115.971 114.424 1.547 RESID 81 (S): HA 4.206 4.206 4.332 -0.126 RESID 81 (S): CA 58.432 58.432 59.566 -1.134 RESID 81 (S): CB 63.575 63.575 63.798 -0.223 RESID 81 (S): H 8.225 8.225 7.670 0.555 RESID 82 (Y): N 121.997 121.997 123.378 -1.381 RESID 82 (Y): HA 4.447 4.447 4.403 0.044 RESID 82 (Y): CA 55.885 55.885 59.793 -3.908 RESID 82 (Y): CB 37.838 37.838 38.583 -0.745 RESID 82 (Y): H 8.378 8.378 7.495 0.883 RESID 83 (W): N 120.268 120.268 118.540 1.728 RESID 83 (W): CA 57.393 57.393 59.576 -2.183 RESID 83 (W): CB 28.894 28.894 28.595 0.299 RESID 83 (W): H 8.546 8.546 9.008 -0.462 RESID 84 (N): HA 4.220 4.220 4.088 0.132 RESID 84 (N): CA 56.629 56.629 56.521 0.108 RESID 84 (N): CB 39.065 39.065 37.374 1.691 RESID 85 (L): HA 4.046 4.046 4.108 -0.062 RESID 85 (L): CA 58.142 58.142 57.727 0.415 RESID 85 (L): CB 41.692 41.692 41.840 -0.148 RESID 86 (I): N 117.000 117.000 119.519 -2.519 RESID 86 (I): HA 3.446 3.446 3.521 -0.075 RESID 86 (I): CA 61.283 61.283 63.903 -2.620 RESID 86 (I): CB 34.412 34.412 36.137 -1.725 RESID 86 (I): H 7.882 7.882 7.744 0.138 RESID 87 (K): HA 3.226 3.226 4.109 -0.883 RESID 87 (K): CA 59.996 59.996 59.505 0.491 RESID 87 (K): CB 31.050 31.050 32.546 -1.496 RESID 88 (E): N 116.404 116.404 117.975 -1.571 RESID 88 (E): HA 3.847 3.847 4.286 -0.439 RESID 88 (E): CA 58.911 58.911 58.246 0.665 RESID 88 (E): CB 28.969 28.969 29.463 -0.494 RESID 88 (E): H 7.689 7.689 7.853 -0.164 RESID 89 (L): N 118.193 118.193 121.589 -3.396 RESID 89 (L): HA 3.889 3.889 4.172 -0.283 RESID 89 (L): CA 57.963 57.963 56.803 1.159 RESID 89 (L): CB 41.300 41.300 42.087 -0.787 RESID 89 (L): H 7.415 7.415 7.716 -0.301 RESID 90 (I): N 115.471 115.471 120.480 -5.009 RESID 90 (I): HA 3.418 3.418 3.673 -0.255 RESID 90 (I): CA 64.908 64.908 64.142 0.766 RESID 90 (I): CB 37.594 37.594 37.663 -0.069 RESID 90 (I): H 7.718 7.718 7.740 -0.022 RESID 91 (D): HA 3.720 3.720 4.418 -0.698 RESID 91 (D): CA 57.664 57.664 57.186 0.478 RESID 91 (D): CB 40.532 40.532 40.793 -0.261 RESID 92 (K): N 119.253 119.253 117.902 1.351 RESID 92 (K): CA 58.897 58.897 56.126 2.771 RESID 92 (K): CB 31.988 31.988 31.606 0.382 RESID 92 (K): H 7.869 7.869 7.696 0.173 RESID 93 (K): HA 4.531 4.531 3.964 0.567 RESID 93 (K): CA 55.258 55.258 58.894 -3.636 RESID 93 (K): CB 32.169 32.169 31.725 0.444 RESID 94 (E): N 116.729 116.729 120.439 -3.710 RESID 94 (E): HA 4.133 4.133 4.088 0.045 RESID 94 (E): CA 59.319 59.319 59.081 0.238 RESID 94 (E): CB 27.375 27.375 29.210 -1.835 RESID 94 (E): H 8.393 8.393 7.772 0.621 RESID 95 (V): N 121.696 121.696 117.452 4.244 RESID 95 (V): HA 4.482 4.482 3.863 0.619 RESID 95 (V): CA 66.721 66.721 63.708 3.013 RESID 95 (V): CB 33.894 33.894 32.432 1.462 RESID 95 (V): H 7.923 7.923 7.567 0.356 RESID 97 (P): HA 4.358 4.358 4.896 -0.538 RESID 97 (P): CA 62.607 62.607 62.161 0.446 RESID 97 (P): CB 31.874 31.874 32.695 -0.821 RESID 98 (Q): N 117.731 117.731 118.312 -0.581 RESID 98 (Q): HA 3.925 3.925 4.084 -0.159 RESID 98 (Q): CA 58.608 58.608 57.982 0.626 RESID 98 (Q): CB 28.521 28.521 27.903 0.618 RESID 98 (Q): H 8.359 8.359 8.615 -0.256 RESID 99 (V): N 121.326 121.326 117.825 3.501 RESID 99 (V): HA 3.420 3.420 3.683 -0.263 RESID 99 (V): CA 66.404 66.404 65.525 0.879 RESID 99 (V): CB 31.619 31.619 31.382 0.237 RESID 99 (V): H 7.901 7.901 8.052 -0.151 RESID 100 (M): N 120.447 120.447 116.370 4.077 RESID 100 (M): HA 3.812 3.812 4.359 -0.547 RESID 100 (M): CA 59.297 59.297 58.015 1.282 RESID 100 (M): CB 32.099 32.099 33.249 -1.150 RESID 100 (M): H 7.509 7.509 7.589 -0.080 RESID 101 (A): N 119.458 119.458 121.324 -1.866 RESID 101 (A): HA 4.210 4.210 4.250 -0.040 RESID 101 (A): CA 54.752 54.752 54.251 0.501 RESID 101 (A): CB 17.521 17.521 18.453 -0.931 RESID 101 (A): H 7.889 7.889 7.585 0.304 RESID 102 (A): N 119.627 119.627 121.123 -1.496 RESID 102 (A): HA 3.993 3.993 4.216 -0.223 RESID 102 (A): CA 54.888 54.888 54.222 0.666 RESID 102 (A): CB 17.344 17.344 18.725 -1.381 RESID 102 (A): H 7.563 7.563 8.287 -0.724 RESID 103 (V): N 122.690 122.690 118.654 4.036 RESID 103 (V): HA 4.073 4.073 3.980 0.093 RESID 103 (V): CA 61.685 61.685 65.437 -3.752 RESID 103 (V): CB 33.222 33.222 31.768 1.454 RESID 103 (V): H 8.828 8.828 7.499 1.329 RESID 104 (A): N 128.041 128.041 119.904 8.137 RESID 104 (A): HA 4.269 4.269 4.315 -0.046 RESID 104 (A): CA 52.141 52.141 53.720 -1.579 RESID 104 (A): CB 18.940 18.940 17.835 1.105 RESID 104 (A): H 8.367 8.367 7.426 0.941 RESID 105 (Q): N 120.265 120.265 117.280 2.985 RESID 105 (Q): CA 56.931 56.931 56.365 0.566 RESID 105 (Q): CB 29.020 29.020 31.130 -2.110 RESID 105 (Q): H 8.356 8.356 7.641 0.715 RESID 106 (T): HA 4.320 4.320 4.194 0.126 RESID 106 (T): CA 61.346 61.346 65.833 -4.487 RESID 106 (T): CB 69.293 69.293 69.243 0.050 RESID 107 (E): N 122.706 122.706 119.556 3.150 RESID 107 (E): HA 4.182 4.182 4.478 -0.296 RESID 107 (E): CA 56.576 56.576 56.632 -0.056 RESID 107 (E): CB 29.936 29.936 32.858 -2.922 RESID 107 (E): H 8.404 8.404 7.652 0.752 RESID 108 (E): N 122.034 122.034 117.330 4.704 RESID 108 (E): HA 4.161 4.161 3.930 0.231 RESID 108 (E): CA 56.649 56.649 57.546 -0.897 RESID 108 (E): CB 29.676 29.676 29.406 0.270 RESID 108 (E): H 7.341 7.341 7.893 -0.552 RESID 109 (I): N 122.151 122.151 116.087 6.064 RESID 109 (I): HA 4.047 4.047 3.963 0.083 RESID 109 (I): CA 61.565 61.565 63.317 -1.752 RESID 109 (I): CB 38.104 38.104 37.580 0.524 RESID 109 (I): H 8.058 8.058 8.380 -0.322 RESID 110 (L): N 122.427 122.427 122.025 0.402 RESID 110 (L): HA 4.276 4.276 4.137 0.139 RESID 110 (L): CA 55.151 55.151 56.709 -1.558 RESID 110 (L): CB 32.255 32.255 41.342 -9.087 RESID 110 (L): H 8.194 8.194 7.864 0.330 RESID 111 (K): HA 4.247 4.247 4.170 0.077 RESID 111 (K): CA 56.137 56.137 57.354 -1.217 RESID 111 (K): CB 32.569 32.569 31.581 0.989 RESID 112 (S): N 116.453 116.453 112.631 3.822 RESID 112 (S): HA 4.175 4.175 4.086 0.089 RESID 112 (S): CA 58.311 58.311 59.954 -1.643 RESID 112 (S): CB 63.441 63.441 62.424 1.017 RESID 112 (S): H 8.204 8.204 7.963 0.241 RESID 113 (N): N 119.747 119.747 114.943 4.804 RESID 113 (N): HA 4.644 4.644 4.425 0.219 RESID 113 (N): CA 53.645 53.645 54.806 -1.161 RESID 113 (N): CB 38.646 38.646 37.960 0.686 RESID 113 (N): H 7.944 7.944 8.694 -0.750 RESID 114 (S): N 115.433 115.433 108.623 6.810 RESID 114 (S): HA 4.336 4.336 4.550 -0.214 RESID 114 (S): CA 58.711 58.711 58.998 -0.287 RESID 114 (S): CB 63.308 63.308 65.111 -1.803 RESID 114 (S): H 7.962 7.962 7.744 0.218 RESID 115 (Q): N 121.682 121.682 120.716 0.966 RESID 115 (Q): HA 4.274 4.274 4.608 -0.334 RESID 115 (Q): CA 56.193 56.193 53.538 2.655 RESID 115 (Q): CB 28.807 28.807 32.046 -3.239 RESID 115 (Q): H 8.207 8.207 8.028 0.179 RESID 116 (T): N 114.715 114.715 112.922 1.793 RESID 116 (T): HA 4.225 4.225 4.588 -0.363 RESID 116 (T): CA 62.109 62.109 59.960 2.149 RESID 116 (T): CB 69.336 69.336 71.566 -2.230 RESID 116 (T): H 8.062 8.062 7.956 0.106 RESID 117 (D): N 122.602 122.602 121.409 1.193 RESID 117 (D): HA 4.568 4.568 4.333 0.235 RESID 117 (D): CA 54.204 54.204 56.599 -2.395 RESID 117 (D): CB 40.665 40.665 39.719 0.946 RESID 117 (D): H 8.065 8.065 8.980 -0.915 RESID 118 (L): N 122.140 122.140 120.322 1.818 RESID 118 (L): HA 4.155 4.155 4.529 -0.374 RESID 118 (L): CA 55.423 55.423 53.859 1.564 RESID 118 (L): CB 41.873 41.873 41.755 0.118 RESID 118 (L): H 8.085 8.085 7.607 0.478 RESID 119 (E): N 119.672 119.672 116.705 2.967 RESID 119 (E): HA 4.068 4.068 3.775 0.293 RESID 119 (E): CA 56.565 56.565 56.737 -0.172 RESID 119 (E): CB 29.572 29.572 27.468 2.104 RESID 119 (E): H 8.143 8.143 7.565 0.578 RESID 120 (H): N 118.301 118.301 115.566 2.735 RESID 120 (H): CA 55.883 55.883 57.078 -1.194 RESID 120 (H): CB 29.270 29.270 28.907 0.363 RESID 120 (H): H 8.107 8.107 8.360 -0.253 RESID 121 (H): HA 4.008 4.008 4.859 -0.851 RESID 121 (H): CA 55.166 55.166 55.757 -0.591 RESID 121 (H): CB 28.759 28.759 30.125 -1.366 RESID 122 (H): N 122.407 122.407 118.632 3.775 RESID 122 (H): HA 4.218 4.218 4.742 -0.524 RESID 122 (H): CA 56.081 56.081 54.142 1.939 RESID 122 (H): CB 29.371 29.371 31.631 -2.260 RESID 122 (H): H 8.489 8.489 8.370 0.119 RESID 123 (H): N 122.868 122.868 119.208 3.660 RESID 123 (H): HA 4.387 4.387 4.284 0.103 RESID 123 (H): CA 56.310 56.310 56.697 -0.387 RESID 123 (H): CB 29.502 29.502 28.849 0.653 RESID 123 (H): H 8.596 8.596 8.603 -0.007 RESID 124 (H): N 123.734 123.734 122.834 0.900 RESID 124 (H): HA 4.557 4.557 4.839 -0.282 RESID 124 (H): CA 55.385 55.385 54.423 0.962 RESID 124 (H): CB 29.358 29.358 28.520 0.838 RESID 124 (H): H 8.255 8.255 7.966 0.289 N HA C CA CB H RESID 4 (E): -0.660 0.510 ----- 0.348 -0.050 -1.412 RESID 5 (L): -6.958 -0.365 ----- -0.334 -1.089 0.597 RESID 6 (S): -3.617 -0.027 ----- -1.577 0.838 -0.009 RESID 7 (Q): -4.881 -0.236 ----- -0.153 -0.040 0.779 RESID 8 (H): ----- -0.428 ----- -1.290 -1.075 ----- RESID 9 (E): 0.897 -0.406 ----- 1.648 -0.136 -0.815 RESID 10 (R): -1.595 0.043 ----- -1.425 -1.166 0.949 RESID 11 (Y): 2.172 -0.068 ----- -0.839 -0.089 -1.174 RESID 12 (V): -0.628 -0.596 ----- 0.391 -0.581 0.631 RESID 13 (E): -0.117 0.154 ----- -0.020 -0.186 0.361 RESID 14 (Q): -0.336 -0.365 ----- 1.399 1.541 -0.581 RESID 15 (L): 2.053 -0.146 ----- 1.258 -0.410 -0.067 RESID 16 (K): ----- -0.192 ----- -0.035 -0.137 ----- RESID 17 (Q): -0.815 -0.171 ----- -0.195 -0.688 -0.075 RESID 18 (A): -2.797 -0.343 ----- 0.024 -1.213 0.289 RESID 19 (L): -1.241 -0.275 ----- 0.878 -1.007 -0.146 RESID 20 (K): -2.895 -0.047 ----- -0.106 -1.870 0.452 RESID 21 (T): 4.823 -0.138 ----- 0.199 0.370 -0.456 RESID 22 (R): -1.378 -0.099 ----- -1.683 -1.360 -0.249 RESID 23 (G): 0.712 ----- ----- 0.315 ----- 0.153 RESID 24 (V): 0.459 -0.205 ----- -0.589 0.078 -0.316 RESID 25 (K): 9.585 0.446 ----- -1.446 0.189 0.867 RESID 26 (V): 0.452 -0.220 ----- -0.261 0.263 -1.192 RESID 27 (K): 2.012 -0.072 ----- 0.568 -2.948 0.641 RESID 28 (Y): ----- -0.542 ----- -2.348 1.967 ----- RESID 29 (A): -6.999 -0.573 ----- -0.321 -0.986 -0.434 RESID 30 (D): -0.303 -0.173 ----- -0.082 0.708 -2.125 RESID 31 (L): 1.845 -0.854 ----- -0.072 -1.667 -0.115 RESID 32 (L): 5.971 -0.623 ----- 0.449 -1.309 0.737 RESID 33 (K): -3.043 -0.065 ----- -0.645 -0.148 -0.646 RESID 34 (F): -2.633 ----- ----- -5.025 2.141 -0.522 RESID 35 (F): ----- -0.357 ----- -0.544 -2.364 ----- RESID 36 (D): 0.059 -0.423 ----- -0.898 -1.562 -0.639 RESID 37 (F): 3.420 -0.233 ----- -2.164 1.090 -0.755 RESID 38 (V): -1.525 -0.729 ----- 0.859 -0.759 0.399 RESID 39 (K): ----- -0.486 ----- -0.329 -0.204 ----- RESID 40 (D): ----- -0.247 ----- 0.488 -1.042 ----- RESID 41 (I): 1.539 -0.131 ----- -3.163 -1.292 0.207 RESID 42 (C): 4.408 ----- ----- 0.641 0.785 -0.659 RESID 43 (P): ----- 0.202 ----- -0.645 -0.577 ----- RESID 44 (W): -1.511 -0.185 ----- -1.278 -1.645 -1.053 RESID 45 (F): 6.725 -1.060 ----- 7.600 -3.051 -0.779 RESID 46 (P): ----- -0.318 ----- 0.103 -1.234 ----- RESID 47 (Q): -2.429 -0.186 ----- 0.159 0.656 -2.015 RESID 48 (E): -1.762 -0.160 ----- 1.221 -1.175 -0.566 RESID 49 (G): -2.995 ----- ----- 1.316 ----- -0.775 RESID 50 (T): 0.386 -0.133 ----- 1.251 -0.065 -0.084 RESID 51 (I): ----- 0.011 ----- -1.882 -3.080 ----- RESID 52 (D): -4.850 -0.273 ----- -1.331 -1.584 -1.157 RESID 53 (I): 0.487 -0.478 ----- -0.482 -1.740 -0.207 RESID 54 (K): 1.456 -0.023 ----- -0.111 -0.104 -0.379 RESID 55 (R): 0.210 0.212 ----- 0.419 0.267 0.649 RESID 56 (W): -0.490 0.159 ----- 0.304 1.229 0.704 RESID 57 (R): 1.637 1.171 ----- 0.825 0.024 1.053 RESID 58 (R): 1.636 ----- ----- 1.036 0.015 0.037 RESID 59 (V): ----- 0.123 ----- 0.167 -0.550 0.378 RESID 60 (G): -0.424 ----- ----- -1.035 ----- -0.564 RESID 61 (D): 1.148 -0.274 ----- -0.075 -1.226 0.215 RESID 62 (C): 2.204 0.212 ----- -0.451 0.346 0.383 RESID 63 (F): 0.916 0.034 ----- -2.844 -0.986 1.091 RESID 64 (Q): -1.321 0.235 ----- 0.255 -0.106 -0.378 RESID 65 (D): -2.027 0.093 ----- 0.239 -1.137 0.014 RESID 66 (Y): 1.521 0.579 ----- -0.922 -0.097 -0.507 RESID 67 (Y): 4.756 -0.208 ----- 0.011 0.263 0.903 RESID 68 (N): 2.055 -0.095 ----- -0.415 0.063 0.207 RESID 69 (T): -0.898 -0.227 ----- 0.069 1.161 -0.200 RESID 70 (F): -0.735 0.196 ----- 0.354 2.833 1.289 RESID 71 (G): 1.525 ----- ----- 0.159 ----- 0.413 RESID 72 (P): ----- 0.313 ----- 1.216 0.963 ----- RESID 73 (E): -7.640 -0.209 ----- 0.468 -0.738 0.312 RESID 74 (K): -2.151 -0.018 ----- 0.270 2.977 -0.641 RESID 75 (V): -5.483 0.147 ----- 1.059 -0.577 -0.010 RESID 76 (P): ----- 0.003 ----- -0.979 -0.786 ----- RESID 77 (V): -0.803 -0.351 ----- 1.571 -0.361 -0.327 RESID 78 (I): ----- 0.024 ----- -3.024 0.231 0.367 RESID 79 (A): 0.431 -0.059 ----- 0.357 -0.543 -0.049 RESID 80 (F): 0.184 0.041 ----- 1.495 -1.568 -0.571 RESID 81 (S): 1.547 -0.126 ----- -1.134 -0.223 0.555 RESID 82 (Y): -1.381 0.044 ----- -3.908 -0.745 0.883 RESID 83 (W): 1.728 ----- ----- -2.183 0.299 -0.462 RESID 84 (N): ----- 0.132 ----- 0.108 1.691 ----- RESID 85 (L): ----- -0.062 ----- 0.415 -0.148 ----- RESID 86 (I): -2.519 -0.075 ----- -2.620 -1.725 0.138 RESID 87 (K): ----- -0.883 ----- 0.491 -1.496 ----- RESID 88 (E): -1.571 -0.439 ----- 0.665 -0.494 -0.164 RESID 89 (L): -3.396 -0.283 ----- 1.159 -0.787 -0.301 RESID 90 (I): -5.009 -0.255 ----- 0.766 -0.069 -0.022 RESID 91 (D): ----- -0.698 ----- 0.478 -0.261 ----- RESID 92 (K): 1.351 ----- ----- 2.771 0.382 0.173 RESID 93 (K): ----- 0.567 ----- -3.636 0.444 ----- RESID 94 (E): -3.710 0.045 ----- 0.238 -1.835 0.621 RESID 95 (V): 4.244 0.619 ----- 3.013 1.462 0.356 RESID 97 (P): ----- -0.538 ----- 0.446 -0.821 ----- RESID 98 (Q): -0.581 -0.159 ----- 0.626 0.618 -0.256 RESID 99 (V): 3.501 -0.263 ----- 0.879 0.237 -0.151 RESID 100 (M): 4.077 -0.547 ----- 1.282 -1.150 -0.080 RESID 101 (A): -1.866 -0.040 ----- 0.501 -0.931 0.304 RESID 102 (A): -1.496 -0.223 ----- 0.666 -1.381 -0.724 RESID 103 (V): 4.036 0.093 ----- -3.752 1.454 1.329 RESID 104 (A): 8.137 -0.046 ----- -1.579 1.105 0.941 RESID 105 (Q): 2.985 ----- ----- 0.566 -2.110 0.715 RESID 106 (T): ----- 0.126 ----- -4.487 0.050 ----- RESID 107 (E): 3.150 -0.296 ----- -0.056 -2.922 0.752 RESID 108 (E): 4.704 0.231 ----- -0.897 0.270 -0.552 RESID 109 (I): 6.064 0.083 ----- -1.752 0.524 -0.322 RESID 110 (L): 0.402 0.139 ----- -1.558 -9.087 0.330 RESID 111 (K): ----- 0.077 ----- -1.217 0.989 ----- RESID 112 (S): 3.822 0.089 ----- -1.643 1.017 0.241 RESID 113 (N): 4.804 0.219 ----- -1.161 0.686 -0.750 RESID 114 (S): 6.810 -0.214 ----- -0.287 -1.803 0.218 RESID 115 (Q): 0.966 -0.334 ----- 2.655 -3.239 0.179 RESID 116 (T): 1.793 -0.363 ----- 2.149 -2.230 0.106 RESID 117 (D): 1.193 0.235 ----- -2.395 0.946 -0.915 RESID 118 (L): 1.818 -0.374 ----- 1.564 0.118 0.478 RESID 119 (E): 2.967 0.293 ----- -0.172 2.104 0.578 RESID 120 (H): 2.735 ----- ----- -1.194 0.363 -0.253 RESID 121 (H): ----- -0.851 ----- -0.591 -1.366 ----- RESID 122 (H): 3.775 -0.524 ----- 1.939 -2.260 0.119 RESID 123 (H): 3.660 0.103 ----- -0.387 0.653 -0.007 RESID 124 (H): 0.900 -0.282 ----- 0.962 0.838 0.289 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 99 Average Difference: -0.521 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 114 Average Difference: 0.123 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.609 ppm Count: 121 Average Difference: 0.166 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 117 Average Difference: 0.416 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 101 Average Difference: 0.024 +/- 0.662 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.135 2.225 RESID 3 (Q): HA 3.888 3.888 4.329 -0.441 RESID 3 (Q): CA 58.742 58.742 56.691 2.051 RESID 3 (Q): CB 28.383 28.383 29.025 -0.642 RESID 3 (Q): H 9.398 9.398 8.417 0.981 RESID 4 (E): N 119.689 119.689 120.141 -0.452 RESID 4 (E): HA 4.674 4.674 4.177 0.497 RESID 4 (E): CA 57.807 57.807 57.643 0.164 RESID 4 (E): CB 28.700 28.700 28.797 -0.097 RESID 4 (E): H 7.464 7.464 8.808 -1.344 RESID 5 (L): N 114.872 114.872 121.303 -6.431 RESID 5 (L): HA 3.701 3.701 4.106 -0.405 RESID 5 (L): CA 57.738 57.738 57.782 -0.044 RESID 5 (L): CB 40.815 40.815 41.954 -1.139 RESID 5 (L): H 8.206 8.206 7.659 0.547 RESID 6 (S): N 109.762 109.762 113.735 -3.973 RESID 6 (S): HA 4.092 4.092 4.105 -0.013 RESID 6 (S): CA 60.415 60.415 61.934 -1.519 RESID 6 (S): CB 63.391 63.391 62.584 0.806 RESID 6 (S): H 8.253 8.253 8.148 0.105 RESID 7 (Q): N 117.498 117.498 122.648 -5.150 RESID 7 (Q): HA 3.955 3.955 4.043 -0.088 RESID 7 (Q): CA 58.425 58.425 58.807 -0.383 RESID 7 (Q): CB 28.739 28.739 28.645 0.094 RESID 7 (Q): H 8.673 8.673 8.055 0.618 RESID 8 (H): HA 3.797 3.797 4.439 -0.642 RESID 8 (H): CA 59.055 59.055 59.543 -0.488 RESID 8 (H): CB 29.109 29.109 30.105 -0.996 RESID 9 (E): N 120.354 120.354 119.383 0.971 RESID 9 (E): HA 3.959 3.959 4.236 -0.277 RESID 9 (E): CA 60.258 60.258 59.389 0.869 RESID 9 (E): CB 29.227 29.227 29.839 -0.612 RESID 9 (E): H 7.690 7.690 8.463 -0.773 RESID 10 (R): N 118.753 118.753 120.148 -1.395 RESID 10 (R): HA 4.099 4.099 4.033 0.066 RESID 10 (R): CA 58.221 58.221 59.538 -1.317 RESID 10 (R): CB 29.095 29.095 30.082 -0.987 RESID 10 (R): H 8.928 8.928 8.275 0.653 RESID 11 (Y): N 121.288 121.288 119.472 1.816 RESID 11 (Y): HA 4.189 4.189 4.233 -0.044 RESID 11 (Y): CA 61.236 61.236 62.319 -1.083 RESID 11 (Y): CB 37.861 37.861 38.438 -0.577 RESID 11 (Y): H 7.562 7.562 8.508 -0.946 RESID 12 (V): N 119.304 119.304 119.251 0.053 RESID 12 (V): HA 3.083 3.083 3.620 -0.537 RESID 12 (V): CA 66.835 66.835 66.696 0.139 RESID 12 (V): CB 31.099 31.099 31.855 -0.756 RESID 12 (V): H 8.075 8.075 7.766 0.309 RESID 13 (E): N 119.685 119.685 120.628 -0.943 RESID 13 (E): HA 4.155 4.155 4.048 0.107 RESID 13 (E): CA 59.425 59.425 59.266 0.159 RESID 13 (E): CB 29.188 29.188 29.164 0.024 RESID 13 (E): H 8.278 8.278 8.005 0.273 RESID 14 (Q): N 119.682 119.682 119.946 -0.264 RESID 14 (Q): HA 3.656 3.656 4.047 -0.391 RESID 14 (Q): CA 59.969 59.969 59.061 0.908 RESID 14 (Q): CB 29.673 29.673 28.337 1.336 RESID 14 (Q): H 7.653 7.653 8.371 -0.718 RESID 15 (L): N 121.000 121.000 120.109 0.891 RESID 15 (L): HA 3.921 3.921 4.057 -0.136 RESID 15 (L): CA 58.455 58.455 57.706 0.750 RESID 15 (L): CB 40.760 40.760 41.219 -0.459 RESID 15 (L): H 8.402 8.402 8.594 -0.192 RESID 16 (K): HA 3.696 3.696 3.885 -0.189 RESID 16 (K): CA 60.258 60.258 60.229 0.029 RESID 16 (K): CB 32.135 32.135 32.273 -0.138 RESID 17 (Q): N 117.558 117.558 118.433 -0.875 RESID 17 (Q): HA 3.887 3.887 4.076 -0.189 RESID 17 (Q): CA 58.442 58.442 58.697 -0.255 RESID 17 (Q): CB 28.045 28.045 28.757 -0.712 RESID 17 (Q): H 7.849 7.849 8.082 -0.233 RESID 18 (A): N 120.288 120.288 123.187 -2.899 RESID 18 (A): HA 3.788 3.788 4.176 -0.388 RESID 18 (A): CA 54.893 54.893 54.895 -0.002 RESID 18 (A): CB 17.396 17.396 18.643 -1.247 RESID 18 (A): H 8.504 8.504 8.420 0.084 RESID 19 (L): N 116.974 116.974 118.328 -1.354 RESID 19 (L): HA 3.759 3.759 4.066 -0.307 RESID 19 (L): CA 57.552 57.552 56.944 0.608 RESID 19 (L): CB 40.693 40.693 41.757 -1.064 RESID 19 (L): H 8.143 8.143 8.504 -0.361 RESID 20 (K): N 117.776 117.776 121.764 -3.988 RESID 20 (K): HA 3.955 3.955 4.044 -0.089 RESID 20 (K): CA 59.544 59.544 59.778 -0.234 RESID 20 (K): CB 30.486 30.486 32.390 -1.904 RESID 20 (K): H 8.340 8.340 8.149 0.191 RESID 21 (T): N 116.373 116.373 112.165 4.208 RESID 21 (T): HA 4.107 4.107 4.233 -0.126 RESID 21 (T): CA 64.611 64.611 64.475 0.136 RESID 21 (T): CB 68.811 68.811 68.421 0.390 RESID 21 (T): H 7.302 7.302 7.982 -0.680 RESID 22 (R): N 118.647 118.647 119.221 -0.574 RESID 22 (R): HA 4.362 4.362 4.463 -0.101 RESID 22 (R): CA 54.065 54.065 55.756 -1.691 RESID 22 (R): CB 29.528 29.528 31.075 -1.547 RESID 22 (R): H 7.290 7.290 7.542 -0.252 RESID 23 (G): N 108.637 108.637 107.881 0.756 RESID 23 (G): CA 46.112 46.112 46.152 -0.040 RESID 23 (G): H 7.881 7.881 7.585 0.296 RESID 24 (V): N 117.390 117.390 118.879 -1.489 RESID 24 (V): HA 4.014 4.014 3.751 0.263 RESID 24 (V): CA 61.668 61.668 64.925 -3.257 RESID 24 (V): CB 32.372 32.372 32.109 0.263 RESID 24 (V): H 7.333 7.333 7.609 -0.276 RESID 25 (K): N 127.322 127.322 114.869 12.453 RESID 25 (K): HA 4.332 4.332 4.318 0.014 RESID 25 (K): CA 55.762 55.762 56.069 -0.307 RESID 25 (K): CB 31.761 31.761 32.587 -0.826 RESID 25 (K): H 8.722 8.722 7.630 1.092 RESID 26 (V): N 120.568 120.568 120.831 -0.263 RESID 26 (V): HA 4.078 4.078 4.219 -0.141 RESID 26 (V): CA 60.665 60.665 62.131 -1.466 RESID 26 (V): CB 33.647 33.647 31.976 1.671 RESID 26 (V): H 7.119 7.119 8.339 -1.220 RESID 27 (K): N 125.675 125.675 127.835 -2.160 RESID 27 (K): HA 4.326 4.326 4.414 -0.088 RESID 27 (K): CA 55.411 55.411 54.725 0.686 RESID 27 (K): CB 31.959 31.959 35.741 -3.782 RESID 27 (K): H 8.570 8.570 8.251 0.319 RESID 28 (Y): HA 4.017 4.017 4.459 -0.442 RESID 28 (Y): CA 56.412 56.412 58.752 -2.340 RESID 28 (Y): CB 40.840 40.840 38.576 2.264 RESID 29 (A): N 120.743 120.743 127.306 -6.563 RESID 29 (A): HA 3.668 3.668 4.161 -0.493 RESID 29 (A): CA 54.678 54.678 54.687 -0.009 RESID 29 (A): CB 18.000 18.000 18.986 -0.986 RESID 29 (A): H 8.323 8.323 8.800 -0.477 RESID 30 (D): N 117.202 117.202 118.767 -1.565 RESID 30 (D): HA 4.281 4.281 4.495 -0.213 RESID 30 (D): CA 56.553 56.553 56.477 0.076 RESID 30 (D): CB 39.807 39.807 39.465 0.342 RESID 30 (D): H 6.872 6.872 8.648 -1.776 RESID 31 (L): N 122.273 122.273 119.652 2.621 RESID 31 (L): HA 3.546 3.546 4.397 -0.851 RESID 31 (L): CA 56.725 56.725 56.894 -0.169 RESID 31 (L): CB 40.658 40.658 42.268 -1.610 RESID 31 (L): H 7.433 7.433 7.696 -0.263 RESID 32 (L): N 123.376 123.376 119.521 3.855 RESID 32 (L): HA 3.615 3.615 4.277 -0.662 RESID 32 (L): CA 58.096 58.096 58.371 -0.275 RESID 32 (L): CB 40.542 40.542 41.814 -1.272 RESID 32 (L): H 8.727 8.727 7.829 0.898 RESID 33 (K): N 118.078 118.078 119.827 -1.749 RESID 33 (K): HA 4.213 4.213 4.241 -0.028 RESID 33 (K): CA 59.098 59.098 59.850 -0.752 RESID 33 (K): CB 31.890 31.890 32.008 -0.118 RESID 33 (K): H 7.149 7.149 7.517 -0.368 RESID 34 (F): N 117.398 117.398 120.546 -3.148 RESID 34 (F): CA 56.695 56.695 61.828 -5.133 RESID 34 (F): CB 41.219 41.219 39.144 2.075 RESID 34 (F): H 7.633 7.633 8.442 -0.809 RESID 35 (F): HA 3.793 3.793 4.096 -0.303 RESID 35 (F): CA 61.592 61.592 61.895 -0.303 RESID 35 (F): CB 37.014 37.014 39.353 -2.339 RESID 36 (D): N 120.136 120.136 119.674 0.462 RESID 36 (D): HA 4.096 4.096 4.448 -0.352 RESID 36 (D): CA 56.941 56.941 57.732 -0.791 RESID 36 (D): CB 39.104 39.104 41.029 -1.925 RESID 36 (D): H 8.330 8.330 8.822 -0.492 RESID 37 (F): N 121.883 121.883 118.927 2.956 RESID 37 (F): HA 4.258 4.258 4.440 -0.182 RESID 37 (F): CA 59.698 59.698 61.978 -2.280 RESID 37 (F): CB 40.185 40.185 39.386 0.799 RESID 37 (F): H 7.794 7.794 8.440 -0.646 RESID 38 (V): N 118.525 118.525 119.563 -1.038 RESID 38 (V): HA 3.039 3.039 3.507 -0.468 RESID 38 (V): CA 66.882 66.882 66.073 0.809 RESID 38 (V): CB 30.688 30.688 31.291 -0.603 RESID 38 (V): H 8.262 8.262 7.740 0.522 RESID 39 (K): HA 3.456 3.456 3.872 -0.416 RESID 39 (K): CA 59.054 59.054 59.210 -0.156 RESID 39 (K): CB 31.696 31.696 32.038 -0.342 RESID 40 (D): HA 4.445 4.445 4.365 0.080 RESID 40 (D): CA 56.985 56.985 55.983 1.002 RESID 40 (D): CB 40.692 40.692 41.155 -0.463 RESID 41 (I): N 120.641 120.641 118.838 1.803 RESID 41 (I): HA 4.025 4.025 4.257 -0.232 RESID 41 (I): CA 61.652 61.652 65.081 -3.429 RESID 41 (I): CB 38.064 38.064 39.261 -1.197 RESID 41 (I): H 8.788 8.788 8.166 0.622 RESID 42 (C): N 117.896 117.896 116.568 1.328 RESID 42 (C): CA 56.172 56.172 55.687 0.485 RESID 42 (C): CB 28.324 28.324 29.596 -1.272 RESID 42 (C): H 7.180 7.180 7.477 -0.297 RESID 43 (P): HA 4.315 4.315 4.041 0.274 RESID 43 (P): CA 65.003 65.003 64.456 0.547 RESID 43 (P): CB 30.715 30.715 30.941 -0.226 RESID 44 (W): N 113.823 113.823 115.672 -1.849 RESID 44 (W): HA 4.305 4.305 4.262 0.043 RESID 44 (W): CA 55.398 55.398 57.690 -2.292 RESID 44 (W): CB 27.811 27.811 29.215 -1.404 RESID 44 (W): H 6.591 6.591 7.562 -0.971 RESID 45 (F): N 123.100 123.100 115.283 7.817 RESID 45 (F): HA 4.001 4.001 4.988 -0.987 RESID 45 (F): CA 62.809 62.809 55.071 7.738 RESID 45 (F): CB 34.935 34.935 38.665 -3.730 RESID 45 (F): H 7.239 7.239 7.928 -0.689 RESID 46 (P): HA 4.012 4.012 4.403 -0.391 RESID 46 (P): CA 64.531 64.531 64.197 0.334 RESID 46 (P): CB 30.487 30.487 31.919 -1.432 RESID 47 (Q): N 114.502 114.502 118.237 -3.735 RESID 47 (Q): HA 3.937 3.937 4.152 -0.215 RESID 47 (Q): CA 58.404 58.404 58.001 0.403 RESID 47 (Q): CB 28.320 28.320 27.581 0.739 RESID 47 (Q): H 6.518 6.518 8.317 -1.799 RESID 48 (E): N 117.358 117.358 119.301 -1.943 RESID 48 (E): HA 4.038 4.038 4.160 -0.122 RESID 48 (E): CA 58.172 58.172 57.424 0.748 RESID 48 (E): CB 28.954 28.954 30.213 -1.259 RESID 48 (E): H 7.318 7.318 7.719 -0.401 RESID 49 (G): N 105.534 105.534 108.406 -2.872 RESID 49 (G): CA 47.303 47.303 45.717 1.586 RESID 49 (G): H 7.296 7.296 7.950 -0.654 RESID 50 (T): N 114.069 114.069 113.018 1.051 RESID 50 (T): HA 4.234 4.234 4.331 -0.097 RESID 50 (T): CA 61.683 61.683 60.678 1.005 RESID 50 (T): CB 70.718 70.718 70.492 0.226 RESID 50 (T): H 7.597 7.597 7.819 -0.222 RESID 51 (I): HA 4.125 4.125 4.281 -0.156 RESID 51 (I): CA 59.870 59.870 61.169 -1.299 RESID 51 (I): CB 35.288 35.288 39.607 -4.319 RESID 52 (D): N 121.791 121.791 123.423 -1.632 RESID 52 (D): HA 4.623 4.623 4.909 -0.286 RESID 52 (D): CA 51.732 51.732 53.445 -1.713 RESID 52 (D): CB 42.461 42.461 44.835 -2.374 RESID 52 (D): H 7.168 7.168 8.226 -1.058 RESID 53 (I): N 119.537 119.537 119.160 0.377 RESID 53 (I): HA 4.135 4.135 4.701 -0.566 RESID 53 (I): CA 61.796 61.796 62.262 -0.466 RESID 53 (I): CB 37.815 37.815 39.282 -1.467 RESID 53 (I): H 8.336 8.336 8.666 -0.330 RESID 54 (K): N 123.592 123.592 122.051 1.541 RESID 54 (K): HA 4.105 4.105 4.311 -0.206 RESID 54 (K): CA 59.972 59.972 60.239 -0.267 RESID 54 (K): CB 31.748 31.748 32.231 -0.483 RESID 54 (K): H 8.104 8.104 8.528 -0.424 RESID 55 (R): N 120.511 120.511 119.430 1.081 RESID 55 (R): HA 4.301 4.301 4.212 0.089 RESID 55 (R): CA 59.903 59.903 58.950 0.953 RESID 55 (R): CB 30.056 30.056 29.680 0.376 RESID 55 (R): H 9.196 9.196 8.538 0.658 RESID 56 (W): N 120.681 120.681 123.226 -2.545 RESID 56 (W): HA 4.703 4.703 4.586 0.117 RESID 56 (W): CA 59.406 59.406 60.051 -0.645 RESID 56 (W): CB 30.014 30.014 29.156 0.858 RESID 56 (W): H 8.899 8.899 8.600 0.299 RESID 57 (R): N 122.115 122.115 119.126 2.989 RESID 57 (R): HA 4.407 4.407 3.220 1.187 RESID 57 (R): CA 60.027 60.027 58.303 1.724 RESID 57 (R): CB 29.786 29.786 29.538 0.248 RESID 57 (R): H 9.210 9.210 8.037 1.173 RESID 58 (R): N 120.918 120.918 119.563 1.355 RESID 58 (R): CA 59.845 59.845 59.715 0.130 RESID 58 (R): CB 29.729 29.729 30.136 -0.407 RESID 58 (R): H 7.640 7.640 7.723 -0.083 RESID 59 (V): HA 3.764 3.764 3.743 0.021 RESID 59 (V): CA 66.000 66.000 66.162 -0.162 RESID 59 (V): CB 30.832 30.832 31.494 -0.662 RESID 59 (V): H 7.916 7.916 7.617 0.299 RESID 60 (G): N 106.856 106.856 107.039 -0.183 RESID 60 (G): CA 46.081 46.081 46.898 -0.817 RESID 60 (G): H 7.623 7.623 8.138 -0.515 RESID 61 (D): N 123.308 123.308 122.206 1.102 RESID 61 (D): HA 4.225 4.225 4.230 -0.005 RESID 61 (D): CA 56.800 56.800 57.154 -0.354 RESID 61 (D): CB 39.484 39.484 40.739 -1.255 RESID 61 (D): H 8.203 8.203 7.811 0.392 RESID 62 (C): N 120.841 120.841 118.717 2.124 RESID 62 (C): HA 4.238 4.238 4.143 0.095 RESID 62 (C): CA 62.950 62.950 63.846 -0.896 RESID 62 (C): CB 26.503 26.503 27.089 -0.586 RESID 62 (C): H 7.795 7.795 7.576 0.219 RESID 63 (F): N 119.763 119.763 120.691 -0.928 RESID 63 (F): HA 4.278 4.278 4.205 0.073 RESID 63 (F): CA 58.657 58.657 60.321 -1.663 RESID 63 (F): CB 36.990 36.990 38.930 -1.940 RESID 63 (F): H 8.647 8.647 7.917 0.730 RESID 64 (Q): N 118.578 118.578 119.180 -0.602 RESID 64 (Q): HA 4.308 4.308 3.783 0.525 RESID 64 (Q): CA 59.333 59.333 58.661 0.672 RESID 64 (Q): CB 28.579 28.579 28.337 0.242 RESID 64 (Q): H 8.261 8.261 8.376 -0.115 RESID 65 (D): N 119.534 119.534 121.478 -1.944 RESID 65 (D): HA 4.484 4.484 4.315 0.169 RESID 65 (D): CA 57.329 57.329 57.346 -0.017 RESID 65 (D): CB 39.671 39.671 40.777 -1.106 RESID 65 (D): H 8.338 8.338 8.283 0.055 RESID 66 (Y): N 123.600 123.600 121.906 1.694 RESID 66 (Y): HA 4.502 4.502 4.081 0.421 RESID 66 (Y): CA 61.231 61.231 62.142 -0.911 RESID 66 (Y): CB 38.433 38.433 38.507 -0.074 RESID 66 (Y): H 7.804 7.804 8.044 -0.240 RESID 67 (Y): N 122.825 122.825 118.716 4.109 RESID 67 (Y): HA 3.997 3.997 3.724 0.273 RESID 67 (Y): CA 61.903 61.903 61.882 0.021 RESID 67 (Y): CB 38.946 38.946 38.325 0.621 RESID 67 (Y): H 9.100 9.100 8.346 0.754 RESID 68 (N): N 118.826 118.826 116.346 2.480 RESID 68 (N): HA 4.283 4.283 4.543 -0.260 RESID 68 (N): CA 55.432 55.432 55.248 0.184 RESID 68 (N): CB 37.876 37.876 38.560 -0.684 RESID 68 (N): H 8.853 8.853 8.554 0.299 RESID 69 (T): N 114.242 114.242 114.379 -0.137 RESID 69 (T): HA 3.837 3.837 3.877 -0.040 RESID 69 (T): CA 65.328 65.328 66.009 -0.681 RESID 69 (T): CB 69.249 69.249 68.439 0.810 RESID 69 (T): H 7.847 7.847 7.862 -0.015 RESID 70 (F): N 117.970 117.970 116.551 1.419 RESID 70 (F): HA 4.564 4.564 4.616 -0.052 RESID 70 (F): CA 58.242 58.242 57.891 0.351 RESID 70 (F): CB 41.074 41.074 39.429 1.645 RESID 70 (F): H 8.489 8.489 7.319 1.170 RESID 71 (G): N 109.516 109.516 107.443 2.073 RESID 71 (G): CA 45.032 45.032 44.751 0.281 RESID 71 (G): H 7.968 7.968 7.900 0.068 RESID 72 (P): HA 4.711 4.711 4.430 0.281 RESID 72 (P): CA 63.297 63.297 62.523 0.774 RESID 72 (P): CB 31.744 31.744 32.415 -0.671 RESID 73 (E): N 117.720 117.720 123.004 -5.284 RESID 73 (E): HA 3.899 3.899 4.213 -0.314 RESID 73 (E): CA 58.736 58.736 58.148 0.588 RESID 73 (E): CB 28.863 28.863 30.048 -1.185 RESID 73 (E): H 8.586 8.586 8.565 0.021 RESID 74 (K): N 116.974 116.974 118.358 -1.384 RESID 74 (K): HA 4.389 4.389 4.553 -0.164 RESID 74 (K): CA 55.185 55.185 56.321 -1.136 RESID 74 (K): CB 34.087 34.087 34.064 0.023 RESID 74 (K): H 7.505 7.505 8.137 -0.632 RESID 75 (V): N 117.309 117.309 122.262 -4.953 RESID 75 (V): HA 4.313 4.313 4.385 -0.072 RESID 75 (V): CA 62.045 62.045 60.367 1.677 RESID 75 (V): CB 31.984 31.984 33.115 -1.131 RESID 75 (V): H 7.402 7.402 8.028 -0.626 RESID 76 (P): HA 4.562 4.562 4.576 -0.014 RESID 76 (P): CA 61.687 61.687 62.730 -1.043 RESID 76 (P): CB 31.731 31.731 32.635 -0.904 RESID 77 (V): N 120.870 120.870 122.068 -1.198 RESID 77 (V): HA 3.828 3.828 4.143 -0.315 RESID 77 (V): CA 65.838 65.838 64.075 1.763 RESID 77 (V): CB 31.387 31.387 32.130 -0.743 RESID 77 (V): H 8.473 8.473 8.715 -0.242 RESID 78 (I): HA 3.852 3.852 3.793 0.059 RESID 78 (I): CA 61.125 61.125 63.943 -2.818 RESID 78 (I): CB 37.135 37.135 36.895 0.240 RESID 78 (I): H 8.388 8.388 8.053 0.335 RESID 79 (A): N 123.960 123.960 123.543 0.417 RESID 79 (A): HA 3.890 3.890 2.507 1.383 RESID 79 (A): CA 54.889 54.889 54.062 0.827 RESID 79 (A): CB 17.623 17.623 17.972 -0.349 RESID 79 (A): H 7.953 7.953 7.539 0.414 RESID 80 (F): N 114.330 114.330 115.035 -0.705 RESID 80 (F): HA 4.431 4.431 4.441 -0.010 RESID 80 (F): CA 61.312 61.312 60.027 1.285 RESID 80 (F): CB 37.656 37.656 39.174 -1.518 RESID 80 (F): H 7.499 7.499 7.946 -0.447 RESID 81 (S): N 115.971 115.971 114.049 1.922 RESID 81 (S): HA 4.206 4.206 4.456 -0.250 RESID 81 (S): CA 58.432 58.432 59.184 -0.751 RESID 81 (S): CB 63.575 63.575 63.861 -0.286 RESID 81 (S): H 8.225 8.225 7.679 0.546 RESID 82 (Y): N 121.997 121.997 122.238 -0.241 RESID 82 (Y): HA 4.447 4.447 4.421 0.026 RESID 82 (Y): CA 55.885 55.885 58.615 -2.731 RESID 82 (Y): CB 37.838 37.838 37.463 0.375 RESID 82 (Y): H 8.378 8.378 7.410 0.968 RESID 83 (W): N 120.268 120.268 121.975 -1.707 RESID 83 (W): CA 57.393 57.393 62.551 -5.158 RESID 83 (W): CB 28.894 28.894 29.782 -0.888 RESID 83 (W): H 8.546 8.546 8.857 -0.311 RESID 84 (N): HA 4.220 4.220 4.249 -0.029 RESID 84 (N): CA 56.629 56.629 56.783 -0.154 RESID 84 (N): CB 39.065 39.065 37.748 1.317 RESID 85 (L): HA 4.046 4.046 4.141 -0.095 RESID 85 (L): CA 58.142 58.142 56.852 1.290 RESID 85 (L): CB 41.692 41.692 42.118 -0.426 RESID 86 (I): N 117.000 117.000 120.137 -3.137 RESID 86 (I): HA 3.446 3.446 3.441 0.005 RESID 86 (I): CA 61.283 61.283 63.695 -2.412 RESID 86 (I): CB 34.412 34.412 36.097 -1.685 RESID 86 (I): H 7.882 7.882 7.729 0.153 RESID 87 (K): HA 3.226 3.226 3.767 -0.541 RESID 87 (K): CA 59.996 59.996 58.941 1.055 RESID 87 (K): CB 31.050 31.050 31.509 -0.459 RESID 88 (E): N 116.404 116.404 118.045 -1.641 RESID 88 (E): HA 3.847 3.847 4.345 -0.498 RESID 88 (E): CA 58.911 58.911 58.376 0.535 RESID 88 (E): CB 28.969 28.969 28.965 0.004 RESID 88 (E): H 7.689 7.689 7.651 0.038 RESID 89 (L): N 118.193 118.193 121.019 -2.826 RESID 89 (L): HA 3.889 3.889 4.127 -0.238 RESID 89 (L): CA 57.963 57.963 56.764 1.200 RESID 89 (L): CB 41.300 41.300 42.002 -0.702 RESID 89 (L): H 7.415 7.415 7.588 -0.173 RESID 90 (I): N 115.471 115.471 120.341 -4.870 RESID 90 (I): HA 3.418 3.418 3.679 -0.261 RESID 90 (I): CA 64.908 64.908 64.142 0.766 RESID 90 (I): CB 37.594 37.594 37.636 -0.042 RESID 90 (I): H 7.718 7.718 7.491 0.227 RESID 91 (D): HA 3.720 3.720 4.527 -0.807 RESID 91 (D): CA 57.664 57.664 56.837 0.827 RESID 91 (D): CB 40.532 40.532 40.117 0.415 RESID 92 (K): N 119.253 119.253 118.627 0.626 RESID 92 (K): CA 58.897 58.897 55.883 3.014 RESID 92 (K): CB 31.988 31.988 31.593 0.395 RESID 92 (K): H 7.869 7.869 7.671 0.198 RESID 93 (K): HA 4.531 4.531 4.067 0.464 RESID 93 (K): CA 55.258 55.258 58.935 -3.677 RESID 93 (K): CB 32.169 32.169 31.785 0.384 RESID 94 (E): N 116.729 116.729 120.748 -4.019 RESID 94 (E): HA 4.133 4.133 4.082 0.051 RESID 94 (E): CA 59.319 59.319 59.064 0.255 RESID 94 (E): CB 27.375 27.375 29.229 -1.853 RESID 94 (E): H 8.393 8.393 7.732 0.661 RESID 95 (V): N 121.696 121.696 117.241 4.455 RESID 95 (V): HA 4.482 4.482 3.839 0.643 RESID 95 (V): CA 66.721 66.721 63.711 3.010 RESID 95 (V): CB 33.894 33.894 32.431 1.463 RESID 95 (V): H 7.923 7.923 7.748 0.175 RESID 97 (P): HA 4.358 4.358 4.635 -0.277 RESID 97 (P): CA 62.607 62.607 62.124 0.483 RESID 97 (P): CB 31.874 31.874 32.771 -0.897 RESID 98 (Q): N 117.731 117.731 119.344 -1.613 RESID 98 (Q): HA 3.925 3.925 4.015 -0.090 RESID 98 (Q): CA 58.608 58.608 58.817 -0.209 RESID 98 (Q): CB 28.521 28.521 28.251 0.270 RESID 98 (Q): H 8.359 8.359 8.643 -0.284 RESID 99 (V): N 121.326 121.326 117.740 3.586 RESID 99 (V): HA 3.420 3.420 3.721 -0.301 RESID 99 (V): CA 66.404 66.404 65.287 1.117 RESID 99 (V): CB 31.619 31.619 31.379 0.240 RESID 99 (V): H 7.901 7.901 8.111 -0.210 RESID 100 (M): N 120.447 120.447 116.360 4.087 RESID 100 (M): HA 3.812 3.812 4.363 -0.551 RESID 100 (M): CA 59.297 59.297 58.001 1.296 RESID 100 (M): CB 32.099 32.099 33.210 -1.111 RESID 100 (M): H 7.509 7.509 7.583 -0.074 RESID 101 (A): N 119.458 119.458 121.525 -2.067 RESID 101 (A): HA 4.210 4.210 4.223 -0.013 RESID 101 (A): CA 54.752 54.752 54.435 0.317 RESID 101 (A): CB 17.521 17.521 18.504 -0.983 RESID 101 (A): H 7.889 7.889 7.568 0.321 RESID 102 (A): N 119.627 119.627 120.919 -1.292 RESID 102 (A): HA 3.993 3.993 4.086 -0.093 RESID 102 (A): CA 54.888 54.888 54.399 0.489 RESID 102 (A): CB 17.344 17.344 18.321 -0.977 RESID 102 (A): H 7.563 7.563 8.350 -0.787 RESID 103 (V): N 122.690 122.690 118.545 4.145 RESID 103 (V): HA 4.073 4.073 3.844 0.229 RESID 103 (V): CA 61.685 61.685 65.376 -3.691 RESID 103 (V): CB 33.222 33.222 31.712 1.510 RESID 103 (V): H 8.828 8.828 7.977 0.851 RESID 104 (A): N 128.041 128.041 118.862 9.179 RESID 104 (A): HA 4.269 4.269 4.161 0.108 RESID 104 (A): CA 52.141 52.141 54.245 -2.104 RESID 104 (A): CB 18.940 18.940 18.333 0.607 RESID 104 (A): H 8.367 8.367 7.533 0.834 RESID 105 (Q): N 120.265 120.265 116.147 4.118 RESID 105 (Q): CA 56.931 56.931 56.648 0.283 RESID 105 (Q): CB 29.020 29.020 30.595 -1.575 RESID 105 (Q): H 8.356 8.356 7.882 0.474 RESID 106 (T): HA 4.320 4.320 4.135 0.185 RESID 106 (T): CA 61.346 61.346 65.464 -4.118 RESID 106 (T): CB 69.293 69.293 69.073 0.220 RESID 107 (E): N 122.706 122.706 119.432 3.274 RESID 107 (E): HA 4.182 4.182 4.430 -0.248 RESID 107 (E): CA 56.576 56.576 57.201 -0.625 RESID 107 (E): CB 29.936 29.936 31.825 -1.889 RESID 107 (E): H 8.404 8.404 7.513 0.891 RESID 108 (E): N 122.034 122.034 116.141 5.893 RESID 108 (E): HA 4.161 4.161 3.975 0.186 RESID 108 (E): CA 56.649 56.649 57.093 -0.444 RESID 108 (E): CB 29.676 29.676 29.545 0.131 RESID 108 (E): H 7.341 7.341 7.653 -0.312 RESID 109 (I): N 122.151 122.151 114.780 7.371 RESID 109 (I): HA 4.047 4.047 4.285 -0.238 RESID 109 (I): CA 61.565 61.565 62.002 -0.437 RESID 109 (I): CB 38.104 38.104 38.391 -0.286 RESID 109 (I): H 8.058 8.058 8.637 -0.579 RESID 110 (L): N 122.427 122.427 122.446 -0.019 RESID 110 (L): HA 4.276 4.276 4.098 0.178 RESID 110 (L): CA 55.151 55.151 56.816 -1.665 RESID 110 (L): CB 32.255 32.255 41.667 -9.412 RESID 110 (L): H 8.194 8.194 8.076 0.118 RESID 111 (K): HA 4.247 4.247 4.075 0.172 RESID 111 (K): CA 56.137 56.137 58.567 -2.430 RESID 111 (K): CB 32.569 32.569 31.901 0.668 RESID 112 (S): N 116.453 116.453 110.529 5.924 RESID 112 (S): HA 4.175 4.175 4.048 0.127 RESID 112 (S): CA 58.311 58.311 60.444 -2.133 RESID 112 (S): CB 63.441 63.441 62.412 1.029 RESID 112 (S): H 8.204 8.204 8.213 -0.009 RESID 113 (N): N 119.747 119.747 115.952 3.795 RESID 113 (N): HA 4.644 4.644 4.812 -0.168 RESID 113 (N): CA 53.645 53.645 52.257 1.388 RESID 113 (N): CB 38.646 38.646 39.514 -0.868 RESID 113 (N): H 7.944 7.944 7.418 0.526 RESID 114 (S): N 115.433 115.433 115.123 0.310 RESID 114 (S): HA 4.336 4.336 4.477 -0.141 RESID 114 (S): CA 58.711 58.711 59.667 -0.956 RESID 114 (S): CB 63.308 63.308 61.841 1.467 RESID 114 (S): H 7.962 7.962 8.574 -0.612 RESID 115 (Q): N 121.682 121.682 119.418 2.264 RESID 115 (Q): HA 4.274 4.274 4.728 -0.454 RESID 115 (Q): CA 56.193 56.193 54.899 1.294 RESID 115 (Q): CB 28.807 28.807 31.291 -2.484 RESID 115 (Q): H 8.207 8.207 8.157 0.050 RESID 116 (T): N 114.715 114.715 109.187 5.528 RESID 116 (T): HA 4.225 4.225 4.725 -0.500 RESID 116 (T): CA 62.109 62.109 59.203 2.906 RESID 116 (T): CB 69.336 69.336 72.035 -2.699 RESID 116 (T): H 8.062 8.062 7.807 0.255 RESID 117 (D): N 122.602 122.602 121.452 1.150 RESID 117 (D): HA 4.568 4.568 4.189 0.379 RESID 117 (D): CA 54.204 54.204 56.574 -2.370 RESID 117 (D): CB 40.665 40.665 39.963 0.702 RESID 117 (D): H 8.065 8.065 8.687 -0.622 RESID 118 (L): N 122.140 122.140 118.818 3.322 RESID 118 (L): HA 4.155 4.155 3.808 0.347 RESID 118 (L): CA 55.423 55.423 55.606 -0.183 RESID 118 (L): CB 41.873 41.873 41.756 0.117 RESID 118 (L): H 8.085 8.085 7.820 0.265 RESID 119 (E): N 119.672 119.672 116.119 3.553 RESID 119 (E): HA 4.068 4.068 3.622 0.446 RESID 119 (E): CA 56.565 56.565 58.074 -1.508 RESID 119 (E): CB 29.572 29.572 28.345 1.227 RESID 119 (E): H 8.143 8.143 7.841 0.302 RESID 120 (H): N 118.301 118.301 119.432 -1.131 RESID 120 (H): CA 55.883 55.883 54.434 1.449 RESID 120 (H): CB 29.270 29.270 29.382 -0.112 RESID 120 (H): H 8.107 8.107 7.852 0.255 RESID 121 (H): HA 4.008 4.008 4.143 -0.135 RESID 121 (H): CA 55.166 55.166 56.488 -1.322 RESID 121 (H): CB 28.759 28.759 26.929 1.830 RESID 122 (H): N 122.407 122.407 120.355 2.052 RESID 122 (H): HA 4.218 4.218 4.879 -0.661 RESID 122 (H): CA 56.081 56.081 53.778 2.303 RESID 122 (H): CB 29.371 29.371 33.026 -3.655 RESID 122 (H): H 8.489 8.489 8.064 0.425 RESID 123 (H): N 122.868 122.868 121.161 1.707 RESID 123 (H): HA 4.387 4.387 4.493 -0.106 RESID 123 (H): CA 56.310 56.310 56.072 0.238 RESID 123 (H): CB 29.502 29.502 29.553 -0.051 RESID 123 (H): H 8.596 8.596 8.872 -0.276 RESID 124 (H): N 123.734 123.734 127.517 -3.783 RESID 124 (H): HA 4.557 4.557 4.857 -0.300 RESID 124 (H): CA 55.385 55.385 54.381 1.004 RESID 124 (H): CB 29.358 29.358 28.099 1.259 RESID 124 (H): H 8.255 8.255 8.094 0.161 N HA C CA CB H RESID 4 (E): -0.452 0.497 ----- 0.164 -0.097 -1.344 RESID 5 (L): -6.431 -0.405 ----- -0.044 -1.139 0.547 RESID 6 (S): -3.973 -0.013 ----- -1.519 0.806 0.105 RESID 7 (Q): -5.150 -0.088 ----- -0.383 0.094 0.618 RESID 8 (H): ----- -0.642 ----- -0.488 -0.996 ----- RESID 9 (E): 0.971 -0.277 ----- 0.869 -0.612 -0.773 RESID 10 (R): -1.395 0.066 ----- -1.317 -0.987 0.653 RESID 11 (Y): 1.816 -0.044 ----- -1.083 -0.577 -0.946 RESID 12 (V): 0.053 -0.537 ----- 0.139 -0.756 0.309 RESID 13 (E): -0.943 0.107 ----- 0.159 0.024 0.273 RESID 14 (Q): -0.264 -0.391 ----- 0.908 1.336 -0.718 RESID 15 (L): 0.891 -0.136 ----- 0.750 -0.459 -0.192 RESID 16 (K): ----- -0.189 ----- 0.029 -0.138 ----- RESID 17 (Q): -0.875 -0.189 ----- -0.255 -0.712 -0.233 RESID 18 (A): -2.899 -0.388 ----- -0.002 -1.247 0.084 RESID 19 (L): -1.354 -0.307 ----- 0.608 -1.064 -0.361 RESID 20 (K): -3.988 -0.089 ----- -0.234 -1.904 0.191 RESID 21 (T): 4.208 -0.126 ----- 0.136 0.390 -0.680 RESID 22 (R): -0.574 -0.101 ----- -1.691 -1.547 -0.252 RESID 23 (G): 0.756 ----- ----- -0.040 ----- 0.296 RESID 24 (V): -1.489 0.263 ----- -3.257 0.263 -0.276 RESID 25 (K): 12.453 0.014 ----- -0.307 -0.826 1.092 RESID 26 (V): -0.263 -0.141 ----- -1.466 1.671 -1.220 RESID 27 (K): -2.160 -0.088 ----- 0.686 -3.782 0.319 RESID 28 (Y): ----- -0.442 ----- -2.340 2.264 ----- RESID 29 (A): -6.563 -0.493 ----- -0.009 -0.986 -0.477 RESID 30 (D): -1.565 -0.213 ----- 0.076 0.342 -1.776 RESID 31 (L): 2.621 -0.851 ----- -0.169 -1.610 -0.263 RESID 32 (L): 3.855 -0.662 ----- -0.275 -1.272 0.898 RESID 33 (K): -1.749 -0.028 ----- -0.752 -0.118 -0.368 RESID 34 (F): -3.148 ----- ----- -5.133 2.075 -0.809 RESID 35 (F): ----- -0.303 ----- -0.303 -2.339 ----- RESID 36 (D): 0.462 -0.352 ----- -0.791 -1.925 -0.492 RESID 37 (F): 2.956 -0.182 ----- -2.280 0.799 -0.646 RESID 38 (V): -1.038 -0.468 ----- 0.809 -0.603 0.522 RESID 39 (K): ----- -0.416 ----- -0.156 -0.342 ----- RESID 40 (D): ----- 0.080 ----- 1.002 -0.463 ----- RESID 41 (I): 1.803 -0.232 ----- -3.429 -1.197 0.622 RESID 42 (C): 1.328 ----- ----- 0.485 -1.272 -0.297 RESID 43 (P): ----- 0.274 ----- 0.547 -0.226 ----- RESID 44 (W): -1.849 0.043 ----- -2.292 -1.404 -0.971 RESID 45 (F): 7.817 -0.987 ----- 7.738 -3.730 -0.689 RESID 46 (P): ----- -0.391 ----- 0.334 -1.432 ----- RESID 47 (Q): -3.735 -0.215 ----- 0.403 0.739 -1.799 RESID 48 (E): -1.943 -0.122 ----- 0.748 -1.259 -0.401 RESID 49 (G): -2.872 ----- ----- 1.586 ----- -0.654 RESID 50 (T): 1.051 -0.097 ----- 1.005 0.226 -0.222 RESID 51 (I): ----- -0.156 ----- -1.299 -4.319 ----- RESID 52 (D): -1.632 -0.286 ----- -1.713 -2.374 -1.058 RESID 53 (I): 0.377 -0.566 ----- -0.466 -1.467 -0.330 RESID 54 (K): 1.541 -0.206 ----- -0.267 -0.483 -0.424 RESID 55 (R): 1.081 0.089 ----- 0.953 0.376 0.658 RESID 56 (W): -2.545 0.117 ----- -0.645 0.858 0.299 RESID 57 (R): 2.989 1.187 ----- 1.724 0.248 1.173 RESID 58 (R): 1.355 ----- ----- 0.130 -0.407 -0.083 RESID 59 (V): ----- 0.021 ----- -0.162 -0.662 0.299 RESID 60 (G): -0.183 ----- ----- -0.817 ----- -0.515 RESID 61 (D): 1.102 -0.005 ----- -0.354 -1.255 0.392 RESID 62 (C): 2.124 0.095 ----- -0.896 -0.586 0.219 RESID 63 (F): -0.928 0.073 ----- -1.663 -1.940 0.730 RESID 64 (Q): -0.602 0.525 ----- 0.672 0.242 -0.115 RESID 65 (D): -1.944 0.169 ----- -0.017 -1.106 0.055 RESID 66 (Y): 1.694 0.421 ----- -0.911 -0.074 -0.240 RESID 67 (Y): 4.109 0.273 ----- 0.021 0.621 0.754 RESID 68 (N): 2.480 -0.260 ----- 0.184 -0.684 0.299 RESID 69 (T): -0.137 -0.040 ----- -0.681 0.810 -0.015 RESID 70 (F): 1.419 -0.052 ----- 0.351 1.645 1.170 RESID 71 (G): 2.073 ----- ----- 0.281 ----- 0.068 RESID 72 (P): ----- 0.281 ----- 0.774 -0.671 ----- RESID 73 (E): -5.284 -0.314 ----- 0.588 -1.185 0.021 RESID 74 (K): -1.384 -0.164 ----- -1.136 0.023 -0.632 RESID 75 (V): -4.953 -0.072 ----- 1.677 -1.131 -0.626 RESID 76 (P): ----- -0.014 ----- -1.043 -0.904 ----- RESID 77 (V): -1.198 -0.315 ----- 1.763 -0.743 -0.242 RESID 78 (I): ----- 0.059 ----- -2.818 0.240 0.335 RESID 79 (A): 0.417 1.383 ----- 0.827 -0.349 0.414 RESID 80 (F): -0.705 -0.010 ----- 1.285 -1.518 -0.447 RESID 81 (S): 1.922 -0.250 ----- -0.751 -0.286 0.546 RESID 82 (Y): -0.241 0.026 ----- -2.731 0.375 0.968 RESID 83 (W): -1.707 ----- ----- -5.158 -0.888 -0.311 RESID 84 (N): ----- -0.029 ----- -0.154 1.317 ----- RESID 85 (L): ----- -0.095 ----- 1.290 -0.426 ----- RESID 86 (I): -3.137 0.005 ----- -2.412 -1.685 0.153 RESID 87 (K): ----- -0.541 ----- 1.055 -0.459 ----- RESID 88 (E): -1.641 -0.498 ----- 0.535 0.004 0.038 RESID 89 (L): -2.826 -0.238 ----- 1.200 -0.702 -0.173 RESID 90 (I): -4.870 -0.261 ----- 0.766 -0.042 0.227 RESID 91 (D): ----- -0.807 ----- 0.827 0.415 ----- RESID 92 (K): 0.626 ----- ----- 3.014 0.395 0.198 RESID 93 (K): ----- 0.464 ----- -3.677 0.384 ----- RESID 94 (E): -4.019 0.051 ----- 0.255 -1.853 0.661 RESID 95 (V): 4.455 0.643 ----- 3.010 1.463 0.175 RESID 97 (P): ----- -0.277 ----- 0.483 -0.897 ----- RESID 98 (Q): -1.613 -0.090 ----- -0.209 0.270 -0.284 RESID 99 (V): 3.586 -0.301 ----- 1.117 0.240 -0.210 RESID 100 (M): 4.087 -0.551 ----- 1.296 -1.111 -0.074 RESID 101 (A): -2.067 -0.013 ----- 0.317 -0.983 0.321 RESID 102 (A): -1.292 -0.093 ----- 0.489 -0.977 -0.787 RESID 103 (V): 4.145 0.229 ----- -3.691 1.510 0.851 RESID 104 (A): 9.179 0.108 ----- -2.104 0.607 0.834 RESID 105 (Q): 4.118 ----- ----- 0.283 -1.575 0.474 RESID 106 (T): ----- 0.185 ----- -4.118 0.220 ----- RESID 107 (E): 3.274 -0.248 ----- -0.625 -1.889 0.891 RESID 108 (E): 5.893 0.186 ----- -0.444 0.131 -0.312 RESID 109 (I): 7.371 -0.238 ----- -0.437 -0.286 -0.579 RESID 110 (L): -0.019 0.178 ----- -1.665 -9.412 0.118 RESID 111 (K): ----- 0.172 ----- -2.430 0.668 ----- RESID 112 (S): 5.924 0.127 ----- -2.133 1.029 -0.009 RESID 113 (N): 3.795 -0.168 ----- 1.388 -0.868 0.526 RESID 114 (S): 0.310 -0.141 ----- -0.956 1.467 -0.612 RESID 115 (Q): 2.264 -0.454 ----- 1.294 -2.484 0.050 RESID 116 (T): 5.528 -0.500 ----- 2.906 -2.699 0.255 RESID 117 (D): 1.150 0.379 ----- -2.370 0.702 -0.622 RESID 118 (L): 3.322 0.347 ----- -0.183 0.117 0.265 RESID 119 (E): 3.553 0.446 ----- -1.508 1.227 0.302 RESID 120 (H): -1.131 ----- ----- 1.449 -0.112 0.255 RESID 121 (H): ----- -0.135 ----- -1.322 1.830 ----- RESID 122 (H): 2.052 -0.661 ----- 2.303 -3.655 0.425 RESID 123 (H): 1.707 -0.106 ----- 0.238 -0.051 -0.276 RESID 124 (H): -3.783 -0.300 ----- 1.004 1.259 0.161 DATA CS_STAT_INFO N RMS: 3.319 ppm Count: 99 Average Difference: -0.402 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 114 Average Difference: 0.093 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.694 ppm Count: 121 Average Difference: 0.207 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 1.552 ppm Count: 117 Average Difference: 0.523 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 101 Average Difference: 0.027 +/- 0.605 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.253 2.107 RESID 3 (Q): HA 3.888 3.888 4.383 -0.495 RESID 3 (Q): CA 58.742 58.742 56.650 2.092 RESID 3 (Q): CB 28.383 28.383 28.927 -0.544 RESID 3 (Q): H 9.398 9.398 8.500 0.898 RESID 4 (E): N 119.689 119.689 119.957 -0.268 RESID 4 (E): HA 4.674 4.674 4.190 0.484 RESID 4 (E): CA 57.807 57.807 58.334 -0.527 RESID 4 (E): CB 28.700 28.700 29.186 -0.486 RESID 4 (E): H 7.464 7.464 8.831 -1.367 RESID 5 (L): N 114.872 114.872 121.968 -7.096 RESID 5 (L): HA 3.701 3.701 4.120 -0.419 RESID 5 (L): CA 57.738 57.738 58.151 -0.413 RESID 5 (L): CB 40.815 40.815 41.972 -1.157 RESID 5 (L): H 8.206 8.206 7.681 0.525 RESID 6 (S): N 109.762 109.762 113.313 -3.551 RESID 6 (S): HA 4.092 4.092 4.100 -0.008 RESID 6 (S): CA 60.415 60.415 62.016 -1.601 RESID 6 (S): CB 63.391 63.391 62.491 0.900 RESID 6 (S): H 8.253 8.253 8.304 -0.051 RESID 7 (Q): N 117.498 117.498 122.334 -4.836 RESID 7 (Q): HA 3.955 3.955 4.186 -0.231 RESID 7 (Q): CA 58.425 58.425 58.643 -0.218 RESID 7 (Q): CB 28.739 28.739 28.705 0.034 RESID 7 (Q): H 8.673 8.673 7.873 0.800 RESID 8 (H): HA 3.797 3.797 4.419 -0.622 RESID 8 (H): CA 59.055 59.055 59.590 -0.534 RESID 8 (H): CB 29.109 29.109 30.114 -1.005 RESID 9 (E): N 120.354 120.354 119.757 0.597 RESID 9 (E): HA 3.959 3.959 4.312 -0.353 RESID 9 (E): CA 60.258 60.258 58.657 1.601 RESID 9 (E): CB 29.227 29.227 29.319 -0.092 RESID 9 (E): H 7.690 7.690 8.500 -0.810 RESID 10 (R): N 118.753 118.753 120.362 -1.609 RESID 10 (R): HA 4.099 4.099 4.044 0.055 RESID 10 (R): CA 58.221 58.221 59.550 -1.329 RESID 10 (R): CB 29.095 29.095 30.137 -1.042 RESID 10 (R): H 8.928 8.928 7.979 0.949 RESID 11 (Y): N 121.288 121.288 119.491 1.797 RESID 11 (Y): HA 4.189 4.189 4.294 -0.105 RESID 11 (Y): CA 61.236 61.236 62.400 -1.164 RESID 11 (Y): CB 37.861 37.861 38.303 -0.442 RESID 11 (Y): H 7.562 7.562 8.620 -1.058 RESID 12 (V): N 119.304 119.304 119.602 -0.298 RESID 12 (V): HA 3.083 3.083 3.705 -0.622 RESID 12 (V): CA 66.835 66.835 66.279 0.556 RESID 12 (V): CB 31.099 31.099 31.769 -0.670 RESID 12 (V): H 8.075 8.075 7.511 0.564 RESID 13 (E): N 119.685 119.685 120.179 -0.494 RESID 13 (E): HA 4.155 4.155 4.015 0.140 RESID 13 (E): CA 59.425 59.425 59.361 0.064 RESID 13 (E): CB 29.188 29.188 29.204 -0.017 RESID 13 (E): H 8.278 8.278 8.076 0.202 RESID 14 (Q): N 119.682 119.682 119.834 -0.152 RESID 14 (Q): HA 3.656 3.656 4.033 -0.377 RESID 14 (Q): CA 59.969 59.969 59.039 0.930 RESID 14 (Q): CB 29.673 29.673 28.617 1.056 RESID 14 (Q): H 7.653 7.653 8.199 -0.546 RESID 15 (L): N 121.000 121.000 119.068 1.932 RESID 15 (L): HA 3.921 3.921 4.098 -0.177 RESID 15 (L): CA 58.455 58.455 57.316 1.139 RESID 15 (L): CB 40.760 40.760 41.141 -0.381 RESID 15 (L): H 8.402 8.402 8.483 -0.081 RESID 16 (K): HA 3.696 3.696 3.884 -0.188 RESID 16 (K): CA 60.258 60.258 60.317 -0.059 RESID 16 (K): CB 32.135 32.135 32.305 -0.170 RESID 17 (Q): N 117.558 117.558 118.506 -0.948 RESID 17 (Q): HA 3.887 3.887 4.089 -0.202 RESID 17 (Q): CA 58.442 58.442 58.680 -0.238 RESID 17 (Q): CB 28.045 28.045 28.792 -0.747 RESID 17 (Q): H 7.849 7.849 7.933 -0.084 RESID 18 (A): N 120.288 120.288 123.240 -2.952 RESID 18 (A): HA 3.788 3.788 4.177 -0.389 RESID 18 (A): CA 54.893 54.893 54.887 0.006 RESID 18 (A): CB 17.396 17.396 18.646 -1.250 RESID 18 (A): H 8.504 8.504 8.392 0.112 RESID 19 (L): N 116.974 116.974 118.117 -1.143 RESID 19 (L): HA 3.759 3.759 4.054 -0.295 RESID 19 (L): CA 57.552 57.552 56.965 0.587 RESID 19 (L): CB 40.693 40.693 41.654 -0.961 RESID 19 (L): H 8.143 8.143 8.418 -0.275 RESID 20 (K): N 117.776 117.776 121.801 -4.025 RESID 20 (K): HA 3.955 3.955 4.087 -0.132 RESID 20 (K): CA 59.544 59.544 59.608 -0.063 RESID 20 (K): CB 30.486 30.486 32.391 -1.905 RESID 20 (K): H 8.340 8.340 8.031 0.309 RESID 21 (T): N 116.373 116.373 112.432 3.941 RESID 21 (T): HA 4.107 4.107 4.220 -0.113 RESID 21 (T): CA 64.611 64.611 64.528 0.083 RESID 21 (T): CB 68.811 68.811 68.396 0.415 RESID 21 (T): H 7.302 7.302 7.993 -0.691 RESID 22 (R): N 118.647 118.647 119.214 -0.567 RESID 22 (R): HA 4.362 4.362 4.475 -0.113 RESID 22 (R): CA 54.065 54.065 55.666 -1.601 RESID 22 (R): CB 29.528 29.528 31.180 -1.652 RESID 22 (R): H 7.290 7.290 7.584 -0.294 RESID 23 (G): N 108.637 108.637 107.505 1.132 RESID 23 (G): CA 46.112 46.112 45.394 0.718 RESID 23 (G): H 7.881 7.881 7.647 0.234 RESID 24 (V): N 117.390 117.390 124.153 -6.763 RESID 24 (V): HA 4.014 4.014 3.820 0.194 RESID 24 (V): CA 61.668 61.668 62.965 -1.297 RESID 24 (V): CB 32.372 32.372 29.260 3.112 RESID 24 (V): H 7.333 7.333 7.506 -0.173 RESID 25 (K): N 127.322 127.322 121.482 5.840 RESID 25 (K): HA 4.332 4.332 3.927 0.405 RESID 25 (K): CA 55.762 55.762 57.272 -1.510 RESID 25 (K): CB 31.761 31.761 31.663 0.098 RESID 25 (K): H 8.722 8.722 8.313 0.409 RESID 26 (V): N 120.568 120.568 120.220 0.348 RESID 26 (V): HA 4.078 4.078 4.234 -0.156 RESID 26 (V): CA 60.665 60.665 61.743 -1.078 RESID 26 (V): CB 33.647 33.647 33.459 0.188 RESID 26 (V): H 7.119 7.119 8.259 -1.140 RESID 27 (K): N 125.675 125.675 127.765 -2.090 RESID 27 (K): HA 4.326 4.326 4.338 -0.012 RESID 27 (K): CA 55.411 55.411 55.212 0.199 RESID 27 (K): CB 31.959 31.959 35.021 -3.062 RESID 27 (K): H 8.570 8.570 8.047 0.523 RESID 28 (Y): HA 4.017 4.017 4.470 -0.453 RESID 28 (Y): CA 56.412 56.412 58.788 -2.376 RESID 28 (Y): CB 40.840 40.840 38.725 2.115 RESID 29 (A): N 120.743 120.743 127.861 -7.118 RESID 29 (A): HA 3.668 3.668 4.125 -0.457 RESID 29 (A): CA 54.678 54.678 54.895 -0.217 RESID 29 (A): CB 18.000 18.000 19.096 -1.097 RESID 29 (A): H 8.323 8.323 8.727 -0.404 RESID 30 (D): N 117.202 117.202 118.808 -1.606 RESID 30 (D): HA 4.281 4.281 4.478 -0.197 RESID 30 (D): CA 56.553 56.553 56.336 0.217 RESID 30 (D): CB 39.807 39.807 39.292 0.515 RESID 30 (D): H 6.872 6.872 8.869 -1.997 RESID 31 (L): N 122.273 122.273 118.616 3.657 RESID 31 (L): HA 3.546 3.546 4.338 -0.792 RESID 31 (L): CA 56.725 56.725 56.616 0.109 RESID 31 (L): CB 40.658 40.658 42.103 -1.445 RESID 31 (L): H 7.433 7.433 7.626 -0.193 RESID 32 (L): N 123.376 123.376 119.007 4.369 RESID 32 (L): HA 3.615 3.615 4.236 -0.621 RESID 32 (L): CA 58.096 58.096 58.170 -0.074 RESID 32 (L): CB 40.542 40.542 41.915 -1.373 RESID 32 (L): H 8.727 8.727 7.886 0.841 RESID 33 (K): N 118.078 118.078 120.651 -2.573 RESID 33 (K): HA 4.213 4.213 4.603 -0.390 RESID 33 (K): CA 59.098 59.098 58.460 0.638 RESID 33 (K): CB 31.890 31.890 31.858 0.032 RESID 33 (K): H 7.149 7.149 7.793 -0.644 RESID 34 (F): N 117.398 117.398 121.078 -3.680 RESID 34 (F): CA 56.695 56.695 61.781 -5.086 RESID 34 (F): CB 41.219 41.219 39.044 2.175 RESID 34 (F): H 7.633 7.633 8.227 -0.594 RESID 35 (F): HA 3.793 3.793 4.089 -0.296 RESID 35 (F): CA 61.592 61.592 62.068 -0.476 RESID 35 (F): CB 37.014 37.014 39.441 -2.427 RESID 36 (D): N 120.136 120.136 118.976 1.160 RESID 36 (D): HA 4.096 4.096 4.397 -0.301 RESID 36 (D): CA 56.941 56.941 57.014 -0.073 RESID 36 (D): CB 39.104 39.104 40.576 -1.472 RESID 36 (D): H 8.330 8.330 8.895 -0.565 RESID 37 (F): N 121.883 121.883 121.059 0.824 RESID 37 (F): HA 4.258 4.258 4.227 0.031 RESID 37 (F): CA 59.698 59.698 61.254 -1.556 RESID 37 (F): CB 40.185 40.185 39.103 1.082 RESID 37 (F): H 7.794 7.794 8.054 -0.260 RESID 38 (V): N 118.525 118.525 118.987 -0.462 RESID 38 (V): HA 3.039 3.039 3.337 -0.298 RESID 38 (V): CA 66.882 66.882 66.264 0.618 RESID 38 (V): CB 30.688 30.688 31.309 -0.621 RESID 38 (V): H 8.262 8.262 7.732 0.530 RESID 39 (K): HA 3.456 3.456 3.862 -0.406 RESID 39 (K): CA 59.054 59.054 59.401 -0.347 RESID 39 (K): CB 31.696 31.696 31.909 -0.213 RESID 40 (D): HA 4.445 4.445 4.451 -0.006 RESID 40 (D): CA 56.985 56.985 56.695 0.290 RESID 40 (D): CB 40.692 40.692 41.420 -0.728 RESID 41 (I): N 120.641 120.641 120.106 0.535 RESID 41 (I): HA 4.025 4.025 3.829 0.196 RESID 41 (I): CA 61.652 61.652 64.731 -3.079 RESID 41 (I): CB 38.064 38.064 38.601 -0.537 RESID 41 (I): H 8.788 8.788 7.960 0.828 RESID 42 (C): N 117.896 117.896 116.208 1.688 RESID 42 (C): CA 56.172 56.172 55.938 0.234 RESID 42 (C): CB 28.324 28.324 28.833 -0.509 RESID 42 (C): H 7.180 7.180 7.439 -0.259 RESID 43 (P): HA 4.315 4.315 4.163 0.152 RESID 43 (P): CA 65.003 65.003 65.303 -0.300 RESID 43 (P): CB 30.715 30.715 31.512 -0.797 RESID 44 (W): N 113.823 113.823 115.692 -1.869 RESID 44 (W): HA 4.305 4.305 4.277 0.028 RESID 44 (W): CA 55.398 55.398 57.357 -1.959 RESID 44 (W): CB 27.811 27.811 29.191 -1.379 RESID 44 (W): H 6.591 6.591 7.577 -0.986 RESID 45 (F): N 123.100 123.100 115.800 7.300 RESID 45 (F): HA 4.001 4.001 5.020 -1.019 RESID 45 (F): CA 62.809 62.809 54.695 8.114 RESID 45 (F): CB 34.935 34.935 38.348 -3.413 RESID 45 (F): H 7.239 7.239 7.705 -0.466 RESID 46 (P): HA 4.012 4.012 4.191 -0.179 RESID 46 (P): CA 64.531 64.531 64.614 -0.083 RESID 46 (P): CB 30.487 30.487 31.567 -1.080 RESID 47 (Q): N 114.502 114.502 116.571 -2.069 RESID 47 (Q): HA 3.937 3.937 4.121 -0.184 RESID 47 (Q): CA 58.404 58.404 57.963 0.441 RESID 47 (Q): CB 28.320 28.320 27.606 0.714 RESID 47 (Q): H 6.518 6.518 8.544 -2.026 RESID 48 (E): N 117.358 117.358 119.249 -1.891 RESID 48 (E): HA 4.038 4.038 4.210 -0.172 RESID 48 (E): CA 58.172 58.172 56.955 1.217 RESID 48 (E): CB 28.954 28.954 30.321 -1.367 RESID 48 (E): H 7.318 7.318 7.890 -0.572 RESID 49 (G): N 105.534 105.534 108.622 -3.088 RESID 49 (G): CA 47.303 47.303 45.739 1.564 RESID 49 (G): H 7.296 7.296 7.995 -0.699 RESID 50 (T): N 114.069 114.069 113.431 0.638 RESID 50 (T): HA 4.234 4.234 4.475 -0.241 RESID 50 (T): CA 61.683 61.683 60.606 1.077 RESID 50 (T): CB 70.718 70.718 70.581 0.137 RESID 50 (T): H 7.597 7.597 7.632 -0.035 RESID 51 (I): HA 4.125 4.125 4.153 -0.028 RESID 51 (I): CA 59.870 59.870 60.914 -1.044 RESID 51 (I): CB 35.288 35.288 37.775 -2.487 RESID 52 (D): N 121.791 121.791 129.109 -7.318 RESID 52 (D): HA 4.623 4.623 4.909 -0.286 RESID 52 (D): CA 51.732 51.732 52.668 -0.936 RESID 52 (D): CB 42.461 42.461 44.407 -1.946 RESID 52 (D): H 7.168 7.168 8.312 -1.144 RESID 53 (I): N 119.537 119.537 118.862 0.675 RESID 53 (I): HA 4.135 4.135 4.732 -0.597 RESID 53 (I): CA 61.796 61.796 62.285 -0.489 RESID 53 (I): CB 37.815 37.815 39.612 -1.797 RESID 53 (I): H 8.336 8.336 8.536 -0.200 RESID 54 (K): N 123.592 123.592 122.130 1.462 RESID 54 (K): HA 4.105 4.105 4.145 -0.040 RESID 54 (K): CA 59.972 59.972 60.220 -0.248 RESID 54 (K): CB 31.748 31.748 32.084 -0.337 RESID 54 (K): H 8.104 8.104 8.525 -0.421 RESID 55 (R): N 120.511 120.511 119.841 0.670 RESID 55 (R): HA 4.301 4.301 4.114 0.187 RESID 55 (R): CA 59.903 59.903 58.929 0.974 RESID 55 (R): CB 30.056 30.056 29.311 0.745 RESID 55 (R): H 9.196 9.196 8.521 0.675 RESID 56 (W): N 120.681 120.681 123.417 -2.736 RESID 56 (W): HA 4.703 4.703 4.283 0.420 RESID 56 (W): CA 59.406 59.406 58.951 0.455 RESID 56 (W): CB 30.014 30.014 28.528 1.486 RESID 56 (W): H 8.899 8.899 8.116 0.783 RESID 57 (R): N 122.115 122.115 120.139 1.976 RESID 57 (R): HA 4.407 4.407 3.078 1.329 RESID 57 (R): CA 60.027 60.027 59.137 0.890 RESID 57 (R): CB 29.786 29.786 29.739 0.047 RESID 57 (R): H 9.210 9.210 7.825 1.385 RESID 58 (R): N 120.918 120.918 119.354 1.564 RESID 58 (R): CA 59.845 59.845 59.323 0.522 RESID 58 (R): CB 29.729 29.729 30.116 -0.386 RESID 58 (R): H 7.640 7.640 7.589 0.051 RESID 59 (V): HA 3.764 3.764 3.848 -0.084 RESID 59 (V): CA 66.000 66.000 65.407 0.593 RESID 59 (V): CB 30.832 30.832 31.140 -0.308 RESID 59 (V): H 7.916 7.916 7.732 0.184 RESID 60 (G): N 106.856 106.856 107.512 -0.656 RESID 60 (G): CA 46.081 46.081 47.183 -1.102 RESID 60 (G): H 7.623 7.623 8.408 -0.785 RESID 61 (D): N 123.308 123.308 123.144 0.164 RESID 61 (D): HA 4.225 4.225 4.534 -0.309 RESID 61 (D): CA 56.800 56.800 56.735 0.065 RESID 61 (D): CB 39.484 39.484 40.652 -1.168 RESID 61 (D): H 8.203 8.203 8.112 0.091 RESID 62 (C): N 120.841 120.841 118.583 2.258 RESID 62 (C): HA 4.238 4.238 4.030 0.208 RESID 62 (C): CA 62.950 62.950 64.326 -1.376 RESID 62 (C): CB 26.503 26.503 27.563 -1.060 RESID 62 (C): H 7.795 7.795 7.792 0.003 RESID 63 (F): N 119.763 119.763 120.348 -0.585 RESID 63 (F): HA 4.278 4.278 4.249 0.029 RESID 63 (F): CA 58.657 58.657 61.720 -3.063 RESID 63 (F): CB 36.990 36.990 39.492 -2.502 RESID 63 (F): H 8.647 8.647 8.119 0.528 RESID 64 (Q): N 118.578 118.578 119.157 -0.579 RESID 64 (Q): HA 4.308 4.308 3.974 0.334 RESID 64 (Q): CA 59.333 59.333 58.855 0.478 RESID 64 (Q): CB 28.579 28.579 28.338 0.241 RESID 64 (Q): H 8.261 8.261 8.475 -0.214 RESID 65 (D): N 119.534 119.534 121.627 -2.093 RESID 65 (D): HA 4.484 4.484 4.350 0.134 RESID 65 (D): CA 57.329 57.329 56.953 0.376 RESID 65 (D): CB 39.671 39.671 40.930 -1.259 RESID 65 (D): H 8.338 8.338 8.495 -0.157 RESID 66 (Y): N 123.600 123.600 122.151 1.449 RESID 66 (Y): HA 4.502 4.502 3.819 0.683 RESID 66 (Y): CA 61.231 61.231 61.941 -0.710 RESID 66 (Y): CB 38.433 38.433 38.334 0.099 RESID 66 (Y): H 7.804 7.804 8.236 -0.432 RESID 67 (Y): N 122.825 122.825 117.722 5.103 RESID 67 (Y): HA 3.997 3.997 3.959 0.038 RESID 67 (Y): CA 61.903 61.903 61.481 0.422 RESID 67 (Y): CB 38.946 38.946 38.408 0.538 RESID 67 (Y): H 9.100 9.100 8.179 0.921 RESID 68 (N): N 118.826 118.826 117.155 1.671 RESID 68 (N): HA 4.283 4.283 4.316 -0.033 RESID 68 (N): CA 55.432 55.432 55.928 -0.496 RESID 68 (N): CB 37.876 37.876 38.273 -0.397 RESID 68 (N): H 8.853 8.853 8.486 0.367 RESID 69 (T): N 114.242 114.242 115.093 -0.851 RESID 69 (T): HA 3.837 3.837 3.976 -0.139 RESID 69 (T): CA 65.328 65.328 65.096 0.232 RESID 69 (T): CB 69.249 69.249 68.302 0.947 RESID 69 (T): H 7.847 7.847 7.932 -0.085 RESID 70 (F): N 117.970 117.970 118.636 -0.666 RESID 70 (F): HA 4.564 4.564 4.346 0.218 RESID 70 (F): CA 58.242 58.242 57.816 0.426 RESID 70 (F): CB 41.074 41.074 38.229 2.845 RESID 70 (F): H 8.489 8.489 7.119 1.370 RESID 71 (G): N 109.516 109.516 107.873 1.643 RESID 71 (G): CA 45.032 45.032 44.907 0.125 RESID 71 (G): H 7.968 7.968 7.550 0.418 RESID 72 (P): HA 4.711 4.711 4.433 0.278 RESID 72 (P): CA 63.297 63.297 62.004 1.293 RESID 72 (P): CB 31.744 31.744 31.071 0.673 RESID 73 (E): N 117.720 117.720 125.442 -7.722 RESID 73 (E): HA 3.899 3.899 4.112 -0.213 RESID 73 (E): CA 58.736 58.736 57.966 0.770 RESID 73 (E): CB 28.863 28.863 29.514 -0.651 RESID 73 (E): H 8.586 8.586 8.268 0.318 RESID 74 (K): N 116.974 116.974 119.733 -2.759 RESID 74 (K): HA 4.389 4.389 4.311 0.078 RESID 74 (K): CA 55.185 55.185 55.296 -0.111 RESID 74 (K): CB 34.087 34.087 31.012 3.075 RESID 74 (K): H 7.505 7.505 8.138 -0.633 RESID 75 (V): N 117.309 117.309 123.412 -6.103 RESID 75 (V): HA 4.313 4.313 4.126 0.187 RESID 75 (V): CA 62.045 62.045 60.755 1.290 RESID 75 (V): CB 31.984 31.984 31.809 0.175 RESID 75 (V): H 7.402 7.402 7.298 0.104 RESID 76 (P): HA 4.562 4.562 4.574 -0.012 RESID 76 (P): CA 61.687 61.687 62.654 -0.967 RESID 76 (P): CB 31.731 31.731 32.589 -0.858 RESID 77 (V): N 120.870 120.870 121.882 -1.012 RESID 77 (V): HA 3.828 3.828 4.193 -0.365 RESID 77 (V): CA 65.838 65.838 64.208 1.630 RESID 77 (V): CB 31.387 31.387 31.781 -0.394 RESID 77 (V): H 8.473 8.473 8.807 -0.334 RESID 78 (I): HA 3.852 3.852 3.878 -0.026 RESID 78 (I): CA 61.125 61.125 63.697 -2.572 RESID 78 (I): CB 37.135 37.135 36.887 0.248 RESID 78 (I): H 8.388 8.388 7.957 0.431 RESID 79 (A): N 123.960 123.960 122.594 1.366 RESID 79 (A): HA 3.890 3.890 3.959 -0.069 RESID 79 (A): CA 54.889 54.889 54.549 0.340 RESID 79 (A): CB 17.623 17.623 18.409 -0.786 RESID 79 (A): H 7.953 7.953 7.850 0.103 RESID 80 (F): N 114.330 114.330 114.421 -0.091 RESID 80 (F): HA 4.431 4.431 4.403 0.028 RESID 80 (F): CA 61.312 61.312 59.627 1.685 RESID 80 (F): CB 37.656 37.656 39.105 -1.449 RESID 80 (F): H 7.499 7.499 8.006 -0.507 RESID 81 (S): N 115.971 115.971 113.490 2.481 RESID 81 (S): HA 4.206 4.206 4.477 -0.271 RESID 81 (S): CA 58.432 58.432 59.090 -0.658 RESID 81 (S): CB 63.575 63.575 63.742 -0.167 RESID 81 (S): H 8.225 8.225 7.489 0.736 RESID 82 (Y): N 121.997 121.997 123.156 -1.159 RESID 82 (Y): HA 4.447 4.447 4.326 0.121 RESID 82 (Y): CA 55.885 55.885 60.407 -4.522 RESID 82 (Y): CB 37.838 37.838 38.886 -1.048 RESID 82 (Y): H 8.378 8.378 7.485 0.893 RESID 83 (W): N 120.268 120.268 120.321 -0.053 RESID 83 (W): CA 57.393 57.393 60.953 -3.560 RESID 83 (W): CB 28.894 28.894 29.118 -0.224 RESID 83 (W): H 8.546 8.546 9.536 -0.990 RESID 84 (N): HA 4.220 4.220 4.060 0.160 RESID 84 (N): CA 56.629 56.629 56.097 0.532 RESID 84 (N): CB 39.065 39.065 37.754 1.311 RESID 85 (L): HA 4.046 4.046 4.372 -0.326 RESID 85 (L): CA 58.142 58.142 56.766 1.376 RESID 85 (L): CB 41.692 41.692 42.078 -0.386 RESID 86 (I): N 117.000 117.000 120.075 -3.075 RESID 86 (I): HA 3.446 3.446 3.550 -0.104 RESID 86 (I): CA 61.283 61.283 63.849 -2.566 RESID 86 (I): CB 34.412 34.412 36.307 -1.895 RESID 86 (I): H 7.882 7.882 7.818 0.064 RESID 87 (K): HA 3.226 3.226 4.130 -0.904 RESID 87 (K): CA 59.996 59.996 59.477 0.519 RESID 87 (K): CB 31.050 31.050 32.383 -1.333 RESID 88 (E): N 116.404 116.404 117.473 -1.069 RESID 88 (E): HA 3.847 3.847 4.445 -0.598 RESID 88 (E): CA 58.911 58.911 58.220 0.691 RESID 88 (E): CB 28.969 28.969 29.155 -0.186 RESID 88 (E): H 7.689 7.689 7.877 -0.188 RESID 89 (L): N 118.193 118.193 121.794 -3.601 RESID 89 (L): HA 3.889 3.889 4.185 -0.296 RESID 89 (L): CA 57.963 57.963 56.776 1.187 RESID 89 (L): CB 41.300 41.300 42.203 -0.903 RESID 89 (L): H 7.415 7.415 7.716 -0.301 RESID 90 (I): N 115.471 115.471 120.492 -5.021 RESID 90 (I): HA 3.418 3.418 3.670 -0.252 RESID 90 (I): CA 64.908 64.908 64.239 0.669 RESID 90 (I): CB 37.594 37.594 37.722 -0.128 RESID 90 (I): H 7.718 7.718 7.716 0.002 RESID 91 (D): HA 3.720 3.720 4.488 -0.768 RESID 91 (D): CA 57.664 57.664 56.939 0.725 RESID 91 (D): CB 40.532 40.532 39.987 0.545 RESID 92 (K): N 119.253 119.253 118.755 0.498 RESID 92 (K): CA 58.897 58.897 56.537 2.360 RESID 92 (K): CB 31.988 31.988 31.749 0.239 RESID 92 (K): H 7.869 7.869 7.707 0.162 RESID 93 (K): HA 4.531 4.531 4.041 0.490 RESID 93 (K): CA 55.258 55.258 58.759 -3.501 RESID 93 (K): CB 32.169 32.169 31.945 0.224 RESID 94 (E): N 116.729 116.729 120.681 -3.952 RESID 94 (E): HA 4.133 4.133 4.077 0.056 RESID 94 (E): CA 59.319 59.319 59.125 0.194 RESID 94 (E): CB 27.375 27.375 29.379 -2.004 RESID 94 (E): H 8.393 8.393 7.833 0.560 RESID 95 (V): N 121.696 121.696 117.146 4.550 RESID 95 (V): HA 4.482 4.482 3.890 0.592 RESID 95 (V): CA 66.721 66.721 63.528 3.193 RESID 95 (V): CB 33.894 33.894 32.430 1.464 RESID 95 (V): H 7.923 7.923 7.636 0.287 RESID 97 (P): HA 4.358 4.358 4.794 -0.436 RESID 97 (P): CA 62.607 62.607 62.242 0.365 RESID 97 (P): CB 31.874 31.874 32.706 -0.833 RESID 98 (Q): N 117.731 117.731 119.906 -2.175 RESID 98 (Q): HA 3.925 3.925 3.977 -0.052 RESID 98 (Q): CA 58.608 58.608 59.267 -0.659 RESID 98 (Q): CB 28.521 28.521 28.265 0.256 RESID 98 (Q): H 8.359 8.359 8.323 0.036 RESID 99 (V): N 121.326 121.326 118.293 3.033 RESID 99 (V): HA 3.420 3.420 3.733 -0.313 RESID 99 (V): CA 66.404 66.404 65.366 1.038 RESID 99 (V): CB 31.619 31.619 31.532 0.087 RESID 99 (V): H 7.901 7.901 8.271 -0.370 RESID 100 (M): N 120.447 120.447 116.469 3.978 RESID 100 (M): HA 3.812 3.812 4.370 -0.558 RESID 100 (M): CA 59.297 59.297 58.100 1.197 RESID 100 (M): CB 32.099 32.099 33.140 -1.041 RESID 100 (M): H 7.509 7.509 7.438 0.071 RESID 101 (A): N 119.458 119.458 121.670 -2.212 RESID 101 (A): HA 4.210 4.210 4.137 0.073 RESID 101 (A): CA 54.752 54.752 54.469 0.283 RESID 101 (A): CB 17.521 17.521 18.506 -0.985 RESID 101 (A): H 7.889 7.889 7.585 0.304 RESID 102 (A): N 119.627 119.627 121.192 -1.565 RESID 102 (A): HA 3.993 3.993 4.183 -0.190 RESID 102 (A): CA 54.888 54.888 54.475 0.413 RESID 102 (A): CB 17.344 17.344 18.234 -0.890 RESID 102 (A): H 7.563 7.563 8.440 -0.877 RESID 103 (V): N 122.690 122.690 118.130 4.560 RESID 103 (V): HA 4.073 4.073 3.961 0.112 RESID 103 (V): CA 61.685 61.685 64.980 -3.295 RESID 103 (V): CB 33.222 33.222 31.876 1.346 RESID 103 (V): H 8.828 8.828 7.996 0.832 RESID 104 (A): N 128.041 128.041 118.842 9.199 RESID 104 (A): HA 4.269 4.269 4.246 0.023 RESID 104 (A): CA 52.141 52.141 53.318 -1.177 RESID 104 (A): CB 18.940 18.940 18.100 0.840 RESID 104 (A): H 8.367 8.367 7.599 0.768 RESID 105 (Q): N 120.265 120.265 116.955 3.310 RESID 105 (Q): CA 56.931 56.931 56.348 0.583 RESID 105 (Q): CB 29.020 29.020 30.540 -1.520 RESID 105 (Q): H 8.356 8.356 7.748 0.608 RESID 106 (T): HA 4.320 4.320 4.096 0.224 RESID 106 (T): CA 61.346 61.346 64.749 -3.403 RESID 106 (T): CB 69.293 69.293 69.727 -0.434 RESID 107 (E): N 122.706 122.706 119.445 3.261 RESID 107 (E): HA 4.182 4.182 4.156 0.026 RESID 107 (E): CA 56.576 56.576 56.266 0.310 RESID 107 (E): CB 29.936 29.936 29.881 0.055 RESID 107 (E): H 8.404 8.404 7.693 0.711 RESID 108 (E): N 122.034 122.034 122.974 -0.940 RESID 108 (E): HA 4.161 4.161 4.441 -0.280 RESID 108 (E): CA 56.649 56.649 56.275 0.374 RESID 108 (E): CB 29.676 29.676 30.493 -0.817 RESID 108 (E): H 7.341 7.341 8.459 -1.118 RESID 109 (I): N 122.151 122.151 117.756 4.395 RESID 109 (I): HA 4.047 4.047 4.046 0.001 RESID 109 (I): CA 61.565 61.565 62.586 -1.021 RESID 109 (I): CB 38.104 38.104 38.479 -0.375 RESID 109 (I): H 8.058 8.058 8.320 -0.262 RESID 110 (L): N 122.427 122.427 121.564 0.863 RESID 110 (L): HA 4.276 4.276 4.387 -0.111 RESID 110 (L): CA 55.151 55.151 55.435 -0.284 RESID 110 (L): CB 32.255 32.255 41.110 -8.855 RESID 110 (L): H 8.194 8.194 7.802 0.392 RESID 111 (K): HA 4.247 4.247 4.464 -0.217 RESID 111 (K): CA 56.137 56.137 56.390 -0.253 RESID 111 (K): CB 32.569 32.569 34.384 -1.815 RESID 112 (S): N 116.453 116.453 113.095 3.358 RESID 112 (S): HA 4.175 4.175 4.429 -0.254 RESID 112 (S): CA 58.311 58.311 60.178 -1.867 RESID 112 (S): CB 63.441 63.441 63.509 -0.068 RESID 112 (S): H 8.204 8.204 8.474 -0.270 RESID 113 (N): N 119.747 119.747 118.464 1.283 RESID 113 (N): HA 4.644 4.644 4.883 -0.239 RESID 113 (N): CA 53.645 53.645 53.347 0.298 RESID 113 (N): CB 38.646 38.646 38.848 -0.202 RESID 113 (N): H 7.944 7.944 8.349 -0.405 RESID 114 (S): N 115.433 115.433 112.997 2.436 RESID 114 (S): HA 4.336 4.336 4.537 -0.201 RESID 114 (S): CA 58.711 58.711 57.770 0.940 RESID 114 (S): CB 63.308 63.308 63.587 -0.279 RESID 114 (S): H 7.962 7.962 8.066 -0.104 RESID 115 (Q): N 121.682 121.682 117.119 4.563 RESID 115 (Q): HA 4.274 4.274 4.191 0.083 RESID 115 (Q): CA 56.193 56.193 55.834 0.359 RESID 115 (Q): CB 28.807 28.807 29.355 -0.548 RESID 115 (Q): H 8.207 8.207 7.716 0.491 RESID 116 (T): N 114.715 114.715 115.118 -0.403 RESID 116 (T): HA 4.225 4.225 4.434 -0.209 RESID 116 (T): CA 62.109 62.109 60.981 1.128 RESID 116 (T): CB 69.336 69.336 69.244 0.092 RESID 116 (T): H 8.062 8.062 8.417 -0.355 RESID 117 (D): N 122.602 122.602 119.832 2.770 RESID 117 (D): HA 4.568 4.568 4.561 0.007 RESID 117 (D): CA 54.204 54.204 54.736 -0.532 RESID 117 (D): CB 40.665 40.665 38.680 1.985 RESID 117 (D): H 8.065 8.065 8.686 -0.621 RESID 118 (L): N 122.140 122.140 121.780 0.360 RESID 118 (L): HA 4.155 4.155 3.969 0.186 RESID 118 (L): CA 55.423 55.423 53.366 2.057 RESID 118 (L): CB 41.873 41.873 41.530 0.343 RESID 118 (L): H 8.085 8.085 7.724 0.361 RESID 119 (E): N 119.672 119.672 117.993 1.679 RESID 119 (E): HA 4.068 4.068 4.075 -0.007 RESID 119 (E): CA 56.565 56.565 57.495 -0.930 RESID 119 (E): CB 29.572 29.572 28.252 1.320 RESID 119 (E): H 8.143 8.143 8.218 -0.075 RESID 120 (H): N 118.301 118.301 118.674 -0.373 RESID 120 (H): CA 55.883 55.883 55.496 0.387 RESID 120 (H): CB 29.270 29.270 26.968 2.302 RESID 120 (H): H 8.107 8.107 7.032 1.075 RESID 121 (H): HA 4.008 4.008 4.743 -0.735 RESID 121 (H): CA 55.166 55.166 56.588 -1.422 RESID 121 (H): CB 28.759 28.759 31.560 -2.801 RESID 122 (H): N 122.407 122.407 119.737 2.670 RESID 122 (H): HA 4.218 4.218 4.544 -0.326 RESID 122 (H): CA 56.081 56.081 55.916 0.165 RESID 122 (H): CB 29.371 29.371 31.072 -1.701 RESID 122 (H): H 8.489 8.489 7.651 0.838 RESID 123 (H): N 122.868 122.868 118.508 4.360 RESID 123 (H): HA 4.387 4.387 4.405 -0.018 RESID 123 (H): CA 56.310 56.310 57.008 -0.698 RESID 123 (H): CB 29.502 29.502 28.437 1.065 RESID 123 (H): H 8.596 8.596 8.547 0.049 RESID 124 (H): N 123.734 123.734 123.620 0.114 RESID 124 (H): HA 4.557 4.557 4.944 -0.387 RESID 124 (H): CA 55.385 55.385 54.407 0.977 RESID 124 (H): CB 29.358 29.358 28.824 0.534 RESID 124 (H): H 8.255 8.255 8.046 0.209 N HA C CA CB H RESID 4 (E): -0.268 0.484 ----- -0.527 -0.486 -1.367 RESID 5 (L): -7.096 -0.419 ----- -0.413 -1.157 0.525 RESID 6 (S): -3.551 -0.008 ----- -1.601 0.900 -0.051 RESID 7 (Q): -4.836 -0.231 ----- -0.218 0.034 0.800 RESID 8 (H): ----- -0.622 ----- -0.534 -1.005 ----- RESID 9 (E): 0.597 -0.353 ----- 1.601 -0.092 -0.810 RESID 10 (R): -1.609 0.055 ----- -1.329 -1.042 0.949 RESID 11 (Y): 1.797 -0.105 ----- -1.164 -0.442 -1.058 RESID 12 (V): -0.298 -0.622 ----- 0.556 -0.670 0.564 RESID 13 (E): -0.494 0.140 ----- 0.064 -0.017 0.202 RESID 14 (Q): -0.152 -0.377 ----- 0.930 1.056 -0.546 RESID 15 (L): 1.932 -0.177 ----- 1.139 -0.381 -0.081 RESID 16 (K): ----- -0.188 ----- -0.059 -0.170 ----- RESID 17 (Q): -0.948 -0.202 ----- -0.238 -0.747 -0.084 RESID 18 (A): -2.952 -0.389 ----- 0.006 -1.250 0.112 RESID 19 (L): -1.143 -0.295 ----- 0.587 -0.961 -0.275 RESID 20 (K): -4.025 -0.132 ----- -0.063 -1.905 0.309 RESID 21 (T): 3.941 -0.113 ----- 0.083 0.415 -0.691 RESID 22 (R): -0.567 -0.113 ----- -1.601 -1.652 -0.294 RESID 23 (G): 1.132 ----- ----- 0.718 ----- 0.234 RESID 24 (V): -6.763 0.194 ----- -1.297 3.112 -0.173 RESID 25 (K): 5.840 0.405 ----- -1.510 0.098 0.409 RESID 26 (V): 0.348 -0.156 ----- -1.078 0.188 -1.140 RESID 27 (K): -2.090 -0.012 ----- 0.199 -3.062 0.523 RESID 28 (Y): ----- -0.453 ----- -2.376 2.115 ----- RESID 29 (A): -7.118 -0.457 ----- -0.217 -1.097 -0.404 RESID 30 (D): -1.606 -0.197 ----- 0.217 0.515 -1.997 RESID 31 (L): 3.657 -0.792 ----- 0.109 -1.445 -0.193 RESID 32 (L): 4.369 -0.621 ----- -0.074 -1.373 0.841 RESID 33 (K): -2.573 -0.390 ----- 0.638 0.032 -0.644 RESID 34 (F): -3.680 ----- ----- -5.086 2.175 -0.594 RESID 35 (F): ----- -0.296 ----- -0.476 -2.427 ----- RESID 36 (D): 1.160 -0.301 ----- -0.073 -1.472 -0.565 RESID 37 (F): 0.824 0.031 ----- -1.556 1.082 -0.260 RESID 38 (V): -0.462 -0.298 ----- 0.618 -0.621 0.530 RESID 39 (K): ----- -0.406 ----- -0.347 -0.213 ----- RESID 40 (D): ----- -0.006 ----- 0.290 -0.728 ----- RESID 41 (I): 0.535 0.196 ----- -3.079 -0.537 0.828 RESID 42 (C): 1.688 ----- ----- 0.234 -0.509 -0.259 RESID 43 (P): ----- 0.152 ----- -0.300 -0.797 ----- RESID 44 (W): -1.869 0.028 ----- -1.959 -1.379 -0.986 RESID 45 (F): 7.300 -1.019 ----- 8.114 -3.413 -0.466 RESID 46 (P): ----- -0.179 ----- -0.083 -1.080 ----- RESID 47 (Q): -2.069 -0.184 ----- 0.441 0.714 -2.026 RESID 48 (E): -1.891 -0.172 ----- 1.217 -1.367 -0.572 RESID 49 (G): -3.088 ----- ----- 1.564 ----- -0.699 RESID 50 (T): 0.638 -0.241 ----- 1.077 0.137 -0.035 RESID 51 (I): ----- -0.028 ----- -1.044 -2.487 ----- RESID 52 (D): -7.318 -0.286 ----- -0.936 -1.946 -1.144 RESID 53 (I): 0.675 -0.597 ----- -0.489 -1.797 -0.200 RESID 54 (K): 1.462 -0.040 ----- -0.248 -0.337 -0.421 RESID 55 (R): 0.670 0.187 ----- 0.974 0.745 0.675 RESID 56 (W): -2.736 0.420 ----- 0.455 1.486 0.783 RESID 57 (R): 1.976 1.329 ----- 0.890 0.047 1.385 RESID 58 (R): 1.564 ----- ----- 0.522 -0.386 0.051 RESID 59 (V): ----- -0.084 ----- 0.593 -0.308 0.184 RESID 60 (G): -0.656 ----- ----- -1.102 ----- -0.785 RESID 61 (D): 0.164 -0.309 ----- 0.065 -1.168 0.091 RESID 62 (C): 2.258 0.208 ----- -1.376 -1.060 0.003 RESID 63 (F): -0.585 0.029 ----- -3.063 -2.502 0.528 RESID 64 (Q): -0.579 0.334 ----- 0.478 0.241 -0.214 RESID 65 (D): -2.093 0.134 ----- 0.376 -1.259 -0.157 RESID 66 (Y): 1.449 0.683 ----- -0.710 0.099 -0.432 RESID 67 (Y): 5.103 0.038 ----- 0.422 0.538 0.921 RESID 68 (N): 1.671 -0.033 ----- -0.496 -0.397 0.367 RESID 69 (T): -0.851 -0.139 ----- 0.232 0.947 -0.085 RESID 70 (F): -0.666 0.218 ----- 0.426 2.845 1.370 RESID 71 (G): 1.643 ----- ----- 0.125 ----- 0.418 RESID 72 (P): ----- 0.278 ----- 1.293 0.673 ----- RESID 73 (E): -7.722 -0.213 ----- 0.770 -0.651 0.318 RESID 74 (K): -2.759 0.078 ----- -0.111 3.075 -0.633 RESID 75 (V): -6.103 0.187 ----- 1.290 0.175 0.104 RESID 76 (P): ----- -0.012 ----- -0.967 -0.858 ----- RESID 77 (V): -1.012 -0.365 ----- 1.630 -0.394 -0.334 RESID 78 (I): ----- -0.026 ----- -2.572 0.248 0.431 RESID 79 (A): 1.366 -0.069 ----- 0.340 -0.786 0.103 RESID 80 (F): -0.091 0.028 ----- 1.685 -1.449 -0.507 RESID 81 (S): 2.481 -0.271 ----- -0.658 -0.167 0.736 RESID 82 (Y): -1.159 0.121 ----- -4.522 -1.048 0.893 RESID 83 (W): -0.053 ----- ----- -3.560 -0.224 -0.990 RESID 84 (N): ----- 0.160 ----- 0.532 1.311 ----- RESID 85 (L): ----- -0.326 ----- 1.376 -0.386 ----- RESID 86 (I): -3.075 -0.104 ----- -2.566 -1.895 0.064 RESID 87 (K): ----- -0.904 ----- 0.519 -1.333 ----- RESID 88 (E): -1.069 -0.598 ----- 0.691 -0.186 -0.188 RESID 89 (L): -3.601 -0.296 ----- 1.187 -0.903 -0.301 RESID 90 (I): -5.021 -0.252 ----- 0.669 -0.128 0.002 RESID 91 (D): ----- -0.768 ----- 0.725 0.545 ----- RESID 92 (K): 0.498 ----- ----- 2.360 0.239 0.162 RESID 93 (K): ----- 0.490 ----- -3.501 0.224 ----- RESID 94 (E): -3.952 0.056 ----- 0.194 -2.004 0.560 RESID 95 (V): 4.550 0.592 ----- 3.193 1.464 0.287 RESID 97 (P): ----- -0.436 ----- 0.365 -0.833 ----- RESID 98 (Q): -2.175 -0.052 ----- -0.659 0.256 0.036 RESID 99 (V): 3.033 -0.313 ----- 1.038 0.087 -0.370 RESID 100 (M): 3.978 -0.558 ----- 1.197 -1.041 0.071 RESID 101 (A): -2.212 0.073 ----- 0.283 -0.985 0.304 RESID 102 (A): -1.565 -0.190 ----- 0.413 -0.890 -0.877 RESID 103 (V): 4.560 0.112 ----- -3.295 1.346 0.832 RESID 104 (A): 9.199 0.023 ----- -1.177 0.840 0.768 RESID 105 (Q): 3.310 ----- ----- 0.583 -1.520 0.608 RESID 106 (T): ----- 0.224 ----- -3.403 -0.434 ----- RESID 107 (E): 3.261 0.026 ----- 0.310 0.055 0.711 RESID 108 (E): -0.940 -0.280 ----- 0.374 -0.817 -1.118 RESID 109 (I): 4.395 0.001 ----- -1.021 -0.375 -0.262 RESID 110 (L): 0.863 -0.111 ----- -0.284 -8.855 0.392 RESID 111 (K): ----- -0.217 ----- -0.253 -1.815 ----- RESID 112 (S): 3.358 -0.254 ----- -1.867 -0.068 -0.270 RESID 113 (N): 1.283 -0.239 ----- 0.298 -0.202 -0.405 RESID 114 (S): 2.436 -0.201 ----- 0.940 -0.279 -0.104 RESID 115 (Q): 4.563 0.083 ----- 0.359 -0.548 0.491 RESID 116 (T): -0.403 -0.209 ----- 1.128 0.092 -0.355 RESID 117 (D): 2.770 0.007 ----- -0.532 1.985 -0.621 RESID 118 (L): 0.360 0.186 ----- 2.057 0.343 0.361 RESID 119 (E): 1.679 -0.007 ----- -0.930 1.320 -0.075 RESID 120 (H): -0.373 ----- ----- 0.387 2.302 1.075 RESID 121 (H): ----- -0.735 ----- -1.422 -2.801 ----- RESID 122 (H): 2.670 -0.326 ----- 0.165 -1.701 0.838 RESID 123 (H): 4.360 -0.018 ----- -0.698 1.065 0.049 RESID 124 (H): 0.114 -0.387 ----- 0.977 0.534 0.209 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 99 Average Difference: -0.017 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 114 Average Difference: 0.115 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 121 Average Difference: 0.110 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 117 Average Difference: 0.389 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 101 Average Difference: 0.022 +/- 0.656 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.616 1.744 RESID 3 (Q): HA 3.888 3.888 4.322 -0.434 RESID 3 (Q): CA 58.742 58.742 57.327 1.415 RESID 3 (Q): CB 28.383 28.383 28.805 -0.422 RESID 3 (Q): H 9.398 9.398 8.678 0.720 RESID 4 (E): N 119.689 119.689 119.623 0.066 RESID 4 (E): HA 4.674 4.674 4.142 0.532 RESID 4 (E): CA 57.807 57.807 58.043 -0.236 RESID 4 (E): CB 28.700 28.700 28.928 -0.228 RESID 4 (E): H 7.464 7.464 8.852 -1.388 RESID 5 (L): N 114.872 114.872 122.294 -7.422 RESID 5 (L): HA 3.701 3.701 4.070 -0.369 RESID 5 (L): CA 57.738 57.738 58.130 -0.392 RESID 5 (L): CB 40.815 40.815 41.994 -1.179 RESID 5 (L): H 8.206 8.206 7.597 0.609 RESID 6 (S): N 109.762 109.762 113.035 -3.273 RESID 6 (S): HA 4.092 4.092 4.129 -0.037 RESID 6 (S): CA 60.415 60.415 61.535 -1.120 RESID 6 (S): CB 63.391 63.391 62.675 0.716 RESID 6 (S): H 8.253 8.253 7.812 0.441 RESID 7 (Q): N 117.498 117.498 122.759 -5.261 RESID 7 (Q): HA 3.955 3.955 4.143 -0.188 RESID 7 (Q): CA 58.425 58.425 58.779 -0.354 RESID 7 (Q): CB 28.739 28.739 28.681 0.058 RESID 7 (Q): H 8.673 8.673 7.972 0.701 RESID 8 (H): HA 3.797 3.797 4.294 -0.497 RESID 8 (H): CA 59.055 59.055 60.182 -1.127 RESID 8 (H): CB 29.109 29.109 30.068 -0.959 RESID 9 (E): N 120.354 120.354 119.366 0.988 RESID 9 (E): HA 3.959 3.959 4.070 -0.111 RESID 9 (E): CA 60.258 60.258 59.258 1.000 RESID 9 (E): CB 29.227 29.227 29.760 -0.533 RESID 9 (E): H 7.690 7.690 8.480 -0.790 RESID 10 (R): N 118.753 118.753 119.822 -1.069 RESID 10 (R): HA 4.099 4.099 4.069 0.030 RESID 10 (R): CA 58.221 58.221 59.405 -1.184 RESID 10 (R): CB 29.095 29.095 30.284 -1.189 RESID 10 (R): H 8.928 8.928 7.879 1.049 RESID 11 (Y): N 121.288 121.288 119.388 1.900 RESID 11 (Y): HA 4.189 4.189 4.267 -0.078 RESID 11 (Y): CA 61.236 61.236 62.251 -1.015 RESID 11 (Y): CB 37.861 37.861 38.517 -0.656 RESID 11 (Y): H 7.562 7.562 8.792 -1.230 RESID 12 (V): N 119.304 119.304 119.571 -0.267 RESID 12 (V): HA 3.083 3.083 3.643 -0.560 RESID 12 (V): CA 66.835 66.835 66.635 0.200 RESID 12 (V): CB 31.099 31.099 31.689 -0.589 RESID 12 (V): H 8.075 8.075 8.194 -0.119 RESID 13 (E): N 119.685 119.685 119.965 -0.280 RESID 13 (E): HA 4.155 4.155 4.060 0.095 RESID 13 (E): CA 59.425 59.425 59.195 0.230 RESID 13 (E): CB 29.188 29.188 29.232 -0.044 RESID 13 (E): H 8.278 8.278 7.703 0.575 RESID 14 (Q): N 119.682 119.682 120.352 -0.670 RESID 14 (Q): HA 3.656 3.656 4.025 -0.369 RESID 14 (Q): CA 59.969 59.969 58.605 1.364 RESID 14 (Q): CB 29.673 29.673 28.105 1.568 RESID 14 (Q): H 7.653 7.653 8.115 -0.462 RESID 15 (L): N 121.000 121.000 119.357 1.643 RESID 15 (L): HA 3.921 3.921 4.075 -0.154 RESID 15 (L): CA 58.455 58.455 57.550 0.905 RESID 15 (L): CB 40.760 40.760 41.290 -0.530 RESID 15 (L): H 8.402 8.402 8.613 -0.211 RESID 16 (K): HA 3.696 3.696 3.876 -0.180 RESID 16 (K): CA 60.258 60.258 60.414 -0.156 RESID 16 (K): CB 32.135 32.135 32.309 -0.174 RESID 17 (Q): N 117.558 117.558 118.212 -0.654 RESID 17 (Q): HA 3.887 3.887 4.021 -0.134 RESID 17 (Q): CA 58.442 58.442 58.938 -0.496 RESID 17 (Q): CB 28.045 28.045 28.639 -0.594 RESID 17 (Q): H 7.849 7.849 8.139 -0.290 RESID 18 (A): N 120.288 120.288 123.163 -2.875 RESID 18 (A): HA 3.788 3.788 4.155 -0.367 RESID 18 (A): CA 54.893 54.893 54.901 -0.008 RESID 18 (A): CB 17.396 17.396 18.569 -1.173 RESID 18 (A): H 8.504 8.504 8.272 0.232 RESID 19 (L): N 116.974 116.974 118.112 -1.138 RESID 19 (L): HA 3.759 3.759 4.008 -0.249 RESID 19 (L): CA 57.552 57.552 57.368 0.184 RESID 19 (L): CB 40.693 40.693 41.855 -1.163 RESID 19 (L): H 8.143 8.143 8.409 -0.266 RESID 20 (K): N 117.776 117.776 120.818 -3.042 RESID 20 (K): HA 3.955 3.955 4.062 -0.107 RESID 20 (K): CA 59.544 59.544 59.710 -0.166 RESID 20 (K): CB 30.486 30.486 32.473 -1.987 RESID 20 (K): H 8.340 8.340 8.273 0.067 RESID 21 (T): N 116.373 116.373 111.753 4.620 RESID 21 (T): HA 4.107 4.107 4.198 -0.091 RESID 21 (T): CA 64.611 64.611 64.591 0.021 RESID 21 (T): CB 68.811 68.811 68.373 0.438 RESID 21 (T): H 7.302 7.302 7.951 -0.649 RESID 22 (R): N 118.647 118.647 119.541 -0.894 RESID 22 (R): HA 4.362 4.362 4.462 -0.100 RESID 22 (R): CA 54.065 54.065 55.908 -1.843 RESID 22 (R): CB 29.528 29.528 31.135 -1.607 RESID 22 (R): H 7.290 7.290 7.756 -0.466 RESID 23 (G): N 108.637 108.637 107.667 0.970 RESID 23 (G): CA 46.112 46.112 45.546 0.566 RESID 23 (G): H 7.881 7.881 7.690 0.191 RESID 24 (V): N 117.390 117.390 123.530 -6.140 RESID 24 (V): HA 4.014 4.014 3.751 0.263 RESID 24 (V): CA 61.668 61.668 62.469 -0.801 RESID 24 (V): CB 32.372 32.372 29.351 3.021 RESID 24 (V): H 7.333 7.333 7.555 -0.222 RESID 25 (K): N 127.322 127.322 120.581 6.741 RESID 25 (K): HA 4.332 4.332 3.881 0.451 RESID 25 (K): CA 55.762 55.762 57.593 -1.831 RESID 25 (K): CB 31.761 31.761 31.591 0.170 RESID 25 (K): H 8.722 8.722 8.357 0.365 RESID 26 (V): N 120.568 120.568 119.086 1.482 RESID 26 (V): HA 4.078 4.078 4.251 -0.173 RESID 26 (V): CA 60.665 60.665 61.920 -1.255 RESID 26 (V): CB 33.647 33.647 34.345 -0.698 RESID 26 (V): H 7.119 7.119 8.208 -1.089 RESID 27 (K): N 125.675 125.675 127.449 -1.774 RESID 27 (K): HA 4.326 4.326 4.354 -0.028 RESID 27 (K): CA 55.411 55.411 55.255 0.156 RESID 27 (K): CB 31.959 31.959 34.853 -2.894 RESID 27 (K): H 8.570 8.570 8.016 0.554 RESID 28 (Y): HA 4.017 4.017 4.457 -0.440 RESID 28 (Y): CA 56.412 56.412 58.877 -2.465 RESID 28 (Y): CB 40.840 40.840 38.765 2.075 RESID 29 (A): N 120.743 120.743 128.586 -7.843 RESID 29 (A): HA 3.668 3.668 4.153 -0.485 RESID 29 (A): CA 54.678 54.678 55.073 -0.395 RESID 29 (A): CB 18.000 18.000 19.166 -1.166 RESID 29 (A): H 8.323 8.323 8.763 -0.440 RESID 30 (D): N 117.202 117.202 118.121 -0.919 RESID 30 (D): HA 4.281 4.281 4.366 -0.085 RESID 30 (D): CA 56.553 56.553 56.144 0.409 RESID 30 (D): CB 39.807 39.807 39.917 -0.110 RESID 30 (D): H 6.872 6.872 8.716 -1.844 RESID 31 (L): N 122.273 122.273 118.420 3.853 RESID 31 (L): HA 3.546 3.546 4.340 -0.794 RESID 31 (L): CA 56.725 56.725 56.529 0.196 RESID 31 (L): CB 40.658 40.658 42.214 -1.556 RESID 31 (L): H 7.433 7.433 7.647 -0.214 RESID 32 (L): N 123.376 123.376 120.315 3.061 RESID 32 (L): HA 3.615 3.615 4.207 -0.592 RESID 32 (L): CA 58.096 58.096 58.338 -0.242 RESID 32 (L): CB 40.542 40.542 41.994 -1.452 RESID 32 (L): H 8.727 8.727 7.819 0.908 RESID 33 (K): N 118.078 118.078 119.796 -1.718 RESID 33 (K): HA 4.213 4.213 4.371 -0.158 RESID 33 (K): CA 59.098 59.098 59.464 -0.366 RESID 33 (K): CB 31.890 31.890 32.059 -0.169 RESID 33 (K): H 7.149 7.149 7.472 -0.323 RESID 34 (F): N 117.398 117.398 121.137 -3.739 RESID 34 (F): CA 56.695 56.695 61.984 -5.289 RESID 34 (F): CB 41.219 41.219 39.210 2.009 RESID 34 (F): H 7.633 7.633 8.616 -0.983 RESID 35 (F): HA 3.793 3.793 4.044 -0.251 RESID 35 (F): CA 61.592 61.592 61.898 -0.306 RESID 35 (F): CB 37.014 37.014 39.172 -2.158 RESID 36 (D): N 120.136 120.136 120.232 -0.096 RESID 36 (D): HA 4.096 4.096 4.374 -0.278 RESID 36 (D): CA 56.941 56.941 57.630 -0.689 RESID 36 (D): CB 39.104 39.104 40.527 -1.423 RESID 36 (D): H 8.330 8.330 8.693 -0.363 RESID 37 (F): N 121.883 121.883 121.199 0.684 RESID 37 (F): HA 4.258 4.258 4.437 -0.179 RESID 37 (F): CA 59.698 59.698 61.493 -1.795 RESID 37 (F): CB 40.185 40.185 39.561 0.624 RESID 37 (F): H 7.794 7.794 8.575 -0.781 RESID 38 (V): N 118.525 118.525 118.394 0.131 RESID 38 (V): HA 3.039 3.039 3.511 -0.472 RESID 38 (V): CA 66.882 66.882 66.099 0.783 RESID 38 (V): CB 30.688 30.688 30.887 -0.199 RESID 38 (V): H 8.262 8.262 8.405 -0.143 RESID 39 (K): HA 3.456 3.456 3.881 -0.425 RESID 39 (K): CA 59.054 59.054 58.885 0.169 RESID 39 (K): CB 31.696 31.696 31.960 -0.264 RESID 40 (D): HA 4.445 4.445 4.298 0.147 RESID 40 (D): CA 56.985 56.985 55.888 1.097 RESID 40 (D): CB 40.692 40.692 41.291 -0.599 RESID 41 (I): N 120.641 120.641 119.507 1.134 RESID 41 (I): HA 4.025 4.025 3.837 0.188 RESID 41 (I): CA 61.652 61.652 64.409 -2.757 RESID 41 (I): CB 38.064 38.064 38.300 -0.236 RESID 41 (I): H 8.788 8.788 8.103 0.685 RESID 42 (C): N 117.896 117.896 117.263 0.633 RESID 42 (C): CA 56.172 56.172 55.515 0.657 RESID 42 (C): CB 28.324 28.324 29.426 -1.102 RESID 42 (C): H 7.180 7.180 7.385 -0.205 RESID 43 (P): HA 4.315 4.315 3.952 0.363 RESID 43 (P): CA 65.003 65.003 64.400 0.603 RESID 43 (P): CB 30.715 30.715 30.989 -0.274 RESID 44 (W): N 113.823 113.823 116.054 -2.231 RESID 44 (W): HA 4.305 4.305 4.264 0.041 RESID 44 (W): CA 55.398 55.398 57.175 -1.777 RESID 44 (W): CB 27.811 27.811 29.102 -1.291 RESID 44 (W): H 6.591 6.591 7.240 -0.649 RESID 45 (F): N 123.100 123.100 116.177 6.923 RESID 45 (F): HA 4.001 4.001 5.031 -1.030 RESID 45 (F): CA 62.809 62.809 54.426 8.383 RESID 45 (F): CB 34.935 34.935 38.351 -3.416 RESID 45 (F): H 7.239 7.239 7.542 -0.303 RESID 46 (P): HA 4.012 4.012 4.140 -0.128 RESID 46 (P): CA 64.531 64.531 65.315 -0.784 RESID 46 (P): CB 30.487 30.487 31.750 -1.263 RESID 47 (Q): N 114.502 114.502 117.560 -3.058 RESID 47 (Q): HA 3.937 3.937 4.090 -0.153 RESID 47 (Q): CA 58.404 58.404 58.291 0.113 RESID 47 (Q): CB 28.320 28.320 27.396 0.924 RESID 47 (Q): H 6.518 6.518 8.529 -2.011 RESID 48 (E): N 117.358 117.358 118.301 -0.943 RESID 48 (E): HA 4.038 4.038 4.193 -0.155 RESID 48 (E): CA 58.172 58.172 56.646 1.526 RESID 48 (E): CB 28.954 28.954 30.151 -1.196 RESID 48 (E): H 7.318 7.318 7.942 -0.624 RESID 49 (G): N 105.534 105.534 108.421 -2.887 RESID 49 (G): CA 47.303 47.303 45.644 1.659 RESID 49 (G): H 7.296 7.296 7.731 -0.435 RESID 50 (T): N 114.069 114.069 112.318 1.751 RESID 50 (T): HA 4.234 4.234 4.417 -0.183 RESID 50 (T): CA 61.683 61.683 60.105 1.578 RESID 50 (T): CB 70.718 70.718 70.418 0.300 RESID 50 (T): H 7.597 7.597 7.746 -0.149 RESID 51 (I): HA 4.125 4.125 4.417 -0.292 RESID 51 (I): CA 59.870 59.870 61.082 -1.212 RESID 51 (I): CB 35.288 35.288 38.959 -3.671 RESID 52 (D): N 121.791 121.791 127.151 -5.360 RESID 52 (D): HA 4.623 4.623 4.917 -0.294 RESID 52 (D): CA 51.732 51.732 53.039 -1.307 RESID 52 (D): CB 42.461 42.461 44.440 -1.979 RESID 52 (D): H 7.168 7.168 8.335 -1.167 RESID 53 (I): N 119.537 119.537 120.599 -1.062 RESID 53 (I): HA 4.135 4.135 4.379 -0.244 RESID 53 (I): CA 61.796 61.796 62.320 -0.524 RESID 53 (I): CB 37.815 37.815 39.515 -1.700 RESID 53 (I): H 8.336 8.336 8.228 0.108 RESID 54 (K): N 123.592 123.592 121.907 1.685 RESID 54 (K): HA 4.105 4.105 4.142 -0.037 RESID 54 (K): CA 59.972 59.972 59.664 0.308 RESID 54 (K): CB 31.748 31.748 32.095 -0.347 RESID 54 (K): H 8.104 8.104 8.472 -0.368 RESID 55 (R): N 120.511 120.511 119.345 1.166 RESID 55 (R): HA 4.301 4.301 4.118 0.183 RESID 55 (R): CA 59.903 59.903 59.489 0.414 RESID 55 (R): CB 30.056 30.056 29.929 0.127 RESID 55 (R): H 9.196 9.196 8.444 0.752 RESID 56 (W): N 120.681 120.681 121.133 -0.452 RESID 56 (W): HA 4.703 4.703 4.599 0.104 RESID 56 (W): CA 59.406 59.406 60.317 -0.911 RESID 56 (W): CB 30.014 30.014 29.163 0.851 RESID 56 (W): H 8.899 8.899 7.984 0.915 RESID 57 (R): N 122.115 122.115 119.125 2.990 RESID 57 (R): HA 4.407 4.407 4.149 0.258 RESID 57 (R): CA 60.027 60.027 59.656 0.371 RESID 57 (R): CB 29.786 29.786 29.781 0.005 RESID 57 (R): H 9.210 9.210 8.453 0.757 RESID 58 (R): N 120.918 120.918 119.246 1.672 RESID 58 (R): CA 59.845 59.845 59.210 0.635 RESID 58 (R): CB 29.729 29.729 29.901 -0.172 RESID 58 (R): H 7.640 7.640 7.645 -0.005 RESID 59 (V): HA 3.764 3.764 3.611 0.153 RESID 59 (V): CA 66.000 66.000 66.206 -0.206 RESID 59 (V): CB 30.832 30.832 31.267 -0.435 RESID 59 (V): H 7.916 7.916 7.547 0.369 RESID 60 (G): N 106.856 106.856 107.119 -0.263 RESID 60 (G): CA 46.081 46.081 47.058 -0.977 RESID 60 (G): H 7.623 7.623 8.355 -0.732 RESID 61 (D): N 123.308 123.308 122.376 0.932 RESID 61 (D): HA 4.225 4.225 4.517 -0.292 RESID 61 (D): CA 56.800 56.800 57.562 -0.762 RESID 61 (D): CB 39.484 39.484 40.904 -1.420 RESID 61 (D): H 8.203 8.203 8.284 -0.081 RESID 62 (C): N 120.841 120.841 118.179 2.662 RESID 62 (C): HA 4.238 4.238 4.099 0.139 RESID 62 (C): CA 62.950 62.950 63.050 -0.100 RESID 62 (C): CB 26.503 26.503 26.326 0.177 RESID 62 (C): H 7.795 7.795 7.629 0.166 RESID 63 (F): N 119.763 119.763 119.288 0.475 RESID 63 (F): HA 4.278 4.278 4.250 0.028 RESID 63 (F): CA 58.657 58.657 61.612 -2.955 RESID 63 (F): CB 36.990 36.990 38.007 -1.017 RESID 63 (F): H 8.647 8.647 7.683 0.964 RESID 64 (Q): N 118.578 118.578 119.985 -1.407 RESID 64 (Q): HA 4.308 4.308 4.308 -0.000 RESID 64 (Q): CA 59.333 59.333 58.721 0.612 RESID 64 (Q): CB 28.579 28.579 28.446 0.133 RESID 64 (Q): H 8.261 8.261 8.437 -0.176 RESID 65 (D): N 119.534 119.534 121.198 -1.664 RESID 65 (D): HA 4.484 4.484 4.420 0.064 RESID 65 (D): CA 57.329 57.329 57.220 0.109 RESID 65 (D): CB 39.671 39.671 40.914 -1.243 RESID 65 (D): H 8.338 8.338 8.393 -0.055 RESID 66 (Y): N 123.600 123.600 122.043 1.557 RESID 66 (Y): HA 4.502 4.502 3.927 0.575 RESID 66 (Y): CA 61.231 61.231 62.201 -0.970 RESID 66 (Y): CB 38.433 38.433 38.524 -0.091 RESID 66 (Y): H 7.804 7.804 8.508 -0.704 RESID 67 (Y): N 122.825 122.825 118.070 4.755 RESID 67 (Y): HA 3.997 3.997 4.223 -0.226 RESID 67 (Y): CA 61.903 61.903 61.411 0.492 RESID 67 (Y): CB 38.946 38.946 38.622 0.324 RESID 67 (Y): H 9.100 9.100 8.146 0.954 RESID 68 (N): N 118.826 118.826 116.843 1.983 RESID 68 (N): HA 4.283 4.283 4.286 -0.003 RESID 68 (N): CA 55.432 55.432 56.142 -0.711 RESID 68 (N): CB 37.876 37.876 38.539 -0.663 RESID 68 (N): H 8.853 8.853 8.674 0.179 RESID 69 (T): N 114.242 114.242 115.349 -1.107 RESID 69 (T): HA 3.837 3.837 4.055 -0.218 RESID 69 (T): CA 65.328 65.328 65.566 -0.238 RESID 69 (T): CB 69.249 69.249 68.197 1.052 RESID 69 (T): H 7.847 7.847 8.052 -0.205 RESID 70 (F): N 117.970 117.970 118.143 -0.173 RESID 70 (F): HA 4.564 4.564 4.399 0.166 RESID 70 (F): CA 58.242 58.242 58.040 0.202 RESID 70 (F): CB 41.074 41.074 38.404 2.670 RESID 70 (F): H 8.489 8.489 7.158 1.331 RESID 71 (G): N 109.516 109.516 108.170 1.346 RESID 71 (G): CA 45.032 45.032 44.792 0.240 RESID 71 (G): H 7.968 7.968 7.475 0.493 RESID 72 (P): HA 4.711 4.711 4.397 0.314 RESID 72 (P): CA 63.297 63.297 62.333 0.964 RESID 72 (P): CB 31.744 31.744 31.617 0.127 RESID 73 (E): N 117.720 117.720 126.469 -8.749 RESID 73 (E): HA 3.899 3.899 4.045 -0.146 RESID 73 (E): CA 58.736 58.736 58.695 0.041 RESID 73 (E): CB 28.863 28.863 29.562 -0.699 RESID 73 (E): H 8.586 8.586 8.713 -0.127 RESID 74 (K): N 116.974 116.974 118.810 -1.836 RESID 74 (K): HA 4.389 4.389 4.439 -0.050 RESID 74 (K): CA 55.185 55.185 54.737 0.448 RESID 74 (K): CB 34.087 34.087 30.913 3.174 RESID 74 (K): H 7.505 7.505 8.093 -0.588 RESID 75 (V): N 117.309 117.309 123.506 -6.197 RESID 75 (V): HA 4.313 4.313 4.235 0.078 RESID 75 (V): CA 62.045 62.045 61.321 0.724 RESID 75 (V): CB 31.984 31.984 32.345 -0.361 RESID 75 (V): H 7.402 7.402 7.395 0.007 RESID 76 (P): HA 4.562 4.562 4.555 0.007 RESID 76 (P): CA 61.687 61.687 62.912 -1.225 RESID 76 (P): CB 31.731 31.731 32.661 -0.930 RESID 77 (V): N 120.870 120.870 121.786 -0.916 RESID 77 (V): HA 3.828 3.828 4.146 -0.318 RESID 77 (V): CA 65.838 65.838 64.465 1.373 RESID 77 (V): CB 31.387 31.387 32.056 -0.669 RESID 77 (V): H 8.473 8.473 8.805 -0.332 RESID 78 (I): HA 3.852 3.852 3.781 0.070 RESID 78 (I): CA 61.125 61.125 64.105 -2.980 RESID 78 (I): CB 37.135 37.135 36.836 0.299 RESID 78 (I): H 8.388 8.388 7.940 0.448 RESID 79 (A): N 123.960 123.960 124.045 -0.085 RESID 79 (A): HA 3.890 3.890 4.077 -0.187 RESID 79 (A): CA 54.889 54.889 54.611 0.279 RESID 79 (A): CB 17.623 17.623 18.303 -0.680 RESID 79 (A): H 7.953 7.953 8.178 -0.225 RESID 80 (F): N 114.330 114.330 115.654 -1.324 RESID 80 (F): HA 4.431 4.431 4.308 0.123 RESID 80 (F): CA 61.312 61.312 60.108 1.204 RESID 80 (F): CB 37.656 37.656 38.972 -1.316 RESID 80 (F): H 7.499 7.499 8.193 -0.694 RESID 81 (S): N 115.971 115.971 114.160 1.811 RESID 81 (S): HA 4.206 4.206 4.428 -0.222 RESID 81 (S): CA 58.432 58.432 59.153 -0.721 RESID 81 (S): CB 63.575 63.575 63.621 -0.046 RESID 81 (S): H 8.225 8.225 7.910 0.315 RESID 82 (Y): N 121.997 121.997 121.990 0.007 RESID 82 (Y): HA 4.447 4.447 4.470 -0.023 RESID 82 (Y): CA 55.885 55.885 57.730 -1.845 RESID 82 (Y): CB 37.838 37.838 37.003 0.835 RESID 82 (Y): H 8.378 8.378 7.592 0.786 RESID 83 (W): N 120.268 120.268 120.894 -0.626 RESID 83 (W): CA 57.393 57.393 58.885 -1.492 RESID 83 (W): CB 28.894 28.894 28.152 0.742 RESID 83 (W): H 8.546 8.546 8.838 -0.292 RESID 84 (N): HA 4.220 4.220 3.660 0.560 RESID 84 (N): CA 56.629 56.629 55.974 0.655 RESID 84 (N): CB 39.065 39.065 37.886 1.179 RESID 85 (L): HA 4.046 4.046 4.228 -0.182 RESID 85 (L): CA 58.142 58.142 56.878 1.264 RESID 85 (L): CB 41.692 41.692 42.057 -0.365 RESID 86 (I): N 117.000 117.000 119.799 -2.799 RESID 86 (I): HA 3.446 3.446 3.513 -0.067 RESID 86 (I): CA 61.283 61.283 63.799 -2.516 RESID 86 (I): CB 34.412 34.412 35.983 -1.571 RESID 86 (I): H 7.882 7.882 7.612 0.270 RESID 87 (K): HA 3.226 3.226 4.024 -0.798 RESID 87 (K): CA 59.996 59.996 59.283 0.712 RESID 87 (K): CB 31.050 31.050 32.141 -1.091 RESID 88 (E): N 116.404 116.404 117.273 -0.869 RESID 88 (E): HA 3.847 3.847 4.396 -0.549 RESID 88 (E): CA 58.911 58.911 58.079 0.832 RESID 88 (E): CB 28.969 28.969 29.164 -0.195 RESID 88 (E): H 7.689 7.689 7.723 -0.034 RESID 89 (L): N 118.193 118.193 121.804 -3.611 RESID 89 (L): HA 3.889 3.889 4.176 -0.287 RESID 89 (L): CA 57.963 57.963 56.897 1.066 RESID 89 (L): CB 41.300 41.300 42.267 -0.967 RESID 89 (L): H 7.415 7.415 7.632 -0.217 RESID 90 (I): N 115.471 115.471 120.093 -4.622 RESID 90 (I): HA 3.418 3.418 3.724 -0.306 RESID 90 (I): CA 64.908 64.908 64.205 0.703 RESID 90 (I): CB 37.594 37.594 37.674 -0.080 RESID 90 (I): H 7.718 7.718 7.708 0.010 RESID 91 (D): HA 3.720 3.720 4.490 -0.770 RESID 91 (D): CA 57.664 57.664 57.011 0.653 RESID 91 (D): CB 40.532 40.532 40.085 0.447 RESID 92 (K): N 119.253 119.253 118.710 0.543 RESID 92 (K): CA 58.897 58.897 55.405 3.492 RESID 92 (K): CB 31.988 31.988 31.814 0.174 RESID 92 (K): H 7.869 7.869 7.709 0.160 RESID 93 (K): HA 4.531 4.531 3.985 0.546 RESID 93 (K): CA 55.258 55.258 58.991 -3.733 RESID 93 (K): CB 32.169 32.169 31.881 0.288 RESID 94 (E): N 116.729 116.729 120.824 -4.095 RESID 94 (E): HA 4.133 4.133 4.076 0.057 RESID 94 (E): CA 59.319 59.319 59.197 0.123 RESID 94 (E): CB 27.375 27.375 29.300 -1.925 RESID 94 (E): H 8.393 8.393 7.780 0.613 RESID 95 (V): N 121.696 121.696 117.040 4.656 RESID 95 (V): HA 4.482 4.482 3.900 0.582 RESID 95 (V): CA 66.721 66.721 63.276 3.445 RESID 95 (V): CB 33.894 33.894 32.564 1.330 RESID 95 (V): H 7.923 7.923 7.701 0.222 RESID 97 (P): HA 4.358 4.358 4.658 -0.300 RESID 97 (P): CA 62.607 62.607 62.291 0.316 RESID 97 (P): CB 31.874 31.874 32.759 -0.885 RESID 98 (Q): N 117.731 117.731 118.886 -1.155 RESID 98 (Q): HA 3.925 3.925 4.084 -0.159 RESID 98 (Q): CA 58.608 58.608 58.231 0.377 RESID 98 (Q): CB 28.521 28.521 27.900 0.621 RESID 98 (Q): H 8.359 8.359 8.361 -0.002 RESID 99 (V): N 121.326 121.326 118.279 3.047 RESID 99 (V): HA 3.420 3.420 3.743 -0.323 RESID 99 (V): CA 66.404 66.404 65.578 0.826 RESID 99 (V): CB 31.619 31.619 31.516 0.103 RESID 99 (V): H 7.901 7.901 8.237 -0.336 RESID 100 (M): N 120.447 120.447 116.317 4.130 RESID 100 (M): HA 3.812 3.812 4.371 -0.559 RESID 100 (M): CA 59.297 59.297 58.020 1.277 RESID 100 (M): CB 32.099 32.099 33.205 -1.106 RESID 100 (M): H 7.509 7.509 7.475 0.034 RESID 101 (A): N 119.458 119.458 121.375 -1.917 RESID 101 (A): HA 4.210 4.210 4.132 0.078 RESID 101 (A): CA 54.752 54.752 54.220 0.532 RESID 101 (A): CB 17.521 17.521 18.466 -0.945 RESID 101 (A): H 7.889 7.889 7.587 0.302 RESID 102 (A): N 119.627 119.627 121.315 -1.688 RESID 102 (A): HA 3.993 3.993 4.095 -0.102 RESID 102 (A): CA 54.888 54.888 54.544 0.344 RESID 102 (A): CB 17.344 17.344 18.430 -1.086 RESID 102 (A): H 7.563 7.563 8.273 -0.710 RESID 103 (V): N 122.690 122.690 117.829 4.861 RESID 103 (V): HA 4.073 4.073 3.822 0.251 RESID 103 (V): CA 61.685 61.685 65.368 -3.683 RESID 103 (V): CB 33.222 33.222 31.746 1.476 RESID 103 (V): H 8.828 8.828 7.919 0.909 RESID 104 (A): N 128.041 128.041 119.872 8.169 RESID 104 (A): HA 4.269 4.269 4.150 0.119 RESID 104 (A): CA 52.141 52.141 54.744 -2.603 RESID 104 (A): CB 18.940 18.940 18.390 0.550 RESID 104 (A): H 8.367 8.367 7.570 0.797 RESID 105 (Q): N 120.265 120.265 116.357 3.908 RESID 105 (Q): CA 56.931 56.931 57.232 -0.301 RESID 105 (Q): CB 29.020 29.020 29.277 -0.257 RESID 105 (Q): H 8.356 8.356 7.778 0.578 RESID 106 (T): HA 4.320 4.320 4.333 -0.013 RESID 106 (T): CA 61.346 61.346 64.847 -3.501 RESID 106 (T): CB 69.293 69.293 68.996 0.297 RESID 107 (E): N 122.706 122.706 120.873 1.833 RESID 107 (E): HA 4.182 4.182 4.172 0.010 RESID 107 (E): CA 56.576 56.576 58.305 -1.729 RESID 107 (E): CB 29.936 29.936 30.630 -0.694 RESID 107 (E): H 8.404 8.404 7.596 0.808 RESID 108 (E): N 122.034 122.034 115.066 6.968 RESID 108 (E): HA 4.161 4.161 4.167 -0.006 RESID 108 (E): CA 56.649 56.649 56.934 -0.285 RESID 108 (E): CB 29.676 29.676 29.490 0.186 RESID 108 (E): H 7.341 7.341 7.587 -0.246 RESID 109 (I): N 122.151 122.151 115.657 6.494 RESID 109 (I): HA 4.047 4.047 4.115 -0.068 RESID 109 (I): CA 61.565 61.565 63.800 -2.235 RESID 109 (I): CB 38.104 38.104 38.128 -0.024 RESID 109 (I): H 8.058 8.058 8.776 -0.718 RESID 110 (L): N 122.427 122.427 118.689 3.738 RESID 110 (L): HA 4.276 4.276 4.367 -0.091 RESID 110 (L): CA 55.151 55.151 54.625 0.526 RESID 110 (L): CB 32.255 32.255 40.269 -8.014 RESID 110 (L): H 8.194 8.194 7.950 0.244 RESID 111 (K): HA 4.247 4.247 4.187 0.060 RESID 111 (K): CA 56.137 56.137 57.340 -1.203 RESID 111 (K): CB 32.569 32.569 32.260 0.309 RESID 112 (S): N 116.453 116.453 114.111 2.342 RESID 112 (S): HA 4.175 4.175 4.146 0.029 RESID 112 (S): CA 58.311 58.311 58.831 -0.520 RESID 112 (S): CB 63.441 63.441 61.845 1.596 RESID 112 (S): H 8.204 8.204 8.125 0.079 RESID 113 (N): N 119.747 119.747 115.346 4.401 RESID 113 (N): HA 4.644 4.644 4.463 0.181 RESID 113 (N): CA 53.645 53.645 54.671 -1.026 RESID 113 (N): CB 38.646 38.646 38.472 0.174 RESID 113 (N): H 7.944 7.944 8.532 -0.588 RESID 114 (S): N 115.433 115.433 113.801 1.632 RESID 114 (S): HA 4.336 4.336 4.577 -0.241 RESID 114 (S): CA 58.711 58.711 57.847 0.863 RESID 114 (S): CB 63.308 63.308 63.236 0.072 RESID 114 (S): H 7.962 7.962 7.803 0.159 RESID 115 (Q): N 121.682 121.682 119.021 2.661 RESID 115 (Q): HA 4.274 4.274 3.919 0.355 RESID 115 (Q): CA 56.193 56.193 58.948 -2.755 RESID 115 (Q): CB 28.807 28.807 27.667 1.140 RESID 115 (Q): H 8.207 8.207 8.377 -0.170 RESID 116 (T): N 114.715 114.715 107.134 7.581 RESID 116 (T): HA 4.225 4.225 4.891 -0.666 RESID 116 (T): CA 62.109 62.109 59.575 2.534 RESID 116 (T): CB 69.336 69.336 72.187 -2.851 RESID 116 (T): H 8.062 8.062 7.748 0.314 RESID 117 (D): N 122.602 122.602 121.767 0.835 RESID 117 (D): HA 4.568 4.568 4.302 0.266 RESID 117 (D): CA 54.204 54.204 56.660 -2.457 RESID 117 (D): CB 40.665 40.665 39.649 1.016 RESID 117 (D): H 8.065 8.065 8.418 -0.353 RESID 118 (L): N 122.140 122.140 118.806 3.334 RESID 118 (L): HA 4.155 4.155 3.805 0.350 RESID 118 (L): CA 55.423 55.423 55.826 -0.403 RESID 118 (L): CB 41.873 41.873 41.663 0.210 RESID 118 (L): H 8.085 8.085 7.908 0.177 RESID 119 (E): N 119.672 119.672 116.540 3.132 RESID 119 (E): HA 4.068 4.068 3.723 0.345 RESID 119 (E): CA 56.565 56.565 58.023 -1.458 RESID 119 (E): CB 29.572 29.572 27.657 1.915 RESID 119 (E): H 8.143 8.143 7.844 0.299 RESID 120 (H): N 118.301 118.301 120.760 -2.459 RESID 120 (H): CA 55.883 55.883 55.430 0.453 RESID 120 (H): CB 29.270 29.270 27.954 1.316 RESID 120 (H): H 8.107 8.107 7.310 0.797 RESID 121 (H): HA 4.008 4.008 4.123 -0.115 RESID 121 (H): CA 55.166 55.166 56.928 -1.762 RESID 121 (H): CB 28.759 28.759 27.032 1.727 RESID 122 (H): N 122.407 122.407 118.615 3.792 RESID 122 (H): HA 4.218 4.218 4.733 -0.515 RESID 122 (H): CA 56.081 56.081 53.881 2.200 RESID 122 (H): CB 29.371 29.371 31.875 -2.504 RESID 122 (H): H 8.489 8.489 8.001 0.488 RESID 123 (H): N 122.868 122.868 119.209 3.659 RESID 123 (H): HA 4.387 4.387 4.387 0.000 RESID 123 (H): CA 56.310 56.310 56.889 -0.578 RESID 123 (H): CB 29.502 29.502 29.698 -0.196 RESID 123 (H): H 8.596 8.596 8.493 0.103 RESID 124 (H): N 123.734 123.734 123.671 0.063 RESID 124 (H): HA 4.557 4.557 4.817 -0.260 RESID 124 (H): CA 55.385 55.385 54.485 0.900 RESID 124 (H): CB 29.358 29.358 28.080 1.278 RESID 124 (H): H 8.255 8.255 8.160 0.095 N HA C CA CB H RESID 4 (E): 0.066 0.532 ----- -0.236 -0.228 -1.388 RESID 5 (L): -7.422 -0.369 ----- -0.392 -1.179 0.609 RESID 6 (S): -3.273 -0.037 ----- -1.120 0.716 0.441 RESID 7 (Q): -5.261 -0.188 ----- -0.354 0.058 0.701 RESID 8 (H): ----- -0.497 ----- -1.127 -0.959 ----- RESID 9 (E): 0.988 -0.111 ----- 1.000 -0.533 -0.790 RESID 10 (R): -1.069 0.030 ----- -1.184 -1.189 1.049 RESID 11 (Y): 1.900 -0.078 ----- -1.015 -0.656 -1.230 RESID 12 (V): -0.267 -0.560 ----- 0.200 -0.589 -0.119 RESID 13 (E): -0.280 0.095 ----- 0.230 -0.044 0.575 RESID 14 (Q): -0.670 -0.369 ----- 1.364 1.568 -0.462 RESID 15 (L): 1.643 -0.154 ----- 0.905 -0.530 -0.211 RESID 16 (K): ----- -0.180 ----- -0.156 -0.174 ----- RESID 17 (Q): -0.654 -0.134 ----- -0.496 -0.594 -0.290 RESID 18 (A): -2.875 -0.367 ----- -0.008 -1.173 0.232 RESID 19 (L): -1.138 -0.249 ----- 0.184 -1.163 -0.266 RESID 20 (K): -3.042 -0.107 ----- -0.166 -1.987 0.067 RESID 21 (T): 4.620 -0.091 ----- 0.021 0.438 -0.649 RESID 22 (R): -0.894 -0.100 ----- -1.843 -1.607 -0.466 RESID 23 (G): 0.970 ----- ----- 0.566 ----- 0.191 RESID 24 (V): -6.140 0.263 ----- -0.801 3.021 -0.222 RESID 25 (K): 6.741 0.451 ----- -1.831 0.170 0.365 RESID 26 (V): 1.482 -0.173 ----- -1.255 -0.698 -1.089 RESID 27 (K): -1.774 -0.028 ----- 0.156 -2.894 0.554 RESID 28 (Y): ----- -0.440 ----- -2.465 2.075 ----- RESID 29 (A): -7.843 -0.485 ----- -0.395 -1.166 -0.440 RESID 30 (D): -0.919 -0.085 ----- 0.409 -0.110 -1.844 RESID 31 (L): 3.853 -0.794 ----- 0.196 -1.556 -0.214 RESID 32 (L): 3.061 -0.592 ----- -0.242 -1.452 0.908 RESID 33 (K): -1.718 -0.158 ----- -0.366 -0.169 -0.323 RESID 34 (F): -3.739 ----- ----- -5.289 2.009 -0.983 RESID 35 (F): ----- -0.251 ----- -0.306 -2.158 ----- RESID 36 (D): -0.096 -0.278 ----- -0.689 -1.423 -0.363 RESID 37 (F): 0.684 -0.179 ----- -1.795 0.624 -0.781 RESID 38 (V): 0.131 -0.472 ----- 0.783 -0.199 -0.143 RESID 39 (K): ----- -0.425 ----- 0.169 -0.264 ----- RESID 40 (D): ----- 0.147 ----- 1.097 -0.599 ----- RESID 41 (I): 1.134 0.188 ----- -2.757 -0.236 0.685 RESID 42 (C): 0.633 ----- ----- 0.657 -1.102 -0.205 RESID 43 (P): ----- 0.363 ----- 0.603 -0.274 ----- RESID 44 (W): -2.231 0.041 ----- -1.777 -1.291 -0.649 RESID 45 (F): 6.923 -1.030 ----- 8.383 -3.416 -0.303 RESID 46 (P): ----- -0.128 ----- -0.784 -1.263 ----- RESID 47 (Q): -3.058 -0.153 ----- 0.113 0.924 -2.011 RESID 48 (E): -0.943 -0.155 ----- 1.526 -1.196 -0.624 RESID 49 (G): -2.887 ----- ----- 1.659 ----- -0.435 RESID 50 (T): 1.751 -0.183 ----- 1.578 0.300 -0.149 RESID 51 (I): ----- -0.292 ----- -1.212 -3.671 ----- RESID 52 (D): -5.360 -0.294 ----- -1.307 -1.979 -1.167 RESID 53 (I): -1.062 -0.244 ----- -0.524 -1.700 0.108 RESID 54 (K): 1.685 -0.037 ----- 0.308 -0.347 -0.368 RESID 55 (R): 1.166 0.183 ----- 0.414 0.127 0.752 RESID 56 (W): -0.452 0.104 ----- -0.911 0.851 0.915 RESID 57 (R): 2.990 0.258 ----- 0.371 0.005 0.757 RESID 58 (R): 1.672 ----- ----- 0.635 -0.172 -0.005 RESID 59 (V): ----- 0.153 ----- -0.206 -0.435 0.369 RESID 60 (G): -0.263 ----- ----- -0.977 ----- -0.732 RESID 61 (D): 0.932 -0.292 ----- -0.762 -1.420 -0.081 RESID 62 (C): 2.662 0.139 ----- -0.100 0.177 0.166 RESID 63 (F): 0.475 0.028 ----- -2.955 -1.017 0.964 RESID 64 (Q): -1.407 -0.000 ----- 0.612 0.133 -0.176 RESID 65 (D): -1.664 0.064 ----- 0.109 -1.243 -0.055 RESID 66 (Y): 1.557 0.575 ----- -0.970 -0.091 -0.704 RESID 67 (Y): 4.755 -0.226 ----- 0.492 0.324 0.954 RESID 68 (N): 1.983 -0.003 ----- -0.711 -0.663 0.179 RESID 69 (T): -1.107 -0.218 ----- -0.238 1.052 -0.205 RESID 70 (F): -0.173 0.166 ----- 0.202 2.670 1.331 RESID 71 (G): 1.346 ----- ----- 0.240 ----- 0.493 RESID 72 (P): ----- 0.314 ----- 0.964 0.127 ----- RESID 73 (E): -8.749 -0.146 ----- 0.041 -0.699 -0.127 RESID 74 (K): -1.836 -0.050 ----- 0.448 3.174 -0.588 RESID 75 (V): -6.197 0.078 ----- 0.724 -0.361 0.007 RESID 76 (P): ----- 0.007 ----- -1.225 -0.930 ----- RESID 77 (V): -0.916 -0.318 ----- 1.373 -0.669 -0.332 RESID 78 (I): ----- 0.070 ----- -2.980 0.299 0.448 RESID 79 (A): -0.085 -0.187 ----- 0.279 -0.680 -0.225 RESID 80 (F): -1.324 0.123 ----- 1.204 -1.316 -0.694 RESID 81 (S): 1.811 -0.222 ----- -0.721 -0.046 0.315 RESID 82 (Y): 0.007 -0.023 ----- -1.845 0.835 0.786 RESID 83 (W): -0.626 ----- ----- -1.492 0.742 -0.292 RESID 84 (N): ----- 0.560 ----- 0.655 1.179 ----- RESID 85 (L): ----- -0.182 ----- 1.264 -0.365 ----- RESID 86 (I): -2.799 -0.067 ----- -2.516 -1.571 0.270 RESID 87 (K): ----- -0.798 ----- 0.712 -1.091 ----- RESID 88 (E): -0.869 -0.549 ----- 0.832 -0.195 -0.034 RESID 89 (L): -3.611 -0.287 ----- 1.066 -0.967 -0.217 RESID 90 (I): -4.622 -0.306 ----- 0.703 -0.080 0.010 RESID 91 (D): ----- -0.770 ----- 0.653 0.447 ----- RESID 92 (K): 0.543 ----- ----- 3.492 0.174 0.160 RESID 93 (K): ----- 0.546 ----- -3.733 0.288 ----- RESID 94 (E): -4.095 0.057 ----- 0.123 -1.925 0.613 RESID 95 (V): 4.656 0.582 ----- 3.445 1.330 0.222 RESID 97 (P): ----- -0.300 ----- 0.316 -0.885 ----- RESID 98 (Q): -1.155 -0.159 ----- 0.377 0.621 -0.002 RESID 99 (V): 3.047 -0.323 ----- 0.826 0.103 -0.336 RESID 100 (M): 4.130 -0.559 ----- 1.277 -1.106 0.034 RESID 101 (A): -1.917 0.078 ----- 0.532 -0.945 0.302 RESID 102 (A): -1.688 -0.102 ----- 0.344 -1.086 -0.710 RESID 103 (V): 4.861 0.251 ----- -3.683 1.476 0.909 RESID 104 (A): 8.169 0.119 ----- -2.603 0.550 0.797 RESID 105 (Q): 3.908 ----- ----- -0.301 -0.257 0.578 RESID 106 (T): ----- -0.013 ----- -3.501 0.297 ----- RESID 107 (E): 1.833 0.010 ----- -1.729 -0.694 0.808 RESID 108 (E): 6.968 -0.006 ----- -0.285 0.186 -0.246 RESID 109 (I): 6.494 -0.068 ----- -2.235 -0.024 -0.718 RESID 110 (L): 3.738 -0.091 ----- 0.526 -8.014 0.244 RESID 111 (K): ----- 0.060 ----- -1.203 0.309 ----- RESID 112 (S): 2.342 0.029 ----- -0.520 1.596 0.079 RESID 113 (N): 4.401 0.181 ----- -1.026 0.174 -0.588 RESID 114 (S): 1.632 -0.241 ----- 0.863 0.072 0.159 RESID 115 (Q): 2.661 0.355 ----- -2.755 1.140 -0.170 RESID 116 (T): 7.581 -0.666 ----- 2.534 -2.851 0.314 RESID 117 (D): 0.835 0.266 ----- -2.457 1.016 -0.353 RESID 118 (L): 3.334 0.350 ----- -0.403 0.210 0.177 RESID 119 (E): 3.132 0.345 ----- -1.458 1.915 0.299 RESID 120 (H): -2.459 ----- ----- 0.453 1.316 0.797 RESID 121 (H): ----- -0.115 ----- -1.762 1.727 ----- RESID 122 (H): 3.792 -0.515 ----- 2.200 -2.504 0.488 RESID 123 (H): 3.659 0.000 ----- -0.578 -0.196 0.103 RESID 124 (H): 0.063 -0.260 ----- 0.900 1.278 0.095 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 99 Average Difference: -0.308 +/- 3.350 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 114 Average Difference: 0.092 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 121 Average Difference: 0.207 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 117 Average Difference: 0.315 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 101 Average Difference: 0.026 +/- 0.620 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.448 1.912 RESID 3 (Q): HA 3.888 3.888 4.259 -0.371 RESID 3 (Q): CA 58.742 58.742 57.162 1.580 RESID 3 (Q): CB 28.383 28.383 28.745 -0.362 RESID 3 (Q): H 9.398 9.398 8.722 0.676 RESID 4 (E): N 119.689 119.689 119.847 -0.158 RESID 4 (E): HA 4.674 4.674 4.177 0.497 RESID 4 (E): CA 57.807 57.807 58.069 -0.262 RESID 4 (E): CB 28.700 28.700 29.072 -0.372 RESID 4 (E): H 7.464 7.464 8.860 -1.396 RESID 5 (L): N 114.872 114.872 122.410 -7.538 RESID 5 (L): HA 3.701 3.701 4.112 -0.411 RESID 5 (L): CA 57.738 57.738 58.131 -0.393 RESID 5 (L): CB 40.815 40.815 42.020 -1.205 RESID 5 (L): H 8.206 8.206 7.569 0.637 RESID 6 (S): N 109.762 109.762 113.393 -3.631 RESID 6 (S): HA 4.092 4.092 4.125 -0.033 RESID 6 (S): CA 60.415 60.415 61.937 -1.522 RESID 6 (S): CB 63.391 63.391 62.523 0.869 RESID 6 (S): H 8.253 8.253 8.185 0.068 RESID 7 (Q): N 117.498 117.498 122.387 -4.889 RESID 7 (Q): HA 3.955 3.955 4.157 -0.202 RESID 7 (Q): CA 58.425 58.425 57.990 0.435 RESID 7 (Q): CB 28.739 28.739 28.305 0.434 RESID 7 (Q): H 8.673 8.673 7.897 0.776 RESID 8 (H): HA 3.797 3.797 4.353 -0.556 RESID 8 (H): CA 59.055 59.055 60.641 -1.586 RESID 8 (H): CB 29.109 29.109 30.303 -1.194 RESID 9 (E): N 120.354 120.354 119.509 0.845 RESID 9 (E): HA 3.959 3.959 4.388 -0.429 RESID 9 (E): CA 60.258 60.258 58.557 1.701 RESID 9 (E): CB 29.227 29.227 29.392 -0.165 RESID 9 (E): H 7.690 7.690 8.500 -0.810 RESID 10 (R): N 118.753 118.753 120.346 -1.593 RESID 10 (R): HA 4.099 4.099 4.018 0.081 RESID 10 (R): CA 58.221 58.221 59.582 -1.361 RESID 10 (R): CB 29.095 29.095 30.135 -1.040 RESID 10 (R): H 8.928 8.928 8.087 0.841 RESID 11 (Y): N 121.288 121.288 119.429 1.859 RESID 11 (Y): HA 4.189 4.189 4.259 -0.070 RESID 11 (Y): CA 61.236 61.236 61.973 -0.737 RESID 11 (Y): CB 37.861 37.861 38.068 -0.207 RESID 11 (Y): H 7.562 7.562 8.555 -0.993 RESID 12 (V): N 119.304 119.304 119.515 -0.211 RESID 12 (V): HA 3.083 3.083 3.609 -0.526 RESID 12 (V): CA 66.835 66.835 66.274 0.561 RESID 12 (V): CB 31.099 31.099 31.756 -0.657 RESID 12 (V): H 8.075 8.075 7.424 0.651 RESID 13 (E): N 119.685 119.685 119.744 -0.059 RESID 13 (E): HA 4.155 4.155 4.013 0.142 RESID 13 (E): CA 59.425 59.425 59.354 0.071 RESID 13 (E): CB 29.188 29.188 29.271 -0.083 RESID 13 (E): H 8.278 8.278 7.980 0.298 RESID 14 (Q): N 119.682 119.682 119.948 -0.266 RESID 14 (Q): HA 3.656 3.656 4.092 -0.436 RESID 14 (Q): CA 59.969 59.969 58.726 1.243 RESID 14 (Q): CB 29.673 29.673 28.387 1.286 RESID 14 (Q): H 7.653 7.653 8.313 -0.660 RESID 15 (L): N 121.000 121.000 118.837 2.163 RESID 15 (L): HA 3.921 3.921 4.196 -0.275 RESID 15 (L): CA 58.455 58.455 56.915 1.540 RESID 15 (L): CB 40.760 40.760 41.178 -0.418 RESID 15 (L): H 8.402 8.402 8.525 -0.123 RESID 16 (K): HA 3.696 3.696 3.869 -0.173 RESID 16 (K): CA 60.258 60.258 60.395 -0.137 RESID 16 (K): CB 32.135 32.135 32.309 -0.174 RESID 17 (Q): N 117.558 117.558 118.518 -0.960 RESID 17 (Q): HA 3.887 3.887 4.062 -0.175 RESID 17 (Q): CA 58.442 58.442 58.724 -0.282 RESID 17 (Q): CB 28.045 28.045 28.722 -0.677 RESID 17 (Q): H 7.849 7.849 7.833 0.016 RESID 18 (A): N 120.288 120.288 122.976 -2.688 RESID 18 (A): HA 3.788 3.788 4.141 -0.353 RESID 18 (A): CA 54.893 54.893 54.940 -0.047 RESID 18 (A): CB 17.396 17.396 18.666 -1.270 RESID 18 (A): H 8.504 8.504 8.152 0.352 RESID 19 (L): N 116.974 116.974 117.754 -0.780 RESID 19 (L): HA 3.759 3.759 4.088 -0.329 RESID 19 (L): CA 57.552 57.552 56.766 0.786 RESID 19 (L): CB 40.693 40.693 41.590 -0.897 RESID 19 (L): H 8.143 8.143 8.259 -0.116 RESID 20 (K): N 117.776 117.776 121.874 -4.098 RESID 20 (K): HA 3.955 3.955 4.051 -0.096 RESID 20 (K): CA 59.544 59.544 59.497 0.047 RESID 20 (K): CB 30.486 30.486 32.384 -1.898 RESID 20 (K): H 8.340 8.340 8.102 0.238 RESID 21 (T): N 116.373 116.373 112.102 4.271 RESID 21 (T): HA 4.107 4.107 4.221 -0.114 RESID 21 (T): CA 64.611 64.611 64.614 -0.003 RESID 21 (T): CB 68.811 68.811 68.378 0.433 RESID 21 (T): H 7.302 7.302 7.795 -0.493 RESID 22 (R): N 118.647 118.647 119.557 -0.910 RESID 22 (R): HA 4.362 4.362 4.489 -0.127 RESID 22 (R): CA 54.065 54.065 55.727 -1.661 RESID 22 (R): CB 29.528 29.528 31.249 -1.721 RESID 22 (R): H 7.290 7.290 7.558 -0.268 RESID 23 (G): N 108.637 108.637 107.944 0.693 RESID 23 (G): CA 46.112 46.112 45.216 0.896 RESID 23 (G): H 7.881 7.881 7.594 0.287 RESID 24 (V): N 117.390 117.390 124.133 -6.743 RESID 24 (V): HA 4.014 4.014 3.883 0.131 RESID 24 (V): CA 61.668 61.668 63.219 -1.551 RESID 24 (V): CB 32.372 32.372 31.160 1.212 RESID 24 (V): H 7.333 7.333 7.395 -0.062 RESID 25 (K): N 127.322 127.322 126.970 0.352 RESID 25 (K): HA 4.332 4.332 4.088 0.244 RESID 25 (K): CA 55.762 55.762 56.962 -1.200 RESID 25 (K): CB 31.761 31.761 32.654 -0.893 RESID 25 (K): H 8.722 8.722 8.421 0.301 RESID 26 (V): N 120.568 120.568 120.287 0.281 RESID 26 (V): HA 4.078 4.078 4.265 -0.187 RESID 26 (V): CA 60.665 60.665 61.301 -0.636 RESID 26 (V): CB 33.647 33.647 33.424 0.223 RESID 26 (V): H 7.119 7.119 8.087 -0.968 RESID 27 (K): N 125.675 125.675 126.455 -0.780 RESID 27 (K): HA 4.326 4.326 4.396 -0.070 RESID 27 (K): CA 55.411 55.411 55.275 0.136 RESID 27 (K): CB 31.959 31.959 34.816 -2.857 RESID 27 (K): H 8.570 8.570 8.113 0.457 RESID 28 (Y): HA 4.017 4.017 4.427 -0.410 RESID 28 (Y): CA 56.412 56.412 58.915 -2.503 RESID 28 (Y): CB 40.840 40.840 38.723 2.117 RESID 29 (A): N 120.743 120.743 127.928 -7.185 RESID 29 (A): HA 3.668 3.668 4.115 -0.447 RESID 29 (A): CA 54.678 54.678 54.812 -0.134 RESID 29 (A): CB 18.000 18.000 18.872 -0.872 RESID 29 (A): H 8.323 8.323 8.652 -0.329 RESID 30 (D): N 117.202 117.202 116.666 0.536 RESID 30 (D): HA 4.281 4.281 4.424 -0.143 RESID 30 (D): CA 56.553 56.553 56.805 -0.252 RESID 30 (D): CB 39.807 39.807 39.387 0.420 RESID 30 (D): H 6.872 6.872 8.740 -1.868 RESID 31 (L): N 122.273 122.273 120.091 2.182 RESID 31 (L): HA 3.546 3.546 4.349 -0.803 RESID 31 (L): CA 56.725 56.725 56.768 -0.043 RESID 31 (L): CB 40.658 40.658 42.353 -1.695 RESID 31 (L): H 7.433 7.433 7.304 0.129 RESID 32 (L): N 123.376 123.376 119.881 3.495 RESID 32 (L): HA 3.615 3.615 4.170 -0.555 RESID 32 (L): CA 58.096 58.096 58.784 -0.688 RESID 32 (L): CB 40.542 40.542 41.921 -1.379 RESID 32 (L): H 8.727 8.727 7.750 0.977 RESID 33 (K): N 118.078 118.078 119.753 -1.675 RESID 33 (K): HA 4.213 4.213 4.036 0.177 RESID 33 (K): CA 59.098 59.098 59.346 -0.249 RESID 33 (K): CB 31.890 31.890 31.799 0.091 RESID 33 (K): H 7.149 7.149 7.335 -0.186 RESID 34 (F): N 117.398 117.398 121.196 -3.798 RESID 34 (F): CA 56.695 56.695 61.668 -4.973 RESID 34 (F): CB 41.219 41.219 39.032 2.187 RESID 34 (F): H 7.633 7.633 8.404 -0.771 RESID 35 (F): HA 3.793 3.793 4.126 -0.333 RESID 35 (F): CA 61.592 61.592 61.795 -0.203 RESID 35 (F): CB 37.014 37.014 39.295 -2.281 RESID 36 (D): N 120.136 120.136 120.154 -0.018 RESID 36 (D): HA 4.096 4.096 4.517 -0.421 RESID 36 (D): CA 56.941 56.941 57.884 -0.943 RESID 36 (D): CB 39.104 39.104 40.971 -1.867 RESID 36 (D): H 8.330 8.330 8.619 -0.289 RESID 37 (F): N 121.883 121.883 119.069 2.814 RESID 37 (F): HA 4.258 4.258 4.382 -0.124 RESID 37 (F): CA 59.698 59.698 60.918 -1.220 RESID 37 (F): CB 40.185 40.185 38.950 1.234 RESID 37 (F): H 7.794 7.794 8.524 -0.730 RESID 38 (V): N 118.525 118.525 119.389 -0.864 RESID 38 (V): HA 3.039 3.039 3.586 -0.547 RESID 38 (V): CA 66.882 66.882 66.212 0.670 RESID 38 (V): CB 30.688 30.688 31.515 -0.827 RESID 38 (V): H 8.262 8.262 8.020 0.242 RESID 39 (K): HA 3.456 3.456 3.980 -0.524 RESID 39 (K): CA 59.054 59.054 58.886 0.168 RESID 39 (K): CB 31.696 31.696 32.123 -0.427 RESID 40 (D): HA 4.445 4.445 4.552 -0.107 RESID 40 (D): CA 56.985 56.985 56.040 0.945 RESID 40 (D): CB 40.692 40.692 41.478 -0.786 RESID 41 (I): N 120.641 120.641 118.879 1.762 RESID 41 (I): HA 4.025 4.025 4.104 -0.079 RESID 41 (I): CA 61.652 61.652 64.946 -3.294 RESID 41 (I): CB 38.064 38.064 38.976 -0.912 RESID 41 (I): H 8.788 8.788 8.239 0.549 RESID 42 (C): N 117.896 117.896 115.342 2.554 RESID 42 (C): CA 56.172 56.172 56.492 -0.320 RESID 42 (C): CB 28.324 28.324 27.999 0.325 RESID 42 (C): H 7.180 7.180 7.747 -0.567 RESID 43 (P): HA 4.315 4.315 4.041 0.274 RESID 43 (P): CA 65.003 65.003 64.475 0.528 RESID 43 (P): CB 30.715 30.715 31.127 -0.412 RESID 44 (W): N 113.823 113.823 115.588 -1.765 RESID 44 (W): HA 4.305 4.305 4.529 -0.224 RESID 44 (W): CA 55.398 55.398 55.970 -0.572 RESID 44 (W): CB 27.811 27.811 28.803 -0.992 RESID 44 (W): H 6.591 6.591 7.533 -0.942 RESID 45 (F): N 123.100 123.100 116.576 6.524 RESID 45 (F): HA 4.001 4.001 5.022 -1.021 RESID 45 (F): CA 62.809 62.809 55.267 7.542 RESID 45 (F): CB 34.935 34.935 37.796 -2.861 RESID 45 (F): H 7.239 7.239 7.876 -0.637 RESID 46 (P): HA 4.012 4.012 4.213 -0.201 RESID 46 (P): CA 64.531 64.531 64.937 -0.406 RESID 46 (P): CB 30.487 30.487 31.609 -1.122 RESID 47 (Q): N 114.502 114.502 116.668 -2.166 RESID 47 (Q): HA 3.937 3.937 4.146 -0.209 RESID 47 (Q): CA 58.404 58.404 57.965 0.439 RESID 47 (Q): CB 28.320 28.320 27.594 0.726 RESID 47 (Q): H 6.518 6.518 8.581 -2.063 RESID 48 (E): N 117.358 117.358 119.222 -1.864 RESID 48 (E): HA 4.038 4.038 4.230 -0.192 RESID 48 (E): CA 58.172 58.172 56.814 1.358 RESID 48 (E): CB 28.954 28.954 30.386 -1.432 RESID 48 (E): H 7.318 7.318 7.887 -0.569 RESID 49 (G): N 105.534 105.534 109.383 -3.849 RESID 49 (G): CA 47.303 47.303 45.948 1.355 RESID 49 (G): H 7.296 7.296 8.004 -0.708 RESID 50 (T): N 114.069 114.069 113.134 0.935 RESID 50 (T): HA 4.234 4.234 4.509 -0.275 RESID 50 (T): CA 61.683 61.683 59.963 1.720 RESID 50 (T): CB 70.718 70.718 70.815 -0.097 RESID 50 (T): H 7.597 7.597 7.522 0.075 RESID 51 (I): HA 4.125 4.125 4.159 -0.034 RESID 51 (I): CA 59.870 59.870 60.887 -1.017 RESID 51 (I): CB 35.288 35.288 38.507 -3.219 RESID 52 (D): N 121.791 121.791 126.431 -4.640 RESID 52 (D): HA 4.623 4.623 4.845 -0.222 RESID 52 (D): CA 51.732 51.732 52.831 -1.099 RESID 52 (D): CB 42.461 42.461 44.006 -1.545 RESID 52 (D): H 7.168 7.168 8.287 -1.119 RESID 53 (I): N 119.537 119.537 119.305 0.232 RESID 53 (I): HA 4.135 4.135 4.371 -0.236 RESID 53 (I): CA 61.796 61.796 62.202 -0.406 RESID 53 (I): CB 37.815 37.815 39.155 -1.340 RESID 53 (I): H 8.336 8.336 8.522 -0.186 RESID 54 (K): N 123.592 123.592 122.005 1.587 RESID 54 (K): HA 4.105 4.105 4.262 -0.157 RESID 54 (K): CA 59.972 59.972 59.984 -0.012 RESID 54 (K): CB 31.748 31.748 31.981 -0.233 RESID 54 (K): H 8.104 8.104 8.425 -0.321 RESID 55 (R): N 120.511 120.511 120.077 0.434 RESID 55 (R): HA 4.301 4.301 4.218 0.083 RESID 55 (R): CA 59.903 59.903 59.958 -0.055 RESID 55 (R): CB 30.056 30.056 29.997 0.059 RESID 55 (R): H 9.196 9.196 8.447 0.749 RESID 56 (W): N 120.681 120.681 120.556 0.125 RESID 56 (W): HA 4.703 4.703 4.457 0.246 RESID 56 (W): CA 59.406 59.406 60.489 -1.083 RESID 56 (W): CB 30.014 30.014 29.021 0.993 RESID 56 (W): H 8.899 8.899 8.252 0.647 RESID 57 (R): N 122.115 122.115 119.697 2.418 RESID 57 (R): HA 4.407 4.407 3.942 0.465 RESID 57 (R): CA 60.027 60.027 58.794 1.233 RESID 57 (R): CB 29.786 29.786 29.740 0.046 RESID 57 (R): H 9.210 9.210 8.488 0.722 RESID 58 (R): N 120.918 120.918 119.699 1.219 RESID 58 (R): CA 59.845 59.845 59.486 0.359 RESID 58 (R): CB 29.729 29.729 30.087 -0.358 RESID 58 (R): H 7.640 7.640 7.762 -0.122 RESID 59 (V): HA 3.764 3.764 3.586 0.178 RESID 59 (V): CA 66.000 66.000 65.339 0.661 RESID 59 (V): CB 30.832 30.832 31.550 -0.718 RESID 59 (V): H 7.916 7.916 7.622 0.294 RESID 60 (G): N 106.856 106.856 106.930 -0.074 RESID 60 (G): CA 46.081 46.081 46.857 -0.776 RESID 60 (G): H 7.623 7.623 8.054 -0.431 RESID 61 (D): N 123.308 123.308 123.414 -0.106 RESID 61 (D): HA 4.225 4.225 4.726 -0.501 RESID 61 (D): CA 56.800 56.800 56.917 -0.117 RESID 61 (D): CB 39.484 39.484 40.854 -1.370 RESID 61 (D): H 8.203 8.203 8.103 0.100 RESID 62 (C): N 120.841 120.841 118.489 2.352 RESID 62 (C): HA 4.238 4.238 3.983 0.255 RESID 62 (C): CA 62.950 62.950 64.198 -1.248 RESID 62 (C): CB 26.503 26.503 26.675 -0.172 RESID 62 (C): H 7.795 7.795 7.547 0.248 RESID 63 (F): N 119.763 119.763 118.267 1.496 RESID 63 (F): HA 4.278 4.278 4.322 -0.044 RESID 63 (F): CA 58.657 58.657 61.193 -2.536 RESID 63 (F): CB 36.990 36.990 37.785 -0.795 RESID 63 (F): H 8.647 8.647 7.586 1.061 RESID 64 (Q): N 118.578 118.578 120.059 -1.481 RESID 64 (Q): HA 4.308 4.308 4.090 0.218 RESID 64 (Q): CA 59.333 59.333 58.931 0.402 RESID 64 (Q): CB 28.579 28.579 28.446 0.133 RESID 64 (Q): H 8.261 8.261 8.388 -0.127 RESID 65 (D): N 119.534 119.534 121.359 -1.825 RESID 65 (D): HA 4.484 4.484 4.371 0.113 RESID 65 (D): CA 57.329 57.329 57.197 0.132 RESID 65 (D): CB 39.671 39.671 40.943 -1.272 RESID 65 (D): H 8.338 8.338 8.526 -0.188 RESID 66 (Y): N 123.600 123.600 121.977 1.623 RESID 66 (Y): HA 4.502 4.502 3.908 0.594 RESID 66 (Y): CA 61.231 61.231 62.038 -0.807 RESID 66 (Y): CB 38.433 38.433 38.538 -0.105 RESID 66 (Y): H 7.804 7.804 8.295 -0.491 RESID 67 (Y): N 122.825 122.825 118.098 4.727 RESID 67 (Y): HA 3.997 3.997 4.248 -0.251 RESID 67 (Y): CA 61.903 61.903 61.648 0.255 RESID 67 (Y): CB 38.946 38.946 38.641 0.305 RESID 67 (Y): H 9.100 9.100 8.386 0.714 RESID 68 (N): N 118.826 118.826 117.247 1.579 RESID 68 (N): HA 4.283 4.283 4.338 -0.055 RESID 68 (N): CA 55.432 55.432 55.874 -0.443 RESID 68 (N): CB 37.876 37.876 37.909 -0.033 RESID 68 (N): H 8.853 8.853 8.594 0.259 RESID 69 (T): N 114.242 114.242 115.238 -0.996 RESID 69 (T): HA 3.837 3.837 4.054 -0.217 RESID 69 (T): CA 65.328 65.328 65.157 0.171 RESID 69 (T): CB 69.249 69.249 68.039 1.210 RESID 69 (T): H 7.847 7.847 8.094 -0.247 RESID 70 (F): N 117.970 117.970 118.645 -0.675 RESID 70 (F): HA 4.564 4.564 4.366 0.198 RESID 70 (F): CA 58.242 58.242 57.906 0.336 RESID 70 (F): CB 41.074 41.074 38.378 2.696 RESID 70 (F): H 8.489 8.489 7.162 1.327 RESID 71 (G): N 109.516 109.516 108.268 1.248 RESID 71 (G): CA 45.032 45.032 44.809 0.223 RESID 71 (G): H 7.968 7.968 7.505 0.463 RESID 72 (P): HA 4.711 4.711 4.408 0.303 RESID 72 (P): CA 63.297 63.297 62.168 1.129 RESID 72 (P): CB 31.744 31.744 31.311 0.433 RESID 73 (E): N 117.720 117.720 126.701 -8.981 RESID 73 (E): HA 3.899 3.899 4.046 -0.147 RESID 73 (E): CA 58.736 58.736 58.663 0.073 RESID 73 (E): CB 28.863 28.863 29.583 -0.720 RESID 73 (E): H 8.586 8.586 8.464 0.122 RESID 74 (K): N 116.974 116.974 118.760 -1.786 RESID 74 (K): HA 4.389 4.389 4.408 -0.019 RESID 74 (K): CA 55.185 55.185 54.740 0.445 RESID 74 (K): CB 34.087 34.087 30.953 3.134 RESID 74 (K): H 7.505 7.505 8.181 -0.676 RESID 75 (V): N 117.309 117.309 123.383 -6.074 RESID 75 (V): HA 4.313 4.313 4.195 0.118 RESID 75 (V): CA 62.045 62.045 61.395 0.650 RESID 75 (V): CB 31.984 31.984 32.319 -0.335 RESID 75 (V): H 7.402 7.402 7.396 0.006 RESID 76 (P): HA 4.562 4.562 4.556 0.006 RESID 76 (P): CA 61.687 61.687 62.998 -1.311 RESID 76 (P): CB 31.731 31.731 32.689 -0.958 RESID 77 (V): N 120.870 120.870 121.035 -0.165 RESID 77 (V): HA 3.828 3.828 4.171 -0.343 RESID 77 (V): CA 65.838 65.838 64.441 1.397 RESID 77 (V): CB 31.387 31.387 32.093 -0.706 RESID 77 (V): H 8.473 8.473 8.859 -0.386 RESID 78 (I): HA 3.852 3.852 3.889 -0.037 RESID 78 (I): CA 61.125 61.125 63.864 -2.739 RESID 78 (I): CB 37.135 37.135 37.153 -0.018 RESID 78 (I): H 8.388 8.388 7.863 0.525 RESID 79 (A): N 123.960 123.960 122.251 1.709 RESID 79 (A): HA 3.890 3.890 4.095 -0.205 RESID 79 (A): CA 54.889 54.889 54.617 0.272 RESID 79 (A): CB 17.623 17.623 18.258 -0.635 RESID 79 (A): H 7.953 7.953 7.970 -0.017 RESID 80 (F): N 114.330 114.330 114.661 -0.331 RESID 80 (F): HA 4.431 4.431 4.596 -0.165 RESID 80 (F): CA 61.312 61.312 59.783 1.529 RESID 80 (F): CB 37.656 37.656 39.175 -1.519 RESID 80 (F): H 7.499 7.499 8.204 -0.705 RESID 81 (S): N 115.971 115.971 113.573 2.398 RESID 81 (S): HA 4.206 4.206 4.552 -0.346 RESID 81 (S): CA 58.432 58.432 59.089 -0.657 RESID 81 (S): CB 63.575 63.575 63.775 -0.200 RESID 81 (S): H 8.225 8.225 7.644 0.581 RESID 82 (Y): N 121.997 121.997 123.860 -1.863 RESID 82 (Y): HA 4.447 4.447 4.242 0.205 RESID 82 (Y): CA 55.885 55.885 60.866 -4.981 RESID 82 (Y): CB 37.838 37.838 38.960 -1.122 RESID 82 (Y): H 8.378 8.378 7.406 0.972 RESID 83 (W): N 120.268 120.268 121.205 -0.937 RESID 83 (W): CA 57.393 57.393 62.353 -4.960 RESID 83 (W): CB 28.894 28.894 29.945 -1.051 RESID 83 (W): H 8.546 8.546 9.450 -0.904 RESID 84 (N): HA 4.220 4.220 4.343 -0.123 RESID 84 (N): CA 56.629 56.629 56.353 0.276 RESID 84 (N): CB 39.065 39.065 38.035 1.030 RESID 85 (L): HA 4.046 4.046 4.391 -0.345 RESID 85 (L): CA 58.142 58.142 57.231 0.910 RESID 85 (L): CB 41.692 41.692 42.102 -0.410 RESID 86 (I): N 117.000 117.000 119.761 -2.761 RESID 86 (I): HA 3.446 3.446 3.326 0.120 RESID 86 (I): CA 61.283 61.283 63.615 -2.332 RESID 86 (I): CB 34.412 34.412 35.640 -1.228 RESID 86 (I): H 7.882 7.882 7.452 0.430 RESID 87 (K): HA 3.226 3.226 3.633 -0.407 RESID 87 (K): CA 59.996 59.996 58.795 1.200 RESID 87 (K): CB 31.050 31.050 31.502 -0.452 RESID 88 (E): N 116.404 116.404 118.149 -1.745 RESID 88 (E): HA 3.847 3.847 4.292 -0.445 RESID 88 (E): CA 58.911 58.911 58.266 0.645 RESID 88 (E): CB 28.969 28.969 29.262 -0.293 RESID 88 (E): H 7.689 7.689 7.516 0.173 RESID 89 (L): N 118.193 118.193 122.067 -3.874 RESID 89 (L): HA 3.889 3.889 4.053 -0.164 RESID 89 (L): CA 57.963 57.963 57.211 0.752 RESID 89 (L): CB 41.300 41.300 41.963 -0.663 RESID 89 (L): H 7.415 7.415 7.795 -0.380 RESID 90 (I): N 115.471 115.471 120.234 -4.763 RESID 90 (I): HA 3.418 3.418 3.583 -0.166 RESID 90 (I): CA 64.908 64.908 64.099 0.809 RESID 90 (I): CB 37.594 37.594 37.552 0.042 RESID 90 (I): H 7.718 7.718 7.425 0.293 RESID 91 (D): HA 3.720 3.720 4.439 -0.719 RESID 91 (D): CA 57.664 57.664 56.958 0.706 RESID 91 (D): CB 40.532 40.532 39.991 0.541 RESID 92 (K): N 119.253 119.253 118.403 0.850 RESID 92 (K): CA 58.897 58.897 55.208 3.689 RESID 92 (K): CB 31.988 31.988 31.781 0.207 RESID 92 (K): H 7.869 7.869 7.656 0.213 RESID 93 (K): HA 4.531 4.531 4.012 0.519 RESID 93 (K): CA 55.258 55.258 59.023 -3.765 RESID 93 (K): CB 32.169 32.169 31.955 0.214 RESID 94 (E): N 116.729 116.729 120.884 -4.155 RESID 94 (E): HA 4.133 4.133 4.053 0.080 RESID 94 (E): CA 59.319 59.319 59.173 0.146 RESID 94 (E): CB 27.375 27.375 29.344 -1.969 RESID 94 (E): H 8.393 8.393 7.786 0.607 RESID 95 (V): N 121.696 121.696 116.956 4.740 RESID 95 (V): HA 4.482 4.482 3.863 0.619 RESID 95 (V): CA 66.721 66.721 63.288 3.433 RESID 95 (V): CB 33.894 33.894 32.505 1.389 RESID 95 (V): H 7.923 7.923 7.719 0.204 RESID 97 (P): HA 4.358 4.358 4.641 -0.283 RESID 97 (P): CA 62.607 62.607 62.452 0.155 RESID 97 (P): CB 31.874 31.874 32.830 -0.955 RESID 98 (Q): N 117.731 117.731 118.707 -0.976 RESID 98 (Q): HA 3.925 3.925 4.115 -0.190 RESID 98 (Q): CA 58.608 58.608 57.950 0.659 RESID 98 (Q): CB 28.521 28.521 28.298 0.223 RESID 98 (Q): H 8.359 8.359 8.494 -0.135 RESID 99 (V): N 121.326 121.326 118.296 3.030 RESID 99 (V): HA 3.420 3.420 3.716 -0.296 RESID 99 (V): CA 66.404 66.404 65.477 0.927 RESID 99 (V): CB 31.619 31.619 31.509 0.110 RESID 99 (V): H 7.901 7.901 8.215 -0.314 RESID 100 (M): N 120.447 120.447 116.210 4.237 RESID 100 (M): HA 3.812 3.812 4.344 -0.532 RESID 100 (M): CA 59.297 59.297 58.020 1.277 RESID 100 (M): CB 32.099 32.099 33.111 -1.012 RESID 100 (M): H 7.509 7.509 7.474 0.035 RESID 101 (A): N 119.458 119.458 122.025 -2.567 RESID 101 (A): HA 4.210 4.210 4.203 0.007 RESID 101 (A): CA 54.752 54.752 54.668 0.084 RESID 101 (A): CB 17.521 17.521 18.337 -0.816 RESID 101 (A): H 7.889 7.889 7.627 0.262 RESID 102 (A): N 119.627 119.627 121.113 -1.486 RESID 102 (A): HA 3.993 3.993 4.117 -0.124 RESID 102 (A): CA 54.888 54.888 54.516 0.372 RESID 102 (A): CB 17.344 17.344 18.330 -0.986 RESID 102 (A): H 7.563 7.563 8.321 -0.758 RESID 103 (V): N 122.690 122.690 117.991 4.699 RESID 103 (V): HA 4.073 4.073 3.990 0.083 RESID 103 (V): CA 61.685 61.685 64.686 -3.001 RESID 103 (V): CB 33.222 33.222 31.946 1.276 RESID 103 (V): H 8.828 8.828 7.720 1.108 RESID 104 (A): N 128.041 128.041 118.849 9.192 RESID 104 (A): HA 4.269 4.269 4.262 0.007 RESID 104 (A): CA 52.141 52.141 53.104 -0.963 RESID 104 (A): CB 18.940 18.940 18.104 0.836 RESID 104 (A): H 8.367 8.367 7.631 0.736 RESID 105 (Q): N 120.265 120.265 118.031 2.234 RESID 105 (Q): CA 56.931 56.931 56.710 0.221 RESID 105 (Q): CB 29.020 29.020 29.961 -0.941 RESID 105 (Q): H 8.356 8.356 7.711 0.645 RESID 106 (T): HA 4.320 4.320 4.128 0.192 RESID 106 (T): CA 61.346 61.346 64.135 -2.789 RESID 106 (T): CB 69.293 69.293 69.080 0.213 RESID 107 (E): N 122.706 122.706 119.213 3.493 RESID 107 (E): HA 4.182 4.182 3.930 0.252 RESID 107 (E): CA 56.576 56.576 57.064 -0.488 RESID 107 (E): CB 29.936 29.936 28.585 1.351 RESID 107 (E): H 8.404 8.404 7.882 0.522 RESID 108 (E): N 122.034 122.034 122.265 -0.231 RESID 108 (E): HA 4.161 4.161 4.282 -0.121 RESID 108 (E): CA 56.649 56.649 56.653 -0.004 RESID 108 (E): CB 29.676 29.676 30.549 -0.873 RESID 108 (E): H 7.341 7.341 8.321 -0.980 RESID 109 (I): N 122.151 122.151 119.149 3.002 RESID 109 (I): HA 4.047 4.047 4.029 0.018 RESID 109 (I): CA 61.565 61.565 63.120 -1.555 RESID 109 (I): CB 38.104 38.104 37.416 0.688 RESID 109 (I): H 8.058 8.058 8.641 -0.583 RESID 110 (L): N 122.427 122.427 122.446 -0.019 RESID 110 (L): HA 4.276 4.276 4.156 0.120 RESID 110 (L): CA 55.151 55.151 56.982 -1.831 RESID 110 (L): CB 32.255 32.255 41.465 -9.210 RESID 110 (L): H 8.194 8.194 7.919 0.275 RESID 111 (K): HA 4.247 4.247 4.155 0.092 RESID 111 (K): CA 56.137 56.137 57.468 -1.331 RESID 111 (K): CB 32.569 32.569 31.944 0.625 RESID 112 (S): N 116.453 116.453 113.448 3.005 RESID 112 (S): HA 4.175 4.175 4.196 -0.021 RESID 112 (S): CA 58.311 58.311 59.208 -0.897 RESID 112 (S): CB 63.441 63.441 62.291 1.150 RESID 112 (S): H 8.204 8.204 8.203 0.001 RESID 113 (N): N 119.747 119.747 116.030 3.717 RESID 113 (N): HA 4.644 4.644 4.425 0.219 RESID 113 (N): CA 53.645 53.645 54.531 -0.886 RESID 113 (N): CB 38.646 38.646 38.123 0.523 RESID 113 (N): H 7.944 7.944 8.587 -0.643 RESID 114 (S): N 115.433 115.433 111.522 3.911 RESID 114 (S): HA 4.336 4.336 4.445 -0.109 RESID 114 (S): CA 58.711 58.711 57.535 1.176 RESID 114 (S): CB 63.308 63.308 63.822 -0.514 RESID 114 (S): H 7.962 7.962 7.945 0.017 RESID 115 (Q): N 121.682 121.682 119.614 2.068 RESID 115 (Q): HA 4.274 4.274 3.906 0.368 RESID 115 (Q): CA 56.193 56.193 58.664 -2.471 RESID 115 (Q): CB 28.807 28.807 27.870 0.937 RESID 115 (Q): H 8.207 8.207 8.664 -0.457 RESID 116 (T): N 114.715 114.715 107.219 7.496 RESID 116 (T): HA 4.225 4.225 4.513 -0.288 RESID 116 (T): CA 62.109 62.109 59.083 3.026 RESID 116 (T): CB 69.336 69.336 71.416 -2.080 RESID 116 (T): H 8.062 8.062 7.535 0.527 RESID 117 (D): N 122.602 122.602 121.057 1.545 RESID 117 (D): HA 4.568 4.568 4.366 0.202 RESID 117 (D): CA 54.204 54.204 55.994 -1.790 RESID 117 (D): CB 40.665 40.665 40.054 0.611 RESID 117 (D): H 8.065 8.065 8.637 -0.572 RESID 118 (L): N 122.140 122.140 120.463 1.677 RESID 118 (L): HA 4.155 4.155 4.369 -0.214 RESID 118 (L): CA 55.423 55.423 53.775 1.648 RESID 118 (L): CB 41.873 41.873 41.229 0.644 RESID 118 (L): H 8.085 8.085 7.395 0.690 RESID 119 (E): N 119.672 119.672 117.615 2.057 RESID 119 (E): HA 4.068 4.068 3.975 0.093 RESID 119 (E): CA 56.565 56.565 57.113 -0.548 RESID 119 (E): CB 29.572 29.572 27.345 2.227 RESID 119 (E): H 8.143 8.143 7.702 0.441 RESID 120 (H): N 118.301 118.301 117.724 0.577 RESID 120 (H): CA 55.883 55.883 56.819 -0.936 RESID 120 (H): CB 29.270 29.270 29.072 0.198 RESID 120 (H): H 8.107 8.107 8.280 -0.173 RESID 121 (H): HA 4.008 4.008 4.838 -0.830 RESID 121 (H): CA 55.166 55.166 56.016 -0.850 RESID 121 (H): CB 28.759 28.759 31.439 -2.680 RESID 122 (H): N 122.407 122.407 118.039 4.368 RESID 122 (H): HA 4.218 4.218 4.671 -0.453 RESID 122 (H): CA 56.081 56.081 53.585 2.496 RESID 122 (H): CB 29.371 29.371 33.188 -3.817 RESID 122 (H): H 8.489 8.489 7.586 0.903 RESID 123 (H): N 122.868 122.868 116.715 6.153 RESID 123 (H): HA 4.387 4.387 4.215 0.172 RESID 123 (H): CA 56.310 56.310 56.902 -0.592 RESID 123 (H): CB 29.502 29.502 29.395 0.107 RESID 123 (H): H 8.596 8.596 8.039 0.557 RESID 124 (H): N 123.734 123.734 119.961 3.773 RESID 124 (H): HA 4.557 4.557 4.834 -0.277 RESID 124 (H): CA 55.385 55.385 54.115 1.270 RESID 124 (H): CB 29.358 29.358 28.612 0.746 RESID 124 (H): H 8.255 8.255 8.178 0.077 N HA C CA CB H RESID 4 (E): -0.158 0.497 ----- -0.262 -0.372 -1.396 RESID 5 (L): -7.538 -0.411 ----- -0.393 -1.205 0.637 RESID 6 (S): -3.631 -0.033 ----- -1.522 0.869 0.068 RESID 7 (Q): -4.889 -0.202 ----- 0.435 0.434 0.776 RESID 8 (H): ----- -0.556 ----- -1.586 -1.194 ----- RESID 9 (E): 0.845 -0.429 ----- 1.701 -0.165 -0.810 RESID 10 (R): -1.593 0.081 ----- -1.361 -1.040 0.841 RESID 11 (Y): 1.859 -0.070 ----- -0.737 -0.207 -0.993 RESID 12 (V): -0.211 -0.526 ----- 0.561 -0.657 0.651 RESID 13 (E): -0.059 0.142 ----- 0.071 -0.083 0.298 RESID 14 (Q): -0.266 -0.436 ----- 1.243 1.286 -0.660 RESID 15 (L): 2.163 -0.275 ----- 1.540 -0.418 -0.123 RESID 16 (K): ----- -0.173 ----- -0.137 -0.174 ----- RESID 17 (Q): -0.960 -0.175 ----- -0.282 -0.677 0.016 RESID 18 (A): -2.688 -0.353 ----- -0.047 -1.270 0.352 RESID 19 (L): -0.780 -0.329 ----- 0.786 -0.897 -0.116 RESID 20 (K): -4.098 -0.096 ----- 0.047 -1.898 0.238 RESID 21 (T): 4.271 -0.114 ----- -0.003 0.433 -0.493 RESID 22 (R): -0.910 -0.127 ----- -1.661 -1.721 -0.268 RESID 23 (G): 0.693 ----- ----- 0.896 ----- 0.287 RESID 24 (V): -6.743 0.131 ----- -1.551 1.212 -0.062 RESID 25 (K): 0.352 0.244 ----- -1.200 -0.893 0.301 RESID 26 (V): 0.281 -0.187 ----- -0.636 0.223 -0.968 RESID 27 (K): -0.780 -0.070 ----- 0.136 -2.857 0.457 RESID 28 (Y): ----- -0.410 ----- -2.503 2.117 ----- RESID 29 (A): -7.185 -0.447 ----- -0.134 -0.872 -0.329 RESID 30 (D): 0.536 -0.143 ----- -0.252 0.420 -1.868 RESID 31 (L): 2.182 -0.803 ----- -0.043 -1.695 0.129 RESID 32 (L): 3.495 -0.555 ----- -0.688 -1.379 0.977 RESID 33 (K): -1.675 0.177 ----- -0.249 0.091 -0.186 RESID 34 (F): -3.798 ----- ----- -4.973 2.187 -0.771 RESID 35 (F): ----- -0.333 ----- -0.203 -2.281 ----- RESID 36 (D): -0.018 -0.421 ----- -0.943 -1.867 -0.289 RESID 37 (F): 2.814 -0.124 ----- -1.220 1.234 -0.730 RESID 38 (V): -0.864 -0.547 ----- 0.670 -0.827 0.242 RESID 39 (K): ----- -0.524 ----- 0.168 -0.427 ----- RESID 40 (D): ----- -0.107 ----- 0.945 -0.786 ----- RESID 41 (I): 1.762 -0.079 ----- -3.294 -0.912 0.549 RESID 42 (C): 2.554 ----- ----- -0.320 0.325 -0.567 RESID 43 (P): ----- 0.274 ----- 0.528 -0.412 ----- RESID 44 (W): -1.765 -0.224 ----- -0.572 -0.992 -0.942 RESID 45 (F): 6.524 -1.021 ----- 7.542 -2.861 -0.637 RESID 46 (P): ----- -0.201 ----- -0.406 -1.122 ----- RESID 47 (Q): -2.166 -0.209 ----- 0.439 0.726 -2.063 RESID 48 (E): -1.864 -0.192 ----- 1.358 -1.432 -0.569 RESID 49 (G): -3.849 ----- ----- 1.355 ----- -0.708 RESID 50 (T): 0.935 -0.275 ----- 1.720 -0.097 0.075 RESID 51 (I): ----- -0.034 ----- -1.017 -3.219 ----- RESID 52 (D): -4.640 -0.222 ----- -1.099 -1.545 -1.119 RESID 53 (I): 0.232 -0.236 ----- -0.406 -1.340 -0.186 RESID 54 (K): 1.587 -0.157 ----- -0.012 -0.233 -0.321 RESID 55 (R): 0.434 0.083 ----- -0.055 0.059 0.749 RESID 56 (W): 0.125 0.246 ----- -1.083 0.993 0.647 RESID 57 (R): 2.418 0.465 ----- 1.233 0.046 0.722 RESID 58 (R): 1.219 ----- ----- 0.359 -0.358 -0.122 RESID 59 (V): ----- 0.178 ----- 0.661 -0.718 0.294 RESID 60 (G): -0.074 ----- ----- -0.776 ----- -0.431 RESID 61 (D): -0.106 -0.501 ----- -0.117 -1.370 0.100 RESID 62 (C): 2.352 0.255 ----- -1.248 -0.172 0.248 RESID 63 (F): 1.496 -0.044 ----- -2.536 -0.795 1.061 RESID 64 (Q): -1.481 0.218 ----- 0.402 0.133 -0.127 RESID 65 (D): -1.825 0.113 ----- 0.132 -1.272 -0.188 RESID 66 (Y): 1.623 0.594 ----- -0.807 -0.105 -0.491 RESID 67 (Y): 4.727 -0.251 ----- 0.255 0.305 0.714 RESID 68 (N): 1.579 -0.055 ----- -0.443 -0.033 0.259 RESID 69 (T): -0.996 -0.217 ----- 0.171 1.210 -0.247 RESID 70 (F): -0.675 0.198 ----- 0.336 2.696 1.327 RESID 71 (G): 1.248 ----- ----- 0.223 ----- 0.463 RESID 72 (P): ----- 0.303 ----- 1.129 0.433 ----- RESID 73 (E): -8.981 -0.147 ----- 0.073 -0.720 0.122 RESID 74 (K): -1.786 -0.019 ----- 0.445 3.134 -0.676 RESID 75 (V): -6.074 0.118 ----- 0.650 -0.335 0.006 RESID 76 (P): ----- 0.006 ----- -1.311 -0.958 ----- RESID 77 (V): -0.165 -0.343 ----- 1.397 -0.706 -0.386 RESID 78 (I): ----- -0.037 ----- -2.739 -0.018 0.525 RESID 79 (A): 1.709 -0.205 ----- 0.272 -0.635 -0.017 RESID 80 (F): -0.331 -0.165 ----- 1.529 -1.519 -0.705 RESID 81 (S): 2.398 -0.346 ----- -0.657 -0.200 0.581 RESID 82 (Y): -1.863 0.205 ----- -4.981 -1.122 0.972 RESID 83 (W): -0.937 ----- ----- -4.960 -1.051 -0.904 RESID 84 (N): ----- -0.123 ----- 0.276 1.030 ----- RESID 85 (L): ----- -0.345 ----- 0.910 -0.410 ----- RESID 86 (I): -2.761 0.120 ----- -2.332 -1.228 0.430 RESID 87 (K): ----- -0.407 ----- 1.200 -0.452 ----- RESID 88 (E): -1.745 -0.445 ----- 0.645 -0.293 0.173 RESID 89 (L): -3.874 -0.164 ----- 0.752 -0.663 -0.380 RESID 90 (I): -4.763 -0.166 ----- 0.809 0.042 0.293 RESID 91 (D): ----- -0.719 ----- 0.706 0.541 ----- RESID 92 (K): 0.850 ----- ----- 3.689 0.207 0.213 RESID 93 (K): ----- 0.519 ----- -3.765 0.214 ----- RESID 94 (E): -4.155 0.080 ----- 0.146 -1.969 0.607 RESID 95 (V): 4.740 0.619 ----- 3.433 1.389 0.204 RESID 97 (P): ----- -0.283 ----- 0.155 -0.955 ----- RESID 98 (Q): -0.976 -0.190 ----- 0.659 0.223 -0.135 RESID 99 (V): 3.030 -0.296 ----- 0.927 0.110 -0.314 RESID 100 (M): 4.237 -0.532 ----- 1.277 -1.012 0.035 RESID 101 (A): -2.567 0.007 ----- 0.084 -0.816 0.262 RESID 102 (A): -1.486 -0.124 ----- 0.372 -0.986 -0.758 RESID 103 (V): 4.699 0.083 ----- -3.001 1.276 1.108 RESID 104 (A): 9.192 0.007 ----- -0.963 0.836 0.736 RESID 105 (Q): 2.234 ----- ----- 0.221 -0.941 0.645 RESID 106 (T): ----- 0.192 ----- -2.789 0.213 ----- RESID 107 (E): 3.493 0.252 ----- -0.488 1.351 0.522 RESID 108 (E): -0.231 -0.121 ----- -0.004 -0.873 -0.980 RESID 109 (I): 3.002 0.018 ----- -1.555 0.688 -0.583 RESID 110 (L): -0.019 0.120 ----- -1.831 -9.210 0.275 RESID 111 (K): ----- 0.092 ----- -1.331 0.625 ----- RESID 112 (S): 3.005 -0.021 ----- -0.897 1.150 0.001 RESID 113 (N): 3.717 0.219 ----- -0.886 0.523 -0.643 RESID 114 (S): 3.911 -0.109 ----- 1.176 -0.514 0.017 RESID 115 (Q): 2.068 0.368 ----- -2.471 0.937 -0.457 RESID 116 (T): 7.496 -0.288 ----- 3.026 -2.080 0.527 RESID 117 (D): 1.545 0.202 ----- -1.790 0.611 -0.572 RESID 118 (L): 1.677 -0.214 ----- 1.648 0.644 0.690 RESID 119 (E): 2.057 0.093 ----- -0.548 2.227 0.441 RESID 120 (H): 0.577 ----- ----- -0.936 0.198 -0.173 RESID 121 (H): ----- -0.830 ----- -0.850 -2.680 ----- RESID 122 (H): 4.368 -0.453 ----- 2.496 -3.817 0.903 RESID 123 (H): 6.153 0.172 ----- -0.592 0.107 0.557 RESID 124 (H): 3.773 -0.277 ----- 1.270 0.746 0.077 DATA CS_STAT_INFO N RMS: 3.213 ppm Count: 99 Average Difference: -0.214 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 114 Average Difference: 0.110 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.651 ppm Count: 121 Average Difference: 0.162 +/- 1.650 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 117 Average Difference: 0.384 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 101 Average Difference: 0.014 +/- 0.638 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.607 1.753 RESID 3 (Q): HA 3.888 3.888 4.407 -0.519 RESID 3 (Q): CA 58.742 58.742 56.635 2.107 RESID 3 (Q): CB 28.383 28.383 29.275 -0.892 RESID 3 (Q): H 9.398 9.398 8.221 1.177 RESID 4 (E): N 119.689 119.689 120.863 -1.174 RESID 4 (E): HA 4.674 4.674 4.152 0.522 RESID 4 (E): CA 57.807 57.807 58.196 -0.389 RESID 4 (E): CB 28.700 28.700 29.084 -0.384 RESID 4 (E): H 7.464 7.464 8.841 -1.377 RESID 5 (L): N 114.872 114.872 122.175 -7.303 RESID 5 (L): HA 3.701 3.701 4.129 -0.428 RESID 5 (L): CA 57.738 57.738 57.745 -0.007 RESID 5 (L): CB 40.815 40.815 41.855 -1.040 RESID 5 (L): H 8.206 8.206 8.233 -0.027 RESID 6 (S): N 109.762 109.762 113.060 -3.298 RESID 6 (S): HA 4.092 4.092 4.042 0.050 RESID 6 (S): CA 60.415 60.415 61.881 -1.466 RESID 6 (S): CB 63.391 63.391 62.501 0.890 RESID 6 (S): H 8.253 8.253 8.289 -0.036 RESID 7 (Q): N 117.498 117.498 122.453 -4.955 RESID 7 (Q): HA 3.955 3.955 4.122 -0.167 RESID 7 (Q): CA 58.425 58.425 58.619 -0.194 RESID 7 (Q): CB 28.739 28.739 28.508 0.231 RESID 7 (Q): H 8.673 8.673 7.812 0.861 RESID 8 (H): HA 3.797 3.797 4.207 -0.410 RESID 8 (H): CA 59.055 59.055 59.660 -0.605 RESID 8 (H): CB 29.109 29.109 29.534 -0.425 RESID 9 (E): N 120.354 120.354 119.457 0.897 RESID 9 (E): HA 3.959 3.959 3.421 0.538 RESID 9 (E): CA 60.258 60.258 58.969 1.289 RESID 9 (E): CB 29.227 29.227 29.440 -0.213 RESID 9 (E): H 7.690 7.690 8.152 -0.462 RESID 10 (R): N 118.753 118.753 119.712 -0.959 RESID 10 (R): HA 4.099 4.099 3.978 0.121 RESID 10 (R): CA 58.221 58.221 59.354 -1.133 RESID 10 (R): CB 29.095 29.095 30.181 -1.086 RESID 10 (R): H 8.928 8.928 7.733 1.195 RESID 11 (Y): N 121.288 121.288 119.736 1.552 RESID 11 (Y): HA 4.189 4.189 4.216 -0.027 RESID 11 (Y): CA 61.236 61.236 62.371 -1.135 RESID 11 (Y): CB 37.861 37.861 38.424 -0.563 RESID 11 (Y): H 7.562 7.562 8.834 -1.272 RESID 12 (V): N 119.304 119.304 119.331 -0.027 RESID 12 (V): HA 3.083 3.083 3.565 -0.482 RESID 12 (V): CA 66.835 66.835 66.537 0.298 RESID 12 (V): CB 31.099 31.099 31.634 -0.535 RESID 12 (V): H 8.075 8.075 7.885 0.190 RESID 13 (E): N 119.685 119.685 120.227 -0.542 RESID 13 (E): HA 4.155 4.155 3.990 0.165 RESID 13 (E): CA 59.425 59.425 58.951 0.474 RESID 13 (E): CB 29.188 29.188 29.111 0.076 RESID 13 (E): H 8.278 8.278 7.620 0.658 RESID 14 (Q): N 119.682 119.682 120.012 -0.330 RESID 14 (Q): HA 3.656 3.656 3.929 -0.273 RESID 14 (Q): CA 59.969 59.969 59.098 0.871 RESID 14 (Q): CB 29.673 29.673 28.570 1.103 RESID 14 (Q): H 7.653 7.653 8.248 -0.595 RESID 15 (L): N 121.000 121.000 119.591 1.409 RESID 15 (L): HA 3.921 3.921 4.045 -0.124 RESID 15 (L): CA 58.455 58.455 57.449 1.006 RESID 15 (L): CB 40.760 40.760 41.222 -0.463 RESID 15 (L): H 8.402 8.402 8.540 -0.138 RESID 16 (K): HA 3.696 3.696 3.865 -0.169 RESID 16 (K): CA 60.258 60.258 60.248 0.010 RESID 16 (K): CB 32.135 32.135 32.228 -0.093 RESID 17 (Q): N 117.558 117.558 118.744 -1.186 RESID 17 (Q): HA 3.887 3.887 3.956 -0.069 RESID 17 (Q): CA 58.442 58.442 59.001 -0.559 RESID 17 (Q): CB 28.045 28.045 28.644 -0.599 RESID 17 (Q): H 7.849 7.849 8.328 -0.479 RESID 18 (A): N 120.288 120.288 123.083 -2.795 RESID 18 (A): HA 3.788 3.788 4.112 -0.324 RESID 18 (A): CA 54.893 54.893 54.926 -0.033 RESID 18 (A): CB 17.396 17.396 18.592 -1.196 RESID 18 (A): H 8.504 8.504 8.323 0.181 RESID 19 (L): N 116.974 116.974 118.000 -1.026 RESID 19 (L): HA 3.759 3.759 4.010 -0.251 RESID 19 (L): CA 57.552 57.552 57.125 0.427 RESID 19 (L): CB 40.693 40.693 41.662 -0.969 RESID 19 (L): H 8.143 8.143 8.447 -0.304 RESID 20 (K): N 117.776 117.776 120.749 -2.973 RESID 20 (K): HA 3.955 3.955 4.016 -0.061 RESID 20 (K): CA 59.544 59.544 59.725 -0.181 RESID 20 (K): CB 30.486 30.486 32.422 -1.935 RESID 20 (K): H 8.340 8.340 8.254 0.086 RESID 21 (T): N 116.373 116.373 111.168 5.205 RESID 21 (T): HA 4.107 4.107 4.224 -0.117 RESID 21 (T): CA 64.611 64.611 64.442 0.169 RESID 21 (T): CB 68.811 68.811 68.444 0.367 RESID 21 (T): H 7.302 7.302 7.921 -0.619 RESID 22 (R): N 118.647 118.647 119.940 -1.293 RESID 22 (R): HA 4.362 4.362 4.479 -0.117 RESID 22 (R): CA 54.065 54.065 55.582 -1.517 RESID 22 (R): CB 29.528 29.528 31.093 -1.565 RESID 22 (R): H 7.290 7.290 7.505 -0.215 RESID 23 (G): N 108.637 108.637 107.422 1.215 RESID 23 (G): CA 46.112 46.112 45.764 0.347 RESID 23 (G): H 7.881 7.881 7.574 0.307 RESID 24 (V): N 117.390 117.390 119.851 -2.461 RESID 24 (V): HA 4.014 4.014 3.914 0.100 RESID 24 (V): CA 61.668 61.668 63.659 -1.991 RESID 24 (V): CB 32.372 32.372 31.138 1.234 RESID 24 (V): H 7.333 7.333 7.739 -0.406 RESID 25 (K): N 127.322 127.322 115.491 11.831 RESID 25 (K): HA 4.332 4.332 3.855 0.477 RESID 25 (K): CA 55.762 55.762 57.414 -1.652 RESID 25 (K): CB 31.761 31.761 31.593 0.168 RESID 25 (K): H 8.722 8.722 7.752 0.970 RESID 26 (V): N 120.568 120.568 120.291 0.277 RESID 26 (V): HA 4.078 4.078 4.254 -0.176 RESID 26 (V): CA 60.665 60.665 60.810 -0.145 RESID 26 (V): CB 33.647 33.647 32.699 0.948 RESID 26 (V): H 7.119 7.119 8.273 -1.154 RESID 27 (K): N 125.675 125.675 124.233 1.442 RESID 27 (K): HA 4.326 4.326 4.366 -0.040 RESID 27 (K): CA 55.411 55.411 54.522 0.889 RESID 27 (K): CB 31.959 31.959 34.939 -2.980 RESID 27 (K): H 8.570 8.570 8.007 0.563 RESID 28 (Y): HA 4.017 4.017 4.548 -0.531 RESID 28 (Y): CA 56.412 56.412 58.759 -2.347 RESID 28 (Y): CB 40.840 40.840 38.766 2.074 RESID 29 (A): N 120.743 120.743 128.818 -8.075 RESID 29 (A): HA 3.668 3.668 4.236 -0.568 RESID 29 (A): CA 54.678 54.678 55.133 -0.455 RESID 29 (A): CB 18.000 18.000 19.240 -1.240 RESID 29 (A): H 8.323 8.323 8.765 -0.442 RESID 30 (D): N 117.202 117.202 117.613 -0.411 RESID 30 (D): HA 4.281 4.281 4.330 -0.049 RESID 30 (D): CA 56.553 56.553 56.131 0.422 RESID 30 (D): CB 39.807 39.807 40.067 -0.260 RESID 30 (D): H 6.872 6.872 8.515 -1.643 RESID 31 (L): N 122.273 122.273 119.383 2.890 RESID 31 (L): HA 3.546 3.546 4.466 -0.920 RESID 31 (L): CA 56.725 56.725 57.194 -0.469 RESID 31 (L): CB 40.658 40.658 42.281 -1.623 RESID 31 (L): H 7.433 7.433 7.678 -0.245 RESID 32 (L): N 123.376 123.376 120.177 3.199 RESID 32 (L): HA 3.615 3.615 4.219 -0.604 RESID 32 (L): CA 58.096 58.096 58.151 -0.056 RESID 32 (L): CB 40.542 40.542 41.765 -1.223 RESID 32 (L): H 8.727 8.727 7.717 1.010 RESID 33 (K): N 118.078 118.078 119.868 -1.790 RESID 33 (K): HA 4.213 4.213 4.342 -0.129 RESID 33 (K): CA 59.098 59.098 59.314 -0.216 RESID 33 (K): CB 31.890 31.890 31.855 0.035 RESID 33 (K): H 7.149 7.149 7.420 -0.271 RESID 34 (F): N 117.398 117.398 121.458 -4.060 RESID 34 (F): CA 56.695 56.695 60.482 -3.787 RESID 34 (F): CB 41.219 41.219 38.843 2.376 RESID 34 (F): H 7.633 7.633 8.547 -0.914 RESID 35 (F): HA 3.793 3.793 3.825 -0.032 RESID 35 (F): CA 61.592 61.592 61.860 -0.268 RESID 35 (F): CB 37.014 37.014 39.172 -2.158 RESID 36 (D): N 120.136 120.136 119.925 0.211 RESID 36 (D): HA 4.096 4.096 4.343 -0.247 RESID 36 (D): CA 56.941 56.941 57.657 -0.716 RESID 36 (D): CB 39.104 39.104 40.511 -1.407 RESID 36 (D): H 8.330 8.330 8.648 -0.318 RESID 37 (F): N 121.883 121.883 120.673 1.210 RESID 37 (F): HA 4.258 4.258 4.275 -0.017 RESID 37 (F): CA 59.698 59.698 61.080 -1.382 RESID 37 (F): CB 40.185 40.185 39.133 1.052 RESID 37 (F): H 7.794 7.794 8.424 -0.630 RESID 38 (V): N 118.525 118.525 119.086 -0.561 RESID 38 (V): HA 3.039 3.039 3.272 -0.233 RESID 38 (V): CA 66.882 66.882 66.249 0.633 RESID 38 (V): CB 30.688 30.688 31.031 -0.343 RESID 38 (V): H 8.262 8.262 8.052 0.210 RESID 39 (K): HA 3.456 3.456 3.710 -0.254 RESID 39 (K): CA 59.054 59.054 59.139 -0.085 RESID 39 (K): CB 31.696 31.696 31.726 -0.030 RESID 40 (D): HA 4.445 4.445 4.401 0.044 RESID 40 (D): CA 56.985 56.985 56.493 0.492 RESID 40 (D): CB 40.692 40.692 41.544 -0.852 RESID 41 (I): N 120.641 120.641 112.650 7.991 RESID 41 (I): HA 4.025 4.025 4.130 -0.105 RESID 41 (I): CA 61.652 61.652 62.809 -1.157 RESID 41 (I): CB 38.064 38.064 38.488 -0.424 RESID 41 (I): H 8.788 8.788 7.515 1.273 RESID 42 (C): N 117.896 117.896 118.295 -0.399 RESID 42 (C): CA 56.172 56.172 56.168 0.004 RESID 42 (C): CB 28.324 28.324 27.337 0.987 RESID 42 (C): H 7.180 7.180 7.392 -0.212 RESID 43 (P): HA 4.315 4.315 3.883 0.432 RESID 43 (P): CA 65.003 65.003 64.537 0.466 RESID 43 (P): CB 30.715 30.715 30.962 -0.247 RESID 44 (W): N 113.823 113.823 117.657 -3.834 RESID 44 (W): HA 4.305 4.305 4.664 -0.359 RESID 44 (W): CA 55.398 55.398 56.935 -1.537 RESID 44 (W): CB 27.811 27.811 29.897 -2.086 RESID 44 (W): H 6.591 6.591 7.671 -1.080 RESID 45 (F): N 123.100 123.100 113.940 9.160 RESID 45 (F): HA 4.001 4.001 4.981 -0.980 RESID 45 (F): CA 62.809 62.809 54.260 8.549 RESID 45 (F): CB 34.935 34.935 37.529 -2.595 RESID 45 (F): H 7.239 7.239 7.831 -0.592 RESID 46 (P): HA 4.012 4.012 4.087 -0.075 RESID 46 (P): CA 64.531 64.531 64.032 0.499 RESID 46 (P): CB 30.487 30.487 31.883 -1.396 RESID 47 (Q): N 114.502 114.502 119.610 -5.108 RESID 47 (Q): HA 3.937 3.937 4.030 -0.093 RESID 47 (Q): CA 58.404 58.404 58.413 -0.009 RESID 47 (Q): CB 28.320 28.320 27.190 1.130 RESID 47 (Q): H 6.518 6.518 8.463 -1.945 RESID 48 (E): N 117.358 117.358 117.790 -0.432 RESID 48 (E): HA 4.038 4.038 4.117 -0.079 RESID 48 (E): CA 58.172 58.172 56.571 1.601 RESID 48 (E): CB 28.954 28.954 30.011 -1.057 RESID 48 (E): H 7.318 7.318 7.803 -0.485 RESID 49 (G): N 105.534 105.534 108.116 -2.582 RESID 49 (G): CA 47.303 47.303 45.796 1.507 RESID 49 (G): H 7.296 7.296 7.502 -0.206 RESID 50 (T): N 114.069 114.069 113.689 0.380 RESID 50 (T): HA 4.234 4.234 4.434 -0.200 RESID 50 (T): CA 61.683 61.683 61.045 0.638 RESID 50 (T): CB 70.718 70.718 70.192 0.526 RESID 50 (T): H 7.597 7.597 7.662 -0.065 RESID 51 (I): HA 4.125 4.125 4.039 0.086 RESID 51 (I): CA 59.870 59.870 62.481 -2.611 RESID 51 (I): CB 35.288 35.288 38.895 -3.607 RESID 52 (D): N 121.791 121.791 123.568 -1.777 RESID 52 (D): HA 4.623 4.623 4.730 -0.107 RESID 52 (D): CA 51.732 51.732 52.905 -1.173 RESID 52 (D): CB 42.461 42.461 43.659 -1.198 RESID 52 (D): H 7.168 7.168 8.027 -0.859 RESID 53 (I): N 119.537 119.537 118.232 1.305 RESID 53 (I): HA 4.135 4.135 4.417 -0.282 RESID 53 (I): CA 61.796 61.796 61.551 0.245 RESID 53 (I): CB 37.815 37.815 39.913 -2.098 RESID 53 (I): H 8.336 8.336 8.492 -0.156 RESID 54 (K): N 123.592 123.592 121.680 1.912 RESID 54 (K): HA 4.105 4.105 4.240 -0.135 RESID 54 (K): CA 59.972 59.972 59.894 0.078 RESID 54 (K): CB 31.748 31.748 32.312 -0.564 RESID 54 (K): H 8.104 8.104 8.194 -0.090 RESID 55 (R): N 120.511 120.511 119.738 0.773 RESID 55 (R): HA 4.301 4.301 4.106 0.195 RESID 55 (R): CA 59.903 59.903 59.327 0.576 RESID 55 (R): CB 30.056 30.056 30.437 -0.381 RESID 55 (R): H 9.196 9.196 8.995 0.201 RESID 56 (W): N 120.681 120.681 121.874 -1.193 RESID 56 (W): HA 4.703 4.703 4.282 0.421 RESID 56 (W): CA 59.406 59.406 61.080 -1.674 RESID 56 (W): CB 30.014 30.014 29.199 0.815 RESID 56 (W): H 8.899 8.899 8.970 -0.071 RESID 57 (R): N 122.115 122.115 118.649 3.466 RESID 57 (R): HA 4.407 4.407 3.658 0.749 RESID 57 (R): CA 60.027 60.027 59.263 0.764 RESID 57 (R): CB 29.786 29.786 29.946 -0.160 RESID 57 (R): H 9.210 9.210 8.167 1.043 RESID 58 (R): N 120.918 120.918 118.843 2.075 RESID 58 (R): CA 59.845 59.845 59.725 0.120 RESID 58 (R): CB 29.729 29.729 30.215 -0.486 RESID 58 (R): H 7.640 7.640 7.690 -0.050 RESID 59 (V): HA 3.764 3.764 3.877 -0.113 RESID 59 (V): CA 66.000 66.000 65.175 0.825 RESID 59 (V): CB 30.832 30.832 30.986 -0.154 RESID 59 (V): H 7.916 7.916 7.712 0.204 RESID 60 (G): N 106.856 106.856 107.643 -0.787 RESID 60 (G): CA 46.081 46.081 47.162 -1.081 RESID 60 (G): H 7.623 7.623 8.237 -0.614 RESID 61 (D): N 123.308 123.308 122.308 1.000 RESID 61 (D): HA 4.225 4.225 4.518 -0.293 RESID 61 (D): CA 56.800 56.800 56.911 -0.111 RESID 61 (D): CB 39.484 39.484 40.669 -1.185 RESID 61 (D): H 8.203 8.203 7.874 0.329 RESID 62 (C): N 120.841 120.841 118.561 2.280 RESID 62 (C): HA 4.238 4.238 4.117 0.121 RESID 62 (C): CA 62.950 62.950 64.236 -1.286 RESID 62 (C): CB 26.503 26.503 27.029 -0.526 RESID 62 (C): H 7.795 7.795 7.601 0.194 RESID 63 (F): N 119.763 119.763 120.673 -0.910 RESID 63 (F): HA 4.278 4.278 4.270 0.008 RESID 63 (F): CA 58.657 58.657 61.756 -3.099 RESID 63 (F): CB 36.990 36.990 39.377 -2.387 RESID 63 (F): H 8.647 8.647 8.056 0.591 RESID 64 (Q): N 118.578 118.578 119.222 -0.644 RESID 64 (Q): HA 4.308 4.308 3.999 0.309 RESID 64 (Q): CA 59.333 59.333 58.875 0.458 RESID 64 (Q): CB 28.579 28.579 28.392 0.187 RESID 64 (Q): H 8.261 8.261 8.514 -0.253 RESID 65 (D): N 119.534 119.534 121.683 -2.149 RESID 65 (D): HA 4.484 4.484 4.371 0.113 RESID 65 (D): CA 57.329 57.329 57.016 0.313 RESID 65 (D): CB 39.671 39.671 40.964 -1.293 RESID 65 (D): H 8.338 8.338 8.378 -0.040 RESID 66 (Y): N 123.600 123.600 122.134 1.466 RESID 66 (Y): HA 4.502 4.502 3.991 0.511 RESID 66 (Y): CA 61.231 61.231 61.792 -0.562 RESID 66 (Y): CB 38.433 38.433 38.173 0.260 RESID 66 (Y): H 7.804 7.804 8.292 -0.488 RESID 67 (Y): N 122.825 122.825 118.085 4.740 RESID 67 (Y): HA 3.997 3.997 3.492 0.505 RESID 67 (Y): CA 61.903 61.903 61.406 0.497 RESID 67 (Y): CB 38.946 38.946 38.236 0.710 RESID 67 (Y): H 9.100 9.100 8.110 0.990 RESID 68 (N): N 118.826 118.826 117.383 1.443 RESID 68 (N): HA 4.283 4.283 4.363 -0.080 RESID 68 (N): CA 55.432 55.432 56.018 -0.586 RESID 68 (N): CB 37.876 37.876 38.497 -0.621 RESID 68 (N): H 8.853 8.853 8.462 0.391 RESID 69 (T): N 114.242 114.242 115.420 -1.178 RESID 69 (T): HA 3.837 3.837 4.101 -0.264 RESID 69 (T): CA 65.328 65.328 65.201 0.127 RESID 69 (T): CB 69.249 69.249 68.716 0.533 RESID 69 (T): H 7.847 7.847 8.142 -0.295 RESID 70 (F): N 117.970 117.970 120.300 -2.330 RESID 70 (F): HA 4.564 4.564 4.220 0.344 RESID 70 (F): CA 58.242 58.242 58.514 -0.272 RESID 70 (F): CB 41.074 41.074 38.900 2.174 RESID 70 (F): H 8.489 8.489 7.305 1.184 RESID 71 (G): N 109.516 109.516 108.547 0.969 RESID 71 (G): CA 45.032 45.032 44.861 0.171 RESID 71 (G): H 7.968 7.968 7.403 0.565 RESID 72 (P): HA 4.711 4.711 4.431 0.280 RESID 72 (P): CA 63.297 63.297 62.045 1.252 RESID 72 (P): CB 31.744 31.744 30.898 0.846 RESID 73 (E): N 117.720 117.720 126.332 -8.612 RESID 73 (E): HA 3.899 3.899 4.046 -0.147 RESID 73 (E): CA 58.736 58.736 58.594 0.142 RESID 73 (E): CB 28.863 28.863 29.570 -0.706 RESID 73 (E): H 8.586 8.586 8.327 0.259 RESID 74 (K): N 116.974 116.974 119.024 -2.050 RESID 74 (K): HA 4.389 4.389 4.394 -0.005 RESID 74 (K): CA 55.185 55.185 54.714 0.471 RESID 74 (K): CB 34.087 34.087 31.078 3.009 RESID 74 (K): H 7.505 7.505 8.210 -0.705 RESID 75 (V): N 117.309 117.309 124.346 -7.037 RESID 75 (V): HA 4.313 4.313 4.107 0.206 RESID 75 (V): CA 62.045 62.045 60.242 1.803 RESID 75 (V): CB 31.984 31.984 32.106 -0.122 RESID 75 (V): H 7.402 7.402 7.386 0.016 RESID 76 (P): HA 4.562 4.562 4.566 -0.004 RESID 76 (P): CA 61.687 61.687 62.815 -1.128 RESID 76 (P): CB 31.731 31.731 32.738 -1.007 RESID 77 (V): N 120.870 120.870 121.074 -0.204 RESID 77 (V): HA 3.828 3.828 4.145 -0.317 RESID 77 (V): CA 65.838 65.838 64.161 1.677 RESID 77 (V): CB 31.387 31.387 32.023 -0.636 RESID 77 (V): H 8.473 8.473 8.838 -0.365 RESID 78 (I): HA 3.852 3.852 3.861 -0.009 RESID 78 (I): CA 61.125 61.125 63.650 -2.525 RESID 78 (I): CB 37.135 37.135 37.013 0.122 RESID 78 (I): H 8.388 8.388 7.874 0.514 RESID 79 (A): N 123.960 123.960 122.623 1.337 RESID 79 (A): HA 3.890 3.890 3.969 -0.079 RESID 79 (A): CA 54.889 54.889 54.666 0.223 RESID 79 (A): CB 17.623 17.623 18.423 -0.800 RESID 79 (A): H 7.953 7.953 7.927 0.026 RESID 80 (F): N 114.330 114.330 114.118 0.212 RESID 80 (F): HA 4.431 4.431 4.585 -0.154 RESID 80 (F): CA 61.312 61.312 60.028 1.284 RESID 80 (F): CB 37.656 37.656 39.169 -1.513 RESID 80 (F): H 7.499 7.499 8.188 -0.689 RESID 81 (S): N 115.971 115.971 114.041 1.930 RESID 81 (S): HA 4.206 4.206 4.456 -0.250 RESID 81 (S): CA 58.432 58.432 59.159 -0.727 RESID 81 (S): CB 63.575 63.575 63.572 0.003 RESID 81 (S): H 8.225 8.225 7.579 0.646 RESID 82 (Y): N 121.997 121.997 123.320 -1.323 RESID 82 (Y): HA 4.447 4.447 4.336 0.111 RESID 82 (Y): CA 55.885 55.885 60.310 -4.425 RESID 82 (Y): CB 37.838 37.838 38.931 -1.093 RESID 82 (Y): H 8.378 8.378 7.578 0.800 RESID 83 (W): N 120.268 120.268 121.429 -1.161 RESID 83 (W): CA 57.393 57.393 62.301 -4.908 RESID 83 (W): CB 28.894 28.894 29.911 -1.017 RESID 83 (W): H 8.546 8.546 9.282 -0.736 RESID 84 (N): HA 4.220 4.220 4.376 -0.156 RESID 84 (N): CA 56.629 56.629 56.377 0.252 RESID 84 (N): CB 39.065 39.065 38.034 1.031 RESID 85 (L): HA 4.046 4.046 4.279 -0.233 RESID 85 (L): CA 58.142 58.142 56.792 1.350 RESID 85 (L): CB 41.692 41.692 42.102 -0.410 RESID 86 (I): N 117.000 117.000 120.187 -3.187 RESID 86 (I): HA 3.446 3.446 3.354 0.092 RESID 86 (I): CA 61.283 61.283 63.674 -2.391 RESID 86 (I): CB 34.412 34.412 35.951 -1.539 RESID 86 (I): H 7.882 7.882 7.535 0.347 RESID 87 (K): HA 3.226 3.226 3.701 -0.475 RESID 87 (K): CA 59.996 59.996 58.872 1.124 RESID 87 (K): CB 31.050 31.050 31.469 -0.419 RESID 88 (E): N 116.404 116.404 117.651 -1.247 RESID 88 (E): HA 3.847 3.847 4.345 -0.498 RESID 88 (E): CA 58.911 58.911 58.265 0.646 RESID 88 (E): CB 28.969 28.969 29.070 -0.101 RESID 88 (E): H 7.689 7.689 7.636 0.053 RESID 89 (L): N 118.193 118.193 121.602 -3.409 RESID 89 (L): HA 3.889 3.889 4.138 -0.249 RESID 89 (L): CA 57.963 57.963 56.834 1.129 RESID 89 (L): CB 41.300 41.300 42.115 -0.816 RESID 89 (L): H 7.415 7.415 7.545 -0.130 RESID 90 (I): N 115.471 115.471 120.101 -4.630 RESID 90 (I): HA 3.418 3.418 3.690 -0.272 RESID 90 (I): CA 64.908 64.908 64.056 0.852 RESID 90 (I): CB 37.594 37.594 37.607 -0.013 RESID 90 (I): H 7.718 7.718 7.467 0.251 RESID 91 (D): HA 3.720 3.720 4.531 -0.811 RESID 91 (D): CA 57.664 57.664 56.951 0.713 RESID 91 (D): CB 40.532 40.532 40.198 0.334 RESID 92 (K): N 119.253 119.253 118.979 0.274 RESID 92 (K): CA 58.897 58.897 57.000 1.897 RESID 92 (K): CB 31.988 31.988 31.946 0.042 RESID 92 (K): H 7.869 7.869 7.567 0.302 RESID 93 (K): HA 4.531 4.531 4.055 0.476 RESID 93 (K): CA 55.258 55.258 58.583 -3.325 RESID 93 (K): CB 32.169 32.169 32.034 0.135 RESID 94 (E): N 116.729 116.729 120.867 -4.138 RESID 94 (E): HA 4.133 4.133 4.093 0.040 RESID 94 (E): CA 59.319 59.319 59.096 0.223 RESID 94 (E): CB 27.375 27.375 29.304 -1.929 RESID 94 (E): H 8.393 8.393 7.814 0.579 RESID 95 (V): N 121.696 121.696 117.455 4.241 RESID 95 (V): HA 4.482 4.482 3.858 0.624 RESID 95 (V): CA 66.721 66.721 63.521 3.200 RESID 95 (V): CB 33.894 33.894 32.512 1.382 RESID 95 (V): H 7.923 7.923 7.669 0.254 RESID 97 (P): HA 4.358 4.358 4.767 -0.409 RESID 97 (P): CA 62.607 62.607 62.279 0.328 RESID 97 (P): CB 31.874 31.874 32.946 -1.072 RESID 98 (Q): N 117.731 117.731 118.883 -1.152 RESID 98 (Q): HA 3.925 3.925 4.085 -0.160 RESID 98 (Q): CA 58.608 58.608 58.255 0.353 RESID 98 (Q): CB 28.521 28.521 27.975 0.546 RESID 98 (Q): H 8.359 8.359 8.359 -0.000 RESID 99 (V): N 121.326 121.326 118.136 3.190 RESID 99 (V): HA 3.420 3.420 3.781 -0.361 RESID 99 (V): CA 66.404 66.404 65.458 0.946 RESID 99 (V): CB 31.619 31.619 31.494 0.125 RESID 99 (V): H 7.901 7.901 8.247 -0.346 RESID 100 (M): N 120.447 120.447 116.447 4.000 RESID 100 (M): HA 3.812 3.812 4.369 -0.557 RESID 100 (M): CA 59.297 59.297 58.017 1.280 RESID 100 (M): CB 32.099 32.099 33.189 -1.090 RESID 100 (M): H 7.509 7.509 7.494 0.015 RESID 101 (A): N 119.458 119.458 121.565 -2.107 RESID 101 (A): HA 4.210 4.210 4.244 -0.034 RESID 101 (A): CA 54.752 54.752 54.359 0.393 RESID 101 (A): CB 17.521 17.521 18.463 -0.942 RESID 101 (A): H 7.889 7.889 7.619 0.270 RESID 102 (A): N 119.627 119.627 121.078 -1.451 RESID 102 (A): HA 3.993 3.993 4.114 -0.121 RESID 102 (A): CA 54.888 54.888 54.502 0.386 RESID 102 (A): CB 17.344 17.344 18.400 -1.056 RESID 102 (A): H 7.563 7.563 8.321 -0.758 RESID 103 (V): N 122.690 122.690 118.068 4.622 RESID 103 (V): HA 4.073 4.073 3.852 0.221 RESID 103 (V): CA 61.685 61.685 66.073 -4.388 RESID 103 (V): CB 33.222 33.222 31.092 2.130 RESID 103 (V): H 8.828 8.828 7.990 0.838 RESID 104 (A): N 128.041 128.041 118.703 9.338 RESID 104 (A): HA 4.269 4.269 4.187 0.082 RESID 104 (A): CA 52.141 52.141 54.370 -2.229 RESID 104 (A): CB 18.940 18.940 18.382 0.558 RESID 104 (A): H 8.367 8.367 7.558 0.809 RESID 105 (Q): N 120.265 120.265 116.193 4.072 RESID 105 (Q): CA 56.931 56.931 57.251 -0.320 RESID 105 (Q): CB 29.020 29.020 30.350 -1.330 RESID 105 (Q): H 8.356 8.356 7.963 0.393 RESID 106 (T): HA 4.320 4.320 4.322 -0.002 RESID 106 (T): CA 61.346 61.346 63.968 -2.622 RESID 106 (T): CB 69.293 69.293 69.001 0.292 RESID 107 (E): N 122.706 122.706 120.116 2.590 RESID 107 (E): HA 4.182 4.182 4.349 -0.167 RESID 107 (E): CA 56.576 56.576 56.941 -0.365 RESID 107 (E): CB 29.936 29.936 31.085 -1.149 RESID 107 (E): H 8.404 8.404 7.609 0.795 RESID 108 (E): N 122.034 122.034 115.272 6.762 RESID 108 (E): HA 4.161 4.161 4.033 0.128 RESID 108 (E): CA 56.649 56.649 57.211 -0.562 RESID 108 (E): CB 29.676 29.676 29.630 0.046 RESID 108 (E): H 7.341 7.341 7.812 -0.471 RESID 109 (I): N 122.151 122.151 114.788 7.363 RESID 109 (I): HA 4.047 4.047 4.260 -0.213 RESID 109 (I): CA 61.565 61.565 63.320 -1.755 RESID 109 (I): CB 38.104 38.104 38.263 -0.159 RESID 109 (I): H 8.058 8.058 8.761 -0.703 RESID 110 (L): N 122.427 122.427 121.488 0.939 RESID 110 (L): HA 4.276 4.276 4.094 0.182 RESID 110 (L): CA 55.151 55.151 56.615 -1.464 RESID 110 (L): CB 32.255 32.255 40.689 -8.434 RESID 110 (L): H 8.194 8.194 8.092 0.102 RESID 111 (K): HA 4.247 4.247 4.105 0.142 RESID 111 (K): CA 56.137 56.137 58.579 -2.442 RESID 111 (K): CB 32.569 32.569 31.900 0.669 RESID 112 (S): N 116.453 116.453 110.637 5.816 RESID 112 (S): HA 4.175 4.175 4.034 0.141 RESID 112 (S): CA 58.311 58.311 60.475 -2.164 RESID 112 (S): CB 63.441 63.441 62.500 0.941 RESID 112 (S): H 8.204 8.204 8.290 -0.086 RESID 113 (N): N 119.747 119.747 116.016 3.731 RESID 113 (N): HA 4.644 4.644 4.788 -0.144 RESID 113 (N): CA 53.645 53.645 52.259 1.386 RESID 113 (N): CB 38.646 38.646 39.859 -1.213 RESID 113 (N): H 7.944 7.944 7.568 0.376 RESID 114 (S): N 115.433 115.433 115.913 -0.480 RESID 114 (S): HA 4.336 4.336 4.508 -0.172 RESID 114 (S): CA 58.711 58.711 59.952 -1.241 RESID 114 (S): CB 63.308 63.308 61.321 1.987 RESID 114 (S): H 7.962 7.962 8.675 -0.713 RESID 115 (Q): N 121.682 121.682 122.164 -0.482 RESID 115 (Q): HA 4.274 4.274 4.571 -0.297 RESID 115 (Q): CA 56.193 56.193 55.399 0.794 RESID 115 (Q): CB 28.807 28.807 31.187 -2.380 RESID 115 (Q): H 8.207 8.207 8.322 -0.115 RESID 116 (T): N 114.715 114.715 109.307 5.408 RESID 116 (T): HA 4.225 4.225 4.541 -0.316 RESID 116 (T): CA 62.109 62.109 60.713 1.396 RESID 116 (T): CB 69.336 69.336 70.405 -1.069 RESID 116 (T): H 8.062 8.062 7.788 0.274 RESID 117 (D): N 122.602 122.602 121.527 1.075 RESID 117 (D): HA 4.568 4.568 4.270 0.298 RESID 117 (D): CA 54.204 54.204 56.745 -2.542 RESID 117 (D): CB 40.665 40.665 40.053 0.612 RESID 117 (D): H 8.065 8.065 8.974 -0.909 RESID 118 (L): N 122.140 122.140 119.867 2.273 RESID 118 (L): HA 4.155 4.155 4.222 -0.067 RESID 118 (L): CA 55.423 55.423 54.594 0.829 RESID 118 (L): CB 41.873 41.873 41.446 0.427 RESID 118 (L): H 8.085 8.085 7.564 0.521 RESID 119 (E): N 119.672 119.672 116.306 3.366 RESID 119 (E): HA 4.068 4.068 3.710 0.358 RESID 119 (E): CA 56.565 56.565 56.987 -0.422 RESID 119 (E): CB 29.572 29.572 27.315 2.257 RESID 119 (E): H 8.143 8.143 7.498 0.645 RESID 120 (H): N 118.301 118.301 117.024 1.277 RESID 120 (H): CA 55.883 55.883 57.637 -1.754 RESID 120 (H): CB 29.270 29.270 29.329 -0.059 RESID 120 (H): H 8.107 8.107 7.366 0.741 RESID 121 (H): HA 4.008 4.008 4.685 -0.677 RESID 121 (H): CA 55.166 55.166 55.403 -0.237 RESID 121 (H): CB 28.759 28.759 29.827 -1.068 RESID 122 (H): N 122.407 122.407 117.688 4.719 RESID 122 (H): HA 4.218 4.218 4.725 -0.507 RESID 122 (H): CA 56.081 56.081 53.940 2.141 RESID 122 (H): CB 29.371 29.371 32.125 -2.754 RESID 122 (H): H 8.489 8.489 8.142 0.347 RESID 123 (H): N 122.868 122.868 118.800 4.068 RESID 123 (H): HA 4.387 4.387 4.331 0.056 RESID 123 (H): CA 56.310 56.310 57.176 -0.866 RESID 123 (H): CB 29.502 29.502 28.811 0.691 RESID 123 (H): H 8.596 8.596 8.221 0.375 RESID 124 (H): N 123.734 123.734 123.140 0.594 RESID 124 (H): HA 4.557 4.557 4.862 -0.305 RESID 124 (H): CA 55.385 55.385 54.295 1.090 RESID 124 (H): CB 29.358 29.358 28.477 0.881 RESID 124 (H): H 8.255 8.255 8.288 -0.033 N HA C CA CB H RESID 4 (E): -1.174 0.522 ----- -0.389 -0.384 -1.377 RESID 5 (L): -7.303 -0.428 ----- -0.007 -1.040 -0.027 RESID 6 (S): -3.298 0.050 ----- -1.466 0.890 -0.036 RESID 7 (Q): -4.955 -0.167 ----- -0.194 0.231 0.861 RESID 8 (H): ----- -0.410 ----- -0.605 -0.425 ----- RESID 9 (E): 0.897 0.538 ----- 1.289 -0.213 -0.462 RESID 10 (R): -0.959 0.121 ----- -1.133 -1.086 1.195 RESID 11 (Y): 1.552 -0.027 ----- -1.135 -0.563 -1.272 RESID 12 (V): -0.027 -0.482 ----- 0.298 -0.535 0.190 RESID 13 (E): -0.542 0.165 ----- 0.474 0.076 0.658 RESID 14 (Q): -0.330 -0.273 ----- 0.871 1.103 -0.595 RESID 15 (L): 1.409 -0.124 ----- 1.006 -0.463 -0.138 RESID 16 (K): ----- -0.169 ----- 0.010 -0.093 ----- RESID 17 (Q): -1.186 -0.069 ----- -0.559 -0.599 -0.479 RESID 18 (A): -2.795 -0.324 ----- -0.033 -1.196 0.181 RESID 19 (L): -1.026 -0.251 ----- 0.427 -0.969 -0.304 RESID 20 (K): -2.973 -0.061 ----- -0.181 -1.935 0.086 RESID 21 (T): 5.205 -0.117 ----- 0.169 0.367 -0.619 RESID 22 (R): -1.293 -0.117 ----- -1.517 -1.565 -0.215 RESID 23 (G): 1.215 ----- ----- 0.347 ----- 0.307 RESID 24 (V): -2.461 0.100 ----- -1.991 1.234 -0.406 RESID 25 (K): 11.831 0.477 ----- -1.652 0.168 0.970 RESID 26 (V): 0.277 -0.176 ----- -0.145 0.948 -1.154 RESID 27 (K): 1.442 -0.040 ----- 0.889 -2.980 0.563 RESID 28 (Y): ----- -0.531 ----- -2.347 2.074 ----- RESID 29 (A): -8.075 -0.568 ----- -0.455 -1.240 -0.442 RESID 30 (D): -0.411 -0.049 ----- 0.422 -0.260 -1.643 RESID 31 (L): 2.890 -0.920 ----- -0.469 -1.623 -0.245 RESID 32 (L): 3.199 -0.604 ----- -0.056 -1.223 1.010 RESID 33 (K): -1.790 -0.129 ----- -0.216 0.035 -0.271 RESID 34 (F): -4.060 ----- ----- -3.787 2.376 -0.914 RESID 35 (F): ----- -0.032 ----- -0.268 -2.158 ----- RESID 36 (D): 0.211 -0.247 ----- -0.716 -1.407 -0.318 RESID 37 (F): 1.210 -0.017 ----- -1.382 1.052 -0.630 RESID 38 (V): -0.561 -0.233 ----- 0.633 -0.343 0.210 RESID 39 (K): ----- -0.254 ----- -0.085 -0.030 ----- RESID 40 (D): ----- 0.044 ----- 0.492 -0.852 ----- RESID 41 (I): 7.991 -0.105 ----- -1.157 -0.424 1.273 RESID 42 (C): -0.399 ----- ----- 0.004 0.987 -0.212 RESID 43 (P): ----- 0.432 ----- 0.466 -0.247 ----- RESID 44 (W): -3.834 -0.359 ----- -1.537 -2.086 -1.080 RESID 45 (F): 9.160 -0.980 ----- 8.549 -2.595 -0.592 RESID 46 (P): ----- -0.075 ----- 0.499 -1.396 ----- RESID 47 (Q): -5.108 -0.093 ----- -0.009 1.130 -1.945 RESID 48 (E): -0.432 -0.079 ----- 1.601 -1.057 -0.485 RESID 49 (G): -2.582 ----- ----- 1.507 ----- -0.206 RESID 50 (T): 0.380 -0.200 ----- 0.638 0.526 -0.065 RESID 51 (I): ----- 0.086 ----- -2.611 -3.607 ----- RESID 52 (D): -1.777 -0.107 ----- -1.173 -1.198 -0.859 RESID 53 (I): 1.305 -0.282 ----- 0.245 -2.098 -0.156 RESID 54 (K): 1.912 -0.135 ----- 0.078 -0.564 -0.090 RESID 55 (R): 0.773 0.195 ----- 0.576 -0.381 0.201 RESID 56 (W): -1.193 0.421 ----- -1.674 0.815 -0.071 RESID 57 (R): 3.466 0.749 ----- 0.764 -0.160 1.043 RESID 58 (R): 2.075 ----- ----- 0.120 -0.486 -0.050 RESID 59 (V): ----- -0.113 ----- 0.825 -0.154 0.204 RESID 60 (G): -0.787 ----- ----- -1.081 ----- -0.614 RESID 61 (D): 1.000 -0.293 ----- -0.111 -1.185 0.329 RESID 62 (C): 2.280 0.121 ----- -1.286 -0.526 0.194 RESID 63 (F): -0.910 0.008 ----- -3.099 -2.387 0.591 RESID 64 (Q): -0.644 0.309 ----- 0.458 0.187 -0.253 RESID 65 (D): -2.149 0.113 ----- 0.313 -1.293 -0.040 RESID 66 (Y): 1.466 0.511 ----- -0.562 0.260 -0.488 RESID 67 (Y): 4.740 0.505 ----- 0.497 0.710 0.990 RESID 68 (N): 1.443 -0.080 ----- -0.586 -0.621 0.391 RESID 69 (T): -1.178 -0.264 ----- 0.127 0.533 -0.295 RESID 70 (F): -2.330 0.344 ----- -0.272 2.174 1.184 RESID 71 (G): 0.969 ----- ----- 0.171 ----- 0.565 RESID 72 (P): ----- 0.280 ----- 1.252 0.846 ----- RESID 73 (E): -8.612 -0.147 ----- 0.142 -0.706 0.259 RESID 74 (K): -2.050 -0.005 ----- 0.471 3.009 -0.705 RESID 75 (V): -7.037 0.206 ----- 1.803 -0.122 0.016 RESID 76 (P): ----- -0.004 ----- -1.128 -1.007 ----- RESID 77 (V): -0.204 -0.317 ----- 1.677 -0.636 -0.365 RESID 78 (I): ----- -0.009 ----- -2.525 0.122 0.514 RESID 79 (A): 1.337 -0.079 ----- 0.223 -0.800 0.026 RESID 80 (F): 0.212 -0.154 ----- 1.284 -1.513 -0.689 RESID 81 (S): 1.930 -0.250 ----- -0.727 0.003 0.646 RESID 82 (Y): -1.323 0.111 ----- -4.425 -1.093 0.800 RESID 83 (W): -1.161 ----- ----- -4.908 -1.017 -0.736 RESID 84 (N): ----- -0.156 ----- 0.252 1.031 ----- RESID 85 (L): ----- -0.233 ----- 1.350 -0.410 ----- RESID 86 (I): -3.187 0.092 ----- -2.391 -1.539 0.347 RESID 87 (K): ----- -0.475 ----- 1.124 -0.419 ----- RESID 88 (E): -1.247 -0.498 ----- 0.646 -0.101 0.053 RESID 89 (L): -3.409 -0.249 ----- 1.129 -0.816 -0.130 RESID 90 (I): -4.630 -0.272 ----- 0.852 -0.013 0.251 RESID 91 (D): ----- -0.811 ----- 0.713 0.334 ----- RESID 92 (K): 0.274 ----- ----- 1.897 0.042 0.302 RESID 93 (K): ----- 0.476 ----- -3.325 0.135 ----- RESID 94 (E): -4.138 0.040 ----- 0.223 -1.929 0.579 RESID 95 (V): 4.241 0.624 ----- 3.200 1.382 0.254 RESID 97 (P): ----- -0.409 ----- 0.328 -1.072 ----- RESID 98 (Q): -1.152 -0.160 ----- 0.353 0.546 -0.000 RESID 99 (V): 3.190 -0.361 ----- 0.946 0.125 -0.346 RESID 100 (M): 4.000 -0.557 ----- 1.280 -1.090 0.015 RESID 101 (A): -2.107 -0.034 ----- 0.393 -0.942 0.270 RESID 102 (A): -1.451 -0.121 ----- 0.386 -1.056 -0.758 RESID 103 (V): 4.622 0.221 ----- -4.388 2.130 0.838 RESID 104 (A): 9.338 0.082 ----- -2.229 0.558 0.809 RESID 105 (Q): 4.072 ----- ----- -0.320 -1.330 0.393 RESID 106 (T): ----- -0.002 ----- -2.622 0.292 ----- RESID 107 (E): 2.590 -0.167 ----- -0.365 -1.149 0.795 RESID 108 (E): 6.762 0.128 ----- -0.562 0.046 -0.471 RESID 109 (I): 7.363 -0.213 ----- -1.755 -0.159 -0.703 RESID 110 (L): 0.939 0.182 ----- -1.464 -8.434 0.102 RESID 111 (K): ----- 0.142 ----- -2.442 0.669 ----- RESID 112 (S): 5.816 0.141 ----- -2.164 0.941 -0.086 RESID 113 (N): 3.731 -0.144 ----- 1.386 -1.213 0.376 RESID 114 (S): -0.480 -0.172 ----- -1.241 1.987 -0.713 RESID 115 (Q): -0.482 -0.297 ----- 0.794 -2.380 -0.115 RESID 116 (T): 5.408 -0.316 ----- 1.396 -1.069 0.274 RESID 117 (D): 1.075 0.298 ----- -2.542 0.612 -0.909 RESID 118 (L): 2.273 -0.067 ----- 0.829 0.427 0.521 RESID 119 (E): 3.366 0.358 ----- -0.422 2.257 0.645 RESID 120 (H): 1.277 ----- ----- -1.754 -0.059 0.741 RESID 121 (H): ----- -0.677 ----- -0.237 -1.068 ----- RESID 122 (H): 4.719 -0.507 ----- 2.141 -2.754 0.347 RESID 123 (H): 4.068 0.056 ----- -0.866 0.691 0.375 RESID 124 (H): 0.594 -0.305 ----- 1.090 0.881 -0.033 DATA CS_STAT_INFO N RMS: 3.612 ppm Count: 99 Average Difference: -0.445 +/- 3.603 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 114 Average Difference: 0.079 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.647 ppm Count: 121 Average Difference: 0.201 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 117 Average Difference: 0.389 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 101 Average Difference: 0.009 +/- 0.640 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.869 1.491 RESID 3 (Q): HA 3.888 3.888 4.460 -0.572 RESID 3 (Q): CA 58.742 58.742 56.641 2.101 RESID 3 (Q): CB 28.383 28.383 29.010 -0.627 RESID 3 (Q): H 9.398 9.398 8.350 1.048 RESID 4 (E): N 119.689 119.689 120.960 -1.271 RESID 4 (E): HA 4.674 4.674 4.183 0.491 RESID 4 (E): CA 57.807 57.807 57.632 0.175 RESID 4 (E): CB 28.700 28.700 28.680 0.020 RESID 4 (E): H 7.464 7.464 8.883 -1.419 RESID 5 (L): N 114.872 114.872 122.343 -7.471 RESID 5 (L): HA 3.701 3.701 4.203 -0.502 RESID 5 (L): CA 57.738 57.738 57.549 0.189 RESID 5 (L): CB 40.815 40.815 41.906 -1.091 RESID 5 (L): H 8.206 8.206 8.271 -0.065 RESID 6 (S): N 109.762 109.762 113.310 -3.548 RESID 6 (S): HA 4.092 4.092 4.127 -0.035 RESID 6 (S): CA 60.415 60.415 61.946 -1.531 RESID 6 (S): CB 63.391 63.391 62.612 0.779 RESID 6 (S): H 8.253 8.253 8.236 0.017 RESID 7 (Q): N 117.498 117.498 122.827 -5.329 RESID 7 (Q): HA 3.955 3.955 4.183 -0.228 RESID 7 (Q): CA 58.425 58.425 58.559 -0.134 RESID 7 (Q): CB 28.739 28.739 28.641 0.098 RESID 7 (Q): H 8.673 8.673 7.999 0.674 RESID 8 (H): HA 3.797 3.797 3.996 -0.199 RESID 8 (H): CA 59.055 59.055 59.792 -0.737 RESID 8 (H): CB 29.109 29.109 29.959 -0.850 RESID 9 (E): N 120.354 120.354 119.299 1.055 RESID 9 (E): HA 3.959 3.959 4.335 -0.376 RESID 9 (E): CA 60.258 60.258 58.744 1.514 RESID 9 (E): CB 29.227 29.227 29.534 -0.307 RESID 9 (E): H 7.690 7.690 8.527 -0.837 RESID 10 (R): N 118.753 118.753 120.310 -1.557 RESID 10 (R): HA 4.099 4.099 4.047 0.052 RESID 10 (R): CA 58.221 58.221 59.565 -1.343 RESID 10 (R): CB 29.095 29.095 30.178 -1.083 RESID 10 (R): H 8.928 8.928 8.149 0.779 RESID 11 (Y): N 121.288 121.288 118.991 2.297 RESID 11 (Y): HA 4.189 4.189 4.232 -0.043 RESID 11 (Y): CA 61.236 61.236 61.979 -0.743 RESID 11 (Y): CB 37.861 37.861 38.355 -0.494 RESID 11 (Y): H 7.562 7.562 8.760 -1.198 RESID 12 (V): N 119.304 119.304 119.937 -0.633 RESID 12 (V): HA 3.083 3.083 3.626 -0.543 RESID 12 (V): CA 66.835 66.835 66.202 0.633 RESID 12 (V): CB 31.099 31.099 31.288 -0.188 RESID 12 (V): H 8.075 8.075 7.607 0.468 RESID 13 (E): N 119.685 119.685 120.204 -0.519 RESID 13 (E): HA 4.155 4.155 4.031 0.124 RESID 13 (E): CA 59.425 59.425 59.300 0.125 RESID 13 (E): CB 29.188 29.188 29.194 -0.006 RESID 13 (E): H 8.278 8.278 7.924 0.354 RESID 14 (Q): N 119.682 119.682 119.777 -0.095 RESID 14 (Q): HA 3.656 3.656 3.982 -0.326 RESID 14 (Q): CA 59.969 59.969 59.028 0.941 RESID 14 (Q): CB 29.673 29.673 28.565 1.108 RESID 14 (Q): H 7.653 7.653 8.082 -0.429 RESID 15 (L): N 121.000 121.000 118.155 2.845 RESID 15 (L): HA 3.921 3.921 4.182 -0.261 RESID 15 (L): CA 58.455 58.455 56.649 1.806 RESID 15 (L): CB 40.760 40.760 41.094 -0.334 RESID 15 (L): H 8.402 8.402 8.421 -0.019 RESID 16 (K): HA 3.696 3.696 3.876 -0.180 RESID 16 (K): CA 60.258 60.258 60.485 -0.227 RESID 16 (K): CB 32.135 32.135 32.308 -0.173 RESID 17 (Q): N 117.558 117.558 118.385 -0.827 RESID 17 (Q): HA 3.887 3.887 4.014 -0.127 RESID 17 (Q): CA 58.442 58.442 58.993 -0.551 RESID 17 (Q): CB 28.045 28.045 28.650 -0.605 RESID 17 (Q): H 7.849 7.849 8.074 -0.225 RESID 18 (A): N 120.288 120.288 123.019 -2.731 RESID 18 (A): HA 3.788 3.788 4.145 -0.357 RESID 18 (A): CA 54.893 54.893 54.891 0.002 RESID 18 (A): CB 17.396 17.396 18.590 -1.194 RESID 18 (A): H 8.504 8.504 8.188 0.316 RESID 19 (L): N 116.974 116.974 117.906 -0.932 RESID 19 (L): HA 3.759 3.759 4.041 -0.282 RESID 19 (L): CA 57.552 57.552 57.047 0.504 RESID 19 (L): CB 40.693 40.693 41.752 -1.059 RESID 19 (L): H 8.143 8.143 8.337 -0.194 RESID 20 (K): N 117.776 117.776 121.192 -3.416 RESID 20 (K): HA 3.955 3.955 4.108 -0.153 RESID 20 (K): CA 59.544 59.544 59.823 -0.279 RESID 20 (K): CB 30.486 30.486 32.554 -2.068 RESID 20 (K): H 8.340 8.340 8.168 0.172 RESID 21 (T): N 116.373 116.373 111.933 4.440 RESID 21 (T): HA 4.107 4.107 4.206 -0.099 RESID 21 (T): CA 64.611 64.611 64.554 0.057 RESID 21 (T): CB 68.811 68.811 68.349 0.462 RESID 21 (T): H 7.302 7.302 8.118 -0.816 RESID 22 (R): N 118.647 118.647 119.330 -0.683 RESID 22 (R): HA 4.362 4.362 4.482 -0.120 RESID 22 (R): CA 54.065 54.065 55.632 -1.567 RESID 22 (R): CB 29.528 29.528 31.238 -1.710 RESID 22 (R): H 7.290 7.290 7.568 -0.278 RESID 23 (G): N 108.637 108.637 107.236 1.401 RESID 23 (G): CA 46.112 46.112 45.209 0.903 RESID 23 (G): H 7.881 7.881 7.640 0.241 RESID 24 (V): N 117.390 117.390 123.529 -6.139 RESID 24 (V): HA 4.014 4.014 3.776 0.238 RESID 24 (V): CA 61.668 61.668 62.559 -0.891 RESID 24 (V): CB 32.372 32.372 29.402 2.970 RESID 24 (V): H 7.333 7.333 7.559 -0.226 RESID 25 (K): N 127.322 127.322 121.271 6.051 RESID 25 (K): HA 4.332 4.332 3.927 0.405 RESID 25 (K): CA 55.762 55.762 57.343 -1.581 RESID 25 (K): CB 31.761 31.761 31.634 0.126 RESID 25 (K): H 8.722 8.722 8.336 0.386 RESID 26 (V): N 120.568 120.568 119.864 0.704 RESID 26 (V): HA 4.078 4.078 4.223 -0.145 RESID 26 (V): CA 60.665 60.665 61.757 -1.092 RESID 26 (V): CB 33.647 33.647 33.696 -0.049 RESID 26 (V): H 7.119 7.119 8.241 -1.122 RESID 27 (K): N 125.675 125.675 127.517 -1.842 RESID 27 (K): HA 4.326 4.326 4.361 -0.035 RESID 27 (K): CA 55.411 55.411 55.258 0.153 RESID 27 (K): CB 31.959 31.959 34.869 -2.910 RESID 27 (K): H 8.570 8.570 8.056 0.514 RESID 28 (Y): HA 4.017 4.017 4.462 -0.445 RESID 28 (Y): CA 56.412 56.412 58.858 -2.446 RESID 28 (Y): CB 40.840 40.840 38.803 2.037 RESID 29 (A): N 120.743 120.743 127.634 -6.891 RESID 29 (A): HA 3.668 3.668 4.171 -0.503 RESID 29 (A): CA 54.678 54.678 54.788 -0.110 RESID 29 (A): CB 18.000 18.000 18.799 -0.799 RESID 29 (A): H 8.323 8.323 8.807 -0.484 RESID 30 (D): N 117.202 117.202 119.247 -2.045 RESID 30 (D): HA 4.281 4.281 4.612 -0.331 RESID 30 (D): CA 56.553 56.553 56.358 0.195 RESID 30 (D): CB 39.807 39.807 39.607 0.200 RESID 30 (D): H 6.872 6.872 8.781 -1.909 RESID 31 (L): N 122.273 122.273 118.555 3.718 RESID 31 (L): HA 3.546 3.546 4.332 -0.786 RESID 31 (L): CA 56.725 56.725 56.550 0.175 RESID 31 (L): CB 40.658 40.658 42.199 -1.541 RESID 31 (L): H 7.433 7.433 7.649 -0.216 RESID 32 (L): N 123.376 123.376 119.085 4.291 RESID 32 (L): HA 3.615 3.615 4.261 -0.646 RESID 32 (L): CA 58.096 58.096 58.059 0.037 RESID 32 (L): CB 40.542 40.542 41.948 -1.406 RESID 32 (L): H 8.727 8.727 7.948 0.779 RESID 33 (K): N 118.078 118.078 120.239 -2.161 RESID 33 (K): HA 4.213 4.213 4.479 -0.266 RESID 33 (K): CA 59.098 59.098 59.283 -0.185 RESID 33 (K): CB 31.890 31.890 32.039 -0.149 RESID 33 (K): H 7.149 7.149 7.719 -0.570 RESID 34 (F): N 117.398 117.398 121.113 -3.715 RESID 34 (F): CA 56.695 56.695 61.180 -4.485 RESID 34 (F): CB 41.219 41.219 38.894 2.325 RESID 34 (F): H 7.633 7.633 8.360 -0.727 RESID 35 (F): HA 3.793 3.793 4.119 -0.326 RESID 35 (F): CA 61.592 61.592 61.839 -0.247 RESID 35 (F): CB 37.014 37.014 39.431 -2.417 RESID 36 (D): N 120.136 120.136 119.694 0.442 RESID 36 (D): HA 4.096 4.096 4.321 -0.225 RESID 36 (D): CA 56.941 56.941 56.884 0.057 RESID 36 (D): CB 39.104 39.104 40.478 -1.374 RESID 36 (D): H 8.330 8.330 8.871 -0.541 RESID 37 (F): N 121.883 121.883 121.490 0.393 RESID 37 (F): HA 4.258 4.258 4.156 0.102 RESID 37 (F): CA 59.698 59.698 61.721 -2.022 RESID 37 (F): CB 40.185 40.185 39.161 1.024 RESID 37 (F): H 7.794 7.794 8.396 -0.602 RESID 38 (V): N 118.525 118.525 118.983 -0.458 RESID 38 (V): HA 3.039 3.039 3.779 -0.740 RESID 38 (V): CA 66.882 66.882 66.430 0.453 RESID 38 (V): CB 30.688 30.688 31.610 -0.922 RESID 38 (V): H 8.262 8.262 7.937 0.325 RESID 39 (K): HA 3.456 3.456 3.985 -0.529 RESID 39 (K): CA 59.054 59.054 58.277 0.777 RESID 39 (K): CB 31.696 31.696 31.848 -0.152 RESID 40 (D): HA 4.445 4.445 4.648 -0.203 RESID 40 (D): CA 56.985 56.985 56.476 0.509 RESID 40 (D): CB 40.692 40.692 41.863 -1.171 RESID 41 (I): N 120.641 120.641 118.066 2.575 RESID 41 (I): HA 4.025 4.025 4.010 0.015 RESID 41 (I): CA 61.652 61.652 64.150 -2.498 RESID 41 (I): CB 38.064 38.064 38.590 -0.526 RESID 41 (I): H 8.788 8.788 7.843 0.945 RESID 42 (C): N 117.896 117.896 116.612 1.284 RESID 42 (C): CA 56.172 56.172 56.521 -0.349 RESID 42 (C): CB 28.324 28.324 27.716 0.608 RESID 42 (C): H 7.180 7.180 7.581 -0.401 RESID 43 (P): HA 4.315 4.315 4.183 0.132 RESID 43 (P): CA 65.003 65.003 64.594 0.409 RESID 43 (P): CB 30.715 30.715 31.753 -1.038 RESID 44 (W): N 113.823 113.823 116.716 -2.893 RESID 44 (W): HA 4.305 4.305 4.388 -0.083 RESID 44 (W): CA 55.398 55.398 57.240 -1.842 RESID 44 (W): CB 27.811 27.811 29.250 -1.439 RESID 44 (W): H 6.591 6.591 7.720 -1.129 RESID 45 (F): N 123.100 123.100 116.263 6.837 RESID 45 (F): HA 4.001 4.001 5.030 -1.029 RESID 45 (F): CA 62.809 62.809 54.867 7.942 RESID 45 (F): CB 34.935 34.935 38.419 -3.484 RESID 45 (F): H 7.239 7.239 7.284 -0.045 RESID 46 (P): HA 4.012 4.012 4.273 -0.261 RESID 46 (P): CA 64.531 64.531 64.701 -0.170 RESID 46 (P): CB 30.487 30.487 31.714 -1.227 RESID 47 (Q): N 114.502 114.502 116.280 -1.778 RESID 47 (Q): HA 3.937 3.937 4.089 -0.152 RESID 47 (Q): CA 58.404 58.404 58.367 0.037 RESID 47 (Q): CB 28.320 28.320 27.852 0.468 RESID 47 (Q): H 6.518 6.518 8.690 -2.172 RESID 48 (E): N 117.358 117.358 118.863 -1.505 RESID 48 (E): HA 4.038 4.038 4.207 -0.169 RESID 48 (E): CA 58.172 58.172 56.718 1.454 RESID 48 (E): CB 28.954 28.954 30.159 -1.205 RESID 48 (E): H 7.318 7.318 7.833 -0.515 RESID 49 (G): N 105.534 105.534 108.643 -3.109 RESID 49 (G): CA 47.303 47.303 46.051 1.252 RESID 49 (G): H 7.296 7.296 7.793 -0.497 RESID 50 (T): N 114.069 114.069 113.077 0.992 RESID 50 (T): HA 4.234 4.234 4.554 -0.320 RESID 50 (T): CA 61.683 61.683 60.635 1.048 RESID 50 (T): CB 70.718 70.718 71.110 -0.392 RESID 50 (T): H 7.597 7.597 7.390 0.207 RESID 51 (I): HA 4.125 4.125 4.263 -0.138 RESID 51 (I): CA 59.870 59.870 61.804 -1.934 RESID 51 (I): CB 35.288 35.288 39.193 -3.905 RESID 52 (D): N 121.791 121.791 124.111 -2.320 RESID 52 (D): HA 4.623 4.623 4.736 -0.113 RESID 52 (D): CA 51.732 51.732 52.770 -1.038 RESID 52 (D): CB 42.461 42.461 44.007 -1.546 RESID 52 (D): H 7.168 7.168 8.096 -0.928 RESID 53 (I): N 119.537 119.537 118.255 1.282 RESID 53 (I): HA 4.135 4.135 4.539 -0.404 RESID 53 (I): CA 61.796 61.796 61.537 0.259 RESID 53 (I): CB 37.815 37.815 39.874 -2.059 RESID 53 (I): H 8.336 8.336 8.516 -0.180 RESID 54 (K): N 123.592 123.592 121.892 1.700 RESID 54 (K): HA 4.105 4.105 4.162 -0.057 RESID 54 (K): CA 59.972 59.972 60.023 -0.051 RESID 54 (K): CB 31.748 31.748 32.230 -0.482 RESID 54 (K): H 8.104 8.104 8.096 0.008 RESID 55 (R): N 120.511 120.511 119.196 1.315 RESID 55 (R): HA 4.301 4.301 4.046 0.255 RESID 55 (R): CA 59.903 59.903 59.225 0.678 RESID 55 (R): CB 30.056 30.056 30.214 -0.158 RESID 55 (R): H 9.196 9.196 9.117 0.079 RESID 56 (W): N 120.681 120.681 121.974 -1.293 RESID 56 (W): HA 4.703 4.703 4.341 0.362 RESID 56 (W): CA 59.406 59.406 59.752 -0.346 RESID 56 (W): CB 30.014 30.014 29.155 0.859 RESID 56 (W): H 8.899 8.899 9.234 -0.335 RESID 57 (R): N 122.115 122.115 120.281 1.834 RESID 57 (R): HA 4.407 4.407 3.123 1.284 RESID 57 (R): CA 60.027 60.027 58.178 1.849 RESID 57 (R): CB 29.786 29.786 29.502 0.284 RESID 57 (R): H 9.210 9.210 7.872 1.338 RESID 58 (R): N 120.918 120.918 119.195 1.723 RESID 58 (R): CA 59.845 59.845 59.654 0.191 RESID 58 (R): CB 29.729 29.729 30.003 -0.274 RESID 58 (R): H 7.640 7.640 7.586 0.054 RESID 59 (V): HA 3.764 3.764 3.713 0.051 RESID 59 (V): CA 66.000 66.000 66.017 -0.017 RESID 59 (V): CB 30.832 30.832 31.492 -0.660 RESID 59 (V): H 7.916 7.916 7.717 0.199 RESID 60 (G): N 106.856 106.856 107.353 -0.497 RESID 60 (G): CA 46.081 46.081 47.222 -1.141 RESID 60 (G): H 7.623 7.623 8.353 -0.730 RESID 61 (D): N 123.308 123.308 122.833 0.475 RESID 61 (D): HA 4.225 4.225 4.415 -0.190 RESID 61 (D): CA 56.800 56.800 57.219 -0.419 RESID 61 (D): CB 39.484 39.484 40.725 -1.241 RESID 61 (D): H 8.203 8.203 8.061 0.142 RESID 62 (C): N 120.841 120.841 118.466 2.375 RESID 62 (C): HA 4.238 4.238 3.997 0.241 RESID 62 (C): CA 62.950 62.950 64.168 -1.218 RESID 62 (C): CB 26.503 26.503 26.790 -0.287 RESID 62 (C): H 7.795 7.795 7.558 0.237 RESID 63 (F): N 119.763 119.763 118.657 1.106 RESID 63 (F): HA 4.278 4.278 4.302 -0.024 RESID 63 (F): CA 58.657 58.657 61.456 -2.800 RESID 63 (F): CB 36.990 36.990 38.333 -1.343 RESID 63 (F): H 8.647 8.647 7.694 0.953 RESID 64 (Q): N 118.578 118.578 120.070 -1.492 RESID 64 (Q): HA 4.308 4.308 4.078 0.230 RESID 64 (Q): CA 59.333 59.333 58.965 0.368 RESID 64 (Q): CB 28.579 28.579 28.563 0.016 RESID 64 (Q): H 8.261 8.261 8.523 -0.262 RESID 65 (D): N 119.534 119.534 121.385 -1.851 RESID 65 (D): HA 4.484 4.484 4.391 0.093 RESID 65 (D): CA 57.329 57.329 57.137 0.192 RESID 65 (D): CB 39.671 39.671 40.858 -1.187 RESID 65 (D): H 8.338 8.338 8.472 -0.134 RESID 66 (Y): N 123.600 123.600 121.889 1.711 RESID 66 (Y): HA 4.502 4.502 3.951 0.551 RESID 66 (Y): CA 61.231 61.231 62.120 -0.889 RESID 66 (Y): CB 38.433 38.433 38.519 -0.086 RESID 66 (Y): H 7.804 7.804 8.363 -0.559 RESID 67 (Y): N 122.825 122.825 118.119 4.706 RESID 67 (Y): HA 3.997 3.997 4.228 -0.231 RESID 67 (Y): CA 61.903 61.903 62.008 -0.105 RESID 67 (Y): CB 38.946 38.946 38.724 0.222 RESID 67 (Y): H 9.100 9.100 8.193 0.907 RESID 68 (N): N 118.826 118.826 116.839 1.987 RESID 68 (N): HA 4.283 4.283 4.404 -0.121 RESID 68 (N): CA 55.432 55.432 55.921 -0.489 RESID 68 (N): CB 37.876 37.876 37.831 0.044 RESID 68 (N): H 8.853 8.853 8.661 0.192 RESID 69 (T): N 114.242 114.242 115.181 -0.939 RESID 69 (T): HA 3.837 3.837 4.077 -0.240 RESID 69 (T): CA 65.328 65.328 65.178 0.150 RESID 69 (T): CB 69.249 69.249 68.061 1.188 RESID 69 (T): H 7.847 7.847 8.090 -0.243 RESID 70 (F): N 117.970 117.970 118.739 -0.769 RESID 70 (F): HA 4.564 4.564 4.330 0.234 RESID 70 (F): CA 58.242 58.242 58.266 -0.024 RESID 70 (F): CB 41.074 41.074 38.391 2.683 RESID 70 (F): H 8.489 8.489 7.220 1.269 RESID 71 (G): N 109.516 109.516 108.097 1.419 RESID 71 (G): CA 45.032 45.032 44.833 0.199 RESID 71 (G): H 7.968 7.968 7.523 0.445 RESID 72 (P): HA 4.711 4.711 4.424 0.287 RESID 72 (P): CA 63.297 63.297 62.224 1.073 RESID 72 (P): CB 31.744 31.744 31.306 0.438 RESID 73 (E): N 117.720 117.720 126.695 -8.975 RESID 73 (E): HA 3.899 3.899 4.059 -0.160 RESID 73 (E): CA 58.736 58.736 58.656 0.081 RESID 73 (E): CB 28.863 28.863 29.580 -0.717 RESID 73 (E): H 8.586 8.586 8.416 0.170 RESID 74 (K): N 116.974 116.974 118.824 -1.850 RESID 74 (K): HA 4.389 4.389 4.400 -0.011 RESID 74 (K): CA 55.185 55.185 54.757 0.428 RESID 74 (K): CB 34.087 34.087 30.918 3.169 RESID 74 (K): H 7.505 7.505 8.222 -0.717 RESID 75 (V): N 117.309 117.309 123.428 -6.119 RESID 75 (V): HA 4.313 4.313 4.221 0.092 RESID 75 (V): CA 62.045 62.045 61.240 0.805 RESID 75 (V): CB 31.984 31.984 32.359 -0.375 RESID 75 (V): H 7.402 7.402 7.436 -0.034 RESID 76 (P): HA 4.562 4.562 4.537 0.025 RESID 76 (P): CA 61.687 61.687 62.843 -1.156 RESID 76 (P): CB 31.731 31.731 32.512 -0.781 RESID 77 (V): N 120.870 120.870 121.871 -1.001 RESID 77 (V): HA 3.828 3.828 4.201 -0.373 RESID 77 (V): CA 65.838 65.838 64.274 1.564 RESID 77 (V): CB 31.387 31.387 31.771 -0.384 RESID 77 (V): H 8.473 8.473 8.843 -0.370 RESID 78 (I): HA 3.852 3.852 3.865 -0.013 RESID 78 (I): CA 61.125 61.125 63.962 -2.837 RESID 78 (I): CB 37.135 37.135 36.952 0.183 RESID 78 (I): H 8.388 8.388 7.967 0.421 RESID 79 (A): N 123.960 123.960 122.655 1.305 RESID 79 (A): HA 3.890 3.890 4.071 -0.181 RESID 79 (A): CA 54.889 54.889 54.763 0.126 RESID 79 (A): CB 17.623 17.623 18.188 -0.565 RESID 79 (A): H 7.953 7.953 8.033 -0.080 RESID 80 (F): N 114.330 114.330 114.540 -0.210 RESID 80 (F): HA 4.431 4.431 4.598 -0.167 RESID 80 (F): CA 61.312 61.312 59.893 1.419 RESID 80 (F): CB 37.656 37.656 39.068 -1.412 RESID 80 (F): H 7.499 7.499 8.295 -0.796 RESID 81 (S): N 115.971 115.971 114.567 1.404 RESID 81 (S): HA 4.206 4.206 4.487 -0.281 RESID 81 (S): CA 58.432 58.432 60.134 -1.702 RESID 81 (S): CB 63.575 63.575 63.479 0.096 RESID 81 (S): H 8.225 8.225 7.614 0.611 RESID 82 (Y): N 121.997 121.997 122.742 -0.745 RESID 82 (Y): HA 4.447 4.447 4.368 0.079 RESID 82 (Y): CA 55.885 55.885 60.531 -4.646 RESID 82 (Y): CB 37.838 37.838 38.980 -1.142 RESID 82 (Y): H 8.378 8.378 7.630 0.748 RESID 83 (W): N 120.268 120.268 121.254 -0.986 RESID 83 (W): CA 57.393 57.393 62.394 -5.001 RESID 83 (W): CB 28.894 28.894 29.955 -1.061 RESID 83 (W): H 8.546 8.546 9.557 -1.011 RESID 84 (N): HA 4.220 4.220 4.328 -0.108 RESID 84 (N): CA 56.629 56.629 56.730 -0.101 RESID 84 (N): CB 39.065 39.065 37.755 1.310 RESID 85 (L): HA 4.046 4.046 4.109 -0.063 RESID 85 (L): CA 58.142 58.142 57.073 1.069 RESID 85 (L): CB 41.692 41.692 41.764 -0.072 RESID 86 (I): N 117.000 117.000 120.602 -3.602 RESID 86 (I): HA 3.446 3.446 3.491 -0.045 RESID 86 (I): CA 61.283 61.283 63.753 -2.470 RESID 86 (I): CB 34.412 34.412 36.034 -1.622 RESID 86 (I): H 7.882 7.882 7.747 0.135 RESID 87 (K): HA 3.226 3.226 3.739 -0.513 RESID 87 (K): CA 59.996 59.996 58.919 1.077 RESID 87 (K): CB 31.050 31.050 31.624 -0.574 RESID 88 (E): N 116.404 116.404 117.517 -1.113 RESID 88 (E): HA 3.847 3.847 4.156 -0.309 RESID 88 (E): CA 58.911 58.911 58.316 0.595 RESID 88 (E): CB 28.969 28.969 29.628 -0.659 RESID 88 (E): H 7.689 7.689 7.464 0.225 RESID 89 (L): N 118.193 118.193 121.768 -3.575 RESID 89 (L): HA 3.889 3.889 4.078 -0.189 RESID 89 (L): CA 57.963 57.963 57.074 0.889 RESID 89 (L): CB 41.300 41.300 41.969 -0.669 RESID 89 (L): H 7.415 7.415 7.860 -0.445 RESID 90 (I): N 115.471 115.471 120.536 -5.065 RESID 90 (I): HA 3.418 3.418 3.608 -0.190 RESID 90 (I): CA 64.908 64.908 64.048 0.860 RESID 90 (I): CB 37.594 37.594 37.489 0.105 RESID 90 (I): H 7.718 7.718 7.648 0.070 RESID 91 (D): HA 3.720 3.720 4.361 -0.641 RESID 91 (D): CA 57.664 57.664 57.218 0.446 RESID 91 (D): CB 40.532 40.532 40.816 -0.284 RESID 92 (K): N 119.253 119.253 118.260 0.993 RESID 92 (K): CA 58.897 58.897 57.249 1.647 RESID 92 (K): CB 31.988 31.988 32.469 -0.481 RESID 92 (K): H 7.869 7.869 7.712 0.157 RESID 93 (K): HA 4.531 4.531 3.929 0.602 RESID 93 (K): CA 55.258 55.258 59.149 -3.891 RESID 93 (K): CB 32.169 32.169 32.244 -0.075 RESID 94 (E): N 116.729 116.729 119.164 -2.435 RESID 94 (E): HA 4.133 4.133 4.144 -0.011 RESID 94 (E): CA 59.319 59.319 58.228 1.091 RESID 94 (E): CB 27.375 27.375 28.829 -1.454 RESID 94 (E): H 8.393 8.393 7.890 0.503 RESID 95 (V): N 121.696 121.696 117.650 4.046 RESID 95 (V): HA 4.482 4.482 3.867 0.615 RESID 95 (V): CA 66.721 66.721 63.658 3.063 RESID 95 (V): CB 33.894 33.894 32.372 1.522 RESID 95 (V): H 7.923 7.923 7.745 0.178 RESID 97 (P): HA 4.358 4.358 4.789 -0.431 RESID 97 (P): CA 62.607 62.607 62.103 0.504 RESID 97 (P): CB 31.874 31.874 32.827 -0.953 RESID 98 (Q): N 117.731 117.731 119.218 -1.487 RESID 98 (Q): HA 3.925 3.925 4.075 -0.150 RESID 98 (Q): CA 58.608 58.608 58.384 0.224 RESID 98 (Q): CB 28.521 28.521 27.824 0.697 RESID 98 (Q): H 8.359 8.359 8.804 -0.445 RESID 99 (V): N 121.326 121.326 117.820 3.506 RESID 99 (V): HA 3.420 3.420 3.793 -0.373 RESID 99 (V): CA 66.404 66.404 65.276 1.128 RESID 99 (V): CB 31.619 31.619 31.467 0.152 RESID 99 (V): H 7.901 7.901 8.165 -0.264 RESID 100 (M): N 120.447 120.447 116.352 4.095 RESID 100 (M): HA 3.812 3.812 4.357 -0.545 RESID 100 (M): CA 59.297 59.297 57.971 1.326 RESID 100 (M): CB 32.099 32.099 33.181 -1.083 RESID 100 (M): H 7.509 7.509 7.423 0.086 RESID 101 (A): N 119.458 119.458 121.371 -1.913 RESID 101 (A): HA 4.210 4.210 4.105 0.105 RESID 101 (A): CA 54.752 54.752 54.268 0.484 RESID 101 (A): CB 17.521 17.521 18.501 -0.980 RESID 101 (A): H 7.889 7.889 7.578 0.311 RESID 102 (A): N 119.627 119.627 121.327 -1.700 RESID 102 (A): HA 3.993 3.993 4.093 -0.100 RESID 102 (A): CA 54.888 54.888 54.573 0.315 RESID 102 (A): CB 17.344 17.344 18.304 -0.960 RESID 102 (A): H 7.563 7.563 8.303 -0.740 RESID 103 (V): N 122.690 122.690 118.281 4.409 RESID 103 (V): HA 4.073 4.073 3.797 0.276 RESID 103 (V): CA 61.685 61.685 65.439 -3.754 RESID 103 (V): CB 33.222 33.222 31.699 1.523 RESID 103 (V): H 8.828 8.828 8.014 0.814 RESID 104 (A): N 128.041 128.041 120.728 7.313 RESID 104 (A): HA 4.269 4.269 4.102 0.167 RESID 104 (A): CA 52.141 52.141 54.994 -2.853 RESID 104 (A): CB 18.940 18.940 18.405 0.535 RESID 104 (A): H 8.367 8.367 7.601 0.766 RESID 105 (Q): N 120.265 120.265 114.451 5.814 RESID 105 (Q): CA 56.931 56.931 57.166 -0.235 RESID 105 (Q): CB 29.020 29.020 29.217 -0.197 RESID 105 (Q): H 8.356 8.356 7.631 0.725 RESID 106 (T): HA 4.320 4.320 4.308 0.012 RESID 106 (T): CA 61.346 61.346 64.434 -3.088 RESID 106 (T): CB 69.293 69.293 69.339 -0.046 RESID 107 (E): N 122.706 122.706 120.231 2.475 RESID 107 (E): HA 4.182 4.182 4.229 -0.047 RESID 107 (E): CA 56.576 56.576 57.907 -1.331 RESID 107 (E): CB 29.936 29.936 31.069 -1.133 RESID 107 (E): H 8.404 8.404 7.596 0.808 RESID 108 (E): N 122.034 122.034 114.972 7.062 RESID 108 (E): HA 4.161 4.161 4.147 0.014 RESID 108 (E): CA 56.649 56.649 56.846 -0.197 RESID 108 (E): CB 29.676 29.676 29.585 0.091 RESID 108 (E): H 7.341 7.341 7.551 -0.209 RESID 109 (I): N 122.151 122.151 115.565 6.586 RESID 109 (I): HA 4.047 4.047 4.317 -0.270 RESID 109 (I): CA 61.565 61.565 62.484 -0.919 RESID 109 (I): CB 38.104 38.104 37.843 0.261 RESID 109 (I): H 8.058 8.058 8.789 -0.731 RESID 110 (L): N 122.427 122.427 120.011 2.416 RESID 110 (L): HA 4.276 4.276 4.240 0.036 RESID 110 (L): CA 55.151 55.151 55.924 -0.773 RESID 110 (L): CB 32.255 32.255 41.724 -9.469 RESID 110 (L): H 8.194 8.194 8.165 0.029 RESID 111 (K): HA 4.247 4.247 4.182 0.065 RESID 111 (K): CA 56.137 56.137 56.822 -0.685 RESID 111 (K): CB 32.569 32.569 31.492 1.077 RESID 112 (S): N 116.453 116.453 112.402 4.051 RESID 112 (S): HA 4.175 4.175 4.051 0.124 RESID 112 (S): CA 58.311 58.311 59.227 -0.916 RESID 112 (S): CB 63.441 63.441 62.286 1.155 RESID 112 (S): H 8.204 8.204 8.042 0.162 RESID 113 (N): N 119.747 119.747 114.943 4.804 RESID 113 (N): HA 4.644 4.644 4.399 0.245 RESID 113 (N): CA 53.645 53.645 54.887 -1.242 RESID 113 (N): CB 38.646 38.646 38.083 0.563 RESID 113 (N): H 7.944 7.944 8.643 -0.699 RESID 114 (S): N 115.433 115.433 109.362 6.071 RESID 114 (S): HA 4.336 4.336 4.579 -0.243 RESID 114 (S): CA 58.711 58.711 59.066 -0.355 RESID 114 (S): CB 63.308 63.308 65.464 -2.156 RESID 114 (S): H 7.962 7.962 7.754 0.208 RESID 115 (Q): N 121.682 121.682 120.842 0.840 RESID 115 (Q): HA 4.274 4.274 4.659 -0.385 RESID 115 (Q): CA 56.193 56.193 54.745 1.448 RESID 115 (Q): CB 28.807 28.807 31.748 -2.941 RESID 115 (Q): H 8.207 8.207 8.107 0.100 RESID 116 (T): N 114.715 114.715 109.527 5.188 RESID 116 (T): HA 4.225 4.225 4.569 -0.344 RESID 116 (T): CA 62.109 62.109 59.372 2.737 RESID 116 (T): CB 69.336 69.336 71.401 -2.065 RESID 116 (T): H 8.062 8.062 7.872 0.190 RESID 117 (D): N 122.602 122.602 122.730 -0.128 RESID 117 (D): HA 4.568 4.568 4.060 0.508 RESID 117 (D): CA 54.204 54.204 56.511 -2.307 RESID 117 (D): CB 40.665 40.665 39.605 1.060 RESID 117 (D): H 8.065 8.065 8.869 -0.804 RESID 118 (L): N 122.140 122.140 119.317 2.823 RESID 118 (L): HA 4.155 4.155 3.958 0.197 RESID 118 (L): CA 55.423 55.423 55.672 -0.249 RESID 118 (L): CB 41.873 41.873 41.787 0.086 RESID 118 (L): H 8.085 8.085 7.799 0.286 RESID 119 (E): N 119.672 119.672 115.089 4.583 RESID 119 (E): HA 4.068 4.068 3.567 0.501 RESID 119 (E): CA 56.565 56.565 57.494 -0.929 RESID 119 (E): CB 29.572 29.572 28.357 1.215 RESID 119 (E): H 8.143 8.143 7.582 0.561 RESID 120 (H): N 118.301 118.301 119.762 -1.461 RESID 120 (H): CA 55.883 55.883 54.866 1.017 RESID 120 (H): CB 29.270 29.270 28.722 0.548 RESID 120 (H): H 8.107 8.107 7.135 0.972 RESID 121 (H): HA 4.008 4.008 4.597 -0.589 RESID 121 (H): CA 55.166 55.166 56.743 -1.577 RESID 121 (H): CB 28.759 28.759 28.325 0.434 RESID 122 (H): N 122.407 122.407 123.399 -0.992 RESID 122 (H): HA 4.218 4.218 4.712 -0.494 RESID 122 (H): CA 56.081 56.081 53.759 2.322 RESID 122 (H): CB 29.371 29.371 33.088 -3.717 RESID 122 (H): H 8.489 8.489 8.481 0.008 RESID 123 (H): N 122.868 122.868 120.596 2.272 RESID 123 (H): HA 4.387 4.387 4.438 -0.051 RESID 123 (H): CA 56.310 56.310 56.704 -0.394 RESID 123 (H): CB 29.502 29.502 29.214 0.288 RESID 123 (H): H 8.596 8.596 8.646 -0.050 RESID 124 (H): N 123.734 123.734 125.268 -1.534 RESID 124 (H): HA 4.557 4.557 4.830 -0.273 RESID 124 (H): CA 55.385 55.385 54.577 0.808 RESID 124 (H): CB 29.358 29.358 27.842 1.516 RESID 124 (H): H 8.255 8.255 8.291 -0.036 N HA C CA CB H RESID 4 (E): -1.271 0.491 ----- 0.175 0.020 -1.419 RESID 5 (L): -7.471 -0.502 ----- 0.189 -1.091 -0.065 RESID 6 (S): -3.548 -0.035 ----- -1.531 0.779 0.017 RESID 7 (Q): -5.329 -0.228 ----- -0.134 0.098 0.674 RESID 8 (H): ----- -0.199 ----- -0.737 -0.850 ----- RESID 9 (E): 1.055 -0.376 ----- 1.514 -0.307 -0.837 RESID 10 (R): -1.557 0.052 ----- -1.343 -1.083 0.779 RESID 11 (Y): 2.297 -0.043 ----- -0.743 -0.494 -1.198 RESID 12 (V): -0.633 -0.543 ----- 0.633 -0.188 0.468 RESID 13 (E): -0.519 0.124 ----- 0.125 -0.006 0.354 RESID 14 (Q): -0.095 -0.326 ----- 0.941 1.108 -0.429 RESID 15 (L): 2.845 -0.261 ----- 1.806 -0.334 -0.019 RESID 16 (K): ----- -0.180 ----- -0.227 -0.173 ----- RESID 17 (Q): -0.827 -0.127 ----- -0.551 -0.605 -0.225 RESID 18 (A): -2.731 -0.357 ----- 0.002 -1.194 0.316 RESID 19 (L): -0.932 -0.282 ----- 0.504 -1.059 -0.194 RESID 20 (K): -3.416 -0.153 ----- -0.279 -2.068 0.172 RESID 21 (T): 4.440 -0.099 ----- 0.057 0.462 -0.816 RESID 22 (R): -0.683 -0.120 ----- -1.567 -1.710 -0.278 RESID 23 (G): 1.401 ----- ----- 0.903 ----- 0.241 RESID 24 (V): -6.139 0.238 ----- -0.891 2.970 -0.226 RESID 25 (K): 6.051 0.405 ----- -1.581 0.126 0.386 RESID 26 (V): 0.704 -0.145 ----- -1.092 -0.049 -1.122 RESID 27 (K): -1.842 -0.035 ----- 0.153 -2.910 0.514 RESID 28 (Y): ----- -0.445 ----- -2.446 2.037 ----- RESID 29 (A): -6.891 -0.503 ----- -0.110 -0.799 -0.484 RESID 30 (D): -2.045 -0.331 ----- 0.195 0.200 -1.909 RESID 31 (L): 3.718 -0.786 ----- 0.175 -1.541 -0.216 RESID 32 (L): 4.291 -0.646 ----- 0.037 -1.406 0.779 RESID 33 (K): -2.161 -0.266 ----- -0.185 -0.149 -0.570 RESID 34 (F): -3.715 ----- ----- -4.485 2.325 -0.727 RESID 35 (F): ----- -0.326 ----- -0.247 -2.417 ----- RESID 36 (D): 0.442 -0.225 ----- 0.057 -1.374 -0.541 RESID 37 (F): 0.393 0.102 ----- -2.022 1.024 -0.602 RESID 38 (V): -0.458 -0.740 ----- 0.453 -0.922 0.325 RESID 39 (K): ----- -0.529 ----- 0.777 -0.152 ----- RESID 40 (D): ----- -0.203 ----- 0.509 -1.171 ----- RESID 41 (I): 2.575 0.015 ----- -2.498 -0.526 0.945 RESID 42 (C): 1.284 ----- ----- -0.349 0.608 -0.401 RESID 43 (P): ----- 0.132 ----- 0.409 -1.038 ----- RESID 44 (W): -2.893 -0.083 ----- -1.842 -1.439 -1.129 RESID 45 (F): 6.837 -1.029 ----- 7.942 -3.484 -0.045 RESID 46 (P): ----- -0.261 ----- -0.170 -1.227 ----- RESID 47 (Q): -1.778 -0.152 ----- 0.037 0.468 -2.172 RESID 48 (E): -1.505 -0.169 ----- 1.454 -1.205 -0.515 RESID 49 (G): -3.109 ----- ----- 1.252 ----- -0.497 RESID 50 (T): 0.992 -0.320 ----- 1.048 -0.392 0.207 RESID 51 (I): ----- -0.138 ----- -1.934 -3.905 ----- RESID 52 (D): -2.320 -0.113 ----- -1.038 -1.546 -0.928 RESID 53 (I): 1.282 -0.404 ----- 0.259 -2.059 -0.180 RESID 54 (K): 1.700 -0.057 ----- -0.051 -0.482 0.008 RESID 55 (R): 1.315 0.255 ----- 0.678 -0.158 0.079 RESID 56 (W): -1.293 0.362 ----- -0.346 0.859 -0.335 RESID 57 (R): 1.834 1.284 ----- 1.849 0.284 1.338 RESID 58 (R): 1.723 ----- ----- 0.191 -0.274 0.054 RESID 59 (V): ----- 0.051 ----- -0.017 -0.660 0.199 RESID 60 (G): -0.497 ----- ----- -1.141 ----- -0.730 RESID 61 (D): 0.475 -0.190 ----- -0.419 -1.241 0.142 RESID 62 (C): 2.375 0.241 ----- -1.218 -0.287 0.237 RESID 63 (F): 1.106 -0.024 ----- -2.800 -1.343 0.953 RESID 64 (Q): -1.492 0.230 ----- 0.368 0.016 -0.262 RESID 65 (D): -1.851 0.093 ----- 0.192 -1.187 -0.134 RESID 66 (Y): 1.711 0.551 ----- -0.889 -0.086 -0.559 RESID 67 (Y): 4.706 -0.231 ----- -0.105 0.222 0.907 RESID 68 (N): 1.987 -0.121 ----- -0.489 0.044 0.192 RESID 69 (T): -0.939 -0.240 ----- 0.150 1.188 -0.243 RESID 70 (F): -0.769 0.234 ----- -0.024 2.683 1.269 RESID 71 (G): 1.419 ----- ----- 0.199 ----- 0.445 RESID 72 (P): ----- 0.287 ----- 1.073 0.438 ----- RESID 73 (E): -8.975 -0.160 ----- 0.081 -0.717 0.170 RESID 74 (K): -1.850 -0.011 ----- 0.428 3.169 -0.717 RESID 75 (V): -6.119 0.092 ----- 0.805 -0.375 -0.034 RESID 76 (P): ----- 0.025 ----- -1.156 -0.781 ----- RESID 77 (V): -1.001 -0.373 ----- 1.564 -0.384 -0.370 RESID 78 (I): ----- -0.013 ----- -2.837 0.183 0.421 RESID 79 (A): 1.305 -0.181 ----- 0.126 -0.565 -0.080 RESID 80 (F): -0.210 -0.167 ----- 1.419 -1.412 -0.796 RESID 81 (S): 1.404 -0.281 ----- -1.702 0.096 0.611 RESID 82 (Y): -0.745 0.079 ----- -4.646 -1.142 0.748 RESID 83 (W): -0.986 ----- ----- -5.001 -1.061 -1.011 RESID 84 (N): ----- -0.108 ----- -0.101 1.310 ----- RESID 85 (L): ----- -0.063 ----- 1.069 -0.072 ----- RESID 86 (I): -3.602 -0.045 ----- -2.470 -1.622 0.135 RESID 87 (K): ----- -0.513 ----- 1.077 -0.574 ----- RESID 88 (E): -1.113 -0.309 ----- 0.595 -0.659 0.225 RESID 89 (L): -3.575 -0.189 ----- 0.889 -0.669 -0.445 RESID 90 (I): -5.065 -0.190 ----- 0.860 0.105 0.070 RESID 91 (D): ----- -0.641 ----- 0.446 -0.284 ----- RESID 92 (K): 0.993 ----- ----- 1.647 -0.481 0.157 RESID 93 (K): ----- 0.602 ----- -3.891 -0.075 ----- RESID 94 (E): -2.435 -0.011 ----- 1.091 -1.454 0.503 RESID 95 (V): 4.046 0.615 ----- 3.063 1.522 0.178 RESID 97 (P): ----- -0.431 ----- 0.504 -0.953 ----- RESID 98 (Q): -1.487 -0.150 ----- 0.224 0.697 -0.445 RESID 99 (V): 3.506 -0.373 ----- 1.128 0.152 -0.264 RESID 100 (M): 4.095 -0.545 ----- 1.326 -1.083 0.086 RESID 101 (A): -1.913 0.105 ----- 0.484 -0.980 0.311 RESID 102 (A): -1.700 -0.100 ----- 0.315 -0.960 -0.740 RESID 103 (V): 4.409 0.276 ----- -3.754 1.523 0.814 RESID 104 (A): 7.313 0.167 ----- -2.853 0.535 0.766 RESID 105 (Q): 5.814 ----- ----- -0.235 -0.197 0.725 RESID 106 (T): ----- 0.012 ----- -3.088 -0.046 ----- RESID 107 (E): 2.475 -0.047 ----- -1.331 -1.133 0.808 RESID 108 (E): 7.062 0.014 ----- -0.197 0.091 -0.209 RESID 109 (I): 6.586 -0.270 ----- -0.919 0.261 -0.731 RESID 110 (L): 2.416 0.036 ----- -0.773 -9.469 0.029 RESID 111 (K): ----- 0.065 ----- -0.685 1.077 ----- RESID 112 (S): 4.051 0.124 ----- -0.916 1.155 0.162 RESID 113 (N): 4.804 0.245 ----- -1.242 0.563 -0.699 RESID 114 (S): 6.071 -0.243 ----- -0.355 -2.156 0.208 RESID 115 (Q): 0.840 -0.385 ----- 1.448 -2.941 0.100 RESID 116 (T): 5.188 -0.344 ----- 2.737 -2.065 0.190 RESID 117 (D): -0.128 0.508 ----- -2.307 1.060 -0.804 RESID 118 (L): 2.823 0.197 ----- -0.249 0.086 0.286 RESID 119 (E): 4.583 0.501 ----- -0.929 1.215 0.561 RESID 120 (H): -1.461 ----- ----- 1.017 0.548 0.972 RESID 121 (H): ----- -0.589 ----- -1.577 0.434 ----- RESID 122 (H): -0.992 -0.494 ----- 2.322 -3.717 0.008 RESID 123 (H): 2.272 -0.051 ----- -0.394 0.288 -0.050 RESID 124 (H): -1.534 -0.273 ----- 0.808 1.516 -0.036 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 99 Average Difference: -0.292 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 114 Average Difference: 0.107 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.644 ppm Count: 121 Average Difference: 0.192 +/- 1.639 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 117 Average Difference: 0.425 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 101 Average Difference: 0.051 +/- 0.641 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.820 1.540 RESID 3 (Q): HA 3.888 3.888 4.325 -0.437 RESID 3 (Q): CA 58.742 58.742 57.356 1.386 RESID 3 (Q): CB 28.383 28.383 28.876 -0.493 RESID 3 (Q): H 9.398 9.398 8.558 0.840 RESID 4 (E): N 119.689 119.689 119.409 0.280 RESID 4 (E): HA 4.674 4.674 4.236 0.438 RESID 4 (E): CA 57.807 57.807 57.437 0.370 RESID 4 (E): CB 28.700 28.700 28.204 0.496 RESID 4 (E): H 7.464 7.464 8.862 -1.398 RESID 5 (L): N 114.872 114.872 122.856 -7.984 RESID 5 (L): HA 3.701 3.701 4.052 -0.351 RESID 5 (L): CA 57.738 57.738 58.447 -0.709 RESID 5 (L): CB 40.815 40.815 41.941 -1.125 RESID 5 (L): H 8.206 8.206 7.584 0.622 RESID 6 (S): N 109.762 109.762 113.457 -3.695 RESID 6 (S): HA 4.092 4.092 4.145 -0.053 RESID 6 (S): CA 60.415 60.415 61.640 -1.225 RESID 6 (S): CB 63.391 63.391 62.617 0.774 RESID 6 (S): H 8.253 8.253 8.243 0.010 RESID 7 (Q): N 117.498 117.498 122.650 -5.152 RESID 7 (Q): HA 3.955 3.955 4.171 -0.216 RESID 7 (Q): CA 58.425 58.425 58.827 -0.402 RESID 7 (Q): CB 28.739 28.739 28.724 0.015 RESID 7 (Q): H 8.673 8.673 7.614 1.059 RESID 8 (H): HA 3.797 3.797 4.444 -0.647 RESID 8 (H): CA 59.055 59.055 59.464 -0.409 RESID 8 (H): CB 29.109 29.109 30.181 -1.072 RESID 9 (E): N 120.354 120.354 119.978 0.376 RESID 9 (E): HA 3.959 3.959 4.121 -0.162 RESID 9 (E): CA 60.258 60.258 59.737 0.520 RESID 9 (E): CB 29.227 29.227 29.669 -0.442 RESID 9 (E): H 7.690 7.690 8.582 -0.892 RESID 10 (R): N 118.753 118.753 119.813 -1.060 RESID 10 (R): HA 4.099 4.099 4.106 -0.007 RESID 10 (R): CA 58.221 58.221 58.760 -0.539 RESID 10 (R): CB 29.095 29.095 29.999 -0.904 RESID 10 (R): H 8.928 8.928 8.121 0.807 RESID 11 (Y): N 121.288 121.288 119.871 1.417 RESID 11 (Y): HA 4.189 4.189 4.290 -0.101 RESID 11 (Y): CA 61.236 61.236 62.568 -1.332 RESID 11 (Y): CB 37.861 37.861 38.560 -0.699 RESID 11 (Y): H 7.562 7.562 8.566 -1.004 RESID 12 (V): N 119.304 119.304 119.601 -0.297 RESID 12 (V): HA 3.083 3.083 3.776 -0.693 RESID 12 (V): CA 66.835 66.835 66.690 0.145 RESID 12 (V): CB 31.099 31.099 31.788 -0.689 RESID 12 (V): H 8.075 8.075 8.012 0.063 RESID 13 (E): N 119.685 119.685 119.432 0.253 RESID 13 (E): HA 4.155 4.155 4.077 0.078 RESID 13 (E): CA 59.425 59.425 59.243 0.182 RESID 13 (E): CB 29.188 29.188 28.912 0.276 RESID 13 (E): H 8.278 8.278 7.885 0.393 RESID 14 (Q): N 119.682 119.682 120.153 -0.471 RESID 14 (Q): HA 3.656 3.656 4.093 -0.437 RESID 14 (Q): CA 59.969 59.969 58.632 1.337 RESID 14 (Q): CB 29.673 29.673 28.238 1.435 RESID 14 (Q): H 7.653 7.653 8.216 -0.563 RESID 15 (L): N 121.000 121.000 119.575 1.425 RESID 15 (L): HA 3.921 3.921 4.073 -0.152 RESID 15 (L): CA 58.455 58.455 57.973 0.482 RESID 15 (L): CB 40.760 40.760 41.215 -0.455 RESID 15 (L): H 8.402 8.402 8.785 -0.383 RESID 16 (K): HA 3.696 3.696 3.923 -0.227 RESID 16 (K): CA 60.258 60.258 60.362 -0.104 RESID 16 (K): CB 32.135 32.135 32.334 -0.199 RESID 17 (Q): N 117.558 117.558 118.558 -1.000 RESID 17 (Q): HA 3.887 3.887 4.097 -0.210 RESID 17 (Q): CA 58.442 58.442 58.743 -0.301 RESID 17 (Q): CB 28.045 28.045 28.771 -0.726 RESID 17 (Q): H 7.849 7.849 7.799 0.050 RESID 18 (A): N 120.288 120.288 123.221 -2.933 RESID 18 (A): HA 3.788 3.788 4.188 -0.400 RESID 18 (A): CA 54.893 54.893 54.939 -0.046 RESID 18 (A): CB 17.396 17.396 18.668 -1.272 RESID 18 (A): H 8.504 8.504 8.418 0.086 RESID 19 (L): N 116.974 116.974 118.097 -1.123 RESID 19 (L): HA 3.759 3.759 4.073 -0.314 RESID 19 (L): CA 57.552 57.552 57.056 0.495 RESID 19 (L): CB 40.693 40.693 41.795 -1.102 RESID 19 (L): H 8.143 8.143 8.453 -0.310 RESID 20 (K): N 117.776 117.776 121.182 -3.406 RESID 20 (K): HA 3.955 3.955 4.080 -0.125 RESID 20 (K): CA 59.544 59.544 59.785 -0.241 RESID 20 (K): CB 30.486 30.486 32.522 -2.036 RESID 20 (K): H 8.340 8.340 8.066 0.274 RESID 21 (T): N 116.373 116.373 111.707 4.666 RESID 21 (T): HA 4.107 4.107 4.178 -0.071 RESID 21 (T): CA 64.611 64.611 64.672 -0.061 RESID 21 (T): CB 68.811 68.811 68.613 0.198 RESID 21 (T): H 7.302 7.302 7.850 -0.548 RESID 22 (R): N 118.647 118.647 120.143 -1.496 RESID 22 (R): HA 4.362 4.362 4.476 -0.114 RESID 22 (R): CA 54.065 54.065 55.323 -1.258 RESID 22 (R): CB 29.528 29.528 31.324 -1.796 RESID 22 (R): H 7.290 7.290 7.658 -0.368 RESID 23 (G): N 108.637 108.637 107.786 0.851 RESID 23 (G): CA 46.112 46.112 45.534 0.578 RESID 23 (G): H 7.881 7.881 7.774 0.107 RESID 24 (V): N 117.390 117.390 124.093 -6.703 RESID 24 (V): HA 4.014 4.014 3.822 0.192 RESID 24 (V): CA 61.668 61.668 62.892 -1.224 RESID 24 (V): CB 32.372 32.372 29.181 3.191 RESID 24 (V): H 7.333 7.333 7.524 -0.191 RESID 25 (K): N 127.322 127.322 120.534 6.788 RESID 25 (K): HA 4.332 4.332 3.924 0.408 RESID 25 (K): CA 55.762 55.762 57.579 -1.817 RESID 25 (K): CB 31.761 31.761 31.524 0.237 RESID 25 (K): H 8.722 8.722 8.360 0.362 RESID 26 (V): N 120.568 120.568 119.749 0.819 RESID 26 (V): HA 4.078 4.078 4.214 -0.136 RESID 26 (V): CA 60.665 60.665 61.646 -0.981 RESID 26 (V): CB 33.647 33.647 33.866 -0.219 RESID 26 (V): H 7.119 7.119 8.239 -1.120 RESID 27 (K): N 125.675 125.675 126.955 -1.280 RESID 27 (K): HA 4.326 4.326 4.347 -0.021 RESID 27 (K): CA 55.411 55.411 55.154 0.257 RESID 27 (K): CB 31.959 31.959 35.108 -3.150 RESID 27 (K): H 8.570 8.570 8.045 0.525 RESID 28 (Y): HA 4.017 4.017 4.476 -0.459 RESID 28 (Y): CA 56.412 56.412 58.848 -2.436 RESID 28 (Y): CB 40.840 40.840 38.725 2.115 RESID 29 (A): N 120.743 120.743 128.615 -7.872 RESID 29 (A): HA 3.668 3.668 4.138 -0.470 RESID 29 (A): CA 54.678 54.678 55.103 -0.425 RESID 29 (A): CB 18.000 18.000 19.182 -1.182 RESID 29 (A): H 8.323 8.323 8.796 -0.473 RESID 30 (D): N 117.202 117.202 117.976 -0.774 RESID 30 (D): HA 4.281 4.281 4.423 -0.142 RESID 30 (D): CA 56.553 56.553 56.111 0.442 RESID 30 (D): CB 39.807 39.807 39.978 -0.171 RESID 30 (D): H 6.872 6.872 8.714 -1.842 RESID 31 (L): N 122.273 122.273 118.448 3.825 RESID 31 (L): HA 3.546 3.546 4.320 -0.774 RESID 31 (L): CA 56.725 56.725 56.523 0.202 RESID 31 (L): CB 40.658 40.658 42.190 -1.532 RESID 31 (L): H 7.433 7.433 7.646 -0.213 RESID 32 (L): N 123.376 123.376 120.155 3.221 RESID 32 (L): HA 3.615 3.615 4.191 -0.576 RESID 32 (L): CA 58.096 58.096 58.234 -0.138 RESID 32 (L): CB 40.542 40.542 41.954 -1.412 RESID 32 (L): H 8.727 8.727 7.837 0.890 RESID 33 (K): N 118.078 118.078 119.603 -1.525 RESID 33 (K): HA 4.213 4.213 4.166 0.047 RESID 33 (K): CA 59.098 59.098 58.990 0.108 RESID 33 (K): CB 31.890 31.890 31.724 0.166 RESID 33 (K): H 7.149 7.149 7.467 -0.318 RESID 34 (F): N 117.398 117.398 121.332 -3.934 RESID 34 (F): CA 56.695 56.695 62.106 -5.411 RESID 34 (F): CB 41.219 41.219 39.301 1.918 RESID 34 (F): H 7.633 7.633 8.560 -0.927 RESID 35 (F): HA 3.793 3.793 4.037 -0.244 RESID 35 (F): CA 61.592 61.592 61.916 -0.324 RESID 35 (F): CB 37.014 37.014 39.141 -2.127 RESID 36 (D): N 120.136 120.136 120.083 0.053 RESID 36 (D): HA 4.096 4.096 4.300 -0.204 RESID 36 (D): CA 56.941 56.941 57.641 -0.700 RESID 36 (D): CB 39.104 39.104 40.191 -1.087 RESID 36 (D): H 8.330 8.330 8.520 -0.190 RESID 37 (F): N 121.883 121.883 119.458 2.425 RESID 37 (F): HA 4.258 4.258 4.429 -0.171 RESID 37 (F): CA 59.698 59.698 60.824 -1.126 RESID 37 (F): CB 40.185 40.185 38.778 1.407 RESID 37 (F): H 7.794 7.794 8.378 -0.584 RESID 38 (V): N 118.525 118.525 118.522 0.003 RESID 38 (V): HA 3.039 3.039 3.572 -0.533 RESID 38 (V): CA 66.882 66.882 65.947 0.936 RESID 38 (V): CB 30.688 30.688 30.828 -0.140 RESID 38 (V): H 8.262 8.262 8.202 0.060 RESID 39 (K): HA 3.456 3.456 3.920 -0.464 RESID 39 (K): CA 59.054 59.054 58.963 0.091 RESID 39 (K): CB 31.696 31.696 32.030 -0.334 RESID 40 (D): HA 4.445 4.445 4.434 0.011 RESID 40 (D): CA 56.985 56.985 55.881 1.104 RESID 40 (D): CB 40.692 40.692 41.462 -0.770 RESID 41 (I): N 120.641 120.641 119.043 1.598 RESID 41 (I): HA 4.025 4.025 4.219 -0.194 RESID 41 (I): CA 61.652 61.652 65.122 -3.470 RESID 41 (I): CB 38.064 38.064 39.330 -1.266 RESID 41 (I): H 8.788 8.788 8.174 0.614 RESID 42 (C): N 117.896 117.896 116.416 1.480 RESID 42 (C): CA 56.172 56.172 55.869 0.303 RESID 42 (C): CB 28.324 28.324 29.651 -1.327 RESID 42 (C): H 7.180 7.180 7.670 -0.490 RESID 43 (P): HA 4.315 4.315 4.119 0.196 RESID 43 (P): CA 65.003 65.003 64.533 0.470 RESID 43 (P): CB 30.715 30.715 30.997 -0.282 RESID 44 (W): N 113.823 113.823 115.986 -2.163 RESID 44 (W): HA 4.305 4.305 4.234 0.071 RESID 44 (W): CA 55.398 55.398 57.819 -2.421 RESID 44 (W): CB 27.811 27.811 29.029 -1.218 RESID 44 (W): H 6.591 6.591 7.800 -1.209 RESID 45 (F): N 123.100 123.100 115.886 7.214 RESID 45 (F): HA 4.001 4.001 4.995 -0.994 RESID 45 (F): CA 62.809 62.809 54.694 8.115 RESID 45 (F): CB 34.935 34.935 38.048 -3.114 RESID 45 (F): H 7.239 7.239 7.737 -0.498 RESID 46 (P): HA 4.012 4.012 4.176 -0.164 RESID 46 (P): CA 64.531 64.531 64.842 -0.311 RESID 46 (P): CB 30.487 30.487 31.766 -1.279 RESID 47 (Q): N 114.502 114.502 116.353 -1.851 RESID 47 (Q): HA 3.937 3.937 4.136 -0.199 RESID 47 (Q): CA 58.404 58.404 57.992 0.412 RESID 47 (Q): CB 28.320 28.320 27.601 0.719 RESID 47 (Q): H 6.518 6.518 8.571 -2.053 RESID 48 (E): N 117.358 117.358 119.154 -1.796 RESID 48 (E): HA 4.038 4.038 4.120 -0.082 RESID 48 (E): CA 58.172 58.172 57.188 0.985 RESID 48 (E): CB 28.954 28.954 29.988 -1.034 RESID 48 (E): H 7.318 7.318 7.873 -0.555 RESID 49 (G): N 105.534 105.534 108.575 -3.041 RESID 49 (G): CA 47.303 47.303 45.796 1.507 RESID 49 (G): H 7.296 7.296 7.716 -0.420 RESID 50 (T): N 114.069 114.069 112.658 1.411 RESID 50 (T): HA 4.234 4.234 4.298 -0.064 RESID 50 (T): CA 61.683 61.683 60.672 1.011 RESID 50 (T): CB 70.718 70.718 70.574 0.144 RESID 50 (T): H 7.597 7.597 7.713 -0.116 RESID 51 (I): HA 4.125 4.125 4.160 -0.035 RESID 51 (I): CA 59.870 59.870 60.770 -0.901 RESID 51 (I): CB 35.288 35.288 38.793 -3.505 RESID 52 (D): N 121.791 121.791 126.665 -4.874 RESID 52 (D): HA 4.623 4.623 4.916 -0.293 RESID 52 (D): CA 51.732 51.732 53.010 -1.278 RESID 52 (D): CB 42.461 42.461 44.337 -1.876 RESID 52 (D): H 7.168 7.168 8.339 -1.171 RESID 53 (I): N 119.537 119.537 119.525 0.012 RESID 53 (I): HA 4.135 4.135 4.432 -0.297 RESID 53 (I): CA 61.796 61.796 62.451 -0.655 RESID 53 (I): CB 37.815 37.815 39.143 -1.328 RESID 53 (I): H 8.336 8.336 8.478 -0.142 RESID 54 (K): N 123.592 123.592 121.872 1.720 RESID 54 (K): HA 4.105 4.105 4.127 -0.022 RESID 54 (K): CA 59.972 59.972 59.979 -0.007 RESID 54 (K): CB 31.748 31.748 31.855 -0.107 RESID 54 (K): H 8.104 8.104 8.490 -0.386 RESID 55 (R): N 120.511 120.511 119.978 0.533 RESID 55 (R): HA 4.301 4.301 4.174 0.127 RESID 55 (R): CA 59.903 59.903 59.612 0.291 RESID 55 (R): CB 30.056 30.056 30.043 0.013 RESID 55 (R): H 9.196 9.196 8.389 0.807 RESID 56 (W): N 120.681 120.681 121.150 -0.469 RESID 56 (W): HA 4.703 4.703 4.665 0.038 RESID 56 (W): CA 59.406 59.406 60.594 -1.188 RESID 56 (W): CB 30.014 30.014 29.241 0.773 RESID 56 (W): H 8.899 8.899 8.255 0.644 RESID 57 (R): N 122.115 122.115 118.941 3.174 RESID 57 (R): HA 4.407 4.407 4.105 0.302 RESID 57 (R): CA 60.027 60.027 59.606 0.421 RESID 57 (R): CB 29.786 29.786 29.977 -0.192 RESID 57 (R): H 9.210 9.210 8.623 0.587 RESID 58 (R): N 120.918 120.918 119.675 1.243 RESID 58 (R): CA 59.845 59.845 59.502 0.343 RESID 58 (R): CB 29.729 29.729 30.156 -0.427 RESID 58 (R): H 7.640 7.640 7.776 -0.136 RESID 59 (V): HA 3.764 3.764 3.837 -0.073 RESID 59 (V): CA 66.000 66.000 65.411 0.589 RESID 59 (V): CB 30.832 30.832 31.053 -0.221 RESID 59 (V): H 7.916 7.916 7.791 0.125 RESID 60 (G): N 106.856 106.856 107.643 -0.787 RESID 60 (G): CA 46.081 46.081 47.108 -1.027 RESID 60 (G): H 7.623 7.623 8.317 -0.694 RESID 61 (D): N 123.308 123.308 122.332 0.976 RESID 61 (D): HA 4.225 4.225 4.549 -0.324 RESID 61 (D): CA 56.800 56.800 56.867 -0.067 RESID 61 (D): CB 39.484 39.484 40.684 -1.200 RESID 61 (D): H 8.203 8.203 8.032 0.171 RESID 62 (C): N 120.841 120.841 118.610 2.231 RESID 62 (C): HA 4.238 4.238 4.100 0.138 RESID 62 (C): CA 62.950 62.950 64.219 -1.269 RESID 62 (C): CB 26.503 26.503 27.072 -0.569 RESID 62 (C): H 7.795 7.795 7.692 0.103 RESID 63 (F): N 119.763 119.763 120.324 -0.561 RESID 63 (F): HA 4.278 4.278 4.229 0.049 RESID 63 (F): CA 58.657 58.657 61.650 -2.993 RESID 63 (F): CB 36.990 36.990 39.423 -2.433 RESID 63 (F): H 8.647 8.647 8.011 0.636 RESID 64 (Q): N 118.578 118.578 119.279 -0.701 RESID 64 (Q): HA 4.308 4.308 4.103 0.205 RESID 64 (Q): CA 59.333 59.333 58.999 0.334 RESID 64 (Q): CB 28.579 28.579 28.496 0.083 RESID 64 (Q): H 8.261 8.261 8.463 -0.202 RESID 65 (D): N 119.534 119.534 121.628 -2.094 RESID 65 (D): HA 4.484 4.484 4.352 0.132 RESID 65 (D): CA 57.329 57.329 56.951 0.378 RESID 65 (D): CB 39.671 39.671 40.898 -1.227 RESID 65 (D): H 8.338 8.338 8.398 -0.060 RESID 66 (Y): N 123.600 123.600 122.115 1.485 RESID 66 (Y): HA 4.502 4.502 3.790 0.712 RESID 66 (Y): CA 61.231 61.231 61.949 -0.718 RESID 66 (Y): CB 38.433 38.433 38.290 0.143 RESID 66 (Y): H 7.804 7.804 8.174 -0.370 RESID 67 (Y): N 122.825 122.825 117.735 5.090 RESID 67 (Y): HA 3.997 3.997 3.944 0.053 RESID 67 (Y): CA 61.903 61.903 61.385 0.518 RESID 67 (Y): CB 38.946 38.946 38.398 0.548 RESID 67 (Y): H 9.100 9.100 8.118 0.982 RESID 68 (N): N 118.826 118.826 117.091 1.735 RESID 68 (N): HA 4.283 4.283 4.289 -0.006 RESID 68 (N): CA 55.432 55.432 55.977 -0.545 RESID 68 (N): CB 37.876 37.876 38.277 -0.401 RESID 68 (N): H 8.853 8.853 8.483 0.370 RESID 69 (T): N 114.242 114.242 115.094 -0.852 RESID 69 (T): HA 3.837 3.837 3.973 -0.136 RESID 69 (T): CA 65.328 65.328 65.099 0.229 RESID 69 (T): CB 69.249 69.249 68.319 0.930 RESID 69 (T): H 7.847 7.847 7.879 -0.032 RESID 70 (F): N 117.970 117.970 118.556 -0.586 RESID 70 (F): HA 4.564 4.564 4.353 0.211 RESID 70 (F): CA 58.242 58.242 57.672 0.570 RESID 70 (F): CB 41.074 41.074 38.258 2.817 RESID 70 (F): H 8.489 8.489 7.093 1.396 RESID 71 (G): N 109.516 109.516 108.197 1.319 RESID 71 (G): CA 45.032 45.032 44.823 0.209 RESID 71 (G): H 7.968 7.968 7.491 0.477 RESID 72 (P): HA 4.711 4.711 4.380 0.331 RESID 72 (P): CA 63.297 63.297 62.194 1.103 RESID 72 (P): CB 31.744 31.744 31.178 0.566 RESID 73 (E): N 117.720 117.720 126.250 -8.530 RESID 73 (E): HA 3.899 3.899 4.077 -0.178 RESID 73 (E): CA 58.736 58.736 58.457 0.279 RESID 73 (E): CB 28.863 28.863 29.652 -0.789 RESID 73 (E): H 8.586 8.586 8.381 0.205 RESID 74 (K): N 116.974 116.974 119.177 -2.203 RESID 74 (K): HA 4.389 4.389 4.364 0.025 RESID 74 (K): CA 55.185 55.185 54.834 0.351 RESID 74 (K): CB 34.087 34.087 30.961 3.126 RESID 74 (K): H 7.505 7.505 8.135 -0.630 RESID 75 (V): N 117.309 117.309 124.187 -6.878 RESID 75 (V): HA 4.313 4.313 4.183 0.130 RESID 75 (V): CA 62.045 62.045 60.198 1.847 RESID 75 (V): CB 31.984 31.984 32.182 -0.199 RESID 75 (V): H 7.402 7.402 7.371 0.031 RESID 76 (P): HA 4.562 4.562 4.590 -0.028 RESID 76 (P): CA 61.687 61.687 62.744 -1.057 RESID 76 (P): CB 31.731 31.731 32.721 -0.990 RESID 77 (V): N 120.870 120.870 121.091 -0.221 RESID 77 (V): HA 3.828 3.828 4.151 -0.323 RESID 77 (V): CA 65.838 65.838 64.212 1.626 RESID 77 (V): CB 31.387 31.387 32.038 -0.651 RESID 77 (V): H 8.473 8.473 8.823 -0.350 RESID 78 (I): HA 3.852 3.852 3.835 0.017 RESID 78 (I): CA 61.125 61.125 63.881 -2.756 RESID 78 (I): CB 37.135 37.135 36.970 0.165 RESID 78 (I): H 8.388 8.388 7.946 0.442 RESID 79 (A): N 123.960 123.960 123.753 0.207 RESID 79 (A): HA 3.890 3.890 4.060 -0.170 RESID 79 (A): CA 54.889 54.889 54.562 0.327 RESID 79 (A): CB 17.623 17.623 18.097 -0.474 RESID 79 (A): H 7.953 7.953 8.134 -0.181 RESID 80 (F): N 114.330 114.330 115.311 -0.981 RESID 80 (F): HA 4.431 4.431 4.500 -0.069 RESID 80 (F): CA 61.312 61.312 59.953 1.359 RESID 80 (F): CB 37.656 37.656 39.283 -1.627 RESID 80 (F): H 7.499 7.499 8.148 -0.649 RESID 81 (S): N 115.971 115.971 114.495 1.476 RESID 81 (S): HA 4.206 4.206 4.426 -0.220 RESID 81 (S): CA 58.432 58.432 59.737 -1.305 RESID 81 (S): CB 63.575 63.575 63.429 0.146 RESID 81 (S): H 8.225 8.225 7.987 0.238 RESID 82 (Y): N 121.997 121.997 122.834 -0.837 RESID 82 (Y): HA 4.447 4.447 4.468 -0.021 RESID 82 (Y): CA 55.885 55.885 58.145 -2.260 RESID 82 (Y): CB 37.838 37.838 37.434 0.404 RESID 82 (Y): H 8.378 8.378 7.372 1.006 RESID 83 (W): N 120.268 120.268 121.702 -1.434 RESID 83 (W): CA 57.393 57.393 59.441 -2.048 RESID 83 (W): CB 28.894 28.894 28.426 0.468 RESID 83 (W): H 8.546 8.546 8.884 -0.338 RESID 84 (N): HA 4.220 4.220 3.635 0.585 RESID 84 (N): CA 56.629 56.629 55.974 0.655 RESID 84 (N): CB 39.065 39.065 37.918 1.147 RESID 85 (L): HA 4.046 4.046 3.949 0.097 RESID 85 (L): CA 58.142 58.142 56.900 1.242 RESID 85 (L): CB 41.692 41.692 41.781 -0.089 RESID 86 (I): N 117.000 117.000 119.245 -2.245 RESID 86 (I): HA 3.446 3.446 3.363 0.083 RESID 86 (I): CA 61.283 61.283 63.541 -2.258 RESID 86 (I): CB 34.412 34.412 35.934 -1.522 RESID 86 (I): H 7.882 7.882 7.768 0.114 RESID 87 (K): HA 3.226 3.226 3.938 -0.712 RESID 87 (K): CA 59.996 59.996 59.283 0.713 RESID 87 (K): CB 31.050 31.050 32.039 -0.989 RESID 88 (E): N 116.404 116.404 117.774 -1.370 RESID 88 (E): HA 3.847 3.847 4.318 -0.471 RESID 88 (E): CA 58.911 58.911 58.178 0.733 RESID 88 (E): CB 28.969 28.969 28.730 0.239 RESID 88 (E): H 7.689 7.689 7.694 -0.005 RESID 89 (L): N 118.193 118.193 121.134 -2.941 RESID 89 (L): HA 3.889 3.889 4.168 -0.279 RESID 89 (L): CA 57.963 57.963 57.294 0.670 RESID 89 (L): CB 41.300 41.300 41.990 -0.690 RESID 89 (L): H 7.415 7.415 7.467 -0.052 RESID 90 (I): N 115.471 115.471 120.259 -4.788 RESID 90 (I): HA 3.418 3.418 3.654 -0.236 RESID 90 (I): CA 64.908 64.908 64.026 0.882 RESID 90 (I): CB 37.594 37.594 37.544 0.050 RESID 90 (I): H 7.718 7.718 7.484 0.234 RESID 91 (D): HA 3.720 3.720 4.477 -0.757 RESID 91 (D): CA 57.664 57.664 56.936 0.728 RESID 91 (D): CB 40.532 40.532 40.026 0.506 RESID 92 (K): N 119.253 119.253 118.721 0.532 RESID 92 (K): CA 58.897 58.897 56.221 2.676 RESID 92 (K): CB 31.988 31.988 31.488 0.500 RESID 92 (K): H 7.869 7.869 7.595 0.274 RESID 93 (K): HA 4.531 4.531 4.021 0.510 RESID 93 (K): CA 55.258 55.258 59.093 -3.835 RESID 93 (K): CB 32.169 32.169 31.812 0.357 RESID 94 (E): N 116.729 116.729 120.662 -3.933 RESID 94 (E): HA 4.133 4.133 4.076 0.057 RESID 94 (E): CA 59.319 59.319 59.135 0.184 RESID 94 (E): CB 27.375 27.375 29.338 -1.963 RESID 94 (E): H 8.393 8.393 7.768 0.625 RESID 95 (V): N 121.696 121.696 116.924 4.772 RESID 95 (V): HA 4.482 4.482 3.882 0.600 RESID 95 (V): CA 66.721 66.721 63.541 3.180 RESID 95 (V): CB 33.894 33.894 32.434 1.460 RESID 95 (V): H 7.923 7.923 7.753 0.170 RESID 97 (P): HA 4.358 4.358 4.690 -0.332 RESID 97 (P): CA 62.607 62.607 62.317 0.290 RESID 97 (P): CB 31.874 31.874 32.473 -0.599 RESID 98 (Q): N 117.731 117.731 119.607 -1.876 RESID 98 (Q): HA 3.925 3.925 4.029 -0.104 RESID 98 (Q): CA 58.608 58.608 58.578 0.030 RESID 98 (Q): CB 28.521 28.521 27.868 0.653 RESID 98 (Q): H 8.359 8.359 8.830 -0.471 RESID 99 (V): N 121.326 121.326 117.796 3.530 RESID 99 (V): HA 3.420 3.420 3.748 -0.328 RESID 99 (V): CA 66.404 66.404 65.585 0.819 RESID 99 (V): CB 31.619 31.619 30.993 0.626 RESID 99 (V): H 7.901 7.901 8.158 -0.257 RESID 100 (M): N 120.447 120.447 116.058 4.389 RESID 100 (M): HA 3.812 3.812 4.354 -0.542 RESID 100 (M): CA 59.297 59.297 58.152 1.145 RESID 100 (M): CB 32.099 32.099 33.133 -1.034 RESID 100 (M): H 7.509 7.509 7.506 0.003 RESID 101 (A): N 119.458 119.458 121.496 -2.038 RESID 101 (A): HA 4.210 4.210 4.261 -0.051 RESID 101 (A): CA 54.752 54.752 54.206 0.545 RESID 101 (A): CB 17.521 17.521 18.439 -0.918 RESID 101 (A): H 7.889 7.889 7.613 0.276 RESID 102 (A): N 119.627 119.627 121.933 -2.306 RESID 102 (A): HA 3.993 3.993 4.156 -0.163 RESID 102 (A): CA 54.888 54.888 54.736 0.152 RESID 102 (A): CB 17.344 17.344 18.413 -1.069 RESID 102 (A): H 7.563 7.563 8.411 -0.848 RESID 103 (V): N 122.690 122.690 118.382 4.308 RESID 103 (V): HA 4.073 4.073 3.927 0.146 RESID 103 (V): CA 61.685 61.685 65.895 -4.210 RESID 103 (V): CB 33.222 33.222 31.140 2.083 RESID 103 (V): H 8.828 8.828 7.492 1.336 RESID 104 (A): N 128.041 128.041 118.441 9.600 RESID 104 (A): HA 4.269 4.269 4.276 -0.007 RESID 104 (A): CA 52.141 52.141 53.755 -1.614 RESID 104 (A): CB 18.940 18.940 18.273 0.667 RESID 104 (A): H 8.367 8.367 7.455 0.912 RESID 105 (Q): N 120.265 120.265 115.345 4.920 RESID 105 (Q): CA 56.931 56.931 56.608 0.323 RESID 105 (Q): CB 29.020 29.020 30.879 -1.859 RESID 105 (Q): H 8.356 8.356 7.834 0.522 RESID 106 (T): HA 4.320 4.320 4.454 -0.134 RESID 106 (T): CA 61.346 61.346 63.437 -2.091 RESID 106 (T): CB 69.293 69.293 69.631 -0.338 RESID 107 (E): N 122.706 122.706 120.425 2.281 RESID 107 (E): HA 4.182 4.182 4.183 -0.001 RESID 107 (E): CA 56.576 56.576 58.449 -1.873 RESID 107 (E): CB 29.936 29.936 30.755 -0.819 RESID 107 (E): H 8.404 8.404 7.627 0.777 RESID 108 (E): N 122.034 122.034 115.876 6.158 RESID 108 (E): HA 4.161 4.161 3.968 0.193 RESID 108 (E): CA 56.649 56.649 56.980 -0.331 RESID 108 (E): CB 29.676 29.676 29.512 0.164 RESID 108 (E): H 7.341 7.341 8.272 -0.931 RESID 109 (I): N 122.151 122.151 116.623 5.528 RESID 109 (I): HA 4.047 4.047 4.152 -0.105 RESID 109 (I): CA 61.565 61.565 63.414 -1.849 RESID 109 (I): CB 38.104 38.104 38.122 -0.018 RESID 109 (I): H 8.058 8.058 8.727 -0.669 RESID 110 (L): N 122.427 122.427 120.045 2.382 RESID 110 (L): HA 4.276 4.276 4.184 0.092 RESID 110 (L): CA 55.151 55.151 56.030 -0.879 RESID 110 (L): CB 32.255 32.255 40.795 -8.540 RESID 110 (L): H 8.194 8.194 8.096 0.098 RESID 111 (K): HA 4.247 4.247 3.945 0.302 RESID 111 (K): CA 56.137 56.137 58.469 -2.332 RESID 111 (K): CB 32.569 32.569 32.114 0.455 RESID 112 (S): N 116.453 116.453 110.721 5.732 RESID 112 (S): HA 4.175 4.175 4.033 0.142 RESID 112 (S): CA 58.311 58.311 60.613 -2.302 RESID 112 (S): CB 63.441 63.441 62.895 0.546 RESID 112 (S): H 8.204 8.204 8.177 0.027 RESID 113 (N): N 119.747 119.747 115.252 4.495 RESID 113 (N): HA 4.644 4.644 4.845 -0.201 RESID 113 (N): CA 53.645 53.645 52.253 1.392 RESID 113 (N): CB 38.646 38.646 39.314 -0.668 RESID 113 (N): H 7.944 7.944 7.469 0.475 RESID 114 (S): N 115.433 115.433 113.475 1.958 RESID 114 (S): HA 4.336 4.336 4.360 -0.024 RESID 114 (S): CA 58.711 58.711 59.692 -0.981 RESID 114 (S): CB 63.308 63.308 63.311 -0.003 RESID 114 (S): H 7.962 7.962 8.421 -0.459 RESID 115 (Q): N 121.682 121.682 120.675 1.007 RESID 115 (Q): HA 4.274 4.274 4.354 -0.080 RESID 115 (Q): CA 56.193 56.193 56.076 0.117 RESID 115 (Q): CB 28.807 28.807 30.108 -1.302 RESID 115 (Q): H 8.207 8.207 8.503 -0.296 RESID 116 (T): N 114.715 114.715 105.536 9.179 RESID 116 (T): HA 4.225 4.225 4.765 -0.540 RESID 116 (T): CA 62.109 62.109 60.249 1.860 RESID 116 (T): CB 69.336 69.336 72.440 -3.104 RESID 116 (T): H 8.062 8.062 7.476 0.586 RESID 117 (D): N 122.602 122.602 123.810 -1.208 RESID 117 (D): HA 4.568 4.568 4.258 0.310 RESID 117 (D): CA 54.204 54.204 56.920 -2.716 RESID 117 (D): CB 40.665 40.665 40.741 -0.076 RESID 117 (D): H 8.065 8.065 8.780 -0.715 RESID 118 (L): N 122.140 122.140 117.117 5.023 RESID 118 (L): HA 4.155 4.155 3.743 0.412 RESID 118 (L): CA 55.423 55.423 55.429 -0.006 RESID 118 (L): CB 41.873 41.873 41.681 0.192 RESID 118 (L): H 8.085 8.085 7.956 0.129 RESID 119 (E): N 119.672 119.672 115.443 4.229 RESID 119 (E): HA 4.068 4.068 3.574 0.494 RESID 119 (E): CA 56.565 56.565 57.902 -1.337 RESID 119 (E): CB 29.572 29.572 28.146 1.426 RESID 119 (E): H 8.143 8.143 7.700 0.443 RESID 120 (H): N 118.301 118.301 117.944 0.357 RESID 120 (H): CA 55.883 55.883 53.663 2.220 RESID 120 (H): CB 29.270 29.270 29.933 -0.663 RESID 120 (H): H 8.107 8.107 7.332 0.775 RESID 121 (H): HA 4.008 4.008 4.461 -0.453 RESID 121 (H): CA 55.166 55.166 56.282 -1.116 RESID 121 (H): CB 28.759 28.759 28.257 0.502 RESID 122 (H): N 122.407 122.407 121.074 1.333 RESID 122 (H): HA 4.218 4.218 4.675 -0.457 RESID 122 (H): CA 56.081 56.081 53.291 2.790 RESID 122 (H): CB 29.371 29.371 32.894 -3.523 RESID 122 (H): H 8.489 8.489 8.314 0.175 RESID 123 (H): N 122.868 122.868 120.198 2.670 RESID 123 (H): HA 4.387 4.387 4.265 0.122 RESID 123 (H): CA 56.310 56.310 56.807 -0.497 RESID 123 (H): CB 29.502 29.502 29.262 0.240 RESID 123 (H): H 8.596 8.596 8.563 0.033 RESID 124 (H): N 123.734 123.734 125.592 -1.858 RESID 124 (H): HA 4.557 4.557 4.820 -0.263 RESID 124 (H): CA 55.385 55.385 54.311 1.074 RESID 124 (H): CB 29.358 29.358 28.095 1.263 RESID 124 (H): H 8.255 8.255 7.826 0.429 N HA C CA CB H RESID 4 (E): 0.280 0.438 ----- 0.370 0.496 -1.398 RESID 5 (L): -7.984 -0.351 ----- -0.709 -1.125 0.622 RESID 6 (S): -3.695 -0.053 ----- -1.225 0.774 0.010 RESID 7 (Q): -5.152 -0.216 ----- -0.402 0.015 1.059 RESID 8 (H): ----- -0.647 ----- -0.409 -1.072 ----- RESID 9 (E): 0.376 -0.162 ----- 0.520 -0.442 -0.892 RESID 10 (R): -1.060 -0.007 ----- -0.539 -0.904 0.807 RESID 11 (Y): 1.417 -0.101 ----- -1.332 -0.699 -1.004 RESID 12 (V): -0.297 -0.693 ----- 0.145 -0.689 0.063 RESID 13 (E): 0.253 0.078 ----- 0.182 0.276 0.393 RESID 14 (Q): -0.471 -0.437 ----- 1.337 1.435 -0.563 RESID 15 (L): 1.425 -0.152 ----- 0.482 -0.455 -0.383 RESID 16 (K): ----- -0.227 ----- -0.104 -0.199 ----- RESID 17 (Q): -1.000 -0.210 ----- -0.301 -0.726 0.050 RESID 18 (A): -2.933 -0.400 ----- -0.046 -1.272 0.086 RESID 19 (L): -1.123 -0.314 ----- 0.495 -1.102 -0.310 RESID 20 (K): -3.406 -0.125 ----- -0.241 -2.036 0.274 RESID 21 (T): 4.666 -0.071 ----- -0.061 0.198 -0.548 RESID 22 (R): -1.496 -0.114 ----- -1.258 -1.796 -0.368 RESID 23 (G): 0.851 ----- ----- 0.578 ----- 0.107 RESID 24 (V): -6.703 0.192 ----- -1.224 3.191 -0.191 RESID 25 (K): 6.788 0.408 ----- -1.817 0.237 0.362 RESID 26 (V): 0.819 -0.136 ----- -0.981 -0.219 -1.120 RESID 27 (K): -1.280 -0.021 ----- 0.257 -3.150 0.525 RESID 28 (Y): ----- -0.459 ----- -2.436 2.115 ----- RESID 29 (A): -7.872 -0.470 ----- -0.425 -1.182 -0.473 RESID 30 (D): -0.774 -0.142 ----- 0.442 -0.171 -1.842 RESID 31 (L): 3.825 -0.774 ----- 0.202 -1.532 -0.213 RESID 32 (L): 3.221 -0.576 ----- -0.138 -1.412 0.890 RESID 33 (K): -1.525 0.047 ----- 0.108 0.166 -0.318 RESID 34 (F): -3.934 ----- ----- -5.411 1.918 -0.927 RESID 35 (F): ----- -0.244 ----- -0.324 -2.127 ----- RESID 36 (D): 0.053 -0.204 ----- -0.700 -1.087 -0.190 RESID 37 (F): 2.425 -0.171 ----- -1.126 1.407 -0.584 RESID 38 (V): 0.003 -0.533 ----- 0.936 -0.140 0.060 RESID 39 (K): ----- -0.464 ----- 0.091 -0.334 ----- RESID 40 (D): ----- 0.011 ----- 1.104 -0.770 ----- RESID 41 (I): 1.598 -0.194 ----- -3.470 -1.266 0.614 RESID 42 (C): 1.480 ----- ----- 0.303 -1.327 -0.490 RESID 43 (P): ----- 0.196 ----- 0.470 -0.282 ----- RESID 44 (W): -2.163 0.071 ----- -2.421 -1.218 -1.209 RESID 45 (F): 7.214 -0.994 ----- 8.115 -3.114 -0.498 RESID 46 (P): ----- -0.164 ----- -0.311 -1.279 ----- RESID 47 (Q): -1.851 -0.199 ----- 0.412 0.719 -2.053 RESID 48 (E): -1.796 -0.082 ----- 0.985 -1.034 -0.555 RESID 49 (G): -3.041 ----- ----- 1.507 ----- -0.420 RESID 50 (T): 1.411 -0.064 ----- 1.011 0.144 -0.116 RESID 51 (I): ----- -0.035 ----- -0.901 -3.505 ----- RESID 52 (D): -4.874 -0.293 ----- -1.278 -1.876 -1.171 RESID 53 (I): 0.012 -0.297 ----- -0.655 -1.328 -0.142 RESID 54 (K): 1.720 -0.022 ----- -0.007 -0.107 -0.386 RESID 55 (R): 0.533 0.127 ----- 0.291 0.013 0.807 RESID 56 (W): -0.469 0.038 ----- -1.188 0.773 0.644 RESID 57 (R): 3.174 0.302 ----- 0.421 -0.192 0.587 RESID 58 (R): 1.243 ----- ----- 0.343 -0.427 -0.136 RESID 59 (V): ----- -0.073 ----- 0.589 -0.221 0.125 RESID 60 (G): -0.787 ----- ----- -1.027 ----- -0.694 RESID 61 (D): 0.976 -0.324 ----- -0.067 -1.200 0.171 RESID 62 (C): 2.231 0.138 ----- -1.269 -0.569 0.103 RESID 63 (F): -0.561 0.049 ----- -2.993 -2.433 0.636 RESID 64 (Q): -0.701 0.205 ----- 0.334 0.083 -0.202 RESID 65 (D): -2.094 0.132 ----- 0.378 -1.227 -0.060 RESID 66 (Y): 1.485 0.712 ----- -0.718 0.143 -0.370 RESID 67 (Y): 5.090 0.053 ----- 0.518 0.548 0.982 RESID 68 (N): 1.735 -0.006 ----- -0.545 -0.401 0.370 RESID 69 (T): -0.852 -0.136 ----- 0.229 0.930 -0.032 RESID 70 (F): -0.586 0.211 ----- 0.570 2.817 1.396 RESID 71 (G): 1.319 ----- ----- 0.209 ----- 0.477 RESID 72 (P): ----- 0.331 ----- 1.103 0.566 ----- RESID 73 (E): -8.530 -0.178 ----- 0.279 -0.789 0.205 RESID 74 (K): -2.203 0.025 ----- 0.351 3.126 -0.630 RESID 75 (V): -6.878 0.130 ----- 1.847 -0.199 0.031 RESID 76 (P): ----- -0.028 ----- -1.057 -0.990 ----- RESID 77 (V): -0.221 -0.323 ----- 1.626 -0.651 -0.350 RESID 78 (I): ----- 0.017 ----- -2.756 0.165 0.442 RESID 79 (A): 0.207 -0.170 ----- 0.327 -0.474 -0.181 RESID 80 (F): -0.981 -0.069 ----- 1.359 -1.627 -0.649 RESID 81 (S): 1.476 -0.220 ----- -1.305 0.146 0.238 RESID 82 (Y): -0.837 -0.021 ----- -2.260 0.404 1.006 RESID 83 (W): -1.434 ----- ----- -2.048 0.468 -0.338 RESID 84 (N): ----- 0.585 ----- 0.655 1.147 ----- RESID 85 (L): ----- 0.097 ----- 1.242 -0.089 ----- RESID 86 (I): -2.245 0.083 ----- -2.258 -1.522 0.114 RESID 87 (K): ----- -0.712 ----- 0.713 -0.989 ----- RESID 88 (E): -1.370 -0.471 ----- 0.733 0.239 -0.005 RESID 89 (L): -2.941 -0.279 ----- 0.670 -0.690 -0.052 RESID 90 (I): -4.788 -0.236 ----- 0.882 0.050 0.234 RESID 91 (D): ----- -0.757 ----- 0.728 0.506 ----- RESID 92 (K): 0.532 ----- ----- 2.676 0.500 0.274 RESID 93 (K): ----- 0.510 ----- -3.835 0.357 ----- RESID 94 (E): -3.933 0.057 ----- 0.184 -1.963 0.625 RESID 95 (V): 4.772 0.600 ----- 3.180 1.460 0.170 RESID 97 (P): ----- -0.332 ----- 0.290 -0.599 ----- RESID 98 (Q): -1.876 -0.104 ----- 0.030 0.653 -0.471 RESID 99 (V): 3.530 -0.328 ----- 0.819 0.626 -0.257 RESID 100 (M): 4.389 -0.542 ----- 1.145 -1.034 0.003 RESID 101 (A): -2.038 -0.051 ----- 0.545 -0.918 0.276 RESID 102 (A): -2.306 -0.163 ----- 0.152 -1.069 -0.848 RESID 103 (V): 4.308 0.146 ----- -4.210 2.083 1.336 RESID 104 (A): 9.600 -0.007 ----- -1.614 0.667 0.912 RESID 105 (Q): 4.920 ----- ----- 0.323 -1.859 0.522 RESID 106 (T): ----- -0.134 ----- -2.091 -0.338 ----- RESID 107 (E): 2.281 -0.001 ----- -1.873 -0.819 0.777 RESID 108 (E): 6.158 0.193 ----- -0.331 0.164 -0.931 RESID 109 (I): 5.528 -0.105 ----- -1.849 -0.018 -0.669 RESID 110 (L): 2.382 0.092 ----- -0.879 -8.540 0.098 RESID 111 (K): ----- 0.302 ----- -2.332 0.455 ----- RESID 112 (S): 5.732 0.142 ----- -2.302 0.546 0.027 RESID 113 (N): 4.495 -0.201 ----- 1.392 -0.668 0.475 RESID 114 (S): 1.958 -0.024 ----- -0.981 -0.003 -0.459 RESID 115 (Q): 1.007 -0.080 ----- 0.117 -1.302 -0.296 RESID 116 (T): 9.179 -0.540 ----- 1.860 -3.104 0.586 RESID 117 (D): -1.208 0.310 ----- -2.716 -0.076 -0.715 RESID 118 (L): 5.023 0.412 ----- -0.006 0.192 0.129 RESID 119 (E): 4.229 0.494 ----- -1.337 1.426 0.443 RESID 120 (H): 0.357 ----- ----- 2.220 -0.663 0.775 RESID 121 (H): ----- -0.453 ----- -1.116 0.502 ----- RESID 122 (H): 1.333 -0.457 ----- 2.790 -3.523 0.175 RESID 123 (H): 2.670 0.122 ----- -0.497 0.240 0.033 RESID 124 (H): -1.858 -0.263 ----- 1.074 1.263 0.429 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 99 Average Difference: -0.294 +/- 3.478 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 114 Average Difference: 0.093 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.604 ppm Count: 121 Average Difference: 0.174 +/- 1.601 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 117 Average Difference: 0.396 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 101 Average Difference: 0.033 +/- 0.640 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.360 2.000 RESID 3 (Q): HA 3.888 3.888 4.324 -0.436 RESID 3 (Q): CA 58.742 58.742 57.046 1.696 RESID 3 (Q): CB 28.383 28.383 28.893 -0.510 RESID 3 (Q): H 9.398 9.398 8.577 0.821 RESID 4 (E): N 119.689 119.689 120.154 -0.465 RESID 4 (E): HA 4.674 4.674 4.178 0.496 RESID 4 (E): CA 57.807 57.807 57.520 0.287 RESID 4 (E): CB 28.700 28.700 29.335 -0.635 RESID 4 (E): H 7.464 7.464 8.815 -1.351 RESID 5 (L): N 114.872 114.872 121.897 -7.025 RESID 5 (L): HA 3.701 3.701 4.182 -0.481 RESID 5 (L): CA 57.738 57.738 57.845 -0.107 RESID 5 (L): CB 40.815 40.815 42.038 -1.223 RESID 5 (L): H 8.206 8.206 7.696 0.510 RESID 6 (S): N 109.762 109.762 113.472 -3.710 RESID 6 (S): HA 4.092 4.092 4.095 -0.003 RESID 6 (S): CA 60.415 60.415 61.738 -1.323 RESID 6 (S): CB 63.391 63.391 62.597 0.794 RESID 6 (S): H 8.253 8.253 7.836 0.417 RESID 7 (Q): N 117.498 117.498 122.290 -4.792 RESID 7 (Q): HA 3.955 3.955 4.182 -0.227 RESID 7 (Q): CA 58.425 58.425 57.988 0.437 RESID 7 (Q): CB 28.739 28.739 28.343 0.397 RESID 7 (Q): H 8.673 8.673 7.979 0.694 RESID 8 (H): HA 3.797 3.797 4.392 -0.595 RESID 8 (H): CA 59.055 59.055 59.683 -0.628 RESID 8 (H): CB 29.109 29.109 30.116 -1.007 RESID 9 (E): N 120.354 120.354 119.770 0.584 RESID 9 (E): HA 3.959 3.959 4.302 -0.343 RESID 9 (E): CA 60.258 60.258 58.638 1.620 RESID 9 (E): CB 29.227 29.227 29.309 -0.082 RESID 9 (E): H 7.690 7.690 8.421 -0.731 RESID 10 (R): N 118.753 118.753 120.217 -1.464 RESID 10 (R): HA 4.099 4.099 4.016 0.083 RESID 10 (R): CA 58.221 58.221 59.486 -1.265 RESID 10 (R): CB 29.095 29.095 30.125 -1.030 RESID 10 (R): H 8.928 8.928 7.768 1.160 RESID 11 (Y): N 121.288 121.288 119.900 1.388 RESID 11 (Y): HA 4.189 4.189 4.269 -0.080 RESID 11 (Y): CA 61.236 61.236 62.084 -0.848 RESID 11 (Y): CB 37.861 37.861 38.082 -0.221 RESID 11 (Y): H 7.562 7.562 8.495 -0.933 RESID 12 (V): N 119.304 119.304 119.623 -0.319 RESID 12 (V): HA 3.083 3.083 3.773 -0.690 RESID 12 (V): CA 66.835 66.835 66.086 0.749 RESID 12 (V): CB 31.099 31.099 31.311 -0.211 RESID 12 (V): H 8.075 8.075 7.450 0.625 RESID 13 (E): N 119.685 119.685 120.417 -0.732 RESID 13 (E): HA 4.155 4.155 4.063 0.092 RESID 13 (E): CA 59.425 59.425 59.511 -0.086 RESID 13 (E): CB 29.188 29.188 29.182 0.006 RESID 13 (E): H 8.278 8.278 7.886 0.392 RESID 14 (Q): N 119.682 119.682 120.339 -0.657 RESID 14 (Q): HA 3.656 3.656 4.079 -0.423 RESID 14 (Q): CA 59.969 59.969 58.656 1.313 RESID 14 (Q): CB 29.673 29.673 28.235 1.438 RESID 14 (Q): H 7.653 7.653 8.083 -0.430 RESID 15 (L): N 121.000 121.000 119.544 1.456 RESID 15 (L): HA 3.921 3.921 4.040 -0.119 RESID 15 (L): CA 58.455 58.455 58.030 0.425 RESID 15 (L): CB 40.760 40.760 41.398 -0.638 RESID 15 (L): H 8.402 8.402 8.598 -0.196 RESID 16 (K): HA 3.696 3.696 3.888 -0.192 RESID 16 (K): CA 60.258 60.258 60.344 -0.086 RESID 16 (K): CB 32.135 32.135 32.309 -0.174 RESID 17 (Q): N 117.558 117.558 118.267 -0.709 RESID 17 (Q): HA 3.887 3.887 4.036 -0.149 RESID 17 (Q): CA 58.442 58.442 58.968 -0.526 RESID 17 (Q): CB 28.045 28.045 28.698 -0.652 RESID 17 (Q): H 7.849 7.849 8.077 -0.228 RESID 18 (A): N 120.288 120.288 123.194 -2.906 RESID 18 (A): HA 3.788 3.788 4.180 -0.392 RESID 18 (A): CA 54.893 54.893 54.919 -0.026 RESID 18 (A): CB 17.396 17.396 18.656 -1.260 RESID 18 (A): H 8.504 8.504 8.396 0.108 RESID 19 (L): N 116.974 116.974 118.334 -1.360 RESID 19 (L): HA 3.759 3.759 4.024 -0.265 RESID 19 (L): CA 57.552 57.552 57.065 0.487 RESID 19 (L): CB 40.693 40.693 41.840 -1.147 RESID 19 (L): H 8.143 8.143 8.450 -0.307 RESID 20 (K): N 117.776 117.776 120.642 -2.866 RESID 20 (K): HA 3.955 3.955 4.084 -0.129 RESID 20 (K): CA 59.544 59.544 59.774 -0.230 RESID 20 (K): CB 30.486 30.486 32.550 -2.064 RESID 20 (K): H 8.340 8.340 8.156 0.184 RESID 21 (T): N 116.373 116.373 111.107 5.266 RESID 21 (T): HA 4.107 4.107 4.204 -0.097 RESID 21 (T): CA 64.611 64.611 64.297 0.314 RESID 21 (T): CB 68.811 68.811 68.571 0.240 RESID 21 (T): H 7.302 7.302 7.956 -0.654 RESID 22 (R): N 118.647 118.647 120.031 -1.384 RESID 22 (R): HA 4.362 4.362 4.451 -0.089 RESID 22 (R): CA 54.065 54.065 55.703 -1.638 RESID 22 (R): CB 29.528 29.528 30.908 -1.380 RESID 22 (R): H 7.290 7.290 7.593 -0.303 RESID 23 (G): N 108.637 108.637 108.832 -0.195 RESID 23 (G): CA 46.112 46.112 45.463 0.649 RESID 23 (G): H 7.881 7.881 7.672 0.209 RESID 24 (V): N 117.390 117.390 118.178 -0.788 RESID 24 (V): HA 4.014 4.014 4.276 -0.262 RESID 24 (V): CA 61.668 61.668 61.515 0.153 RESID 24 (V): CB 32.372 32.372 31.135 1.237 RESID 24 (V): H 7.333 7.333 7.692 -0.359 RESID 25 (K): N 127.322 127.322 118.391 8.931 RESID 25 (K): HA 4.332 4.332 3.970 0.362 RESID 25 (K): CA 55.762 55.762 57.367 -1.605 RESID 25 (K): CB 31.761 31.761 32.013 -0.252 RESID 25 (K): H 8.722 8.722 7.735 0.987 RESID 26 (V): N 120.568 120.568 119.587 0.981 RESID 26 (V): HA 4.078 4.078 4.169 -0.091 RESID 26 (V): CA 60.665 60.665 61.459 -0.794 RESID 26 (V): CB 33.647 33.647 34.134 -0.487 RESID 26 (V): H 7.119 7.119 8.018 -0.899 RESID 27 (K): N 125.675 125.675 126.536 -0.861 RESID 27 (K): HA 4.326 4.326 4.392 -0.066 RESID 27 (K): CA 55.411 55.411 55.528 -0.117 RESID 27 (K): CB 31.959 31.959 34.963 -3.004 RESID 27 (K): H 8.570 8.570 8.126 0.444 RESID 28 (Y): HA 4.017 4.017 4.468 -0.451 RESID 28 (Y): CA 56.412 56.412 58.839 -2.427 RESID 28 (Y): CB 40.840 40.840 38.773 2.067 RESID 29 (A): N 120.743 120.743 127.438 -6.695 RESID 29 (A): HA 3.668 3.668 4.253 -0.585 RESID 29 (A): CA 54.678 54.678 54.746 -0.068 RESID 29 (A): CB 18.000 18.000 19.191 -1.191 RESID 29 (A): H 8.323 8.323 8.726 -0.403 RESID 30 (D): N 117.202 117.202 117.077 0.125 RESID 30 (D): HA 4.281 4.281 4.516 -0.235 RESID 30 (D): CA 56.553 56.553 56.620 -0.067 RESID 30 (D): CB 39.807 39.807 39.136 0.671 RESID 30 (D): H 6.872 6.872 8.702 -1.830 RESID 31 (L): N 122.273 122.273 120.778 1.495 RESID 31 (L): HA 3.546 3.546 4.329 -0.783 RESID 31 (L): CA 56.725 56.725 56.876 -0.151 RESID 31 (L): CB 40.658 40.658 42.496 -1.838 RESID 31 (L): H 7.433 7.433 7.556 -0.123 RESID 32 (L): N 123.376 123.376 118.145 5.231 RESID 32 (L): HA 3.615 3.615 4.129 -0.514 RESID 32 (L): CA 58.096 58.096 57.920 0.175 RESID 32 (L): CB 40.542 40.542 41.783 -1.242 RESID 32 (L): H 8.727 8.727 7.834 0.893 RESID 33 (K): N 118.078 118.078 120.699 -2.621 RESID 33 (K): HA 4.213 4.213 4.328 -0.115 RESID 33 (K): CA 59.098 59.098 59.362 -0.264 RESID 33 (K): CB 31.890 31.890 32.234 -0.344 RESID 33 (K): H 7.149 7.149 7.645 -0.496 RESID 34 (F): N 117.398 117.398 120.882 -3.484 RESID 34 (F): CA 56.695 56.695 61.910 -5.215 RESID 34 (F): CB 41.219 41.219 39.081 2.138 RESID 34 (F): H 7.633 7.633 8.460 -0.827 RESID 35 (F): HA 3.793 3.793 4.118 -0.325 RESID 35 (F): CA 61.592 61.592 61.928 -0.336 RESID 35 (F): CB 37.014 37.014 39.228 -2.214 RESID 36 (D): N 120.136 120.136 120.240 -0.104 RESID 36 (D): HA 4.096 4.096 4.420 -0.324 RESID 36 (D): CA 56.941 56.941 57.682 -0.741 RESID 36 (D): CB 39.104 39.104 40.542 -1.438 RESID 36 (D): H 8.330 8.330 8.632 -0.302 RESID 37 (F): N 121.883 121.883 121.061 0.822 RESID 37 (F): HA 4.258 4.258 4.269 -0.011 RESID 37 (F): CA 59.698 59.698 61.586 -1.888 RESID 37 (F): CB 40.185 40.185 39.287 0.898 RESID 37 (F): H 7.794 7.794 8.569 -0.775 RESID 38 (V): N 118.525 118.525 118.908 -0.383 RESID 38 (V): HA 3.039 3.039 3.544 -0.505 RESID 38 (V): CA 66.882 66.882 66.570 0.312 RESID 38 (V): CB 30.688 30.688 31.444 -0.756 RESID 38 (V): H 8.262 8.262 7.993 0.269 RESID 39 (K): HA 3.456 3.456 3.956 -0.500 RESID 39 (K): CA 59.054 59.054 58.890 0.164 RESID 39 (K): CB 31.696 31.696 32.103 -0.407 RESID 40 (D): HA 4.445 4.445 4.363 0.082 RESID 40 (D): CA 56.985 56.985 55.895 1.090 RESID 40 (D): CB 40.692 40.692 41.140 -0.448 RESID 41 (I): N 120.641 120.641 118.693 1.948 RESID 41 (I): HA 4.025 4.025 3.929 0.096 RESID 41 (I): CA 61.652 61.652 64.362 -2.711 RESID 41 (I): CB 38.064 38.064 38.489 -0.424 RESID 41 (I): H 8.788 8.788 7.957 0.831 RESID 42 (C): N 117.896 117.896 116.364 1.532 RESID 42 (C): CA 56.172 56.172 56.107 0.065 RESID 42 (C): CB 28.324 28.324 29.359 -1.035 RESID 42 (C): H 7.180 7.180 7.403 -0.223 RESID 43 (P): HA 4.315 4.315 4.212 0.103 RESID 43 (P): CA 65.003 65.003 64.865 0.138 RESID 43 (P): CB 30.715 30.715 31.439 -0.724 RESID 44 (W): N 113.823 113.823 115.142 -1.319 RESID 44 (W): HA 4.305 4.305 4.608 -0.303 RESID 44 (W): CA 55.398 55.398 57.336 -1.938 RESID 44 (W): CB 27.811 27.811 29.275 -1.464 RESID 44 (W): H 6.591 6.591 8.210 -1.619 RESID 45 (F): N 123.100 123.100 119.611 3.489 RESID 45 (F): HA 4.001 4.001 4.620 -0.619 RESID 45 (F): CA 62.809 62.809 53.841 8.968 RESID 45 (F): CB 34.935 34.935 37.669 -2.734 RESID 45 (F): H 7.239 7.239 6.858 0.381 RESID 46 (P): HA 4.012 4.012 4.088 -0.076 RESID 46 (P): CA 64.531 64.531 64.708 -0.177 RESID 46 (P): CB 30.487 30.487 31.619 -1.132 RESID 47 (Q): N 114.502 114.502 117.076 -2.574 RESID 47 (Q): HA 3.937 3.937 3.874 0.063 RESID 47 (Q): CA 58.404 58.404 58.449 -0.045 RESID 47 (Q): CB 28.320 28.320 26.714 1.606 RESID 47 (Q): H 6.518 6.518 8.280 -1.762 RESID 48 (E): N 117.358 117.358 118.050 -0.692 RESID 48 (E): HA 4.038 4.038 4.221 -0.183 RESID 48 (E): CA 58.172 58.172 56.568 1.605 RESID 48 (E): CB 28.954 28.954 30.130 -1.176 RESID 48 (E): H 7.318 7.318 7.683 -0.365 RESID 49 (G): N 105.534 105.534 108.460 -2.926 RESID 49 (G): CA 47.303 47.303 45.726 1.577 RESID 49 (G): H 7.296 7.296 7.589 -0.293 RESID 50 (T): N 114.069 114.069 112.225 1.844 RESID 50 (T): HA 4.234 4.234 4.356 -0.122 RESID 50 (T): CA 61.683 61.683 61.032 0.651 RESID 50 (T): CB 70.718 70.718 70.638 0.080 RESID 50 (T): H 7.597 7.597 7.785 -0.188 RESID 51 (I): HA 4.125 4.125 4.407 -0.282 RESID 51 (I): CA 59.870 59.870 61.103 -1.233 RESID 51 (I): CB 35.288 35.288 39.725 -4.437 RESID 52 (D): N 121.791 121.791 124.603 -2.812 RESID 52 (D): HA 4.623 4.623 4.775 -0.152 RESID 52 (D): CA 51.732 51.732 52.770 -1.038 RESID 52 (D): CB 42.461 42.461 44.342 -1.881 RESID 52 (D): H 7.168 7.168 8.246 -1.078 RESID 53 (I): N 119.537 119.537 119.438 0.099 RESID 53 (I): HA 4.135 4.135 4.339 -0.204 RESID 53 (I): CA 61.796 61.796 61.739 0.057 RESID 53 (I): CB 37.815 37.815 39.926 -2.111 RESID 53 (I): H 8.336 8.336 8.458 -0.122 RESID 54 (K): N 123.592 123.592 121.999 1.593 RESID 54 (K): HA 4.105 4.105 4.036 0.069 RESID 54 (K): CA 59.972 59.972 60.103 -0.131 RESID 54 (K): CB 31.748 31.748 32.169 -0.421 RESID 54 (K): H 8.104 8.104 8.074 0.030 RESID 55 (R): N 120.511 120.511 119.006 1.505 RESID 55 (R): HA 4.301 4.301 4.050 0.251 RESID 55 (R): CA 59.903 59.903 59.437 0.466 RESID 55 (R): CB 30.056 30.056 30.162 -0.106 RESID 55 (R): H 9.196 9.196 8.765 0.431 RESID 56 (W): N 120.681 120.681 121.433 -0.752 RESID 56 (W): HA 4.703 4.703 4.467 0.236 RESID 56 (W): CA 59.406 59.406 60.633 -1.227 RESID 56 (W): CB 30.014 30.014 29.241 0.773 RESID 56 (W): H 8.899 8.899 8.080 0.819 RESID 57 (R): N 122.115 122.115 119.313 2.802 RESID 57 (R): HA 4.407 4.407 4.139 0.268 RESID 57 (R): CA 60.027 60.027 59.764 0.263 RESID 57 (R): CB 29.786 29.786 29.926 -0.140 RESID 57 (R): H 9.210 9.210 8.361 0.849 RESID 58 (R): N 120.918 120.918 119.783 1.135 RESID 58 (R): CA 59.845 59.845 59.182 0.663 RESID 58 (R): CB 29.729 29.729 29.993 -0.264 RESID 58 (R): H 7.640 7.640 7.737 -0.097 RESID 59 (V): HA 3.764 3.764 3.861 -0.097 RESID 59 (V): CA 66.000 66.000 65.525 0.475 RESID 59 (V): CB 30.832 30.832 30.941 -0.109 RESID 59 (V): H 7.916 7.916 7.596 0.320 RESID 60 (G): N 106.856 106.856 107.463 -0.607 RESID 60 (G): CA 46.081 46.081 47.098 -1.017 RESID 60 (G): H 7.623 7.623 8.346 -0.723 RESID 61 (D): N 123.308 123.308 122.689 0.619 RESID 61 (D): HA 4.225 4.225 4.692 -0.467 RESID 61 (D): CA 56.800 56.800 57.114 -0.314 RESID 61 (D): CB 39.484 39.484 40.974 -1.490 RESID 61 (D): H 8.203 8.203 8.324 -0.121 RESID 62 (C): N 120.841 120.841 118.354 2.487 RESID 62 (C): HA 4.238 4.238 4.182 0.056 RESID 62 (C): CA 62.950 62.950 63.584 -0.634 RESID 62 (C): CB 26.503 26.503 26.432 0.071 RESID 62 (C): H 7.795 7.795 7.720 0.075 RESID 63 (F): N 119.763 119.763 120.743 -0.980 RESID 63 (F): HA 4.278 4.278 4.252 0.026 RESID 63 (F): CA 58.657 58.657 61.777 -3.120 RESID 63 (F): CB 36.990 36.990 39.270 -2.280 RESID 63 (F): H 8.647 8.647 8.096 0.551 RESID 64 (Q): N 118.578 118.578 119.255 -0.677 RESID 64 (Q): HA 4.308 4.308 4.045 0.263 RESID 64 (Q): CA 59.333 59.333 58.920 0.413 RESID 64 (Q): CB 28.579 28.579 28.572 0.007 RESID 64 (Q): H 8.261 8.261 8.452 -0.191 RESID 65 (D): N 119.534 119.534 121.610 -2.076 RESID 65 (D): HA 4.484 4.484 4.371 0.113 RESID 65 (D): CA 57.329 57.329 57.236 0.093 RESID 65 (D): CB 39.671 39.671 40.936 -1.265 RESID 65 (D): H 8.338 8.338 8.575 -0.237 RESID 66 (Y): N 123.600 123.600 122.012 1.588 RESID 66 (Y): HA 4.502 4.502 3.841 0.661 RESID 66 (Y): CA 61.231 61.231 61.917 -0.686 RESID 66 (Y): CB 38.433 38.433 38.347 0.085 RESID 66 (Y): H 7.804 7.804 8.142 -0.338 RESID 67 (Y): N 122.825 122.825 117.759 5.066 RESID 67 (Y): HA 3.997 3.997 4.050 -0.053 RESID 67 (Y): CA 61.903 61.903 61.022 0.881 RESID 67 (Y): CB 38.946 38.946 38.437 0.509 RESID 67 (Y): H 9.100 9.100 8.065 1.035 RESID 68 (N): N 118.826 118.826 117.142 1.684 RESID 68 (N): HA 4.283 4.283 4.224 0.059 RESID 68 (N): CA 55.432 55.432 56.159 -0.727 RESID 68 (N): CB 37.876 37.876 38.477 -0.602 RESID 68 (N): H 8.853 8.853 8.470 0.383 RESID 69 (T): N 114.242 114.242 115.181 -0.939 RESID 69 (T): HA 3.837 3.837 4.001 -0.164 RESID 69 (T): CA 65.328 65.328 65.084 0.244 RESID 69 (T): CB 69.249 69.249 68.431 0.818 RESID 69 (T): H 7.847 7.847 8.073 -0.226 RESID 70 (F): N 117.970 117.970 118.586 -0.616 RESID 70 (F): HA 4.564 4.564 4.331 0.233 RESID 70 (F): CA 58.242 58.242 57.994 0.248 RESID 70 (F): CB 41.074 41.074 38.359 2.715 RESID 70 (F): H 8.489 8.489 7.120 1.369 RESID 71 (G): N 109.516 109.516 108.169 1.347 RESID 71 (G): CA 45.032 45.032 44.808 0.224 RESID 71 (G): H 7.968 7.968 7.527 0.441 RESID 72 (P): HA 4.711 4.711 4.404 0.307 RESID 72 (P): CA 63.297 63.297 62.146 1.151 RESID 72 (P): CB 31.744 31.744 31.364 0.380 RESID 73 (E): N 117.720 117.720 126.717 -8.997 RESID 73 (E): HA 3.899 3.899 4.037 -0.138 RESID 73 (E): CA 58.736 58.736 58.678 0.058 RESID 73 (E): CB 28.863 28.863 29.543 -0.680 RESID 73 (E): H 8.586 8.586 8.477 0.109 RESID 74 (K): N 116.974 116.974 118.865 -1.891 RESID 74 (K): HA 4.389 4.389 4.388 0.001 RESID 74 (K): CA 55.185 55.185 54.791 0.394 RESID 74 (K): CB 34.087 34.087 30.909 3.178 RESID 74 (K): H 7.505 7.505 8.187 -0.682 RESID 75 (V): N 117.309 117.309 123.332 -6.023 RESID 75 (V): HA 4.313 4.313 4.166 0.147 RESID 75 (V): CA 62.045 62.045 61.370 0.675 RESID 75 (V): CB 31.984 31.984 32.331 -0.347 RESID 75 (V): H 7.402 7.402 7.371 0.031 RESID 76 (P): HA 4.562 4.562 4.553 0.009 RESID 76 (P): CA 61.687 61.687 62.769 -1.082 RESID 76 (P): CB 31.731 31.731 32.550 -0.819 RESID 77 (V): N 120.870 120.870 121.833 -0.963 RESID 77 (V): HA 3.828 3.828 4.180 -0.352 RESID 77 (V): CA 65.838 65.838 64.270 1.568 RESID 77 (V): CB 31.387 31.387 31.758 -0.371 RESID 77 (V): H 8.473 8.473 8.837 -0.364 RESID 78 (I): HA 3.852 3.852 3.797 0.055 RESID 78 (I): CA 61.125 61.125 64.214 -3.089 RESID 78 (I): CB 37.135 37.135 36.928 0.207 RESID 78 (I): H 8.388 8.388 8.014 0.374 RESID 79 (A): N 123.960 123.960 123.533 0.427 RESID 79 (A): HA 3.890 3.890 3.930 -0.040 RESID 79 (A): CA 54.889 54.889 54.438 0.451 RESID 79 (A): CB 17.623 17.623 18.222 -0.599 RESID 79 (A): H 7.953 7.953 8.076 -0.123 RESID 80 (F): N 114.330 114.330 115.805 -1.475 RESID 80 (F): HA 4.431 4.431 4.414 0.017 RESID 80 (F): CA 61.312 61.312 59.703 1.609 RESID 80 (F): CB 37.656 37.656 39.271 -1.615 RESID 80 (F): H 7.499 7.499 8.345 -0.846 RESID 81 (S): N 115.971 115.971 115.217 0.754 RESID 81 (S): HA 4.206 4.206 4.330 -0.124 RESID 81 (S): CA 58.432 58.432 59.910 -1.478 RESID 81 (S): CB 63.575 63.575 63.697 -0.122 RESID 81 (S): H 8.225 8.225 7.673 0.552 RESID 82 (Y): N 121.997 121.997 124.059 -2.062 RESID 82 (Y): HA 4.447 4.447 4.134 0.313 RESID 82 (Y): CA 55.885 55.885 60.148 -4.263 RESID 82 (Y): CB 37.838 37.838 38.605 -0.766 RESID 82 (Y): H 8.378 8.378 7.192 1.186 RESID 83 (W): N 120.268 120.268 118.195 2.073 RESID 83 (W): CA 57.393 57.393 58.970 -1.577 RESID 83 (W): CB 28.894 28.894 28.419 0.475 RESID 83 (W): H 8.546 8.546 8.834 -0.288 RESID 84 (N): HA 4.220 4.220 4.309 -0.089 RESID 84 (N): CA 56.629 56.629 56.130 0.499 RESID 84 (N): CB 39.065 39.065 37.717 1.348 RESID 85 (L): HA 4.046 4.046 4.074 -0.028 RESID 85 (L): CA 58.142 58.142 57.089 1.053 RESID 85 (L): CB 41.692 41.692 41.806 -0.114 RESID 86 (I): N 117.000 117.000 120.499 -3.499 RESID 86 (I): HA 3.446 3.446 3.452 -0.006 RESID 86 (I): CA 61.283 61.283 63.815 -2.532 RESID 86 (I): CB 34.412 34.412 35.819 -1.407 RESID 86 (I): H 7.882 7.882 7.663 0.219 RESID 87 (K): HA 3.226 3.226 3.971 -0.745 RESID 87 (K): CA 59.996 59.996 59.383 0.613 RESID 87 (K): CB 31.050 31.050 32.382 -1.332 RESID 88 (E): N 116.404 116.404 117.347 -0.943 RESID 88 (E): HA 3.847 3.847 4.264 -0.417 RESID 88 (E): CA 58.911 58.911 58.284 0.627 RESID 88 (E): CB 28.969 28.969 29.840 -0.871 RESID 88 (E): H 7.689 7.689 7.602 0.087 RESID 89 (L): N 118.193 118.193 122.037 -3.844 RESID 89 (L): HA 3.889 3.889 4.124 -0.235 RESID 89 (L): CA 57.963 57.963 57.211 0.753 RESID 89 (L): CB 41.300 41.300 41.859 -0.559 RESID 89 (L): H 7.415 7.415 8.085 -0.670 RESID 90 (I): N 115.471 115.471 121.113 -5.642 RESID 90 (I): HA 3.418 3.418 3.586 -0.168 RESID 90 (I): CA 64.908 64.908 64.301 0.607 RESID 90 (I): CB 37.594 37.594 37.657 -0.063 RESID 90 (I): H 7.718 7.718 7.727 -0.009 RESID 91 (D): HA 3.720 3.720 4.370 -0.650 RESID 91 (D): CA 57.664 57.664 57.280 0.384 RESID 91 (D): CB 40.532 40.532 40.776 -0.244 RESID 92 (K): N 119.253 119.253 118.197 1.056 RESID 92 (K): CA 58.897 58.897 56.205 2.692 RESID 92 (K): CB 31.988 31.988 32.087 -0.099 RESID 92 (K): H 7.869 7.869 7.909 -0.040 RESID 93 (K): HA 4.531 4.531 3.996 0.535 RESID 93 (K): CA 55.258 55.258 58.713 -3.455 RESID 93 (K): CB 32.169 32.169 32.054 0.115 RESID 94 (E): N 116.729 116.729 120.598 -3.869 RESID 94 (E): HA 4.133 4.133 4.085 0.048 RESID 94 (E): CA 59.319 59.319 59.127 0.192 RESID 94 (E): CB 27.375 27.375 29.214 -1.839 RESID 94 (E): H 8.393 8.393 7.632 0.761 RESID 95 (V): N 121.696 121.696 117.876 3.820 RESID 95 (V): HA 4.482 4.482 3.862 0.620 RESID 95 (V): CA 66.721 66.721 63.702 3.019 RESID 95 (V): CB 33.894 33.894 32.602 1.292 RESID 95 (V): H 7.923 7.923 7.804 0.119 RESID 97 (P): HA 4.358 4.358 4.584 -0.226 RESID 97 (P): CA 62.607 62.607 62.502 0.105 RESID 97 (P): CB 31.874 31.874 33.076 -1.202 RESID 98 (Q): N 117.731 117.731 118.840 -1.109 RESID 98 (Q): HA 3.925 3.925 4.104 -0.179 RESID 98 (Q): CA 58.608 58.608 58.204 0.404 RESID 98 (Q): CB 28.521 28.521 27.976 0.545 RESID 98 (Q): H 8.359 8.359 8.294 0.065 RESID 99 (V): N 121.326 121.326 118.213 3.113 RESID 99 (V): HA 3.420 3.420 3.807 -0.387 RESID 99 (V): CA 66.404 66.404 65.799 0.605 RESID 99 (V): CB 31.619 31.619 30.999 0.620 RESID 99 (V): H 7.901 7.901 8.354 -0.453 RESID 100 (M): N 120.447 120.447 116.394 4.053 RESID 100 (M): HA 3.812 3.812 4.365 -0.553 RESID 100 (M): CA 59.297 59.297 58.247 1.050 RESID 100 (M): CB 32.099 32.099 33.226 -1.127 RESID 100 (M): H 7.509 7.509 7.635 -0.126 RESID 101 (A): N 119.458 119.458 121.870 -2.412 RESID 101 (A): HA 4.210 4.210 4.295 -0.085 RESID 101 (A): CA 54.752 54.752 53.734 1.018 RESID 101 (A): CB 17.521 17.521 18.588 -1.067 RESID 101 (A): H 7.889 7.889 7.743 0.146 RESID 102 (A): N 119.627 119.627 120.919 -1.292 RESID 102 (A): HA 3.993 3.993 4.247 -0.254 RESID 102 (A): CA 54.888 54.888 54.238 0.650 RESID 102 (A): CB 17.344 17.344 19.266 -1.922 RESID 102 (A): H 7.563 7.563 8.069 -0.506 RESID 103 (V): N 122.690 122.690 118.817 3.873 RESID 103 (V): HA 4.073 4.073 3.909 0.164 RESID 103 (V): CA 61.685 61.685 64.990 -3.305 RESID 103 (V): CB 33.222 33.222 31.809 1.413 RESID 103 (V): H 8.828 8.828 7.825 1.003 RESID 104 (A): N 128.041 128.041 117.818 10.223 RESID 104 (A): HA 4.269 4.269 4.279 -0.010 RESID 104 (A): CA 52.141 52.141 54.042 -1.901 RESID 104 (A): CB 18.940 18.940 17.950 0.991 RESID 104 (A): H 8.367 8.367 7.442 0.925 RESID 105 (Q): N 120.265 120.265 114.505 5.760 RESID 105 (Q): CA 56.931 56.931 56.633 0.298 RESID 105 (Q): CB 29.020 29.020 31.343 -2.323 RESID 105 (Q): H 8.356 8.356 7.437 0.919 RESID 106 (T): HA 4.320 4.320 4.175 0.145 RESID 106 (T): CA 61.346 61.346 65.271 -3.925 RESID 106 (T): CB 69.293 69.293 69.328 -0.035 RESID 107 (E): N 122.706 122.706 120.150 2.556 RESID 107 (E): HA 4.182 4.182 4.445 -0.263 RESID 107 (E): CA 56.576 56.576 57.230 -0.654 RESID 107 (E): CB 29.936 29.936 31.807 -1.871 RESID 107 (E): H 8.404 8.404 7.535 0.869 RESID 108 (E): N 122.034 122.034 116.488 5.546 RESID 108 (E): HA 4.161 4.161 4.038 0.123 RESID 108 (E): CA 56.649 56.649 56.855 -0.207 RESID 108 (E): CB 29.676 29.676 29.914 -0.238 RESID 108 (E): H 7.341 7.341 7.679 -0.338 RESID 109 (I): N 122.151 122.151 115.770 6.381 RESID 109 (I): HA 4.047 4.047 4.214 -0.167 RESID 109 (I): CA 61.565 61.565 62.763 -1.198 RESID 109 (I): CB 38.104 38.104 38.398 -0.294 RESID 109 (I): H 8.058 8.058 8.660 -0.602 RESID 110 (L): N 122.427 122.427 120.011 2.416 RESID 110 (L): HA 4.276 4.276 4.166 0.110 RESID 110 (L): CA 55.151 55.151 55.491 -0.340 RESID 110 (L): CB 32.255 32.255 41.168 -8.913 RESID 110 (L): H 8.194 8.194 7.909 0.285 RESID 111 (K): HA 4.247 4.247 4.108 0.139 RESID 111 (K): CA 56.137 56.137 57.978 -1.841 RESID 111 (K): CB 32.569 32.569 32.304 0.265 RESID 112 (S): N 116.453 116.453 113.133 3.320 RESID 112 (S): HA 4.175 4.175 4.151 0.024 RESID 112 (S): CA 58.311 58.311 58.998 -0.687 RESID 112 (S): CB 63.441 63.441 61.946 1.495 RESID 112 (S): H 8.204 8.204 7.989 0.215 RESID 113 (N): N 119.747 119.747 115.650 4.097 RESID 113 (N): HA 4.644 4.644 4.365 0.279 RESID 113 (N): CA 53.645 53.645 54.604 -0.959 RESID 113 (N): CB 38.646 38.646 38.059 0.587 RESID 113 (N): H 7.944 7.944 8.538 -0.594 RESID 114 (S): N 115.433 115.433 114.695 0.738 RESID 114 (S): HA 4.336 4.336 4.668 -0.332 RESID 114 (S): CA 58.711 58.711 57.299 1.412 RESID 114 (S): CB 63.308 63.308 62.064 1.244 RESID 114 (S): H 7.962 7.962 8.095 -0.133 RESID 115 (Q): N 121.682 121.682 119.380 2.302 RESID 115 (Q): HA 4.274 4.274 3.882 0.392 RESID 115 (Q): CA 56.193 56.193 58.587 -2.394 RESID 115 (Q): CB 28.807 28.807 27.799 1.008 RESID 115 (Q): H 8.207 8.207 7.970 0.237 RESID 116 (T): N 114.715 114.715 105.683 9.032 RESID 116 (T): HA 4.225 4.225 4.583 -0.358 RESID 116 (T): CA 62.109 62.109 59.556 2.553 RESID 116 (T): CB 69.336 69.336 71.422 -2.086 RESID 116 (T): H 8.062 8.062 7.609 0.453 RESID 117 (D): N 122.602 122.602 120.410 2.192 RESID 117 (D): HA 4.568 4.568 4.278 0.290 RESID 117 (D): CA 54.204 54.204 56.273 -2.069 RESID 117 (D): CB 40.665 40.665 39.739 0.926 RESID 117 (D): H 8.065 8.065 8.908 -0.843 RESID 118 (L): N 122.140 122.140 119.133 3.007 RESID 118 (L): HA 4.155 4.155 3.613 0.542 RESID 118 (L): CA 55.423 55.423 55.390 0.033 RESID 118 (L): CB 41.873 41.873 41.315 0.558 RESID 118 (L): H 8.085 8.085 7.597 0.488 RESID 119 (E): N 119.672 119.672 115.632 4.040 RESID 119 (E): HA 4.068 4.068 3.861 0.207 RESID 119 (E): CA 56.565 56.565 57.950 -1.385 RESID 119 (E): CB 29.572 29.572 28.067 1.505 RESID 119 (E): H 8.143 8.143 7.623 0.520 RESID 120 (H): N 118.301 118.301 117.959 0.342 RESID 120 (H): CA 55.883 55.883 54.068 1.815 RESID 120 (H): CB 29.270 29.270 30.667 -1.397 RESID 120 (H): H 8.107 8.107 7.640 0.467 RESID 121 (H): HA 4.008 4.008 4.638 -0.630 RESID 121 (H): CA 55.166 55.166 56.459 -1.293 RESID 121 (H): CB 28.759 28.759 28.488 0.272 RESID 122 (H): N 122.407 122.407 121.709 0.698 RESID 122 (H): HA 4.218 4.218 4.680 -0.462 RESID 122 (H): CA 56.081 56.081 54.142 1.939 RESID 122 (H): CB 29.371 29.371 32.958 -3.587 RESID 122 (H): H 8.489 8.489 8.400 0.089 RESID 123 (H): N 122.868 122.868 118.983 3.885 RESID 123 (H): HA 4.387 4.387 4.397 -0.010 RESID 123 (H): CA 56.310 56.310 56.965 -0.655 RESID 123 (H): CB 29.502 29.502 29.381 0.121 RESID 123 (H): H 8.596 8.596 9.049 -0.453 RESID 124 (H): N 123.734 123.734 125.676 -1.942 RESID 124 (H): HA 4.557 4.557 4.871 -0.314 RESID 124 (H): CA 55.385 55.385 54.342 1.043 RESID 124 (H): CB 29.358 29.358 28.158 1.200 RESID 124 (H): H 8.255 8.255 8.127 0.128 N HA C CA CB H RESID 4 (E): -0.465 0.496 ----- 0.287 -0.635 -1.351 RESID 5 (L): -7.025 -0.481 ----- -0.107 -1.223 0.510 RESID 6 (S): -3.710 -0.003 ----- -1.323 0.794 0.417 RESID 7 (Q): -4.792 -0.227 ----- 0.437 0.397 0.694 RESID 8 (H): ----- -0.595 ----- -0.628 -1.007 ----- RESID 9 (E): 0.584 -0.343 ----- 1.620 -0.082 -0.731 RESID 10 (R): -1.464 0.083 ----- -1.265 -1.030 1.160 RESID 11 (Y): 1.388 -0.080 ----- -0.848 -0.221 -0.933 RESID 12 (V): -0.319 -0.690 ----- 0.749 -0.211 0.625 RESID 13 (E): -0.732 0.092 ----- -0.086 0.006 0.392 RESID 14 (Q): -0.657 -0.423 ----- 1.313 1.438 -0.430 RESID 15 (L): 1.456 -0.119 ----- 0.425 -0.638 -0.196 RESID 16 (K): ----- -0.192 ----- -0.086 -0.174 ----- RESID 17 (Q): -0.709 -0.149 ----- -0.526 -0.652 -0.228 RESID 18 (A): -2.906 -0.392 ----- -0.026 -1.260 0.108 RESID 19 (L): -1.360 -0.265 ----- 0.487 -1.147 -0.307 RESID 20 (K): -2.866 -0.129 ----- -0.230 -2.064 0.184 RESID 21 (T): 5.266 -0.097 ----- 0.314 0.240 -0.654 RESID 22 (R): -1.384 -0.089 ----- -1.638 -1.380 -0.303 RESID 23 (G): -0.195 ----- ----- 0.649 ----- 0.209 RESID 24 (V): -0.788 -0.262 ----- 0.153 1.237 -0.359 RESID 25 (K): 8.931 0.362 ----- -1.605 -0.252 0.987 RESID 26 (V): 0.981 -0.091 ----- -0.794 -0.487 -0.899 RESID 27 (K): -0.861 -0.066 ----- -0.117 -3.004 0.444 RESID 28 (Y): ----- -0.451 ----- -2.427 2.067 ----- RESID 29 (A): -6.695 -0.585 ----- -0.068 -1.191 -0.403 RESID 30 (D): 0.125 -0.235 ----- -0.067 0.671 -1.830 RESID 31 (L): 1.495 -0.783 ----- -0.151 -1.838 -0.123 RESID 32 (L): 5.231 -0.514 ----- 0.175 -1.242 0.893 RESID 33 (K): -2.621 -0.115 ----- -0.264 -0.344 -0.496 RESID 34 (F): -3.484 ----- ----- -5.215 2.138 -0.827 RESID 35 (F): ----- -0.325 ----- -0.336 -2.214 ----- RESID 36 (D): -0.104 -0.324 ----- -0.741 -1.438 -0.302 RESID 37 (F): 0.822 -0.011 ----- -1.888 0.898 -0.775 RESID 38 (V): -0.383 -0.505 ----- 0.312 -0.756 0.269 RESID 39 (K): ----- -0.500 ----- 0.164 -0.407 ----- RESID 40 (D): ----- 0.082 ----- 1.090 -0.448 ----- RESID 41 (I): 1.948 0.096 ----- -2.711 -0.424 0.831 RESID 42 (C): 1.532 ----- ----- 0.065 -1.035 -0.223 RESID 43 (P): ----- 0.103 ----- 0.138 -0.724 ----- RESID 44 (W): -1.319 -0.303 ----- -1.938 -1.464 -1.619 RESID 45 (F): 3.489 -0.619 ----- 8.968 -2.734 0.381 RESID 46 (P): ----- -0.076 ----- -0.177 -1.132 ----- RESID 47 (Q): -2.574 0.063 ----- -0.045 1.606 -1.762 RESID 48 (E): -0.692 -0.183 ----- 1.605 -1.176 -0.365 RESID 49 (G): -2.926 ----- ----- 1.577 ----- -0.293 RESID 50 (T): 1.844 -0.122 ----- 0.651 0.080 -0.188 RESID 51 (I): ----- -0.282 ----- -1.233 -4.437 ----- RESID 52 (D): -2.812 -0.152 ----- -1.038 -1.881 -1.078 RESID 53 (I): 0.099 -0.204 ----- 0.057 -2.111 -0.122 RESID 54 (K): 1.593 0.069 ----- -0.131 -0.421 0.030 RESID 55 (R): 1.505 0.251 ----- 0.466 -0.106 0.431 RESID 56 (W): -0.752 0.236 ----- -1.227 0.773 0.819 RESID 57 (R): 2.802 0.268 ----- 0.263 -0.140 0.849 RESID 58 (R): 1.135 ----- ----- 0.663 -0.264 -0.097 RESID 59 (V): ----- -0.097 ----- 0.475 -0.109 0.320 RESID 60 (G): -0.607 ----- ----- -1.017 ----- -0.723 RESID 61 (D): 0.619 -0.467 ----- -0.314 -1.490 -0.121 RESID 62 (C): 2.487 0.056 ----- -0.634 0.071 0.075 RESID 63 (F): -0.980 0.026 ----- -3.120 -2.280 0.551 RESID 64 (Q): -0.677 0.263 ----- 0.413 0.007 -0.191 RESID 65 (D): -2.076 0.113 ----- 0.093 -1.265 -0.237 RESID 66 (Y): 1.588 0.661 ----- -0.686 0.085 -0.338 RESID 67 (Y): 5.066 -0.053 ----- 0.881 0.509 1.035 RESID 68 (N): 1.684 0.059 ----- -0.727 -0.602 0.383 RESID 69 (T): -0.939 -0.164 ----- 0.244 0.818 -0.226 RESID 70 (F): -0.616 0.233 ----- 0.248 2.715 1.369 RESID 71 (G): 1.347 ----- ----- 0.224 ----- 0.441 RESID 72 (P): ----- 0.307 ----- 1.151 0.380 ----- RESID 73 (E): -8.997 -0.138 ----- 0.058 -0.680 0.109 RESID 74 (K): -1.891 0.001 ----- 0.394 3.178 -0.682 RESID 75 (V): -6.023 0.147 ----- 0.675 -0.347 0.031 RESID 76 (P): ----- 0.009 ----- -1.082 -0.819 ----- RESID 77 (V): -0.963 -0.352 ----- 1.568 -0.371 -0.364 RESID 78 (I): ----- 0.055 ----- -3.089 0.207 0.374 RESID 79 (A): 0.427 -0.040 ----- 0.451 -0.599 -0.123 RESID 80 (F): -1.475 0.017 ----- 1.609 -1.615 -0.846 RESID 81 (S): 0.754 -0.124 ----- -1.478 -0.122 0.552 RESID 82 (Y): -2.062 0.313 ----- -4.263 -0.766 1.186 RESID 83 (W): 2.073 ----- ----- -1.577 0.475 -0.288 RESID 84 (N): ----- -0.089 ----- 0.499 1.348 ----- RESID 85 (L): ----- -0.028 ----- 1.053 -0.114 ----- RESID 86 (I): -3.499 -0.006 ----- -2.532 -1.407 0.219 RESID 87 (K): ----- -0.745 ----- 0.613 -1.332 ----- RESID 88 (E): -0.943 -0.417 ----- 0.627 -0.871 0.087 RESID 89 (L): -3.844 -0.235 ----- 0.753 -0.559 -0.670 RESID 90 (I): -5.642 -0.168 ----- 0.607 -0.063 -0.009 RESID 91 (D): ----- -0.650 ----- 0.384 -0.244 ----- RESID 92 (K): 1.056 ----- ----- 2.692 -0.099 -0.040 RESID 93 (K): ----- 0.535 ----- -3.455 0.115 ----- RESID 94 (E): -3.869 0.048 ----- 0.192 -1.839 0.761 RESID 95 (V): 3.820 0.620 ----- 3.019 1.292 0.119 RESID 97 (P): ----- -0.226 ----- 0.105 -1.202 ----- RESID 98 (Q): -1.109 -0.179 ----- 0.404 0.545 0.065 RESID 99 (V): 3.113 -0.387 ----- 0.605 0.620 -0.453 RESID 100 (M): 4.053 -0.553 ----- 1.050 -1.127 -0.126 RESID 101 (A): -2.412 -0.085 ----- 1.018 -1.067 0.146 RESID 102 (A): -1.292 -0.254 ----- 0.650 -1.922 -0.506 RESID 103 (V): 3.873 0.164 ----- -3.305 1.413 1.003 RESID 104 (A): 10.223 -0.010 ----- -1.901 0.991 0.925 RESID 105 (Q): 5.760 ----- ----- 0.298 -2.323 0.919 RESID 106 (T): ----- 0.145 ----- -3.925 -0.035 ----- RESID 107 (E): 2.556 -0.263 ----- -0.654 -1.871 0.869 RESID 108 (E): 5.546 0.123 ----- -0.207 -0.238 -0.338 RESID 109 (I): 6.381 -0.167 ----- -1.198 -0.294 -0.602 RESID 110 (L): 2.416 0.110 ----- -0.340 -8.913 0.285 RESID 111 (K): ----- 0.139 ----- -1.841 0.265 ----- RESID 112 (S): 3.320 0.024 ----- -0.687 1.495 0.215 RESID 113 (N): 4.097 0.279 ----- -0.959 0.587 -0.594 RESID 114 (S): 0.738 -0.332 ----- 1.412 1.244 -0.133 RESID 115 (Q): 2.302 0.392 ----- -2.394 1.008 0.237 RESID 116 (T): 9.032 -0.358 ----- 2.553 -2.086 0.453 RESID 117 (D): 2.192 0.290 ----- -2.069 0.926 -0.843 RESID 118 (L): 3.007 0.542 ----- 0.033 0.558 0.488 RESID 119 (E): 4.040 0.207 ----- -1.385 1.505 0.520 RESID 120 (H): 0.342 ----- ----- 1.815 -1.397 0.467 RESID 121 (H): ----- -0.630 ----- -1.293 0.272 ----- RESID 122 (H): 0.698 -0.462 ----- 1.939 -3.587 0.089 RESID 123 (H): 3.885 -0.010 ----- -0.655 0.121 -0.453 RESID 124 (H): -1.942 -0.314 ----- 1.043 1.200 0.128 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 99 Average Difference: -0.366 +/- 3.316 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 114 Average Difference: 0.097 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 121 Average Difference: 0.162 +/- 1.634 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 117 Average Difference: 0.438 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 101 Average Difference: 0.003 +/- 0.642 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.250 2.110 RESID 3 (Q): HA 3.888 3.888 4.337 -0.449 RESID 3 (Q): CA 58.742 58.742 56.902 1.840 RESID 3 (Q): CB 28.383 28.383 28.777 -0.395 RESID 3 (Q): H 9.398 9.398 8.566 0.832 RESID 4 (E): N 119.689 119.689 119.679 0.010 RESID 4 (E): HA 4.674 4.674 4.148 0.526 RESID 4 (E): CA 57.807 57.807 58.130 -0.323 RESID 4 (E): CB 28.700 28.700 28.765 -0.065 RESID 4 (E): H 7.464 7.464 8.871 -1.407 RESID 5 (L): N 114.872 114.872 122.146 -7.274 RESID 5 (L): HA 3.701 3.701 4.092 -0.391 RESID 5 (L): CA 57.738 57.738 58.273 -0.535 RESID 5 (L): CB 40.815 40.815 41.919 -1.104 RESID 5 (L): H 8.206 8.206 7.599 0.607 RESID 6 (S): N 109.762 109.762 113.059 -3.297 RESID 6 (S): HA 4.092 4.092 4.134 -0.042 RESID 6 (S): CA 60.415 60.415 61.913 -1.498 RESID 6 (S): CB 63.391 63.391 62.616 0.775 RESID 6 (S): H 8.253 8.253 8.238 0.015 RESID 7 (Q): N 117.498 117.498 123.132 -5.634 RESID 7 (Q): HA 3.955 3.955 4.130 -0.175 RESID 7 (Q): CA 58.425 58.425 58.501 -0.076 RESID 7 (Q): CB 28.739 28.739 28.482 0.257 RESID 7 (Q): H 8.673 8.673 7.800 0.873 RESID 8 (H): HA 3.797 3.797 4.193 -0.396 RESID 8 (H): CA 59.055 59.055 59.118 -0.063 RESID 8 (H): CB 29.109 29.109 29.854 -0.745 RESID 9 (E): N 120.354 120.354 119.214 1.140 RESID 9 (E): HA 3.959 3.959 4.099 -0.140 RESID 9 (E): CA 60.258 60.258 59.609 0.648 RESID 9 (E): CB 29.227 29.227 29.792 -0.565 RESID 9 (E): H 7.690 7.690 8.462 -0.772 RESID 10 (R): N 118.753 118.753 119.739 -0.986 RESID 10 (R): HA 4.099 4.099 4.097 0.002 RESID 10 (R): CA 58.221 58.221 59.442 -1.221 RESID 10 (R): CB 29.095 29.095 30.121 -1.026 RESID 10 (R): H 8.928 8.928 7.873 1.055 RESID 11 (Y): N 121.288 121.288 119.210 2.078 RESID 11 (Y): HA 4.189 4.189 4.320 -0.131 RESID 11 (Y): CA 61.236 61.236 61.359 -0.123 RESID 11 (Y): CB 37.861 37.861 38.229 -0.368 RESID 11 (Y): H 7.562 7.562 8.591 -1.029 RESID 12 (V): N 119.304 119.304 120.046 -0.742 RESID 12 (V): HA 3.083 3.083 3.534 -0.451 RESID 12 (V): CA 66.835 66.835 66.740 0.095 RESID 12 (V): CB 31.099 31.099 31.774 -0.675 RESID 12 (V): H 8.075 8.075 8.069 0.006 RESID 13 (E): N 119.685 119.685 120.275 -0.590 RESID 13 (E): HA 4.155 4.155 3.994 0.161 RESID 13 (E): CA 59.425 59.425 59.196 0.229 RESID 13 (E): CB 29.188 29.188 29.236 -0.048 RESID 13 (E): H 8.278 8.278 7.728 0.550 RESID 14 (Q): N 119.682 119.682 119.755 -0.073 RESID 14 (Q): HA 3.656 3.656 3.985 -0.329 RESID 14 (Q): CA 59.969 59.969 59.031 0.938 RESID 14 (Q): CB 29.673 29.673 28.623 1.050 RESID 14 (Q): H 7.653 7.653 8.211 -0.558 RESID 15 (L): N 121.000 121.000 117.975 3.025 RESID 15 (L): HA 3.921 3.921 4.137 -0.216 RESID 15 (L): CA 58.455 58.455 56.616 1.839 RESID 15 (L): CB 40.760 40.760 41.058 -0.298 RESID 15 (L): H 8.402 8.402 8.576 -0.174 RESID 16 (K): HA 3.696 3.696 3.847 -0.151 RESID 16 (K): CA 60.258 60.258 60.527 -0.269 RESID 16 (K): CB 32.135 32.135 32.312 -0.177 RESID 17 (Q): N 117.558 117.558 118.530 -0.972 RESID 17 (Q): HA 3.887 3.887 3.941 -0.054 RESID 17 (Q): CA 58.442 58.442 59.009 -0.567 RESID 17 (Q): CB 28.045 28.045 28.589 -0.544 RESID 17 (Q): H 7.849 7.849 8.274 -0.425 RESID 18 (A): N 120.288 120.288 122.852 -2.564 RESID 18 (A): HA 3.788 3.788 4.122 -0.334 RESID 18 (A): CA 54.893 54.893 54.852 0.041 RESID 18 (A): CB 17.396 17.396 18.582 -1.186 RESID 18 (A): H 8.504 8.504 8.145 0.359 RESID 19 (L): N 116.974 116.974 117.939 -0.965 RESID 19 (L): HA 3.759 3.759 4.011 -0.253 RESID 19 (L): CA 57.552 57.552 56.980 0.572 RESID 19 (L): CB 40.693 40.693 41.654 -0.961 RESID 19 (L): H 8.143 8.143 8.219 -0.076 RESID 20 (K): N 117.776 117.776 121.324 -3.548 RESID 20 (K): HA 3.955 3.955 4.106 -0.151 RESID 20 (K): CA 59.544 59.544 59.745 -0.201 RESID 20 (K): CB 30.486 30.486 32.516 -2.030 RESID 20 (K): H 8.340 8.340 8.255 0.085 RESID 21 (T): N 116.373 116.373 111.846 4.527 RESID 21 (T): HA 4.107 4.107 4.200 -0.093 RESID 21 (T): CA 64.611 64.611 64.509 0.102 RESID 21 (T): CB 68.811 68.811 68.329 0.482 RESID 21 (T): H 7.302 7.302 7.921 -0.619 RESID 22 (R): N 118.647 118.647 119.335 -0.688 RESID 22 (R): HA 4.362 4.362 4.466 -0.104 RESID 22 (R): CA 54.065 54.065 55.724 -1.659 RESID 22 (R): CB 29.528 29.528 31.195 -1.667 RESID 22 (R): H 7.290 7.290 7.557 -0.267 RESID 23 (G): N 108.637 108.637 107.399 1.238 RESID 23 (G): CA 46.112 46.112 45.279 0.833 RESID 23 (G): H 7.881 7.881 7.687 0.194 RESID 24 (V): N 117.390 117.390 123.099 -5.709 RESID 24 (V): HA 4.014 4.014 3.846 0.168 RESID 24 (V): CA 61.668 61.668 62.285 -0.617 RESID 24 (V): CB 32.372 32.372 28.488 3.884 RESID 24 (V): H 7.333 7.333 7.519 -0.186 RESID 25 (K): N 127.322 127.322 118.763 8.559 RESID 25 (K): HA 4.332 4.332 3.885 0.447 RESID 25 (K): CA 55.762 55.762 57.640 -1.878 RESID 25 (K): CB 31.761 31.761 31.678 0.083 RESID 25 (K): H 8.722 8.722 8.315 0.407 RESID 26 (V): N 120.568 120.568 118.562 2.006 RESID 26 (V): HA 4.078 4.078 4.250 -0.172 RESID 26 (V): CA 60.665 60.665 62.118 -1.453 RESID 26 (V): CB 33.647 33.647 33.852 -0.205 RESID 26 (V): H 7.119 7.119 8.188 -1.069 RESID 27 (K): N 125.675 125.675 128.274 -2.599 RESID 27 (K): HA 4.326 4.326 4.378 -0.052 RESID 27 (K): CA 55.411 55.411 55.281 0.130 RESID 27 (K): CB 31.959 31.959 34.852 -2.893 RESID 27 (K): H 8.570 8.570 8.032 0.538 RESID 28 (Y): HA 4.017 4.017 4.455 -0.438 RESID 28 (Y): CA 56.412 56.412 58.668 -2.256 RESID 28 (Y): CB 40.840 40.840 38.844 1.996 RESID 29 (A): N 120.743 120.743 126.622 -5.879 RESID 29 (A): HA 3.668 3.668 4.021 -0.353 RESID 29 (A): CA 54.678 54.678 54.727 -0.049 RESID 29 (A): CB 18.000 18.000 18.297 -0.297 RESID 29 (A): H 8.323 8.323 8.725 -0.402 RESID 30 (D): N 117.202 117.202 118.949 -1.747 RESID 30 (D): HA 4.281 4.281 4.592 -0.311 RESID 30 (D): CA 56.553 56.553 56.406 0.147 RESID 30 (D): CB 39.807 39.807 39.984 -0.177 RESID 30 (D): H 6.872 6.872 8.657 -1.785 RESID 31 (L): N 122.273 122.273 118.404 3.869 RESID 31 (L): HA 3.546 3.546 4.297 -0.751 RESID 31 (L): CA 56.725 56.725 56.502 0.223 RESID 31 (L): CB 40.658 40.658 42.176 -1.518 RESID 31 (L): H 7.433 7.433 7.602 -0.169 RESID 32 (L): N 123.376 123.376 119.314 4.062 RESID 32 (L): HA 3.615 3.615 4.206 -0.591 RESID 32 (L): CA 58.096 58.096 57.771 0.325 RESID 32 (L): CB 40.542 40.542 41.959 -1.417 RESID 32 (L): H 8.727 8.727 7.910 0.817 RESID 33 (K): N 118.078 118.078 120.045 -1.967 RESID 33 (K): HA 4.213 4.213 3.942 0.271 RESID 33 (K): CA 59.098 59.098 59.526 -0.428 RESID 33 (K): CB 31.890 31.890 31.671 0.219 RESID 33 (K): H 7.149 7.149 7.775 -0.626 RESID 34 (F): N 117.398 117.398 118.636 -1.238 RESID 34 (F): CA 56.695 56.695 61.982 -5.287 RESID 34 (F): CB 41.219 41.219 38.931 2.288 RESID 34 (F): H 7.633 7.633 7.853 -0.220 RESID 35 (F): HA 3.793 3.793 4.073 -0.280 RESID 35 (F): CA 61.592 61.592 61.920 -0.329 RESID 35 (F): CB 37.014 37.014 39.252 -2.238 RESID 36 (D): N 120.136 120.136 120.247 -0.111 RESID 36 (D): HA 4.096 4.096 4.453 -0.357 RESID 36 (D): CA 56.941 56.941 57.722 -0.781 RESID 36 (D): CB 39.104 39.104 40.425 -1.321 RESID 36 (D): H 8.330 8.330 8.769 -0.439 RESID 37 (F): N 121.883 121.883 119.410 2.473 RESID 37 (F): HA 4.258 4.258 4.320 -0.062 RESID 37 (F): CA 59.698 59.698 61.018 -1.320 RESID 37 (F): CB 40.185 40.185 38.695 1.490 RESID 37 (F): H 7.794 7.794 8.709 -0.915 RESID 38 (V): N 118.525 118.525 118.966 -0.441 RESID 38 (V): HA 3.039 3.039 3.666 -0.627 RESID 38 (V): CA 66.882 66.882 66.720 0.162 RESID 38 (V): CB 30.688 30.688 31.595 -0.907 RESID 38 (V): H 8.262 8.262 8.081 0.181 RESID 39 (K): HA 3.456 3.456 4.014 -0.558 RESID 39 (K): CA 59.054 59.054 59.078 -0.024 RESID 39 (K): CB 31.696 31.696 32.146 -0.450 RESID 40 (D): HA 4.445 4.445 4.547 -0.102 RESID 40 (D): CA 56.985 56.985 56.078 0.907 RESID 40 (D): CB 40.692 40.692 41.832 -1.140 RESID 41 (I): N 120.641 120.641 119.523 1.118 RESID 41 (I): HA 4.025 4.025 3.916 0.109 RESID 41 (I): CA 61.652 61.652 64.634 -2.982 RESID 41 (I): CB 38.064 38.064 38.761 -0.697 RESID 41 (I): H 8.788 8.788 7.847 0.941 RESID 42 (C): N 117.896 117.896 114.645 3.251 RESID 42 (C): CA 56.172 56.172 55.864 0.308 RESID 42 (C): CB 28.324 28.324 28.136 0.188 RESID 42 (C): H 7.180 7.180 8.039 -0.859 RESID 43 (P): HA 4.315 4.315 4.251 0.064 RESID 43 (P): CA 65.003 65.003 65.352 -0.349 RESID 43 (P): CB 30.715 30.715 31.796 -1.081 RESID 44 (W): N 113.823 113.823 119.733 -5.910 RESID 44 (W): HA 4.305 4.305 4.502 -0.197 RESID 44 (W): CA 55.398 55.398 56.809 -1.411 RESID 44 (W): CB 27.811 27.811 30.124 -2.313 RESID 44 (W): H 6.591 6.591 7.828 -1.237 RESID 45 (F): N 123.100 123.100 112.407 10.693 RESID 45 (F): HA 4.001 4.001 4.924 -0.923 RESID 45 (F): CA 62.809 62.809 54.245 8.564 RESID 45 (F): CB 34.935 34.935 37.245 -2.309 RESID 45 (F): H 7.239 7.239 7.660 -0.421 RESID 46 (P): HA 4.012 4.012 4.307 -0.295 RESID 46 (P): CA 64.531 64.531 63.936 0.595 RESID 46 (P): CB 30.487 30.487 32.053 -1.565 RESID 47 (Q): N 114.502 114.502 119.893 -5.391 RESID 47 (Q): HA 3.937 3.937 4.071 -0.134 RESID 47 (Q): CA 58.404 58.404 58.766 -0.362 RESID 47 (Q): CB 28.320 28.320 27.454 0.866 RESID 47 (Q): H 6.518 6.518 8.519 -2.001 RESID 48 (E): N 117.358 117.358 117.892 -0.534 RESID 48 (E): HA 4.038 4.038 4.148 -0.110 RESID 48 (E): CA 58.172 58.172 56.575 1.597 RESID 48 (E): CB 28.954 28.954 30.066 -1.112 RESID 48 (E): H 7.318 7.318 7.683 -0.365 RESID 49 (G): N 105.534 105.534 107.878 -2.344 RESID 49 (G): CA 47.303 47.303 45.694 1.609 RESID 49 (G): H 7.296 7.296 7.865 -0.569 RESID 50 (T): N 114.069 114.069 113.123 0.946 RESID 50 (T): HA 4.234 4.234 4.239 -0.005 RESID 50 (T): CA 61.683 61.683 61.261 0.422 RESID 50 (T): CB 70.718 70.718 69.877 0.841 RESID 50 (T): H 7.597 7.597 7.650 -0.053 RESID 51 (I): HA 4.125 4.125 3.887 0.238 RESID 51 (I): CA 59.870 59.870 61.871 -2.001 RESID 51 (I): CB 35.288 35.288 38.657 -3.369 RESID 52 (D): N 121.791 121.791 125.682 -3.891 RESID 52 (D): HA 4.623 4.623 4.772 -0.149 RESID 52 (D): CA 51.732 51.732 52.475 -0.743 RESID 52 (D): CB 42.461 42.461 44.284 -1.823 RESID 52 (D): H 7.168 7.168 8.058 -0.890 RESID 53 (I): N 119.537 119.537 119.037 0.500 RESID 53 (I): HA 4.135 4.135 4.629 -0.494 RESID 53 (I): CA 61.796 61.796 62.021 -0.225 RESID 53 (I): CB 37.815 37.815 39.547 -1.732 RESID 53 (I): H 8.336 8.336 8.443 -0.107 RESID 54 (K): N 123.592 123.592 121.333 2.259 RESID 54 (K): HA 4.105 4.105 4.242 -0.137 RESID 54 (K): CA 59.972 59.972 59.300 0.672 RESID 54 (K): CB 31.748 31.748 32.146 -0.398 RESID 54 (K): H 8.104 8.104 8.037 0.067 RESID 55 (R): N 120.511 120.511 119.962 0.549 RESID 55 (R): HA 4.301 4.301 4.095 0.206 RESID 55 (R): CA 59.903 59.903 59.342 0.561 RESID 55 (R): CB 30.056 30.056 30.547 -0.492 RESID 55 (R): H 9.196 9.196 8.985 0.211 RESID 56 (W): N 120.681 120.681 121.680 -0.999 RESID 56 (W): HA 4.703 4.703 4.630 0.073 RESID 56 (W): CA 59.406 59.406 59.736 -0.331 RESID 56 (W): CB 30.014 30.014 28.699 1.315 RESID 56 (W): H 8.899 8.899 7.767 1.132 RESID 57 (R): N 122.115 122.115 120.069 2.046 RESID 57 (R): HA 4.407 4.407 3.431 0.976 RESID 57 (R): CA 60.027 60.027 58.434 1.593 RESID 57 (R): CB 29.786 29.786 29.437 0.349 RESID 57 (R): H 9.210 9.210 7.984 1.226 RESID 58 (R): N 120.918 120.918 119.392 1.526 RESID 58 (R): CA 59.845 59.845 59.577 0.268 RESID 58 (R): CB 29.729 29.729 30.097 -0.368 RESID 58 (R): H 7.640 7.640 7.594 0.046 RESID 59 (V): HA 3.764 3.764 3.757 0.007 RESID 59 (V): CA 66.000 66.000 65.580 0.420 RESID 59 (V): CB 30.832 30.832 31.683 -0.851 RESID 59 (V): H 7.916 7.916 7.677 0.239 RESID 60 (G): N 106.856 106.856 107.133 -0.277 RESID 60 (G): CA 46.081 46.081 46.821 -0.740 RESID 60 (G): H 7.623 7.623 8.152 -0.529 RESID 61 (D): N 123.308 123.308 122.173 1.135 RESID 61 (D): HA 4.225 4.225 4.318 -0.093 RESID 61 (D): CA 56.800 56.800 57.187 -0.387 RESID 61 (D): CB 39.484 39.484 40.795 -1.311 RESID 61 (D): H 8.203 8.203 7.890 0.313 RESID 62 (C): N 120.841 120.841 118.399 2.442 RESID 62 (C): HA 4.238 4.238 4.074 0.164 RESID 62 (C): CA 62.950 62.950 64.408 -1.458 RESID 62 (C): CB 26.503 26.503 26.971 -0.468 RESID 62 (C): H 7.795 7.795 7.663 0.132 RESID 63 (F): N 119.763 119.763 120.347 -0.584 RESID 63 (F): HA 4.278 4.278 4.334 -0.056 RESID 63 (F): CA 58.657 58.657 61.290 -2.633 RESID 63 (F): CB 36.990 36.990 39.353 -2.363 RESID 63 (F): H 8.647 8.647 8.044 0.603 RESID 64 (Q): N 118.578 118.578 119.226 -0.648 RESID 64 (Q): HA 4.308 4.308 3.617 0.691 RESID 64 (Q): CA 59.333 59.333 58.493 0.840 RESID 64 (Q): CB 28.579 28.579 28.012 0.567 RESID 64 (Q): H 8.261 8.261 8.212 0.049 RESID 65 (D): N 119.534 119.534 121.647 -2.113 RESID 65 (D): HA 4.484 4.484 4.250 0.234 RESID 65 (D): CA 57.329 57.329 56.914 0.415 RESID 65 (D): CB 39.671 39.671 40.920 -1.249 RESID 65 (D): H 8.338 8.338 8.339 -0.001 RESID 66 (Y): N 123.600 123.600 122.065 1.535 RESID 66 (Y): HA 4.502 4.502 4.041 0.461 RESID 66 (Y): CA 61.231 61.231 61.996 -0.765 RESID 66 (Y): CB 38.433 38.433 38.306 0.127 RESID 66 (Y): H 7.804 7.804 8.277 -0.473 RESID 67 (Y): N 122.825 122.825 118.738 4.087 RESID 67 (Y): HA 3.997 3.997 3.650 0.347 RESID 67 (Y): CA 61.903 61.903 61.007 0.896 RESID 67 (Y): CB 38.946 38.946 38.148 0.798 RESID 67 (Y): H 9.100 9.100 8.111 0.989 RESID 68 (N): N 118.826 118.826 116.588 2.238 RESID 68 (N): HA 4.283 4.283 4.120 0.163 RESID 68 (N): CA 55.432 55.432 55.441 -0.009 RESID 68 (N): CB 37.876 37.876 38.255 -0.379 RESID 68 (N): H 8.853 8.853 8.219 0.634 RESID 69 (T): N 114.242 114.242 113.787 0.455 RESID 69 (T): HA 3.837 3.837 3.808 0.029 RESID 69 (T): CA 65.328 65.328 65.576 -0.248 RESID 69 (T): CB 69.249 69.249 68.392 0.857 RESID 69 (T): H 7.847 7.847 7.866 -0.019 RESID 70 (F): N 117.970 117.970 116.410 1.560 RESID 70 (F): HA 4.564 4.564 4.590 -0.026 RESID 70 (F): CA 58.242 58.242 57.575 0.667 RESID 70 (F): CB 41.074 41.074 39.659 1.415 RESID 70 (F): H 8.489 8.489 7.238 1.251 RESID 71 (G): N 109.516 109.516 106.932 2.584 RESID 71 (G): CA 45.032 45.032 44.614 0.418 RESID 71 (G): H 7.968 7.968 8.039 -0.071 RESID 72 (P): HA 4.711 4.711 4.369 0.342 RESID 72 (P): CA 63.297 63.297 62.440 0.857 RESID 72 (P): CB 31.744 31.744 32.130 -0.386 RESID 73 (E): N 117.720 117.720 125.193 -7.473 RESID 73 (E): HA 3.899 3.899 4.102 -0.203 RESID 73 (E): CA 58.736 58.736 58.622 0.114 RESID 73 (E): CB 28.863 28.863 30.131 -1.268 RESID 73 (E): H 8.586 8.586 8.768 -0.182 RESID 74 (K): N 116.974 116.974 117.994 -1.020 RESID 74 (K): HA 4.389 4.389 4.445 -0.056 RESID 74 (K): CA 55.185 55.185 56.567 -1.382 RESID 74 (K): CB 34.087 34.087 33.044 1.042 RESID 74 (K): H 7.505 7.505 8.271 -0.766 RESID 75 (V): N 117.309 117.309 121.729 -4.420 RESID 75 (V): HA 4.313 4.313 4.558 -0.245 RESID 75 (V): CA 62.045 62.045 59.813 2.232 RESID 75 (V): CB 31.984 31.984 32.616 -0.632 RESID 75 (V): H 7.402 7.402 7.872 -0.470 RESID 76 (P): HA 4.562 4.562 4.650 -0.088 RESID 76 (P): CA 61.687 61.687 63.038 -1.351 RESID 76 (P): CB 31.731 31.731 32.660 -0.929 RESID 77 (V): N 120.870 120.870 122.479 -1.609 RESID 77 (V): HA 3.828 3.828 4.245 -0.417 RESID 77 (V): CA 65.838 65.838 64.109 1.729 RESID 77 (V): CB 31.387 31.387 32.202 -0.815 RESID 77 (V): H 8.473 8.473 8.778 -0.305 RESID 78 (I): HA 3.852 3.852 3.864 -0.012 RESID 78 (I): CA 61.125 61.125 64.309 -3.184 RESID 78 (I): CB 37.135 37.135 37.079 0.056 RESID 78 (I): H 8.388 8.388 8.271 0.117 RESID 79 (A): N 123.960 123.960 123.733 0.227 RESID 79 (A): HA 3.890 3.890 4.534 -0.644 RESID 79 (A): CA 54.889 54.889 54.990 -0.101 RESID 79 (A): CB 17.623 17.623 18.255 -0.632 RESID 79 (A): H 7.953 7.953 7.912 0.041 RESID 80 (F): N 114.330 114.330 115.541 -1.211 RESID 80 (F): HA 4.431 4.431 4.608 -0.177 RESID 80 (F): CA 61.312 61.312 60.110 1.202 RESID 80 (F): CB 37.656 37.656 38.986 -1.330 RESID 80 (F): H 7.499 7.499 8.326 -0.827 RESID 81 (S): N 115.971 115.971 113.967 2.004 RESID 81 (S): HA 4.206 4.206 4.376 -0.170 RESID 81 (S): CA 58.432 58.432 60.242 -1.810 RESID 81 (S): CB 63.575 63.575 63.382 0.194 RESID 81 (S): H 8.225 8.225 7.806 0.419 RESID 82 (Y): N 121.997 121.997 122.022 -0.025 RESID 82 (Y): HA 4.447 4.447 4.445 0.002 RESID 82 (Y): CA 55.885 55.885 60.123 -4.238 RESID 82 (Y): CB 37.838 37.838 38.674 -0.836 RESID 82 (Y): H 8.378 8.378 7.442 0.936 RESID 83 (W): N 120.268 120.268 121.516 -1.248 RESID 83 (W): CA 57.393 57.393 62.780 -5.387 RESID 83 (W): CB 28.894 28.894 29.776 -0.882 RESID 83 (W): H 8.546 8.546 9.451 -0.905 RESID 84 (N): HA 4.220 4.220 4.013 0.207 RESID 84 (N): CA 56.629 56.629 56.797 -0.168 RESID 84 (N): CB 39.065 39.065 37.811 1.254 RESID 85 (L): HA 4.046 4.046 4.367 -0.321 RESID 85 (L): CA 58.142 58.142 57.253 0.889 RESID 85 (L): CB 41.692 41.692 42.011 -0.319 RESID 86 (I): N 117.000 117.000 119.876 -2.876 RESID 86 (I): HA 3.446 3.446 3.521 -0.075 RESID 86 (I): CA 61.283 61.283 63.597 -2.314 RESID 86 (I): CB 34.412 34.412 35.978 -1.566 RESID 86 (I): H 7.882 7.882 7.620 0.262 RESID 87 (K): HA 3.226 3.226 3.849 -0.623 RESID 87 (K): CA 59.996 59.996 59.080 0.916 RESID 87 (K): CB 31.050 31.050 31.750 -0.700 RESID 88 (E): N 116.404 116.404 117.436 -1.032 RESID 88 (E): HA 3.847 3.847 4.377 -0.530 RESID 88 (E): CA 58.911 58.911 58.147 0.764 RESID 88 (E): CB 28.969 28.969 29.160 -0.192 RESID 88 (E): H 7.689 7.689 7.659 0.030 RESID 89 (L): N 118.193 118.193 121.439 -3.246 RESID 89 (L): HA 3.889 3.889 4.157 -0.268 RESID 89 (L): CA 57.963 57.963 56.830 1.133 RESID 89 (L): CB 41.300 41.300 42.135 -0.835 RESID 89 (L): H 7.415 7.415 7.396 0.019 RESID 90 (I): N 115.471 115.471 120.301 -4.830 RESID 90 (I): HA 3.418 3.418 3.717 -0.299 RESID 90 (I): CA 64.908 64.908 64.107 0.801 RESID 90 (I): CB 37.594 37.594 37.684 -0.090 RESID 90 (I): H 7.718 7.718 7.633 0.085 RESID 91 (D): HA 3.720 3.720 4.497 -0.777 RESID 91 (D): CA 57.664 57.664 56.925 0.739 RESID 91 (D): CB 40.532 40.532 40.079 0.453 RESID 92 (K): N 119.253 119.253 119.260 -0.007 RESID 92 (K): CA 58.897 58.897 57.571 1.326 RESID 92 (K): CB 31.988 31.988 32.103 -0.115 RESID 92 (K): H 7.869 7.869 7.561 0.308 RESID 93 (K): HA 4.531 4.531 3.959 0.572 RESID 93 (K): CA 55.258 55.258 58.722 -3.464 RESID 93 (K): CB 32.169 32.169 31.926 0.243 RESID 94 (E): N 116.729 116.729 120.884 -4.155 RESID 94 (E): HA 4.133 4.133 4.098 0.035 RESID 94 (E): CA 59.319 59.319 59.079 0.240 RESID 94 (E): CB 27.375 27.375 29.332 -1.957 RESID 94 (E): H 8.393 8.393 8.048 0.345 RESID 95 (V): N 121.696 121.696 117.384 4.312 RESID 95 (V): HA 4.482 4.482 3.867 0.615 RESID 95 (V): CA 66.721 66.721 63.430 3.291 RESID 95 (V): CB 33.894 33.894 32.455 1.440 RESID 95 (V): H 7.923 7.923 7.609 0.314 RESID 97 (P): HA 4.358 4.358 4.761 -0.403 RESID 97 (P): CA 62.607 62.607 61.885 0.722 RESID 97 (P): CB 31.874 31.874 32.635 -0.761 RESID 98 (Q): N 117.731 117.731 119.561 -1.830 RESID 98 (Q): HA 3.925 3.925 4.025 -0.100 RESID 98 (Q): CA 58.608 58.608 58.354 0.254 RESID 98 (Q): CB 28.521 28.521 27.923 0.598 RESID 98 (Q): H 8.359 8.359 8.855 -0.496 RESID 99 (V): N 121.326 121.326 117.543 3.783 RESID 99 (V): HA 3.420 3.420 3.722 -0.302 RESID 99 (V): CA 66.404 66.404 65.362 1.042 RESID 99 (V): CB 31.619 31.619 31.518 0.101 RESID 99 (V): H 7.901 7.901 8.108 -0.207 RESID 100 (M): N 120.447 120.447 116.148 4.299 RESID 100 (M): HA 3.812 3.812 4.429 -0.617 RESID 100 (M): CA 59.297 59.297 56.205 3.092 RESID 100 (M): CB 32.099 32.099 32.328 -0.229 RESID 100 (M): H 7.509 7.509 7.562 -0.053 RESID 101 (A): N 119.458 119.458 121.503 -2.045 RESID 101 (A): HA 4.210 4.210 4.222 -0.012 RESID 101 (A): CA 54.752 54.752 54.391 0.361 RESID 101 (A): CB 17.521 17.521 18.544 -1.023 RESID 101 (A): H 7.889 7.889 7.615 0.274 RESID 102 (A): N 119.627 119.627 121.156 -1.529 RESID 102 (A): HA 3.993 3.993 4.147 -0.154 RESID 102 (A): CA 54.888 54.888 54.234 0.654 RESID 102 (A): CB 17.344 17.344 18.395 -1.051 RESID 102 (A): H 7.563 7.563 8.300 -0.737 RESID 103 (V): N 122.690 122.690 118.707 3.983 RESID 103 (V): HA 4.073 4.073 3.772 0.301 RESID 103 (V): CA 61.685 61.685 65.727 -4.042 RESID 103 (V): CB 33.222 33.222 31.719 1.503 RESID 103 (V): H 8.828 8.828 7.948 0.880 RESID 104 (A): N 128.041 128.041 119.072 8.969 RESID 104 (A): HA 4.269 4.269 4.156 0.113 RESID 104 (A): CA 52.141 52.141 54.617 -2.476 RESID 104 (A): CB 18.940 18.940 18.457 0.483 RESID 104 (A): H 8.367 8.367 7.551 0.816 RESID 105 (Q): N 120.265 120.265 115.652 4.613 RESID 105 (Q): CA 56.931 56.931 57.027 -0.096 RESID 105 (Q): CB 29.020 29.020 30.023 -1.004 RESID 105 (Q): H 8.356 8.356 7.966 0.390 RESID 106 (T): HA 4.320 4.320 4.358 -0.038 RESID 106 (T): CA 61.346 61.346 63.354 -2.008 RESID 106 (T): CB 69.293 69.293 68.919 0.374 RESID 107 (E): N 122.706 122.706 120.460 2.246 RESID 107 (E): HA 4.182 4.182 4.152 0.030 RESID 107 (E): CA 56.576 56.576 58.380 -1.804 RESID 107 (E): CB 29.936 29.936 30.652 -0.716 RESID 107 (E): H 8.404 8.404 7.617 0.787 RESID 108 (E): N 122.034 122.034 115.178 6.856 RESID 108 (E): HA 4.161 4.161 4.161 -0.000 RESID 108 (E): CA 56.649 56.649 57.130 -0.481 RESID 108 (E): CB 29.676 29.676 29.854 -0.178 RESID 108 (E): H 7.341 7.341 7.710 -0.369 RESID 109 (I): N 122.151 122.151 115.435 6.716 RESID 109 (I): HA 4.047 4.047 4.346 -0.299 RESID 109 (I): CA 61.565 61.565 62.776 -1.211 RESID 109 (I): CB 38.104 38.104 38.524 -0.420 RESID 109 (I): H 8.058 8.058 8.733 -0.675 RESID 110 (L): N 122.427 122.427 121.822 0.605 RESID 110 (L): HA 4.276 4.276 4.157 0.119 RESID 110 (L): CA 55.151 55.151 56.879 -1.728 RESID 110 (L): CB 32.255 32.255 40.983 -8.728 RESID 110 (L): H 8.194 8.194 8.024 0.170 RESID 111 (K): HA 4.247 4.247 4.194 0.053 RESID 111 (K): CA 56.137 56.137 57.977 -1.840 RESID 111 (K): CB 32.569 32.569 32.441 0.128 RESID 112 (S): N 116.453 116.453 114.700 1.753 RESID 112 (S): HA 4.175 4.175 4.179 -0.004 RESID 112 (S): CA 58.311 58.311 59.291 -0.980 RESID 112 (S): CB 63.441 63.441 62.137 1.304 RESID 112 (S): H 8.204 8.204 7.941 0.263 RESID 113 (N): N 119.747 119.747 114.554 5.193 RESID 113 (N): HA 4.644 4.644 4.465 0.179 RESID 113 (N): CA 53.645 53.645 54.371 -0.726 RESID 113 (N): CB 38.646 38.646 38.093 0.553 RESID 113 (N): H 7.944 7.944 8.468 -0.524 RESID 114 (S): N 115.433 115.433 114.246 1.187 RESID 114 (S): HA 4.336 4.336 4.407 -0.071 RESID 114 (S): CA 58.711 58.711 57.668 1.043 RESID 114 (S): CB 63.308 63.308 63.201 0.107 RESID 114 (S): H 7.962 7.962 8.121 -0.159 RESID 115 (Q): N 121.682 121.682 118.364 3.318 RESID 115 (Q): HA 4.274 4.274 3.945 0.329 RESID 115 (Q): CA 56.193 56.193 58.712 -2.519 RESID 115 (Q): CB 28.807 28.807 27.729 1.078 RESID 115 (Q): H 8.207 8.207 8.788 -0.581 RESID 116 (T): N 114.715 114.715 105.662 9.053 RESID 116 (T): HA 4.225 4.225 4.612 -0.387 RESID 116 (T): CA 62.109 62.109 59.743 2.366 RESID 116 (T): CB 69.336 69.336 71.835 -2.498 RESID 116 (T): H 8.062 8.062 7.561 0.501 RESID 117 (D): N 122.602 122.602 120.297 2.305 RESID 117 (D): HA 4.568 4.568 4.357 0.211 RESID 117 (D): CA 54.204 54.204 56.137 -1.933 RESID 117 (D): CB 40.665 40.665 40.618 0.047 RESID 117 (D): H 8.065 8.065 8.814 -0.749 RESID 118 (L): N 122.140 122.140 122.143 -0.003 RESID 118 (L): HA 4.155 4.155 4.291 -0.136 RESID 118 (L): CA 55.423 55.423 54.112 1.311 RESID 118 (L): CB 41.873 41.873 40.435 1.438 RESID 118 (L): H 8.085 8.085 7.805 0.280 RESID 119 (E): N 119.672 119.672 122.860 -3.188 RESID 119 (E): HA 4.068 4.068 4.422 -0.354 RESID 119 (E): CA 56.565 56.565 56.011 0.554 RESID 119 (E): CB 29.572 29.572 28.621 0.951 RESID 119 (E): H 8.143 8.143 8.045 0.098 RESID 120 (H): N 118.301 118.301 121.867 -3.566 RESID 120 (H): CA 55.883 55.883 58.346 -2.463 RESID 120 (H): CB 29.270 29.270 29.399 -0.129 RESID 120 (H): H 8.107 8.107 8.633 -0.526 RESID 121 (H): HA 4.008 4.008 4.777 -0.769 RESID 121 (H): CA 55.166 55.166 56.094 -0.928 RESID 121 (H): CB 28.759 28.759 31.399 -2.640 RESID 122 (H): N 122.407 122.407 117.449 4.958 RESID 122 (H): HA 4.218 4.218 4.712 -0.494 RESID 122 (H): CA 56.081 56.081 53.783 2.298 RESID 122 (H): CB 29.371 29.371 32.071 -2.700 RESID 122 (H): H 8.489 8.489 7.435 1.054 RESID 123 (H): N 122.868 122.868 117.726 5.142 RESID 123 (H): HA 4.387 4.387 4.244 0.143 RESID 123 (H): CA 56.310 56.310 57.331 -1.021 RESID 123 (H): CB 29.502 29.502 29.209 0.293 RESID 123 (H): H 8.596 8.596 8.065 0.531 RESID 124 (H): N 123.734 123.734 121.493 2.241 RESID 124 (H): HA 4.557 4.557 4.785 -0.228 RESID 124 (H): CA 55.385 55.385 54.298 1.087 RESID 124 (H): CB 29.358 29.358 28.678 0.680 RESID 124 (H): H 8.255 8.255 8.107 0.148 N HA C CA CB H RESID 4 (E): 0.010 0.526 ----- -0.323 -0.065 -1.407 RESID 5 (L): -7.274 -0.391 ----- -0.535 -1.104 0.607 RESID 6 (S): -3.297 -0.042 ----- -1.498 0.775 0.015 RESID 7 (Q): -5.634 -0.175 ----- -0.076 0.257 0.873 RESID 8 (H): ----- -0.396 ----- -0.063 -0.745 ----- RESID 9 (E): 1.140 -0.140 ----- 0.648 -0.565 -0.772 RESID 10 (R): -0.986 0.002 ----- -1.221 -1.026 1.055 RESID 11 (Y): 2.078 -0.131 ----- -0.123 -0.368 -1.029 RESID 12 (V): -0.742 -0.451 ----- 0.095 -0.675 0.006 RESID 13 (E): -0.590 0.161 ----- 0.229 -0.048 0.550 RESID 14 (Q): -0.073 -0.329 ----- 0.938 1.050 -0.558 RESID 15 (L): 3.025 -0.216 ----- 1.839 -0.298 -0.174 RESID 16 (K): ----- -0.151 ----- -0.269 -0.177 ----- RESID 17 (Q): -0.972 -0.054 ----- -0.567 -0.544 -0.425 RESID 18 (A): -2.564 -0.334 ----- 0.041 -1.186 0.359 RESID 19 (L): -0.965 -0.253 ----- 0.572 -0.961 -0.076 RESID 20 (K): -3.548 -0.151 ----- -0.201 -2.030 0.085 RESID 21 (T): 4.527 -0.093 ----- 0.102 0.482 -0.619 RESID 22 (R): -0.688 -0.104 ----- -1.659 -1.667 -0.267 RESID 23 (G): 1.238 ----- ----- 0.833 ----- 0.194 RESID 24 (V): -5.709 0.168 ----- -0.617 3.884 -0.186 RESID 25 (K): 8.559 0.447 ----- -1.878 0.083 0.407 RESID 26 (V): 2.006 -0.172 ----- -1.453 -0.205 -1.069 RESID 27 (K): -2.599 -0.052 ----- 0.130 -2.893 0.538 RESID 28 (Y): ----- -0.438 ----- -2.256 1.996 ----- RESID 29 (A): -5.879 -0.353 ----- -0.049 -0.297 -0.402 RESID 30 (D): -1.747 -0.311 ----- 0.147 -0.177 -1.785 RESID 31 (L): 3.869 -0.751 ----- 0.223 -1.518 -0.169 RESID 32 (L): 4.062 -0.591 ----- 0.325 -1.417 0.817 RESID 33 (K): -1.967 0.271 ----- -0.428 0.219 -0.626 RESID 34 (F): -1.238 ----- ----- -5.287 2.288 -0.220 RESID 35 (F): ----- -0.280 ----- -0.329 -2.238 ----- RESID 36 (D): -0.111 -0.357 ----- -0.781 -1.321 -0.439 RESID 37 (F): 2.473 -0.062 ----- -1.320 1.490 -0.915 RESID 38 (V): -0.441 -0.627 ----- 0.162 -0.907 0.181 RESID 39 (K): ----- -0.558 ----- -0.024 -0.450 ----- RESID 40 (D): ----- -0.102 ----- 0.907 -1.140 ----- RESID 41 (I): 1.118 0.109 ----- -2.982 -0.697 0.941 RESID 42 (C): 3.251 ----- ----- 0.308 0.188 -0.859 RESID 43 (P): ----- 0.064 ----- -0.349 -1.081 ----- RESID 44 (W): -5.910 -0.197 ----- -1.411 -2.313 -1.237 RESID 45 (F): 10.693 -0.923 ----- 8.564 -2.309 -0.421 RESID 46 (P): ----- -0.295 ----- 0.595 -1.565 ----- RESID 47 (Q): -5.391 -0.134 ----- -0.362 0.866 -2.001 RESID 48 (E): -0.534 -0.110 ----- 1.597 -1.112 -0.365 RESID 49 (G): -2.344 ----- ----- 1.609 ----- -0.569 RESID 50 (T): 0.946 -0.005 ----- 0.422 0.841 -0.053 RESID 51 (I): ----- 0.238 ----- -2.001 -3.369 ----- RESID 52 (D): -3.891 -0.149 ----- -0.743 -1.823 -0.890 RESID 53 (I): 0.500 -0.494 ----- -0.225 -1.732 -0.107 RESID 54 (K): 2.259 -0.137 ----- 0.672 -0.398 0.067 RESID 55 (R): 0.549 0.206 ----- 0.561 -0.492 0.211 RESID 56 (W): -0.999 0.073 ----- -0.331 1.315 1.132 RESID 57 (R): 2.046 0.976 ----- 1.593 0.349 1.226 RESID 58 (R): 1.526 ----- ----- 0.268 -0.368 0.046 RESID 59 (V): ----- 0.007 ----- 0.420 -0.851 0.239 RESID 60 (G): -0.277 ----- ----- -0.740 ----- -0.529 RESID 61 (D): 1.135 -0.093 ----- -0.387 -1.311 0.313 RESID 62 (C): 2.442 0.164 ----- -1.458 -0.468 0.132 RESID 63 (F): -0.584 -0.056 ----- -2.633 -2.363 0.603 RESID 64 (Q): -0.648 0.691 ----- 0.840 0.567 0.049 RESID 65 (D): -2.113 0.234 ----- 0.415 -1.249 -0.001 RESID 66 (Y): 1.535 0.461 ----- -0.765 0.127 -0.473 RESID 67 (Y): 4.087 0.347 ----- 0.896 0.798 0.989 RESID 68 (N): 2.238 0.163 ----- -0.009 -0.379 0.634 RESID 69 (T): 0.455 0.029 ----- -0.248 0.857 -0.019 RESID 70 (F): 1.560 -0.026 ----- 0.667 1.415 1.251 RESID 71 (G): 2.584 ----- ----- 0.418 ----- -0.071 RESID 72 (P): ----- 0.342 ----- 0.857 -0.386 ----- RESID 73 (E): -7.473 -0.203 ----- 0.114 -1.268 -0.182 RESID 74 (K): -1.020 -0.056 ----- -1.382 1.042 -0.766 RESID 75 (V): -4.420 -0.245 ----- 2.232 -0.632 -0.470 RESID 76 (P): ----- -0.088 ----- -1.351 -0.929 ----- RESID 77 (V): -1.609 -0.417 ----- 1.729 -0.815 -0.305 RESID 78 (I): ----- -0.012 ----- -3.184 0.056 0.117 RESID 79 (A): 0.227 -0.644 ----- -0.101 -0.632 0.041 RESID 80 (F): -1.211 -0.177 ----- 1.202 -1.330 -0.827 RESID 81 (S): 2.004 -0.170 ----- -1.810 0.194 0.419 RESID 82 (Y): -0.025 0.002 ----- -4.238 -0.836 0.936 RESID 83 (W): -1.248 ----- ----- -5.387 -0.882 -0.905 RESID 84 (N): ----- 0.207 ----- -0.168 1.254 ----- RESID 85 (L): ----- -0.321 ----- 0.889 -0.319 ----- RESID 86 (I): -2.876 -0.075 ----- -2.314 -1.566 0.262 RESID 87 (K): ----- -0.623 ----- 0.916 -0.700 ----- RESID 88 (E): -1.032 -0.530 ----- 0.764 -0.192 0.030 RESID 89 (L): -3.246 -0.268 ----- 1.133 -0.835 0.019 RESID 90 (I): -4.830 -0.299 ----- 0.801 -0.090 0.085 RESID 91 (D): ----- -0.777 ----- 0.739 0.453 ----- RESID 92 (K): -0.007 ----- ----- 1.326 -0.115 0.308 RESID 93 (K): ----- 0.572 ----- -3.464 0.243 ----- RESID 94 (E): -4.155 0.035 ----- 0.240 -1.957 0.345 RESID 95 (V): 4.312 0.615 ----- 3.291 1.440 0.314 RESID 97 (P): ----- -0.403 ----- 0.722 -0.761 ----- RESID 98 (Q): -1.830 -0.100 ----- 0.254 0.598 -0.496 RESID 99 (V): 3.783 -0.302 ----- 1.042 0.101 -0.207 RESID 100 (M): 4.299 -0.617 ----- 3.092 -0.229 -0.053 RESID 101 (A): -2.045 -0.012 ----- 0.361 -1.023 0.274 RESID 102 (A): -1.529 -0.154 ----- 0.654 -1.051 -0.737 RESID 103 (V): 3.983 0.301 ----- -4.042 1.503 0.880 RESID 104 (A): 8.969 0.113 ----- -2.476 0.483 0.816 RESID 105 (Q): 4.613 ----- ----- -0.096 -1.004 0.390 RESID 106 (T): ----- -0.038 ----- -2.008 0.374 ----- RESID 107 (E): 2.246 0.030 ----- -1.804 -0.716 0.787 RESID 108 (E): 6.856 -0.000 ----- -0.481 -0.178 -0.369 RESID 109 (I): 6.716 -0.299 ----- -1.211 -0.420 -0.675 RESID 110 (L): 0.605 0.119 ----- -1.728 -8.728 0.170 RESID 111 (K): ----- 0.053 ----- -1.840 0.128 ----- RESID 112 (S): 1.753 -0.004 ----- -0.980 1.304 0.263 RESID 113 (N): 5.193 0.179 ----- -0.726 0.553 -0.524 RESID 114 (S): 1.187 -0.071 ----- 1.043 0.107 -0.159 RESID 115 (Q): 3.318 0.329 ----- -2.519 1.078 -0.581 RESID 116 (T): 9.053 -0.387 ----- 2.366 -2.498 0.501 RESID 117 (D): 2.305 0.211 ----- -1.933 0.047 -0.749 RESID 118 (L): -0.003 -0.136 ----- 1.311 1.438 0.280 RESID 119 (E): -3.188 -0.354 ----- 0.554 0.951 0.098 RESID 120 (H): -3.566 ----- ----- -2.463 -0.129 -0.526 RESID 121 (H): ----- -0.769 ----- -0.928 -2.640 ----- RESID 122 (H): 4.958 -0.494 ----- 2.298 -2.700 1.054 RESID 123 (H): 5.142 0.143 ----- -1.021 0.293 0.531 RESID 124 (H): 2.241 -0.228 ----- 1.087 0.680 0.148 DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 99 Average Difference: -0.432 +/- 3.560 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 114 Average Difference: 0.101 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.734 ppm Count: 121 Average Difference: 0.210 +/- 1.728 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 117 Average Difference: 0.425 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 101 Average Difference: 0.038 +/- 0.644 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.121 2.239 RESID 3 (Q): HA 3.888 3.888 4.300 -0.412 RESID 3 (Q): CA 58.742 58.742 56.743 1.999 RESID 3 (Q): CB 28.383 28.383 28.984 -0.601 RESID 3 (Q): H 9.398 9.398 8.495 0.903 RESID 4 (E): N 119.689 119.689 120.152 -0.463 RESID 4 (E): HA 4.674 4.674 4.169 0.505 RESID 4 (E): CA 57.807 57.807 57.768 0.039 RESID 4 (E): CB 28.700 28.700 28.777 -0.077 RESID 4 (E): H 7.464 7.464 8.834 -1.370 RESID 5 (L): N 114.872 114.872 121.505 -6.633 RESID 5 (L): HA 3.701 3.701 4.070 -0.369 RESID 5 (L): CA 57.738 57.738 58.044 -0.306 RESID 5 (L): CB 40.815 40.815 41.940 -1.125 RESID 5 (L): H 8.206 8.206 7.588 0.618 RESID 6 (S): N 109.762 109.762 113.391 -3.629 RESID 6 (S): HA 4.092 4.092 4.213 -0.121 RESID 6 (S): CA 60.415 60.415 61.328 -0.913 RESID 6 (S): CB 63.391 63.391 62.895 0.496 RESID 6 (S): H 8.253 8.253 8.320 -0.067 RESID 7 (Q): N 117.498 117.498 122.793 -5.295 RESID 7 (Q): HA 3.955 3.955 4.189 -0.234 RESID 7 (Q): CA 58.425 58.425 58.572 -0.147 RESID 7 (Q): CB 28.739 28.739 28.978 -0.239 RESID 7 (Q): H 8.673 8.673 7.916 0.757 RESID 8 (H): HA 3.797 3.797 4.284 -0.487 RESID 8 (H): CA 59.055 59.055 59.888 -0.833 RESID 8 (H): CB 29.109 29.109 29.788 -0.679 RESID 9 (E): N 120.354 120.354 119.635 0.719 RESID 9 (E): HA 3.959 3.959 3.598 0.361 RESID 9 (E): CA 60.258 60.258 59.349 0.909 RESID 9 (E): CB 29.227 29.227 29.587 -0.360 RESID 9 (E): H 7.690 7.690 8.426 -0.736 RESID 10 (R): N 118.753 118.753 119.390 -0.637 RESID 10 (R): HA 4.099 4.099 4.049 0.050 RESID 10 (R): CA 58.221 58.221 58.296 -0.075 RESID 10 (R): CB 29.095 29.095 29.860 -0.765 RESID 10 (R): H 8.928 8.928 7.570 1.358 RESID 11 (Y): N 121.288 121.288 120.163 1.125 RESID 11 (Y): HA 4.189 4.189 4.218 -0.029 RESID 11 (Y): CA 61.236 61.236 62.318 -1.082 RESID 11 (Y): CB 37.861 37.861 38.377 -0.516 RESID 11 (Y): H 7.562 7.562 8.643 -1.081 RESID 12 (V): N 119.304 119.304 119.478 -0.174 RESID 12 (V): HA 3.083 3.083 3.598 -0.515 RESID 12 (V): CA 66.835 66.835 66.763 0.072 RESID 12 (V): CB 31.099 31.099 31.442 -0.343 RESID 12 (V): H 8.075 8.075 8.144 -0.069 RESID 13 (E): N 119.685 119.685 119.106 0.579 RESID 13 (E): HA 4.155 4.155 3.995 0.160 RESID 13 (E): CA 59.425 59.425 59.086 0.339 RESID 13 (E): CB 29.188 29.188 29.028 0.160 RESID 13 (E): H 8.278 8.278 7.640 0.638 RESID 14 (Q): N 119.682 119.682 120.214 -0.532 RESID 14 (Q): HA 3.656 3.656 4.039 -0.383 RESID 14 (Q): CA 59.969 59.969 58.495 1.474 RESID 14 (Q): CB 29.673 29.673 28.130 1.543 RESID 14 (Q): H 7.653 7.653 7.989 -0.336 RESID 15 (L): N 121.000 121.000 119.731 1.269 RESID 15 (L): HA 3.921 3.921 4.047 -0.126 RESID 15 (L): CA 58.455 58.455 57.806 0.650 RESID 15 (L): CB 40.760 40.760 41.263 -0.503 RESID 15 (L): H 8.402 8.402 8.650 -0.248 RESID 16 (K): HA 3.696 3.696 3.900 -0.204 RESID 16 (K): CA 60.258 60.258 60.056 0.202 RESID 16 (K): CB 32.135 32.135 32.235 -0.100 RESID 17 (Q): N 117.558 117.558 118.437 -0.879 RESID 17 (Q): HA 3.887 3.887 4.090 -0.203 RESID 17 (Q): CA 58.442 58.442 58.602 -0.160 RESID 17 (Q): CB 28.045 28.045 28.812 -0.767 RESID 17 (Q): H 7.849 7.849 7.705 0.144 RESID 18 (A): N 120.288 120.288 123.300 -3.012 RESID 18 (A): HA 3.788 3.788 4.160 -0.372 RESID 18 (A): CA 54.893 54.893 54.935 -0.042 RESID 18 (A): CB 17.396 17.396 18.658 -1.262 RESID 18 (A): H 8.504 8.504 8.424 0.080 RESID 19 (L): N 116.974 116.974 118.000 -1.026 RESID 19 (L): HA 3.759 3.759 4.085 -0.326 RESID 19 (L): CA 57.552 57.552 56.828 0.724 RESID 19 (L): CB 40.693 40.693 41.683 -0.990 RESID 19 (L): H 8.143 8.143 8.527 -0.384 RESID 20 (K): N 117.776 117.776 121.320 -3.544 RESID 20 (K): HA 3.955 3.955 4.028 -0.073 RESID 20 (K): CA 59.544 59.544 59.551 -0.007 RESID 20 (K): CB 30.486 30.486 32.353 -1.867 RESID 20 (K): H 8.340 8.340 7.803 0.537 RESID 21 (T): N 116.373 116.373 111.787 4.586 RESID 21 (T): HA 4.107 4.107 4.234 -0.127 RESID 21 (T): CA 64.611 64.611 64.564 0.047 RESID 21 (T): CB 68.811 68.811 68.416 0.395 RESID 21 (T): H 7.302 7.302 7.840 -0.538 RESID 22 (R): N 118.647 118.647 119.599 -0.952 RESID 22 (R): HA 4.362 4.362 4.484 -0.122 RESID 22 (R): CA 54.065 54.065 55.922 -1.857 RESID 22 (R): CB 29.528 29.528 31.219 -1.691 RESID 22 (R): H 7.290 7.290 7.648 -0.358 RESID 23 (G): N 108.637 108.637 107.573 1.064 RESID 23 (G): CA 46.112 46.112 45.979 0.133 RESID 23 (G): H 7.881 7.881 7.707 0.174 RESID 24 (V): N 117.390 117.390 119.928 -2.538 RESID 24 (V): HA 4.014 4.014 3.878 0.136 RESID 24 (V): CA 61.668 61.668 63.676 -2.008 RESID 24 (V): CB 32.372 32.372 31.634 0.738 RESID 24 (V): H 7.333 7.333 7.819 -0.486 RESID 25 (K): N 127.322 127.322 115.373 11.949 RESID 25 (K): HA 4.332 4.332 3.866 0.466 RESID 25 (K): CA 55.762 55.762 57.223 -1.461 RESID 25 (K): CB 31.761 31.761 31.468 0.292 RESID 25 (K): H 8.722 8.722 7.556 1.166 RESID 26 (V): N 120.568 120.568 120.861 -0.293 RESID 26 (V): HA 4.078 4.078 4.044 0.034 RESID 26 (V): CA 60.665 60.665 61.772 -1.107 RESID 26 (V): CB 33.647 33.647 32.378 1.269 RESID 26 (V): H 7.119 7.119 8.203 -1.084 RESID 27 (K): N 125.675 125.675 128.160 -2.485 RESID 27 (K): HA 4.326 4.326 4.419 -0.093 RESID 27 (K): CA 55.411 55.411 55.038 0.373 RESID 27 (K): CB 31.959 31.959 36.014 -4.055 RESID 27 (K): H 8.570 8.570 7.964 0.606 RESID 28 (Y): HA 4.017 4.017 4.460 -0.443 RESID 28 (Y): CA 56.412 56.412 59.224 -2.812 RESID 28 (Y): CB 40.840 40.840 38.927 1.913 RESID 29 (A): N 120.743 120.743 128.164 -7.421 RESID 29 (A): HA 3.668 3.668 4.105 -0.437 RESID 29 (A): CA 54.678 54.678 55.124 -0.446 RESID 29 (A): CB 18.000 18.000 18.715 -0.715 RESID 29 (A): H 8.323 8.323 8.715 -0.392 RESID 30 (D): N 117.202 117.202 118.261 -1.059 RESID 30 (D): HA 4.281 4.281 4.382 -0.101 RESID 30 (D): CA 56.553 56.553 56.235 0.318 RESID 30 (D): CB 39.807 39.807 39.614 0.193 RESID 30 (D): H 6.872 6.872 8.725 -1.853 RESID 31 (L): N 122.273 122.273 120.070 2.203 RESID 31 (L): HA 3.546 3.546 4.415 -0.869 RESID 31 (L): CA 56.725 56.725 56.877 -0.152 RESID 31 (L): CB 40.658 40.658 42.390 -1.732 RESID 31 (L): H 7.433 7.433 7.787 -0.354 RESID 32 (L): N 123.376 123.376 117.857 5.519 RESID 32 (L): HA 3.615 3.615 4.154 -0.539 RESID 32 (L): CA 58.096 58.096 57.833 0.263 RESID 32 (L): CB 40.542 40.542 41.733 -1.190 RESID 32 (L): H 8.727 8.727 7.890 0.837 RESID 33 (K): N 118.078 118.078 120.845 -2.767 RESID 33 (K): HA 4.213 4.213 4.034 0.179 RESID 33 (K): CA 59.098 59.098 59.643 -0.545 RESID 33 (K): CB 31.890 31.890 31.889 0.001 RESID 33 (K): H 7.149 7.149 7.722 -0.573 RESID 34 (F): N 117.398 117.398 120.646 -3.248 RESID 34 (F): CA 56.695 56.695 61.657 -4.962 RESID 34 (F): CB 41.219 41.219 39.110 2.109 RESID 34 (F): H 7.633 7.633 7.841 -0.208 RESID 35 (F): HA 3.793 3.793 4.031 -0.238 RESID 35 (F): CA 61.592 61.592 61.737 -0.145 RESID 35 (F): CB 37.014 37.014 39.307 -2.293 RESID 36 (D): N 120.136 120.136 120.007 0.129 RESID 36 (D): HA 4.096 4.096 4.583 -0.487 RESID 36 (D): CA 56.941 56.941 57.584 -0.643 RESID 36 (D): CB 39.104 39.104 40.964 -1.860 RESID 36 (D): H 8.330 8.330 8.728 -0.398 RESID 37 (F): N 121.883 121.883 118.880 3.003 RESID 37 (F): HA 4.258 4.258 4.555 -0.297 RESID 37 (F): CA 59.698 59.698 60.863 -1.165 RESID 37 (F): CB 40.185 40.185 39.085 1.100 RESID 37 (F): H 7.794 7.794 8.583 -0.789 RESID 38 (V): N 118.525 118.525 119.493 -0.968 RESID 38 (V): HA 3.039 3.039 3.728 -0.689 RESID 38 (V): CA 66.882 66.882 65.671 1.211 RESID 38 (V): CB 30.688 30.688 30.864 -0.176 RESID 38 (V): H 8.262 8.262 7.733 0.529 RESID 39 (K): HA 3.456 3.456 4.020 -0.564 RESID 39 (K): CA 59.054 59.054 59.276 -0.223 RESID 39 (K): CB 31.696 31.696 32.081 -0.385 RESID 40 (D): HA 4.445 4.445 4.526 -0.081 RESID 40 (D): CA 56.985 56.985 56.179 0.806 RESID 40 (D): CB 40.692 40.692 41.859 -1.167 RESID 41 (I): N 120.641 120.641 116.565 4.076 RESID 41 (I): HA 4.025 4.025 4.004 0.021 RESID 41 (I): CA 61.652 61.652 64.149 -2.497 RESID 41 (I): CB 38.064 38.064 39.374 -1.310 RESID 41 (I): H 8.788 8.788 8.256 0.532 RESID 42 (C): N 117.896 117.896 113.216 4.680 RESID 42 (C): CA 56.172 56.172 55.037 1.135 RESID 42 (C): CB 28.324 28.324 27.814 0.510 RESID 42 (C): H 7.180 7.180 7.652 -0.472 RESID 43 (P): HA 4.315 4.315 4.256 0.059 RESID 43 (P): CA 65.003 65.003 64.927 0.076 RESID 43 (P): CB 30.715 30.715 31.769 -1.054 RESID 44 (W): N 113.823 113.823 119.402 -5.579 RESID 44 (W): HA 4.305 4.305 4.526 -0.221 RESID 44 (W): CA 55.398 55.398 58.696 -3.298 RESID 44 (W): CB 27.811 27.811 30.017 -2.206 RESID 44 (W): H 6.591 6.591 8.124 -1.533 RESID 45 (F): N 123.100 123.100 118.065 5.035 RESID 45 (F): HA 4.001 4.001 4.937 -0.936 RESID 45 (F): CA 62.809 62.809 53.637 9.172 RESID 45 (F): CB 34.935 34.935 38.584 -3.649 RESID 45 (F): H 7.239 7.239 7.947 -0.708 RESID 46 (P): HA 4.012 4.012 4.178 -0.166 RESID 46 (P): CA 64.531 64.531 64.626 -0.095 RESID 46 (P): CB 30.487 30.487 31.747 -1.260 RESID 47 (Q): N 114.502 114.502 116.926 -2.424 RESID 47 (Q): HA 3.937 3.937 3.855 0.082 RESID 47 (Q): CA 58.404 58.404 57.992 0.412 RESID 47 (Q): CB 28.320 28.320 26.618 1.702 RESID 47 (Q): H 6.518 6.518 8.192 -1.674 RESID 48 (E): N 117.358 117.358 118.134 -0.776 RESID 48 (E): HA 4.038 4.038 4.227 -0.189 RESID 48 (E): CA 58.172 58.172 56.750 1.422 RESID 48 (E): CB 28.954 28.954 30.270 -1.316 RESID 48 (E): H 7.318 7.318 7.829 -0.511 RESID 49 (G): N 105.534 105.534 107.471 -1.937 RESID 49 (G): CA 47.303 47.303 45.925 1.378 RESID 49 (G): H 7.296 7.296 7.582 -0.286 RESID 50 (T): N 114.069 114.069 112.750 1.319 RESID 50 (T): HA 4.234 4.234 4.398 -0.164 RESID 50 (T): CA 61.683 61.683 60.077 1.606 RESID 50 (T): CB 70.718 70.718 70.943 -0.225 RESID 50 (T): H 7.597 7.597 7.311 0.286 RESID 51 (I): HA 4.125 4.125 4.339 -0.214 RESID 51 (I): CA 59.870 59.870 60.935 -1.065 RESID 51 (I): CB 35.288 35.288 39.625 -4.337 RESID 52 (D): N 121.791 121.791 127.458 -5.667 RESID 52 (D): HA 4.623 4.623 4.748 -0.125 RESID 52 (D): CA 51.732 51.732 52.934 -1.202 RESID 52 (D): CB 42.461 42.461 42.981 -0.520 RESID 52 (D): H 7.168 7.168 8.146 -0.978 RESID 53 (I): N 119.537 119.537 117.928 1.609 RESID 53 (I): HA 4.135 4.135 4.277 -0.142 RESID 53 (I): CA 61.796 61.796 61.847 -0.051 RESID 53 (I): CB 37.815 37.815 40.154 -2.339 RESID 53 (I): H 8.336 8.336 8.231 0.105 RESID 54 (K): N 123.592 123.592 121.746 1.846 RESID 54 (K): HA 4.105 4.105 4.219 -0.114 RESID 54 (K): CA 59.972 59.972 59.941 0.031 RESID 54 (K): CB 31.748 31.748 32.318 -0.570 RESID 54 (K): H 8.104 8.104 8.117 -0.013 RESID 55 (R): N 120.511 120.511 119.943 0.568 RESID 55 (R): HA 4.301 4.301 4.070 0.231 RESID 55 (R): CA 59.903 59.903 59.499 0.404 RESID 55 (R): CB 30.056 30.056 30.163 -0.107 RESID 55 (R): H 9.196 9.196 9.002 0.194 RESID 56 (W): N 120.681 120.681 122.601 -1.920 RESID 56 (W): HA 4.703 4.703 4.695 0.008 RESID 56 (W): CA 59.406 59.406 60.931 -1.525 RESID 56 (W): CB 30.014 30.014 29.411 0.603 RESID 56 (W): H 8.899 8.899 9.039 -0.140 RESID 57 (R): N 122.115 122.115 119.141 2.974 RESID 57 (R): HA 4.407 4.407 4.221 0.186 RESID 57 (R): CA 60.027 60.027 58.605 1.422 RESID 57 (R): CB 29.786 29.786 29.740 0.046 RESID 57 (R): H 9.210 9.210 8.301 0.909 RESID 58 (R): N 120.918 120.918 119.900 1.018 RESID 58 (R): CA 59.845 59.845 59.632 0.213 RESID 58 (R): CB 29.729 29.729 30.148 -0.419 RESID 58 (R): H 7.640 7.640 7.788 -0.148 RESID 59 (V): HA 3.764 3.764 3.687 0.077 RESID 59 (V): CA 66.000 66.000 65.171 0.829 RESID 59 (V): CB 30.832 30.832 30.984 -0.152 RESID 59 (V): H 7.916 7.916 7.894 0.022 RESID 60 (G): N 106.856 106.856 107.500 -0.644 RESID 60 (G): CA 46.081 46.081 47.034 -0.953 RESID 60 (G): H 7.623 7.623 8.296 -0.673 RESID 61 (D): N 123.308 123.308 123.406 -0.098 RESID 61 (D): HA 4.225 4.225 4.753 -0.528 RESID 61 (D): CA 56.800 56.800 56.830 -0.030 RESID 61 (D): CB 39.484 39.484 40.716 -1.232 RESID 61 (D): H 8.203 8.203 8.088 0.115 RESID 62 (C): N 120.841 120.841 118.565 2.276 RESID 62 (C): HA 4.238 4.238 3.976 0.262 RESID 62 (C): CA 62.950 62.950 64.159 -1.209 RESID 62 (C): CB 26.503 26.503 26.656 -0.153 RESID 62 (C): H 7.795 7.795 7.453 0.342 RESID 63 (F): N 119.763 119.763 118.185 1.578 RESID 63 (F): HA 4.278 4.278 4.309 -0.031 RESID 63 (F): CA 58.657 58.657 61.111 -2.454 RESID 63 (F): CB 36.990 36.990 37.710 -0.720 RESID 63 (F): H 8.647 8.647 7.512 1.135 RESID 64 (Q): N 118.578 118.578 119.946 -1.368 RESID 64 (Q): HA 4.308 4.308 4.110 0.198 RESID 64 (Q): CA 59.333 59.333 58.878 0.455 RESID 64 (Q): CB 28.579 28.579 28.468 0.111 RESID 64 (Q): H 8.261 8.261 8.375 -0.114 RESID 65 (D): N 119.534 119.534 121.519 -1.985 RESID 65 (D): HA 4.484 4.484 4.374 0.110 RESID 65 (D): CA 57.329 57.329 57.239 0.090 RESID 65 (D): CB 39.671 39.671 40.951 -1.280 RESID 65 (D): H 8.338 8.338 8.548 -0.210 RESID 66 (Y): N 123.600 123.600 121.974 1.626 RESID 66 (Y): HA 4.502 4.502 3.936 0.566 RESID 66 (Y): CA 61.231 61.231 62.052 -0.821 RESID 66 (Y): CB 38.433 38.433 38.542 -0.109 RESID 66 (Y): H 7.804 7.804 8.272 -0.468 RESID 67 (Y): N 122.825 122.825 118.003 4.822 RESID 67 (Y): HA 3.997 3.997 4.262 -0.265 RESID 67 (Y): CA 61.903 61.903 61.599 0.304 RESID 67 (Y): CB 38.946 38.946 38.719 0.227 RESID 67 (Y): H 9.100 9.100 8.245 0.855 RESID 68 (N): N 118.826 118.826 117.628 1.198 RESID 68 (N): HA 4.283 4.283 4.349 -0.066 RESID 68 (N): CA 55.432 55.432 56.345 -0.913 RESID 68 (N): CB 37.876 37.876 38.343 -0.467 RESID 68 (N): H 8.853 8.853 8.563 0.290 RESID 69 (T): N 114.242 114.242 115.360 -1.118 RESID 69 (T): HA 3.837 3.837 4.058 -0.221 RESID 69 (T): CA 65.328 65.328 65.284 0.044 RESID 69 (T): CB 69.249 69.249 68.151 1.098 RESID 69 (T): H 7.847 7.847 8.167 -0.320 RESID 70 (F): N 117.970 117.970 118.187 -0.217 RESID 70 (F): HA 4.564 4.564 4.391 0.173 RESID 70 (F): CA 58.242 58.242 58.041 0.201 RESID 70 (F): CB 41.074 41.074 38.452 2.622 RESID 70 (F): H 8.489 8.489 7.150 1.339 RESID 71 (G): N 109.516 109.516 108.259 1.257 RESID 71 (G): CA 45.032 45.032 44.805 0.227 RESID 71 (G): H 7.968 7.968 7.510 0.458 RESID 72 (P): HA 4.711 4.711 4.396 0.315 RESID 72 (P): CA 63.297 63.297 62.203 1.094 RESID 72 (P): CB 31.744 31.744 31.286 0.458 RESID 73 (E): N 117.720 117.720 126.700 -8.980 RESID 73 (E): HA 3.899 3.899 4.046 -0.147 RESID 73 (E): CA 58.736 58.736 58.661 0.075 RESID 73 (E): CB 28.863 28.863 29.572 -0.709 RESID 73 (E): H 8.586 8.586 8.442 0.144 RESID 74 (K): N 116.974 116.974 119.026 -2.052 RESID 74 (K): HA 4.389 4.389 4.406 -0.017 RESID 74 (K): CA 55.185 55.185 54.651 0.534 RESID 74 (K): CB 34.087 34.087 31.091 2.996 RESID 74 (K): H 7.505 7.505 8.130 -0.625 RESID 75 (V): N 117.309 117.309 124.008 -6.699 RESID 75 (V): HA 4.313 4.313 4.221 0.092 RESID 75 (V): CA 62.045 62.045 60.907 1.139 RESID 75 (V): CB 31.984 31.984 31.858 0.126 RESID 75 (V): H 7.402 7.402 7.408 -0.006 RESID 76 (P): HA 4.562 4.562 4.555 0.007 RESID 76 (P): CA 61.687 61.687 63.022 -1.335 RESID 76 (P): CB 31.731 31.731 32.731 -1.000 RESID 77 (V): N 120.870 120.870 120.842 0.028 RESID 77 (V): HA 3.828 3.828 4.174 -0.346 RESID 77 (V): CA 65.838 65.838 64.427 1.411 RESID 77 (V): CB 31.387 31.387 32.102 -0.715 RESID 77 (V): H 8.473 8.473 8.855 -0.382 RESID 78 (I): HA 3.852 3.852 3.917 -0.065 RESID 78 (I): CA 61.125 61.125 63.970 -2.845 RESID 78 (I): CB 37.135 37.135 37.012 0.123 RESID 78 (I): H 8.388 8.388 7.938 0.450 RESID 79 (A): N 123.960 123.960 123.920 0.040 RESID 79 (A): HA 3.890 3.890 4.022 -0.132 RESID 79 (A): CA 54.889 54.889 54.656 0.233 RESID 79 (A): CB 17.623 17.623 18.229 -0.606 RESID 79 (A): H 7.953 7.953 8.036 -0.083 RESID 80 (F): N 114.330 114.330 115.987 -1.657 RESID 80 (F): HA 4.431 4.431 4.571 -0.140 RESID 80 (F): CA 61.312 61.312 60.019 1.293 RESID 80 (F): CB 37.656 37.656 39.310 -1.654 RESID 80 (F): H 7.499 7.499 8.433 -0.934 RESID 81 (S): N 115.971 115.971 115.016 0.955 RESID 81 (S): HA 4.206 4.206 4.441 -0.235 RESID 81 (S): CA 58.432 58.432 59.908 -1.476 RESID 81 (S): CB 63.575 63.575 63.541 0.034 RESID 81 (S): H 8.225 8.225 7.568 0.657 RESID 82 (Y): N 121.997 121.997 123.368 -1.371 RESID 82 (Y): HA 4.447 4.447 4.413 0.034 RESID 82 (Y): CA 55.885 55.885 60.522 -4.637 RESID 82 (Y): CB 37.838 37.838 38.804 -0.966 RESID 82 (Y): H 8.378 8.378 7.621 0.757 RESID 83 (W): N 120.268 120.268 121.297 -1.029 RESID 83 (W): CA 57.393 57.393 62.106 -4.713 RESID 83 (W): CB 28.894 28.894 29.814 -0.920 RESID 83 (W): H 8.546 8.546 9.356 -0.810 RESID 84 (N): HA 4.220 4.220 4.278 -0.058 RESID 84 (N): CA 56.629 56.629 56.401 0.228 RESID 84 (N): CB 39.065 39.065 38.032 1.033 RESID 85 (L): HA 4.046 4.046 3.954 0.092 RESID 85 (L): CA 58.142 58.142 56.901 1.241 RESID 85 (L): CB 41.692 41.692 41.676 0.016 RESID 86 (I): N 117.000 117.000 120.363 -3.363 RESID 86 (I): HA 3.446 3.446 3.323 0.123 RESID 86 (I): CA 61.283 61.283 63.681 -2.398 RESID 86 (I): CB 34.412 34.412 35.569 -1.157 RESID 86 (I): H 7.882 7.882 7.564 0.318 RESID 87 (K): HA 3.226 3.226 3.605 -0.379 RESID 87 (K): CA 59.996 59.996 58.902 1.094 RESID 87 (K): CB 31.050 31.050 31.510 -0.460 RESID 88 (E): N 116.404 116.404 116.948 -0.544 RESID 88 (E): HA 3.847 3.847 4.289 -0.442 RESID 88 (E): CA 58.911 58.911 58.169 0.742 RESID 88 (E): CB 28.969 28.969 29.244 -0.275 RESID 88 (E): H 7.689 7.689 7.616 0.073 RESID 89 (L): N 118.193 118.193 122.109 -3.916 RESID 89 (L): HA 3.889 3.889 4.151 -0.262 RESID 89 (L): CA 57.963 57.963 57.184 0.779 RESID 89 (L): CB 41.300 41.300 42.126 -0.826 RESID 89 (L): H 7.415 7.415 7.662 -0.247 RESID 90 (I): N 115.471 115.471 120.510 -5.039 RESID 90 (I): HA 3.418 3.418 3.665 -0.247 RESID 90 (I): CA 64.908 64.908 64.112 0.796 RESID 90 (I): CB 37.594 37.594 37.486 0.108 RESID 90 (I): H 7.718 7.718 7.544 0.174 RESID 91 (D): HA 3.720 3.720 4.475 -0.755 RESID 91 (D): CA 57.664 57.664 56.943 0.721 RESID 91 (D): CB 40.532 40.532 39.971 0.561 RESID 92 (K): N 119.253 119.253 118.590 0.663 RESID 92 (K): CA 58.897 58.897 55.788 3.109 RESID 92 (K): CB 31.988 31.988 32.033 -0.045 RESID 92 (K): H 7.869 7.869 7.663 0.206 RESID 93 (K): HA 4.531 4.531 4.015 0.516 RESID 93 (K): CA 55.258 55.258 58.967 -3.709 RESID 93 (K): CB 32.169 32.169 31.842 0.327 RESID 94 (E): N 116.729 116.729 120.927 -4.198 RESID 94 (E): HA 4.133 4.133 4.079 0.054 RESID 94 (E): CA 59.319 59.319 59.173 0.146 RESID 94 (E): CB 27.375 27.375 29.312 -1.937 RESID 94 (E): H 8.393 8.393 7.785 0.608 RESID 95 (V): N 121.696 121.696 117.176 4.520 RESID 95 (V): HA 4.482 4.482 3.886 0.596 RESID 95 (V): CA 66.721 66.721 63.417 3.304 RESID 95 (V): CB 33.894 33.894 32.558 1.336 RESID 95 (V): H 7.923 7.923 7.800 0.123 RESID 97 (P): HA 4.358 4.358 4.736 -0.378 RESID 97 (P): CA 62.607 62.607 62.005 0.602 RESID 97 (P): CB 31.874 31.874 32.686 -0.812 RESID 98 (Q): N 117.731 117.731 119.877 -2.146 RESID 98 (Q): HA 3.925 3.925 4.083 -0.158 RESID 98 (Q): CA 58.608 58.608 58.636 -0.028 RESID 98 (Q): CB 28.521 28.521 28.064 0.457 RESID 98 (Q): H 8.359 8.359 8.935 -0.576 RESID 99 (V): N 121.326 121.326 118.029 3.297 RESID 99 (V): HA 3.420 3.420 3.785 -0.365 RESID 99 (V): CA 66.404 66.404 65.980 0.424 RESID 99 (V): CB 31.619 31.619 31.565 0.054 RESID 99 (V): H 7.901 7.901 8.139 -0.238 RESID 100 (M): N 120.447 120.447 116.457 3.990 RESID 100 (M): HA 3.812 3.812 4.339 -0.527 RESID 100 (M): CA 59.297 59.297 58.220 1.077 RESID 100 (M): CB 32.099 32.099 33.089 -0.990 RESID 100 (M): H 7.509 7.509 7.529 -0.020 RESID 101 (A): N 119.458 119.458 121.559 -2.101 RESID 101 (A): HA 4.210 4.210 4.131 0.079 RESID 101 (A): CA 54.752 54.752 54.386 0.366 RESID 101 (A): CB 17.521 17.521 18.486 -0.966 RESID 101 (A): H 7.889 7.889 7.580 0.309 RESID 102 (A): N 119.627 119.627 121.003 -1.376 RESID 102 (A): HA 3.993 3.993 4.165 -0.172 RESID 102 (A): CA 54.888 54.888 54.489 0.400 RESID 102 (A): CB 17.344 17.344 18.448 -1.103 RESID 102 (A): H 7.563 7.563 8.312 -0.749 RESID 103 (V): N 122.690 122.690 118.274 4.416 RESID 103 (V): HA 4.073 4.073 3.876 0.197 RESID 103 (V): CA 61.685 61.685 65.884 -4.199 RESID 103 (V): CB 33.222 33.222 31.097 2.125 RESID 103 (V): H 8.828 8.828 7.977 0.851 RESID 104 (A): N 128.041 128.041 120.459 7.582 RESID 104 (A): HA 4.269 4.269 4.179 0.090 RESID 104 (A): CA 52.141 52.141 54.542 -2.401 RESID 104 (A): CB 18.940 18.940 18.362 0.578 RESID 104 (A): H 8.367 8.367 7.598 0.769 RESID 105 (Q): N 120.265 120.265 116.523 3.742 RESID 105 (Q): CA 56.931 56.931 57.057 -0.126 RESID 105 (Q): CB 29.020 29.020 29.651 -0.631 RESID 105 (Q): H 8.356 8.356 7.913 0.443 RESID 106 (T): HA 4.320 4.320 4.263 0.057 RESID 106 (T): CA 61.346 61.346 64.996 -3.650 RESID 106 (T): CB 69.293 69.293 68.937 0.356 RESID 107 (E): N 122.706 122.706 119.903 2.803 RESID 107 (E): HA 4.182 4.182 4.356 -0.174 RESID 107 (E): CA 56.576 56.576 56.938 -0.362 RESID 107 (E): CB 29.936 29.936 31.165 -1.229 RESID 107 (E): H 8.404 8.404 7.584 0.820 RESID 108 (E): N 122.034 122.034 115.376 6.658 RESID 108 (E): HA 4.161 4.161 4.086 0.075 RESID 108 (E): CA 56.649 56.649 57.229 -0.580 RESID 108 (E): CB 29.676 29.676 29.617 0.059 RESID 108 (E): H 7.341 7.341 7.675 -0.334 RESID 109 (I): N 122.151 122.151 115.548 6.603 RESID 109 (I): HA 4.047 4.047 4.250 -0.203 RESID 109 (I): CA 61.565 61.565 62.931 -1.366 RESID 109 (I): CB 38.104 38.104 38.312 -0.208 RESID 109 (I): H 8.058 8.058 8.697 -0.639 RESID 110 (L): N 122.427 122.427 121.619 0.808 RESID 110 (L): HA 4.276 4.276 4.156 0.120 RESID 110 (L): CA 55.151 55.151 56.835 -1.684 RESID 110 (L): CB 32.255 32.255 40.981 -8.726 RESID 110 (L): H 8.194 8.194 8.117 0.077 RESID 111 (K): HA 4.247 4.247 4.216 0.031 RESID 111 (K): CA 56.137 56.137 57.802 -1.665 RESID 111 (K): CB 32.569 32.569 32.421 0.148 RESID 112 (S): N 116.453 116.453 113.421 3.032 RESID 112 (S): HA 4.175 4.175 4.095 0.080 RESID 112 (S): CA 58.311 58.311 60.402 -2.091 RESID 112 (S): CB 63.441 63.441 62.351 1.090 RESID 112 (S): H 8.204 8.204 8.236 -0.032 RESID 113 (N): N 119.747 119.747 116.706 3.041 RESID 113 (N): HA 4.644 4.644 4.811 -0.167 RESID 113 (N): CA 53.645 53.645 52.571 1.074 RESID 113 (N): CB 38.646 38.646 38.976 -0.330 RESID 113 (N): H 7.944 7.944 7.816 0.128 RESID 114 (S): N 115.433 115.433 114.651 0.782 RESID 114 (S): HA 4.336 4.336 4.491 -0.155 RESID 114 (S): CA 58.711 58.711 59.289 -0.578 RESID 114 (S): CB 63.308 63.308 62.349 0.959 RESID 114 (S): H 7.962 7.962 8.630 -0.668 RESID 115 (Q): N 121.682 121.682 120.004 1.678 RESID 115 (Q): HA 4.274 4.274 4.628 -0.354 RESID 115 (Q): CA 56.193 56.193 54.951 1.242 RESID 115 (Q): CB 28.807 28.807 31.921 -3.114 RESID 115 (Q): H 8.207 8.207 8.212 -0.005 RESID 116 (T): N 114.715 114.715 110.746 3.969 RESID 116 (T): HA 4.225 4.225 4.823 -0.598 RESID 116 (T): CA 62.109 62.109 60.371 1.738 RESID 116 (T): CB 69.336 69.336 71.989 -2.653 RESID 116 (T): H 8.062 8.062 7.908 0.154 RESID 117 (D): N 122.602 122.602 122.574 0.028 RESID 117 (D): HA 4.568 4.568 4.365 0.203 RESID 117 (D): CA 54.204 54.204 56.844 -2.640 RESID 117 (D): CB 40.665 40.665 40.075 0.590 RESID 117 (D): H 8.065 8.065 8.951 -0.886 RESID 118 (L): N 122.140 122.140 119.850 2.290 RESID 118 (L): HA 4.155 4.155 4.517 -0.362 RESID 118 (L): CA 55.423 55.423 53.953 1.470 RESID 118 (L): CB 41.873 41.873 41.794 0.079 RESID 118 (L): H 8.085 8.085 7.757 0.328 RESID 119 (E): N 119.672 119.672 116.910 2.762 RESID 119 (E): HA 4.068 4.068 3.961 0.107 RESID 119 (E): CA 56.565 56.565 57.057 -0.492 RESID 119 (E): CB 29.572 29.572 27.638 1.934 RESID 119 (E): H 8.143 8.143 7.616 0.527 RESID 120 (H): N 118.301 118.301 116.249 2.052 RESID 120 (H): CA 55.883 55.883 57.512 -1.629 RESID 120 (H): CB 29.270 29.270 29.102 0.168 RESID 120 (H): H 8.107 8.107 8.529 -0.422 RESID 121 (H): HA 4.008 4.008 4.739 -0.731 RESID 121 (H): CA 55.166 55.166 56.353 -1.187 RESID 121 (H): CB 28.759 28.759 30.962 -2.203 RESID 122 (H): N 122.407 122.407 116.978 5.429 RESID 122 (H): HA 4.218 4.218 4.771 -0.553 RESID 122 (H): CA 56.081 56.081 53.701 2.380 RESID 122 (H): CB 29.371 29.371 33.738 -4.367 RESID 122 (H): H 8.489 8.489 7.903 0.586 RESID 123 (H): N 122.868 122.868 117.962 4.906 RESID 123 (H): HA 4.387 4.387 4.188 0.199 RESID 123 (H): CA 56.310 56.310 56.459 -0.149 RESID 123 (H): CB 29.502 29.502 28.957 0.545 RESID 123 (H): H 8.596 8.596 7.995 0.601 RESID 124 (H): N 123.734 123.734 121.192 2.542 RESID 124 (H): HA 4.557 4.557 4.895 -0.338 RESID 124 (H): CA 55.385 55.385 54.256 1.129 RESID 124 (H): CB 29.358 29.358 28.878 0.480 RESID 124 (H): H 8.255 8.255 8.108 0.147 N HA C CA CB H RESID 4 (E): -0.463 0.505 ----- 0.039 -0.077 -1.370 RESID 5 (L): -6.633 -0.369 ----- -0.306 -1.125 0.618 RESID 6 (S): -3.629 -0.121 ----- -0.913 0.496 -0.067 RESID 7 (Q): -5.295 -0.234 ----- -0.147 -0.239 0.757 RESID 8 (H): ----- -0.487 ----- -0.833 -0.679 ----- RESID 9 (E): 0.719 0.361 ----- 0.909 -0.360 -0.736 RESID 10 (R): -0.637 0.050 ----- -0.075 -0.765 1.358 RESID 11 (Y): 1.125 -0.029 ----- -1.082 -0.516 -1.081 RESID 12 (V): -0.174 -0.515 ----- 0.072 -0.343 -0.069 RESID 13 (E): 0.579 0.160 ----- 0.339 0.160 0.638 RESID 14 (Q): -0.532 -0.383 ----- 1.474 1.543 -0.336 RESID 15 (L): 1.269 -0.126 ----- 0.650 -0.503 -0.248 RESID 16 (K): ----- -0.204 ----- 0.202 -0.100 ----- RESID 17 (Q): -0.879 -0.203 ----- -0.160 -0.767 0.144 RESID 18 (A): -3.012 -0.372 ----- -0.042 -1.262 0.080 RESID 19 (L): -1.026 -0.326 ----- 0.724 -0.990 -0.384 RESID 20 (K): -3.544 -0.073 ----- -0.007 -1.867 0.537 RESID 21 (T): 4.586 -0.127 ----- 0.047 0.395 -0.538 RESID 22 (R): -0.952 -0.122 ----- -1.857 -1.691 -0.358 RESID 23 (G): 1.064 ----- ----- 0.133 ----- 0.174 RESID 24 (V): -2.538 0.136 ----- -2.008 0.738 -0.486 RESID 25 (K): 11.949 0.466 ----- -1.461 0.292 1.166 RESID 26 (V): -0.293 0.034 ----- -1.107 1.269 -1.084 RESID 27 (K): -2.485 -0.093 ----- 0.373 -4.055 0.606 RESID 28 (Y): ----- -0.443 ----- -2.812 1.913 ----- RESID 29 (A): -7.421 -0.437 ----- -0.446 -0.715 -0.392 RESID 30 (D): -1.059 -0.101 ----- 0.318 0.193 -1.853 RESID 31 (L): 2.203 -0.869 ----- -0.152 -1.732 -0.354 RESID 32 (L): 5.519 -0.539 ----- 0.263 -1.190 0.837 RESID 33 (K): -2.767 0.179 ----- -0.545 0.001 -0.573 RESID 34 (F): -3.248 ----- ----- -4.962 2.109 -0.208 RESID 35 (F): ----- -0.238 ----- -0.145 -2.293 ----- RESID 36 (D): 0.129 -0.487 ----- -0.643 -1.860 -0.398 RESID 37 (F): 3.003 -0.297 ----- -1.165 1.100 -0.789 RESID 38 (V): -0.968 -0.689 ----- 1.211 -0.176 0.529 RESID 39 (K): ----- -0.564 ----- -0.223 -0.385 ----- RESID 40 (D): ----- -0.081 ----- 0.806 -1.167 ----- RESID 41 (I): 4.076 0.021 ----- -2.497 -1.310 0.532 RESID 42 (C): 4.680 ----- ----- 1.135 0.510 -0.472 RESID 43 (P): ----- 0.059 ----- 0.076 -1.054 ----- RESID 44 (W): -5.579 -0.221 ----- -3.298 -2.206 -1.533 RESID 45 (F): 5.035 -0.936 ----- 9.172 -3.649 -0.708 RESID 46 (P): ----- -0.166 ----- -0.095 -1.260 ----- RESID 47 (Q): -2.424 0.082 ----- 0.412 1.702 -1.674 RESID 48 (E): -0.776 -0.189 ----- 1.422 -1.316 -0.511 RESID 49 (G): -1.937 ----- ----- 1.378 ----- -0.286 RESID 50 (T): 1.319 -0.164 ----- 1.606 -0.225 0.286 RESID 51 (I): ----- -0.214 ----- -1.065 -4.337 ----- RESID 52 (D): -5.667 -0.125 ----- -1.202 -0.520 -0.978 RESID 53 (I): 1.609 -0.142 ----- -0.051 -2.339 0.105 RESID 54 (K): 1.846 -0.114 ----- 0.031 -0.570 -0.013 RESID 55 (R): 0.568 0.231 ----- 0.404 -0.107 0.194 RESID 56 (W): -1.920 0.008 ----- -1.525 0.603 -0.140 RESID 57 (R): 2.974 0.186 ----- 1.422 0.046 0.909 RESID 58 (R): 1.018 ----- ----- 0.213 -0.419 -0.148 RESID 59 (V): ----- 0.077 ----- 0.829 -0.152 0.022 RESID 60 (G): -0.644 ----- ----- -0.953 ----- -0.673 RESID 61 (D): -0.098 -0.528 ----- -0.030 -1.232 0.115 RESID 62 (C): 2.276 0.262 ----- -1.209 -0.153 0.342 RESID 63 (F): 1.578 -0.031 ----- -2.454 -0.720 1.135 RESID 64 (Q): -1.368 0.198 ----- 0.455 0.111 -0.114 RESID 65 (D): -1.985 0.110 ----- 0.090 -1.280 -0.210 RESID 66 (Y): 1.626 0.566 ----- -0.821 -0.109 -0.468 RESID 67 (Y): 4.822 -0.265 ----- 0.304 0.227 0.855 RESID 68 (N): 1.198 -0.066 ----- -0.913 -0.467 0.290 RESID 69 (T): -1.118 -0.221 ----- 0.044 1.098 -0.320 RESID 70 (F): -0.217 0.173 ----- 0.201 2.622 1.339 RESID 71 (G): 1.257 ----- ----- 0.227 ----- 0.458 RESID 72 (P): ----- 0.315 ----- 1.094 0.458 ----- RESID 73 (E): -8.980 -0.147 ----- 0.075 -0.709 0.144 RESID 74 (K): -2.052 -0.017 ----- 0.534 2.996 -0.625 RESID 75 (V): -6.699 0.092 ----- 1.139 0.126 -0.006 RESID 76 (P): ----- 0.007 ----- -1.335 -1.000 ----- RESID 77 (V): 0.028 -0.346 ----- 1.411 -0.715 -0.382 RESID 78 (I): ----- -0.065 ----- -2.845 0.123 0.450 RESID 79 (A): 0.040 -0.132 ----- 0.233 -0.606 -0.083 RESID 80 (F): -1.657 -0.140 ----- 1.293 -1.654 -0.934 RESID 81 (S): 0.955 -0.235 ----- -1.476 0.034 0.657 RESID 82 (Y): -1.371 0.034 ----- -4.637 -0.966 0.757 RESID 83 (W): -1.029 ----- ----- -4.713 -0.920 -0.810 RESID 84 (N): ----- -0.058 ----- 0.228 1.033 ----- RESID 85 (L): ----- 0.092 ----- 1.241 0.016 ----- RESID 86 (I): -3.363 0.123 ----- -2.398 -1.157 0.318 RESID 87 (K): ----- -0.379 ----- 1.094 -0.460 ----- RESID 88 (E): -0.544 -0.442 ----- 0.742 -0.275 0.073 RESID 89 (L): -3.916 -0.262 ----- 0.779 -0.826 -0.247 RESID 90 (I): -5.039 -0.247 ----- 0.796 0.108 0.174 RESID 91 (D): ----- -0.755 ----- 0.721 0.561 ----- RESID 92 (K): 0.663 ----- ----- 3.109 -0.045 0.206 RESID 93 (K): ----- 0.516 ----- -3.709 0.327 ----- RESID 94 (E): -4.198 0.054 ----- 0.146 -1.937 0.608 RESID 95 (V): 4.520 0.596 ----- 3.304 1.336 0.123 RESID 97 (P): ----- -0.378 ----- 0.602 -0.812 ----- RESID 98 (Q): -2.146 -0.158 ----- -0.028 0.457 -0.576 RESID 99 (V): 3.297 -0.365 ----- 0.424 0.054 -0.238 RESID 100 (M): 3.990 -0.527 ----- 1.077 -0.990 -0.020 RESID 101 (A): -2.101 0.079 ----- 0.366 -0.966 0.309 RESID 102 (A): -1.376 -0.172 ----- 0.400 -1.103 -0.749 RESID 103 (V): 4.416 0.197 ----- -4.199 2.125 0.851 RESID 104 (A): 7.582 0.090 ----- -2.401 0.578 0.769 RESID 105 (Q): 3.742 ----- ----- -0.126 -0.631 0.443 RESID 106 (T): ----- 0.057 ----- -3.650 0.356 ----- RESID 107 (E): 2.803 -0.174 ----- -0.362 -1.229 0.820 RESID 108 (E): 6.658 0.075 ----- -0.580 0.059 -0.334 RESID 109 (I): 6.603 -0.203 ----- -1.366 -0.208 -0.639 RESID 110 (L): 0.808 0.120 ----- -1.684 -8.726 0.077 RESID 111 (K): ----- 0.031 ----- -1.665 0.148 ----- RESID 112 (S): 3.032 0.080 ----- -2.091 1.090 -0.032 RESID 113 (N): 3.041 -0.167 ----- 1.074 -0.330 0.128 RESID 114 (S): 0.782 -0.155 ----- -0.578 0.959 -0.668 RESID 115 (Q): 1.678 -0.354 ----- 1.242 -3.114 -0.005 RESID 116 (T): 3.969 -0.598 ----- 1.738 -2.653 0.154 RESID 117 (D): 0.028 0.203 ----- -2.640 0.590 -0.886 RESID 118 (L): 2.290 -0.362 ----- 1.470 0.079 0.328 RESID 119 (E): 2.762 0.107 ----- -0.492 1.934 0.527 RESID 120 (H): 2.052 ----- ----- -1.629 0.168 -0.422 RESID 121 (H): ----- -0.731 ----- -1.187 -2.203 ----- RESID 122 (H): 5.429 -0.553 ----- 2.380 -4.367 0.586 RESID 123 (H): 4.906 0.199 ----- -0.149 0.545 0.601 RESID 124 (H): 2.542 -0.338 ----- 1.129 0.480 0.147 DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 99 Average Difference: -0.335 +/- 3.463 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 114 Average Difference: 0.118 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.752 ppm Count: 121 Average Difference: 0.201 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 117 Average Difference: 0.458 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 101 Average Difference: 0.030 +/- 0.643 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 121.042 1.318 RESID 3 (Q): HA 3.888 3.888 4.338 -0.450 RESID 3 (Q): CA 58.742 58.742 56.960 1.782 RESID 3 (Q): CB 28.383 28.383 28.297 0.086 RESID 3 (Q): H 9.398 9.398 8.763 0.635 RESID 4 (E): N 119.689 119.689 119.745 -0.056 RESID 4 (E): HA 4.674 4.674 4.189 0.485 RESID 4 (E): CA 57.807 57.807 58.323 -0.516 RESID 4 (E): CB 28.700 28.700 28.736 -0.036 RESID 4 (E): H 7.464 7.464 8.905 -1.442 RESID 5 (L): N 114.872 114.872 122.362 -7.490 RESID 5 (L): HA 3.701 3.701 4.102 -0.401 RESID 5 (L): CA 57.738 57.738 58.222 -0.484 RESID 5 (L): CB 40.815 40.815 41.988 -1.173 RESID 5 (L): H 8.206 8.206 7.546 0.660 RESID 6 (S): N 109.762 109.762 112.932 -3.170 RESID 6 (S): HA 4.092 4.092 4.146 -0.054 RESID 6 (S): CA 60.415 60.415 61.863 -1.448 RESID 6 (S): CB 63.391 63.391 62.641 0.750 RESID 6 (S): H 8.253 8.253 8.326 -0.073 RESID 7 (Q): N 117.498 117.498 122.721 -5.223 RESID 7 (Q): HA 3.955 3.955 4.192 -0.237 RESID 7 (Q): CA 58.425 58.425 58.749 -0.324 RESID 7 (Q): CB 28.739 28.739 28.521 0.218 RESID 7 (Q): H 8.673 8.673 7.862 0.811 RESID 8 (H): HA 3.797 3.797 4.338 -0.541 RESID 8 (H): CA 59.055 59.055 59.992 -0.937 RESID 8 (H): CB 29.109 29.109 30.218 -1.109 RESID 9 (E): N 120.354 120.354 119.577 0.777 RESID 9 (E): HA 3.959 3.959 4.229 -0.270 RESID 9 (E): CA 60.258 60.258 59.323 0.935 RESID 9 (E): CB 29.227 29.227 29.857 -0.630 RESID 9 (E): H 7.690 7.690 8.483 -0.793 RESID 10 (R): N 118.753 118.753 120.176 -1.423 RESID 10 (R): HA 4.099 4.099 4.126 -0.027 RESID 10 (R): CA 58.221 58.221 58.562 -0.341 RESID 10 (R): CB 29.095 29.095 29.964 -0.869 RESID 10 (R): H 8.928 8.928 8.081 0.847 RESID 11 (Y): N 121.288 121.288 119.567 1.721 RESID 11 (Y): HA 4.189 4.189 4.287 -0.098 RESID 11 (Y): CA 61.236 61.236 62.435 -1.199 RESID 11 (Y): CB 37.861 37.861 38.397 -0.536 RESID 11 (Y): H 7.562 7.562 8.849 -1.287 RESID 12 (V): N 119.304 119.304 119.639 -0.335 RESID 12 (V): HA 3.083 3.083 3.626 -0.543 RESID 12 (V): CA 66.835 66.835 66.675 0.160 RESID 12 (V): CB 31.099 31.099 31.781 -0.682 RESID 12 (V): H 8.075 8.075 7.815 0.260 RESID 13 (E): N 119.685 119.685 119.800 -0.115 RESID 13 (E): HA 4.155 4.155 4.012 0.143 RESID 13 (E): CA 59.425 59.425 59.200 0.225 RESID 13 (E): CB 29.188 29.188 29.220 -0.032 RESID 13 (E): H 8.278 8.278 7.767 0.511 RESID 14 (Q): N 119.682 119.682 119.638 0.044 RESID 14 (Q): HA 3.656 3.656 3.998 -0.342 RESID 14 (Q): CA 59.969 59.969 59.005 0.964 RESID 14 (Q): CB 29.673 29.673 28.620 1.053 RESID 14 (Q): H 7.653 7.653 8.189 -0.536 RESID 15 (L): N 121.000 121.000 118.100 2.900 RESID 15 (L): HA 3.921 3.921 4.149 -0.228 RESID 15 (L): CA 58.455 58.455 56.667 1.788 RESID 15 (L): CB 40.760 40.760 41.111 -0.351 RESID 15 (L): H 8.402 8.402 8.533 -0.131 RESID 16 (K): HA 3.696 3.696 3.881 -0.185 RESID 16 (K): CA 60.258 60.258 60.438 -0.180 RESID 16 (K): CB 32.135 32.135 32.293 -0.158 RESID 17 (Q): N 117.558 117.558 118.338 -0.780 RESID 17 (Q): HA 3.887 3.887 4.064 -0.177 RESID 17 (Q): CA 58.442 58.442 58.687 -0.245 RESID 17 (Q): CB 28.045 28.045 28.689 -0.643 RESID 17 (Q): H 7.849 7.849 7.797 0.052 RESID 18 (A): N 120.288 120.288 123.106 -2.818 RESID 18 (A): HA 3.788 3.788 4.137 -0.349 RESID 18 (A): CA 54.893 54.893 54.862 0.031 RESID 18 (A): CB 17.396 17.396 18.610 -1.214 RESID 18 (A): H 8.504 8.504 8.106 0.398 RESID 19 (L): N 116.974 116.974 118.201 -1.227 RESID 19 (L): HA 3.759 3.759 4.037 -0.278 RESID 19 (L): CA 57.552 57.552 56.834 0.718 RESID 19 (L): CB 40.693 40.693 41.626 -0.933 RESID 19 (L): H 8.143 8.143 8.347 -0.204 RESID 20 (K): N 117.776 117.776 121.369 -3.593 RESID 20 (K): HA 3.955 3.955 4.039 -0.084 RESID 20 (K): CA 59.544 59.544 59.578 -0.034 RESID 20 (K): CB 30.486 30.486 32.379 -1.893 RESID 20 (K): H 8.340 8.340 8.066 0.274 RESID 21 (T): N 116.373 116.373 112.066 4.307 RESID 21 (T): HA 4.107 4.107 4.206 -0.099 RESID 21 (T): CA 64.611 64.611 64.619 -0.008 RESID 21 (T): CB 68.811 68.811 68.336 0.475 RESID 21 (T): H 7.302 7.302 7.848 -0.546 RESID 22 (R): N 118.647 118.647 119.923 -1.276 RESID 22 (R): HA 4.362 4.362 4.486 -0.124 RESID 22 (R): CA 54.065 54.065 55.671 -1.606 RESID 22 (R): CB 29.528 29.528 31.282 -1.754 RESID 22 (R): H 7.290 7.290 7.440 -0.150 RESID 23 (G): N 108.637 108.637 108.698 -0.061 RESID 23 (G): CA 46.112 46.112 45.385 0.727 RESID 23 (G): H 7.881 7.881 7.698 0.183 RESID 24 (V): N 117.390 117.390 120.847 -3.457 RESID 24 (V): HA 4.014 4.014 4.309 -0.295 RESID 24 (V): CA 61.668 61.668 60.606 1.062 RESID 24 (V): CB 32.372 32.372 29.441 2.931 RESID 24 (V): H 7.333 7.333 7.684 -0.351 RESID 25 (K): N 127.322 127.322 120.020 7.302 RESID 25 (K): HA 4.332 4.332 3.991 0.341 RESID 25 (K): CA 55.762 55.762 57.239 -1.477 RESID 25 (K): CB 31.761 31.761 31.820 -0.059 RESID 25 (K): H 8.722 8.722 7.678 1.044 RESID 26 (V): N 120.568 120.568 118.177 2.391 RESID 26 (V): HA 4.078 4.078 4.268 -0.190 RESID 26 (V): CA 60.665 60.665 61.849 -1.184 RESID 26 (V): CB 33.647 33.647 33.131 0.516 RESID 26 (V): H 7.119 7.119 8.211 -1.092 RESID 27 (K): N 125.675 125.675 127.776 -2.101 RESID 27 (K): HA 4.326 4.326 4.381 -0.055 RESID 27 (K): CA 55.411 55.411 55.294 0.117 RESID 27 (K): CB 31.959 31.959 34.981 -3.022 RESID 27 (K): H 8.570 8.570 8.059 0.511 RESID 28 (Y): HA 4.017 4.017 4.465 -0.448 RESID 28 (Y): CA 56.412 56.412 58.788 -2.376 RESID 28 (Y): CB 40.840 40.840 38.846 1.994 RESID 29 (A): N 120.743 120.743 128.274 -7.531 RESID 29 (A): HA 3.668 3.668 4.190 -0.522 RESID 29 (A): CA 54.678 54.678 54.685 -0.007 RESID 29 (A): CB 18.000 18.000 18.868 -0.868 RESID 29 (A): H 8.323 8.323 8.731 -0.408 RESID 30 (D): N 117.202 117.202 117.361 -0.159 RESID 30 (D): HA 4.281 4.281 4.442 -0.161 RESID 30 (D): CA 56.553 56.553 55.956 0.597 RESID 30 (D): CB 39.807 39.807 40.038 -0.231 RESID 30 (D): H 6.872 6.872 8.546 -1.674 RESID 31 (L): N 122.273 122.273 118.635 3.638 RESID 31 (L): HA 3.546 3.546 4.333 -0.787 RESID 31 (L): CA 56.725 56.725 56.511 0.214 RESID 31 (L): CB 40.658 40.658 42.233 -1.575 RESID 31 (L): H 7.433 7.433 7.621 -0.188 RESID 32 (L): N 123.376 123.376 119.233 4.143 RESID 32 (L): HA 3.615 3.615 4.243 -0.628 RESID 32 (L): CA 58.096 58.096 58.322 -0.226 RESID 32 (L): CB 40.542 40.542 41.987 -1.445 RESID 32 (L): H 8.727 8.727 7.936 0.791 RESID 33 (K): N 118.078 118.078 120.028 -1.950 RESID 33 (K): HA 4.213 4.213 4.602 -0.389 RESID 33 (K): CA 59.098 59.098 58.967 0.131 RESID 33 (K): CB 31.890 31.890 32.044 -0.154 RESID 33 (K): H 7.149 7.149 7.761 -0.612 RESID 34 (F): N 117.398 117.398 121.534 -4.136 RESID 34 (F): CA 56.695 56.695 61.838 -5.143 RESID 34 (F): CB 41.219 41.219 39.201 2.018 RESID 34 (F): H 7.633 7.633 8.166 -0.533 RESID 35 (F): HA 3.793 3.793 4.107 -0.314 RESID 35 (F): CA 61.592 61.592 61.912 -0.320 RESID 35 (F): CB 37.014 37.014 39.507 -2.493 RESID 36 (D): N 120.136 120.136 119.234 0.902 RESID 36 (D): HA 4.096 4.096 4.337 -0.241 RESID 36 (D): CA 56.941 56.941 57.113 -0.172 RESID 36 (D): CB 39.104 39.104 40.492 -1.388 RESID 36 (D): H 8.330 8.330 8.946 -0.616 RESID 37 (F): N 121.883 121.883 121.388 0.495 RESID 37 (F): HA 4.258 4.258 4.424 -0.166 RESID 37 (F): CA 59.698 59.698 60.705 -1.007 RESID 37 (F): CB 40.185 40.185 39.270 0.915 RESID 37 (F): H 7.794 7.794 7.865 -0.071 RESID 38 (V): N 118.525 118.525 118.847 -0.322 RESID 38 (V): HA 3.039 3.039 3.361 -0.322 RESID 38 (V): CA 66.882 66.882 66.069 0.813 RESID 38 (V): CB 30.688 30.688 30.922 -0.234 RESID 38 (V): H 8.262 8.262 7.729 0.533 RESID 39 (K): HA 3.456 3.456 3.822 -0.366 RESID 39 (K): CA 59.054 59.054 59.338 -0.284 RESID 39 (K): CB 31.696 31.696 31.786 -0.090 RESID 40 (D): HA 4.445 4.445 4.346 0.099 RESID 40 (D): CA 56.985 56.985 56.326 0.659 RESID 40 (D): CB 40.692 40.692 41.409 -0.717 RESID 41 (I): N 120.641 120.641 112.686 7.955 RESID 41 (I): HA 4.025 4.025 4.176 -0.151 RESID 41 (I): CA 61.652 61.652 62.291 -0.639 RESID 41 (I): CB 38.064 38.064 38.413 -0.349 RESID 41 (I): H 8.788 8.788 7.797 0.991 RESID 42 (C): N 117.896 117.896 119.260 -1.364 RESID 42 (C): CA 56.172 56.172 56.130 0.042 RESID 42 (C): CB 28.324 28.324 27.805 0.519 RESID 42 (C): H 7.180 7.180 7.753 -0.573 RESID 43 (P): HA 4.315 4.315 4.052 0.263 RESID 43 (P): CA 65.003 65.003 64.690 0.313 RESID 43 (P): CB 30.715 30.715 31.051 -0.336 RESID 44 (W): N 113.823 113.823 115.696 -1.873 RESID 44 (W): HA 4.305 4.305 4.575 -0.270 RESID 44 (W): CA 55.398 55.398 56.166 -0.768 RESID 44 (W): CB 27.811 27.811 28.966 -1.155 RESID 44 (W): H 6.591 6.591 7.815 -1.224 RESID 45 (F): N 123.100 123.100 116.677 6.423 RESID 45 (F): HA 4.001 4.001 4.912 -0.911 RESID 45 (F): CA 62.809 62.809 55.802 7.007 RESID 45 (F): CB 34.935 34.935 37.806 -2.872 RESID 45 (F): H 7.239 7.239 7.718 -0.479 RESID 46 (P): HA 4.012 4.012 4.207 -0.195 RESID 46 (P): CA 64.531 64.531 64.850 -0.319 RESID 46 (P): CB 30.487 30.487 31.645 -1.158 RESID 47 (Q): N 114.502 114.502 115.806 -1.304 RESID 47 (Q): HA 3.937 3.937 4.142 -0.205 RESID 47 (Q): CA 58.404 58.404 57.706 0.698 RESID 47 (Q): CB 28.320 28.320 28.105 0.215 RESID 47 (Q): H 6.518 6.518 8.422 -1.904 RESID 48 (E): N 117.358 117.358 119.016 -1.658 RESID 48 (E): HA 4.038 4.038 4.205 -0.167 RESID 48 (E): CA 58.172 58.172 56.678 1.494 RESID 48 (E): CB 28.954 28.954 30.304 -1.350 RESID 48 (E): H 7.318 7.318 7.855 -0.537 RESID 49 (G): N 105.534 105.534 108.235 -2.701 RESID 49 (G): CA 47.303 47.303 46.032 1.270 RESID 49 (G): H 7.296 7.296 7.647 -0.351 RESID 50 (T): N 114.069 114.069 113.676 0.393 RESID 50 (T): HA 4.234 4.234 4.389 -0.155 RESID 50 (T): CA 61.683 61.683 60.599 1.085 RESID 50 (T): CB 70.718 70.718 71.133 -0.415 RESID 50 (T): H 7.597 7.597 7.391 0.206 RESID 51 (I): HA 4.125 4.125 3.975 0.150 RESID 51 (I): CA 59.870 59.870 62.039 -2.169 RESID 51 (I): CB 35.288 35.288 39.154 -3.866 RESID 52 (D): N 121.791 121.791 123.775 -1.984 RESID 52 (D): HA 4.623 4.623 4.694 -0.071 RESID 52 (D): CA 51.732 51.732 53.074 -1.342 RESID 52 (D): CB 42.461 42.461 43.728 -1.267 RESID 52 (D): H 7.168 7.168 7.833 -0.665 RESID 53 (I): N 119.537 119.537 118.491 1.046 RESID 53 (I): HA 4.135 4.135 4.473 -0.338 RESID 53 (I): CA 61.796 61.796 62.151 -0.355 RESID 53 (I): CB 37.815 37.815 40.355 -2.540 RESID 53 (I): H 8.336 8.336 8.287 0.049 RESID 54 (K): N 123.592 123.592 121.739 1.853 RESID 54 (K): HA 4.105 4.105 4.206 -0.101 RESID 54 (K): CA 59.972 59.972 59.703 0.269 RESID 54 (K): CB 31.748 31.748 32.100 -0.352 RESID 54 (K): H 8.104 8.104 8.120 -0.016 RESID 55 (R): N 120.511 120.511 119.595 0.916 RESID 55 (R): HA 4.301 4.301 4.154 0.147 RESID 55 (R): CA 59.903 59.903 59.670 0.233 RESID 55 (R): CB 30.056 30.056 30.287 -0.231 RESID 55 (R): H 9.196 9.196 8.920 0.276 RESID 56 (W): N 120.681 120.681 121.092 -0.411 RESID 56 (W): HA 4.703 4.703 4.703 0.000 RESID 56 (W): CA 59.406 59.406 60.640 -1.234 RESID 56 (W): CB 30.014 30.014 29.343 0.671 RESID 56 (W): H 8.899 8.899 8.083 0.816 RESID 57 (R): N 122.115 122.115 118.904 3.211 RESID 57 (R): HA 4.407 4.407 4.201 0.206 RESID 57 (R): CA 60.027 60.027 59.475 0.552 RESID 57 (R): CB 29.786 29.786 30.378 -0.592 RESID 57 (R): H 9.210 9.210 8.514 0.696 RESID 58 (R): N 120.918 120.918 119.172 1.746 RESID 58 (R): CA 59.845 59.845 59.864 -0.019 RESID 58 (R): CB 29.729 29.729 30.357 -0.628 RESID 58 (R): H 7.640 7.640 7.821 -0.181 RESID 59 (V): HA 3.764 3.764 3.811 -0.047 RESID 59 (V): CA 66.000 66.000 65.497 0.503 RESID 59 (V): CB 30.832 30.832 31.595 -0.762 RESID 59 (V): H 7.916 7.916 7.715 0.201 RESID 60 (G): N 106.856 106.856 107.283 -0.427 RESID 60 (G): CA 46.081 46.081 47.003 -0.922 RESID 60 (G): H 7.623 7.623 8.297 -0.674 RESID 61 (D): N 123.308 123.308 123.133 0.175 RESID 61 (D): HA 4.225 4.225 4.607 -0.382 RESID 61 (D): CA 56.800 56.800 56.801 -0.001 RESID 61 (D): CB 39.484 39.484 40.709 -1.225 RESID 61 (D): H 8.203 8.203 8.050 0.153 RESID 62 (C): N 120.841 120.841 118.552 2.289 RESID 62 (C): HA 4.238 4.238 4.127 0.111 RESID 62 (C): CA 62.950 62.950 64.292 -1.342 RESID 62 (C): CB 26.503 26.503 27.180 -0.677 RESID 62 (C): H 7.795 7.795 7.743 0.052 RESID 63 (F): N 119.763 119.763 120.374 -0.611 RESID 63 (F): HA 4.278 4.278 4.335 -0.057 RESID 63 (F): CA 58.657 58.657 61.644 -2.987 RESID 63 (F): CB 36.990 36.990 39.446 -2.456 RESID 63 (F): H 8.647 8.647 8.165 0.482 RESID 64 (Q): N 118.578 118.578 119.504 -0.926 RESID 64 (Q): HA 4.308 4.308 4.009 0.299 RESID 64 (Q): CA 59.333 59.333 58.761 0.571 RESID 64 (Q): CB 28.579 28.579 28.213 0.366 RESID 64 (Q): H 8.261 8.261 8.381 -0.120 RESID 65 (D): N 119.534 119.534 121.998 -2.464 RESID 65 (D): HA 4.484 4.484 4.272 0.212 RESID 65 (D): CA 57.329 57.329 57.176 0.153 RESID 65 (D): CB 39.671 39.671 40.878 -1.207 RESID 65 (D): H 8.338 8.338 8.377 -0.039 RESID 66 (Y): N 123.600 123.600 122.049 1.551 RESID 66 (Y): HA 4.502 4.502 4.032 0.470 RESID 66 (Y): CA 61.231 61.231 61.907 -0.677 RESID 66 (Y): CB 38.433 38.433 38.263 0.170 RESID 66 (Y): H 7.804 7.804 8.217 -0.413 RESID 67 (Y): N 122.825 122.825 118.656 4.169 RESID 67 (Y): HA 3.997 3.997 3.570 0.427 RESID 67 (Y): CA 61.903 61.903 61.005 0.898 RESID 67 (Y): CB 38.946 38.946 38.126 0.820 RESID 67 (Y): H 9.100 9.100 8.381 0.719 RESID 68 (N): N 118.826 118.826 116.634 2.192 RESID 68 (N): HA 4.283 4.283 4.158 0.125 RESID 68 (N): CA 55.432 55.432 55.504 -0.072 RESID 68 (N): CB 37.876 37.876 38.303 -0.427 RESID 68 (N): H 8.853 8.853 8.279 0.574 RESID 69 (T): N 114.242 114.242 113.890 0.352 RESID 69 (T): HA 3.837 3.837 3.812 0.025 RESID 69 (T): CA 65.328 65.328 65.562 -0.234 RESID 69 (T): CB 69.249 69.249 68.415 0.834 RESID 69 (T): H 7.847 7.847 7.870 -0.023 RESID 70 (F): N 117.970 117.970 118.043 -0.073 RESID 70 (F): HA 4.564 4.564 4.596 -0.032 RESID 70 (F): CA 58.242 58.242 57.943 0.299 RESID 70 (F): CB 41.074 41.074 39.812 1.262 RESID 70 (F): H 8.489 8.489 7.339 1.150 RESID 71 (G): N 109.516 109.516 105.586 3.930 RESID 71 (G): CA 45.032 45.032 44.252 0.780 RESID 71 (G): H 7.968 7.968 8.005 -0.037 RESID 72 (P): HA 4.711 4.711 4.350 0.361 RESID 72 (P): CA 63.297 63.297 62.533 0.764 RESID 72 (P): CB 31.744 31.744 32.115 -0.371 RESID 73 (E): N 117.720 117.720 124.644 -6.924 RESID 73 (E): HA 3.899 3.899 4.143 -0.244 RESID 73 (E): CA 58.736 58.736 58.831 -0.096 RESID 73 (E): CB 28.863 28.863 30.179 -1.316 RESID 73 (E): H 8.586 8.586 8.910 -0.324 RESID 74 (K): N 116.974 116.974 117.757 -0.783 RESID 74 (K): HA 4.389 4.389 4.476 -0.087 RESID 74 (K): CA 55.185 55.185 56.466 -1.281 RESID 74 (K): CB 34.087 34.087 34.103 -0.016 RESID 74 (K): H 7.505 7.505 8.277 -0.772 RESID 75 (V): N 117.309 117.309 121.555 -4.246 RESID 75 (V): HA 4.313 4.313 4.505 -0.192 RESID 75 (V): CA 62.045 62.045 59.733 2.312 RESID 75 (V): CB 31.984 31.984 32.947 -0.963 RESID 75 (V): H 7.402 7.402 7.716 -0.314 RESID 76 (P): HA 4.562 4.562 4.697 -0.135 RESID 76 (P): CA 61.687 61.687 62.923 -1.236 RESID 76 (P): CB 31.731 31.731 32.761 -1.030 RESID 77 (V): N 120.870 120.870 123.428 -2.558 RESID 77 (V): HA 3.828 3.828 4.225 -0.397 RESID 77 (V): CA 65.838 65.838 64.222 1.616 RESID 77 (V): CB 31.387 31.387 32.257 -0.870 RESID 77 (V): H 8.473 8.473 8.815 -0.342 RESID 78 (I): HA 3.852 3.852 3.922 -0.070 RESID 78 (I): CA 61.125 61.125 64.021 -2.896 RESID 78 (I): CB 37.135 37.135 37.086 0.049 RESID 78 (I): H 8.388 8.388 8.092 0.296 RESID 79 (A): N 123.960 123.960 123.011 0.949 RESID 79 (A): HA 3.890 3.890 4.099 -0.209 RESID 79 (A): CA 54.889 54.889 54.802 0.087 RESID 79 (A): CB 17.623 17.623 18.383 -0.760 RESID 79 (A): H 7.953 7.953 7.710 0.243 RESID 80 (F): N 114.330 114.330 114.641 -0.311 RESID 80 (F): HA 4.431 4.431 4.528 -0.097 RESID 80 (F): CA 61.312 61.312 60.035 1.278 RESID 80 (F): CB 37.656 37.656 39.102 -1.446 RESID 80 (F): H 7.499 7.499 8.156 -0.657 RESID 81 (S): N 115.971 115.971 114.092 1.879 RESID 81 (S): HA 4.206 4.206 4.463 -0.257 RESID 81 (S): CA 58.432 58.432 59.532 -1.100 RESID 81 (S): CB 63.575 63.575 63.562 0.013 RESID 81 (S): H 8.225 8.225 7.524 0.701 RESID 82 (Y): N 121.997 121.997 123.117 -1.120 RESID 82 (Y): HA 4.447 4.447 4.358 0.089 RESID 82 (Y): CA 55.885 55.885 60.737 -4.852 RESID 82 (Y): CB 37.838 37.838 39.005 -1.167 RESID 82 (Y): H 8.378 8.378 7.786 0.592 RESID 83 (W): N 120.268 120.268 120.985 -0.717 RESID 83 (W): CA 57.393 57.393 62.089 -4.696 RESID 83 (W): CB 28.894 28.894 29.877 -0.983 RESID 83 (W): H 8.546 8.546 9.640 -1.094 RESID 84 (N): HA 4.220 4.220 4.082 0.138 RESID 84 (N): CA 56.629 56.629 56.345 0.284 RESID 84 (N): CB 39.065 39.065 37.648 1.417 RESID 85 (L): HA 4.046 4.046 4.248 -0.202 RESID 85 (L): CA 58.142 58.142 57.132 1.010 RESID 85 (L): CB 41.692 41.692 41.940 -0.248 RESID 86 (I): N 117.000 117.000 119.618 -2.618 RESID 86 (I): HA 3.446 3.446 3.293 0.153 RESID 86 (I): CA 61.283 61.283 63.576 -2.293 RESID 86 (I): CB 34.412 34.412 35.719 -1.307 RESID 86 (I): H 7.882 7.882 7.394 0.488 RESID 87 (K): HA 3.226 3.226 3.730 -0.504 RESID 87 (K): CA 59.996 59.996 58.777 1.219 RESID 87 (K): CB 31.050 31.050 31.517 -0.467 RESID 88 (E): N 116.404 116.404 117.261 -0.857 RESID 88 (E): HA 3.847 3.847 4.328 -0.481 RESID 88 (E): CA 58.911 58.911 58.101 0.810 RESID 88 (E): CB 28.969 28.969 29.156 -0.187 RESID 88 (E): H 7.689 7.689 7.707 -0.018 RESID 89 (L): N 118.193 118.193 121.348 -3.155 RESID 89 (L): HA 3.889 3.889 4.115 -0.226 RESID 89 (L): CA 57.963 57.963 56.709 1.254 RESID 89 (L): CB 41.300 41.300 42.023 -0.723 RESID 89 (L): H 7.415 7.415 7.546 -0.131 RESID 90 (I): N 115.471 115.471 120.299 -4.828 RESID 90 (I): HA 3.418 3.418 3.679 -0.261 RESID 90 (I): CA 64.908 64.908 64.132 0.776 RESID 90 (I): CB 37.594 37.594 37.695 -0.101 RESID 90 (I): H 7.718 7.718 7.571 0.147 RESID 91 (D): HA 3.720 3.720 4.491 -0.771 RESID 91 (D): CA 57.664 57.664 56.719 0.945 RESID 91 (D): CB 40.532 40.532 40.142 0.391 RESID 92 (K): N 119.253 119.253 118.713 0.540 RESID 92 (K): CA 58.897 58.897 56.962 1.935 RESID 92 (K): CB 31.988 31.988 32.452 -0.464 RESID 92 (K): H 7.869 7.869 7.528 0.341 RESID 93 (K): HA 4.531 4.531 3.974 0.557 RESID 93 (K): CA 55.258 55.258 59.210 -3.952 RESID 93 (K): CB 32.169 32.169 32.119 0.050 RESID 94 (E): N 116.729 116.729 119.071 -2.342 RESID 94 (E): HA 4.133 4.133 4.143 -0.010 RESID 94 (E): CA 59.319 59.319 58.299 1.020 RESID 94 (E): CB 27.375 27.375 28.749 -1.374 RESID 94 (E): H 8.393 8.393 8.245 0.148 RESID 95 (V): N 121.696 121.696 117.707 3.989 RESID 95 (V): HA 4.482 4.482 3.860 0.622 RESID 95 (V): CA 66.721 66.721 63.976 2.745 RESID 95 (V): CB 33.894 33.894 32.339 1.555 RESID 95 (V): H 7.923 7.923 7.781 0.142 RESID 97 (P): HA 4.358 4.358 4.680 -0.322 RESID 97 (P): CA 62.607 62.607 62.380 0.227 RESID 97 (P): CB 31.874 31.874 32.521 -0.647 RESID 98 (Q): N 117.731 117.731 119.625 -1.894 RESID 98 (Q): HA 3.925 3.925 4.056 -0.131 RESID 98 (Q): CA 58.608 58.608 58.445 0.163 RESID 98 (Q): CB 28.521 28.521 27.770 0.751 RESID 98 (Q): H 8.359 8.359 8.825 -0.466 RESID 99 (V): N 121.326 121.326 118.455 2.871 RESID 99 (V): HA 3.420 3.420 3.751 -0.331 RESID 99 (V): CA 66.404 66.404 66.060 0.344 RESID 99 (V): CB 31.619 31.619 31.357 0.262 RESID 99 (V): H 7.901 7.901 8.249 -0.348 RESID 100 (M): N 120.447 120.447 116.230 4.217 RESID 100 (M): HA 3.812 3.812 4.397 -0.585 RESID 100 (M): CA 59.297 59.297 56.379 2.918 RESID 100 (M): CB 32.099 32.099 32.180 -0.081 RESID 100 (M): H 7.509 7.509 7.710 -0.201 RESID 101 (A): N 119.458 119.458 121.336 -1.878 RESID 101 (A): HA 4.210 4.210 4.167 0.043 RESID 101 (A): CA 54.752 54.752 54.291 0.461 RESID 101 (A): CB 17.521 17.521 18.473 -0.952 RESID 101 (A): H 7.889 7.889 7.605 0.284 RESID 102 (A): N 119.627 119.627 120.942 -1.315 RESID 102 (A): HA 3.993 3.993 4.185 -0.192 RESID 102 (A): CA 54.888 54.888 54.270 0.618 RESID 102 (A): CB 17.344 17.344 18.494 -1.149 RESID 102 (A): H 7.563 7.563 8.331 -0.768 RESID 103 (V): N 122.690 122.690 118.105 4.585 RESID 103 (V): HA 4.073 4.073 3.900 0.173 RESID 103 (V): CA 61.685 61.685 65.766 -4.080 RESID 103 (V): CB 33.222 33.222 31.093 2.128 RESID 103 (V): H 8.828 8.828 7.953 0.875 RESID 104 (A): N 128.041 128.041 120.234 7.807 RESID 104 (A): HA 4.269 4.269 4.229 0.040 RESID 104 (A): CA 52.141 52.141 54.197 -2.056 RESID 104 (A): CB 18.940 18.940 18.705 0.235 RESID 104 (A): H 8.367 8.367 7.522 0.845 RESID 105 (Q): N 120.265 120.265 116.727 3.538 RESID 105 (Q): CA 56.931 56.931 57.491 -0.560 RESID 105 (Q): CB 29.020 29.020 29.769 -0.749 RESID 105 (Q): H 8.356 8.356 7.778 0.578 RESID 106 (T): HA 4.320 4.320 4.275 0.045 RESID 106 (T): CA 61.346 61.346 63.634 -2.288 RESID 106 (T): CB 69.293 69.293 69.111 0.182 RESID 107 (E): N 122.706 122.706 120.281 2.425 RESID 107 (E): HA 4.182 4.182 4.292 -0.110 RESID 107 (E): CA 56.576 56.576 58.292 -1.716 RESID 107 (E): CB 29.936 29.936 30.461 -0.525 RESID 107 (E): H 8.404 8.404 7.805 0.599 RESID 108 (E): N 122.034 122.034 117.005 5.029 RESID 108 (E): HA 4.161 4.161 4.019 0.142 RESID 108 (E): CA 56.649 56.649 58.514 -1.865 RESID 108 (E): CB 29.676 29.676 28.672 1.004 RESID 108 (E): H 7.341 7.341 7.709 -0.368 RESID 109 (I): N 122.151 122.151 122.938 -0.787 RESID 109 (I): HA 4.047 4.047 3.768 0.279 RESID 109 (I): CA 61.565 61.565 62.252 -0.687 RESID 109 (I): CB 38.104 38.104 37.145 0.959 RESID 109 (I): H 8.058 8.058 8.327 -0.269 RESID 110 (L): N 122.427 122.427 113.122 9.305 RESID 110 (L): HA 4.276 4.276 3.894 0.382 RESID 110 (L): CA 55.151 55.151 55.746 -0.595 RESID 110 (L): CB 32.255 32.255 39.744 -7.489 RESID 110 (L): H 8.194 8.194 8.105 0.089 RESID 111 (K): HA 4.247 4.247 4.544 -0.297 RESID 111 (K): CA 56.137 56.137 55.313 0.824 RESID 111 (K): CB 32.569 32.569 31.728 0.841 RESID 112 (S): N 116.453 116.453 119.300 -2.847 RESID 112 (S): HA 4.175 4.175 4.282 -0.107 RESID 112 (S): CA 58.311 58.311 61.239 -2.928 RESID 112 (S): CB 63.441 63.441 63.681 -0.240 RESID 112 (S): H 8.204 8.204 8.570 -0.366 RESID 113 (N): N 119.747 119.747 115.664 4.083 RESID 113 (N): HA 4.644 4.644 4.789 -0.145 RESID 113 (N): CA 53.645 53.645 52.318 1.327 RESID 113 (N): CB 38.646 38.646 39.023 -0.377 RESID 113 (N): H 7.944 7.944 7.616 0.328 RESID 114 (S): N 115.433 115.433 113.092 2.341 RESID 114 (S): HA 4.336 4.336 4.496 -0.160 RESID 114 (S): CA 58.711 58.711 59.521 -0.810 RESID 114 (S): CB 63.308 63.308 62.214 1.094 RESID 114 (S): H 7.962 7.962 8.440 -0.478 RESID 115 (Q): N 121.682 121.682 120.290 1.392 RESID 115 (Q): HA 4.274 4.274 4.635 -0.360 RESID 115 (Q): CA 56.193 56.193 56.080 0.113 RESID 115 (Q): CB 28.807 28.807 31.119 -2.312 RESID 115 (Q): H 8.207 8.207 8.383 -0.176 RESID 116 (T): N 114.715 114.715 111.249 3.466 RESID 116 (T): HA 4.225 4.225 4.614 -0.389 RESID 116 (T): CA 62.109 62.109 60.125 1.984 RESID 116 (T): CB 69.336 69.336 71.457 -2.121 RESID 116 (T): H 8.062 8.062 8.227 -0.165 RESID 117 (D): N 122.602 122.602 120.693 1.909 RESID 117 (D): HA 4.568 4.568 4.541 0.027 RESID 117 (D): CA 54.204 54.204 56.368 -2.164 RESID 117 (D): CB 40.665 40.665 39.769 0.896 RESID 117 (D): H 8.065 8.065 8.750 -0.685 RESID 118 (L): N 122.140 122.140 119.199 2.941 RESID 118 (L): HA 4.155 4.155 4.338 -0.183 RESID 118 (L): CA 55.423 55.423 54.512 0.911 RESID 118 (L): CB 41.873 41.873 41.663 0.209 RESID 118 (L): H 8.085 8.085 7.550 0.535 RESID 119 (E): N 119.672 119.672 116.225 3.447 RESID 119 (E): HA 4.068 4.068 4.093 -0.025 RESID 119 (E): CA 56.565 56.565 57.453 -0.888 RESID 119 (E): CB 29.572 29.572 27.105 2.467 RESID 119 (E): H 8.143 8.143 7.757 0.386 RESID 120 (H): N 118.301 118.301 117.230 1.071 RESID 120 (H): CA 55.883 55.883 58.688 -2.805 RESID 120 (H): CB 29.270 29.270 29.712 -0.442 RESID 120 (H): H 8.107 8.107 7.799 0.308 RESID 121 (H): HA 4.008 4.008 4.804 -0.796 RESID 121 (H): CA 55.166 55.166 55.874 -0.708 RESID 121 (H): CB 28.759 28.759 31.021 -2.263 RESID 122 (H): N 122.407 122.407 117.885 4.522 RESID 122 (H): HA 4.218 4.218 4.783 -0.565 RESID 122 (H): CA 56.081 56.081 54.721 1.360 RESID 122 (H): CB 29.371 29.371 33.173 -3.803 RESID 122 (H): H 8.489 8.489 7.797 0.692 RESID 123 (H): N 122.868 122.868 117.803 5.065 RESID 123 (H): HA 4.387 4.387 4.154 0.233 RESID 123 (H): CA 56.310 56.310 57.206 -0.895 RESID 123 (H): CB 29.502 29.502 29.189 0.313 RESID 123 (H): H 8.596 8.596 7.557 1.039 RESID 124 (H): N 123.734 123.734 120.181 3.553 RESID 124 (H): HA 4.557 4.557 4.744 -0.187 RESID 124 (H): CA 55.385 55.385 54.102 1.283 RESID 124 (H): CB 29.358 29.358 29.207 0.151 RESID 124 (H): H 8.255 8.255 8.087 0.168 N HA C CA CB H RESID 4 (E): -0.056 0.485 ----- -0.516 -0.036 -1.442 RESID 5 (L): -7.490 -0.401 ----- -0.484 -1.173 0.660 RESID 6 (S): -3.170 -0.054 ----- -1.448 0.750 -0.073 RESID 7 (Q): -5.223 -0.237 ----- -0.324 0.218 0.811 RESID 8 (H): ----- -0.541 ----- -0.937 -1.109 ----- RESID 9 (E): 0.777 -0.270 ----- 0.935 -0.630 -0.793 RESID 10 (R): -1.423 -0.027 ----- -0.341 -0.869 0.847 RESID 11 (Y): 1.721 -0.098 ----- -1.199 -0.536 -1.287 RESID 12 (V): -0.335 -0.543 ----- 0.160 -0.682 0.260 RESID 13 (E): -0.115 0.143 ----- 0.225 -0.032 0.511 RESID 14 (Q): 0.044 -0.342 ----- 0.964 1.053 -0.536 RESID 15 (L): 2.900 -0.228 ----- 1.788 -0.351 -0.131 RESID 16 (K): ----- -0.185 ----- -0.180 -0.158 ----- RESID 17 (Q): -0.780 -0.177 ----- -0.245 -0.643 0.052 RESID 18 (A): -2.818 -0.349 ----- 0.031 -1.214 0.398 RESID 19 (L): -1.227 -0.278 ----- 0.718 -0.933 -0.204 RESID 20 (K): -3.593 -0.084 ----- -0.034 -1.893 0.274 RESID 21 (T): 4.307 -0.099 ----- -0.008 0.475 -0.546 RESID 22 (R): -1.276 -0.124 ----- -1.606 -1.754 -0.150 RESID 23 (G): -0.061 ----- ----- 0.727 ----- 0.183 RESID 24 (V): -3.457 -0.295 ----- 1.062 2.931 -0.351 RESID 25 (K): 7.302 0.341 ----- -1.477 -0.059 1.044 RESID 26 (V): 2.391 -0.190 ----- -1.184 0.516 -1.092 RESID 27 (K): -2.101 -0.055 ----- 0.117 -3.022 0.511 RESID 28 (Y): ----- -0.448 ----- -2.376 1.994 ----- RESID 29 (A): -7.531 -0.522 ----- -0.007 -0.868 -0.408 RESID 30 (D): -0.159 -0.161 ----- 0.597 -0.231 -1.674 RESID 31 (L): 3.638 -0.787 ----- 0.214 -1.575 -0.188 RESID 32 (L): 4.143 -0.628 ----- -0.226 -1.445 0.791 RESID 33 (K): -1.950 -0.389 ----- 0.131 -0.154 -0.612 RESID 34 (F): -4.136 ----- ----- -5.143 2.018 -0.533 RESID 35 (F): ----- -0.314 ----- -0.320 -2.493 ----- RESID 36 (D): 0.902 -0.241 ----- -0.172 -1.388 -0.616 RESID 37 (F): 0.495 -0.166 ----- -1.007 0.915 -0.071 RESID 38 (V): -0.322 -0.322 ----- 0.813 -0.234 0.533 RESID 39 (K): ----- -0.366 ----- -0.284 -0.090 ----- RESID 40 (D): ----- 0.099 ----- 0.659 -0.717 ----- RESID 41 (I): 7.955 -0.151 ----- -0.639 -0.349 0.991 RESID 42 (C): -1.364 ----- ----- 0.042 0.519 -0.573 RESID 43 (P): ----- 0.263 ----- 0.313 -0.336 ----- RESID 44 (W): -1.873 -0.270 ----- -0.768 -1.155 -1.224 RESID 45 (F): 6.423 -0.911 ----- 7.007 -2.872 -0.479 RESID 46 (P): ----- -0.195 ----- -0.319 -1.158 ----- RESID 47 (Q): -1.304 -0.205 ----- 0.698 0.215 -1.904 RESID 48 (E): -1.658 -0.167 ----- 1.494 -1.350 -0.537 RESID 49 (G): -2.701 ----- ----- 1.270 ----- -0.351 RESID 50 (T): 0.393 -0.155 ----- 1.085 -0.415 0.206 RESID 51 (I): ----- 0.150 ----- -2.169 -3.866 ----- RESID 52 (D): -1.984 -0.071 ----- -1.342 -1.267 -0.665 RESID 53 (I): 1.046 -0.338 ----- -0.355 -2.540 0.049 RESID 54 (K): 1.853 -0.101 ----- 0.269 -0.352 -0.016 RESID 55 (R): 0.916 0.147 ----- 0.233 -0.231 0.276 RESID 56 (W): -0.411 0.000 ----- -1.234 0.671 0.816 RESID 57 (R): 3.211 0.206 ----- 0.552 -0.592 0.696 RESID 58 (R): 1.746 ----- ----- -0.019 -0.628 -0.181 RESID 59 (V): ----- -0.047 ----- 0.503 -0.762 0.201 RESID 60 (G): -0.427 ----- ----- -0.922 ----- -0.674 RESID 61 (D): 0.175 -0.382 ----- -0.001 -1.225 0.153 RESID 62 (C): 2.289 0.111 ----- -1.342 -0.677 0.052 RESID 63 (F): -0.611 -0.057 ----- -2.987 -2.456 0.482 RESID 64 (Q): -0.926 0.299 ----- 0.571 0.366 -0.120 RESID 65 (D): -2.464 0.212 ----- 0.153 -1.207 -0.039 RESID 66 (Y): 1.551 0.470 ----- -0.677 0.170 -0.413 RESID 67 (Y): 4.169 0.427 ----- 0.898 0.820 0.719 RESID 68 (N): 2.192 0.125 ----- -0.072 -0.427 0.574 RESID 69 (T): 0.352 0.025 ----- -0.234 0.834 -0.023 RESID 70 (F): -0.073 -0.032 ----- 0.299 1.262 1.150 RESID 71 (G): 3.930 ----- ----- 0.780 ----- -0.037 RESID 72 (P): ----- 0.361 ----- 0.764 -0.371 ----- RESID 73 (E): -6.924 -0.244 ----- -0.096 -1.316 -0.324 RESID 74 (K): -0.783 -0.087 ----- -1.281 -0.016 -0.772 RESID 75 (V): -4.246 -0.192 ----- 2.312 -0.963 -0.314 RESID 76 (P): ----- -0.135 ----- -1.236 -1.030 ----- RESID 77 (V): -2.558 -0.397 ----- 1.616 -0.870 -0.342 RESID 78 (I): ----- -0.070 ----- -2.896 0.049 0.296 RESID 79 (A): 0.949 -0.209 ----- 0.087 -0.760 0.243 RESID 80 (F): -0.311 -0.097 ----- 1.278 -1.446 -0.657 RESID 81 (S): 1.879 -0.257 ----- -1.100 0.013 0.701 RESID 82 (Y): -1.120 0.089 ----- -4.852 -1.167 0.592 RESID 83 (W): -0.717 ----- ----- -4.696 -0.983 -1.094 RESID 84 (N): ----- 0.138 ----- 0.284 1.417 ----- RESID 85 (L): ----- -0.202 ----- 1.010 -0.248 ----- RESID 86 (I): -2.618 0.153 ----- -2.293 -1.307 0.488 RESID 87 (K): ----- -0.504 ----- 1.219 -0.467 ----- RESID 88 (E): -0.857 -0.481 ----- 0.810 -0.187 -0.018 RESID 89 (L): -3.155 -0.226 ----- 1.254 -0.723 -0.131 RESID 90 (I): -4.828 -0.261 ----- 0.776 -0.101 0.147 RESID 91 (D): ----- -0.771 ----- 0.945 0.391 ----- RESID 92 (K): 0.540 ----- ----- 1.935 -0.464 0.341 RESID 93 (K): ----- 0.557 ----- -3.952 0.050 ----- RESID 94 (E): -2.342 -0.010 ----- 1.020 -1.374 0.148 RESID 95 (V): 3.989 0.622 ----- 2.745 1.555 0.142 RESID 97 (P): ----- -0.322 ----- 0.227 -0.647 ----- RESID 98 (Q): -1.894 -0.131 ----- 0.163 0.751 -0.466 RESID 99 (V): 2.871 -0.331 ----- 0.344 0.262 -0.348 RESID 100 (M): 4.217 -0.585 ----- 2.918 -0.081 -0.201 RESID 101 (A): -1.878 0.043 ----- 0.461 -0.952 0.284 RESID 102 (A): -1.315 -0.192 ----- 0.618 -1.149 -0.768 RESID 103 (V): 4.585 0.173 ----- -4.080 2.128 0.875 RESID 104 (A): 7.807 0.040 ----- -2.056 0.235 0.845 RESID 105 (Q): 3.538 ----- ----- -0.560 -0.749 0.578 RESID 106 (T): ----- 0.045 ----- -2.288 0.182 ----- RESID 107 (E): 2.425 -0.110 ----- -1.716 -0.525 0.599 RESID 108 (E): 5.029 0.142 ----- -1.865 1.004 -0.368 RESID 109 (I): -0.787 0.279 ----- -0.687 0.959 -0.269 RESID 110 (L): 9.305 0.382 ----- -0.595 -7.489 0.089 RESID 111 (K): ----- -0.297 ----- 0.824 0.841 ----- RESID 112 (S): -2.847 -0.107 ----- -2.928 -0.240 -0.366 RESID 113 (N): 4.083 -0.145 ----- 1.327 -0.377 0.328 RESID 114 (S): 2.341 -0.160 ----- -0.810 1.094 -0.478 RESID 115 (Q): 1.392 -0.360 ----- 0.113 -2.312 -0.176 RESID 116 (T): 3.466 -0.389 ----- 1.984 -2.121 -0.165 RESID 117 (D): 1.909 0.027 ----- -2.164 0.896 -0.685 RESID 118 (L): 2.941 -0.183 ----- 0.911 0.209 0.535 RESID 119 (E): 3.447 -0.025 ----- -0.888 2.467 0.386 RESID 120 (H): 1.071 ----- ----- -2.805 -0.442 0.308 RESID 121 (H): ----- -0.796 ----- -0.708 -2.263 ----- RESID 122 (H): 4.522 -0.565 ----- 1.360 -3.803 0.692 RESID 123 (H): 5.065 0.233 ----- -0.895 0.313 1.039 RESID 124 (H): 3.553 -0.187 ----- 1.283 0.151 0.168 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 99 Average Difference: -0.473 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 114 Average Difference: 0.125 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.629 ppm Count: 121 Average Difference: 0.185 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 117 Average Difference: 0.464 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 101 Average Difference: 0.022 +/- 0.615 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.629 1.731 RESID 3 (Q): HA 3.888 3.888 4.461 -0.573 RESID 3 (Q): CA 58.742 58.742 56.678 2.064 RESID 3 (Q): CB 28.383 28.383 28.535 -0.152 RESID 3 (Q): H 9.398 9.398 8.625 0.773 RESID 4 (E): N 119.689 119.689 119.859 -0.170 RESID 4 (E): HA 4.674 4.674 4.214 0.460 RESID 4 (E): CA 57.807 57.807 57.794 0.013 RESID 4 (E): CB 28.700 28.700 28.472 0.228 RESID 4 (E): H 7.464 7.464 8.937 -1.473 RESID 5 (L): N 114.872 114.872 122.164 -7.292 RESID 5 (L): HA 3.701 3.701 4.108 -0.407 RESID 5 (L): CA 57.738 57.738 58.164 -0.426 RESID 5 (L): CB 40.815 40.815 41.936 -1.121 RESID 5 (L): H 8.206 8.206 7.630 0.576 RESID 6 (S): N 109.762 109.762 113.457 -3.695 RESID 6 (S): HA 4.092 4.092 4.083 0.009 RESID 6 (S): CA 60.415 60.415 62.001 -1.586 RESID 6 (S): CB 63.391 63.391 62.456 0.935 RESID 6 (S): H 8.253 8.253 8.266 -0.013 RESID 7 (Q): N 117.498 117.498 122.600 -5.102 RESID 7 (Q): HA 3.955 3.955 4.110 -0.155 RESID 7 (Q): CA 58.425 58.425 58.890 -0.465 RESID 7 (Q): CB 28.739 28.739 28.683 0.056 RESID 7 (Q): H 8.673 8.673 7.747 0.926 RESID 8 (H): HA 3.797 3.797 4.380 -0.583 RESID 8 (H): CA 59.055 59.055 59.558 -0.503 RESID 8 (H): CB 29.109 29.109 30.106 -0.997 RESID 9 (E): N 120.354 120.354 119.559 0.795 RESID 9 (E): HA 3.959 3.959 4.143 -0.184 RESID 9 (E): CA 60.258 60.258 59.316 0.942 RESID 9 (E): CB 29.227 29.227 29.641 -0.414 RESID 9 (E): H 7.690 7.690 8.367 -0.677 RESID 10 (R): N 118.753 118.753 119.999 -1.246 RESID 10 (R): HA 4.099 4.099 4.083 0.016 RESID 10 (R): CA 58.221 58.221 58.757 -0.536 RESID 10 (R): CB 29.095 29.095 30.040 -0.945 RESID 10 (R): H 8.928 8.928 8.001 0.927 RESID 11 (Y): N 121.288 121.288 120.024 1.264 RESID 11 (Y): HA 4.189 4.189 4.275 -0.086 RESID 11 (Y): CA 61.236 61.236 62.441 -1.204 RESID 11 (Y): CB 37.861 37.861 38.544 -0.683 RESID 11 (Y): H 7.562 7.562 8.661 -1.099 RESID 12 (V): N 119.304 119.304 119.661 -0.357 RESID 12 (V): HA 3.083 3.083 3.614 -0.531 RESID 12 (V): CA 66.835 66.835 66.705 0.130 RESID 12 (V): CB 31.099 31.099 31.649 -0.550 RESID 12 (V): H 8.075 8.075 7.965 0.111 RESID 13 (E): N 119.685 119.685 119.830 -0.145 RESID 13 (E): HA 4.155 4.155 4.001 0.154 RESID 13 (E): CA 59.425 59.425 59.229 0.196 RESID 13 (E): CB 29.188 29.188 29.162 0.026 RESID 13 (E): H 8.278 8.278 7.705 0.573 RESID 14 (Q): N 119.682 119.682 120.062 -0.380 RESID 14 (Q): HA 3.656 3.656 3.980 -0.324 RESID 14 (Q): CA 59.969 59.969 58.995 0.974 RESID 14 (Q): CB 29.673 29.673 28.476 1.197 RESID 14 (Q): H 7.653 7.653 7.960 -0.307 RESID 15 (L): N 121.000 121.000 119.568 1.432 RESID 15 (L): HA 3.921 3.921 4.044 -0.123 RESID 15 (L): CA 58.455 58.455 57.837 0.618 RESID 15 (L): CB 40.760 40.760 41.321 -0.561 RESID 15 (L): H 8.402 8.402 8.528 -0.126 RESID 16 (K): HA 3.696 3.696 3.900 -0.204 RESID 16 (K): CA 60.258 60.258 60.224 0.034 RESID 16 (K): CB 32.135 32.135 32.247 -0.112 RESID 17 (Q): N 117.558 117.558 118.496 -0.938 RESID 17 (Q): HA 3.887 3.887 4.055 -0.168 RESID 17 (Q): CA 58.442 58.442 58.708 -0.266 RESID 17 (Q): CB 28.045 28.045 28.730 -0.684 RESID 17 (Q): H 7.849 7.849 7.836 0.013 RESID 18 (A): N 120.288 120.288 123.120 -2.832 RESID 18 (A): HA 3.788 3.788 4.130 -0.342 RESID 18 (A): CA 54.893 54.893 54.948 -0.055 RESID 18 (A): CB 17.396 17.396 18.632 -1.236 RESID 18 (A): H 8.504 8.504 8.356 0.148 RESID 19 (L): N 116.974 116.974 117.802 -0.828 RESID 19 (L): HA 3.759 3.759 4.040 -0.281 RESID 19 (L): CA 57.552 57.552 56.936 0.616 RESID 19 (L): CB 40.693 40.693 41.715 -1.022 RESID 19 (L): H 8.143 8.143 8.480 -0.337 RESID 20 (K): N 117.776 117.776 121.020 -3.244 RESID 20 (K): HA 3.955 3.955 4.010 -0.055 RESID 20 (K): CA 59.544 59.544 59.915 -0.371 RESID 20 (K): CB 30.486 30.486 32.373 -1.887 RESID 20 (K): H 8.340 8.340 8.078 0.262 RESID 21 (T): N 116.373 116.373 110.950 5.423 RESID 21 (T): HA 4.107 4.107 4.205 -0.098 RESID 21 (T): CA 64.611 64.611 64.266 0.345 RESID 21 (T): CB 68.811 68.811 68.578 0.233 RESID 21 (T): H 7.302 7.302 7.835 -0.533 RESID 22 (R): N 118.647 118.647 119.569 -0.922 RESID 22 (R): HA 4.362 4.362 4.428 -0.067 RESID 22 (R): CA 54.065 54.065 55.673 -1.608 RESID 22 (R): CB 29.528 29.528 30.974 -1.446 RESID 22 (R): H 7.290 7.290 7.496 -0.206 RESID 23 (G): N 108.637 108.637 106.762 1.875 RESID 23 (G): CA 46.112 46.112 45.603 0.509 RESID 23 (G): H 7.881 7.881 7.613 0.268 RESID 24 (V): N 117.390 117.390 119.425 -2.035 RESID 24 (V): HA 4.014 4.014 3.843 0.171 RESID 24 (V): CA 61.668 61.668 63.534 -1.866 RESID 24 (V): CB 32.372 32.372 31.529 0.843 RESID 24 (V): H 7.333 7.333 7.797 -0.464 RESID 25 (K): N 127.322 127.322 115.927 11.395 RESID 25 (K): HA 4.332 4.332 3.862 0.470 RESID 25 (K): CA 55.762 55.762 57.348 -1.586 RESID 25 (K): CB 31.761 31.761 31.669 0.092 RESID 25 (K): H 8.722 8.722 7.565 1.157 RESID 26 (V): N 120.568 120.568 120.599 -0.031 RESID 26 (V): HA 4.078 4.078 4.266 -0.188 RESID 26 (V): CA 60.665 60.665 61.151 -0.486 RESID 26 (V): CB 33.647 33.647 33.074 0.573 RESID 26 (V): H 7.119 7.119 8.355 -1.236 RESID 27 (K): N 125.675 125.675 125.091 0.584 RESID 27 (K): HA 4.326 4.326 4.324 0.002 RESID 27 (K): CA 55.411 55.411 54.886 0.525 RESID 27 (K): CB 31.959 31.959 34.730 -2.771 RESID 27 (K): H 8.570 8.570 7.900 0.670 RESID 28 (Y): HA 4.017 4.017 4.490 -0.473 RESID 28 (Y): CA 56.412 56.412 59.017 -2.605 RESID 28 (Y): CB 40.840 40.840 38.832 2.008 RESID 29 (A): N 120.743 120.743 128.494 -7.751 RESID 29 (A): HA 3.668 3.668 4.179 -0.511 RESID 29 (A): CA 54.678 54.678 55.099 -0.421 RESID 29 (A): CB 18.000 18.000 18.794 -0.794 RESID 29 (A): H 8.323 8.323 8.824 -0.501 RESID 30 (D): N 117.202 117.202 118.631 -1.429 RESID 30 (D): HA 4.281 4.281 4.363 -0.082 RESID 30 (D): CA 56.553 56.553 56.303 0.250 RESID 30 (D): CB 39.807 39.807 40.126 -0.319 RESID 30 (D): H 6.872 6.872 8.486 -1.614 RESID 31 (L): N 122.273 122.273 119.282 2.991 RESID 31 (L): HA 3.546 3.546 4.397 -0.851 RESID 31 (L): CA 56.725 56.725 57.183 -0.458 RESID 31 (L): CB 40.658 40.658 42.223 -1.565 RESID 31 (L): H 7.433 7.433 7.710 -0.277 RESID 32 (L): N 123.376 123.376 119.169 4.207 RESID 32 (L): HA 3.615 3.615 4.246 -0.631 RESID 32 (L): CA 58.096 58.096 58.049 0.047 RESID 32 (L): CB 40.542 40.542 41.777 -1.235 RESID 32 (L): H 8.727 8.727 7.793 0.934 RESID 33 (K): N 118.078 118.078 120.106 -2.028 RESID 33 (K): HA 4.213 4.213 4.633 -0.420 RESID 33 (K): CA 59.098 59.098 59.166 -0.068 RESID 33 (K): CB 31.890 31.890 32.046 -0.156 RESID 33 (K): H 7.149 7.149 7.387 -0.238 RESID 34 (F): N 117.398 117.398 121.062 -3.664 RESID 34 (F): CA 56.695 56.695 61.857 -5.162 RESID 34 (F): CB 41.219 41.219 39.152 2.067 RESID 34 (F): H 7.633 7.633 8.694 -1.061 RESID 35 (F): HA 3.793 3.793 4.079 -0.286 RESID 35 (F): CA 61.592 61.592 62.015 -0.423 RESID 35 (F): CB 37.014 37.014 39.400 -2.386 RESID 36 (D): N 120.136 120.136 119.181 0.955 RESID 36 (D): HA 4.096 4.096 4.388 -0.292 RESID 36 (D): CA 56.941 56.941 56.679 0.262 RESID 36 (D): CB 39.104 39.104 40.186 -1.082 RESID 36 (D): H 8.330 8.330 8.606 -0.276 RESID 37 (F): N 121.883 121.883 121.260 0.623 RESID 37 (F): HA 4.258 4.258 4.371 -0.113 RESID 37 (F): CA 59.698 59.698 61.944 -2.246 RESID 37 (F): CB 40.185 40.185 39.626 0.559 RESID 37 (F): H 7.794 7.794 8.416 -0.622 RESID 38 (V): N 118.525 118.525 119.172 -0.647 RESID 38 (V): HA 3.039 3.039 3.434 -0.395 RESID 38 (V): CA 66.882 66.882 65.837 1.046 RESID 38 (V): CB 30.688 30.688 31.491 -0.803 RESID 38 (V): H 8.262 8.262 7.735 0.527 RESID 39 (K): HA 3.456 3.456 3.925 -0.469 RESID 39 (K): CA 59.054 59.054 58.940 0.114 RESID 39 (K): CB 31.696 31.696 31.991 -0.295 RESID 40 (D): HA 4.445 4.445 4.421 0.024 RESID 40 (D): CA 56.985 56.985 55.777 1.208 RESID 40 (D): CB 40.692 40.692 41.090 -0.398 RESID 41 (I): N 120.641 120.641 119.430 1.211 RESID 41 (I): HA 4.025 4.025 3.974 0.051 RESID 41 (I): CA 61.652 61.652 64.481 -2.829 RESID 41 (I): CB 38.064 38.064 38.484 -0.420 RESID 41 (I): H 8.788 8.788 8.123 0.665 RESID 42 (C): N 117.896 117.896 117.418 0.478 RESID 42 (C): CA 56.172 56.172 55.680 0.492 RESID 42 (C): CB 28.324 28.324 28.993 -0.669 RESID 42 (C): H 7.180 7.180 7.659 -0.479 RESID 43 (P): HA 4.315 4.315 4.136 0.179 RESID 43 (P): CA 65.003 65.003 64.693 0.310 RESID 43 (P): CB 30.715 30.715 31.382 -0.667 RESID 44 (W): N 113.823 113.823 116.373 -2.550 RESID 44 (W): HA 4.305 4.305 4.228 0.077 RESID 44 (W): CA 55.398 55.398 57.760 -2.362 RESID 44 (W): CB 27.811 27.811 29.270 -1.459 RESID 44 (W): H 6.591 6.591 7.880 -1.290 RESID 45 (F): N 123.100 123.100 115.829 7.271 RESID 45 (F): HA 4.001 4.001 5.022 -1.021 RESID 45 (F): CA 62.809 62.809 54.638 8.171 RESID 45 (F): CB 34.935 34.935 38.122 -3.187 RESID 45 (F): H 7.239 7.239 7.642 -0.403 RESID 46 (P): HA 4.012 4.012 4.206 -0.194 RESID 46 (P): CA 64.531 64.531 65.076 -0.545 RESID 46 (P): CB 30.487 30.487 31.767 -1.280 RESID 47 (Q): N 114.502 114.502 117.827 -3.325 RESID 47 (Q): HA 3.937 3.937 4.119 -0.182 RESID 47 (Q): CA 58.404 58.404 58.469 -0.065 RESID 47 (Q): CB 28.320 28.320 27.669 0.651 RESID 47 (Q): H 6.518 6.518 8.509 -1.991 RESID 48 (E): N 117.358 117.358 117.850 -0.492 RESID 48 (E): HA 4.038 4.038 4.216 -0.178 RESID 48 (E): CA 58.172 58.172 56.451 1.721 RESID 48 (E): CB 28.954 28.954 29.955 -1.001 RESID 48 (E): H 7.318 7.318 7.751 -0.433 RESID 49 (G): N 105.534 105.534 107.944 -2.410 RESID 49 (G): CA 47.303 47.303 46.015 1.288 RESID 49 (G): H 7.296 7.296 7.715 -0.419 RESID 50 (T): N 114.069 114.069 113.009 1.060 RESID 50 (T): HA 4.234 4.234 4.345 -0.111 RESID 50 (T): CA 61.683 61.683 61.296 0.387 RESID 50 (T): CB 70.718 70.718 70.368 0.350 RESID 50 (T): H 7.597 7.597 7.792 -0.195 RESID 51 (I): HA 4.125 4.125 4.390 -0.265 RESID 51 (I): CA 59.870 59.870 60.838 -0.968 RESID 51 (I): CB 35.288 35.288 39.460 -4.172 RESID 52 (D): N 121.791 121.791 126.230 -4.439 RESID 52 (D): HA 4.623 4.623 4.785 -0.162 RESID 52 (D): CA 51.732 51.732 52.678 -0.946 RESID 52 (D): CB 42.461 42.461 44.305 -1.844 RESID 52 (D): H 7.168 7.168 8.198 -1.030 RESID 53 (I): N 119.537 119.537 120.098 -0.561 RESID 53 (I): HA 4.135 4.135 4.311 -0.176 RESID 53 (I): CA 61.796 61.796 62.124 -0.328 RESID 53 (I): CB 37.815 37.815 39.147 -1.332 RESID 53 (I): H 8.336 8.336 8.329 0.007 RESID 54 (K): N 123.592 123.592 122.421 1.171 RESID 54 (K): HA 4.105 4.105 4.036 0.069 RESID 54 (K): CA 59.972 59.972 60.259 -0.287 RESID 54 (K): CB 31.748 31.748 32.074 -0.326 RESID 54 (K): H 8.104 8.104 7.991 0.113 RESID 55 (R): N 120.511 120.511 119.061 1.450 RESID 55 (R): HA 4.301 4.301 4.103 0.198 RESID 55 (R): CA 59.903 59.903 59.534 0.369 RESID 55 (R): CB 30.056 30.056 30.267 -0.211 RESID 55 (R): H 9.196 9.196 8.988 0.208 RESID 56 (W): N 120.681 120.681 121.586 -0.905 RESID 56 (W): HA 4.703 4.703 4.539 0.164 RESID 56 (W): CA 59.406 59.406 60.722 -1.316 RESID 56 (W): CB 30.014 30.014 29.270 0.744 RESID 56 (W): H 8.899 8.899 8.157 0.742 RESID 57 (R): N 122.115 122.115 119.239 2.876 RESID 57 (R): HA 4.407 4.407 4.217 0.190 RESID 57 (R): CA 60.027 60.027 58.820 1.207 RESID 57 (R): CB 29.786 29.786 29.637 0.149 RESID 57 (R): H 9.210 9.210 8.511 0.699 RESID 58 (R): N 120.918 120.918 119.538 1.380 RESID 58 (R): CA 59.845 59.845 59.648 0.197 RESID 58 (R): CB 29.729 29.729 30.143 -0.414 RESID 58 (R): H 7.640 7.640 7.782 -0.142 RESID 59 (V): HA 3.764 3.764 3.648 0.116 RESID 59 (V): CA 66.000 66.000 65.675 0.325 RESID 59 (V): CB 30.832 30.832 31.522 -0.690 RESID 59 (V): H 7.916 7.916 7.674 0.242 RESID 60 (G): N 106.856 106.856 107.477 -0.621 RESID 60 (G): CA 46.081 46.081 47.260 -1.179 RESID 60 (G): H 7.623 7.623 8.346 -0.723 RESID 61 (D): N 123.308 123.308 122.991 0.317 RESID 61 (D): HA 4.225 4.225 4.637 -0.412 RESID 61 (D): CA 56.800 56.800 57.401 -0.602 RESID 61 (D): CB 39.484 39.484 40.906 -1.421 RESID 61 (D): H 8.203 8.203 8.296 -0.093 RESID 62 (C): N 120.841 120.841 118.561 2.280 RESID 62 (C): HA 4.238 4.238 4.026 0.212 RESID 62 (C): CA 62.950 62.950 64.180 -1.230 RESID 62 (C): CB 26.503 26.503 26.755 -0.252 RESID 62 (C): H 7.795 7.795 7.621 0.174 RESID 63 (F): N 119.763 119.763 118.682 1.081 RESID 63 (F): HA 4.278 4.278 4.262 0.016 RESID 63 (F): CA 58.657 58.657 61.693 -3.036 RESID 63 (F): CB 36.990 36.990 38.347 -1.357 RESID 63 (F): H 8.647 8.647 7.704 0.943 RESID 64 (Q): N 118.578 118.578 120.174 -1.596 RESID 64 (Q): HA 4.308 4.308 4.105 0.203 RESID 64 (Q): CA 59.333 59.333 59.183 0.150 RESID 64 (Q): CB 28.579 28.579 28.703 -0.124 RESID 64 (Q): H 8.261 8.261 8.667 -0.406 RESID 65 (D): N 119.534 119.534 121.476 -1.942 RESID 65 (D): HA 4.484 4.484 4.407 0.077 RESID 65 (D): CA 57.329 57.329 57.286 0.043 RESID 65 (D): CB 39.671 39.671 40.895 -1.224 RESID 65 (D): H 8.338 8.338 8.426 -0.088 RESID 66 (Y): N 123.600 123.600 122.018 1.582 RESID 66 (Y): HA 4.502 4.502 3.959 0.543 RESID 66 (Y): CA 61.231 61.231 62.238 -1.007 RESID 66 (Y): CB 38.433 38.433 38.573 -0.140 RESID 66 (Y): H 7.804 7.804 8.349 -0.545 RESID 67 (Y): N 122.825 122.825 118.144 4.681 RESID 67 (Y): HA 3.997 3.997 4.230 -0.233 RESID 67 (Y): CA 61.903 61.903 61.687 0.216 RESID 67 (Y): CB 38.946 38.946 38.633 0.313 RESID 67 (Y): H 9.100 9.100 8.187 0.913 RESID 68 (N): N 118.826 118.826 117.254 1.572 RESID 68 (N): HA 4.283 4.283 4.332 -0.049 RESID 68 (N): CA 55.432 55.432 55.919 -0.487 RESID 68 (N): CB 37.876 37.876 37.870 0.006 RESID 68 (N): H 8.853 8.853 8.704 0.149 RESID 69 (T): N 114.242 114.242 115.357 -1.115 RESID 69 (T): HA 3.837 3.837 4.013 -0.176 RESID 69 (T): CA 65.328 65.328 65.186 0.142 RESID 69 (T): CB 69.249 69.249 68.417 0.832 RESID 69 (T): H 7.847 7.847 8.089 -0.242 RESID 70 (F): N 117.970 117.970 118.591 -0.621 RESID 70 (F): HA 4.564 4.564 4.373 0.191 RESID 70 (F): CA 58.242 58.242 58.075 0.167 RESID 70 (F): CB 41.074 41.074 38.449 2.625 RESID 70 (F): H 8.489 8.489 7.226 1.263 RESID 71 (G): N 109.516 109.516 108.273 1.243 RESID 71 (G): CA 45.032 45.032 44.815 0.217 RESID 71 (G): H 7.968 7.968 7.523 0.445 RESID 72 (P): HA 4.711 4.711 4.398 0.313 RESID 72 (P): CA 63.297 63.297 62.418 0.879 RESID 72 (P): CB 31.744 31.744 31.466 0.278 RESID 73 (E): N 117.720 117.720 125.463 -7.743 RESID 73 (E): HA 3.899 3.899 4.085 -0.186 RESID 73 (E): CA 58.736 58.736 58.533 0.203 RESID 73 (E): CB 28.863 28.863 29.736 -0.873 RESID 73 (E): H 8.586 8.586 8.603 -0.017 RESID 74 (K): N 116.974 116.974 120.336 -3.362 RESID 74 (K): HA 4.389 4.389 4.383 0.006 RESID 74 (K): CA 55.185 55.185 55.213 -0.028 RESID 74 (K): CB 34.087 34.087 30.808 3.279 RESID 74 (K): H 7.505 7.505 8.280 -0.775 RESID 75 (V): N 117.309 117.309 123.422 -6.113 RESID 75 (V): HA 4.313 4.313 4.225 0.088 RESID 75 (V): CA 62.045 62.045 60.786 1.259 RESID 75 (V): CB 31.984 31.984 31.917 0.067 RESID 75 (V): H 7.402 7.402 7.183 0.219 RESID 76 (P): HA 4.562 4.562 4.562 0.000 RESID 76 (P): CA 61.687 61.687 62.859 -1.173 RESID 76 (P): CB 31.731 31.731 32.713 -0.982 RESID 77 (V): N 120.870 120.870 121.140 -0.270 RESID 77 (V): HA 3.828 3.828 4.136 -0.308 RESID 77 (V): CA 65.838 65.838 64.211 1.627 RESID 77 (V): CB 31.387 31.387 31.998 -0.611 RESID 77 (V): H 8.473 8.473 8.780 -0.307 RESID 78 (I): HA 3.852 3.852 3.844 0.008 RESID 78 (I): CA 61.125 61.125 63.746 -2.621 RESID 78 (I): CB 37.135 37.135 37.078 0.057 RESID 78 (I): H 8.388 8.388 7.910 0.478 RESID 79 (A): N 123.960 123.960 122.115 1.845 RESID 79 (A): HA 3.890 3.890 3.960 -0.070 RESID 79 (A): CA 54.889 54.889 54.470 0.419 RESID 79 (A): CB 17.623 17.623 18.228 -0.605 RESID 79 (A): H 7.953 7.953 7.860 0.093 RESID 80 (F): N 114.330 114.330 114.997 -0.667 RESID 80 (F): HA 4.431 4.431 4.395 0.036 RESID 80 (F): CA 61.312 61.312 59.571 1.741 RESID 80 (F): CB 37.656 37.656 39.075 -1.419 RESID 80 (F): H 7.499 7.499 8.065 -0.566 RESID 81 (S): N 115.971 115.971 113.766 2.205 RESID 81 (S): HA 4.206 4.206 4.419 -0.213 RESID 81 (S): CA 58.432 58.432 59.605 -1.173 RESID 81 (S): CB 63.575 63.575 63.236 0.339 RESID 81 (S): H 8.225 8.225 7.389 0.836 RESID 82 (Y): N 121.997 121.997 123.145 -1.148 RESID 82 (Y): HA 4.447 4.447 4.143 0.304 RESID 82 (Y): CA 55.885 55.885 60.023 -4.138 RESID 82 (Y): CB 37.838 37.838 38.576 -0.738 RESID 82 (Y): H 8.378 8.378 7.297 1.081 RESID 83 (W): N 120.268 120.268 118.246 2.022 RESID 83 (W): CA 57.393 57.393 59.071 -1.678 RESID 83 (W): CB 28.894 28.894 28.497 0.397 RESID 83 (W): H 8.546 8.546 8.945 -0.399 RESID 84 (N): HA 4.220 4.220 4.328 -0.108 RESID 84 (N): CA 56.629 56.629 56.233 0.396 RESID 84 (N): CB 39.065 39.065 37.778 1.287 RESID 85 (L): HA 4.046 4.046 3.978 0.068 RESID 85 (L): CA 58.142 58.142 57.094 1.048 RESID 85 (L): CB 41.692 41.692 41.658 0.034 RESID 86 (I): N 117.000 117.000 120.310 -3.310 RESID 86 (I): HA 3.446 3.446 3.512 -0.066 RESID 86 (I): CA 61.283 61.283 63.817 -2.534 RESID 86 (I): CB 34.412 34.412 35.914 -1.502 RESID 86 (I): H 7.882 7.882 7.761 0.121 RESID 87 (K): HA 3.226 3.226 4.044 -0.818 RESID 87 (K): CA 59.996 59.996 59.342 0.654 RESID 87 (K): CB 31.050 31.050 32.324 -1.274 RESID 88 (E): N 116.404 116.404 118.270 -1.866 RESID 88 (E): HA 3.847 3.847 4.427 -0.580 RESID 88 (E): CA 58.911 58.911 58.435 0.476 RESID 88 (E): CB 28.969 28.969 29.390 -0.421 RESID 88 (E): H 7.689 7.689 7.711 -0.022 RESID 89 (L): N 118.193 118.193 121.784 -3.591 RESID 89 (L): HA 3.889 3.889 4.193 -0.304 RESID 89 (L): CA 57.963 57.963 57.114 0.849 RESID 89 (L): CB 41.300 41.300 42.051 -0.751 RESID 89 (L): H 7.415 7.415 8.004 -0.589 RESID 90 (I): N 115.471 115.471 120.868 -5.397 RESID 90 (I): HA 3.418 3.418 3.698 -0.280 RESID 90 (I): CA 64.908 64.908 64.243 0.665 RESID 90 (I): CB 37.594 37.594 37.690 -0.096 RESID 90 (I): H 7.718 7.718 7.704 0.014 RESID 91 (D): HA 3.720 3.720 4.482 -0.762 RESID 91 (D): CA 57.664 57.664 56.976 0.688 RESID 91 (D): CB 40.532 40.532 39.921 0.611 RESID 92 (K): N 119.253 119.253 119.495 -0.242 RESID 92 (K): CA 58.897 58.897 56.513 2.384 RESID 92 (K): CB 31.988 31.988 32.072 -0.084 RESID 92 (K): H 7.869 7.869 7.615 0.254 RESID 93 (K): HA 4.531 4.531 3.982 0.549 RESID 93 (K): CA 55.258 55.258 58.745 -3.487 RESID 93 (K): CB 32.169 32.169 31.782 0.387 RESID 94 (E): N 116.729 116.729 121.133 -4.404 RESID 94 (E): HA 4.133 4.133 4.069 0.064 RESID 94 (E): CA 59.319 59.319 59.247 0.072 RESID 94 (E): CB 27.375 27.375 29.334 -1.959 RESID 94 (E): H 8.393 8.393 7.689 0.704 RESID 95 (V): N 121.696 121.696 117.394 4.302 RESID 95 (V): HA 4.482 4.482 3.867 0.615 RESID 95 (V): CA 66.721 66.721 63.487 3.234 RESID 95 (V): CB 33.894 33.894 32.533 1.361 RESID 95 (V): H 7.923 7.923 7.817 0.106 RESID 97 (P): HA 4.358 4.358 4.611 -0.253 RESID 97 (P): CA 62.607 62.607 62.365 0.242 RESID 97 (P): CB 31.874 31.874 32.775 -0.901 RESID 98 (Q): N 117.731 117.731 118.223 -0.492 RESID 98 (Q): HA 3.925 3.925 4.104 -0.179 RESID 98 (Q): CA 58.608 58.608 58.158 0.450 RESID 98 (Q): CB 28.521 28.521 27.967 0.554 RESID 98 (Q): H 8.359 8.359 8.683 -0.324 RESID 99 (V): N 121.326 121.326 118.123 3.203 RESID 99 (V): HA 3.420 3.420 3.681 -0.261 RESID 99 (V): CA 66.404 66.404 65.663 0.741 RESID 99 (V): CB 31.619 31.619 31.463 0.156 RESID 99 (V): H 7.901 7.901 8.056 -0.155 RESID 100 (M): N 120.447 120.447 116.510 3.937 RESID 100 (M): HA 3.812 3.812 4.347 -0.535 RESID 100 (M): CA 59.297 59.297 58.085 1.212 RESID 100 (M): CB 32.099 32.099 33.110 -1.011 RESID 100 (M): H 7.509 7.509 7.542 -0.033 RESID 101 (A): N 119.458 119.458 121.870 -2.412 RESID 101 (A): HA 4.210 4.210 4.220 -0.010 RESID 101 (A): CA 54.752 54.752 54.539 0.213 RESID 101 (A): CB 17.521 17.521 18.357 -0.836 RESID 101 (A): H 7.889 7.889 7.645 0.244 RESID 102 (A): N 119.627 119.627 121.495 -1.868 RESID 102 (A): HA 3.993 3.993 4.075 -0.082 RESID 102 (A): CA 54.888 54.888 54.676 0.212 RESID 102 (A): CB 17.344 17.344 18.136 -0.792 RESID 102 (A): H 7.563 7.563 8.289 -0.726 RESID 103 (V): N 122.690 122.690 118.691 3.999 RESID 103 (V): HA 4.073 4.073 3.763 0.310 RESID 103 (V): CA 61.685 61.685 65.835 -4.150 RESID 103 (V): CB 33.222 33.222 31.744 1.478 RESID 103 (V): H 8.828 8.828 7.910 0.918 RESID 104 (A): N 128.041 128.041 118.904 9.137 RESID 104 (A): HA 4.269 4.269 4.142 0.127 RESID 104 (A): CA 52.141 52.141 54.617 -2.476 RESID 104 (A): CB 18.940 18.940 18.373 0.567 RESID 104 (A): H 8.367 8.367 7.639 0.728 RESID 105 (Q): N 120.265 120.265 115.515 4.750 RESID 105 (Q): CA 56.931 56.931 56.808 0.123 RESID 105 (Q): CB 29.020 29.020 30.049 -1.029 RESID 105 (Q): H 8.356 8.356 7.786 0.570 RESID 106 (T): HA 4.320 4.320 4.405 -0.085 RESID 106 (T): CA 61.346 61.346 64.225 -2.878 RESID 106 (T): CB 69.293 69.293 69.602 -0.309 RESID 107 (E): N 122.706 122.706 121.018 1.688 RESID 107 (E): HA 4.182 4.182 4.201 -0.019 RESID 107 (E): CA 56.576 56.576 57.779 -1.203 RESID 107 (E): CB 29.936 29.936 30.742 -0.806 RESID 107 (E): H 8.404 8.404 7.663 0.741 RESID 108 (E): N 122.034 122.034 115.267 6.767 RESID 108 (E): HA 4.161 4.161 4.036 0.125 RESID 108 (E): CA 56.649 56.649 57.202 -0.553 RESID 108 (E): CB 29.676 29.676 29.631 0.045 RESID 108 (E): H 7.341 7.341 8.035 -0.694 RESID 109 (I): N 122.151 122.151 116.297 5.854 RESID 109 (I): HA 4.047 4.047 4.327 -0.280 RESID 109 (I): CA 61.565 61.565 62.857 -1.292 RESID 109 (I): CB 38.104 38.104 38.113 -0.009 RESID 109 (I): H 8.058 8.058 8.758 -0.700 RESID 110 (L): N 122.427 122.427 121.181 1.246 RESID 110 (L): HA 4.276 4.276 4.138 0.138 RESID 110 (L): CA 55.151 55.151 56.101 -0.950 RESID 110 (L): CB 32.255 32.255 41.151 -8.896 RESID 110 (L): H 8.194 8.194 7.730 0.464 RESID 111 (K): HA 4.247 4.247 4.172 0.075 RESID 111 (K): CA 56.137 56.137 57.226 -1.089 RESID 111 (K): CB 32.569 32.569 32.096 0.473 RESID 112 (S): N 116.453 116.453 113.625 2.828 RESID 112 (S): HA 4.175 4.175 4.003 0.172 RESID 112 (S): CA 58.311 58.311 60.433 -2.122 RESID 112 (S): CB 63.441 63.441 62.744 0.697 RESID 112 (S): H 8.204 8.204 8.162 0.042 RESID 113 (N): N 119.747 119.747 117.304 2.443 RESID 113 (N): HA 4.644 4.644 4.837 -0.193 RESID 113 (N): CA 53.645 53.645 52.592 1.053 RESID 113 (N): CB 38.646 38.646 40.196 -1.550 RESID 113 (N): H 7.944 7.944 7.912 0.032 RESID 114 (S): N 115.433 115.433 115.608 -0.175 RESID 114 (S): HA 4.336 4.336 4.512 -0.176 RESID 114 (S): CA 58.711 58.711 59.277 -0.566 RESID 114 (S): CB 63.308 63.308 61.869 1.439 RESID 114 (S): H 7.962 7.962 8.593 -0.631 RESID 115 (Q): N 121.682 121.682 121.964 -0.282 RESID 115 (Q): HA 4.274 4.274 4.574 -0.300 RESID 115 (Q): CA 56.193 56.193 54.169 2.024 RESID 115 (Q): CB 28.807 28.807 32.047 -3.240 RESID 115 (Q): H 8.207 8.207 8.210 -0.003 RESID 116 (T): N 114.715 114.715 111.473 3.242 RESID 116 (T): HA 4.225 4.225 4.702 -0.477 RESID 116 (T): CA 62.109 62.109 59.159 2.950 RESID 116 (T): CB 69.336 69.336 71.513 -2.177 RESID 116 (T): H 8.062 8.062 7.810 0.252 RESID 117 (D): N 122.602 122.602 121.014 1.588 RESID 117 (D): HA 4.568 4.568 4.310 0.258 RESID 117 (D): CA 54.204 54.204 56.907 -2.703 RESID 117 (D): CB 40.665 40.665 40.096 0.569 RESID 117 (D): H 8.065 8.065 8.816 -0.751 RESID 118 (L): N 122.140 122.140 119.097 3.043 RESID 118 (L): HA 4.155 4.155 4.307 -0.152 RESID 118 (L): CA 55.423 55.423 54.636 0.787 RESID 118 (L): CB 41.873 41.873 41.319 0.554 RESID 118 (L): H 8.085 8.085 7.728 0.357 RESID 119 (E): N 119.672 119.672 115.540 4.132 RESID 119 (E): HA 4.068 4.068 3.631 0.437 RESID 119 (E): CA 56.565 56.565 58.532 -1.967 RESID 119 (E): CB 29.572 29.572 28.354 1.218 RESID 119 (E): H 8.143 8.143 7.989 0.154 RESID 120 (H): N 118.301 118.301 116.531 1.770 RESID 120 (H): CA 55.883 55.883 56.856 -0.973 RESID 120 (H): CB 29.270 29.270 32.300 -3.030 RESID 120 (H): H 8.107 8.107 8.053 0.054 RESID 121 (H): HA 4.008 4.008 5.019 -1.011 RESID 121 (H): CA 55.166 55.166 55.600 -0.434 RESID 121 (H): CB 28.759 28.759 30.136 -1.377 RESID 122 (H): N 122.407 122.407 119.586 2.821 RESID 122 (H): HA 4.218 4.218 4.476 -0.258 RESID 122 (H): CA 56.081 56.081 55.985 0.096 RESID 122 (H): CB 29.371 29.371 30.585 -1.214 RESID 122 (H): H 8.489 8.489 8.552 -0.063 RESID 123 (H): N 122.868 122.868 118.890 3.978 RESID 123 (H): HA 4.387 4.387 4.612 -0.225 RESID 123 (H): CA 56.310 56.310 56.339 -0.028 RESID 123 (H): CB 29.502 29.502 27.695 1.807 RESID 123 (H): H 8.596 8.596 8.545 0.051 RESID 124 (H): N 123.734 123.734 124.059 -0.325 RESID 124 (H): HA 4.557 4.557 4.844 -0.287 RESID 124 (H): CA 55.385 55.385 54.279 1.106 RESID 124 (H): CB 29.358 29.358 28.727 0.631 RESID 124 (H): H 8.255 8.255 8.126 0.129 N HA C CA CB H RESID 4 (E): -0.170 0.460 ----- 0.013 0.228 -1.473 RESID 5 (L): -7.292 -0.407 ----- -0.426 -1.121 0.576 RESID 6 (S): -3.695 0.009 ----- -1.586 0.935 -0.013 RESID 7 (Q): -5.102 -0.155 ----- -0.465 0.056 0.926 RESID 8 (H): ----- -0.583 ----- -0.503 -0.997 ----- RESID 9 (E): 0.795 -0.184 ----- 0.942 -0.414 -0.677 RESID 10 (R): -1.246 0.016 ----- -0.536 -0.945 0.927 RESID 11 (Y): 1.264 -0.086 ----- -1.204 -0.683 -1.099 RESID 12 (V): -0.357 -0.531 ----- 0.130 -0.550 0.111 RESID 13 (E): -0.145 0.154 ----- 0.196 0.026 0.573 RESID 14 (Q): -0.380 -0.324 ----- 0.974 1.197 -0.307 RESID 15 (L): 1.432 -0.123 ----- 0.618 -0.561 -0.126 RESID 16 (K): ----- -0.204 ----- 0.034 -0.112 ----- RESID 17 (Q): -0.938 -0.168 ----- -0.266 -0.684 0.013 RESID 18 (A): -2.832 -0.342 ----- -0.055 -1.236 0.148 RESID 19 (L): -0.828 -0.281 ----- 0.616 -1.022 -0.337 RESID 20 (K): -3.244 -0.055 ----- -0.371 -1.887 0.262 RESID 21 (T): 5.423 -0.098 ----- 0.345 0.233 -0.533 RESID 22 (R): -0.922 -0.067 ----- -1.608 -1.446 -0.206 RESID 23 (G): 1.875 ----- ----- 0.509 ----- 0.268 RESID 24 (V): -2.035 0.171 ----- -1.866 0.843 -0.464 RESID 25 (K): 11.395 0.470 ----- -1.586 0.092 1.157 RESID 26 (V): -0.031 -0.188 ----- -0.486 0.573 -1.236 RESID 27 (K): 0.584 0.002 ----- 0.525 -2.771 0.670 RESID 28 (Y): ----- -0.473 ----- -2.605 2.008 ----- RESID 29 (A): -7.751 -0.511 ----- -0.421 -0.794 -0.501 RESID 30 (D): -1.429 -0.082 ----- 0.250 -0.319 -1.614 RESID 31 (L): 2.991 -0.851 ----- -0.458 -1.565 -0.277 RESID 32 (L): 4.207 -0.631 ----- 0.047 -1.235 0.934 RESID 33 (K): -2.028 -0.420 ----- -0.068 -0.156 -0.238 RESID 34 (F): -3.664 ----- ----- -5.162 2.067 -1.061 RESID 35 (F): ----- -0.286 ----- -0.423 -2.386 ----- RESID 36 (D): 0.955 -0.292 ----- 0.262 -1.082 -0.276 RESID 37 (F): 0.623 -0.113 ----- -2.246 0.559 -0.622 RESID 38 (V): -0.647 -0.395 ----- 1.046 -0.803 0.527 RESID 39 (K): ----- -0.469 ----- 0.114 -0.295 ----- RESID 40 (D): ----- 0.024 ----- 1.208 -0.398 ----- RESID 41 (I): 1.211 0.051 ----- -2.829 -0.420 0.665 RESID 42 (C): 0.478 ----- ----- 0.492 -0.669 -0.479 RESID 43 (P): ----- 0.179 ----- 0.310 -0.667 ----- RESID 44 (W): -2.550 0.077 ----- -2.362 -1.459 -1.290 RESID 45 (F): 7.271 -1.021 ----- 8.171 -3.187 -0.403 RESID 46 (P): ----- -0.194 ----- -0.545 -1.280 ----- RESID 47 (Q): -3.325 -0.182 ----- -0.065 0.651 -1.991 RESID 48 (E): -0.492 -0.178 ----- 1.721 -1.001 -0.433 RESID 49 (G): -2.410 ----- ----- 1.288 ----- -0.419 RESID 50 (T): 1.060 -0.111 ----- 0.387 0.350 -0.195 RESID 51 (I): ----- -0.265 ----- -0.968 -4.172 ----- RESID 52 (D): -4.439 -0.162 ----- -0.946 -1.844 -1.030 RESID 53 (I): -0.561 -0.176 ----- -0.328 -1.332 0.007 RESID 54 (K): 1.171 0.069 ----- -0.287 -0.326 0.113 RESID 55 (R): 1.450 0.198 ----- 0.369 -0.211 0.208 RESID 56 (W): -0.905 0.164 ----- -1.316 0.744 0.742 RESID 57 (R): 2.876 0.190 ----- 1.207 0.149 0.699 RESID 58 (R): 1.380 ----- ----- 0.197 -0.414 -0.142 RESID 59 (V): ----- 0.116 ----- 0.325 -0.690 0.242 RESID 60 (G): -0.621 ----- ----- -1.179 ----- -0.723 RESID 61 (D): 0.317 -0.412 ----- -0.602 -1.421 -0.093 RESID 62 (C): 2.280 0.212 ----- -1.230 -0.252 0.174 RESID 63 (F): 1.081 0.016 ----- -3.036 -1.357 0.943 RESID 64 (Q): -1.596 0.203 ----- 0.150 -0.124 -0.406 RESID 65 (D): -1.942 0.077 ----- 0.043 -1.224 -0.088 RESID 66 (Y): 1.582 0.543 ----- -1.007 -0.140 -0.545 RESID 67 (Y): 4.681 -0.233 ----- 0.216 0.313 0.913 RESID 68 (N): 1.572 -0.049 ----- -0.487 0.006 0.149 RESID 69 (T): -1.115 -0.176 ----- 0.142 0.832 -0.242 RESID 70 (F): -0.621 0.191 ----- 0.167 2.625 1.263 RESID 71 (G): 1.243 ----- ----- 0.217 ----- 0.445 RESID 72 (P): ----- 0.313 ----- 0.879 0.278 ----- RESID 73 (E): -7.743 -0.186 ----- 0.203 -0.873 -0.017 RESID 74 (K): -3.362 0.006 ----- -0.028 3.279 -0.775 RESID 75 (V): -6.113 0.088 ----- 1.259 0.067 0.219 RESID 76 (P): ----- 0.000 ----- -1.173 -0.982 ----- RESID 77 (V): -0.270 -0.308 ----- 1.627 -0.611 -0.307 RESID 78 (I): ----- 0.008 ----- -2.621 0.057 0.478 RESID 79 (A): 1.845 -0.070 ----- 0.419 -0.605 0.093 RESID 80 (F): -0.667 0.036 ----- 1.741 -1.419 -0.566 RESID 81 (S): 2.205 -0.213 ----- -1.173 0.339 0.836 RESID 82 (Y): -1.148 0.304 ----- -4.138 -0.738 1.081 RESID 83 (W): 2.022 ----- ----- -1.678 0.397 -0.399 RESID 84 (N): ----- -0.108 ----- 0.396 1.287 ----- RESID 85 (L): ----- 0.068 ----- 1.048 0.034 ----- RESID 86 (I): -3.310 -0.066 ----- -2.534 -1.502 0.121 RESID 87 (K): ----- -0.818 ----- 0.654 -1.274 ----- RESID 88 (E): -1.866 -0.580 ----- 0.476 -0.421 -0.022 RESID 89 (L): -3.591 -0.304 ----- 0.849 -0.751 -0.589 RESID 90 (I): -5.397 -0.280 ----- 0.665 -0.096 0.014 RESID 91 (D): ----- -0.762 ----- 0.688 0.611 ----- RESID 92 (K): -0.242 ----- ----- 2.384 -0.084 0.254 RESID 93 (K): ----- 0.549 ----- -3.487 0.387 ----- RESID 94 (E): -4.404 0.064 ----- 0.072 -1.959 0.704 RESID 95 (V): 4.302 0.615 ----- 3.234 1.361 0.106 RESID 97 (P): ----- -0.253 ----- 0.242 -0.901 ----- RESID 98 (Q): -0.492 -0.179 ----- 0.450 0.554 -0.324 RESID 99 (V): 3.203 -0.261 ----- 0.741 0.156 -0.155 RESID 100 (M): 3.937 -0.535 ----- 1.212 -1.011 -0.033 RESID 101 (A): -2.412 -0.010 ----- 0.213 -0.836 0.244 RESID 102 (A): -1.868 -0.082 ----- 0.212 -0.792 -0.726 RESID 103 (V): 3.999 0.310 ----- -4.150 1.478 0.918 RESID 104 (A): 9.137 0.127 ----- -2.476 0.567 0.728 RESID 105 (Q): 4.750 ----- ----- 0.123 -1.029 0.570 RESID 106 (T): ----- -0.085 ----- -2.878 -0.309 ----- RESID 107 (E): 1.688 -0.019 ----- -1.203 -0.806 0.741 RESID 108 (E): 6.767 0.125 ----- -0.553 0.045 -0.694 RESID 109 (I): 5.854 -0.280 ----- -1.292 -0.009 -0.700 RESID 110 (L): 1.246 0.138 ----- -0.950 -8.896 0.464 RESID 111 (K): ----- 0.075 ----- -1.089 0.473 ----- RESID 112 (S): 2.828 0.172 ----- -2.122 0.697 0.042 RESID 113 (N): 2.443 -0.193 ----- 1.053 -1.550 0.032 RESID 114 (S): -0.175 -0.176 ----- -0.566 1.439 -0.631 RESID 115 (Q): -0.282 -0.300 ----- 2.024 -3.240 -0.003 RESID 116 (T): 3.242 -0.477 ----- 2.950 -2.177 0.252 RESID 117 (D): 1.588 0.258 ----- -2.703 0.569 -0.751 RESID 118 (L): 3.043 -0.152 ----- 0.787 0.554 0.357 RESID 119 (E): 4.132 0.437 ----- -1.967 1.218 0.154 RESID 120 (H): 1.770 ----- ----- -0.973 -3.030 0.054 RESID 121 (H): ----- -1.011 ----- -0.434 -1.377 ----- RESID 122 (H): 2.821 -0.258 ----- 0.096 -1.214 -0.063 RESID 123 (H): 3.978 -0.225 ----- -0.028 1.807 0.051 RESID 124 (H): -0.325 -0.287 ----- 1.106 0.631 0.129 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 99 Average Difference: -0.311 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 114 Average Difference: 0.113 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 121 Average Difference: 0.220 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 117 Average Difference: 0.440 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 101 Average Difference: 0.032 +/- 0.633 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.513 1.847 RESID 3 (Q): HA 3.888 3.888 4.471 -0.583 RESID 3 (Q): CA 58.742 58.742 56.520 2.222 RESID 3 (Q): CB 28.383 28.383 28.702 -0.319 RESID 3 (Q): H 9.398 9.398 8.514 0.884 RESID 4 (E): N 119.689 119.689 120.080 -0.391 RESID 4 (E): HA 4.674 4.674 4.173 0.501 RESID 4 (E): CA 57.807 57.807 58.106 -0.299 RESID 4 (E): CB 28.700 28.700 28.882 -0.182 RESID 4 (E): H 7.464 7.464 8.852 -1.388 RESID 5 (L): N 114.872 114.872 122.098 -7.226 RESID 5 (L): HA 3.701 3.701 4.200 -0.499 RESID 5 (L): CA 57.738 57.738 57.843 -0.105 RESID 5 (L): CB 40.815 40.815 42.056 -1.240 RESID 5 (L): H 8.206 8.206 7.670 0.536 RESID 6 (S): N 109.762 109.762 112.915 -3.153 RESID 6 (S): HA 4.092 4.092 4.161 -0.069 RESID 6 (S): CA 60.415 60.415 61.958 -1.542 RESID 6 (S): CB 63.391 63.391 62.628 0.763 RESID 6 (S): H 8.253 8.253 8.364 -0.111 RESID 7 (Q): N 117.498 117.498 122.897 -5.399 RESID 7 (Q): HA 3.955 3.955 4.201 -0.246 RESID 7 (Q): CA 58.425 58.425 58.434 -0.008 RESID 7 (Q): CB 28.739 28.739 28.553 0.186 RESID 7 (Q): H 8.673 8.673 7.860 0.813 RESID 8 (H): HA 3.797 3.797 4.042 -0.245 RESID 8 (H): CA 59.055 59.055 59.476 -0.421 RESID 8 (H): CB 29.109 29.109 30.188 -1.079 RESID 9 (E): N 120.354 120.354 119.279 1.075 RESID 9 (E): HA 3.959 3.959 4.237 -0.278 RESID 9 (E): CA 60.258 60.258 59.528 0.730 RESID 9 (E): CB 29.227 29.227 29.894 -0.667 RESID 9 (E): H 7.690 7.690 8.639 -0.949 RESID 10 (R): N 118.753 118.753 119.971 -1.218 RESID 10 (R): HA 4.099 4.099 4.091 0.008 RESID 10 (R): CA 58.221 58.221 58.921 -0.700 RESID 10 (R): CB 29.095 29.095 30.084 -0.989 RESID 10 (R): H 8.928 8.928 8.142 0.786 RESID 11 (Y): N 121.288 121.288 119.412 1.876 RESID 11 (Y): HA 4.189 4.189 4.229 -0.040 RESID 11 (Y): CA 61.236 61.236 62.190 -0.954 RESID 11 (Y): CB 37.861 37.861 38.327 -0.466 RESID 11 (Y): H 7.562 7.562 8.892 -1.330 RESID 12 (V): N 119.304 119.304 119.695 -0.391 RESID 12 (V): HA 3.083 3.083 3.671 -0.588 RESID 12 (V): CA 66.835 66.835 66.407 0.428 RESID 12 (V): CB 31.099 31.099 31.286 -0.187 RESID 12 (V): H 8.075 8.075 7.742 0.333 RESID 13 (E): N 119.685 119.685 119.340 0.345 RESID 13 (E): HA 4.155 4.155 4.040 0.115 RESID 13 (E): CA 59.425 59.425 59.175 0.250 RESID 13 (E): CB 29.188 29.188 28.893 0.295 RESID 13 (E): H 8.278 8.278 7.727 0.551 RESID 14 (Q): N 119.682 119.682 120.095 -0.413 RESID 14 (Q): HA 3.656 3.656 3.965 -0.309 RESID 14 (Q): CA 59.969 59.969 58.937 1.032 RESID 14 (Q): CB 29.673 29.673 28.565 1.108 RESID 14 (Q): H 7.653 7.653 8.063 -0.410 RESID 15 (L): N 121.000 121.000 119.583 1.417 RESID 15 (L): HA 3.921 3.921 4.069 -0.148 RESID 15 (L): CA 58.455 58.455 57.486 0.969 RESID 15 (L): CB 40.760 40.760 41.277 -0.517 RESID 15 (L): H 8.402 8.402 8.433 -0.031 RESID 16 (K): HA 3.696 3.696 3.870 -0.174 RESID 16 (K): CA 60.258 60.258 60.282 -0.024 RESID 16 (K): CB 32.135 32.135 32.267 -0.132 RESID 17 (Q): N 117.558 117.558 118.482 -0.924 RESID 17 (Q): HA 3.887 3.887 4.071 -0.184 RESID 17 (Q): CA 58.442 58.442 58.691 -0.249 RESID 17 (Q): CB 28.045 28.045 28.727 -0.682 RESID 17 (Q): H 7.849 7.849 7.811 0.038 RESID 18 (A): N 120.288 120.288 123.191 -2.903 RESID 18 (A): HA 3.788 3.788 4.163 -0.375 RESID 18 (A): CA 54.893 54.893 54.916 -0.023 RESID 18 (A): CB 17.396 17.396 18.601 -1.205 RESID 18 (A): H 8.504 8.504 8.385 0.119 RESID 19 (L): N 116.974 116.974 118.166 -1.192 RESID 19 (L): HA 3.759 3.759 4.067 -0.308 RESID 19 (L): CA 57.552 57.552 56.953 0.599 RESID 19 (L): CB 40.693 40.693 41.786 -1.093 RESID 19 (L): H 8.143 8.143 8.424 -0.281 RESID 20 (K): N 117.776 117.776 121.812 -4.036 RESID 20 (K): HA 3.955 3.955 4.089 -0.134 RESID 20 (K): CA 59.544 59.544 59.577 -0.033 RESID 20 (K): CB 30.486 30.486 32.416 -1.930 RESID 20 (K): H 8.340 8.340 8.120 0.220 RESID 21 (T): N 116.373 116.373 112.441 3.932 RESID 21 (T): HA 4.107 4.107 4.199 -0.092 RESID 21 (T): CA 64.611 64.611 64.595 0.016 RESID 21 (T): CB 68.811 68.811 68.368 0.443 RESID 21 (T): H 7.302 7.302 7.977 -0.675 RESID 22 (R): N 118.647 118.647 119.569 -0.922 RESID 22 (R): HA 4.362 4.362 4.448 -0.086 RESID 22 (R): CA 54.065 54.065 55.813 -1.748 RESID 22 (R): CB 29.528 29.528 31.174 -1.646 RESID 22 (R): H 7.290 7.290 7.818 -0.528 RESID 23 (G): N 108.637 108.637 107.548 1.089 RESID 23 (G): CA 46.112 46.112 45.665 0.447 RESID 23 (G): H 7.881 7.881 7.699 0.182 RESID 24 (V): N 117.390 117.390 123.095 -5.705 RESID 24 (V): HA 4.014 4.014 3.730 0.284 RESID 24 (V): CA 61.668 61.668 63.126 -1.458 RESID 24 (V): CB 32.372 32.372 29.057 3.315 RESID 24 (V): H 7.333 7.333 7.461 -0.128 RESID 25 (K): N 127.322 127.322 119.111 8.211 RESID 25 (K): HA 4.332 4.332 3.915 0.417 RESID 25 (K): CA 55.762 55.762 57.743 -1.981 RESID 25 (K): CB 31.761 31.761 31.561 0.200 RESID 25 (K): H 8.722 8.722 8.300 0.422 RESID 26 (V): N 120.568 120.568 119.933 0.635 RESID 26 (V): HA 4.078 4.078 4.211 -0.133 RESID 26 (V): CA 60.665 60.665 61.110 -0.445 RESID 26 (V): CB 33.647 33.647 33.699 -0.052 RESID 26 (V): H 7.119 7.119 8.125 -1.006 RESID 27 (K): N 125.675 125.675 124.801 0.874 RESID 27 (K): HA 4.326 4.326 4.440 -0.114 RESID 27 (K): CA 55.411 55.411 55.237 0.174 RESID 27 (K): CB 31.959 31.959 34.724 -2.765 RESID 27 (K): H 8.570 8.570 8.096 0.474 RESID 28 (Y): HA 4.017 4.017 4.540 -0.523 RESID 28 (Y): CA 56.412 56.412 58.662 -2.250 RESID 28 (Y): CB 40.840 40.840 39.178 1.661 RESID 29 (A): N 120.743 120.743 128.257 -7.514 RESID 29 (A): HA 3.668 3.668 4.175 -0.507 RESID 29 (A): CA 54.678 54.678 55.150 -0.472 RESID 29 (A): CB 18.000 18.000 19.167 -1.167 RESID 29 (A): H 8.323 8.323 8.869 -0.546 RESID 30 (D): N 117.202 117.202 117.885 -0.683 RESID 30 (D): HA 4.281 4.281 4.431 -0.150 RESID 30 (D): CA 56.553 56.553 56.287 0.266 RESID 30 (D): CB 39.807 39.807 39.986 -0.179 RESID 30 (D): H 6.872 6.872 8.504 -1.632 RESID 31 (L): N 122.273 122.273 119.589 2.684 RESID 31 (L): HA 3.546 3.546 4.322 -0.776 RESID 31 (L): CA 56.725 56.725 57.055 -0.330 RESID 31 (L): CB 40.658 40.658 42.402 -1.744 RESID 31 (L): H 7.433 7.433 7.673 -0.240 RESID 32 (L): N 123.376 123.376 118.563 4.813 RESID 32 (L): HA 3.615 3.615 4.164 -0.549 RESID 32 (L): CA 58.096 58.096 57.765 0.331 RESID 32 (L): CB 40.542 40.542 42.036 -1.494 RESID 32 (L): H 8.727 8.727 7.882 0.845 RESID 33 (K): N 118.078 118.078 120.792 -2.714 RESID 33 (K): HA 4.213 4.213 4.546 -0.333 RESID 33 (K): CA 59.098 59.098 59.463 -0.365 RESID 33 (K): CB 31.890 31.890 32.024 -0.134 RESID 33 (K): H 7.149 7.149 7.550 -0.401 RESID 34 (F): N 117.398 117.398 120.207 -2.809 RESID 34 (F): CA 56.695 56.695 61.735 -5.040 RESID 34 (F): CB 41.219 41.219 38.945 2.274 RESID 34 (F): H 7.633 7.633 8.166 -0.533 RESID 35 (F): HA 3.793 3.793 4.093 -0.300 RESID 35 (F): CA 61.592 61.592 61.959 -0.367 RESID 35 (F): CB 37.014 37.014 39.405 -2.391 RESID 36 (D): N 120.136 120.136 119.442 0.694 RESID 36 (D): HA 4.096 4.096 4.373 -0.277 RESID 36 (D): CA 56.941 56.941 56.852 0.089 RESID 36 (D): CB 39.104 39.104 40.166 -1.062 RESID 36 (D): H 8.330 8.330 8.815 -0.485 RESID 37 (F): N 121.883 121.883 121.370 0.513 RESID 37 (F): HA 4.258 4.258 4.241 0.017 RESID 37 (F): CA 59.698 59.698 61.576 -1.878 RESID 37 (F): CB 40.185 40.185 39.494 0.691 RESID 37 (F): H 7.794 7.794 8.493 -0.699 RESID 38 (V): N 118.525 118.525 119.336 -0.811 RESID 38 (V): HA 3.039 3.039 3.749 -0.710 RESID 38 (V): CA 66.882 66.882 65.882 1.000 RESID 38 (V): CB 30.688 30.688 31.309 -0.621 RESID 38 (V): H 8.262 8.262 7.894 0.368 RESID 39 (K): HA 3.456 3.456 3.961 -0.505 RESID 39 (K): CA 59.054 59.054 59.360 -0.306 RESID 39 (K): CB 31.696 31.696 32.130 -0.434 RESID 40 (D): HA 4.445 4.445 4.653 -0.208 RESID 40 (D): CA 56.985 56.985 56.568 0.417 RESID 40 (D): CB 40.692 40.692 41.853 -1.161 RESID 41 (I): N 120.641 120.641 117.564 3.077 RESID 41 (I): HA 4.025 4.025 4.154 -0.129 RESID 41 (I): CA 61.652 61.652 63.582 -1.930 RESID 41 (I): CB 38.064 38.064 38.443 -0.379 RESID 41 (I): H 8.788 8.788 7.820 0.968 RESID 42 (C): N 117.896 117.896 114.579 3.317 RESID 42 (C): CA 56.172 56.172 55.300 0.872 RESID 42 (C): CB 28.324 28.324 27.507 0.817 RESID 42 (C): H 7.180 7.180 7.505 -0.325 RESID 43 (P): HA 4.315 4.315 4.155 0.160 RESID 43 (P): CA 65.003 65.003 64.951 0.052 RESID 43 (P): CB 30.715 30.715 31.049 -0.334 RESID 44 (W): N 113.823 113.823 115.543 -1.720 RESID 44 (W): HA 4.305 4.305 4.538 -0.233 RESID 44 (W): CA 55.398 55.398 57.227 -1.829 RESID 44 (W): CB 27.811 27.811 29.505 -1.694 RESID 44 (W): H 6.591 6.591 7.953 -1.362 RESID 45 (F): N 123.100 123.100 116.469 6.631 RESID 45 (F): HA 4.001 4.001 5.008 -1.007 RESID 45 (F): CA 62.809 62.809 55.425 7.384 RESID 45 (F): CB 34.935 34.935 38.029 -3.094 RESID 45 (F): H 7.239 7.239 7.938 -0.699 RESID 46 (P): HA 4.012 4.012 4.345 -0.333 RESID 46 (P): CA 64.531 64.531 64.466 0.065 RESID 46 (P): CB 30.487 30.487 31.689 -1.202 RESID 47 (Q): N 114.502 114.502 116.616 -2.114 RESID 47 (Q): HA 3.937 3.937 4.175 -0.238 RESID 47 (Q): CA 58.404 58.404 57.942 0.462 RESID 47 (Q): CB 28.320 28.320 27.682 0.638 RESID 47 (Q): H 6.518 6.518 8.571 -2.053 RESID 48 (E): N 117.358 117.358 119.010 -1.652 RESID 48 (E): HA 4.038 4.038 4.290 -0.252 RESID 48 (E): CA 58.172 58.172 56.766 1.406 RESID 48 (E): CB 28.954 28.954 30.615 -1.661 RESID 48 (E): H 7.318 7.318 7.935 -0.617 RESID 49 (G): N 105.534 105.534 108.924 -3.390 RESID 49 (G): CA 47.303 47.303 46.141 1.162 RESID 49 (G): H 7.296 7.296 8.289 -0.993 RESID 50 (T): N 114.069 114.069 113.570 0.499 RESID 50 (T): HA 4.234 4.234 4.597 -0.363 RESID 50 (T): CA 61.683 61.683 60.438 1.245 RESID 50 (T): CB 70.718 70.718 71.178 -0.460 RESID 50 (T): H 7.597 7.597 7.562 0.035 RESID 51 (I): HA 4.125 4.125 4.406 -0.281 RESID 51 (I): CA 59.870 59.870 61.724 -1.853 RESID 51 (I): CB 35.288 35.288 39.421 -4.133 RESID 52 (D): N 121.791 121.791 123.680 -1.889 RESID 52 (D): HA 4.623 4.623 4.696 -0.073 RESID 52 (D): CA 51.732 51.732 53.007 -1.275 RESID 52 (D): CB 42.461 42.461 43.631 -1.170 RESID 52 (D): H 7.168 7.168 8.079 -0.911 RESID 53 (I): N 119.537 119.537 118.076 1.461 RESID 53 (I): HA 4.135 4.135 4.588 -0.453 RESID 53 (I): CA 61.796 61.796 61.766 0.030 RESID 53 (I): CB 37.815 37.815 39.956 -2.141 RESID 53 (I): H 8.336 8.336 8.574 -0.238 RESID 54 (K): N 123.592 123.592 122.137 1.455 RESID 54 (K): HA 4.105 4.105 4.234 -0.129 RESID 54 (K): CA 59.972 59.972 60.035 -0.063 RESID 54 (K): CB 31.748 31.748 32.315 -0.567 RESID 54 (K): H 8.104 8.104 8.088 0.017 RESID 55 (R): N 120.511 120.511 118.816 1.695 RESID 55 (R): HA 4.301 4.301 4.086 0.215 RESID 55 (R): CA 59.903 59.903 59.339 0.564 RESID 55 (R): CB 30.056 30.056 30.206 -0.150 RESID 55 (R): H 9.196 9.196 9.154 0.042 RESID 56 (W): N 120.681 120.681 122.222 -1.541 RESID 56 (W): HA 4.703 4.703 4.478 0.225 RESID 56 (W): CA 59.406 59.406 59.643 -0.237 RESID 56 (W): CB 30.014 30.014 29.151 0.863 RESID 56 (W): H 8.899 8.899 8.879 0.020 RESID 57 (R): N 122.115 122.115 120.058 2.057 RESID 57 (R): HA 4.407 4.407 3.236 1.171 RESID 57 (R): CA 60.027 60.027 58.336 1.691 RESID 57 (R): CB 29.786 29.786 29.427 0.358 RESID 57 (R): H 9.210 9.210 7.813 1.397 RESID 58 (R): N 120.918 120.918 119.177 1.741 RESID 58 (R): CA 59.845 59.845 59.638 0.207 RESID 58 (R): CB 29.729 29.729 30.092 -0.363 RESID 58 (R): H 7.640 7.640 7.593 0.047 RESID 59 (V): HA 3.764 3.764 3.655 0.109 RESID 59 (V): CA 66.000 66.000 65.799 0.202 RESID 59 (V): CB 30.832 30.832 31.534 -0.702 RESID 59 (V): H 7.916 7.916 7.716 0.200 RESID 60 (G): N 106.856 106.856 107.155 -0.299 RESID 60 (G): CA 46.081 46.081 46.927 -0.846 RESID 60 (G): H 7.623 7.623 8.296 -0.673 RESID 61 (D): N 123.308 123.308 122.065 1.243 RESID 61 (D): HA 4.225 4.225 4.274 -0.049 RESID 61 (D): CA 56.800 56.800 57.021 -0.221 RESID 61 (D): CB 39.484 39.484 40.675 -1.191 RESID 61 (D): H 8.203 8.203 7.656 0.547 RESID 62 (C): N 120.841 120.841 118.352 2.489 RESID 62 (C): HA 4.238 4.238 3.959 0.279 RESID 62 (C): CA 62.950 62.950 64.140 -1.190 RESID 62 (C): CB 26.503 26.503 26.650 -0.147 RESID 62 (C): H 7.795 7.795 7.467 0.328 RESID 63 (F): N 119.763 119.763 118.447 1.316 RESID 63 (F): HA 4.278 4.278 4.264 0.014 RESID 63 (F): CA 58.657 58.657 60.904 -2.247 RESID 63 (F): CB 36.990 36.990 37.955 -0.965 RESID 63 (F): H 8.647 8.647 7.521 1.126 RESID 64 (Q): N 118.578 118.578 119.652 -1.074 RESID 64 (Q): HA 4.308 4.308 4.005 0.303 RESID 64 (Q): CA 59.333 59.333 58.817 0.516 RESID 64 (Q): CB 28.579 28.579 28.138 0.441 RESID 64 (Q): H 8.261 8.261 8.154 0.107 RESID 65 (D): N 119.534 119.534 121.561 -2.027 RESID 65 (D): HA 4.484 4.484 4.398 0.086 RESID 65 (D): CA 57.329 57.329 57.042 0.287 RESID 65 (D): CB 39.671 39.671 40.955 -1.284 RESID 65 (D): H 8.338 8.338 8.501 -0.163 RESID 66 (Y): N 123.600 123.600 122.063 1.537 RESID 66 (Y): HA 4.502 4.502 4.121 0.381 RESID 66 (Y): CA 61.231 61.231 62.340 -1.109 RESID 66 (Y): CB 38.433 38.433 38.642 -0.209 RESID 66 (Y): H 7.804 7.804 8.431 -0.627 RESID 67 (Y): N 122.825 122.825 119.029 3.796 RESID 67 (Y): HA 3.997 3.997 4.030 -0.033 RESID 67 (Y): CA 61.903 61.903 61.764 0.139 RESID 67 (Y): CB 38.946 38.946 38.580 0.366 RESID 67 (Y): H 9.100 9.100 8.509 0.591 RESID 68 (N): N 118.826 118.826 116.827 1.999 RESID 68 (N): HA 4.283 4.283 4.334 -0.051 RESID 68 (N): CA 55.432 55.432 55.630 -0.198 RESID 68 (N): CB 37.876 37.876 38.443 -0.567 RESID 68 (N): H 8.853 8.853 8.508 0.345 RESID 69 (T): N 114.242 114.242 113.834 0.408 RESID 69 (T): HA 3.837 3.837 3.864 -0.027 RESID 69 (T): CA 65.328 65.328 65.612 -0.284 RESID 69 (T): CB 69.249 69.249 68.427 0.822 RESID 69 (T): H 7.847 7.847 7.975 -0.128 RESID 70 (F): N 117.970 117.970 118.192 -0.222 RESID 70 (F): HA 4.564 4.564 4.619 -0.055 RESID 70 (F): CA 58.242 58.242 58.007 0.235 RESID 70 (F): CB 41.074 41.074 39.576 1.498 RESID 70 (F): H 8.489 8.489 7.309 1.180 RESID 71 (G): N 109.516 109.516 105.774 3.742 RESID 71 (G): CA 45.032 45.032 44.574 0.458 RESID 71 (G): H 7.968 7.968 8.034 -0.066 RESID 72 (P): HA 4.711 4.711 4.483 0.228 RESID 72 (P): CA 63.297 63.297 62.618 0.679 RESID 72 (P): CB 31.744 31.744 32.182 -0.438 RESID 73 (E): N 117.720 117.720 124.813 -7.093 RESID 73 (E): HA 3.899 3.899 4.200 -0.301 RESID 73 (E): CA 58.736 58.736 58.729 0.007 RESID 73 (E): CB 28.863 28.863 30.144 -1.281 RESID 73 (E): H 8.586 8.586 8.863 -0.277 RESID 74 (K): N 116.974 116.974 118.623 -1.649 RESID 74 (K): HA 4.389 4.389 4.500 -0.111 RESID 74 (K): CA 55.185 55.185 56.527 -1.342 RESID 74 (K): CB 34.087 34.087 33.086 1.001 RESID 74 (K): H 7.505 7.505 8.346 -0.841 RESID 75 (V): N 117.309 117.309 121.845 -4.536 RESID 75 (V): HA 4.313 4.313 4.540 -0.227 RESID 75 (V): CA 62.045 62.045 60.184 1.861 RESID 75 (V): CB 31.984 31.984 32.928 -0.944 RESID 75 (V): H 7.402 7.402 7.914 -0.512 RESID 76 (P): HA 4.562 4.562 4.625 -0.063 RESID 76 (P): CA 61.687 61.687 62.847 -1.160 RESID 76 (P): CB 31.731 31.731 32.739 -1.008 RESID 77 (V): N 120.870 120.870 123.429 -2.559 RESID 77 (V): HA 3.828 3.828 4.138 -0.310 RESID 77 (V): CA 65.838 65.838 63.964 1.874 RESID 77 (V): CB 31.387 31.387 32.065 -0.678 RESID 77 (V): H 8.473 8.473 8.655 -0.182 RESID 78 (I): HA 3.852 3.852 3.582 0.270 RESID 78 (I): CA 61.125 61.125 64.143 -3.018 RESID 78 (I): CB 37.135 37.135 36.856 0.279 RESID 78 (I): H 8.388 8.388 8.085 0.302 RESID 79 (A): N 123.960 123.960 123.003 0.957 RESID 79 (A): HA 3.890 3.890 3.596 0.294 RESID 79 (A): CA 54.889 54.889 54.345 0.544 RESID 79 (A): CB 17.623 17.623 18.240 -0.617 RESID 79 (A): H 7.953 7.953 7.509 0.444 RESID 80 (F): N 114.330 114.330 114.595 -0.265 RESID 80 (F): HA 4.431 4.431 4.509 -0.078 RESID 80 (F): CA 61.312 61.312 59.846 1.466 RESID 80 (F): CB 37.656 37.656 39.249 -1.593 RESID 80 (F): H 7.499 7.499 7.970 -0.471 RESID 81 (S): N 115.971 115.971 115.502 0.469 RESID 81 (S): HA 4.206 4.206 4.271 -0.065 RESID 81 (S): CA 58.432 58.432 60.665 -2.233 RESID 81 (S): CB 63.575 63.575 63.447 0.128 RESID 81 (S): H 8.225 8.225 7.475 0.750 RESID 82 (Y): N 121.997 121.997 121.407 0.590 RESID 82 (Y): HA 4.447 4.447 4.478 -0.031 RESID 82 (Y): CA 55.885 55.885 58.914 -3.029 RESID 82 (Y): CB 37.838 37.838 37.516 0.322 RESID 82 (Y): H 8.378 8.378 7.091 1.287 RESID 83 (W): N 120.268 120.268 121.925 -1.657 RESID 83 (W): CA 57.393 57.393 62.812 -5.419 RESID 83 (W): CB 28.894 28.894 29.801 -0.907 RESID 83 (W): H 8.546 8.546 9.550 -1.004 RESID 84 (N): HA 4.220 4.220 4.265 -0.045 RESID 84 (N): CA 56.629 56.629 56.882 -0.253 RESID 84 (N): CB 39.065 39.065 37.803 1.262 RESID 85 (L): HA 4.046 4.046 4.275 -0.229 RESID 85 (L): CA 58.142 58.142 56.965 1.177 RESID 85 (L): CB 41.692 41.692 42.041 -0.349 RESID 86 (I): N 117.000 117.000 120.139 -3.139 RESID 86 (I): HA 3.446 3.446 3.480 -0.034 RESID 86 (I): CA 61.283 61.283 63.694 -2.411 RESID 86 (I): CB 34.412 34.412 36.056 -1.643 RESID 86 (I): H 7.882 7.882 7.733 0.149 RESID 87 (K): HA 3.226 3.226 3.767 -0.541 RESID 87 (K): CA 59.996 59.996 58.932 1.064 RESID 87 (K): CB 31.050 31.050 31.541 -0.491 RESID 88 (E): N 116.404 116.404 117.693 -1.289 RESID 88 (E): HA 3.847 3.847 4.379 -0.532 RESID 88 (E): CA 58.911 58.911 58.290 0.621 RESID 88 (E): CB 28.969 28.969 29.026 -0.057 RESID 88 (E): H 7.689 7.689 7.774 -0.085 RESID 89 (L): N 118.193 118.193 121.445 -3.252 RESID 89 (L): HA 3.889 3.889 4.171 -0.282 RESID 89 (L): CA 57.963 57.963 56.743 1.220 RESID 89 (L): CB 41.300 41.300 42.173 -0.873 RESID 89 (L): H 7.415 7.415 7.606 -0.191 RESID 90 (I): N 115.471 115.471 119.986 -4.515 RESID 90 (I): HA 3.418 3.418 3.691 -0.273 RESID 90 (I): CA 64.908 64.908 64.000 0.908 RESID 90 (I): CB 37.594 37.594 37.630 -0.036 RESID 90 (I): H 7.718 7.718 7.485 0.233 RESID 91 (D): HA 3.720 3.720 4.541 -0.821 RESID 91 (D): CA 57.664 57.664 57.044 0.620 RESID 91 (D): CB 40.532 40.532 40.197 0.335 RESID 92 (K): N 119.253 119.253 119.054 0.199 RESID 92 (K): CA 58.897 58.897 57.637 1.260 RESID 92 (K): CB 31.988 31.988 32.062 -0.074 RESID 92 (K): H 7.869 7.869 7.573 0.296 RESID 93 (K): HA 4.531 4.531 3.979 0.552 RESID 93 (K): CA 55.258 55.258 58.595 -3.337 RESID 93 (K): CB 32.169 32.169 31.936 0.233 RESID 94 (E): N 116.729 116.729 120.597 -3.868 RESID 94 (E): HA 4.133 4.133 4.101 0.032 RESID 94 (E): CA 59.319 59.319 59.007 0.312 RESID 94 (E): CB 27.375 27.375 29.273 -1.898 RESID 94 (E): H 8.393 8.393 7.694 0.699 RESID 95 (V): N 121.696 121.696 117.155 4.541 RESID 95 (V): HA 4.482 4.482 3.881 0.601 RESID 95 (V): CA 66.721 66.721 63.706 3.015 RESID 95 (V): CB 33.894 33.894 32.490 1.404 RESID 95 (V): H 7.923 7.923 7.713 0.210 RESID 97 (P): HA 4.358 4.358 4.810 -0.452 RESID 97 (P): CA 62.607 62.607 62.159 0.448 RESID 97 (P): CB 31.874 31.874 32.771 -0.897 RESID 98 (Q): N 117.731 117.731 119.599 -1.868 RESID 98 (Q): HA 3.925 3.925 3.948 -0.023 RESID 98 (Q): CA 58.608 58.608 59.264 -0.656 RESID 98 (Q): CB 28.521 28.521 28.208 0.313 RESID 98 (Q): H 8.359 8.359 8.262 0.097 RESID 99 (V): N 121.326 121.326 117.685 3.641 RESID 99 (V): HA 3.420 3.420 3.752 -0.332 RESID 99 (V): CA 66.404 66.404 65.525 0.879 RESID 99 (V): CB 31.619 31.619 30.897 0.722 RESID 99 (V): H 7.901 7.901 8.276 -0.375 RESID 100 (M): N 120.447 120.447 116.453 3.994 RESID 100 (M): HA 3.812 3.812 4.313 -0.501 RESID 100 (M): CA 59.297 59.297 58.185 1.112 RESID 100 (M): CB 32.099 32.099 33.041 -0.942 RESID 100 (M): H 7.509 7.509 7.508 0.001 RESID 101 (A): N 119.458 119.458 121.980 -2.522 RESID 101 (A): HA 4.210 4.210 4.165 0.045 RESID 101 (A): CA 54.752 54.752 54.679 0.073 RESID 101 (A): CB 17.521 17.521 18.378 -0.857 RESID 101 (A): H 7.889 7.889 7.581 0.308 RESID 102 (A): N 119.627 119.627 121.056 -1.429 RESID 102 (A): HA 3.993 3.993 4.144 -0.151 RESID 102 (A): CA 54.888 54.888 54.438 0.450 RESID 102 (A): CB 17.344 17.344 18.192 -0.848 RESID 102 (A): H 7.563 7.563 8.368 -0.805 RESID 103 (V): N 122.690 122.690 118.391 4.299 RESID 103 (V): HA 4.073 4.073 3.773 0.300 RESID 103 (V): CA 61.685 61.685 65.564 -3.879 RESID 103 (V): CB 33.222 33.222 31.745 1.477 RESID 103 (V): H 8.828 8.828 7.784 1.044 RESID 104 (A): N 128.041 128.041 119.370 8.671 RESID 104 (A): HA 4.269 4.269 4.148 0.121 RESID 104 (A): CA 52.141 52.141 54.841 -2.700 RESID 104 (A): CB 18.940 18.940 18.395 0.545 RESID 104 (A): H 8.367 8.367 7.600 0.767 RESID 105 (Q): N 120.265 120.265 116.547 3.718 RESID 105 (Q): CA 56.931 56.931 57.302 -0.371 RESID 105 (Q): CB 29.020 29.020 29.099 -0.078 RESID 105 (Q): H 8.356 8.356 8.100 0.256 RESID 106 (T): HA 4.320 4.320 4.392 -0.072 RESID 106 (T): CA 61.346 61.346 63.650 -2.304 RESID 106 (T): CB 69.293 69.293 68.985 0.308 RESID 107 (E): N 122.706 122.706 120.411 2.295 RESID 107 (E): HA 4.182 4.182 4.363 -0.181 RESID 107 (E): CA 56.576 56.576 57.405 -0.829 RESID 107 (E): CB 29.936 29.936 30.958 -1.022 RESID 107 (E): H 8.404 8.404 7.678 0.726 RESID 108 (E): N 122.034 122.034 115.442 6.592 RESID 108 (E): HA 4.161 4.161 4.096 0.065 RESID 108 (E): CA 56.649 56.649 57.342 -0.693 RESID 108 (E): CB 29.676 29.676 29.246 0.430 RESID 108 (E): H 7.341 7.341 7.948 -0.607 RESID 109 (I): N 122.151 122.151 117.153 4.998 RESID 109 (I): HA 4.047 4.047 4.408 -0.361 RESID 109 (I): CA 61.565 61.565 62.697 -1.132 RESID 109 (I): CB 38.104 38.104 38.155 -0.051 RESID 109 (I): H 8.058 8.058 8.800 -0.742 RESID 110 (L): N 122.427 122.427 122.225 0.202 RESID 110 (L): HA 4.276 4.276 4.105 0.171 RESID 110 (L): CA 55.151 55.151 56.672 -1.521 RESID 110 (L): CB 32.255 32.255 41.069 -8.815 RESID 110 (L): H 8.194 8.194 8.222 -0.028 RESID 111 (K): HA 4.247 4.247 4.151 0.096 RESID 111 (K): CA 56.137 56.137 58.071 -1.934 RESID 111 (K): CB 32.569 32.569 32.426 0.143 RESID 112 (S): N 116.453 116.453 113.435 3.018 RESID 112 (S): HA 4.175 4.175 4.125 0.050 RESID 112 (S): CA 58.311 58.311 60.823 -2.512 RESID 112 (S): CB 63.441 63.441 62.466 0.975 RESID 112 (S): H 8.204 8.204 8.186 0.018 RESID 113 (N): N 119.747 119.747 118.538 1.209 RESID 113 (N): HA 4.644 4.644 4.835 -0.191 RESID 113 (N): CA 53.645 53.645 52.357 1.288 RESID 113 (N): CB 38.646 38.646 40.987 -2.341 RESID 113 (N): H 7.944 7.944 8.029 -0.085 RESID 114 (S): N 115.433 115.433 116.911 -1.478 RESID 114 (S): HA 4.336 4.336 4.300 0.036 RESID 114 (S): CA 58.711 58.711 60.090 -1.379 RESID 114 (S): CB 63.308 63.308 61.852 1.456 RESID 114 (S): H 7.962 7.962 8.719 -0.757 RESID 115 (Q): N 121.682 121.682 123.244 -1.562 RESID 115 (Q): HA 4.274 4.274 4.646 -0.372 RESID 115 (Q): CA 56.193 56.193 55.510 0.683 RESID 115 (Q): CB 28.807 28.807 31.132 -2.325 RESID 115 (Q): H 8.207 8.207 8.564 -0.357 RESID 116 (T): N 114.715 114.715 108.535 6.180 RESID 116 (T): HA 4.225 4.225 4.957 -0.732 RESID 116 (T): CA 62.109 62.109 61.646 0.463 RESID 116 (T): CB 69.336 69.336 71.403 -2.067 RESID 116 (T): H 8.062 8.062 7.477 0.585 RESID 117 (D): N 122.602 122.602 123.177 -0.575 RESID 117 (D): HA 4.568 4.568 4.418 0.150 RESID 117 (D): CA 54.204 54.204 57.299 -3.095 RESID 117 (D): CB 40.665 40.665 41.052 -0.387 RESID 117 (D): H 8.065 8.065 9.501 -1.436 RESID 118 (L): N 122.140 122.140 117.181 4.959 RESID 118 (L): HA 4.155 4.155 3.285 0.870 RESID 118 (L): CA 55.423 55.423 54.294 1.129 RESID 118 (L): CB 41.873 41.873 41.530 0.343 RESID 118 (L): H 8.085 8.085 7.802 0.283 RESID 119 (E): N 119.672 119.672 114.914 4.758 RESID 119 (E): HA 4.068 4.068 3.778 0.290 RESID 119 (E): CA 56.565 56.565 56.704 -0.139 RESID 119 (E): CB 29.572 29.572 26.930 2.642 RESID 119 (E): H 8.143 8.143 7.825 0.318 RESID 120 (H): N 118.301 118.301 117.951 0.350 RESID 120 (H): CA 55.883 55.883 57.963 -2.080 RESID 120 (H): CB 29.270 29.270 29.159 0.111 RESID 120 (H): H 8.107 8.107 8.337 -0.230 RESID 121 (H): HA 4.008 4.008 4.819 -0.811 RESID 121 (H): CA 55.166 55.166 55.855 -0.689 RESID 121 (H): CB 28.759 28.759 30.134 -1.375 RESID 122 (H): N 122.407 122.407 117.564 4.843 RESID 122 (H): HA 4.218 4.218 4.848 -0.630 RESID 122 (H): CA 56.081 56.081 53.757 2.325 RESID 122 (H): CB 29.371 29.371 32.427 -3.056 RESID 122 (H): H 8.489 8.489 8.184 0.305 RESID 123 (H): N 122.868 122.868 120.731 2.137 RESID 123 (H): HA 4.387 4.387 4.320 0.067 RESID 123 (H): CA 56.310 56.310 57.719 -1.409 RESID 123 (H): CB 29.502 29.502 29.524 -0.022 RESID 123 (H): H 8.596 8.596 8.646 -0.050 RESID 124 (H): N 123.734 123.734 122.950 0.784 RESID 124 (H): HA 4.557 4.557 5.087 -0.530 RESID 124 (H): CA 55.385 55.385 53.802 1.583 RESID 124 (H): CB 29.358 29.358 30.291 -0.933 RESID 124 (H): H 8.255 8.255 7.932 0.323 N HA C CA CB H RESID 4 (E): -0.391 0.501 ----- -0.299 -0.182 -1.388 RESID 5 (L): -7.226 -0.499 ----- -0.105 -1.240 0.536 RESID 6 (S): -3.153 -0.069 ----- -1.542 0.763 -0.111 RESID 7 (Q): -5.399 -0.246 ----- -0.008 0.186 0.813 RESID 8 (H): ----- -0.245 ----- -0.421 -1.079 ----- RESID 9 (E): 1.075 -0.278 ----- 0.730 -0.667 -0.949 RESID 10 (R): -1.218 0.008 ----- -0.700 -0.989 0.786 RESID 11 (Y): 1.876 -0.040 ----- -0.954 -0.466 -1.330 RESID 12 (V): -0.391 -0.588 ----- 0.428 -0.187 0.333 RESID 13 (E): 0.345 0.115 ----- 0.250 0.295 0.551 RESID 14 (Q): -0.413 -0.309 ----- 1.032 1.108 -0.410 RESID 15 (L): 1.417 -0.148 ----- 0.969 -0.517 -0.031 RESID 16 (K): ----- -0.174 ----- -0.024 -0.132 ----- RESID 17 (Q): -0.924 -0.184 ----- -0.249 -0.682 0.038 RESID 18 (A): -2.903 -0.375 ----- -0.023 -1.205 0.119 RESID 19 (L): -1.192 -0.308 ----- 0.599 -1.093 -0.281 RESID 20 (K): -4.036 -0.134 ----- -0.033 -1.930 0.220 RESID 21 (T): 3.932 -0.092 ----- 0.016 0.443 -0.675 RESID 22 (R): -0.922 -0.086 ----- -1.748 -1.646 -0.528 RESID 23 (G): 1.089 ----- ----- 0.447 ----- 0.182 RESID 24 (V): -5.705 0.284 ----- -1.458 3.315 -0.128 RESID 25 (K): 8.211 0.417 ----- -1.981 0.200 0.422 RESID 26 (V): 0.635 -0.133 ----- -0.445 -0.052 -1.006 RESID 27 (K): 0.874 -0.114 ----- 0.174 -2.765 0.474 RESID 28 (Y): ----- -0.523 ----- -2.250 1.661 ----- RESID 29 (A): -7.514 -0.507 ----- -0.472 -1.167 -0.546 RESID 30 (D): -0.683 -0.150 ----- 0.266 -0.179 -1.632 RESID 31 (L): 2.684 -0.776 ----- -0.330 -1.744 -0.240 RESID 32 (L): 4.813 -0.549 ----- 0.331 -1.494 0.845 RESID 33 (K): -2.714 -0.333 ----- -0.365 -0.134 -0.401 RESID 34 (F): -2.809 ----- ----- -5.040 2.274 -0.533 RESID 35 (F): ----- -0.300 ----- -0.367 -2.391 ----- RESID 36 (D): 0.694 -0.277 ----- 0.089 -1.062 -0.485 RESID 37 (F): 0.513 0.017 ----- -1.878 0.691 -0.699 RESID 38 (V): -0.811 -0.710 ----- 1.000 -0.621 0.368 RESID 39 (K): ----- -0.505 ----- -0.306 -0.434 ----- RESID 40 (D): ----- -0.208 ----- 0.417 -1.161 ----- RESID 41 (I): 3.077 -0.129 ----- -1.930 -0.379 0.968 RESID 42 (C): 3.317 ----- ----- 0.872 0.817 -0.325 RESID 43 (P): ----- 0.160 ----- 0.052 -0.334 ----- RESID 44 (W): -1.720 -0.233 ----- -1.829 -1.694 -1.362 RESID 45 (F): 6.631 -1.007 ----- 7.384 -3.094 -0.699 RESID 46 (P): ----- -0.333 ----- 0.065 -1.202 ----- RESID 47 (Q): -2.114 -0.238 ----- 0.462 0.638 -2.053 RESID 48 (E): -1.652 -0.252 ----- 1.406 -1.661 -0.617 RESID 49 (G): -3.390 ----- ----- 1.162 ----- -0.993 RESID 50 (T): 0.499 -0.363 ----- 1.245 -0.460 0.035 RESID 51 (I): ----- -0.281 ----- -1.853 -4.133 ----- RESID 52 (D): -1.889 -0.073 ----- -1.275 -1.170 -0.911 RESID 53 (I): 1.461 -0.453 ----- 0.030 -2.141 -0.238 RESID 54 (K): 1.455 -0.129 ----- -0.063 -0.567 0.017 RESID 55 (R): 1.695 0.215 ----- 0.564 -0.150 0.042 RESID 56 (W): -1.541 0.225 ----- -0.237 0.863 0.020 RESID 57 (R): 2.057 1.171 ----- 1.691 0.358 1.397 RESID 58 (R): 1.741 ----- ----- 0.207 -0.363 0.047 RESID 59 (V): ----- 0.109 ----- 0.202 -0.702 0.200 RESID 60 (G): -0.299 ----- ----- -0.846 ----- -0.673 RESID 61 (D): 1.243 -0.049 ----- -0.221 -1.191 0.547 RESID 62 (C): 2.489 0.279 ----- -1.190 -0.147 0.328 RESID 63 (F): 1.316 0.014 ----- -2.247 -0.965 1.126 RESID 64 (Q): -1.074 0.303 ----- 0.516 0.441 0.107 RESID 65 (D): -2.027 0.086 ----- 0.287 -1.284 -0.163 RESID 66 (Y): 1.537 0.381 ----- -1.109 -0.209 -0.627 RESID 67 (Y): 3.796 -0.033 ----- 0.139 0.366 0.591 RESID 68 (N): 1.999 -0.051 ----- -0.198 -0.567 0.345 RESID 69 (T): 0.408 -0.027 ----- -0.284 0.822 -0.128 RESID 70 (F): -0.222 -0.055 ----- 0.235 1.498 1.180 RESID 71 (G): 3.742 ----- ----- 0.458 ----- -0.066 RESID 72 (P): ----- 0.228 ----- 0.679 -0.438 ----- RESID 73 (E): -7.093 -0.301 ----- 0.007 -1.281 -0.277 RESID 74 (K): -1.649 -0.111 ----- -1.342 1.001 -0.841 RESID 75 (V): -4.536 -0.227 ----- 1.861 -0.944 -0.512 RESID 76 (P): ----- -0.063 ----- -1.160 -1.008 ----- RESID 77 (V): -2.559 -0.310 ----- 1.874 -0.678 -0.182 RESID 78 (I): ----- 0.270 ----- -3.018 0.279 0.302 RESID 79 (A): 0.957 0.294 ----- 0.544 -0.617 0.444 RESID 80 (F): -0.265 -0.078 ----- 1.466 -1.593 -0.471 RESID 81 (S): 0.469 -0.065 ----- -2.233 0.128 0.750 RESID 82 (Y): 0.590 -0.031 ----- -3.029 0.322 1.287 RESID 83 (W): -1.657 ----- ----- -5.419 -0.907 -1.004 RESID 84 (N): ----- -0.045 ----- -0.253 1.262 ----- RESID 85 (L): ----- -0.229 ----- 1.177 -0.349 ----- RESID 86 (I): -3.139 -0.034 ----- -2.411 -1.643 0.149 RESID 87 (K): ----- -0.541 ----- 1.064 -0.491 ----- RESID 88 (E): -1.289 -0.532 ----- 0.621 -0.057 -0.085 RESID 89 (L): -3.252 -0.282 ----- 1.220 -0.873 -0.191 RESID 90 (I): -4.515 -0.273 ----- 0.908 -0.036 0.233 RESID 91 (D): ----- -0.821 ----- 0.620 0.335 ----- RESID 92 (K): 0.199 ----- ----- 1.260 -0.074 0.296 RESID 93 (K): ----- 0.552 ----- -3.337 0.233 ----- RESID 94 (E): -3.868 0.032 ----- 0.312 -1.898 0.699 RESID 95 (V): 4.541 0.601 ----- 3.015 1.404 0.210 RESID 97 (P): ----- -0.452 ----- 0.448 -0.897 ----- RESID 98 (Q): -1.868 -0.023 ----- -0.656 0.313 0.097 RESID 99 (V): 3.641 -0.332 ----- 0.879 0.722 -0.375 RESID 100 (M): 3.994 -0.501 ----- 1.112 -0.942 0.001 RESID 101 (A): -2.522 0.045 ----- 0.073 -0.857 0.308 RESID 102 (A): -1.429 -0.151 ----- 0.450 -0.848 -0.805 RESID 103 (V): 4.299 0.300 ----- -3.879 1.477 1.044 RESID 104 (A): 8.671 0.121 ----- -2.700 0.545 0.767 RESID 105 (Q): 3.718 ----- ----- -0.371 -0.078 0.256 RESID 106 (T): ----- -0.072 ----- -2.304 0.308 ----- RESID 107 (E): 2.295 -0.181 ----- -0.829 -1.022 0.726 RESID 108 (E): 6.592 0.065 ----- -0.693 0.430 -0.607 RESID 109 (I): 4.998 -0.361 ----- -1.132 -0.051 -0.742 RESID 110 (L): 0.202 0.171 ----- -1.521 -8.815 -0.028 RESID 111 (K): ----- 0.096 ----- -1.934 0.143 ----- RESID 112 (S): 3.018 0.050 ----- -2.512 0.975 0.018 RESID 113 (N): 1.209 -0.191 ----- 1.288 -2.341 -0.085 RESID 114 (S): -1.478 0.036 ----- -1.379 1.456 -0.757 RESID 115 (Q): -1.562 -0.372 ----- 0.683 -2.325 -0.357 RESID 116 (T): 6.180 -0.732 ----- 0.463 -2.067 0.585 RESID 117 (D): -0.575 0.150 ----- -3.095 -0.387 -1.436 RESID 118 (L): 4.959 0.870 ----- 1.129 0.343 0.283 RESID 119 (E): 4.758 0.290 ----- -0.139 2.642 0.318 RESID 120 (H): 0.350 ----- ----- -2.080 0.111 -0.230 RESID 121 (H): ----- -0.811 ----- -0.689 -1.375 ----- RESID 122 (H): 4.843 -0.630 ----- 2.325 -3.056 0.305 RESID 123 (H): 2.137 0.067 ----- -1.409 -0.022 -0.050 RESID 124 (H): 0.784 -0.530 ----- 1.583 -0.933 0.323 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 99 Average Difference: -0.346 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 114 Average Difference: 0.123 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.619 ppm Count: 121 Average Difference: 0.255 +/- 1.605 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 117 Average Difference: 0.476 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 101 Average Difference: 0.063 +/- 0.663 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 121.034 1.326 RESID 3 (Q): HA 3.888 3.888 4.354 -0.466 RESID 3 (Q): CA 58.742 58.742 56.608 2.134 RESID 3 (Q): CB 28.383 28.383 29.176 -0.793 RESID 3 (Q): H 9.398 9.398 8.277 1.121 RESID 4 (E): N 119.689 119.689 121.154 -1.465 RESID 4 (E): HA 4.674 4.674 4.238 0.436 RESID 4 (E): CA 57.807 57.807 57.884 -0.077 RESID 4 (E): CB 28.700 28.700 29.166 -0.466 RESID 4 (E): H 7.464 7.464 8.779 -1.315 RESID 5 (L): N 114.872 114.872 121.573 -6.701 RESID 5 (L): HA 3.701 3.701 4.104 -0.403 RESID 5 (L): CA 57.738 57.738 58.106 -0.368 RESID 5 (L): CB 40.815 40.815 41.788 -0.973 RESID 5 (L): H 8.206 8.206 8.266 -0.060 RESID 6 (S): N 109.762 109.762 113.903 -4.141 RESID 6 (S): HA 4.092 4.092 4.122 -0.030 RESID 6 (S): CA 60.415 60.415 62.384 -1.969 RESID 6 (S): CB 63.391 63.391 62.713 0.678 RESID 6 (S): H 8.253 8.253 8.292 -0.039 RESID 7 (Q): N 117.498 117.498 121.945 -4.447 RESID 7 (Q): HA 3.955 3.955 4.221 -0.266 RESID 7 (Q): CA 58.425 58.425 58.641 -0.215 RESID 7 (Q): CB 28.739 28.739 28.493 0.246 RESID 7 (Q): H 8.673 8.673 7.832 0.841 RESID 8 (H): HA 3.797 3.797 4.291 -0.494 RESID 8 (H): CA 59.055 59.055 59.606 -0.551 RESID 8 (H): CB 29.109 29.109 30.081 -0.973 RESID 9 (E): N 120.354 120.354 119.318 1.036 RESID 9 (E): HA 3.959 3.959 4.272 -0.313 RESID 9 (E): CA 60.258 60.258 58.949 1.309 RESID 9 (E): CB 29.227 29.227 29.578 -0.351 RESID 9 (E): H 7.690 7.690 8.344 -0.654 RESID 10 (R): N 118.753 118.753 120.235 -1.482 RESID 10 (R): HA 4.099 4.099 4.042 0.057 RESID 10 (R): CA 58.221 58.221 59.684 -1.463 RESID 10 (R): CB 29.095 29.095 30.278 -1.183 RESID 10 (R): H 8.928 8.928 8.216 0.712 RESID 11 (Y): N 121.288 121.288 119.110 2.178 RESID 11 (Y): HA 4.189 4.189 4.228 -0.039 RESID 11 (Y): CA 61.236 61.236 62.239 -1.004 RESID 11 (Y): CB 37.861 37.861 38.322 -0.460 RESID 11 (Y): H 7.562 7.562 8.862 -1.300 RESID 12 (V): N 119.304 119.304 119.790 -0.486 RESID 12 (V): HA 3.083 3.083 3.729 -0.646 RESID 12 (V): CA 66.835 66.835 66.255 0.580 RESID 12 (V): CB 31.099 31.099 31.364 -0.265 RESID 12 (V): H 8.075 8.075 7.489 0.586 RESID 13 (E): N 119.685 119.685 119.933 -0.248 RESID 13 (E): HA 4.155 4.155 4.046 0.109 RESID 13 (E): CA 59.425 59.425 59.280 0.145 RESID 13 (E): CB 29.188 29.188 29.253 -0.065 RESID 13 (E): H 8.278 8.278 7.873 0.405 RESID 14 (Q): N 119.682 119.682 119.950 -0.268 RESID 14 (Q): HA 3.656 3.656 4.004 -0.348 RESID 14 (Q): CA 59.969 59.969 59.069 0.900 RESID 14 (Q): CB 29.673 29.673 28.593 1.080 RESID 14 (Q): H 7.653 7.653 8.242 -0.589 RESID 15 (L): N 121.000 121.000 117.949 3.051 RESID 15 (L): HA 3.921 3.921 4.161 -0.240 RESID 15 (L): CA 58.455 58.455 56.760 1.695 RESID 15 (L): CB 40.760 40.760 41.098 -0.338 RESID 15 (L): H 8.402 8.402 8.558 -0.156 RESID 16 (K): HA 3.696 3.696 3.896 -0.200 RESID 16 (K): CA 60.258 60.258 60.466 -0.208 RESID 16 (K): CB 32.135 32.135 32.323 -0.188 RESID 17 (Q): N 117.558 117.558 118.347 -0.789 RESID 17 (Q): HA 3.887 3.887 4.019 -0.132 RESID 17 (Q): CA 58.442 58.442 58.966 -0.524 RESID 17 (Q): CB 28.045 28.045 28.639 -0.594 RESID 17 (Q): H 7.849 7.849 8.097 -0.248 RESID 18 (A): N 120.288 120.288 122.838 -2.550 RESID 18 (A): HA 3.788 3.788 4.128 -0.340 RESID 18 (A): CA 54.893 54.893 54.857 0.036 RESID 18 (A): CB 17.396 17.396 18.566 -1.169 RESID 18 (A): H 8.504 8.504 8.070 0.434 RESID 19 (L): N 116.974 116.974 118.137 -1.163 RESID 19 (L): HA 3.759 3.759 4.045 -0.286 RESID 19 (L): CA 57.552 57.552 57.060 0.491 RESID 19 (L): CB 40.693 40.693 41.904 -1.210 RESID 19 (L): H 8.143 8.143 8.122 0.021 RESID 20 (K): N 117.776 117.776 120.921 -3.145 RESID 20 (K): HA 3.955 3.955 4.064 -0.109 RESID 20 (K): CA 59.544 59.544 59.828 -0.284 RESID 20 (K): CB 30.486 30.486 32.569 -2.083 RESID 20 (K): H 8.340 8.340 8.162 0.178 RESID 21 (T): N 116.373 116.373 110.813 5.560 RESID 21 (T): HA 4.107 4.107 4.212 -0.105 RESID 21 (T): CA 64.611 64.611 64.232 0.379 RESID 21 (T): CB 68.811 68.811 68.572 0.239 RESID 21 (T): H 7.302 7.302 7.970 -0.668 RESID 22 (R): N 118.647 118.647 120.072 -1.425 RESID 22 (R): HA 4.362 4.362 4.463 -0.101 RESID 22 (R): CA 54.065 54.065 55.655 -1.590 RESID 22 (R): CB 29.528 29.528 30.865 -1.337 RESID 22 (R): H 7.290 7.290 7.686 -0.396 RESID 23 (G): N 108.637 108.637 108.252 0.385 RESID 23 (G): CA 46.112 46.112 45.825 0.287 RESID 23 (G): H 7.881 7.881 7.753 0.128 RESID 24 (V): N 117.390 117.390 117.848 -0.458 RESID 24 (V): HA 4.014 4.014 4.231 -0.217 RESID 24 (V): CA 61.668 61.668 61.319 0.349 RESID 24 (V): CB 32.372 32.372 31.427 0.945 RESID 24 (V): H 7.333 7.333 7.475 -0.142 RESID 25 (K): N 127.322 127.322 116.563 10.759 RESID 25 (K): HA 4.332 4.332 3.954 0.378 RESID 25 (K): CA 55.762 55.762 57.328 -1.566 RESID 25 (K): CB 31.761 31.761 31.559 0.202 RESID 25 (K): H 8.722 8.722 7.881 0.841 RESID 26 (V): N 120.568 120.568 119.975 0.593 RESID 26 (V): HA 4.078 4.078 4.242 -0.164 RESID 26 (V): CA 60.665 60.665 61.396 -0.731 RESID 26 (V): CB 33.647 33.647 33.476 0.171 RESID 26 (V): H 7.119 7.119 8.247 -1.128 RESID 27 (K): N 125.675 125.675 125.365 0.310 RESID 27 (K): HA 4.326 4.326 4.347 -0.021 RESID 27 (K): CA 55.411 55.411 55.331 0.080 RESID 27 (K): CB 31.959 31.959 34.566 -2.607 RESID 27 (K): H 8.570 8.570 8.148 0.422 RESID 28 (Y): HA 4.017 4.017 4.442 -0.425 RESID 28 (Y): CA 56.412 56.412 58.862 -2.450 RESID 28 (Y): CB 40.840 40.840 38.716 2.124 RESID 29 (A): N 120.743 120.743 128.737 -7.994 RESID 29 (A): HA 3.668 3.668 4.138 -0.470 RESID 29 (A): CA 54.678 54.678 54.953 -0.275 RESID 29 (A): CB 18.000 18.000 19.136 -1.136 RESID 29 (A): H 8.323 8.323 8.672 -0.349 RESID 30 (D): N 117.202 117.202 118.630 -1.428 RESID 30 (D): HA 4.281 4.281 4.375 -0.094 RESID 30 (D): CA 56.553 56.553 56.360 0.193 RESID 30 (D): CB 39.807 39.807 39.726 0.081 RESID 30 (D): H 6.872 6.872 8.725 -1.853 RESID 31 (L): N 122.273 122.273 118.914 3.359 RESID 31 (L): HA 3.546 3.546 4.292 -0.746 RESID 31 (L): CA 56.725 56.725 56.639 0.086 RESID 31 (L): CB 40.658 40.658 42.195 -1.537 RESID 31 (L): H 7.433 7.433 7.689 -0.256 RESID 32 (L): N 123.376 123.376 119.264 4.112 RESID 32 (L): HA 3.615 3.615 4.163 -0.548 RESID 32 (L): CA 58.096 58.096 58.171 -0.075 RESID 32 (L): CB 40.542 40.542 42.072 -1.530 RESID 32 (L): H 8.727 8.727 7.860 0.867 RESID 33 (K): N 118.078 118.078 120.757 -2.679 RESID 33 (K): HA 4.213 4.213 4.553 -0.340 RESID 33 (K): CA 59.098 59.098 59.382 -0.284 RESID 33 (K): CB 31.890 31.890 32.112 -0.222 RESID 33 (K): H 7.149 7.149 7.477 -0.328 RESID 34 (F): N 117.398 117.398 120.384 -2.986 RESID 34 (F): CA 56.695 56.695 61.715 -5.020 RESID 34 (F): CB 41.219 41.219 39.050 2.170 RESID 34 (F): H 7.633 7.633 8.500 -0.867 RESID 35 (F): HA 3.793 3.793 4.105 -0.312 RESID 35 (F): CA 61.592 61.592 62.025 -0.433 RESID 35 (F): CB 37.014 37.014 39.426 -2.412 RESID 36 (D): N 120.136 120.136 119.215 0.921 RESID 36 (D): HA 4.096 4.096 4.342 -0.246 RESID 36 (D): CA 56.941 56.941 56.897 0.045 RESID 36 (D): CB 39.104 39.104 40.194 -1.090 RESID 36 (D): H 8.330 8.330 8.852 -0.522 RESID 37 (F): N 121.883 121.883 120.892 0.991 RESID 37 (F): HA 4.258 4.258 4.439 -0.181 RESID 37 (F): CA 59.698 59.698 61.641 -1.943 RESID 37 (F): CB 40.185 40.185 39.700 0.485 RESID 37 (F): H 7.794 7.794 8.353 -0.559 RESID 38 (V): N 118.525 118.525 117.980 0.545 RESID 38 (V): HA 3.039 3.039 3.472 -0.433 RESID 38 (V): CA 66.882 66.882 65.919 0.963 RESID 38 (V): CB 30.688 30.688 30.961 -0.273 RESID 38 (V): H 8.262 8.262 7.768 0.494 RESID 39 (K): HA 3.456 3.456 3.837 -0.381 RESID 39 (K): CA 59.054 59.054 59.376 -0.322 RESID 39 (K): CB 31.696 31.696 31.894 -0.198 RESID 40 (D): HA 4.445 4.445 4.212 0.233 RESID 40 (D): CA 56.985 56.985 56.153 0.832 RESID 40 (D): CB 40.692 40.692 40.816 -0.124 RESID 41 (I): N 120.641 120.641 119.993 0.648 RESID 41 (I): HA 4.025 4.025 3.832 0.193 RESID 41 (I): CA 61.652 61.652 64.468 -2.816 RESID 41 (I): CB 38.064 38.064 38.505 -0.441 RESID 41 (I): H 8.788 8.788 7.902 0.886 RESID 42 (C): N 117.896 117.896 115.242 2.654 RESID 42 (C): CA 56.172 56.172 56.307 -0.135 RESID 42 (C): CB 28.324 28.324 28.725 -0.401 RESID 42 (C): H 7.180 7.180 7.369 -0.189 RESID 43 (P): HA 4.315 4.315 4.065 0.250 RESID 43 (P): CA 65.003 65.003 64.543 0.460 RESID 43 (P): CB 30.715 30.715 31.042 -0.327 RESID 44 (W): N 113.823 113.823 115.279 -1.456 RESID 44 (W): HA 4.305 4.305 4.328 -0.023 RESID 44 (W): CA 55.398 55.398 57.062 -1.664 RESID 44 (W): CB 27.811 27.811 29.091 -1.280 RESID 44 (W): H 6.591 6.591 7.395 -0.804 RESID 45 (F): N 123.100 123.100 116.152 6.948 RESID 45 (F): HA 4.001 4.001 4.994 -0.993 RESID 45 (F): CA 62.809 62.809 54.806 8.003 RESID 45 (F): CB 34.935 34.935 38.253 -3.318 RESID 45 (F): H 7.239 7.239 7.772 -0.533 RESID 46 (P): HA 4.012 4.012 4.318 -0.306 RESID 46 (P): CA 64.531 64.531 63.992 0.539 RESID 46 (P): CB 30.487 30.487 31.788 -1.301 RESID 47 (Q): N 114.502 114.502 117.009 -2.507 RESID 47 (Q): HA 3.937 3.937 4.111 -0.174 RESID 47 (Q): CA 58.404 58.404 58.041 0.363 RESID 47 (Q): CB 28.320 28.320 27.511 0.809 RESID 47 (Q): H 6.518 6.518 8.596 -2.078 RESID 48 (E): N 117.358 117.358 119.292 -1.934 RESID 48 (E): HA 4.038 4.038 4.241 -0.203 RESID 48 (E): CA 58.172 58.172 56.927 1.245 RESID 48 (E): CB 28.954 28.954 30.460 -1.506 RESID 48 (E): H 7.318 7.318 7.752 -0.434 RESID 49 (G): N 105.534 105.534 108.148 -2.614 RESID 49 (G): CA 47.303 47.303 45.254 2.049 RESID 49 (G): H 7.296 7.296 8.274 -0.978 RESID 50 (T): N 114.069 114.069 113.068 1.001 RESID 50 (T): HA 4.234 4.234 4.480 -0.246 RESID 50 (T): CA 61.683 61.683 60.291 1.392 RESID 50 (T): CB 70.718 70.718 70.426 0.292 RESID 50 (T): H 7.597 7.597 7.534 0.063 RESID 51 (I): HA 4.125 4.125 4.117 0.008 RESID 51 (I): CA 59.870 59.870 62.459 -2.589 RESID 51 (I): CB 35.288 35.288 38.721 -3.433 RESID 52 (D): N 121.791 121.791 126.198 -4.407 RESID 52 (D): HA 4.623 4.623 4.769 -0.146 RESID 52 (D): CA 51.732 51.732 52.604 -0.872 RESID 52 (D): CB 42.461 42.461 44.285 -1.824 RESID 52 (D): H 7.168 7.168 8.095 -0.927 RESID 53 (I): N 119.537 119.537 119.046 0.491 RESID 53 (I): HA 4.135 4.135 4.412 -0.277 RESID 53 (I): CA 61.796 61.796 61.964 -0.168 RESID 53 (I): CB 37.815 37.815 39.380 -1.565 RESID 53 (I): H 8.336 8.336 8.311 0.025 RESID 54 (K): N 123.592 123.592 122.223 1.369 RESID 54 (K): HA 4.105 4.105 4.129 -0.024 RESID 54 (K): CA 59.972 59.972 59.203 0.769 RESID 54 (K): CB 31.748 31.748 31.973 -0.225 RESID 54 (K): H 8.104 8.104 7.936 0.168 RESID 55 (R): N 120.511 120.511 119.231 1.280 RESID 55 (R): HA 4.301 4.301 4.191 0.110 RESID 55 (R): CA 59.903 59.903 59.657 0.246 RESID 55 (R): CB 30.056 30.056 30.221 -0.165 RESID 55 (R): H 9.196 9.196 9.135 0.061 RESID 56 (W): N 120.681 120.681 121.741 -1.060 RESID 56 (W): HA 4.703 4.703 4.770 -0.067 RESID 56 (W): CA 59.406 59.406 60.726 -1.320 RESID 56 (W): CB 30.014 30.014 29.375 0.639 RESID 56 (W): H 8.899 8.899 8.040 0.859 RESID 57 (R): N 122.115 122.115 119.528 2.587 RESID 57 (R): HA 4.407 4.407 4.234 0.173 RESID 57 (R): CA 60.027 60.027 58.629 1.398 RESID 57 (R): CB 29.786 29.786 29.720 0.066 RESID 57 (R): H 9.210 9.210 8.453 0.757 RESID 58 (R): N 120.918 120.918 120.112 0.806 RESID 58 (R): CA 59.845 59.845 59.553 0.291 RESID 58 (R): CB 29.729 29.729 30.091 -0.362 RESID 58 (R): H 7.640 7.640 7.795 -0.155 RESID 59 (V): HA 3.764 3.764 3.788 -0.024 RESID 59 (V): CA 66.000 66.000 65.318 0.682 RESID 59 (V): CB 30.832 30.832 31.578 -0.746 RESID 59 (V): H 7.916 7.916 7.861 0.055 RESID 60 (G): N 106.856 106.856 107.353 -0.497 RESID 60 (G): CA 46.081 46.081 47.064 -0.983 RESID 60 (G): H 7.623 7.623 8.311 -0.688 RESID 61 (D): N 123.308 123.308 122.895 0.413 RESID 61 (D): HA 4.225 4.225 4.735 -0.510 RESID 61 (D): CA 56.800 56.800 57.115 -0.315 RESID 61 (D): CB 39.484 39.484 40.922 -1.438 RESID 61 (D): H 8.203 8.203 8.137 0.066 RESID 62 (C): N 120.841 120.841 118.593 2.248 RESID 62 (C): HA 4.238 4.238 4.122 0.116 RESID 62 (C): CA 62.950 62.950 64.302 -1.352 RESID 62 (C): CB 26.503 26.503 27.053 -0.550 RESID 62 (C): H 7.795 7.795 7.747 0.048 RESID 63 (F): N 119.763 119.763 120.423 -0.660 RESID 63 (F): HA 4.278 4.278 4.332 -0.054 RESID 63 (F): CA 58.657 58.657 61.707 -3.050 RESID 63 (F): CB 36.990 36.990 39.414 -2.425 RESID 63 (F): H 8.647 8.647 8.186 0.461 RESID 64 (Q): N 118.578 118.578 119.477 -0.899 RESID 64 (Q): HA 4.308 4.308 4.049 0.259 RESID 64 (Q): CA 59.333 59.333 58.812 0.520 RESID 64 (Q): CB 28.579 28.579 28.169 0.410 RESID 64 (Q): H 8.261 8.261 8.413 -0.152 RESID 65 (D): N 119.534 119.534 121.482 -1.948 RESID 65 (D): HA 4.484 4.484 4.316 0.168 RESID 65 (D): CA 57.329 57.329 57.010 0.319 RESID 65 (D): CB 39.671 39.671 40.948 -1.277 RESID 65 (D): H 8.338 8.338 8.459 -0.121 RESID 66 (Y): N 123.600 123.600 122.119 1.481 RESID 66 (Y): HA 4.502 4.502 3.999 0.503 RESID 66 (Y): CA 61.231 61.231 61.924 -0.693 RESID 66 (Y): CB 38.433 38.433 38.215 0.218 RESID 66 (Y): H 7.804 7.804 8.364 -0.559 RESID 67 (Y): N 122.825 122.825 118.612 4.213 RESID 67 (Y): HA 3.997 3.997 3.602 0.395 RESID 67 (Y): CA 61.903 61.903 60.963 0.940 RESID 67 (Y): CB 38.946 38.946 38.189 0.757 RESID 67 (Y): H 9.100 9.100 8.305 0.795 RESID 68 (N): N 118.826 118.826 116.802 2.024 RESID 68 (N): HA 4.283 4.283 4.145 0.138 RESID 68 (N): CA 55.432 55.432 55.521 -0.089 RESID 68 (N): CB 37.876 37.876 38.328 -0.452 RESID 68 (N): H 8.853 8.853 8.274 0.579 RESID 69 (T): N 114.242 114.242 113.121 1.121 RESID 69 (T): HA 3.837 3.837 3.759 0.078 RESID 69 (T): CA 65.328 65.328 65.453 -0.125 RESID 69 (T): CB 69.249 69.249 68.538 0.711 RESID 69 (T): H 7.847 7.847 7.780 0.067 RESID 70 (F): N 117.970 117.970 117.799 0.171 RESID 70 (F): HA 4.564 4.564 4.618 -0.054 RESID 70 (F): CA 58.242 58.242 57.943 0.299 RESID 70 (F): CB 41.074 41.074 39.646 1.428 RESID 70 (F): H 8.489 8.489 7.214 1.275 RESID 71 (G): N 109.516 109.516 105.713 3.803 RESID 71 (G): CA 45.032 45.032 44.552 0.480 RESID 71 (G): H 7.968 7.968 7.993 -0.025 RESID 72 (P): HA 4.711 4.711 4.438 0.273 RESID 72 (P): CA 63.297 63.297 62.528 0.769 RESID 72 (P): CB 31.744 31.744 32.231 -0.487 RESID 73 (E): N 117.720 117.720 124.108 -6.388 RESID 73 (E): HA 3.899 3.899 4.176 -0.277 RESID 73 (E): CA 58.736 58.736 58.805 -0.069 RESID 73 (E): CB 28.863 28.863 30.158 -1.295 RESID 73 (E): H 8.586 8.586 8.875 -0.289 RESID 74 (K): N 116.974 116.974 118.088 -1.114 RESID 74 (K): HA 4.389 4.389 4.486 -0.097 RESID 74 (K): CA 55.185 55.185 56.548 -1.363 RESID 74 (K): CB 34.087 34.087 33.626 0.461 RESID 74 (K): H 7.505 7.505 8.197 -0.692 RESID 75 (V): N 117.309 117.309 120.956 -3.647 RESID 75 (V): HA 4.313 4.313 4.454 -0.141 RESID 75 (V): CA 62.045 62.045 60.096 1.949 RESID 75 (V): CB 31.984 31.984 32.882 -0.898 RESID 75 (V): H 7.402 7.402 7.790 -0.388 RESID 76 (P): HA 4.562 4.562 4.651 -0.089 RESID 76 (P): CA 61.687 61.687 62.967 -1.280 RESID 76 (P): CB 31.731 31.731 32.719 -0.988 RESID 77 (V): N 120.870 120.870 123.073 -2.203 RESID 77 (V): HA 3.828 3.828 4.205 -0.377 RESID 77 (V): CA 65.838 65.838 64.120 1.718 RESID 77 (V): CB 31.387 31.387 32.207 -0.820 RESID 77 (V): H 8.473 8.473 8.757 -0.284 RESID 78 (I): HA 3.852 3.852 3.876 -0.024 RESID 78 (I): CA 61.125 61.125 64.141 -3.016 RESID 78 (I): CB 37.135 37.135 37.037 0.098 RESID 78 (I): H 8.388 8.388 8.184 0.204 RESID 79 (A): N 123.960 123.960 123.628 0.332 RESID 79 (A): HA 3.890 3.890 4.045 -0.155 RESID 79 (A): CA 54.889 54.889 54.512 0.377 RESID 79 (A): CB 17.623 17.623 18.087 -0.464 RESID 79 (A): H 7.953 7.953 7.581 0.372 RESID 80 (F): N 114.330 114.330 114.150 0.180 RESID 80 (F): HA 4.431 4.431 4.426 0.005 RESID 80 (F): CA 61.312 61.312 59.414 1.898 RESID 80 (F): CB 37.656 37.656 39.148 -1.492 RESID 80 (F): H 7.499 7.499 7.846 -0.347 RESID 81 (S): N 115.971 115.971 113.956 2.015 RESID 81 (S): HA 4.206 4.206 4.366 -0.160 RESID 81 (S): CA 58.432 58.432 58.966 -0.534 RESID 81 (S): CB 63.575 63.575 63.918 -0.343 RESID 81 (S): H 8.225 8.225 7.656 0.569 RESID 82 (Y): N 121.997 121.997 123.337 -1.340 RESID 82 (Y): HA 4.447 4.447 4.272 0.175 RESID 82 (Y): CA 55.885 55.885 60.385 -4.500 RESID 82 (Y): CB 37.838 37.838 38.706 -0.868 RESID 82 (Y): H 8.378 8.378 7.415 0.963 RESID 83 (W): N 120.268 120.268 118.806 1.462 RESID 83 (W): CA 57.393 57.393 59.357 -1.964 RESID 83 (W): CB 28.894 28.894 28.546 0.348 RESID 83 (W): H 8.546 8.546 9.588 -1.042 RESID 84 (N): HA 4.220 4.220 4.019 0.201 RESID 84 (N): CA 56.629 56.629 55.894 0.735 RESID 84 (N): CB 39.065 39.065 37.607 1.458 RESID 85 (L): HA 4.046 4.046 4.111 -0.065 RESID 85 (L): CA 58.142 58.142 57.220 0.922 RESID 85 (L): CB 41.692 41.692 41.877 -0.185 RESID 86 (I): N 117.000 117.000 119.751 -2.751 RESID 86 (I): HA 3.446 3.446 3.485 -0.039 RESID 86 (I): CA 61.283 61.283 63.622 -2.339 RESID 86 (I): CB 34.412 34.412 35.947 -1.535 RESID 86 (I): H 7.882 7.882 7.523 0.359 RESID 87 (K): HA 3.226 3.226 4.067 -0.841 RESID 87 (K): CA 59.996 59.996 59.351 0.645 RESID 87 (K): CB 31.050 31.050 32.375 -1.325 RESID 88 (E): N 116.404 116.404 117.964 -1.560 RESID 88 (E): HA 3.847 3.847 4.431 -0.584 RESID 88 (E): CA 58.911 58.911 58.416 0.495 RESID 88 (E): CB 28.969 28.969 29.087 -0.118 RESID 88 (E): H 7.689 7.689 7.972 -0.283 RESID 89 (L): N 118.193 118.193 121.450 -3.257 RESID 89 (L): HA 3.889 3.889 4.139 -0.250 RESID 89 (L): CA 57.963 57.963 57.097 0.866 RESID 89 (L): CB 41.300 41.300 42.059 -0.759 RESID 89 (L): H 7.415 7.415 7.676 -0.261 RESID 90 (I): N 115.471 115.471 120.039 -4.568 RESID 90 (I): HA 3.418 3.418 3.702 -0.284 RESID 90 (I): CA 64.908 64.908 64.106 0.802 RESID 90 (I): CB 37.594 37.594 37.706 -0.112 RESID 90 (I): H 7.718 7.718 7.670 0.048 RESID 91 (D): HA 3.720 3.720 4.498 -0.778 RESID 91 (D): CA 57.664 57.664 57.060 0.604 RESID 91 (D): CB 40.532 40.532 40.073 0.459 RESID 92 (K): N 119.253 119.253 118.813 0.440 RESID 92 (K): CA 58.897 58.897 56.699 2.199 RESID 92 (K): CB 31.988 31.988 31.904 0.084 RESID 92 (K): H 7.869 7.869 7.636 0.233 RESID 93 (K): HA 4.531 4.531 4.007 0.524 RESID 93 (K): CA 55.258 55.258 58.700 -3.442 RESID 93 (K): CB 32.169 32.169 32.089 0.080 RESID 94 (E): N 116.729 116.729 120.658 -3.929 RESID 94 (E): HA 4.133 4.133 4.107 0.026 RESID 94 (E): CA 59.319 59.319 58.972 0.347 RESID 94 (E): CB 27.375 27.375 29.259 -1.884 RESID 94 (E): H 8.393 8.393 8.108 0.285 RESID 95 (V): N 121.696 121.696 117.613 4.083 RESID 95 (V): HA 4.482 4.482 3.839 0.643 RESID 95 (V): CA 66.721 66.721 63.594 3.127 RESID 95 (V): CB 33.894 33.894 32.471 1.423 RESID 95 (V): H 7.923 7.923 7.600 0.323 RESID 97 (P): HA 4.358 4.358 4.595 -0.237 RESID 97 (P): CA 62.607 62.607 62.462 0.145 RESID 97 (P): CB 31.874 31.874 33.136 -1.262 RESID 98 (Q): N 117.731 117.731 119.953 -2.222 RESID 98 (Q): HA 3.925 3.925 3.999 -0.074 RESID 98 (Q): CA 58.608 58.608 59.023 -0.415 RESID 98 (Q): CB 28.521 28.521 28.222 0.299 RESID 98 (Q): H 8.359 8.359 8.474 -0.115 RESID 99 (V): N 121.326 121.326 119.114 2.212 RESID 99 (V): HA 3.420 3.420 3.726 -0.306 RESID 99 (V): CA 66.404 66.404 65.609 0.795 RESID 99 (V): CB 31.619 31.619 31.240 0.379 RESID 99 (V): H 7.901 7.901 8.138 -0.237 RESID 100 (M): N 120.447 120.447 117.459 2.988 RESID 100 (M): HA 3.812 3.812 4.402 -0.590 RESID 100 (M): CA 59.297 59.297 56.366 2.931 RESID 100 (M): CB 32.099 32.099 31.863 0.236 RESID 100 (M): H 7.509 7.509 7.905 -0.396 RESID 101 (A): N 119.458 119.458 122.404 -2.946 RESID 101 (A): HA 4.210 4.210 4.227 -0.017 RESID 101 (A): CA 54.752 54.752 54.629 0.123 RESID 101 (A): CB 17.521 17.521 18.423 -0.902 RESID 101 (A): H 7.889 7.889 7.708 0.181 RESID 102 (A): N 119.627 119.627 120.300 -0.673 RESID 102 (A): HA 3.993 3.993 4.207 -0.214 RESID 102 (A): CA 54.888 54.888 54.640 0.248 RESID 102 (A): CB 17.344 17.344 18.738 -1.394 RESID 102 (A): H 7.563 7.563 8.467 -0.904 RESID 103 (V): N 122.690 122.690 113.472 9.218 RESID 103 (V): HA 4.073 4.073 4.499 -0.426 RESID 103 (V): CA 61.685 61.685 61.523 0.162 RESID 103 (V): CB 33.222 33.222 31.352 1.870 RESID 103 (V): H 8.828 8.828 7.169 1.659 RESID 104 (A): N 128.041 128.041 123.426 4.615 RESID 104 (A): HA 4.269 4.269 4.188 0.081 RESID 104 (A): CA 52.141 52.141 54.665 -2.524 RESID 104 (A): CB 18.940 18.940 18.482 0.458 RESID 104 (A): H 8.367 8.367 7.401 0.966 RESID 105 (Q): N 120.265 120.265 116.034 4.231 RESID 105 (Q): CA 56.931 56.931 57.335 -0.404 RESID 105 (Q): CB 29.020 29.020 29.510 -0.490 RESID 105 (Q): H 8.356 8.356 8.062 0.294 RESID 106 (T): HA 4.320 4.320 4.060 0.260 RESID 106 (T): CA 61.346 61.346 64.425 -3.079 RESID 106 (T): CB 69.293 69.293 69.316 -0.023 RESID 107 (E): N 122.706 122.706 118.234 4.472 RESID 107 (E): HA 4.182 4.182 4.401 -0.219 RESID 107 (E): CA 56.576 56.576 56.972 -0.396 RESID 107 (E): CB 29.936 29.936 32.206 -2.271 RESID 107 (E): H 8.404 8.404 7.735 0.669 RESID 108 (E): N 122.034 122.034 117.590 4.444 RESID 108 (E): HA 4.161 4.161 4.057 0.104 RESID 108 (E): CA 56.649 56.649 57.140 -0.491 RESID 108 (E): CB 29.676 29.676 29.742 -0.066 RESID 108 (E): H 7.341 7.341 8.383 -1.042 RESID 109 (I): N 122.151 122.151 115.417 6.734 RESID 109 (I): HA 4.047 4.047 4.187 -0.140 RESID 109 (I): CA 61.565 61.565 62.564 -0.999 RESID 109 (I): CB 38.104 38.104 38.276 -0.172 RESID 109 (I): H 8.058 8.058 8.436 -0.378 RESID 110 (L): N 122.427 122.427 122.119 0.308 RESID 110 (L): HA 4.276 4.276 4.199 0.077 RESID 110 (L): CA 55.151 55.151 56.473 -1.322 RESID 110 (L): CB 32.255 32.255 41.071 -8.816 RESID 110 (L): H 8.194 8.194 7.698 0.496 RESID 111 (K): HA 4.247 4.247 3.889 0.358 RESID 111 (K): CA 56.137 56.137 58.294 -2.157 RESID 111 (K): CB 32.569 32.569 32.209 0.360 RESID 112 (S): N 116.453 116.453 112.949 3.504 RESID 112 (S): HA 4.175 4.175 4.038 0.137 RESID 112 (S): CA 58.311 58.311 61.393 -3.082 RESID 112 (S): CB 63.441 63.441 61.875 1.566 RESID 112 (S): H 8.204 8.204 7.920 0.284 RESID 113 (N): N 119.747 119.747 122.137 -2.390 RESID 113 (N): HA 4.644 4.644 4.877 -0.233 RESID 113 (N): CA 53.645 53.645 53.469 0.176 RESID 113 (N): CB 38.646 38.646 39.466 -0.820 RESID 113 (N): H 7.944 7.944 8.506 -0.562 RESID 114 (S): N 115.433 115.433 116.364 -0.931 RESID 114 (S): HA 4.336 4.336 4.690 -0.354 RESID 114 (S): CA 58.711 58.711 58.009 0.702 RESID 114 (S): CB 63.308 63.308 62.988 0.320 RESID 114 (S): H 7.962 7.962 8.124 -0.162 RESID 115 (Q): N 121.682 121.682 115.906 5.776 RESID 115 (Q): HA 4.274 4.274 3.873 0.401 RESID 115 (Q): CA 56.193 56.193 58.379 -2.186 RESID 115 (Q): CB 28.807 28.807 27.812 0.995 RESID 115 (Q): H 8.207 8.207 8.791 -0.584 RESID 116 (T): N 114.715 114.715 108.686 6.029 RESID 116 (T): HA 4.225 4.225 4.534 -0.309 RESID 116 (T): CA 62.109 62.109 60.603 1.506 RESID 116 (T): CB 69.336 69.336 71.567 -2.231 RESID 116 (T): H 8.062 8.062 7.514 0.548 RESID 117 (D): N 122.602 122.602 121.415 1.187 RESID 117 (D): HA 4.568 4.568 4.204 0.364 RESID 117 (D): CA 54.204 54.204 56.116 -1.912 RESID 117 (D): CB 40.665 40.665 40.278 0.387 RESID 117 (D): H 8.065 8.065 8.685 -0.620 RESID 118 (L): N 122.140 122.140 119.349 2.791 RESID 118 (L): HA 4.155 4.155 3.841 0.314 RESID 118 (L): CA 55.423 55.423 55.486 -0.063 RESID 118 (L): CB 41.873 41.873 41.736 0.137 RESID 118 (L): H 8.085 8.085 7.697 0.388 RESID 119 (E): N 119.672 119.672 115.560 4.112 RESID 119 (E): HA 4.068 4.068 3.676 0.392 RESID 119 (E): CA 56.565 56.565 58.437 -1.872 RESID 119 (E): CB 29.572 29.572 27.990 1.582 RESID 119 (E): H 8.143 8.143 7.678 0.465 RESID 120 (H): N 118.301 118.301 116.482 1.819 RESID 120 (H): CA 55.883 55.883 54.041 1.842 RESID 120 (H): CB 29.270 29.270 31.205 -1.935 RESID 120 (H): H 8.107 8.107 7.750 0.357 RESID 121 (H): HA 4.008 4.008 4.578 -0.570 RESID 121 (H): CA 55.166 55.166 56.402 -1.236 RESID 121 (H): CB 28.759 28.759 28.233 0.526 RESID 122 (H): N 122.407 122.407 119.093 3.314 RESID 122 (H): HA 4.218 4.218 4.669 -0.451 RESID 122 (H): CA 56.081 56.081 53.520 2.561 RESID 122 (H): CB 29.371 29.371 32.731 -3.361 RESID 122 (H): H 8.489 8.489 8.498 -0.009 RESID 123 (H): N 122.868 122.868 119.628 3.240 RESID 123 (H): HA 4.387 4.387 4.304 0.083 RESID 123 (H): CA 56.310 56.310 56.170 0.140 RESID 123 (H): CB 29.502 29.502 29.812 -0.310 RESID 123 (H): H 8.596 8.596 8.535 0.061 RESID 124 (H): N 123.734 123.734 125.685 -1.951 RESID 124 (H): HA 4.557 4.557 4.879 -0.322 RESID 124 (H): CA 55.385 55.385 54.435 0.950 RESID 124 (H): CB 29.358 29.358 28.109 1.249 RESID 124 (H): H 8.255 8.255 8.207 0.048 N HA C CA CB H RESID 4 (E): -1.465 0.436 ----- -0.077 -0.466 -1.315 RESID 5 (L): -6.701 -0.403 ----- -0.368 -0.973 -0.060 RESID 6 (S): -4.141 -0.030 ----- -1.969 0.678 -0.039 RESID 7 (Q): -4.447 -0.266 ----- -0.215 0.246 0.841 RESID 8 (H): ----- -0.494 ----- -0.551 -0.973 ----- RESID 9 (E): 1.036 -0.313 ----- 1.309 -0.351 -0.654 RESID 10 (R): -1.482 0.057 ----- -1.463 -1.183 0.712 RESID 11 (Y): 2.178 -0.039 ----- -1.004 -0.460 -1.300 RESID 12 (V): -0.486 -0.646 ----- 0.580 -0.265 0.586 RESID 13 (E): -0.248 0.109 ----- 0.145 -0.065 0.405 RESID 14 (Q): -0.268 -0.348 ----- 0.900 1.080 -0.589 RESID 15 (L): 3.051 -0.240 ----- 1.695 -0.338 -0.156 RESID 16 (K): ----- -0.200 ----- -0.208 -0.188 ----- RESID 17 (Q): -0.789 -0.132 ----- -0.524 -0.594 -0.248 RESID 18 (A): -2.550 -0.340 ----- 0.036 -1.169 0.434 RESID 19 (L): -1.163 -0.286 ----- 0.491 -1.210 0.021 RESID 20 (K): -3.145 -0.109 ----- -0.284 -2.083 0.178 RESID 21 (T): 5.560 -0.105 ----- 0.379 0.239 -0.668 RESID 22 (R): -1.425 -0.101 ----- -1.590 -1.337 -0.396 RESID 23 (G): 0.385 ----- ----- 0.287 ----- 0.128 RESID 24 (V): -0.458 -0.217 ----- 0.349 0.945 -0.142 RESID 25 (K): 10.759 0.378 ----- -1.566 0.202 0.841 RESID 26 (V): 0.593 -0.164 ----- -0.731 0.171 -1.128 RESID 27 (K): 0.310 -0.021 ----- 0.080 -2.607 0.422 RESID 28 (Y): ----- -0.425 ----- -2.450 2.124 ----- RESID 29 (A): -7.994 -0.470 ----- -0.275 -1.136 -0.349 RESID 30 (D): -1.428 -0.094 ----- 0.193 0.081 -1.853 RESID 31 (L): 3.359 -0.746 ----- 0.086 -1.537 -0.256 RESID 32 (L): 4.112 -0.548 ----- -0.075 -1.530 0.867 RESID 33 (K): -2.679 -0.340 ----- -0.284 -0.222 -0.328 RESID 34 (F): -2.986 ----- ----- -5.020 2.170 -0.867 RESID 35 (F): ----- -0.312 ----- -0.433 -2.412 ----- RESID 36 (D): 0.921 -0.246 ----- 0.045 -1.090 -0.522 RESID 37 (F): 0.991 -0.181 ----- -1.943 0.485 -0.559 RESID 38 (V): 0.545 -0.433 ----- 0.963 -0.273 0.494 RESID 39 (K): ----- -0.381 ----- -0.322 -0.198 ----- RESID 40 (D): ----- 0.233 ----- 0.832 -0.124 ----- RESID 41 (I): 0.648 0.193 ----- -2.816 -0.441 0.886 RESID 42 (C): 2.654 ----- ----- -0.135 -0.401 -0.189 RESID 43 (P): ----- 0.250 ----- 0.460 -0.327 ----- RESID 44 (W): -1.456 -0.023 ----- -1.664 -1.280 -0.804 RESID 45 (F): 6.948 -0.993 ----- 8.003 -3.318 -0.533 RESID 46 (P): ----- -0.306 ----- 0.539 -1.301 ----- RESID 47 (Q): -2.507 -0.174 ----- 0.363 0.809 -2.078 RESID 48 (E): -1.934 -0.203 ----- 1.245 -1.506 -0.434 RESID 49 (G): -2.614 ----- ----- 2.049 ----- -0.978 RESID 50 (T): 1.001 -0.246 ----- 1.392 0.292 0.063 RESID 51 (I): ----- 0.008 ----- -2.589 -3.433 ----- RESID 52 (D): -4.407 -0.146 ----- -0.872 -1.824 -0.927 RESID 53 (I): 0.491 -0.277 ----- -0.168 -1.565 0.025 RESID 54 (K): 1.369 -0.024 ----- 0.769 -0.225 0.168 RESID 55 (R): 1.280 0.110 ----- 0.246 -0.165 0.061 RESID 56 (W): -1.060 -0.067 ----- -1.320 0.639 0.859 RESID 57 (R): 2.587 0.173 ----- 1.398 0.066 0.757 RESID 58 (R): 0.806 ----- ----- 0.291 -0.362 -0.155 RESID 59 (V): ----- -0.024 ----- 0.682 -0.746 0.055 RESID 60 (G): -0.497 ----- ----- -0.983 ----- -0.688 RESID 61 (D): 0.413 -0.510 ----- -0.315 -1.438 0.066 RESID 62 (C): 2.248 0.116 ----- -1.352 -0.550 0.048 RESID 63 (F): -0.660 -0.054 ----- -3.050 -2.425 0.461 RESID 64 (Q): -0.899 0.259 ----- 0.520 0.410 -0.152 RESID 65 (D): -1.948 0.168 ----- 0.319 -1.277 -0.121 RESID 66 (Y): 1.481 0.503 ----- -0.693 0.218 -0.559 RESID 67 (Y): 4.213 0.395 ----- 0.940 0.757 0.795 RESID 68 (N): 2.024 0.138 ----- -0.089 -0.452 0.579 RESID 69 (T): 1.121 0.078 ----- -0.125 0.711 0.067 RESID 70 (F): 0.171 -0.054 ----- 0.299 1.428 1.275 RESID 71 (G): 3.803 ----- ----- 0.480 ----- -0.025 RESID 72 (P): ----- 0.273 ----- 0.769 -0.487 ----- RESID 73 (E): -6.388 -0.277 ----- -0.069 -1.295 -0.289 RESID 74 (K): -1.114 -0.097 ----- -1.363 0.461 -0.692 RESID 75 (V): -3.647 -0.141 ----- 1.949 -0.898 -0.388 RESID 76 (P): ----- -0.089 ----- -1.280 -0.988 ----- RESID 77 (V): -2.203 -0.377 ----- 1.718 -0.820 -0.284 RESID 78 (I): ----- -0.024 ----- -3.016 0.098 0.204 RESID 79 (A): 0.332 -0.155 ----- 0.377 -0.464 0.372 RESID 80 (F): 0.180 0.005 ----- 1.898 -1.492 -0.347 RESID 81 (S): 2.015 -0.160 ----- -0.534 -0.343 0.569 RESID 82 (Y): -1.340 0.175 ----- -4.500 -0.868 0.963 RESID 83 (W): 1.462 ----- ----- -1.964 0.348 -1.042 RESID 84 (N): ----- 0.201 ----- 0.735 1.458 ----- RESID 85 (L): ----- -0.065 ----- 0.922 -0.185 ----- RESID 86 (I): -2.751 -0.039 ----- -2.339 -1.535 0.359 RESID 87 (K): ----- -0.841 ----- 0.645 -1.325 ----- RESID 88 (E): -1.560 -0.584 ----- 0.495 -0.118 -0.283 RESID 89 (L): -3.257 -0.250 ----- 0.866 -0.759 -0.261 RESID 90 (I): -4.568 -0.284 ----- 0.802 -0.112 0.048 RESID 91 (D): ----- -0.778 ----- 0.604 0.459 ----- RESID 92 (K): 0.440 ----- ----- 2.199 0.084 0.233 RESID 93 (K): ----- 0.524 ----- -3.442 0.080 ----- RESID 94 (E): -3.929 0.026 ----- 0.347 -1.884 0.285 RESID 95 (V): 4.083 0.643 ----- 3.127 1.423 0.323 RESID 97 (P): ----- -0.237 ----- 0.145 -1.262 ----- RESID 98 (Q): -2.222 -0.074 ----- -0.415 0.299 -0.115 RESID 99 (V): 2.212 -0.306 ----- 0.795 0.379 -0.237 RESID 100 (M): 2.988 -0.590 ----- 2.931 0.236 -0.396 RESID 101 (A): -2.946 -0.017 ----- 0.123 -0.902 0.181 RESID 102 (A): -0.673 -0.214 ----- 0.248 -1.394 -0.904 RESID 103 (V): 9.218 -0.426 ----- 0.162 1.870 1.659 RESID 104 (A): 4.615 0.081 ----- -2.524 0.458 0.966 RESID 105 (Q): 4.231 ----- ----- -0.404 -0.490 0.294 RESID 106 (T): ----- 0.260 ----- -3.079 -0.023 ----- RESID 107 (E): 4.472 -0.219 ----- -0.396 -2.271 0.669 RESID 108 (E): 4.444 0.104 ----- -0.491 -0.066 -1.042 RESID 109 (I): 6.734 -0.140 ----- -0.999 -0.172 -0.378 RESID 110 (L): 0.308 0.077 ----- -1.322 -8.816 0.496 RESID 111 (K): ----- 0.358 ----- -2.157 0.360 ----- RESID 112 (S): 3.504 0.137 ----- -3.082 1.566 0.284 RESID 113 (N): -2.390 -0.233 ----- 0.176 -0.820 -0.562 RESID 114 (S): -0.931 -0.354 ----- 0.702 0.320 -0.162 RESID 115 (Q): 5.776 0.401 ----- -2.186 0.995 -0.584 RESID 116 (T): 6.029 -0.309 ----- 1.506 -2.231 0.548 RESID 117 (D): 1.187 0.364 ----- -1.912 0.387 -0.620 RESID 118 (L): 2.791 0.314 ----- -0.063 0.137 0.388 RESID 119 (E): 4.112 0.392 ----- -1.872 1.582 0.465 RESID 120 (H): 1.819 ----- ----- 1.842 -1.935 0.357 RESID 121 (H): ----- -0.570 ----- -1.236 0.526 ----- RESID 122 (H): 3.314 -0.451 ----- 2.561 -3.361 -0.009 RESID 123 (H): 3.240 0.083 ----- 0.140 -0.310 0.061 RESID 124 (H): -1.951 -0.322 ----- 0.950 1.249 0.048 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 99 Average Difference: -0.446 +/- 3.264 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 114 Average Difference: 0.111 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 121 Average Difference: 0.148 +/- 1.639 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 117 Average Difference: 0.476 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 101 Average Difference: 0.046 +/- 0.647 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.260 2.100 RESID 3 (Q): HA 3.888 3.888 4.432 -0.544 RESID 3 (Q): CA 58.742 58.742 56.817 1.925 RESID 3 (Q): CB 28.383 28.383 28.957 -0.574 RESID 3 (Q): H 9.398 9.398 8.424 0.974 RESID 4 (E): N 119.689 119.689 119.935 -0.246 RESID 4 (E): HA 4.674 4.674 4.196 0.478 RESID 4 (E): CA 57.807 57.807 58.002 -0.195 RESID 4 (E): CB 28.700 28.700 29.164 -0.464 RESID 4 (E): H 7.464 7.464 8.854 -1.390 RESID 5 (L): N 114.872 114.872 121.664 -6.792 RESID 5 (L): HA 3.701 3.701 4.201 -0.500 RESID 5 (L): CA 57.738 57.738 57.890 -0.152 RESID 5 (L): CB 40.815 40.815 41.999 -1.184 RESID 5 (L): H 8.206 8.206 7.717 0.489 RESID 6 (S): N 109.762 109.762 113.649 -3.887 RESID 6 (S): HA 4.092 4.092 4.114 -0.022 RESID 6 (S): CA 60.415 60.415 61.853 -1.438 RESID 6 (S): CB 63.391 63.391 62.508 0.883 RESID 6 (S): H 8.253 8.253 7.903 0.350 RESID 7 (Q): N 117.498 117.498 122.376 -4.878 RESID 7 (Q): HA 3.955 3.955 4.185 -0.230 RESID 7 (Q): CA 58.425 58.425 58.055 0.370 RESID 7 (Q): CB 28.739 28.739 28.302 0.437 RESID 7 (Q): H 8.673 8.673 7.986 0.687 RESID 8 (H): HA 3.797 3.797 4.401 -0.604 RESID 8 (H): CA 59.055 59.055 59.767 -0.712 RESID 8 (H): CB 29.109 29.109 30.178 -1.069 RESID 9 (E): N 120.354 120.354 119.907 0.447 RESID 9 (E): HA 3.959 3.959 4.428 -0.469 RESID 9 (E): CA 60.258 60.258 58.701 1.557 RESID 9 (E): CB 29.227 29.227 29.407 -0.180 RESID 9 (E): H 7.690 7.690 8.516 -0.826 RESID 10 (R): N 118.753 118.753 120.421 -1.668 RESID 10 (R): HA 4.099 4.099 4.040 0.059 RESID 10 (R): CA 58.221 58.221 59.573 -1.352 RESID 10 (R): CB 29.095 29.095 30.116 -1.021 RESID 10 (R): H 8.928 8.928 8.102 0.826 RESID 11 (Y): N 121.288 121.288 119.597 1.691 RESID 11 (Y): HA 4.189 4.189 4.236 -0.047 RESID 11 (Y): CA 61.236 61.236 62.162 -0.926 RESID 11 (Y): CB 37.861 37.861 38.329 -0.468 RESID 11 (Y): H 7.562 7.562 8.501 -0.939 RESID 12 (V): N 119.304 119.304 119.419 -0.115 RESID 12 (V): HA 3.083 3.083 3.673 -0.590 RESID 12 (V): CA 66.835 66.835 66.386 0.449 RESID 12 (V): CB 31.099 31.099 31.284 -0.185 RESID 12 (V): H 8.075 8.075 7.732 0.343 RESID 13 (E): N 119.685 119.685 120.378 -0.693 RESID 13 (E): HA 4.155 4.155 4.039 0.116 RESID 13 (E): CA 59.425 59.425 59.664 -0.239 RESID 13 (E): CB 29.188 29.188 29.355 -0.167 RESID 13 (E): H 8.278 8.278 8.250 0.028 RESID 14 (Q): N 119.682 119.682 120.071 -0.389 RESID 14 (Q): HA 3.656 3.656 4.072 -0.416 RESID 14 (Q): CA 59.969 59.969 58.733 1.236 RESID 14 (Q): CB 29.673 29.673 28.289 1.384 RESID 14 (Q): H 7.653 7.653 8.305 -0.652 RESID 15 (L): N 121.000 121.000 120.002 0.998 RESID 15 (L): HA 3.921 3.921 4.049 -0.128 RESID 15 (L): CA 58.455 58.455 57.692 0.763 RESID 15 (L): CB 40.760 40.760 41.205 -0.445 RESID 15 (L): H 8.402 8.402 8.490 -0.088 RESID 16 (K): HA 3.696 3.696 3.879 -0.183 RESID 16 (K): CA 60.258 60.258 60.209 0.049 RESID 16 (K): CB 32.135 32.135 32.252 -0.117 RESID 17 (Q): N 117.558 117.558 118.377 -0.819 RESID 17 (Q): HA 3.887 3.887 4.078 -0.191 RESID 17 (Q): CA 58.442 58.442 58.662 -0.220 RESID 17 (Q): CB 28.045 28.045 28.770 -0.725 RESID 17 (Q): H 7.849 7.849 8.030 -0.181 RESID 18 (A): N 120.288 120.288 123.219 -2.931 RESID 18 (A): HA 3.788 3.788 4.178 -0.390 RESID 18 (A): CA 54.893 54.893 54.871 0.022 RESID 18 (A): CB 17.396 17.396 18.677 -1.281 RESID 18 (A): H 8.504 8.504 8.288 0.216 RESID 19 (L): N 116.974 116.974 118.194 -1.220 RESID 19 (L): HA 3.759 3.759 4.048 -0.289 RESID 19 (L): CA 57.552 57.552 56.936 0.616 RESID 19 (L): CB 40.693 40.693 41.515 -0.822 RESID 19 (L): H 8.143 8.143 8.562 -0.419 RESID 20 (K): N 117.776 117.776 121.557 -3.781 RESID 20 (K): HA 3.955 3.955 4.033 -0.078 RESID 20 (K): CA 59.544 59.544 59.676 -0.132 RESID 20 (K): CB 30.486 30.486 32.422 -1.936 RESID 20 (K): H 8.340 8.340 8.082 0.258 RESID 21 (T): N 116.373 116.373 111.905 4.468 RESID 21 (T): HA 4.107 4.107 4.264 -0.157 RESID 21 (T): CA 64.611 64.611 64.383 0.228 RESID 21 (T): CB 68.811 68.811 68.450 0.361 RESID 21 (T): H 7.302 7.302 7.820 -0.518 RESID 22 (R): N 118.647 118.647 119.587 -0.940 RESID 22 (R): HA 4.362 4.362 4.490 -0.128 RESID 22 (R): CA 54.065 54.065 55.635 -1.570 RESID 22 (R): CB 29.528 29.528 31.009 -1.480 RESID 22 (R): H 7.290 7.290 7.517 -0.227 RESID 23 (G): N 108.637 108.637 107.253 1.384 RESID 23 (G): CA 46.112 46.112 45.808 0.304 RESID 23 (G): H 7.881 7.881 7.595 0.286 RESID 24 (V): N 117.390 117.390 119.844 -2.454 RESID 24 (V): HA 4.014 4.014 3.916 0.098 RESID 24 (V): CA 61.668 61.668 63.660 -1.992 RESID 24 (V): CB 32.372 32.372 31.215 1.157 RESID 24 (V): H 7.333 7.333 7.688 -0.355 RESID 25 (K): N 127.322 127.322 116.057 11.265 RESID 25 (K): HA 4.332 4.332 3.870 0.462 RESID 25 (K): CA 55.762 55.762 57.301 -1.539 RESID 25 (K): CB 31.761 31.761 31.605 0.156 RESID 25 (K): H 8.722 8.722 7.726 0.996 RESID 26 (V): N 120.568 120.568 120.143 0.425 RESID 26 (V): HA 4.078 4.078 4.239 -0.161 RESID 26 (V): CA 60.665 60.665 61.012 -0.347 RESID 26 (V): CB 33.647 33.647 33.578 0.069 RESID 26 (V): H 7.119 7.119 8.226 -1.107 RESID 27 (K): N 125.675 125.675 125.055 0.620 RESID 27 (K): HA 4.326 4.326 4.379 -0.053 RESID 27 (K): CA 55.411 55.411 54.883 0.528 RESID 27 (K): CB 31.959 31.959 34.915 -2.956 RESID 27 (K): H 8.570 8.570 7.924 0.646 RESID 28 (Y): HA 4.017 4.017 4.473 -0.456 RESID 28 (Y): CA 56.412 56.412 59.141 -2.729 RESID 28 (Y): CB 40.840 40.840 38.863 1.977 RESID 29 (A): N 120.743 120.743 128.562 -7.819 RESID 29 (A): HA 3.668 3.668 4.164 -0.496 RESID 29 (A): CA 54.678 54.678 55.025 -0.347 RESID 29 (A): CB 18.000 18.000 18.765 -0.765 RESID 29 (A): H 8.323 8.323 8.792 -0.469 RESID 30 (D): N 117.202 117.202 117.673 -0.471 RESID 30 (D): HA 4.281 4.281 4.607 -0.326 RESID 30 (D): CA 56.553 56.553 56.672 -0.119 RESID 30 (D): CB 39.807 39.807 39.107 0.700 RESID 30 (D): H 6.872 6.872 8.929 -2.057 RESID 31 (L): N 122.273 122.273 120.750 1.523 RESID 31 (L): HA 3.546 3.546 4.405 -0.859 RESID 31 (L): CA 56.725 56.725 56.487 0.238 RESID 31 (L): CB 40.658 40.658 42.421 -1.763 RESID 31 (L): H 7.433 7.433 7.677 -0.244 RESID 32 (L): N 123.376 123.376 117.722 5.654 RESID 32 (L): HA 3.615 3.615 4.166 -0.551 RESID 32 (L): CA 58.096 58.096 57.401 0.695 RESID 32 (L): CB 40.542 40.542 41.948 -1.406 RESID 32 (L): H 8.727 8.727 7.887 0.840 RESID 33 (K): N 118.078 118.078 120.508 -2.430 RESID 33 (K): HA 4.213 4.213 4.496 -0.283 RESID 33 (K): CA 59.098 59.098 58.795 0.303 RESID 33 (K): CB 31.890 31.890 32.181 -0.291 RESID 33 (K): H 7.149 7.149 7.753 -0.604 RESID 34 (F): N 117.398 117.398 121.028 -3.630 RESID 34 (F): CA 56.695 56.695 61.599 -4.904 RESID 34 (F): CB 41.219 41.219 38.978 2.240 RESID 34 (F): H 7.633 7.633 8.608 -0.975 RESID 35 (F): HA 3.793 3.793 4.078 -0.285 RESID 35 (F): CA 61.592 61.592 62.146 -0.554 RESID 35 (F): CB 37.014 37.014 39.336 -2.322 RESID 36 (D): N 120.136 120.136 119.046 1.090 RESID 36 (D): HA 4.096 4.096 4.391 -0.295 RESID 36 (D): CA 56.941 56.941 56.680 0.261 RESID 36 (D): CB 39.104 39.104 40.163 -1.058 RESID 36 (D): H 8.330 8.330 8.364 -0.034 RESID 37 (F): N 121.883 121.883 120.978 0.905 RESID 37 (F): HA 4.258 4.258 4.236 0.022 RESID 37 (F): CA 59.698 59.698 61.370 -1.672 RESID 37 (F): CB 40.185 40.185 39.374 0.811 RESID 37 (F): H 7.794 7.794 8.410 -0.616 RESID 38 (V): N 118.525 118.525 119.081 -0.556 RESID 38 (V): HA 3.039 3.039 3.498 -0.459 RESID 38 (V): CA 66.882 66.882 66.156 0.726 RESID 38 (V): CB 30.688 30.688 31.180 -0.492 RESID 38 (V): H 8.262 8.262 7.833 0.429 RESID 39 (K): HA 3.456 3.456 3.926 -0.470 RESID 39 (K): CA 59.054 59.054 59.113 -0.059 RESID 39 (K): CB 31.696 31.696 31.954 -0.258 RESID 40 (D): HA 4.445 4.445 4.530 -0.085 RESID 40 (D): CA 56.985 56.985 56.267 0.718 RESID 40 (D): CB 40.692 40.692 41.587 -0.895 RESID 41 (I): N 120.641 120.641 119.227 1.414 RESID 41 (I): HA 4.025 4.025 3.950 0.075 RESID 41 (I): CA 61.652 61.652 64.307 -2.655 RESID 41 (I): CB 38.064 38.064 38.635 -0.571 RESID 41 (I): H 8.788 8.788 7.935 0.853 RESID 42 (C): N 117.896 117.896 117.078 0.818 RESID 42 (C): CA 56.172 56.172 55.399 0.773 RESID 42 (C): CB 28.324 28.324 29.568 -1.244 RESID 42 (C): H 7.180 7.180 7.635 -0.455 RESID 43 (P): HA 4.315 4.315 4.091 0.224 RESID 43 (P): CA 65.003 65.003 64.440 0.563 RESID 43 (P): CB 30.715 30.715 31.247 -0.532 RESID 44 (W): N 113.823 113.823 116.116 -2.293 RESID 44 (W): HA 4.305 4.305 4.285 0.020 RESID 44 (W): CA 55.398 55.398 57.245 -1.847 RESID 44 (W): CB 27.811 27.811 29.077 -1.266 RESID 44 (W): H 6.591 6.591 7.322 -0.731 RESID 45 (F): N 123.100 123.100 115.976 7.124 RESID 45 (F): HA 4.001 4.001 5.017 -1.016 RESID 45 (F): CA 62.809 62.809 54.522 8.287 RESID 45 (F): CB 34.935 34.935 38.365 -3.430 RESID 45 (F): H 7.239 7.239 7.640 -0.401 RESID 46 (P): HA 4.012 4.012 4.231 -0.219 RESID 46 (P): CA 64.531 64.531 64.764 -0.233 RESID 46 (P): CB 30.487 30.487 31.900 -1.413 RESID 47 (Q): N 114.502 114.502 116.536 -2.034 RESID 47 (Q): HA 3.937 3.937 4.144 -0.207 RESID 47 (Q): CA 58.404 58.404 57.923 0.481 RESID 47 (Q): CB 28.320 28.320 27.673 0.647 RESID 47 (Q): H 6.518 6.518 8.447 -1.929 RESID 48 (E): N 117.358 117.358 119.002 -1.644 RESID 48 (E): HA 4.038 4.038 4.217 -0.179 RESID 48 (E): CA 58.172 58.172 56.748 1.423 RESID 48 (E): CB 28.954 28.954 30.119 -1.165 RESID 48 (E): H 7.318 7.318 7.855 -0.537 RESID 49 (G): N 105.534 105.534 107.575 -2.041 RESID 49 (G): CA 47.303 47.303 45.898 1.405 RESID 49 (G): H 7.296 7.296 7.555 -0.259 RESID 50 (T): N 114.069 114.069 113.216 0.853 RESID 50 (T): HA 4.234 4.234 4.340 -0.105 RESID 50 (T): CA 61.683 61.683 61.349 0.334 RESID 50 (T): CB 70.718 70.718 70.401 0.317 RESID 50 (T): H 7.597 7.597 7.687 -0.090 RESID 51 (I): HA 4.125 4.125 4.139 -0.014 RESID 51 (I): CA 59.870 59.870 61.560 -1.690 RESID 51 (I): CB 35.288 35.288 39.474 -4.186 RESID 52 (D): N 121.791 121.791 121.776 0.015 RESID 52 (D): HA 4.623 4.623 4.717 -0.094 RESID 52 (D): CA 51.732 51.732 52.877 -1.145 RESID 52 (D): CB 42.461 42.461 44.526 -2.065 RESID 52 (D): H 7.168 7.168 8.004 -0.836 RESID 53 (I): N 119.537 119.537 118.984 0.553 RESID 53 (I): HA 4.135 4.135 4.606 -0.471 RESID 53 (I): CA 61.796 61.796 61.673 0.123 RESID 53 (I): CB 37.815 37.815 39.796 -1.981 RESID 53 (I): H 8.336 8.336 8.390 -0.054 RESID 54 (K): N 123.592 123.592 122.042 1.550 RESID 54 (K): HA 4.105 4.105 4.014 0.091 RESID 54 (K): CA 59.972 59.972 60.110 -0.138 RESID 54 (K): CB 31.748 31.748 32.248 -0.500 RESID 54 (K): H 8.104 8.104 7.909 0.195 RESID 55 (R): N 120.511 120.511 118.413 2.098 RESID 55 (R): HA 4.301 4.301 4.088 0.213 RESID 55 (R): CA 59.903 59.903 59.327 0.576 RESID 55 (R): CB 30.056 30.056 30.235 -0.179 RESID 55 (R): H 9.196 9.196 8.956 0.240 RESID 56 (W): N 120.681 120.681 121.674 -0.993 RESID 56 (W): HA 4.703 4.703 4.281 0.422 RESID 56 (W): CA 59.406 59.406 59.462 -0.056 RESID 56 (W): CB 30.014 30.014 28.889 1.125 RESID 56 (W): H 8.899 8.899 7.748 1.151 RESID 57 (R): N 122.115 122.115 120.239 1.876 RESID 57 (R): HA 4.407 4.407 3.207 1.200 RESID 57 (R): CA 60.027 60.027 59.327 0.701 RESID 57 (R): CB 29.786 29.786 29.744 0.042 RESID 57 (R): H 9.210 9.210 7.954 1.256 RESID 58 (R): N 120.918 120.918 119.305 1.613 RESID 58 (R): CA 59.845 59.845 58.815 1.030 RESID 58 (R): CB 29.729 29.729 29.875 -0.146 RESID 58 (R): H 7.640 7.640 7.655 -0.015 RESID 59 (V): HA 3.764 3.764 3.837 -0.073 RESID 59 (V): CA 66.000 66.000 65.668 0.331 RESID 59 (V): CB 30.832 30.832 31.547 -0.715 RESID 59 (V): H 7.916 7.916 7.704 0.212 RESID 60 (G): N 106.856 106.856 107.519 -0.663 RESID 60 (G): CA 46.081 46.081 47.176 -1.095 RESID 60 (G): H 7.623 7.623 8.185 -0.562 RESID 61 (D): N 123.308 123.308 122.185 1.123 RESID 61 (D): HA 4.225 4.225 4.602 -0.377 RESID 61 (D): CA 56.800 56.800 57.330 -0.530 RESID 61 (D): CB 39.484 39.484 40.939 -1.455 RESID 61 (D): H 8.203 8.203 8.168 0.035 RESID 62 (C): N 120.841 120.841 118.742 2.099 RESID 62 (C): HA 4.238 4.238 4.100 0.138 RESID 62 (C): CA 62.950 62.950 64.710 -1.760 RESID 62 (C): CB 26.503 26.503 27.199 -0.696 RESID 62 (C): H 7.795 7.795 7.717 0.078 RESID 63 (F): N 119.763 119.763 120.440 -0.677 RESID 63 (F): HA 4.278 4.278 4.240 0.038 RESID 63 (F): CA 58.657 58.657 61.747 -3.090 RESID 63 (F): CB 36.990 36.990 39.401 -2.411 RESID 63 (F): H 8.647 8.647 8.069 0.578 RESID 64 (Q): N 118.578 118.578 119.547 -0.969 RESID 64 (Q): HA 4.308 4.308 3.954 0.354 RESID 64 (Q): CA 59.333 59.333 58.962 0.371 RESID 64 (Q): CB 28.579 28.579 28.336 0.243 RESID 64 (Q): H 8.261 8.261 8.492 -0.231 RESID 65 (D): N 119.534 119.534 121.018 -1.484 RESID 65 (D): HA 4.484 4.484 4.394 0.090 RESID 65 (D): CA 57.329 57.329 56.812 0.517 RESID 65 (D): CB 39.671 39.671 40.890 -1.219 RESID 65 (D): H 8.338 8.338 8.394 -0.056 RESID 66 (Y): N 123.600 123.600 122.169 1.431 RESID 66 (Y): HA 4.502 4.502 3.848 0.654 RESID 66 (Y): CA 61.231 61.231 62.037 -0.806 RESID 66 (Y): CB 38.433 38.433 38.334 0.099 RESID 66 (Y): H 7.804 7.804 8.345 -0.541 RESID 67 (Y): N 122.825 122.825 117.812 5.013 RESID 67 (Y): HA 3.997 3.997 4.019 -0.022 RESID 67 (Y): CA 61.903 61.903 61.336 0.567 RESID 67 (Y): CB 38.946 38.946 38.309 0.637 RESID 67 (Y): H 9.100 9.100 8.103 0.997 RESID 68 (N): N 118.826 118.826 116.703 2.123 RESID 68 (N): HA 4.283 4.283 4.249 0.034 RESID 68 (N): CA 55.432 55.432 55.898 -0.466 RESID 68 (N): CB 37.876 37.876 38.245 -0.369 RESID 68 (N): H 8.853 8.853 8.429 0.424 RESID 69 (T): N 114.242 114.242 115.391 -1.149 RESID 69 (T): HA 3.837 3.837 4.033 -0.196 RESID 69 (T): CA 65.328 65.328 65.431 -0.103 RESID 69 (T): CB 69.249 69.249 67.989 1.260 RESID 69 (T): H 7.847 7.847 8.023 -0.176 RESID 70 (F): N 117.970 117.970 118.626 -0.656 RESID 70 (F): HA 4.564 4.564 4.335 0.229 RESID 70 (F): CA 58.242 58.242 58.005 0.237 RESID 70 (F): CB 41.074 41.074 38.349 2.725 RESID 70 (F): H 8.489 8.489 7.138 1.351 RESID 71 (G): N 109.516 109.516 108.279 1.237 RESID 71 (G): CA 45.032 45.032 44.779 0.253 RESID 71 (G): H 7.968 7.968 7.484 0.484 RESID 72 (P): HA 4.711 4.711 4.347 0.364 RESID 72 (P): CA 63.297 63.297 62.263 1.034 RESID 72 (P): CB 31.744 31.744 31.345 0.399 RESID 73 (E): N 117.720 117.720 126.370 -8.650 RESID 73 (E): HA 3.899 3.899 4.074 -0.175 RESID 73 (E): CA 58.736 58.736 58.473 0.263 RESID 73 (E): CB 28.863 28.863 29.679 -0.816 RESID 73 (E): H 8.586 8.586 8.476 0.110 RESID 74 (K): N 116.974 116.974 118.810 -1.836 RESID 74 (K): HA 4.389 4.389 4.378 0.011 RESID 74 (K): CA 55.185 55.185 54.799 0.386 RESID 74 (K): CB 34.087 34.087 30.853 3.234 RESID 74 (K): H 7.505 7.505 8.146 -0.641 RESID 75 (V): N 117.309 117.309 123.462 -6.153 RESID 75 (V): HA 4.313 4.313 4.195 0.118 RESID 75 (V): CA 62.045 62.045 61.168 0.877 RESID 75 (V): CB 31.984 31.984 32.379 -0.395 RESID 75 (V): H 7.402 7.402 7.402 -0.000 RESID 76 (P): HA 4.562 4.562 4.553 0.009 RESID 76 (P): CA 61.687 61.687 62.721 -1.034 RESID 76 (P): CB 31.731 31.731 32.519 -0.788 RESID 77 (V): N 120.870 120.870 121.359 -0.489 RESID 77 (V): HA 3.828 3.828 4.167 -0.339 RESID 77 (V): CA 65.838 65.838 64.244 1.594 RESID 77 (V): CB 31.387 31.387 31.833 -0.446 RESID 77 (V): H 8.473 8.473 8.830 -0.357 RESID 78 (I): HA 3.852 3.852 3.800 0.052 RESID 78 (I): CA 61.125 61.125 63.913 -2.788 RESID 78 (I): CB 37.135 37.135 37.022 0.113 RESID 78 (I): H 8.388 8.388 7.883 0.505 RESID 79 (A): N 123.960 123.960 122.358 1.602 RESID 79 (A): HA 3.890 3.890 3.925 -0.035 RESID 79 (A): CA 54.889 54.889 54.586 0.303 RESID 79 (A): CB 17.623 17.623 18.313 -0.690 RESID 79 (A): H 7.953 7.953 7.936 0.017 RESID 80 (F): N 114.330 114.330 114.027 0.303 RESID 80 (F): HA 4.431 4.431 4.417 0.014 RESID 80 (F): CA 61.312 61.312 59.833 1.479 RESID 80 (F): CB 37.656 37.656 39.133 -1.478 RESID 80 (F): H 7.499 7.499 8.049 -0.550 RESID 81 (S): N 115.971 115.971 114.013 1.958 RESID 81 (S): HA 4.206 4.206 4.471 -0.265 RESID 81 (S): CA 58.432 58.432 59.047 -0.615 RESID 81 (S): CB 63.575 63.575 63.702 -0.126 RESID 81 (S): H 8.225 8.225 7.465 0.760 RESID 82 (Y): N 121.997 121.997 123.338 -1.341 RESID 82 (Y): HA 4.447 4.447 4.274 0.173 RESID 82 (Y): CA 55.885 55.885 59.566 -3.681 RESID 82 (Y): CB 37.838 37.838 38.667 -0.829 RESID 82 (Y): H 8.378 8.378 7.562 0.816 RESID 83 (W): N 120.268 120.268 118.199 2.069 RESID 83 (W): CA 57.393 57.393 58.965 -1.572 RESID 83 (W): CB 28.894 28.894 28.702 0.192 RESID 83 (W): H 8.546 8.546 8.751 -0.205 RESID 84 (N): HA 4.220 4.220 4.452 -0.232 RESID 84 (N): CA 56.629 56.629 56.274 0.355 RESID 84 (N): CB 39.065 39.065 37.837 1.228 RESID 85 (L): HA 4.046 4.046 4.372 -0.326 RESID 85 (L): CA 58.142 58.142 56.892 1.250 RESID 85 (L): CB 41.692 41.692 42.092 -0.400 RESID 86 (I): N 117.000 117.000 119.920 -2.920 RESID 86 (I): HA 3.446 3.446 3.609 -0.163 RESID 86 (I): CA 61.283 61.283 63.821 -2.538 RESID 86 (I): CB 34.412 34.412 36.281 -1.869 RESID 86 (I): H 7.882 7.882 7.864 0.018 RESID 87 (K): HA 3.226 3.226 4.122 -0.896 RESID 87 (K): CA 59.996 59.996 59.420 0.576 RESID 87 (K): CB 31.050 31.050 32.368 -1.318 RESID 88 (E): N 116.404 116.404 117.706 -1.302 RESID 88 (E): HA 3.847 3.847 4.403 -0.556 RESID 88 (E): CA 58.911 58.911 58.375 0.536 RESID 88 (E): CB 28.969 28.969 29.118 -0.149 RESID 88 (E): H 7.689 7.689 7.918 -0.229 RESID 89 (L): N 118.193 118.193 121.652 -3.459 RESID 89 (L): HA 3.889 3.889 4.189 -0.300 RESID 89 (L): CA 57.963 57.963 56.914 1.049 RESID 89 (L): CB 41.300 41.300 42.141 -0.841 RESID 89 (L): H 7.415 7.415 7.813 -0.398 RESID 90 (I): N 115.471 115.471 120.553 -5.082 RESID 90 (I): HA 3.418 3.418 3.676 -0.258 RESID 90 (I): CA 64.908 64.908 64.263 0.645 RESID 90 (I): CB 37.594 37.594 37.660 -0.066 RESID 90 (I): H 7.718 7.718 7.721 -0.003 RESID 91 (D): HA 3.720 3.720 4.533 -0.813 RESID 91 (D): CA 57.664 57.664 56.699 0.965 RESID 91 (D): CB 40.532 40.532 40.035 0.497 RESID 92 (K): N 119.253 119.253 118.806 0.447 RESID 92 (K): CA 58.897 58.897 56.697 2.200 RESID 92 (K): CB 31.988 31.988 32.406 -0.418 RESID 92 (K): H 7.869 7.869 7.708 0.161 RESID 93 (K): HA 4.531 4.531 4.017 0.514 RESID 93 (K): CA 55.258 55.258 59.353 -4.096 RESID 93 (K): CB 32.169 32.169 32.179 -0.010 RESID 94 (E): N 116.729 116.729 119.172 -2.443 RESID 94 (E): HA 4.133 4.133 4.157 -0.024 RESID 94 (E): CA 59.319 59.319 58.392 0.926 RESID 94 (E): CB 27.375 27.375 28.805 -1.430 RESID 94 (E): H 8.393 8.393 8.300 0.093 RESID 95 (V): N 121.696 121.696 117.526 4.170 RESID 95 (V): HA 4.482 4.482 3.870 0.612 RESID 95 (V): CA 66.721 66.721 63.831 2.890 RESID 95 (V): CB 33.894 33.894 32.339 1.555 RESID 95 (V): H 7.923 7.923 7.840 0.083 RESID 97 (P): HA 4.358 4.358 4.657 -0.299 RESID 97 (P): CA 62.607 62.607 62.569 0.038 RESID 97 (P): CB 31.874 31.874 32.633 -0.759 RESID 98 (Q): N 117.731 117.731 119.327 -1.596 RESID 98 (Q): HA 3.925 3.925 4.064 -0.139 RESID 98 (Q): CA 58.608 58.608 58.266 0.342 RESID 98 (Q): CB 28.521 28.521 28.018 0.503 RESID 98 (Q): H 8.359 8.359 8.825 -0.466 RESID 99 (V): N 121.326 121.326 117.966 3.360 RESID 99 (V): HA 3.420 3.420 3.736 -0.316 RESID 99 (V): CA 66.404 66.404 65.344 1.060 RESID 99 (V): CB 31.619 31.619 31.493 0.126 RESID 99 (V): H 7.901 7.901 8.130 -0.229 RESID 100 (M): N 120.447 120.447 116.247 4.200 RESID 100 (M): HA 3.812 3.812 4.372 -0.560 RESID 100 (M): CA 59.297 59.297 58.002 1.295 RESID 100 (M): CB 32.099 32.099 33.208 -1.109 RESID 100 (M): H 7.509 7.509 7.514 -0.005 RESID 101 (A): N 119.458 119.458 121.460 -2.002 RESID 101 (A): HA 4.210 4.210 4.269 -0.059 RESID 101 (A): CA 54.752 54.752 54.239 0.513 RESID 101 (A): CB 17.521 17.521 18.442 -0.921 RESID 101 (A): H 7.889 7.889 7.621 0.268 RESID 102 (A): N 119.627 119.627 121.403 -1.776 RESID 102 (A): HA 3.993 3.993 4.119 -0.126 RESID 102 (A): CA 54.888 54.888 54.568 0.320 RESID 102 (A): CB 17.344 17.344 18.379 -1.035 RESID 102 (A): H 7.563 7.563 8.346 -0.783 RESID 103 (V): N 122.690 122.690 118.262 4.428 RESID 103 (V): HA 4.073 4.073 3.920 0.153 RESID 103 (V): CA 61.685 61.685 65.848 -4.163 RESID 103 (V): CB 33.222 33.222 31.052 2.170 RESID 103 (V): H 8.828 8.828 7.974 0.854 RESID 104 (A): N 128.041 128.041 119.355 8.686 RESID 104 (A): HA 4.269 4.269 4.173 0.096 RESID 104 (A): CA 52.141 52.141 54.627 -2.486 RESID 104 (A): CB 18.940 18.940 18.474 0.466 RESID 104 (A): H 8.367 8.367 7.541 0.826 RESID 105 (Q): N 120.265 120.265 115.723 4.542 RESID 105 (Q): CA 56.931 56.931 57.090 -0.159 RESID 105 (Q): CB 29.020 29.020 30.137 -1.117 RESID 105 (Q): H 8.356 8.356 7.906 0.450 RESID 106 (T): HA 4.320 4.320 4.359 -0.039 RESID 106 (T): CA 61.346 61.346 64.028 -2.682 RESID 106 (T): CB 69.293 69.293 69.005 0.288 RESID 107 (E): N 122.706 122.706 121.178 1.528 RESID 107 (E): HA 4.182 4.182 4.135 0.047 RESID 107 (E): CA 56.576 56.576 58.527 -1.951 RESID 107 (E): CB 29.936 29.936 30.539 -0.603 RESID 107 (E): H 8.404 8.404 7.611 0.793 RESID 108 (E): N 122.034 122.034 115.438 6.596 RESID 108 (E): HA 4.161 4.161 4.170 -0.009 RESID 108 (E): CA 56.649 56.649 57.295 -0.646 RESID 108 (E): CB 29.676 29.676 29.570 0.106 RESID 108 (E): H 7.341 7.341 7.778 -0.437 RESID 109 (I): N 122.151 122.151 114.797 7.354 RESID 109 (I): HA 4.047 4.047 4.295 -0.248 RESID 109 (I): CA 61.565 61.565 62.700 -1.135 RESID 109 (I): CB 38.104 38.104 38.477 -0.374 RESID 109 (I): H 8.058 8.058 8.677 -0.619 RESID 110 (L): N 122.427 122.427 121.449 0.978 RESID 110 (L): HA 4.276 4.276 4.122 0.154 RESID 110 (L): CA 55.151 55.151 56.692 -1.541 RESID 110 (L): CB 32.255 32.255 40.935 -8.680 RESID 110 (L): H 8.194 8.194 7.934 0.260 RESID 111 (K): HA 4.247 4.247 4.037 0.210 RESID 111 (K): CA 56.137 56.137 58.294 -2.157 RESID 111 (K): CB 32.569 32.569 32.591 -0.022 RESID 112 (S): N 116.453 116.453 112.727 3.726 RESID 112 (S): HA 4.175 4.175 4.155 0.020 RESID 112 (S): CA 58.311 58.311 59.827 -1.516 RESID 112 (S): CB 63.441 63.441 62.145 1.296 RESID 112 (S): H 8.204 8.204 7.918 0.286 RESID 113 (N): N 119.747 119.747 116.290 3.457 RESID 113 (N): HA 4.644 4.644 4.792 -0.148 RESID 113 (N): CA 53.645 53.645 52.603 1.042 RESID 113 (N): CB 38.646 38.646 39.169 -0.523 RESID 113 (N): H 7.944 7.944 7.852 0.092 RESID 114 (S): N 115.433 115.433 114.646 0.787 RESID 114 (S): HA 4.336 4.336 4.504 -0.168 RESID 114 (S): CA 58.711 58.711 59.429 -0.718 RESID 114 (S): CB 63.308 63.308 64.387 -1.079 RESID 114 (S): H 7.962 7.962 8.538 -0.576 RESID 115 (Q): N 121.682 121.682 121.532 0.150 RESID 115 (Q): HA 4.274 4.274 4.145 0.129 RESID 115 (Q): CA 56.193 56.193 57.862 -1.669 RESID 115 (Q): CB 28.807 28.807 29.604 -0.797 RESID 115 (Q): H 8.207 8.207 7.779 0.428 RESID 116 (T): N 114.715 114.715 105.085 9.630 RESID 116 (T): HA 4.225 4.225 4.760 -0.535 RESID 116 (T): CA 62.109 62.109 60.048 2.061 RESID 116 (T): CB 69.336 69.336 71.719 -2.383 RESID 116 (T): H 8.062 8.062 7.596 0.466 RESID 117 (D): N 122.602 122.602 120.520 2.082 RESID 117 (D): HA 4.568 4.568 4.312 0.256 RESID 117 (D): CA 54.204 54.204 56.399 -2.195 RESID 117 (D): CB 40.665 40.665 40.133 0.532 RESID 117 (D): H 8.065 8.065 8.925 -0.860 RESID 118 (L): N 122.140 122.140 119.652 2.488 RESID 118 (L): HA 4.155 4.155 4.332 -0.177 RESID 118 (L): CA 55.423 55.423 55.720 -0.297 RESID 118 (L): CB 41.873 41.873 41.146 0.727 RESID 118 (L): H 8.085 8.085 7.762 0.323 RESID 119 (E): N 119.672 119.672 119.435 0.237 RESID 119 (E): HA 4.068 4.068 3.787 0.281 RESID 119 (E): CA 56.565 56.565 59.462 -2.897 RESID 119 (E): CB 29.572 29.572 29.111 0.461 RESID 119 (E): H 8.143 8.143 7.305 0.838 RESID 120 (H): N 118.301 118.301 113.551 4.750 RESID 120 (H): CA 55.883 55.883 58.658 -2.775 RESID 120 (H): CB 29.270 29.270 28.070 1.200 RESID 120 (H): H 8.107 8.107 8.019 0.088 RESID 121 (H): HA 4.008 4.008 4.629 -0.621 RESID 121 (H): CA 55.166 55.166 55.968 -0.802 RESID 121 (H): CB 28.759 28.759 31.546 -2.787 RESID 122 (H): N 122.407 122.407 118.773 3.634 RESID 122 (H): HA 4.218 4.218 4.412 -0.194 RESID 122 (H): CA 56.081 56.081 57.038 -0.956 RESID 122 (H): CB 29.371 29.371 30.715 -1.345 RESID 122 (H): H 8.489 8.489 8.394 0.095 RESID 123 (H): N 122.868 122.868 119.224 3.644 RESID 123 (H): HA 4.387 4.387 4.549 -0.162 RESID 123 (H): CA 56.310 56.310 56.210 0.100 RESID 123 (H): CB 29.502 29.502 28.654 0.848 RESID 123 (H): H 8.596 8.596 8.606 -0.010 RESID 124 (H): N 123.734 123.734 125.268 -1.534 RESID 124 (H): HA 4.557 4.557 4.885 -0.328 RESID 124 (H): CA 55.385 55.385 53.803 1.582 RESID 124 (H): CB 29.358 29.358 28.210 1.148 RESID 124 (H): H 8.255 8.255 8.521 -0.267 N HA C CA CB H RESID 4 (E): -0.246 0.478 ----- -0.195 -0.464 -1.390 RESID 5 (L): -6.792 -0.500 ----- -0.152 -1.184 0.489 RESID 6 (S): -3.887 -0.022 ----- -1.438 0.883 0.350 RESID 7 (Q): -4.878 -0.230 ----- 0.370 0.437 0.687 RESID 8 (H): ----- -0.604 ----- -0.712 -1.069 ----- RESID 9 (E): 0.447 -0.469 ----- 1.557 -0.180 -0.826 RESID 10 (R): -1.668 0.059 ----- -1.352 -1.021 0.826 RESID 11 (Y): 1.691 -0.047 ----- -0.926 -0.468 -0.939 RESID 12 (V): -0.115 -0.590 ----- 0.449 -0.185 0.343 RESID 13 (E): -0.693 0.116 ----- -0.239 -0.167 0.028 RESID 14 (Q): -0.389 -0.416 ----- 1.236 1.384 -0.652 RESID 15 (L): 0.998 -0.128 ----- 0.763 -0.445 -0.088 RESID 16 (K): ----- -0.183 ----- 0.049 -0.117 ----- RESID 17 (Q): -0.819 -0.191 ----- -0.220 -0.725 -0.181 RESID 18 (A): -2.931 -0.390 ----- 0.022 -1.281 0.216 RESID 19 (L): -1.220 -0.289 ----- 0.616 -0.822 -0.419 RESID 20 (K): -3.781 -0.078 ----- -0.132 -1.936 0.258 RESID 21 (T): 4.468 -0.157 ----- 0.228 0.361 -0.518 RESID 22 (R): -0.940 -0.128 ----- -1.570 -1.480 -0.227 RESID 23 (G): 1.384 ----- ----- 0.304 ----- 0.286 RESID 24 (V): -2.454 0.098 ----- -1.992 1.157 -0.355 RESID 25 (K): 11.265 0.462 ----- -1.539 0.156 0.996 RESID 26 (V): 0.425 -0.161 ----- -0.347 0.069 -1.107 RESID 27 (K): 0.620 -0.053 ----- 0.528 -2.956 0.646 RESID 28 (Y): ----- -0.456 ----- -2.729 1.977 ----- RESID 29 (A): -7.819 -0.496 ----- -0.347 -0.765 -0.469 RESID 30 (D): -0.471 -0.326 ----- -0.119 0.700 -2.057 RESID 31 (L): 1.523 -0.859 ----- 0.238 -1.763 -0.244 RESID 32 (L): 5.654 -0.551 ----- 0.695 -1.406 0.840 RESID 33 (K): -2.430 -0.283 ----- 0.303 -0.291 -0.604 RESID 34 (F): -3.630 ----- ----- -4.904 2.240 -0.975 RESID 35 (F): ----- -0.285 ----- -0.554 -2.322 ----- RESID 36 (D): 1.090 -0.295 ----- 0.261 -1.058 -0.034 RESID 37 (F): 0.905 0.022 ----- -1.672 0.811 -0.616 RESID 38 (V): -0.556 -0.459 ----- 0.726 -0.492 0.429 RESID 39 (K): ----- -0.470 ----- -0.059 -0.258 ----- RESID 40 (D): ----- -0.085 ----- 0.718 -0.895 ----- RESID 41 (I): 1.414 0.075 ----- -2.655 -0.571 0.853 RESID 42 (C): 0.818 ----- ----- 0.773 -1.244 -0.455 RESID 43 (P): ----- 0.224 ----- 0.563 -0.532 ----- RESID 44 (W): -2.293 0.020 ----- -1.847 -1.266 -0.731 RESID 45 (F): 7.124 -1.016 ----- 8.287 -3.430 -0.401 RESID 46 (P): ----- -0.219 ----- -0.233 -1.413 ----- RESID 47 (Q): -2.034 -0.207 ----- 0.481 0.647 -1.929 RESID 48 (E): -1.644 -0.179 ----- 1.423 -1.165 -0.537 RESID 49 (G): -2.041 ----- ----- 1.405 ----- -0.259 RESID 50 (T): 0.853 -0.105 ----- 0.334 0.317 -0.090 RESID 51 (I): ----- -0.014 ----- -1.690 -4.186 ----- RESID 52 (D): 0.015 -0.094 ----- -1.145 -2.065 -0.836 RESID 53 (I): 0.553 -0.471 ----- 0.123 -1.981 -0.054 RESID 54 (K): 1.550 0.091 ----- -0.138 -0.500 0.195 RESID 55 (R): 2.098 0.213 ----- 0.576 -0.179 0.240 RESID 56 (W): -0.993 0.422 ----- -0.056 1.125 1.151 RESID 57 (R): 1.876 1.200 ----- 0.701 0.042 1.256 RESID 58 (R): 1.613 ----- ----- 1.030 -0.146 -0.015 RESID 59 (V): ----- -0.073 ----- 0.331 -0.715 0.212 RESID 60 (G): -0.663 ----- ----- -1.095 ----- -0.562 RESID 61 (D): 1.123 -0.377 ----- -0.530 -1.455 0.035 RESID 62 (C): 2.099 0.138 ----- -1.760 -0.696 0.078 RESID 63 (F): -0.677 0.038 ----- -3.090 -2.411 0.578 RESID 64 (Q): -0.969 0.354 ----- 0.371 0.243 -0.231 RESID 65 (D): -1.484 0.090 ----- 0.517 -1.219 -0.056 RESID 66 (Y): 1.431 0.654 ----- -0.806 0.099 -0.541 RESID 67 (Y): 5.013 -0.022 ----- 0.567 0.637 0.997 RESID 68 (N): 2.123 0.034 ----- -0.466 -0.369 0.424 RESID 69 (T): -1.149 -0.196 ----- -0.103 1.260 -0.176 RESID 70 (F): -0.656 0.229 ----- 0.237 2.725 1.351 RESID 71 (G): 1.237 ----- ----- 0.253 ----- 0.484 RESID 72 (P): ----- 0.364 ----- 1.034 0.399 ----- RESID 73 (E): -8.650 -0.175 ----- 0.263 -0.816 0.110 RESID 74 (K): -1.836 0.011 ----- 0.386 3.234 -0.641 RESID 75 (V): -6.153 0.118 ----- 0.877 -0.395 -0.000 RESID 76 (P): ----- 0.009 ----- -1.034 -0.788 ----- RESID 77 (V): -0.489 -0.339 ----- 1.594 -0.446 -0.357 RESID 78 (I): ----- 0.052 ----- -2.788 0.113 0.505 RESID 79 (A): 1.602 -0.035 ----- 0.303 -0.690 0.017 RESID 80 (F): 0.303 0.014 ----- 1.479 -1.478 -0.550 RESID 81 (S): 1.958 -0.265 ----- -0.615 -0.126 0.760 RESID 82 (Y): -1.341 0.173 ----- -3.681 -0.829 0.816 RESID 83 (W): 2.069 ----- ----- -1.572 0.192 -0.205 RESID 84 (N): ----- -0.232 ----- 0.355 1.228 ----- RESID 85 (L): ----- -0.326 ----- 1.250 -0.400 ----- RESID 86 (I): -2.920 -0.163 ----- -2.538 -1.869 0.018 RESID 87 (K): ----- -0.896 ----- 0.576 -1.318 ----- RESID 88 (E): -1.302 -0.556 ----- 0.536 -0.149 -0.229 RESID 89 (L): -3.459 -0.300 ----- 1.049 -0.841 -0.398 RESID 90 (I): -5.082 -0.258 ----- 0.645 -0.066 -0.003 RESID 91 (D): ----- -0.813 ----- 0.965 0.497 ----- RESID 92 (K): 0.447 ----- ----- 2.200 -0.418 0.161 RESID 93 (K): ----- 0.514 ----- -4.096 -0.010 ----- RESID 94 (E): -2.443 -0.024 ----- 0.926 -1.430 0.093 RESID 95 (V): 4.170 0.612 ----- 2.890 1.555 0.083 RESID 97 (P): ----- -0.299 ----- 0.038 -0.759 ----- RESID 98 (Q): -1.596 -0.139 ----- 0.342 0.503 -0.466 RESID 99 (V): 3.360 -0.316 ----- 1.060 0.126 -0.229 RESID 100 (M): 4.200 -0.560 ----- 1.295 -1.109 -0.005 RESID 101 (A): -2.002 -0.059 ----- 0.513 -0.921 0.268 RESID 102 (A): -1.776 -0.126 ----- 0.320 -1.035 -0.783 RESID 103 (V): 4.428 0.153 ----- -4.163 2.170 0.854 RESID 104 (A): 8.686 0.096 ----- -2.486 0.466 0.826 RESID 105 (Q): 4.542 ----- ----- -0.159 -1.117 0.450 RESID 106 (T): ----- -0.039 ----- -2.682 0.288 ----- RESID 107 (E): 1.528 0.047 ----- -1.951 -0.603 0.793 RESID 108 (E): 6.596 -0.009 ----- -0.646 0.106 -0.437 RESID 109 (I): 7.354 -0.248 ----- -1.135 -0.374 -0.619 RESID 110 (L): 0.978 0.154 ----- -1.541 -8.680 0.260 RESID 111 (K): ----- 0.210 ----- -2.157 -0.022 ----- RESID 112 (S): 3.726 0.020 ----- -1.516 1.296 0.286 RESID 113 (N): 3.457 -0.148 ----- 1.042 -0.523 0.092 RESID 114 (S): 0.787 -0.168 ----- -0.718 -1.079 -0.576 RESID 115 (Q): 0.150 0.129 ----- -1.669 -0.797 0.428 RESID 116 (T): 9.630 -0.535 ----- 2.061 -2.383 0.466 RESID 117 (D): 2.082 0.256 ----- -2.195 0.532 -0.860 RESID 118 (L): 2.488 -0.177 ----- -0.297 0.727 0.323 RESID 119 (E): 0.237 0.281 ----- -2.897 0.461 0.838 RESID 120 (H): 4.750 ----- ----- -2.775 1.200 0.088 RESID 121 (H): ----- -0.621 ----- -0.802 -2.787 ----- RESID 122 (H): 3.634 -0.194 ----- -0.956 -1.345 0.095 RESID 123 (H): 3.644 -0.162 ----- 0.100 0.848 -0.010 RESID 124 (H): -1.534 -0.328 ----- 1.582 1.148 -0.267 DATA CS_STAT_INFO N RMS: 3.425 ppm Count: 99 Average Difference: -0.499 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 114 Average Difference: 0.113 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 121 Average Difference: 0.242 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 117 Average Difference: 0.437 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 101 Average Difference: 0.013 +/- 0.630 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.460 1.900 RESID 3 (Q): HA 3.888 3.888 4.440 -0.552 RESID 3 (Q): CA 58.742 58.742 56.678 2.063 RESID 3 (Q): CB 28.383 28.383 28.608 -0.226 RESID 3 (Q): H 9.398 9.398 8.575 0.823 RESID 4 (E): N 119.689 119.689 120.076 -0.387 RESID 4 (E): HA 4.674 4.674 4.191 0.483 RESID 4 (E): CA 57.807 57.807 57.827 -0.020 RESID 4 (E): CB 28.700 28.700 28.793 -0.092 RESID 4 (E): H 7.464 7.464 8.873 -1.409 RESID 5 (L): N 114.872 114.872 121.504 -6.632 RESID 5 (L): HA 3.701 3.701 4.157 -0.456 RESID 5 (L): CA 57.738 57.738 58.266 -0.528 RESID 5 (L): CB 40.815 40.815 41.899 -1.084 RESID 5 (L): H 8.206 8.206 7.716 0.490 RESID 6 (S): N 109.762 109.762 113.393 -3.631 RESID 6 (S): HA 4.092 4.092 4.118 -0.026 RESID 6 (S): CA 60.415 60.415 61.615 -1.200 RESID 6 (S): CB 63.391 63.391 62.541 0.850 RESID 6 (S): H 8.253 8.253 8.192 0.061 RESID 7 (Q): N 117.498 117.498 122.496 -4.998 RESID 7 (Q): HA 3.955 3.955 4.115 -0.160 RESID 7 (Q): CA 58.425 58.425 58.654 -0.229 RESID 7 (Q): CB 28.739 28.739 28.799 -0.060 RESID 7 (Q): H 8.673 8.673 7.784 0.889 RESID 8 (H): HA 3.797 3.797 4.329 -0.532 RESID 8 (H): CA 59.055 59.055 59.592 -0.537 RESID 8 (H): CB 29.109 29.109 30.098 -0.989 RESID 9 (E): N 120.354 120.354 119.257 1.097 RESID 9 (E): HA 3.959 3.959 4.125 -0.166 RESID 9 (E): CA 60.258 60.258 59.597 0.661 RESID 9 (E): CB 29.227 29.227 29.703 -0.477 RESID 9 (E): H 7.690 7.690 8.467 -0.777 RESID 10 (R): N 118.753 118.753 119.851 -1.098 RESID 10 (R): HA 4.099 4.099 4.049 0.050 RESID 10 (R): CA 58.221 58.221 59.340 -1.119 RESID 10 (R): CB 29.095 29.095 30.169 -1.074 RESID 10 (R): H 8.928 8.928 7.813 1.115 RESID 11 (Y): N 121.288 121.288 120.116 1.172 RESID 11 (Y): HA 4.189 4.189 4.246 -0.057 RESID 11 (Y): CA 61.236 61.236 62.225 -0.989 RESID 11 (Y): CB 37.861 37.861 38.443 -0.582 RESID 11 (Y): H 7.562 7.562 8.789 -1.227 RESID 12 (V): N 119.304 119.304 119.627 -0.323 RESID 12 (V): HA 3.083 3.083 3.709 -0.626 RESID 12 (V): CA 66.835 66.835 66.530 0.305 RESID 12 (V): CB 31.099 31.099 31.277 -0.178 RESID 12 (V): H 8.075 8.075 7.837 0.238 RESID 13 (E): N 119.685 119.685 119.936 -0.251 RESID 13 (E): HA 4.155 4.155 4.058 0.097 RESID 13 (E): CA 59.425 59.425 59.209 0.216 RESID 13 (E): CB 29.188 29.188 29.274 -0.086 RESID 13 (E): H 8.278 8.278 7.697 0.581 RESID 14 (Q): N 119.682 119.682 120.185 -0.503 RESID 14 (Q): HA 3.656 3.656 3.954 -0.298 RESID 14 (Q): CA 59.969 59.969 59.088 0.881 RESID 14 (Q): CB 29.673 29.673 28.527 1.146 RESID 14 (Q): H 7.653 7.653 8.257 -0.604 RESID 15 (L): N 121.000 121.000 118.706 2.294 RESID 15 (L): HA 3.921 3.921 4.085 -0.164 RESID 15 (L): CA 58.455 58.455 57.302 1.153 RESID 15 (L): CB 40.760 40.760 41.162 -0.402 RESID 15 (L): H 8.402 8.402 8.504 -0.102 RESID 16 (K): HA 3.696 3.696 3.886 -0.190 RESID 16 (K): CA 60.258 60.258 60.261 -0.004 RESID 16 (K): CB 32.135 32.135 32.290 -0.155 RESID 17 (Q): N 117.558 117.558 118.505 -0.947 RESID 17 (Q): HA 3.887 3.887 3.999 -0.112 RESID 17 (Q): CA 58.442 58.442 59.043 -0.601 RESID 17 (Q): CB 28.045 28.045 28.591 -0.546 RESID 17 (Q): H 7.849 7.849 8.399 -0.550 RESID 18 (A): N 120.288 120.288 122.757 -2.469 RESID 18 (A): HA 3.788 3.788 4.141 -0.353 RESID 18 (A): CA 54.893 54.893 54.877 0.016 RESID 18 (A): CB 17.396 17.396 18.536 -1.140 RESID 18 (A): H 8.504 8.504 8.110 0.394 RESID 19 (L): N 116.974 116.974 118.329 -1.355 RESID 19 (L): HA 3.759 3.759 4.049 -0.290 RESID 19 (L): CA 57.552 57.552 57.231 0.321 RESID 19 (L): CB 40.693 40.693 41.867 -1.174 RESID 19 (L): H 8.143 8.143 8.275 -0.132 RESID 20 (K): N 117.776 117.776 120.888 -3.112 RESID 20 (K): HA 3.955 3.955 4.064 -0.109 RESID 20 (K): CA 59.544 59.544 59.918 -0.374 RESID 20 (K): CB 30.486 30.486 32.509 -2.023 RESID 20 (K): H 8.340 8.340 8.326 0.014 RESID 21 (T): N 116.373 116.373 111.336 5.037 RESID 21 (T): HA 4.107 4.107 4.183 -0.076 RESID 21 (T): CA 64.611 64.611 64.391 0.220 RESID 21 (T): CB 68.811 68.811 68.544 0.266 RESID 21 (T): H 7.302 7.302 7.953 -0.651 RESID 22 (R): N 118.647 118.647 119.532 -0.885 RESID 22 (R): HA 4.362 4.362 4.455 -0.093 RESID 22 (R): CA 54.065 54.065 55.940 -1.875 RESID 22 (R): CB 29.528 29.528 31.144 -1.616 RESID 22 (R): H 7.290 7.290 7.885 -0.595 RESID 23 (G): N 108.637 108.637 107.584 1.053 RESID 23 (G): CA 46.112 46.112 45.515 0.597 RESID 23 (G): H 7.881 7.881 7.668 0.213 RESID 24 (V): N 117.390 117.390 123.273 -5.883 RESID 24 (V): HA 4.014 4.014 3.901 0.113 RESID 24 (V): CA 61.668 61.668 62.675 -1.007 RESID 24 (V): CB 32.372 32.372 29.499 2.873 RESID 24 (V): H 7.333 7.333 7.498 -0.165 RESID 25 (K): N 127.322 127.322 126.913 0.409 RESID 25 (K): HA 4.332 4.332 4.104 0.228 RESID 25 (K): CA 55.762 55.762 57.148 -1.386 RESID 25 (K): CB 31.761 31.761 32.709 -0.948 RESID 25 (K): H 8.722 8.722 7.908 0.814 RESID 26 (V): N 120.568 120.568 120.586 -0.018 RESID 26 (V): HA 4.078 4.078 4.219 -0.141 RESID 26 (V): CA 60.665 60.665 61.239 -0.574 RESID 26 (V): CB 33.647 33.647 33.763 -0.116 RESID 26 (V): H 7.119 7.119 8.001 -0.882 RESID 27 (K): N 125.675 125.675 126.135 -0.460 RESID 27 (K): HA 4.326 4.326 4.106 0.220 RESID 27 (K): CA 55.411 55.411 55.472 -0.061 RESID 27 (K): CB 31.959 31.959 33.583 -1.624 RESID 27 (K): H 8.570 8.570 8.282 0.288 RESID 28 (Y): HA 4.017 4.017 4.429 -0.412 RESID 28 (Y): CA 56.412 56.412 57.690 -1.278 RESID 28 (Y): CB 40.840 40.840 38.236 2.604 RESID 29 (A): N 120.743 120.743 128.638 -7.895 RESID 29 (A): HA 3.668 3.668 4.108 -0.440 RESID 29 (A): CA 54.678 54.678 54.833 -0.155 RESID 29 (A): CB 18.000 18.000 19.195 -1.195 RESID 29 (A): H 8.323 8.323 8.592 -0.269 RESID 30 (D): N 117.202 117.202 117.767 -0.565 RESID 30 (D): HA 4.281 4.281 4.357 -0.076 RESID 30 (D): CA 56.553 56.553 56.067 0.486 RESID 30 (D): CB 39.807 39.807 39.948 -0.141 RESID 30 (D): H 6.872 6.872 8.528 -1.656 RESID 31 (L): N 122.273 122.273 118.723 3.550 RESID 31 (L): HA 3.546 3.546 4.376 -0.830 RESID 31 (L): CA 56.725 56.725 56.523 0.202 RESID 31 (L): CB 40.658 40.658 42.356 -1.698 RESID 31 (L): H 7.433 7.433 7.646 -0.213 RESID 32 (L): N 123.376 123.376 119.376 4.000 RESID 32 (L): HA 3.615 3.615 4.189 -0.574 RESID 32 (L): CA 58.096 58.096 58.239 -0.143 RESID 32 (L): CB 40.542 40.542 41.856 -1.314 RESID 32 (L): H 8.727 8.727 7.915 0.812 RESID 33 (K): N 118.078 118.078 120.013 -1.935 RESID 33 (K): HA 4.213 4.213 4.531 -0.318 RESID 33 (K): CA 59.098 59.098 59.245 -0.146 RESID 33 (K): CB 31.890 31.890 32.172 -0.282 RESID 33 (K): H 7.149 7.149 7.469 -0.320 RESID 34 (F): N 117.398 117.398 120.699 -3.301 RESID 34 (F): CA 56.695 56.695 61.830 -5.135 RESID 34 (F): CB 41.219 41.219 39.122 2.097 RESID 34 (F): H 7.633 7.633 8.518 -0.885 RESID 35 (F): HA 3.793 3.793 4.124 -0.331 RESID 35 (F): CA 61.592 61.592 62.065 -0.473 RESID 35 (F): CB 37.014 37.014 39.449 -2.435 RESID 36 (D): N 120.136 120.136 119.358 0.778 RESID 36 (D): HA 4.096 4.096 4.443 -0.347 RESID 36 (D): CA 56.941 56.941 57.066 -0.125 RESID 36 (D): CB 39.104 39.104 40.709 -1.605 RESID 36 (D): H 8.330 8.330 8.739 -0.409 RESID 37 (F): N 121.883 121.883 121.212 0.671 RESID 37 (F): HA 4.258 4.258 4.411 -0.153 RESID 37 (F): CA 59.698 59.698 61.801 -2.103 RESID 37 (F): CB 40.185 40.185 39.337 0.848 RESID 37 (F): H 7.794 7.794 8.360 -0.566 RESID 38 (V): N 118.525 118.525 119.285 -0.760 RESID 38 (V): HA 3.039 3.039 3.536 -0.497 RESID 38 (V): CA 66.882 66.882 66.355 0.527 RESID 38 (V): CB 30.688 30.688 31.401 -0.713 RESID 38 (V): H 8.262 8.262 7.800 0.462 RESID 39 (K): HA 3.456 3.456 3.982 -0.526 RESID 39 (K): CA 59.054 59.054 59.358 -0.304 RESID 39 (K): CB 31.696 31.696 31.989 -0.293 RESID 40 (D): HA 4.445 4.445 4.515 -0.070 RESID 40 (D): CA 56.985 56.985 56.038 0.947 RESID 40 (D): CB 40.692 40.692 41.484 -0.792 RESID 41 (I): N 120.641 120.641 119.425 1.216 RESID 41 (I): HA 4.025 4.025 3.837 0.188 RESID 41 (I): CA 61.652 61.652 64.350 -2.698 RESID 41 (I): CB 38.064 38.064 38.436 -0.372 RESID 41 (I): H 8.788 8.788 8.127 0.661 RESID 42 (C): N 117.896 117.896 116.471 1.425 RESID 42 (C): CA 56.172 56.172 56.270 -0.098 RESID 42 (C): CB 28.324 28.324 28.242 0.082 RESID 42 (C): H 7.180 7.180 7.784 -0.604 RESID 43 (P): HA 4.315 4.315 4.279 0.036 RESID 43 (P): CA 65.003 65.003 65.103 -0.100 RESID 43 (P): CB 30.715 30.715 31.710 -0.995 RESID 44 (W): N 113.823 113.823 115.953 -2.130 RESID 44 (W): HA 4.305 4.305 4.333 -0.028 RESID 44 (W): CA 55.398 55.398 56.959 -1.561 RESID 44 (W): CB 27.811 27.811 28.987 -1.176 RESID 44 (W): H 6.591 6.591 7.892 -1.301 RESID 45 (F): N 123.100 123.100 115.953 7.147 RESID 45 (F): HA 4.001 4.001 5.027 -1.026 RESID 45 (F): CA 62.809 62.809 54.871 7.938 RESID 45 (F): CB 34.935 34.935 38.334 -3.399 RESID 45 (F): H 7.239 7.239 7.181 0.058 RESID 46 (P): HA 4.012 4.012 4.250 -0.238 RESID 46 (P): CA 64.531 64.531 64.880 -0.349 RESID 46 (P): CB 30.487 30.487 31.510 -1.023 RESID 47 (Q): N 114.502 114.502 117.261 -2.759 RESID 47 (Q): HA 3.937 3.937 4.121 -0.184 RESID 47 (Q): CA 58.404 58.404 58.168 0.236 RESID 47 (Q): CB 28.320 28.320 27.656 0.664 RESID 47 (Q): H 6.518 6.518 8.659 -2.141 RESID 48 (E): N 117.358 117.358 118.613 -1.255 RESID 48 (E): HA 4.038 4.038 4.235 -0.197 RESID 48 (E): CA 58.172 58.172 56.599 1.573 RESID 48 (E): CB 28.954 28.954 30.163 -1.209 RESID 48 (E): H 7.318 7.318 7.807 -0.489 RESID 49 (G): N 105.534 105.534 108.055 -2.521 RESID 49 (G): CA 47.303 47.303 45.855 1.448 RESID 49 (G): H 7.296 7.296 7.551 -0.255 RESID 50 (T): N 114.069 114.069 113.469 0.600 RESID 50 (T): HA 4.234 4.234 4.333 -0.099 RESID 50 (T): CA 61.683 61.683 61.442 0.241 RESID 50 (T): CB 70.718 70.718 70.328 0.390 RESID 50 (T): H 7.597 7.597 7.912 -0.315 RESID 51 (I): HA 4.125 4.125 4.497 -0.372 RESID 51 (I): CA 59.870 59.870 60.788 -0.918 RESID 51 (I): CB 35.288 35.288 39.803 -4.515 RESID 52 (D): N 121.791 121.791 121.114 0.677 RESID 52 (D): HA 4.623 4.623 4.769 -0.146 RESID 52 (D): CA 51.732 51.732 53.278 -1.546 RESID 52 (D): CB 42.461 42.461 43.525 -1.064 RESID 52 (D): H 7.168 7.168 8.118 -0.950 RESID 53 (I): N 119.537 119.537 118.328 1.209 RESID 53 (I): HA 4.135 4.135 4.431 -0.296 RESID 53 (I): CA 61.796 61.796 62.017 -0.221 RESID 53 (I): CB 37.815 37.815 40.347 -2.533 RESID 53 (I): H 8.336 8.336 8.271 0.065 RESID 54 (K): N 123.592 123.592 121.672 1.920 RESID 54 (K): HA 4.105 4.105 4.252 -0.147 RESID 54 (K): CA 59.972 59.972 59.369 0.603 RESID 54 (K): CB 31.748 31.748 31.997 -0.249 RESID 54 (K): H 8.104 8.104 7.935 0.169 RESID 55 (R): N 120.511 120.511 119.629 0.882 RESID 55 (R): HA 4.301 4.301 4.036 0.265 RESID 55 (R): CA 59.903 59.903 59.404 0.499 RESID 55 (R): CB 30.056 30.056 30.138 -0.082 RESID 55 (R): H 9.196 9.196 8.818 0.378 RESID 56 (W): N 120.681 120.681 121.515 -0.834 RESID 56 (W): HA 4.703 4.703 4.676 0.027 RESID 56 (W): CA 59.406 59.406 60.705 -1.299 RESID 56 (W): CB 30.014 30.014 29.216 0.798 RESID 56 (W): H 8.899 8.899 8.042 0.857 RESID 57 (R): N 122.115 122.115 119.383 2.732 RESID 57 (R): HA 4.407 4.407 4.151 0.256 RESID 57 (R): CA 60.027 60.027 58.832 1.195 RESID 57 (R): CB 29.786 29.786 29.697 0.089 RESID 57 (R): H 9.210 9.210 8.288 0.922 RESID 58 (R): N 120.918 120.918 119.024 1.894 RESID 58 (R): CA 59.845 59.845 59.808 0.037 RESID 58 (R): CB 29.729 29.729 30.157 -0.428 RESID 58 (R): H 7.640 7.640 7.682 -0.042 RESID 59 (V): HA 3.764 3.764 3.646 0.118 RESID 59 (V): CA 66.000 66.000 65.623 0.377 RESID 59 (V): CB 30.832 30.832 31.424 -0.592 RESID 59 (V): H 7.916 7.916 7.589 0.327 RESID 60 (G): N 106.856 106.856 107.203 -0.347 RESID 60 (G): CA 46.081 46.081 46.993 -0.912 RESID 60 (G): H 7.623 7.623 8.215 -0.592 RESID 61 (D): N 123.308 123.308 123.361 -0.053 RESID 61 (D): HA 4.225 4.225 4.534 -0.309 RESID 61 (D): CA 56.800 56.800 56.851 -0.051 RESID 61 (D): CB 39.484 39.484 40.608 -1.124 RESID 61 (D): H 8.203 8.203 7.863 0.340 RESID 62 (C): N 120.841 120.841 118.556 2.285 RESID 62 (C): HA 4.238 4.238 3.972 0.266 RESID 62 (C): CA 62.950 62.950 64.138 -1.188 RESID 62 (C): CB 26.503 26.503 26.698 -0.195 RESID 62 (C): H 7.795 7.795 7.471 0.324 RESID 63 (F): N 119.763 119.763 118.297 1.466 RESID 63 (F): HA 4.278 4.278 4.343 -0.065 RESID 63 (F): CA 58.657 58.657 61.409 -2.752 RESID 63 (F): CB 36.990 36.990 37.924 -0.934 RESID 63 (F): H 8.647 8.647 7.801 0.846 RESID 64 (Q): N 118.578 118.578 120.084 -1.506 RESID 64 (Q): HA 4.308 4.308 4.081 0.227 RESID 64 (Q): CA 59.333 59.333 58.800 0.533 RESID 64 (Q): CB 28.579 28.579 28.196 0.383 RESID 64 (Q): H 8.261 8.261 8.384 -0.123 RESID 65 (D): N 119.534 119.534 121.666 -2.132 RESID 65 (D): HA 4.484 4.484 4.324 0.160 RESID 65 (D): CA 57.329 57.329 57.227 0.102 RESID 65 (D): CB 39.671 39.671 40.938 -1.267 RESID 65 (D): H 8.338 8.338 8.566 -0.228 RESID 66 (Y): N 123.600 123.600 122.068 1.532 RESID 66 (Y): HA 4.502 4.502 4.123 0.379 RESID 66 (Y): CA 61.231 61.231 62.187 -0.956 RESID 66 (Y): CB 38.433 38.433 38.572 -0.139 RESID 66 (Y): H 7.804 7.804 8.389 -0.585 RESID 67 (Y): N 122.825 122.825 119.085 3.740 RESID 67 (Y): HA 3.997 3.997 3.894 0.103 RESID 67 (Y): CA 61.903 61.903 61.597 0.306 RESID 67 (Y): CB 38.946 38.946 38.476 0.470 RESID 67 (Y): H 9.100 9.100 8.531 0.569 RESID 68 (N): N 118.826 118.826 117.023 1.803 RESID 68 (N): HA 4.283 4.283 4.198 0.085 RESID 68 (N): CA 55.432 55.432 55.538 -0.106 RESID 68 (N): CB 37.876 37.876 37.986 -0.111 RESID 68 (N): H 8.853 8.853 8.447 0.406 RESID 69 (T): N 114.242 114.242 113.996 0.246 RESID 69 (T): HA 3.837 3.837 3.849 -0.012 RESID 69 (T): CA 65.328 65.328 65.466 -0.138 RESID 69 (T): CB 69.249 69.249 68.463 0.786 RESID 69 (T): H 7.847 7.847 7.952 -0.105 RESID 70 (F): N 117.970 117.970 118.100 -0.130 RESID 70 (F): HA 4.564 4.564 4.611 -0.047 RESID 70 (F): CA 58.242 58.242 57.946 0.296 RESID 70 (F): CB 41.074 41.074 39.748 1.326 RESID 70 (F): H 8.489 8.489 7.338 1.151 RESID 71 (G): N 109.516 109.516 105.652 3.864 RESID 71 (G): CA 45.032 45.032 44.356 0.676 RESID 71 (G): H 7.968 7.968 8.045 -0.077 RESID 72 (P): HA 4.711 4.711 4.445 0.266 RESID 72 (P): CA 63.297 63.297 62.606 0.691 RESID 72 (P): CB 31.744 31.744 32.113 -0.369 RESID 73 (E): N 117.720 117.720 124.950 -7.230 RESID 73 (E): HA 3.899 3.899 4.181 -0.282 RESID 73 (E): CA 58.736 58.736 58.726 0.010 RESID 73 (E): CB 28.863 28.863 30.134 -1.271 RESID 73 (E): H 8.586 8.586 8.845 -0.259 RESID 74 (K): N 116.974 116.974 118.362 -1.388 RESID 74 (K): HA 4.389 4.389 4.484 -0.095 RESID 74 (K): CA 55.185 55.185 56.480 -1.295 RESID 74 (K): CB 34.087 34.087 32.920 1.167 RESID 74 (K): H 7.505 7.505 8.343 -0.838 RESID 75 (V): N 117.309 117.309 122.215 -4.906 RESID 75 (V): HA 4.313 4.313 4.436 -0.123 RESID 75 (V): CA 62.045 62.045 60.350 1.695 RESID 75 (V): CB 31.984 31.984 33.377 -1.393 RESID 75 (V): H 7.402 7.402 8.055 -0.653 RESID 76 (P): HA 4.562 4.562 4.688 -0.126 RESID 76 (P): CA 61.687 61.687 63.111 -1.425 RESID 76 (P): CB 31.731 31.731 32.741 -1.010 RESID 77 (V): N 120.870 120.870 123.982 -3.112 RESID 77 (V): HA 3.828 3.828 4.230 -0.402 RESID 77 (V): CA 65.838 65.838 63.925 1.913 RESID 77 (V): CB 31.387 31.387 32.143 -0.756 RESID 77 (V): H 8.473 8.473 8.705 -0.232 RESID 78 (I): HA 3.852 3.852 3.911 -0.059 RESID 78 (I): CA 61.125 61.125 64.172 -3.047 RESID 78 (I): CB 37.135 37.135 37.048 0.086 RESID 78 (I): H 8.388 8.388 8.192 0.196 RESID 79 (A): N 123.960 123.960 123.860 0.100 RESID 79 (A): HA 3.890 3.890 4.081 -0.191 RESID 79 (A): CA 54.889 54.889 54.728 0.161 RESID 79 (A): CB 17.623 17.623 18.212 -0.589 RESID 79 (A): H 7.953 7.953 7.696 0.257 RESID 80 (F): N 114.330 114.330 114.234 0.096 RESID 80 (F): HA 4.431 4.431 4.541 -0.110 RESID 80 (F): CA 61.312 61.312 60.008 1.304 RESID 80 (F): CB 37.656 37.656 39.362 -1.706 RESID 80 (F): H 7.499 7.499 8.104 -0.605 RESID 81 (S): N 115.971 115.971 114.631 1.340 RESID 81 (S): HA 4.206 4.206 4.388 -0.182 RESID 81 (S): CA 58.432 58.432 59.583 -1.151 RESID 81 (S): CB 63.575 63.575 63.762 -0.187 RESID 81 (S): H 8.225 8.225 7.601 0.624 RESID 82 (Y): N 121.997 121.997 122.920 -0.923 RESID 82 (Y): HA 4.447 4.447 4.385 0.062 RESID 82 (Y): CA 55.885 55.885 60.808 -4.923 RESID 82 (Y): CB 37.838 37.838 38.829 -0.991 RESID 82 (Y): H 8.378 8.378 7.643 0.735 RESID 83 (W): N 120.268 120.268 121.448 -1.180 RESID 83 (W): CA 57.393 57.393 62.290 -4.897 RESID 83 (W): CB 28.894 28.894 29.962 -1.068 RESID 83 (W): H 8.546 8.546 9.598 -1.052 RESID 84 (N): HA 4.220 4.220 4.327 -0.107 RESID 84 (N): CA 56.629 56.629 56.482 0.147 RESID 84 (N): CB 39.065 39.065 38.044 1.021 RESID 85 (L): HA 4.046 4.046 3.917 0.129 RESID 85 (L): CA 58.142 58.142 57.059 1.083 RESID 85 (L): CB 41.692 41.692 41.627 0.065 RESID 86 (I): N 117.000 117.000 120.064 -3.064 RESID 86 (I): HA 3.446 3.446 3.396 0.050 RESID 86 (I): CA 61.283 61.283 63.356 -2.073 RESID 86 (I): CB 34.412 34.412 35.829 -1.417 RESID 86 (I): H 7.882 7.882 7.465 0.417 RESID 87 (K): HA 3.226 3.226 3.655 -0.429 RESID 87 (K): CA 59.996 59.996 58.892 1.104 RESID 87 (K): CB 31.050 31.050 31.495 -0.445 RESID 88 (E): N 116.404 116.404 117.629 -1.225 RESID 88 (E): HA 3.847 3.847 4.335 -0.488 RESID 88 (E): CA 58.911 58.911 58.213 0.698 RESID 88 (E): CB 28.969 28.969 29.058 -0.089 RESID 88 (E): H 7.689 7.689 7.627 0.062 RESID 89 (L): N 118.193 118.193 121.520 -3.327 RESID 89 (L): HA 3.889 3.889 4.102 -0.213 RESID 89 (L): CA 57.963 57.963 56.787 1.176 RESID 89 (L): CB 41.300 41.300 42.068 -0.768 RESID 89 (L): H 7.415 7.415 7.556 -0.141 RESID 90 (I): N 115.471 115.471 119.930 -4.459 RESID 90 (I): HA 3.418 3.418 3.648 -0.230 RESID 90 (I): CA 64.908 64.908 64.014 0.894 RESID 90 (I): CB 37.594 37.594 37.629 -0.035 RESID 90 (I): H 7.718 7.718 7.444 0.274 RESID 91 (D): HA 3.720 3.720 4.544 -0.824 RESID 91 (D): CA 57.664 57.664 56.845 0.819 RESID 91 (D): CB 40.532 40.532 40.190 0.342 RESID 92 (K): N 119.253 119.253 118.996 0.257 RESID 92 (K): CA 58.897 58.897 57.369 1.528 RESID 92 (K): CB 31.988 31.988 32.165 -0.177 RESID 92 (K): H 7.869 7.869 7.583 0.286 RESID 93 (K): HA 4.531 4.531 3.940 0.591 RESID 93 (K): CA 55.258 55.258 58.693 -3.435 RESID 93 (K): CB 32.169 32.169 31.930 0.239 RESID 94 (E): N 116.729 116.729 120.675 -3.946 RESID 94 (E): HA 4.133 4.133 4.079 0.054 RESID 94 (E): CA 59.319 59.319 59.000 0.319 RESID 94 (E): CB 27.375 27.375 29.253 -1.877 RESID 94 (E): H 8.393 8.393 7.929 0.464 RESID 95 (V): N 121.696 121.696 117.542 4.154 RESID 95 (V): HA 4.482 4.482 3.835 0.647 RESID 95 (V): CA 66.721 66.721 63.575 3.146 RESID 95 (V): CB 33.894 33.894 32.453 1.441 RESID 95 (V): H 7.923 7.923 7.554 0.369 RESID 97 (P): HA 4.358 4.358 4.573 -0.215 RESID 97 (P): CA 62.607 62.607 62.372 0.235 RESID 97 (P): CB 31.874 31.874 32.706 -0.832 RESID 98 (Q): N 117.731 117.731 118.890 -1.159 RESID 98 (Q): HA 3.925 3.925 4.078 -0.153 RESID 98 (Q): CA 58.608 58.608 58.243 0.365 RESID 98 (Q): CB 28.521 28.521 27.906 0.615 RESID 98 (Q): H 8.359 8.359 8.683 -0.324 RESID 99 (V): N 121.326 121.326 116.319 5.007 RESID 99 (V): HA 3.420 3.420 3.816 -0.396 RESID 99 (V): CA 66.404 66.404 64.990 1.414 RESID 99 (V): CB 31.619 31.619 31.445 0.174 RESID 99 (V): H 7.901 7.901 8.176 -0.275 RESID 100 (M): N 120.447 120.447 116.380 4.067 RESID 100 (M): HA 3.812 3.812 4.378 -0.566 RESID 100 (M): CA 59.297 59.297 55.680 3.617 RESID 100 (M): CB 32.099 32.099 32.928 -0.829 RESID 100 (M): H 7.509 7.509 7.490 0.019 RESID 101 (A): N 119.458 119.458 121.904 -2.446 RESID 101 (A): HA 4.210 4.210 4.176 0.034 RESID 101 (A): CA 54.752 54.752 54.775 -0.023 RESID 101 (A): CB 17.521 17.521 18.341 -0.820 RESID 101 (A): H 7.889 7.889 7.657 0.232 RESID 102 (A): N 119.627 119.627 120.883 -1.256 RESID 102 (A): HA 3.993 3.993 4.104 -0.111 RESID 102 (A): CA 54.888 54.888 54.499 0.389 RESID 102 (A): CB 17.344 17.344 18.325 -0.981 RESID 102 (A): H 7.563 7.563 8.287 -0.724 RESID 103 (V): N 122.690 122.690 118.385 4.305 RESID 103 (V): HA 4.073 4.073 4.048 0.025 RESID 103 (V): CA 61.685 61.685 64.768 -3.083 RESID 103 (V): CB 33.222 33.222 32.155 1.067 RESID 103 (V): H 8.828 8.828 7.947 0.881 RESID 104 (A): N 128.041 128.041 120.197 7.844 RESID 104 (A): HA 4.269 4.269 4.361 -0.092 RESID 104 (A): CA 52.141 52.141 53.559 -1.417 RESID 104 (A): CB 18.940 18.940 17.616 1.324 RESID 104 (A): H 8.367 8.367 7.480 0.887 RESID 105 (Q): N 120.265 120.265 115.762 4.503 RESID 105 (Q): CA 56.931 56.931 56.336 0.595 RESID 105 (Q): CB 29.020 29.020 31.072 -2.052 RESID 105 (Q): H 8.356 8.356 7.620 0.736 RESID 106 (T): HA 4.320 4.320 4.052 0.268 RESID 106 (T): CA 61.346 61.346 64.773 -3.427 RESID 106 (T): CB 69.293 69.293 69.820 -0.527 RESID 107 (E): N 122.706 122.706 117.322 5.384 RESID 107 (E): HA 4.182 4.182 4.028 0.154 RESID 107 (E): CA 56.576 56.576 56.429 0.147 RESID 107 (E): CB 29.936 29.936 29.951 -0.014 RESID 107 (E): H 8.404 8.404 7.694 0.710 RESID 108 (E): N 122.034 122.034 122.003 0.031 RESID 108 (E): HA 4.161 4.161 4.049 0.112 RESID 108 (E): CA 56.649 56.649 57.339 -0.690 RESID 108 (E): CB 29.676 29.676 29.846 -0.170 RESID 108 (E): H 7.341 7.341 8.452 -1.111 RESID 109 (I): N 122.151 122.151 119.377 2.774 RESID 109 (I): HA 4.047 4.047 3.740 0.307 RESID 109 (I): CA 61.565 61.565 61.778 -0.213 RESID 109 (I): CB 38.104 38.104 36.617 1.487 RESID 109 (I): H 8.058 8.058 8.352 -0.294 RESID 110 (L): N 122.427 122.427 114.132 8.295 RESID 110 (L): HA 4.276 4.276 3.853 0.423 RESID 110 (L): CA 55.151 55.151 56.865 -1.714 RESID 110 (L): CB 32.255 32.255 40.113 -7.858 RESID 110 (L): H 8.194 8.194 8.402 -0.208 RESID 111 (K): HA 4.247 4.247 4.206 0.041 RESID 111 (K): CA 56.137 56.137 58.654 -2.517 RESID 111 (K): CB 32.569 32.569 32.975 -0.406 RESID 112 (S): N 116.453 116.453 113.397 3.056 RESID 112 (S): HA 4.175 4.175 4.036 0.139 RESID 112 (S): CA 58.311 58.311 60.963 -2.652 RESID 112 (S): CB 63.441 63.441 62.691 0.750 RESID 112 (S): H 8.204 8.204 8.698 -0.494 RESID 113 (N): N 119.747 119.747 115.322 4.425 RESID 113 (N): HA 4.644 4.644 4.753 -0.109 RESID 113 (N): CA 53.645 53.645 52.761 0.884 RESID 113 (N): CB 38.646 38.646 38.923 -0.277 RESID 113 (N): H 7.944 7.944 7.959 -0.015 RESID 114 (S): N 115.433 115.433 116.340 -0.907 RESID 114 (S): HA 4.336 4.336 4.369 -0.033 RESID 114 (S): CA 58.711 58.711 59.003 -0.292 RESID 114 (S): CB 63.308 63.308 61.245 2.063 RESID 114 (S): H 7.962 7.962 8.484 -0.522 RESID 115 (Q): N 121.682 121.682 120.010 1.672 RESID 115 (Q): HA 4.274 4.274 4.636 -0.362 RESID 115 (Q): CA 56.193 56.193 54.859 1.334 RESID 115 (Q): CB 28.807 28.807 32.493 -3.686 RESID 115 (Q): H 8.207 8.207 8.003 0.204 RESID 116 (T): N 114.715 114.715 112.371 2.344 RESID 116 (T): HA 4.225 4.225 4.468 -0.243 RESID 116 (T): CA 62.109 62.109 60.446 1.663 RESID 116 (T): CB 69.336 69.336 69.873 -0.537 RESID 116 (T): H 8.062 8.062 8.143 -0.081 RESID 117 (D): N 122.602 122.602 118.487 4.115 RESID 117 (D): HA 4.568 4.568 4.457 0.111 RESID 117 (D): CA 54.204 54.204 55.514 -1.310 RESID 117 (D): CB 40.665 40.665 40.364 0.302 RESID 117 (D): H 8.065 8.065 8.659 -0.594 RESID 118 (L): N 122.140 122.140 120.868 1.272 RESID 118 (L): HA 4.155 4.155 3.935 0.220 RESID 118 (L): CA 55.423 55.423 55.445 -0.022 RESID 118 (L): CB 41.873 41.873 39.711 2.162 RESID 118 (L): H 8.085 8.085 7.647 0.438 RESID 119 (E): N 119.672 119.672 118.736 0.936 RESID 119 (E): HA 4.068 4.068 4.213 -0.145 RESID 119 (E): CA 56.565 56.565 56.373 0.192 RESID 119 (E): CB 29.572 29.572 29.948 -0.376 RESID 119 (E): H 8.143 8.143 8.225 -0.082 RESID 120 (H): N 118.301 118.301 120.096 -1.795 RESID 120 (H): CA 55.883 55.883 58.466 -2.583 RESID 120 (H): CB 29.270 29.270 29.343 -0.073 RESID 120 (H): H 8.107 8.107 7.288 0.819 RESID 121 (H): HA 4.008 4.008 4.528 -0.520 RESID 121 (H): CA 55.166 55.166 57.151 -1.985 RESID 121 (H): CB 28.759 28.759 29.797 -1.038 RESID 122 (H): N 122.407 122.407 118.010 4.397 RESID 122 (H): HA 4.218 4.218 4.653 -0.435 RESID 122 (H): CA 56.081 56.081 54.782 1.299 RESID 122 (H): CB 29.371 29.371 31.164 -1.793 RESID 122 (H): H 8.489 8.489 7.836 0.653 RESID 123 (H): N 122.868 122.868 119.432 3.436 RESID 123 (H): HA 4.387 4.387 4.424 -0.037 RESID 123 (H): CA 56.310 56.310 56.601 -0.291 RESID 123 (H): CB 29.502 29.502 29.151 0.351 RESID 123 (H): H 8.596 8.596 8.722 -0.126 RESID 124 (H): N 123.734 123.734 124.455 -0.721 RESID 124 (H): HA 4.557 4.557 5.153 -0.596 RESID 124 (H): CA 55.385 55.385 54.503 0.882 RESID 124 (H): CB 29.358 29.358 29.316 0.042 RESID 124 (H): H 8.255 8.255 8.205 0.050 N HA C CA CB H RESID 4 (E): -0.387 0.483 ----- -0.020 -0.092 -1.409 RESID 5 (L): -6.632 -0.456 ----- -0.528 -1.084 0.490 RESID 6 (S): -3.631 -0.026 ----- -1.200 0.850 0.061 RESID 7 (Q): -4.998 -0.160 ----- -0.229 -0.060 0.889 RESID 8 (H): ----- -0.532 ----- -0.537 -0.989 ----- RESID 9 (E): 1.097 -0.166 ----- 0.661 -0.477 -0.777 RESID 10 (R): -1.098 0.050 ----- -1.119 -1.074 1.115 RESID 11 (Y): 1.172 -0.057 ----- -0.989 -0.582 -1.227 RESID 12 (V): -0.323 -0.626 ----- 0.305 -0.178 0.238 RESID 13 (E): -0.251 0.097 ----- 0.216 -0.086 0.581 RESID 14 (Q): -0.503 -0.298 ----- 0.881 1.146 -0.604 RESID 15 (L): 2.294 -0.164 ----- 1.153 -0.402 -0.102 RESID 16 (K): ----- -0.190 ----- -0.004 -0.155 ----- RESID 17 (Q): -0.947 -0.112 ----- -0.601 -0.546 -0.550 RESID 18 (A): -2.469 -0.353 ----- 0.016 -1.140 0.394 RESID 19 (L): -1.355 -0.290 ----- 0.321 -1.174 -0.132 RESID 20 (K): -3.112 -0.109 ----- -0.374 -2.023 0.014 RESID 21 (T): 5.037 -0.076 ----- 0.220 0.266 -0.651 RESID 22 (R): -0.885 -0.093 ----- -1.875 -1.616 -0.595 RESID 23 (G): 1.053 ----- ----- 0.597 ----- 0.213 RESID 24 (V): -5.883 0.113 ----- -1.007 2.873 -0.165 RESID 25 (K): 0.409 0.228 ----- -1.386 -0.948 0.814 RESID 26 (V): -0.018 -0.141 ----- -0.574 -0.116 -0.882 RESID 27 (K): -0.460 0.220 ----- -0.061 -1.624 0.288 RESID 28 (Y): ----- -0.412 ----- -1.278 2.604 ----- RESID 29 (A): -7.895 -0.440 ----- -0.155 -1.195 -0.269 RESID 30 (D): -0.565 -0.076 ----- 0.486 -0.141 -1.656 RESID 31 (L): 3.550 -0.830 ----- 0.202 -1.698 -0.213 RESID 32 (L): 4.000 -0.574 ----- -0.143 -1.314 0.812 RESID 33 (K): -1.935 -0.318 ----- -0.146 -0.282 -0.320 RESID 34 (F): -3.301 ----- ----- -5.135 2.097 -0.885 RESID 35 (F): ----- -0.331 ----- -0.473 -2.435 ----- RESID 36 (D): 0.778 -0.347 ----- -0.125 -1.605 -0.409 RESID 37 (F): 0.671 -0.153 ----- -2.103 0.848 -0.566 RESID 38 (V): -0.760 -0.497 ----- 0.527 -0.713 0.462 RESID 39 (K): ----- -0.526 ----- -0.304 -0.293 ----- RESID 40 (D): ----- -0.070 ----- 0.947 -0.792 ----- RESID 41 (I): 1.216 0.188 ----- -2.698 -0.372 0.661 RESID 42 (C): 1.425 ----- ----- -0.098 0.082 -0.604 RESID 43 (P): ----- 0.036 ----- -0.100 -0.995 ----- RESID 44 (W): -2.130 -0.028 ----- -1.561 -1.176 -1.301 RESID 45 (F): 7.147 -1.026 ----- 7.938 -3.399 0.058 RESID 46 (P): ----- -0.238 ----- -0.349 -1.023 ----- RESID 47 (Q): -2.759 -0.184 ----- 0.236 0.664 -2.141 RESID 48 (E): -1.255 -0.197 ----- 1.573 -1.209 -0.489 RESID 49 (G): -2.521 ----- ----- 1.448 ----- -0.255 RESID 50 (T): 0.600 -0.099 ----- 0.241 0.390 -0.315 RESID 51 (I): ----- -0.372 ----- -0.918 -4.515 ----- RESID 52 (D): 0.677 -0.146 ----- -1.546 -1.064 -0.950 RESID 53 (I): 1.209 -0.296 ----- -0.221 -2.533 0.065 RESID 54 (K): 1.920 -0.147 ----- 0.603 -0.249 0.169 RESID 55 (R): 0.882 0.265 ----- 0.499 -0.082 0.378 RESID 56 (W): -0.834 0.027 ----- -1.299 0.798 0.857 RESID 57 (R): 2.732 0.256 ----- 1.195 0.089 0.922 RESID 58 (R): 1.894 ----- ----- 0.037 -0.428 -0.042 RESID 59 (V): ----- 0.118 ----- 0.377 -0.592 0.327 RESID 60 (G): -0.347 ----- ----- -0.912 ----- -0.592 RESID 61 (D): -0.053 -0.309 ----- -0.051 -1.124 0.340 RESID 62 (C): 2.285 0.266 ----- -1.188 -0.195 0.324 RESID 63 (F): 1.466 -0.065 ----- -2.752 -0.934 0.846 RESID 64 (Q): -1.506 0.227 ----- 0.533 0.383 -0.123 RESID 65 (D): -2.132 0.160 ----- 0.102 -1.267 -0.228 RESID 66 (Y): 1.532 0.379 ----- -0.956 -0.139 -0.585 RESID 67 (Y): 3.740 0.103 ----- 0.306 0.470 0.569 RESID 68 (N): 1.803 0.085 ----- -0.106 -0.111 0.406 RESID 69 (T): 0.246 -0.012 ----- -0.138 0.786 -0.105 RESID 70 (F): -0.130 -0.047 ----- 0.296 1.326 1.151 RESID 71 (G): 3.864 ----- ----- 0.676 ----- -0.077 RESID 72 (P): ----- 0.266 ----- 0.691 -0.369 ----- RESID 73 (E): -7.230 -0.282 ----- 0.010 -1.271 -0.259 RESID 74 (K): -1.388 -0.095 ----- -1.295 1.167 -0.838 RESID 75 (V): -4.906 -0.123 ----- 1.695 -1.393 -0.653 RESID 76 (P): ----- -0.126 ----- -1.425 -1.010 ----- RESID 77 (V): -3.112 -0.402 ----- 1.913 -0.756 -0.232 RESID 78 (I): ----- -0.059 ----- -3.047 0.086 0.196 RESID 79 (A): 0.100 -0.191 ----- 0.161 -0.589 0.257 RESID 80 (F): 0.096 -0.110 ----- 1.304 -1.706 -0.605 RESID 81 (S): 1.340 -0.182 ----- -1.151 -0.187 0.624 RESID 82 (Y): -0.923 0.062 ----- -4.923 -0.991 0.735 RESID 83 (W): -1.180 ----- ----- -4.897 -1.068 -1.052 RESID 84 (N): ----- -0.107 ----- 0.147 1.021 ----- RESID 85 (L): ----- 0.129 ----- 1.083 0.065 ----- RESID 86 (I): -3.064 0.050 ----- -2.073 -1.417 0.417 RESID 87 (K): ----- -0.429 ----- 1.104 -0.445 ----- RESID 88 (E): -1.225 -0.488 ----- 0.698 -0.089 0.062 RESID 89 (L): -3.327 -0.213 ----- 1.176 -0.768 -0.141 RESID 90 (I): -4.459 -0.230 ----- 0.894 -0.035 0.274 RESID 91 (D): ----- -0.824 ----- 0.819 0.342 ----- RESID 92 (K): 0.257 ----- ----- 1.528 -0.177 0.286 RESID 93 (K): ----- 0.591 ----- -3.435 0.239 ----- RESID 94 (E): -3.946 0.054 ----- 0.319 -1.877 0.464 RESID 95 (V): 4.154 0.647 ----- 3.146 1.441 0.369 RESID 97 (P): ----- -0.215 ----- 0.235 -0.832 ----- RESID 98 (Q): -1.159 -0.153 ----- 0.365 0.615 -0.324 RESID 99 (V): 5.007 -0.396 ----- 1.414 0.174 -0.275 RESID 100 (M): 4.067 -0.566 ----- 3.617 -0.829 0.019 RESID 101 (A): -2.446 0.034 ----- -0.023 -0.820 0.232 RESID 102 (A): -1.256 -0.111 ----- 0.389 -0.981 -0.724 RESID 103 (V): 4.305 0.025 ----- -3.083 1.067 0.881 RESID 104 (A): 7.844 -0.092 ----- -1.417 1.324 0.887 RESID 105 (Q): 4.503 ----- ----- 0.595 -2.052 0.736 RESID 106 (T): ----- 0.268 ----- -3.427 -0.527 ----- RESID 107 (E): 5.384 0.154 ----- 0.147 -0.014 0.710 RESID 108 (E): 0.031 0.112 ----- -0.690 -0.170 -1.111 RESID 109 (I): 2.774 0.307 ----- -0.213 1.487 -0.294 RESID 110 (L): 8.295 0.423 ----- -1.714 -7.858 -0.208 RESID 111 (K): ----- 0.041 ----- -2.517 -0.406 ----- RESID 112 (S): 3.056 0.139 ----- -2.652 0.750 -0.494 RESID 113 (N): 4.425 -0.109 ----- 0.884 -0.277 -0.015 RESID 114 (S): -0.907 -0.033 ----- -0.292 2.063 -0.522 RESID 115 (Q): 1.672 -0.362 ----- 1.334 -3.686 0.204 RESID 116 (T): 2.344 -0.243 ----- 1.663 -0.537 -0.081 RESID 117 (D): 4.115 0.111 ----- -1.310 0.302 -0.594 RESID 118 (L): 1.272 0.220 ----- -0.022 2.162 0.438 RESID 119 (E): 0.936 -0.145 ----- 0.192 -0.376 -0.082 RESID 120 (H): -1.795 ----- ----- -2.583 -0.073 0.819 RESID 121 (H): ----- -0.520 ----- -1.985 -1.038 ----- RESID 122 (H): 4.397 -0.435 ----- 1.299 -1.793 0.653 RESID 123 (H): 3.436 -0.037 ----- -0.291 0.351 -0.126 RESID 124 (H): -0.721 -0.596 ----- 0.882 0.042 0.050 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 99 Average Difference: -0.266 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 114 Average Difference: 0.112 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.655 ppm Count: 121 Average Difference: 0.210 +/- 1.648 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 117 Average Difference: 0.449 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 101 Average Difference: 0.042 +/- 0.639 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.314 2.046 RESID 3 (Q): HA 3.888 3.888 4.334 -0.446 RESID 3 (Q): CA 58.742 58.742 56.573 2.169 RESID 3 (Q): CB 28.383 28.383 28.607 -0.224 RESID 3 (Q): H 9.398 9.398 8.560 0.838 RESID 4 (E): N 119.689 119.689 120.549 -0.860 RESID 4 (E): HA 4.674 4.674 4.240 0.434 RESID 4 (E): CA 57.807 57.807 57.732 0.075 RESID 4 (E): CB 28.700 28.700 29.023 -0.323 RESID 4 (E): H 7.464 7.464 8.786 -1.322 RESID 5 (L): N 114.872 114.872 121.654 -6.782 RESID 5 (L): HA 3.701 3.701 4.161 -0.460 RESID 5 (L): CA 57.738 57.738 58.318 -0.580 RESID 5 (L): CB 40.815 40.815 41.989 -1.174 RESID 5 (L): H 8.206 8.206 7.742 0.464 RESID 6 (S): N 109.762 109.762 113.986 -4.224 RESID 6 (S): HA 4.092 4.092 4.157 -0.065 RESID 6 (S): CA 60.415 60.415 62.437 -2.022 RESID 6 (S): CB 63.391 63.391 62.744 0.647 RESID 6 (S): H 8.253 8.253 8.162 0.091 RESID 7 (Q): N 117.498 117.498 121.222 -3.724 RESID 7 (Q): HA 3.955 3.955 4.209 -0.254 RESID 7 (Q): CA 58.425 58.425 58.136 0.289 RESID 7 (Q): CB 28.739 28.739 28.698 0.041 RESID 7 (Q): H 8.673 8.673 7.750 0.923 RESID 8 (H): HA 3.797 3.797 4.399 -0.602 RESID 8 (H): CA 59.055 59.055 59.611 -0.556 RESID 8 (H): CB 29.109 29.109 30.053 -0.944 RESID 9 (E): N 120.354 120.354 119.663 0.691 RESID 9 (E): HA 3.959 3.959 4.374 -0.415 RESID 9 (E): CA 60.258 60.258 58.611 1.647 RESID 9 (E): CB 29.227 29.227 29.378 -0.151 RESID 9 (E): H 7.690 7.690 8.454 -0.764 RESID 10 (R): N 118.753 118.753 120.190 -1.437 RESID 10 (R): HA 4.099 4.099 4.029 0.070 RESID 10 (R): CA 58.221 58.221 59.524 -1.303 RESID 10 (R): CB 29.095 29.095 30.123 -1.028 RESID 10 (R): H 8.928 8.928 8.035 0.893 RESID 11 (Y): N 121.288 121.288 118.717 2.571 RESID 11 (Y): HA 4.189 4.189 4.296 -0.107 RESID 11 (Y): CA 61.236 61.236 61.994 -0.758 RESID 11 (Y): CB 37.861 37.861 38.196 -0.335 RESID 11 (Y): H 7.562 7.562 8.289 -0.727 RESID 12 (V): N 119.304 119.304 119.996 -0.692 RESID 12 (V): HA 3.083 3.083 3.712 -0.629 RESID 12 (V): CA 66.835 66.835 66.537 0.298 RESID 12 (V): CB 31.099 31.099 31.719 -0.620 RESID 12 (V): H 8.075 8.075 7.502 0.573 RESID 13 (E): N 119.685 119.685 119.989 -0.304 RESID 13 (E): HA 4.155 4.155 4.012 0.143 RESID 13 (E): CA 59.425 59.425 59.517 -0.092 RESID 13 (E): CB 29.188 29.188 29.350 -0.162 RESID 13 (E): H 8.278 8.278 7.943 0.335 RESID 14 (Q): N 119.682 119.682 120.018 -0.336 RESID 14 (Q): HA 3.656 3.656 4.056 -0.400 RESID 14 (Q): CA 59.969 59.969 58.915 1.054 RESID 14 (Q): CB 29.673 29.673 28.304 1.369 RESID 14 (Q): H 7.653 7.653 8.177 -0.524 RESID 15 (L): N 121.000 121.000 119.636 1.364 RESID 15 (L): HA 3.921 3.921 4.087 -0.166 RESID 15 (L): CA 58.455 58.455 57.563 0.892 RESID 15 (L): CB 40.760 40.760 41.217 -0.457 RESID 15 (L): H 8.402 8.402 8.476 -0.074 RESID 16 (K): HA 3.696 3.696 3.869 -0.173 RESID 16 (K): CA 60.258 60.258 60.316 -0.058 RESID 16 (K): CB 32.135 32.135 32.277 -0.142 RESID 17 (Q): N 117.558 117.558 118.486 -0.928 RESID 17 (Q): HA 3.887 3.887 4.070 -0.183 RESID 17 (Q): CA 58.442 58.442 58.733 -0.291 RESID 17 (Q): CB 28.045 28.045 28.736 -0.691 RESID 17 (Q): H 7.849 7.849 7.907 -0.058 RESID 18 (A): N 120.288 120.288 123.050 -2.762 RESID 18 (A): HA 3.788 3.788 4.168 -0.380 RESID 18 (A): CA 54.893 54.893 54.875 0.018 RESID 18 (A): CB 17.396 17.396 18.642 -1.246 RESID 18 (A): H 8.504 8.504 8.287 0.217 RESID 19 (L): N 116.974 116.974 118.287 -1.313 RESID 19 (L): HA 3.759 3.759 4.071 -0.312 RESID 19 (L): CA 57.552 57.552 56.892 0.660 RESID 19 (L): CB 40.693 40.693 41.763 -1.069 RESID 19 (L): H 8.143 8.143 8.467 -0.324 RESID 20 (K): N 117.776 117.776 121.749 -3.973 RESID 20 (K): HA 3.955 3.955 4.061 -0.106 RESID 20 (K): CA 59.544 59.544 59.509 0.035 RESID 20 (K): CB 30.486 30.486 32.419 -1.933 RESID 20 (K): H 8.340 8.340 8.158 0.182 RESID 21 (T): N 116.373 116.373 112.017 4.356 RESID 21 (T): HA 4.107 4.107 4.213 -0.106 RESID 21 (T): CA 64.611 64.611 64.623 -0.012 RESID 21 (T): CB 68.811 68.811 68.391 0.420 RESID 21 (T): H 7.302 7.302 7.886 -0.584 RESID 22 (R): N 118.647 118.647 120.004 -1.357 RESID 22 (R): HA 4.362 4.362 4.542 -0.180 RESID 22 (R): CA 54.065 54.065 55.602 -1.537 RESID 22 (R): CB 29.528 29.528 31.362 -1.834 RESID 22 (R): H 7.290 7.290 7.570 -0.280 RESID 23 (G): N 108.637 108.637 106.694 1.943 RESID 23 (G): CA 46.112 46.112 45.160 0.952 RESID 23 (G): H 7.881 7.881 7.611 0.270 RESID 24 (V): N 117.390 117.390 122.390 -5.000 RESID 24 (V): HA 4.014 4.014 3.761 0.253 RESID 24 (V): CA 61.668 61.668 62.984 -1.316 RESID 24 (V): CB 32.372 32.372 29.160 3.212 RESID 24 (V): H 7.333 7.333 7.503 -0.170 RESID 25 (K): N 127.322 127.322 119.204 8.118 RESID 25 (K): HA 4.332 4.332 3.962 0.370 RESID 25 (K): CA 55.762 55.762 57.494 -1.732 RESID 25 (K): CB 31.761 31.761 31.771 -0.010 RESID 25 (K): H 8.722 8.722 8.368 0.354 RESID 26 (V): N 120.568 120.568 119.191 1.377 RESID 26 (V): HA 4.078 4.078 4.250 -0.172 RESID 26 (V): CA 60.665 60.665 61.818 -1.153 RESID 26 (V): CB 33.647 33.647 33.312 0.335 RESID 26 (V): H 7.119 7.119 8.232 -1.113 RESID 27 (K): N 125.675 125.675 128.220 -2.545 RESID 27 (K): HA 4.326 4.326 4.404 -0.078 RESID 27 (K): CA 55.411 55.411 55.270 0.141 RESID 27 (K): CB 31.959 31.959 34.821 -2.862 RESID 27 (K): H 8.570 8.570 8.039 0.531 RESID 28 (Y): HA 4.017 4.017 4.464 -0.447 RESID 28 (Y): CA 56.412 56.412 58.747 -2.335 RESID 28 (Y): CB 40.840 40.840 38.791 2.049 RESID 29 (A): N 120.743 120.743 127.286 -6.543 RESID 29 (A): HA 3.668 3.668 4.153 -0.485 RESID 29 (A): CA 54.678 54.678 54.719 -0.041 RESID 29 (A): CB 18.000 18.000 18.712 -0.712 RESID 29 (A): H 8.323 8.323 8.783 -0.460 RESID 30 (D): N 117.202 117.202 118.761 -1.559 RESID 30 (D): HA 4.281 4.281 4.499 -0.218 RESID 30 (D): CA 56.553 56.553 56.328 0.225 RESID 30 (D): CB 39.807 39.807 39.310 0.497 RESID 30 (D): H 6.872 6.872 8.839 -1.967 RESID 31 (L): N 122.273 122.273 118.585 3.688 RESID 31 (L): HA 3.546 3.546 4.334 -0.788 RESID 31 (L): CA 56.725 56.725 56.612 0.113 RESID 31 (L): CB 40.658 40.658 42.077 -1.419 RESID 31 (L): H 7.433 7.433 7.633 -0.200 RESID 32 (L): N 123.376 123.376 119.213 4.163 RESID 32 (L): HA 3.615 3.615 4.231 -0.616 RESID 32 (L): CA 58.096 58.096 57.933 0.163 RESID 32 (L): CB 40.542 40.542 42.066 -1.524 RESID 32 (L): H 8.727 8.727 7.949 0.778 RESID 33 (K): N 118.078 118.078 120.225 -2.147 RESID 33 (K): HA 4.213 4.213 4.081 0.132 RESID 33 (K): CA 59.098 59.098 59.637 -0.539 RESID 33 (K): CB 31.890 31.890 32.115 -0.225 RESID 33 (K): H 7.149 7.149 7.659 -0.510 RESID 34 (F): N 117.398 117.398 120.348 -2.950 RESID 34 (F): CA 56.695 56.695 61.635 -4.940 RESID 34 (F): CB 41.219 41.219 39.030 2.189 RESID 34 (F): H 7.633 7.633 8.356 -0.723 RESID 35 (F): HA 3.793 3.793 4.076 -0.283 RESID 35 (F): CA 61.592 61.592 62.230 -0.638 RESID 35 (F): CB 37.014 37.014 39.247 -2.233 RESID 36 (D): N 120.136 120.136 119.454 0.682 RESID 36 (D): HA 4.096 4.096 4.451 -0.355 RESID 36 (D): CA 56.941 56.941 57.604 -0.663 RESID 36 (D): CB 39.104 39.104 40.551 -1.447 RESID 36 (D): H 8.330 8.330 8.849 -0.519 RESID 37 (F): N 121.883 121.883 120.710 1.173 RESID 37 (F): HA 4.258 4.258 4.298 -0.040 RESID 37 (F): CA 59.698 59.698 61.190 -1.492 RESID 37 (F): CB 40.185 40.185 39.337 0.849 RESID 37 (F): H 7.794 7.794 8.251 -0.457 RESID 38 (V): N 118.525 118.525 118.342 0.183 RESID 38 (V): HA 3.039 3.039 3.462 -0.423 RESID 38 (V): CA 66.882 66.882 65.897 0.985 RESID 38 (V): CB 30.688 30.688 30.875 -0.187 RESID 38 (V): H 8.262 8.262 7.694 0.568 RESID 39 (K): HA 3.456 3.456 3.834 -0.378 RESID 39 (K): CA 59.054 59.054 59.259 -0.205 RESID 39 (K): CB 31.696 31.696 31.830 -0.134 RESID 40 (D): HA 4.445 4.445 4.338 0.107 RESID 40 (D): CA 56.985 56.985 56.395 0.590 RESID 40 (D): CB 40.692 40.692 41.130 -0.438 RESID 41 (I): N 120.641 120.641 112.890 7.751 RESID 41 (I): HA 4.025 4.025 4.273 -0.248 RESID 41 (I): CA 61.652 61.652 62.579 -0.927 RESID 41 (I): CB 38.064 38.064 38.346 -0.282 RESID 41 (I): H 8.788 8.788 7.612 1.176 RESID 42 (C): N 117.896 117.896 118.213 -0.317 RESID 42 (C): CA 56.172 56.172 55.767 0.405 RESID 42 (C): CB 28.324 28.324 28.853 -0.529 RESID 42 (C): H 7.180 7.180 7.429 -0.249 RESID 43 (P): HA 4.315 4.315 3.995 0.320 RESID 43 (P): CA 65.003 65.003 64.439 0.564 RESID 43 (P): CB 30.715 30.715 30.903 -0.188 RESID 44 (W): N 113.823 113.823 116.809 -2.986 RESID 44 (W): HA 4.305 4.305 4.537 -0.232 RESID 44 (W): CA 55.398 55.398 56.322 -0.924 RESID 44 (W): CB 27.811 27.811 29.130 -1.319 RESID 44 (W): H 6.591 6.591 6.935 -0.344 RESID 45 (F): N 123.100 123.100 114.002 9.098 RESID 45 (F): HA 4.001 4.001 4.888 -0.887 RESID 45 (F): CA 62.809 62.809 54.970 7.839 RESID 45 (F): CB 34.935 34.935 37.249 -2.314 RESID 45 (F): H 7.239 7.239 7.426 -0.187 RESID 46 (P): HA 4.012 4.012 4.453 -0.441 RESID 46 (P): CA 64.531 64.531 63.757 0.774 RESID 46 (P): CB 30.487 30.487 31.847 -1.360 RESID 47 (Q): N 114.502 114.502 117.685 -3.183 RESID 47 (Q): HA 3.937 3.937 4.161 -0.224 RESID 47 (Q): CA 58.404 58.404 58.051 0.353 RESID 47 (Q): CB 28.320 28.320 28.319 0.001 RESID 47 (Q): H 6.518 6.518 8.313 -1.795 RESID 48 (E): N 117.358 117.358 118.921 -1.563 RESID 48 (E): HA 4.038 4.038 4.203 -0.165 RESID 48 (E): CA 58.172 58.172 56.756 1.416 RESID 48 (E): CB 28.954 28.954 30.090 -1.136 RESID 48 (E): H 7.318 7.318 7.772 -0.454 RESID 49 (G): N 105.534 105.534 108.390 -2.856 RESID 49 (G): CA 47.303 47.303 45.828 1.475 RESID 49 (G): H 7.296 7.296 7.977 -0.681 RESID 50 (T): N 114.069 114.069 113.255 0.814 RESID 50 (T): HA 4.234 4.234 4.383 -0.149 RESID 50 (T): CA 61.683 61.683 60.663 1.020 RESID 50 (T): CB 70.718 70.718 70.682 0.036 RESID 50 (T): H 7.597 7.597 7.410 0.187 RESID 51 (I): HA 4.125 4.125 4.015 0.110 RESID 51 (I): CA 59.870 59.870 62.045 -2.175 RESID 51 (I): CB 35.288 35.288 38.947 -3.659 RESID 52 (D): N 121.791 121.791 122.056 -0.265 RESID 52 (D): HA 4.623 4.623 4.802 -0.179 RESID 52 (D): CA 51.732 51.732 53.055 -1.323 RESID 52 (D): CB 42.461 42.461 44.245 -1.784 RESID 52 (D): H 7.168 7.168 8.079 -0.911 RESID 53 (I): N 119.537 119.537 119.857 -0.320 RESID 53 (I): HA 4.135 4.135 4.531 -0.396 RESID 53 (I): CA 61.796 61.796 62.123 -0.327 RESID 53 (I): CB 37.815 37.815 40.131 -2.316 RESID 53 (I): H 8.336 8.336 8.346 -0.010 RESID 54 (K): N 123.592 123.592 122.165 1.427 RESID 54 (K): HA 4.105 4.105 4.177 -0.072 RESID 54 (K): CA 59.972 59.972 60.327 -0.354 RESID 54 (K): CB 31.748 31.748 32.360 -0.612 RESID 54 (K): H 8.104 8.104 8.476 -0.372 RESID 55 (R): N 120.511 120.511 117.916 2.595 RESID 55 (R): HA 4.301 4.301 4.097 0.204 RESID 55 (R): CA 59.903 59.903 58.984 0.919 RESID 55 (R): CB 30.056 30.056 29.785 0.271 RESID 55 (R): H 9.196 9.196 8.281 0.915 RESID 56 (W): N 120.681 120.681 122.676 -1.995 RESID 56 (W): HA 4.703 4.703 4.331 0.372 RESID 56 (W): CA 59.406 59.406 60.350 -0.944 RESID 56 (W): CB 30.014 30.014 29.097 0.917 RESID 56 (W): H 8.899 8.899 7.912 0.987 RESID 57 (R): N 122.115 122.115 118.945 3.170 RESID 57 (R): HA 4.407 4.407 2.875 1.532 RESID 57 (R): CA 60.027 60.027 58.873 1.153 RESID 57 (R): CB 29.786 29.786 29.974 -0.188 RESID 57 (R): H 9.210 9.210 8.107 1.103 RESID 58 (R): N 120.918 120.918 118.488 2.430 RESID 58 (R): CA 59.845 59.845 59.667 0.178 RESID 58 (R): CB 29.729 29.729 30.139 -0.410 RESID 58 (R): H 7.640 7.640 7.638 0.002 RESID 59 (V): HA 3.764 3.764 3.765 -0.001 RESID 59 (V): CA 66.000 66.000 65.920 0.080 RESID 59 (V): CB 30.832 30.832 31.402 -0.570 RESID 59 (V): H 7.916 7.916 7.484 0.432 RESID 60 (G): N 106.856 106.856 106.956 -0.100 RESID 60 (G): CA 46.081 46.081 47.023 -0.942 RESID 60 (G): H 7.623 7.623 8.182 -0.559 RESID 61 (D): N 123.308 123.308 121.984 1.324 RESID 61 (D): HA 4.225 4.225 4.499 -0.274 RESID 61 (D): CA 56.800 56.800 56.650 0.150 RESID 61 (D): CB 39.484 39.484 40.558 -1.074 RESID 61 (D): H 8.203 8.203 7.526 0.677 RESID 62 (C): N 120.841 120.841 118.263 2.578 RESID 62 (C): HA 4.238 4.238 4.154 0.084 RESID 62 (C): CA 62.950 62.950 63.801 -0.851 RESID 62 (C): CB 26.503 26.503 26.557 -0.054 RESID 62 (C): H 7.795 7.795 7.671 0.124 RESID 63 (F): N 119.763 119.763 120.400 -0.637 RESID 63 (F): HA 4.278 4.278 4.331 -0.053 RESID 63 (F): CA 58.657 58.657 61.563 -2.906 RESID 63 (F): CB 36.990 36.990 39.239 -2.249 RESID 63 (F): H 8.647 8.647 8.233 0.414 RESID 64 (Q): N 118.578 118.578 119.714 -1.136 RESID 64 (Q): HA 4.308 4.308 4.150 0.158 RESID 64 (Q): CA 59.333 59.333 59.167 0.166 RESID 64 (Q): CB 28.579 28.579 28.443 0.136 RESID 64 (Q): H 8.261 8.261 8.330 -0.069 RESID 65 (D): N 119.534 119.534 122.202 -2.668 RESID 65 (D): HA 4.484 4.484 4.402 0.082 RESID 65 (D): CA 57.329 57.329 57.456 -0.128 RESID 65 (D): CB 39.671 39.671 40.976 -1.305 RESID 65 (D): H 8.338 8.338 8.457 -0.119 RESID 66 (Y): N 123.600 123.600 121.986 1.614 RESID 66 (Y): HA 4.502 4.502 4.018 0.484 RESID 66 (Y): CA 61.231 61.231 61.970 -0.739 RESID 66 (Y): CB 38.433 38.433 38.362 0.071 RESID 66 (Y): H 7.804 7.804 8.350 -0.546 RESID 67 (Y): N 122.825 122.825 118.128 4.697 RESID 67 (Y): HA 3.997 3.997 3.681 0.316 RESID 67 (Y): CA 61.903 61.903 61.746 0.157 RESID 67 (Y): CB 38.946 38.946 38.477 0.469 RESID 67 (Y): H 9.100 9.100 8.274 0.826 RESID 68 (N): N 118.826 118.826 116.603 2.223 RESID 68 (N): HA 4.283 4.283 4.548 -0.265 RESID 68 (N): CA 55.432 55.432 55.549 -0.117 RESID 68 (N): CB 37.876 37.876 38.062 -0.187 RESID 68 (N): H 8.853 8.853 8.544 0.309 RESID 69 (T): N 114.242 114.242 114.360 -0.118 RESID 69 (T): HA 3.837 3.837 4.150 -0.313 RESID 69 (T): CA 65.328 65.328 64.421 0.907 RESID 69 (T): CB 69.249 69.249 68.496 0.753 RESID 69 (T): H 7.847 7.847 8.176 -0.329 RESID 70 (F): N 117.970 117.970 120.383 -2.413 RESID 70 (F): HA 4.564 4.564 4.108 0.456 RESID 70 (F): CA 58.242 58.242 58.561 -0.319 RESID 70 (F): CB 41.074 41.074 38.928 2.146 RESID 70 (F): H 8.489 8.489 7.424 1.065 RESID 71 (G): N 109.516 109.516 106.477 3.039 RESID 71 (G): CA 45.032 45.032 44.859 0.173 RESID 71 (G): H 7.968 7.968 7.565 0.403 RESID 72 (P): HA 4.711 4.711 4.801 -0.090 RESID 72 (P): CA 63.297 63.297 62.309 0.988 RESID 72 (P): CB 31.744 31.744 31.010 0.734 RESID 73 (E): N 117.720 117.720 124.126 -6.406 RESID 73 (E): HA 3.899 3.899 4.140 -0.241 RESID 73 (E): CA 58.736 58.736 57.418 1.318 RESID 73 (E): CB 28.863 28.863 30.175 -1.312 RESID 73 (E): H 8.586 8.586 8.236 0.350 RESID 74 (K): N 116.974 116.974 119.360 -2.386 RESID 74 (K): HA 4.389 4.389 4.210 0.179 RESID 74 (K): CA 55.185 55.185 57.721 -2.536 RESID 74 (K): CB 34.087 34.087 32.816 1.271 RESID 74 (K): H 7.505 7.505 8.355 -0.850 RESID 75 (V): N 117.309 117.309 119.108 -1.799 RESID 75 (V): HA 4.313 4.313 4.478 -0.165 RESID 75 (V): CA 62.045 62.045 60.062 1.983 RESID 75 (V): CB 31.984 31.984 32.610 -0.626 RESID 75 (V): H 7.402 7.402 7.842 -0.440 RESID 76 (P): HA 4.562 4.562 4.641 -0.079 RESID 76 (P): CA 61.687 61.687 62.553 -0.866 RESID 76 (P): CB 31.731 31.731 32.555 -0.824 RESID 77 (V): N 120.870 120.870 121.191 -0.321 RESID 77 (V): HA 3.828 3.828 4.158 -0.330 RESID 77 (V): CA 65.838 65.838 64.062 1.776 RESID 77 (V): CB 31.387 31.387 31.957 -0.570 RESID 77 (V): H 8.473 8.473 8.811 -0.338 RESID 78 (I): HA 3.852 3.852 3.894 -0.042 RESID 78 (I): CA 61.125 61.125 64.080 -2.955 RESID 78 (I): CB 37.135 37.135 37.053 0.082 RESID 78 (I): H 8.388 8.388 8.032 0.356 RESID 79 (A): N 123.960 123.960 122.861 1.099 RESID 79 (A): HA 3.890 3.890 4.065 -0.175 RESID 79 (A): CA 54.889 54.889 54.324 0.565 RESID 79 (A): CB 17.623 17.623 18.269 -0.646 RESID 79 (A): H 7.953 7.953 7.814 0.139 RESID 80 (F): N 114.330 114.330 114.341 -0.011 RESID 80 (F): HA 4.431 4.431 4.588 -0.157 RESID 80 (F): CA 61.312 61.312 60.056 1.256 RESID 80 (F): CB 37.656 37.656 39.437 -1.781 RESID 80 (F): H 7.499 7.499 8.059 -0.560 RESID 81 (S): N 115.971 115.971 115.055 0.916 RESID 81 (S): HA 4.206 4.206 4.469 -0.263 RESID 81 (S): CA 58.432 58.432 58.950 -0.518 RESID 81 (S): CB 63.575 63.575 63.769 -0.194 RESID 81 (S): H 8.225 8.225 7.872 0.353 RESID 82 (Y): N 121.997 121.997 123.009 -1.012 RESID 82 (Y): HA 4.447 4.447 4.433 0.014 RESID 82 (Y): CA 55.885 55.885 57.788 -1.903 RESID 82 (Y): CB 37.838 37.838 37.245 0.593 RESID 82 (Y): H 8.378 8.378 7.791 0.587 RESID 83 (W): N 120.268 120.268 122.333 -2.065 RESID 83 (W): CA 57.393 57.393 61.888 -4.495 RESID 83 (W): CB 28.894 28.894 29.171 -0.277 RESID 83 (W): H 8.546 8.546 8.785 -0.239 RESID 84 (N): HA 4.220 4.220 4.071 0.149 RESID 84 (N): CA 56.629 56.629 56.242 0.387 RESID 84 (N): CB 39.065 39.065 38.043 1.022 RESID 85 (L): HA 4.046 4.046 4.278 -0.232 RESID 85 (L): CA 58.142 58.142 56.709 1.433 RESID 85 (L): CB 41.692 41.692 42.100 -0.408 RESID 86 (I): N 117.000 117.000 119.849 -2.849 RESID 86 (I): HA 3.446 3.446 3.401 0.045 RESID 86 (I): CA 61.283 61.283 63.617 -2.334 RESID 86 (I): CB 34.412 34.412 36.093 -1.681 RESID 86 (I): H 7.882 7.882 7.567 0.315 RESID 87 (K): HA 3.226 3.226 3.761 -0.535 RESID 87 (K): CA 59.996 59.996 58.867 1.129 RESID 87 (K): CB 31.050 31.050 31.485 -0.435 RESID 88 (E): N 116.404 116.404 117.175 -0.771 RESID 88 (E): HA 3.847 3.847 4.325 -0.478 RESID 88 (E): CA 58.911 58.911 58.043 0.868 RESID 88 (E): CB 28.969 28.969 29.114 -0.145 RESID 88 (E): H 7.689 7.689 7.583 0.106 RESID 89 (L): N 118.193 118.193 120.629 -2.436 RESID 89 (L): HA 3.889 3.889 4.110 -0.221 RESID 89 (L): CA 57.963 57.963 56.480 1.483 RESID 89 (L): CB 41.300 41.300 41.947 -0.647 RESID 89 (L): H 7.415 7.415 7.476 -0.061 RESID 90 (I): N 115.471 115.471 120.081 -4.610 RESID 90 (I): HA 3.418 3.418 3.646 -0.228 RESID 90 (I): CA 64.908 64.908 64.069 0.840 RESID 90 (I): CB 37.594 37.594 37.624 -0.030 RESID 90 (I): H 7.718 7.718 7.438 0.280 RESID 91 (D): HA 3.720 3.720 4.524 -0.804 RESID 91 (D): CA 57.664 57.664 56.762 0.902 RESID 91 (D): CB 40.532 40.532 40.227 0.305 RESID 92 (K): N 119.253 119.253 118.688 0.565 RESID 92 (K): CA 58.897 58.897 57.045 1.852 RESID 92 (K): CB 31.988 31.988 32.097 -0.109 RESID 92 (K): H 7.869 7.869 7.565 0.304 RESID 93 (K): HA 4.531 4.531 4.017 0.514 RESID 93 (K): CA 55.258 55.258 58.364 -3.106 RESID 93 (K): CB 32.169 32.169 32.053 0.116 RESID 94 (E): N 116.729 116.729 120.553 -3.824 RESID 94 (E): HA 4.133 4.133 4.071 0.062 RESID 94 (E): CA 59.319 59.319 59.033 0.286 RESID 94 (E): CB 27.375 27.375 29.215 -1.840 RESID 94 (E): H 8.393 8.393 8.044 0.349 RESID 95 (V): N 121.696 121.696 117.515 4.181 RESID 95 (V): HA 4.482 4.482 3.825 0.657 RESID 95 (V): CA 66.721 66.721 63.496 3.225 RESID 95 (V): CB 33.894 33.894 32.416 1.478 RESID 95 (V): H 7.923 7.923 7.533 0.390 RESID 97 (P): HA 4.358 4.358 4.768 -0.410 RESID 97 (P): CA 62.607 62.607 62.299 0.308 RESID 97 (P): CB 31.874 31.874 32.828 -0.954 RESID 98 (Q): N 117.731 117.731 118.818 -1.087 RESID 98 (Q): HA 3.925 3.925 4.085 -0.160 RESID 98 (Q): CA 58.608 58.608 58.210 0.398 RESID 98 (Q): CB 28.521 28.521 27.918 0.603 RESID 98 (Q): H 8.359 8.359 8.427 -0.068 RESID 99 (V): N 121.326 121.326 118.082 3.244 RESID 99 (V): HA 3.420 3.420 3.755 -0.335 RESID 99 (V): CA 66.404 66.404 65.952 0.452 RESID 99 (V): CB 31.619 31.619 31.459 0.160 RESID 99 (V): H 7.901 7.901 8.245 -0.344 RESID 100 (M): N 120.447 120.447 116.246 4.201 RESID 100 (M): HA 3.812 3.812 4.207 -0.395 RESID 100 (M): CA 59.297 59.297 58.258 1.039 RESID 100 (M): CB 32.099 32.099 33.170 -1.071 RESID 100 (M): H 7.509 7.509 7.442 0.067 RESID 101 (A): N 119.458 119.458 121.890 -2.432 RESID 101 (A): HA 4.210 4.210 4.183 0.027 RESID 101 (A): CA 54.752 54.752 54.707 0.045 RESID 101 (A): CB 17.521 17.521 18.307 -0.786 RESID 101 (A): H 7.889 7.889 7.621 0.268 RESID 102 (A): N 119.627 119.627 121.183 -1.556 RESID 102 (A): HA 3.993 3.993 4.108 -0.115 RESID 102 (A): CA 54.888 54.888 54.578 0.310 RESID 102 (A): CB 17.344 17.344 18.385 -1.041 RESID 102 (A): H 7.563 7.563 8.305 -0.742 RESID 103 (V): N 122.690 122.690 117.631 5.059 RESID 103 (V): HA 4.073 4.073 4.012 0.061 RESID 103 (V): CA 61.685 61.685 64.545 -2.860 RESID 103 (V): CB 33.222 33.222 31.953 1.269 RESID 103 (V): H 8.828 8.828 7.710 1.118 RESID 104 (A): N 128.041 128.041 119.937 8.104 RESID 104 (A): HA 4.269 4.269 4.267 0.002 RESID 104 (A): CA 52.141 52.141 53.521 -1.380 RESID 104 (A): CB 18.940 18.940 17.922 1.018 RESID 104 (A): H 8.367 8.367 7.522 0.845 RESID 105 (Q): N 120.265 120.265 116.077 4.188 RESID 105 (Q): CA 56.931 56.931 56.620 0.311 RESID 105 (Q): CB 29.020 29.020 30.916 -1.896 RESID 105 (Q): H 8.356 8.356 7.545 0.811 RESID 106 (T): HA 4.320 4.320 4.091 0.229 RESID 106 (T): CA 61.346 61.346 64.264 -2.918 RESID 106 (T): CB 69.293 69.293 69.536 -0.243 RESID 107 (E): N 122.706 122.706 117.516 5.190 RESID 107 (E): HA 4.182 4.182 4.016 0.166 RESID 107 (E): CA 56.576 56.576 56.881 -0.305 RESID 107 (E): CB 29.936 29.936 29.072 0.864 RESID 107 (E): H 8.404 8.404 7.761 0.643 RESID 108 (E): N 122.034 122.034 122.096 -0.062 RESID 108 (E): HA 4.161 4.161 4.057 0.104 RESID 108 (E): CA 56.649 56.649 58.550 -1.901 RESID 108 (E): CB 29.676 29.676 30.118 -0.442 RESID 108 (E): H 7.341 7.341 8.529 -1.188 RESID 109 (I): N 122.151 122.151 119.307 2.844 RESID 109 (I): HA 4.047 4.047 3.796 0.251 RESID 109 (I): CA 61.565 61.565 61.893 -0.328 RESID 109 (I): CB 38.104 38.104 36.712 1.391 RESID 109 (I): H 8.058 8.058 8.155 -0.097 RESID 110 (L): N 122.427 122.427 115.389 7.038 RESID 110 (L): HA 4.276 4.276 4.054 0.222 RESID 110 (L): CA 55.151 55.151 55.531 -0.380 RESID 110 (L): CB 32.255 32.255 39.166 -6.911 RESID 110 (L): H 8.194 8.194 7.817 0.377 RESID 111 (K): HA 4.247 4.247 4.358 -0.111 RESID 111 (K): CA 56.137 56.137 54.580 1.557 RESID 111 (K): CB 32.569 32.569 32.279 0.290 RESID 112 (S): N 116.453 116.453 120.740 -4.287 RESID 112 (S): HA 4.175 4.175 4.239 -0.064 RESID 112 (S): CA 58.311 58.311 61.334 -3.023 RESID 112 (S): CB 63.441 63.441 63.762 -0.321 RESID 112 (S): H 8.204 8.204 8.467 -0.263 RESID 113 (N): N 119.747 119.747 114.197 5.550 RESID 113 (N): HA 4.644 4.644 4.846 -0.202 RESID 113 (N): CA 53.645 53.645 52.499 1.145 RESID 113 (N): CB 38.646 38.646 39.290 -0.644 RESID 113 (N): H 7.944 7.944 7.478 0.466 RESID 114 (S): N 115.433 115.433 113.331 2.102 RESID 114 (S): HA 4.336 4.336 4.251 0.085 RESID 114 (S): CA 58.711 58.711 59.984 -1.273 RESID 114 (S): CB 63.308 63.308 62.769 0.539 RESID 114 (S): H 7.962 7.962 8.709 -0.747 RESID 115 (Q): N 121.682 121.682 120.229 1.453 RESID 115 (Q): HA 4.274 4.274 4.315 -0.041 RESID 115 (Q): CA 56.193 56.193 57.806 -1.613 RESID 115 (Q): CB 28.807 28.807 29.740 -0.933 RESID 115 (Q): H 8.207 8.207 7.983 0.224 RESID 116 (T): N 114.715 114.715 109.031 5.684 RESID 116 (T): HA 4.225 4.225 4.321 -0.096 RESID 116 (T): CA 62.109 62.109 61.282 0.827 RESID 116 (T): CB 69.336 69.336 69.337 -0.001 RESID 116 (T): H 8.062 8.062 7.462 0.600 RESID 117 (D): N 122.602 122.602 120.529 2.073 RESID 117 (D): HA 4.568 4.568 4.429 0.139 RESID 117 (D): CA 54.204 54.204 54.990 -0.786 RESID 117 (D): CB 40.665 40.665 39.887 0.778 RESID 117 (D): H 8.065 8.065 8.663 -0.598 RESID 118 (L): N 122.140 122.140 121.004 1.136 RESID 118 (L): HA 4.155 4.155 4.044 0.111 RESID 118 (L): CA 55.423 55.423 53.525 1.898 RESID 118 (L): CB 41.873 41.873 39.728 2.145 RESID 118 (L): H 8.085 8.085 7.470 0.615 RESID 119 (E): N 119.672 119.672 121.175 -1.503 RESID 119 (E): HA 4.068 4.068 3.651 0.417 RESID 119 (E): CA 56.565 56.565 56.502 0.063 RESID 119 (E): CB 29.572 29.572 28.642 0.930 RESID 119 (E): H 8.143 8.143 8.018 0.125 RESID 120 (H): N 118.301 118.301 120.337 -2.036 RESID 120 (H): CA 55.883 55.883 55.693 0.190 RESID 120 (H): CB 29.270 29.270 31.054 -1.784 RESID 120 (H): H 8.107 8.107 8.205 -0.098 RESID 121 (H): HA 4.008 4.008 4.852 -0.844 RESID 121 (H): CA 55.166 55.166 55.586 -0.420 RESID 121 (H): CB 28.759 28.759 30.284 -1.525 RESID 122 (H): N 122.407 122.407 116.400 6.007 RESID 122 (H): HA 4.218 4.218 5.014 -0.796 RESID 122 (H): CA 56.081 56.081 54.360 1.721 RESID 122 (H): CB 29.371 29.371 32.408 -3.037 RESID 122 (H): H 8.489 8.489 8.187 0.302 RESID 123 (H): N 122.868 122.868 121.969 0.899 RESID 123 (H): HA 4.387 4.387 4.387 -0.000 RESID 123 (H): CA 56.310 56.310 56.347 -0.037 RESID 123 (H): CB 29.502 29.502 29.856 -0.354 RESID 123 (H): H 8.596 8.596 8.918 -0.322 RESID 124 (H): N 123.734 123.734 124.325 -0.591 RESID 124 (H): HA 4.557 4.557 5.046 -0.489 RESID 124 (H): CA 55.385 55.385 53.947 1.438 RESID 124 (H): CB 29.358 29.358 29.130 0.228 RESID 124 (H): H 8.255 8.255 8.296 -0.041 N HA C CA CB H RESID 4 (E): -0.860 0.434 ----- 0.075 -0.323 -1.322 RESID 5 (L): -6.782 -0.460 ----- -0.580 -1.174 0.464 RESID 6 (S): -4.224 -0.065 ----- -2.022 0.647 0.091 RESID 7 (Q): -3.724 -0.254 ----- 0.289 0.041 0.923 RESID 8 (H): ----- -0.602 ----- -0.556 -0.944 ----- RESID 9 (E): 0.691 -0.415 ----- 1.647 -0.151 -0.764 RESID 10 (R): -1.437 0.070 ----- -1.303 -1.028 0.893 RESID 11 (Y): 2.571 -0.107 ----- -0.758 -0.335 -0.727 RESID 12 (V): -0.692 -0.629 ----- 0.298 -0.620 0.573 RESID 13 (E): -0.304 0.143 ----- -0.092 -0.162 0.335 RESID 14 (Q): -0.336 -0.400 ----- 1.054 1.369 -0.524 RESID 15 (L): 1.364 -0.166 ----- 0.892 -0.457 -0.074 RESID 16 (K): ----- -0.173 ----- -0.058 -0.142 ----- RESID 17 (Q): -0.928 -0.183 ----- -0.291 -0.691 -0.058 RESID 18 (A): -2.762 -0.380 ----- 0.018 -1.246 0.217 RESID 19 (L): -1.313 -0.312 ----- 0.660 -1.069 -0.324 RESID 20 (K): -3.973 -0.106 ----- 0.035 -1.933 0.182 RESID 21 (T): 4.356 -0.106 ----- -0.012 0.420 -0.584 RESID 22 (R): -1.357 -0.180 ----- -1.537 -1.834 -0.280 RESID 23 (G): 1.943 ----- ----- 0.952 ----- 0.270 RESID 24 (V): -5.000 0.253 ----- -1.316 3.212 -0.170 RESID 25 (K): 8.118 0.370 ----- -1.732 -0.010 0.354 RESID 26 (V): 1.377 -0.172 ----- -1.153 0.335 -1.113 RESID 27 (K): -2.545 -0.078 ----- 0.141 -2.862 0.531 RESID 28 (Y): ----- -0.447 ----- -2.335 2.049 ----- RESID 29 (A): -6.543 -0.485 ----- -0.041 -0.712 -0.460 RESID 30 (D): -1.559 -0.218 ----- 0.225 0.497 -1.967 RESID 31 (L): 3.688 -0.788 ----- 0.113 -1.419 -0.200 RESID 32 (L): 4.163 -0.616 ----- 0.163 -1.524 0.778 RESID 33 (K): -2.147 0.132 ----- -0.539 -0.225 -0.510 RESID 34 (F): -2.950 ----- ----- -4.940 2.189 -0.723 RESID 35 (F): ----- -0.283 ----- -0.638 -2.233 ----- RESID 36 (D): 0.682 -0.355 ----- -0.663 -1.447 -0.519 RESID 37 (F): 1.173 -0.040 ----- -1.492 0.849 -0.457 RESID 38 (V): 0.183 -0.423 ----- 0.985 -0.187 0.568 RESID 39 (K): ----- -0.378 ----- -0.205 -0.134 ----- RESID 40 (D): ----- 0.107 ----- 0.590 -0.438 ----- RESID 41 (I): 7.751 -0.248 ----- -0.927 -0.282 1.176 RESID 42 (C): -0.317 ----- ----- 0.405 -0.529 -0.249 RESID 43 (P): ----- 0.320 ----- 0.564 -0.188 ----- RESID 44 (W): -2.986 -0.232 ----- -0.924 -1.319 -0.344 RESID 45 (F): 9.098 -0.887 ----- 7.839 -2.314 -0.187 RESID 46 (P): ----- -0.441 ----- 0.774 -1.360 ----- RESID 47 (Q): -3.183 -0.224 ----- 0.353 0.001 -1.795 RESID 48 (E): -1.563 -0.165 ----- 1.416 -1.136 -0.454 RESID 49 (G): -2.856 ----- ----- 1.475 ----- -0.681 RESID 50 (T): 0.814 -0.149 ----- 1.020 0.036 0.187 RESID 51 (I): ----- 0.110 ----- -2.175 -3.659 ----- RESID 52 (D): -0.265 -0.179 ----- -1.323 -1.784 -0.911 RESID 53 (I): -0.320 -0.396 ----- -0.327 -2.316 -0.010 RESID 54 (K): 1.427 -0.072 ----- -0.354 -0.612 -0.372 RESID 55 (R): 2.595 0.204 ----- 0.919 0.271 0.915 RESID 56 (W): -1.995 0.372 ----- -0.944 0.917 0.987 RESID 57 (R): 3.170 1.532 ----- 1.153 -0.188 1.103 RESID 58 (R): 2.430 ----- ----- 0.178 -0.410 0.002 RESID 59 (V): ----- -0.001 ----- 0.080 -0.570 0.432 RESID 60 (G): -0.100 ----- ----- -0.942 ----- -0.559 RESID 61 (D): 1.324 -0.274 ----- 0.150 -1.074 0.677 RESID 62 (C): 2.578 0.084 ----- -0.851 -0.054 0.124 RESID 63 (F): -0.637 -0.053 ----- -2.906 -2.249 0.414 RESID 64 (Q): -1.136 0.158 ----- 0.166 0.136 -0.069 RESID 65 (D): -2.668 0.082 ----- -0.128 -1.305 -0.119 RESID 66 (Y): 1.614 0.484 ----- -0.739 0.071 -0.546 RESID 67 (Y): 4.697 0.316 ----- 0.157 0.469 0.826 RESID 68 (N): 2.223 -0.265 ----- -0.117 -0.187 0.309 RESID 69 (T): -0.118 -0.313 ----- 0.907 0.753 -0.329 RESID 70 (F): -2.413 0.456 ----- -0.319 2.146 1.065 RESID 71 (G): 3.039 ----- ----- 0.173 ----- 0.403 RESID 72 (P): ----- -0.090 ----- 0.988 0.734 ----- RESID 73 (E): -6.406 -0.241 ----- 1.318 -1.312 0.350 RESID 74 (K): -2.386 0.179 ----- -2.536 1.271 -0.850 RESID 75 (V): -1.799 -0.165 ----- 1.983 -0.626 -0.440 RESID 76 (P): ----- -0.079 ----- -0.866 -0.824 ----- RESID 77 (V): -0.321 -0.330 ----- 1.776 -0.570 -0.338 RESID 78 (I): ----- -0.042 ----- -2.955 0.082 0.356 RESID 79 (A): 1.099 -0.175 ----- 0.565 -0.646 0.139 RESID 80 (F): -0.011 -0.157 ----- 1.256 -1.781 -0.560 RESID 81 (S): 0.916 -0.263 ----- -0.518 -0.194 0.353 RESID 82 (Y): -1.012 0.014 ----- -1.903 0.593 0.587 RESID 83 (W): -2.065 ----- ----- -4.495 -0.277 -0.239 RESID 84 (N): ----- 0.149 ----- 0.387 1.022 ----- RESID 85 (L): ----- -0.232 ----- 1.433 -0.408 ----- RESID 86 (I): -2.849 0.045 ----- -2.334 -1.681 0.315 RESID 87 (K): ----- -0.535 ----- 1.129 -0.435 ----- RESID 88 (E): -0.771 -0.478 ----- 0.868 -0.145 0.106 RESID 89 (L): -2.436 -0.221 ----- 1.483 -0.647 -0.061 RESID 90 (I): -4.610 -0.228 ----- 0.840 -0.030 0.280 RESID 91 (D): ----- -0.804 ----- 0.902 0.305 ----- RESID 92 (K): 0.565 ----- ----- 1.852 -0.109 0.304 RESID 93 (K): ----- 0.514 ----- -3.106 0.116 ----- RESID 94 (E): -3.824 0.062 ----- 0.286 -1.840 0.349 RESID 95 (V): 4.181 0.657 ----- 3.225 1.478 0.390 RESID 97 (P): ----- -0.410 ----- 0.308 -0.954 ----- RESID 98 (Q): -1.087 -0.160 ----- 0.398 0.603 -0.068 RESID 99 (V): 3.244 -0.335 ----- 0.452 0.160 -0.344 RESID 100 (M): 4.201 -0.395 ----- 1.039 -1.071 0.067 RESID 101 (A): -2.432 0.027 ----- 0.045 -0.786 0.268 RESID 102 (A): -1.556 -0.115 ----- 0.310 -1.041 -0.742 RESID 103 (V): 5.059 0.061 ----- -2.860 1.269 1.118 RESID 104 (A): 8.104 0.002 ----- -1.380 1.018 0.845 RESID 105 (Q): 4.188 ----- ----- 0.311 -1.896 0.811 RESID 106 (T): ----- 0.229 ----- -2.918 -0.243 ----- RESID 107 (E): 5.190 0.166 ----- -0.305 0.864 0.643 RESID 108 (E): -0.062 0.104 ----- -1.901 -0.442 -1.188 RESID 109 (I): 2.844 0.251 ----- -0.328 1.391 -0.097 RESID 110 (L): 7.038 0.222 ----- -0.380 -6.911 0.377 RESID 111 (K): ----- -0.111 ----- 1.557 0.290 ----- RESID 112 (S): -4.287 -0.064 ----- -3.023 -0.321 -0.263 RESID 113 (N): 5.550 -0.202 ----- 1.145 -0.644 0.466 RESID 114 (S): 2.102 0.085 ----- -1.273 0.539 -0.747 RESID 115 (Q): 1.453 -0.041 ----- -1.613 -0.933 0.224 RESID 116 (T): 5.684 -0.096 ----- 0.827 -0.001 0.600 RESID 117 (D): 2.073 0.139 ----- -0.786 0.778 -0.598 RESID 118 (L): 1.136 0.111 ----- 1.898 2.145 0.615 RESID 119 (E): -1.503 0.417 ----- 0.063 0.930 0.125 RESID 120 (H): -2.036 ----- ----- 0.190 -1.784 -0.098 RESID 121 (H): ----- -0.844 ----- -0.420 -1.525 ----- RESID 122 (H): 6.007 -0.796 ----- 1.721 -3.037 0.302 RESID 123 (H): 0.899 -0.000 ----- -0.037 -0.354 -0.322 RESID 124 (H): -0.591 -0.489 ----- 1.438 0.228 -0.041 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 99 Average Difference: -0.350 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 114 Average Difference: 0.105 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 121 Average Difference: 0.092 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 117 Average Difference: 0.396 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 101 Average Difference: -0.012 +/- 0.618 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.225 2.135 RESID 3 (Q): HA 3.888 3.888 4.407 -0.519 RESID 3 (Q): CA 58.742 58.742 56.678 2.064 RESID 3 (Q): CB 28.383 28.383 28.930 -0.548 RESID 3 (Q): H 9.398 9.398 8.456 0.942 RESID 4 (E): N 119.689 119.689 119.984 -0.295 RESID 4 (E): HA 4.674 4.674 4.174 0.500 RESID 4 (E): CA 57.807 57.807 58.219 -0.412 RESID 4 (E): CB 28.700 28.700 28.942 -0.242 RESID 4 (E): H 7.464 7.464 8.863 -1.399 RESID 5 (L): N 114.872 114.872 122.076 -7.204 RESID 5 (L): HA 3.701 3.701 4.151 -0.450 RESID 5 (L): CA 57.738 57.738 57.904 -0.166 RESID 5 (L): CB 40.815 40.815 41.990 -1.175 RESID 5 (L): H 8.206 8.206 7.616 0.590 RESID 6 (S): N 109.762 109.762 113.533 -3.771 RESID 6 (S): HA 4.092 4.092 4.131 -0.039 RESID 6 (S): CA 60.415 60.415 62.063 -1.648 RESID 6 (S): CB 63.391 63.391 62.488 0.903 RESID 6 (S): H 8.253 8.253 8.334 -0.081 RESID 7 (Q): N 117.498 117.498 122.801 -5.303 RESID 7 (Q): HA 3.955 3.955 4.127 -0.172 RESID 7 (Q): CA 58.425 58.425 58.386 0.039 RESID 7 (Q): CB 28.739 28.739 28.746 -0.007 RESID 7 (Q): H 8.673 8.673 7.818 0.855 RESID 8 (H): HA 3.797 3.797 4.131 -0.334 RESID 8 (H): CA 59.055 59.055 60.149 -1.094 RESID 8 (H): CB 29.109 29.109 30.116 -1.007 RESID 9 (E): N 120.354 120.354 119.355 0.999 RESID 9 (E): HA 3.959 3.959 4.364 -0.405 RESID 9 (E): CA 60.258 60.258 58.809 1.449 RESID 9 (E): CB 29.227 29.227 29.439 -0.213 RESID 9 (E): H 7.690 7.690 8.495 -0.805 RESID 10 (R): N 118.753 118.753 120.292 -1.539 RESID 10 (R): HA 4.099 4.099 4.076 0.023 RESID 10 (R): CA 58.221 58.221 59.661 -1.440 RESID 10 (R): CB 29.095 29.095 30.295 -1.200 RESID 10 (R): H 8.928 8.928 8.064 0.864 RESID 11 (Y): N 121.288 121.288 119.146 2.142 RESID 11 (Y): HA 4.189 4.189 4.315 -0.126 RESID 11 (Y): CA 61.236 61.236 60.874 0.362 RESID 11 (Y): CB 37.861 37.861 38.221 -0.360 RESID 11 (Y): H 7.562 7.562 8.818 -1.256 RESID 12 (V): N 119.304 119.304 119.894 -0.590 RESID 12 (V): HA 3.083 3.083 3.620 -0.537 RESID 12 (V): CA 66.835 66.835 66.468 0.367 RESID 12 (V): CB 31.099 31.099 31.331 -0.232 RESID 12 (V): H 8.075 8.075 7.804 0.271 RESID 13 (E): N 119.685 119.685 120.156 -0.471 RESID 13 (E): HA 4.155 4.155 4.027 0.128 RESID 13 (E): CA 59.425 59.425 59.505 -0.080 RESID 13 (E): CB 29.188 29.188 29.261 -0.073 RESID 13 (E): H 8.278 8.278 7.925 0.353 RESID 14 (Q): N 119.682 119.682 119.948 -0.266 RESID 14 (Q): HA 3.656 3.656 3.998 -0.342 RESID 14 (Q): CA 59.969 59.969 59.017 0.952 RESID 14 (Q): CB 29.673 29.673 28.293 1.380 RESID 14 (Q): H 7.653 7.653 8.201 -0.548 RESID 15 (L): N 121.000 121.000 118.500 2.500 RESID 15 (L): HA 3.921 3.921 3.960 -0.039 RESID 15 (L): CA 58.455 58.455 57.094 1.361 RESID 15 (L): CB 40.760 40.760 40.931 -0.171 RESID 15 (L): H 8.402 8.402 8.489 -0.087 RESID 16 (K): HA 3.696 3.696 3.839 -0.143 RESID 16 (K): CA 60.258 60.258 60.393 -0.135 RESID 16 (K): CB 32.135 32.135 32.276 -0.141 RESID 17 (Q): N 117.558 117.558 118.374 -0.816 RESID 17 (Q): HA 3.887 3.887 4.030 -0.143 RESID 17 (Q): CA 58.442 58.442 58.688 -0.246 RESID 17 (Q): CB 28.045 28.045 28.648 -0.603 RESID 17 (Q): H 7.849 7.849 8.022 -0.173 RESID 18 (A): N 120.288 120.288 122.864 -2.576 RESID 18 (A): HA 3.788 3.788 4.119 -0.331 RESID 18 (A): CA 54.893 54.893 54.741 0.152 RESID 18 (A): CB 17.396 17.396 18.528 -1.132 RESID 18 (A): H 8.504 8.504 8.005 0.499 RESID 19 (L): N 116.974 116.974 118.478 -1.504 RESID 19 (L): HA 3.759 3.759 4.034 -0.275 RESID 19 (L): CA 57.552 57.552 56.933 0.619 RESID 19 (L): CB 40.693 40.693 41.848 -1.155 RESID 19 (L): H 8.143 8.143 8.281 -0.138 RESID 20 (K): N 117.776 117.776 121.740 -3.964 RESID 20 (K): HA 3.955 3.955 4.069 -0.114 RESID 20 (K): CA 59.544 59.544 59.511 0.033 RESID 20 (K): CB 30.486 30.486 32.438 -1.952 RESID 20 (K): H 8.340 8.340 8.188 0.152 RESID 21 (T): N 116.373 116.373 111.366 5.007 RESID 21 (T): HA 4.107 4.107 4.183 -0.076 RESID 21 (T): CA 64.611 64.611 64.307 0.304 RESID 21 (T): CB 68.811 68.811 68.549 0.262 RESID 21 (T): H 7.302 7.302 7.956 -0.654 RESID 22 (R): N 118.647 118.647 119.569 -0.922 RESID 22 (R): HA 4.362 4.362 4.435 -0.073 RESID 22 (R): CA 54.065 54.065 55.797 -1.732 RESID 22 (R): CB 29.528 29.528 30.989 -1.461 RESID 22 (R): H 7.290 7.290 7.819 -0.529 RESID 23 (G): N 108.637 108.637 107.749 0.888 RESID 23 (G): CA 46.112 46.112 45.692 0.420 RESID 23 (G): H 7.881 7.881 7.699 0.182 RESID 24 (V): N 117.390 117.390 123.131 -5.741 RESID 24 (V): HA 4.014 4.014 3.784 0.230 RESID 24 (V): CA 61.668 61.668 62.997 -1.329 RESID 24 (V): CB 32.372 32.372 29.078 3.294 RESID 24 (V): H 7.333 7.333 7.485 -0.152 RESID 25 (K): N 127.322 127.322 118.711 8.611 RESID 25 (K): HA 4.332 4.332 3.879 0.453 RESID 25 (K): CA 55.762 55.762 57.717 -1.955 RESID 25 (K): CB 31.761 31.761 31.674 0.087 RESID 25 (K): H 8.722 8.722 8.223 0.499 RESID 26 (V): N 120.568 120.568 118.976 1.592 RESID 26 (V): HA 4.078 4.078 4.190 -0.112 RESID 26 (V): CA 60.665 60.665 61.328 -0.663 RESID 26 (V): CB 33.647 33.647 33.724 -0.077 RESID 26 (V): H 7.119 7.119 8.027 -0.908 RESID 27 (K): N 125.675 125.675 125.432 0.243 RESID 27 (K): HA 4.326 4.326 4.474 -0.148 RESID 27 (K): CA 55.411 55.411 55.411 0.000 RESID 27 (K): CB 31.959 31.959 34.431 -2.471 RESID 27 (K): H 8.570 8.570 8.019 0.551 RESID 28 (Y): HA 4.017 4.017 4.514 -0.497 RESID 28 (Y): CA 56.412 56.412 58.681 -2.269 RESID 28 (Y): CB 40.840 40.840 39.222 1.618 RESID 29 (A): N 120.743 120.743 128.479 -7.736 RESID 29 (A): HA 3.668 3.668 4.151 -0.483 RESID 29 (A): CA 54.678 54.678 55.072 -0.394 RESID 29 (A): CB 18.000 18.000 19.128 -1.128 RESID 29 (A): H 8.323 8.323 8.809 -0.486 RESID 30 (D): N 117.202 117.202 116.560 0.642 RESID 30 (D): HA 4.281 4.281 4.495 -0.213 RESID 30 (D): CA 56.553 56.553 56.808 -0.255 RESID 30 (D): CB 39.807 39.807 39.299 0.508 RESID 30 (D): H 6.872 6.872 8.781 -1.909 RESID 31 (L): N 122.273 122.273 120.520 1.753 RESID 31 (L): HA 3.546 3.546 4.422 -0.876 RESID 31 (L): CA 56.725 56.725 56.972 -0.247 RESID 31 (L): CB 40.658 40.658 42.250 -1.592 RESID 31 (L): H 7.433 7.433 7.478 -0.045 RESID 32 (L): N 123.376 123.376 118.732 4.644 RESID 32 (L): HA 3.615 3.615 4.292 -0.677 RESID 32 (L): CA 58.096 58.096 57.637 0.459 RESID 32 (L): CB 40.542 40.542 41.859 -1.317 RESID 32 (L): H 8.727 8.727 7.888 0.839 RESID 33 (K): N 118.078 118.078 120.385 -2.307 RESID 33 (K): HA 4.213 4.213 4.592 -0.379 RESID 33 (K): CA 59.098 59.098 59.259 -0.161 RESID 33 (K): CB 31.890 31.890 31.912 -0.022 RESID 33 (K): H 7.149 7.149 7.714 -0.565 RESID 34 (F): N 117.398 117.398 120.730 -3.332 RESID 34 (F): CA 56.695 56.695 61.486 -4.791 RESID 34 (F): CB 41.219 41.219 38.960 2.259 RESID 34 (F): H 7.633 7.633 8.369 -0.736 RESID 35 (F): HA 3.793 3.793 4.132 -0.339 RESID 35 (F): CA 61.592 61.592 62.050 -0.458 RESID 35 (F): CB 37.014 37.014 39.417 -2.403 RESID 36 (D): N 120.136 120.136 119.386 0.750 RESID 36 (D): HA 4.096 4.096 4.486 -0.390 RESID 36 (D): CA 56.941 56.941 57.082 -0.141 RESID 36 (D): CB 39.104 39.104 40.266 -1.161 RESID 36 (D): H 8.330 8.330 8.925 -0.595 RESID 37 (F): N 121.883 121.883 120.735 1.148 RESID 37 (F): HA 4.258 4.258 4.459 -0.201 RESID 37 (F): CA 59.698 59.698 61.471 -1.773 RESID 37 (F): CB 40.185 40.185 39.445 0.740 RESID 37 (F): H 7.794 7.794 8.292 -0.498 RESID 38 (V): N 118.525 118.525 119.384 -0.859 RESID 38 (V): HA 3.039 3.039 3.596 -0.557 RESID 38 (V): CA 66.882 66.882 66.554 0.328 RESID 38 (V): CB 30.688 30.688 31.616 -0.928 RESID 38 (V): H 8.262 8.262 7.943 0.319 RESID 39 (K): HA 3.456 3.456 4.040 -0.584 RESID 39 (K): CA 59.054 59.054 59.164 -0.110 RESID 39 (K): CB 31.696 31.696 32.081 -0.385 RESID 40 (D): HA 4.445 4.445 4.635 -0.190 RESID 40 (D): CA 56.985 56.985 56.242 0.743 RESID 40 (D): CB 40.692 40.692 41.762 -1.070 RESID 41 (I): N 120.641 120.641 119.583 1.058 RESID 41 (I): HA 4.025 4.025 3.827 0.198 RESID 41 (I): CA 61.652 61.652 64.834 -3.182 RESID 41 (I): CB 38.064 38.064 38.806 -0.742 RESID 41 (I): H 8.788 8.788 8.056 0.732 RESID 42 (C): N 117.896 117.896 115.425 2.471 RESID 42 (C): CA 56.172 56.172 55.805 0.367 RESID 42 (C): CB 28.324 28.324 28.915 -0.591 RESID 42 (C): H 7.180 7.180 7.557 -0.377 RESID 43 (P): HA 4.315 4.315 4.297 0.018 RESID 43 (P): CA 65.003 65.003 64.863 0.140 RESID 43 (P): CB 30.715 30.715 31.620 -0.905 RESID 44 (W): N 113.823 113.823 116.103 -2.280 RESID 44 (W): HA 4.305 4.305 4.329 -0.024 RESID 44 (W): CA 55.398 55.398 57.124 -1.726 RESID 44 (W): CB 27.811 27.811 28.913 -1.102 RESID 44 (W): H 6.591 6.591 7.995 -1.404 RESID 45 (F): N 123.100 123.100 116.403 6.697 RESID 45 (F): HA 4.001 4.001 5.038 -1.037 RESID 45 (F): CA 62.809 62.809 54.621 8.188 RESID 45 (F): CB 34.935 34.935 38.560 -3.625 RESID 45 (F): H 7.239 7.239 7.556 -0.317 RESID 46 (P): HA 4.012 4.012 4.243 -0.231 RESID 46 (P): CA 64.531 64.531 65.012 -0.481 RESID 46 (P): CB 30.487 30.487 31.694 -1.207 RESID 47 (Q): N 114.502 114.502 117.875 -3.373 RESID 47 (Q): HA 3.937 3.937 4.067 -0.130 RESID 47 (Q): CA 58.404 58.404 58.401 0.003 RESID 47 (Q): CB 28.320 28.320 27.198 1.122 RESID 47 (Q): H 6.518 6.518 8.684 -2.166 RESID 48 (E): N 117.358 117.358 118.080 -0.722 RESID 48 (E): HA 4.038 4.038 4.215 -0.177 RESID 48 (E): CA 58.172 58.172 56.593 1.579 RESID 48 (E): CB 28.954 28.954 30.232 -1.278 RESID 48 (E): H 7.318 7.318 7.999 -0.681 RESID 49 (G): N 105.534 105.534 108.510 -2.976 RESID 49 (G): CA 47.303 47.303 45.894 1.409 RESID 49 (G): H 7.296 7.296 7.669 -0.373 RESID 50 (T): N 114.069 114.069 112.648 1.421 RESID 50 (T): HA 4.234 4.234 4.390 -0.156 RESID 50 (T): CA 61.683 61.683 60.232 1.451 RESID 50 (T): CB 70.718 70.718 70.826 -0.108 RESID 50 (T): H 7.597 7.597 7.630 -0.033 RESID 51 (I): HA 4.125 4.125 4.254 -0.129 RESID 51 (I): CA 59.870 59.870 60.508 -0.638 RESID 51 (I): CB 35.288 35.288 39.111 -3.823 RESID 52 (D): N 121.791 121.791 126.052 -4.261 RESID 52 (D): HA 4.623 4.623 4.777 -0.154 RESID 52 (D): CA 51.732 51.732 52.682 -0.951 RESID 52 (D): CB 42.461 42.461 43.925 -1.464 RESID 52 (D): H 7.168 7.168 8.254 -1.086 RESID 53 (I): N 119.537 119.537 117.527 2.010 RESID 53 (I): HA 4.135 4.135 4.557 -0.422 RESID 53 (I): CA 61.796 61.796 61.904 -0.108 RESID 53 (I): CB 37.815 37.815 40.071 -2.256 RESID 53 (I): H 8.336 8.336 8.451 -0.115 RESID 54 (K): N 123.592 123.592 122.094 1.498 RESID 54 (K): HA 4.105 4.105 4.195 -0.090 RESID 54 (K): CA 59.972 59.972 59.299 0.673 RESID 54 (K): CB 31.748 31.748 32.062 -0.314 RESID 54 (K): H 8.104 8.104 8.106 -0.002 RESID 55 (R): N 120.511 120.511 118.862 1.649 RESID 55 (R): HA 4.301 4.301 3.999 0.302 RESID 55 (R): CA 59.903 59.903 59.155 0.748 RESID 55 (R): CB 30.056 30.056 30.067 -0.011 RESID 55 (R): H 9.196 9.196 9.032 0.164 RESID 56 (W): N 120.681 120.681 122.242 -1.561 RESID 56 (W): HA 4.703 4.703 4.533 0.170 RESID 56 (W): CA 59.406 59.406 59.726 -0.320 RESID 56 (W): CB 30.014 30.014 29.034 0.980 RESID 56 (W): H 8.899 8.899 8.747 0.152 RESID 57 (R): N 122.115 122.115 120.188 1.927 RESID 57 (R): HA 4.407 4.407 3.323 1.084 RESID 57 (R): CA 60.027 60.027 58.527 1.500 RESID 57 (R): CB 29.786 29.786 29.655 0.131 RESID 57 (R): H 9.210 9.210 7.839 1.371 RESID 58 (R): N 120.918 120.918 119.945 0.973 RESID 58 (R): CA 59.845 59.845 59.435 0.410 RESID 58 (R): CB 29.729 29.729 30.121 -0.392 RESID 58 (R): H 7.640 7.640 7.529 0.111 RESID 59 (V): HA 3.764 3.764 3.713 0.051 RESID 59 (V): CA 66.000 66.000 65.244 0.756 RESID 59 (V): CB 30.832 30.832 31.093 -0.261 RESID 59 (V): H 7.916 7.916 7.789 0.127 RESID 60 (G): N 106.856 106.856 107.363 -0.507 RESID 60 (G): CA 46.081 46.081 47.097 -1.016 RESID 60 (G): H 7.623 7.623 8.433 -0.810 RESID 61 (D): N 123.308 123.308 122.167 1.141 RESID 61 (D): HA 4.225 4.225 4.426 -0.201 RESID 61 (D): CA 56.800 56.800 56.803 -0.003 RESID 61 (D): CB 39.484 39.484 40.599 -1.115 RESID 61 (D): H 8.203 8.203 7.498 0.705 RESID 62 (C): N 120.841 120.841 118.801 2.040 RESID 62 (C): HA 4.238 4.238 4.021 0.217 RESID 62 (C): CA 62.950 62.950 63.729 -0.779 RESID 62 (C): CB 26.503 26.503 26.833 -0.330 RESID 62 (C): H 7.795 7.795 7.430 0.365 RESID 63 (F): N 119.763 119.763 118.236 1.527 RESID 63 (F): HA 4.278 4.278 4.362 -0.084 RESID 63 (F): CA 58.657 58.657 61.444 -2.787 RESID 63 (F): CB 36.990 36.990 37.923 -0.933 RESID 63 (F): H 8.647 8.647 7.632 1.015 RESID 64 (Q): N 118.578 118.578 120.030 -1.452 RESID 64 (Q): HA 4.308 4.308 4.275 0.033 RESID 64 (Q): CA 59.333 59.333 58.882 0.451 RESID 64 (Q): CB 28.579 28.579 28.575 0.004 RESID 64 (Q): H 8.261 8.261 8.497 -0.236 RESID 65 (D): N 119.534 119.534 121.865 -2.331 RESID 65 (D): HA 4.484 4.484 4.347 0.137 RESID 65 (D): CA 57.329 57.329 57.335 -0.006 RESID 65 (D): CB 39.671 39.671 40.933 -1.262 RESID 65 (D): H 8.338 8.338 8.609 -0.271 RESID 66 (Y): N 123.600 123.600 122.066 1.534 RESID 66 (Y): HA 4.502 4.502 4.144 0.358 RESID 66 (Y): CA 61.231 61.231 62.151 -0.920 RESID 66 (Y): CB 38.433 38.433 38.561 -0.128 RESID 66 (Y): H 7.804 7.804 8.281 -0.477 RESID 67 (Y): N 122.825 122.825 119.117 3.708 RESID 67 (Y): HA 3.997 3.997 3.884 0.113 RESID 67 (Y): CA 61.903 61.903 61.644 0.259 RESID 67 (Y): CB 38.946 38.946 38.537 0.409 RESID 67 (Y): H 9.100 9.100 8.539 0.561 RESID 68 (N): N 118.826 118.826 117.041 1.785 RESID 68 (N): HA 4.283 4.283 4.242 0.041 RESID 68 (N): CA 55.432 55.432 55.592 -0.160 RESID 68 (N): CB 37.876 37.876 38.044 -0.168 RESID 68 (N): H 8.853 8.853 8.514 0.339 RESID 69 (T): N 114.242 114.242 114.083 0.159 RESID 69 (T): HA 3.837 3.837 3.864 -0.027 RESID 69 (T): CA 65.328 65.328 65.500 -0.172 RESID 69 (T): CB 69.249 69.249 68.484 0.765 RESID 69 (T): H 7.847 7.847 8.077 -0.230 RESID 70 (F): N 117.970 117.970 118.170 -0.200 RESID 70 (F): HA 4.564 4.564 4.619 -0.055 RESID 70 (F): CA 58.242 58.242 58.011 0.231 RESID 70 (F): CB 41.074 41.074 39.728 1.346 RESID 70 (F): H 8.489 8.489 7.360 1.129 RESID 71 (G): N 109.516 109.516 105.682 3.834 RESID 71 (G): CA 45.032 45.032 44.361 0.671 RESID 71 (G): H 7.968 7.968 8.024 -0.056 RESID 72 (P): HA 4.711 4.711 4.391 0.320 RESID 72 (P): CA 63.297 63.297 62.651 0.646 RESID 72 (P): CB 31.744 31.744 32.056 -0.312 RESID 73 (E): N 117.720 117.720 125.018 -7.298 RESID 73 (E): HA 3.899 3.899 4.123 -0.224 RESID 73 (E): CA 58.736 58.736 58.501 0.235 RESID 73 (E): CB 28.863 28.863 30.177 -1.314 RESID 73 (E): H 8.586 8.586 8.927 -0.341 RESID 74 (K): N 116.974 116.974 117.723 -0.749 RESID 74 (K): HA 4.389 4.389 4.472 -0.083 RESID 74 (K): CA 55.185 55.185 56.432 -1.247 RESID 74 (K): CB 34.087 34.087 34.264 -0.177 RESID 74 (K): H 7.505 7.505 8.227 -0.722 RESID 75 (V): N 117.309 117.309 122.211 -4.902 RESID 75 (V): HA 4.313 4.313 4.439 -0.126 RESID 75 (V): CA 62.045 62.045 60.038 2.007 RESID 75 (V): CB 31.984 31.984 32.996 -1.012 RESID 75 (V): H 7.402 7.402 8.101 -0.699 RESID 76 (P): HA 4.562 4.562 4.662 -0.100 RESID 76 (P): CA 61.687 61.687 63.006 -1.319 RESID 76 (P): CB 31.731 31.731 32.872 -1.141 RESID 77 (V): N 120.870 120.870 123.407 -2.537 RESID 77 (V): HA 3.828 3.828 4.191 -0.363 RESID 77 (V): CA 65.838 65.838 64.037 1.801 RESID 77 (V): CB 31.387 31.387 32.108 -0.721 RESID 77 (V): H 8.473 8.473 8.690 -0.216 RESID 78 (I): HA 3.852 3.852 3.843 0.009 RESID 78 (I): CA 61.125 61.125 64.192 -3.067 RESID 78 (I): CB 37.135 37.135 36.977 0.158 RESID 78 (I): H 8.388 8.388 8.220 0.168 RESID 79 (A): N 123.960 123.960 123.434 0.526 RESID 79 (A): HA 3.890 3.890 4.145 -0.255 RESID 79 (A): CA 54.889 54.889 54.598 0.291 RESID 79 (A): CB 17.623 17.623 18.257 -0.634 RESID 79 (A): H 7.953 7.953 7.803 0.150 RESID 80 (F): N 114.330 114.330 115.610 -1.280 RESID 80 (F): HA 4.431 4.431 4.674 -0.243 RESID 80 (F): CA 61.312 61.312 59.959 1.353 RESID 80 (F): CB 37.656 37.656 39.312 -1.656 RESID 80 (F): H 7.499 7.499 8.267 -0.768 RESID 81 (S): N 115.971 115.971 114.129 1.842 RESID 81 (S): HA 4.206 4.206 4.440 -0.234 RESID 81 (S): CA 58.432 58.432 59.153 -0.721 RESID 81 (S): CB 63.575 63.575 63.611 -0.036 RESID 81 (S): H 8.225 8.225 7.960 0.265 RESID 82 (Y): N 121.997 121.997 121.799 0.198 RESID 82 (Y): HA 4.447 4.447 4.472 -0.025 RESID 82 (Y): CA 55.885 55.885 57.867 -1.982 RESID 82 (Y): CB 37.838 37.838 37.387 0.451 RESID 82 (Y): H 8.378 8.378 7.484 0.894 RESID 83 (W): N 120.268 120.268 122.642 -2.374 RESID 83 (W): CA 57.393 57.393 62.177 -4.784 RESID 83 (W): CB 28.894 28.894 29.454 -0.560 RESID 83 (W): H 8.546 8.546 9.379 -0.833 RESID 84 (N): HA 4.220 4.220 3.711 0.509 RESID 84 (N): CA 56.629 56.629 55.974 0.655 RESID 84 (N): CB 39.065 39.065 37.804 1.261 RESID 85 (L): HA 4.046 4.046 4.179 -0.133 RESID 85 (L): CA 58.142 58.142 56.804 1.337 RESID 85 (L): CB 41.692 41.692 42.011 -0.320 RESID 86 (I): N 117.000 117.000 119.776 -2.776 RESID 86 (I): HA 3.446 3.446 3.423 0.023 RESID 86 (I): CA 61.283 61.283 63.619 -2.336 RESID 86 (I): CB 34.412 34.412 36.109 -1.697 RESID 86 (I): H 7.882 7.882 7.565 0.317 RESID 87 (K): HA 3.226 3.226 3.844 -0.618 RESID 87 (K): CA 59.996 59.996 58.944 1.052 RESID 87 (K): CB 31.050 31.050 31.678 -0.628 RESID 88 (E): N 116.404 116.404 117.281 -0.877 RESID 88 (E): HA 3.847 3.847 4.326 -0.479 RESID 88 (E): CA 58.911 58.911 58.002 0.909 RESID 88 (E): CB 28.969 28.969 29.076 -0.107 RESID 88 (E): H 7.689 7.689 7.637 0.052 RESID 89 (L): N 118.193 118.193 120.775 -2.582 RESID 89 (L): HA 3.889 3.889 4.091 -0.202 RESID 89 (L): CA 57.963 57.963 56.819 1.144 RESID 89 (L): CB 41.300 41.300 42.128 -0.828 RESID 89 (L): H 7.415 7.415 7.542 -0.127 RESID 90 (I): N 115.471 115.471 119.833 -4.362 RESID 90 (I): HA 3.418 3.418 3.742 -0.324 RESID 90 (I): CA 64.908 64.908 64.005 0.903 RESID 90 (I): CB 37.594 37.594 37.658 -0.064 RESID 90 (I): H 7.718 7.718 7.608 0.110 RESID 91 (D): HA 3.720 3.720 4.508 -0.788 RESID 91 (D): CA 57.664 57.664 56.858 0.806 RESID 91 (D): CB 40.532 40.532 40.097 0.435 RESID 92 (K): N 119.253 119.253 118.652 0.601 RESID 92 (K): CA 58.897 58.897 57.112 1.785 RESID 92 (K): CB 31.988 31.988 32.100 -0.112 RESID 92 (K): H 7.869 7.869 7.518 0.351 RESID 93 (K): HA 4.531 4.531 3.909 0.622 RESID 93 (K): CA 55.258 55.258 58.886 -3.628 RESID 93 (K): CB 32.169 32.169 31.932 0.237 RESID 94 (E): N 116.729 116.729 120.632 -3.903 RESID 94 (E): HA 4.133 4.133 4.046 0.087 RESID 94 (E): CA 59.319 59.319 59.115 0.204 RESID 94 (E): CB 27.375 27.375 29.328 -1.953 RESID 94 (E): H 8.393 8.393 8.006 0.387 RESID 95 (V): N 121.696 121.696 117.440 4.256 RESID 95 (V): HA 4.482 4.482 3.833 0.649 RESID 95 (V): CA 66.721 66.721 63.383 3.338 RESID 95 (V): CB 33.894 33.894 32.426 1.468 RESID 95 (V): H 7.923 7.923 7.560 0.363 RESID 97 (P): HA 4.358 4.358 4.655 -0.297 RESID 97 (P): CA 62.607 62.607 62.200 0.406 RESID 97 (P): CB 31.874 31.874 32.738 -0.864 RESID 98 (Q): N 117.731 117.731 119.227 -1.496 RESID 98 (Q): HA 3.925 3.925 4.071 -0.146 RESID 98 (Q): CA 58.608 58.608 58.472 0.136 RESID 98 (Q): CB 28.521 28.521 27.694 0.827 RESID 98 (Q): H 8.359 8.359 8.670 -0.311 RESID 99 (V): N 121.326 121.326 118.932 2.394 RESID 99 (V): HA 3.420 3.420 3.721 -0.301 RESID 99 (V): CA 66.404 66.404 66.295 0.109 RESID 99 (V): CB 31.619 31.619 31.567 0.052 RESID 99 (V): H 7.901 7.901 8.239 -0.338 RESID 100 (M): N 120.447 120.447 116.817 3.630 RESID 100 (M): HA 3.812 3.812 4.280 -0.468 RESID 100 (M): CA 59.297 59.297 58.298 0.999 RESID 100 (M): CB 32.099 32.099 32.847 -0.748 RESID 100 (M): H 7.509 7.509 7.510 -0.001 RESID 101 (A): N 119.458 119.458 121.985 -2.527 RESID 101 (A): HA 4.210 4.210 4.116 0.094 RESID 101 (A): CA 54.752 54.752 54.445 0.307 RESID 101 (A): CB 17.521 17.521 18.357 -0.836 RESID 101 (A): H 7.889 7.889 7.562 0.327 RESID 102 (A): N 119.627 119.627 120.658 -1.031 RESID 102 (A): HA 3.993 3.993 4.122 -0.129 RESID 102 (A): CA 54.888 54.888 54.613 0.275 RESID 102 (A): CB 17.344 17.344 18.619 -1.275 RESID 102 (A): H 7.563 7.563 8.276 -0.713 RESID 103 (V): N 122.690 122.690 118.792 3.898 RESID 103 (V): HA 4.073 4.073 3.894 0.179 RESID 103 (V): CA 61.685 61.685 65.656 -3.971 RESID 103 (V): CB 33.222 33.222 31.804 1.418 RESID 103 (V): H 8.828 8.828 7.693 1.135 RESID 104 (A): N 128.041 128.041 119.942 8.099 RESID 104 (A): HA 4.269 4.269 4.194 0.075 RESID 104 (A): CA 52.141 52.141 54.499 -2.358 RESID 104 (A): CB 18.940 18.940 18.265 0.675 RESID 104 (A): H 8.367 8.367 7.453 0.914 RESID 105 (Q): N 120.265 120.265 115.184 5.081 RESID 105 (Q): CA 56.931 56.931 56.736 0.195 RESID 105 (Q): CB 29.020 29.020 30.680 -1.660 RESID 105 (Q): H 8.356 8.356 7.661 0.695 RESID 106 (T): HA 4.320 4.320 4.237 0.083 RESID 106 (T): CA 61.346 61.346 64.763 -3.417 RESID 106 (T): CB 69.293 69.293 69.077 0.216 RESID 107 (E): N 122.706 122.706 119.332 3.374 RESID 107 (E): HA 4.182 4.182 4.495 -0.313 RESID 107 (E): CA 56.576 56.576 57.258 -0.682 RESID 107 (E): CB 29.936 29.936 31.803 -1.867 RESID 107 (E): H 8.404 8.404 7.550 0.854 RESID 108 (E): N 122.034 122.034 116.040 5.994 RESID 108 (E): HA 4.161 4.161 4.132 0.029 RESID 108 (E): CA 56.649 56.649 57.095 -0.446 RESID 108 (E): CB 29.676 29.676 29.648 0.028 RESID 108 (E): H 7.341 7.341 7.635 -0.294 RESID 109 (I): N 122.151 122.151 114.905 7.246 RESID 109 (I): HA 4.047 4.047 4.300 -0.253 RESID 109 (I): CA 61.565 61.565 62.539 -0.974 RESID 109 (I): CB 38.104 38.104 38.484 -0.380 RESID 109 (I): H 8.058 8.058 8.664 -0.606 RESID 110 (L): N 122.427 122.427 121.261 1.166 RESID 110 (L): HA 4.276 4.276 4.128 0.148 RESID 110 (L): CA 55.151 55.151 56.360 -1.209 RESID 110 (L): CB 32.255 32.255 40.989 -8.734 RESID 110 (L): H 8.194 8.194 7.984 0.210 RESID 111 (K): HA 4.247 4.247 4.126 0.121 RESID 111 (K): CA 56.137 56.137 57.543 -1.406 RESID 111 (K): CB 32.569 32.569 32.272 0.297 RESID 112 (S): N 116.453 116.453 112.089 4.364 RESID 112 (S): HA 4.175 4.175 4.097 0.078 RESID 112 (S): CA 58.311 58.311 60.359 -2.048 RESID 112 (S): CB 63.441 63.441 62.693 0.748 RESID 112 (S): H 8.204 8.204 8.083 0.121 RESID 113 (N): N 119.747 119.747 114.675 5.072 RESID 113 (N): HA 4.644 4.644 4.796 -0.152 RESID 113 (N): CA 53.645 53.645 52.036 1.609 RESID 113 (N): CB 38.646 38.646 38.794 -0.148 RESID 113 (N): H 7.944 7.944 7.265 0.679 RESID 114 (S): N 115.433 115.433 114.451 0.982 RESID 114 (S): HA 4.336 4.336 4.320 0.016 RESID 114 (S): CA 58.711 58.711 59.772 -1.061 RESID 114 (S): CB 63.308 63.308 63.170 0.138 RESID 114 (S): H 7.962 7.962 8.508 -0.546 RESID 115 (Q): N 121.682 121.682 120.418 1.264 RESID 115 (Q): HA 4.274 4.274 4.604 -0.330 RESID 115 (Q): CA 56.193 56.193 56.514 -0.321 RESID 115 (Q): CB 28.807 28.807 30.544 -1.737 RESID 115 (Q): H 8.207 8.207 8.371 -0.164 RESID 116 (T): N 114.715 114.715 109.038 5.677 RESID 116 (T): HA 4.225 4.225 4.706 -0.481 RESID 116 (T): CA 62.109 62.109 60.202 1.907 RESID 116 (T): CB 69.336 69.336 72.219 -2.883 RESID 116 (T): H 8.062 8.062 7.649 0.413 RESID 117 (D): N 122.602 122.602 122.034 0.568 RESID 117 (D): HA 4.568 4.568 4.269 0.299 RESID 117 (D): CA 54.204 54.204 56.965 -2.761 RESID 117 (D): CB 40.665 40.665 39.838 0.827 RESID 117 (D): H 8.065 8.065 9.022 -0.957 RESID 118 (L): N 122.140 122.140 119.483 2.657 RESID 118 (L): HA 4.155 4.155 4.212 -0.057 RESID 118 (L): CA 55.423 55.423 54.379 1.044 RESID 118 (L): CB 41.873 41.873 41.861 0.012 RESID 118 (L): H 8.085 8.085 7.550 0.535 RESID 119 (E): N 119.672 119.672 116.190 3.482 RESID 119 (E): HA 4.068 4.068 3.853 0.215 RESID 119 (E): CA 56.565 56.565 56.700 -0.135 RESID 119 (E): CB 29.572 29.572 27.744 1.828 RESID 119 (E): H 8.143 8.143 7.591 0.552 RESID 120 (H): N 118.301 118.301 116.062 2.239 RESID 120 (H): CA 55.883 55.883 58.371 -2.488 RESID 120 (H): CB 29.270 29.270 29.187 0.083 RESID 120 (H): H 8.107 8.107 7.827 0.280 RESID 121 (H): HA 4.008 4.008 4.653 -0.645 RESID 121 (H): CA 55.166 55.166 55.745 -0.579 RESID 121 (H): CB 28.759 28.759 30.470 -1.711 RESID 122 (H): N 122.407 122.407 116.795 5.612 RESID 122 (H): HA 4.218 4.218 4.873 -0.655 RESID 122 (H): CA 56.081 56.081 54.690 1.391 RESID 122 (H): CB 29.371 29.371 32.597 -3.226 RESID 122 (H): H 8.489 8.489 7.917 0.572 RESID 123 (H): N 122.868 122.868 118.270 4.598 RESID 123 (H): HA 4.387 4.387 4.240 0.147 RESID 123 (H): CA 56.310 56.310 57.353 -1.043 RESID 123 (H): CB 29.502 29.502 28.980 0.523 RESID 123 (H): H 8.596 8.596 8.203 0.393 RESID 124 (H): N 123.734 123.734 120.535 3.199 RESID 124 (H): HA 4.557 4.557 4.815 -0.258 RESID 124 (H): CA 55.385 55.385 53.950 1.435 RESID 124 (H): CB 29.358 29.358 29.241 0.117 RESID 124 (H): H 8.255 8.255 7.783 0.472 N HA C CA CB H RESID 4 (E): -0.295 0.500 ----- -0.412 -0.242 -1.399 RESID 5 (L): -7.204 -0.450 ----- -0.166 -1.175 0.590 RESID 6 (S): -3.771 -0.039 ----- -1.648 0.903 -0.081 RESID 7 (Q): -5.303 -0.172 ----- 0.039 -0.007 0.855 RESID 8 (H): ----- -0.334 ----- -1.094 -1.007 ----- RESID 9 (E): 0.999 -0.405 ----- 1.449 -0.213 -0.805 RESID 10 (R): -1.539 0.023 ----- -1.440 -1.200 0.864 RESID 11 (Y): 2.142 -0.126 ----- 0.362 -0.360 -1.256 RESID 12 (V): -0.590 -0.537 ----- 0.367 -0.232 0.271 RESID 13 (E): -0.471 0.128 ----- -0.080 -0.073 0.353 RESID 14 (Q): -0.266 -0.342 ----- 0.952 1.380 -0.548 RESID 15 (L): 2.500 -0.039 ----- 1.361 -0.171 -0.087 RESID 16 (K): ----- -0.143 ----- -0.135 -0.141 ----- RESID 17 (Q): -0.816 -0.143 ----- -0.246 -0.603 -0.173 RESID 18 (A): -2.576 -0.331 ----- 0.152 -1.132 0.499 RESID 19 (L): -1.504 -0.275 ----- 0.619 -1.155 -0.138 RESID 20 (K): -3.964 -0.114 ----- 0.033 -1.952 0.152 RESID 21 (T): 5.007 -0.076 ----- 0.304 0.262 -0.654 RESID 22 (R): -0.922 -0.073 ----- -1.732 -1.461 -0.529 RESID 23 (G): 0.888 ----- ----- 0.420 ----- 0.182 RESID 24 (V): -5.741 0.230 ----- -1.329 3.294 -0.152 RESID 25 (K): 8.611 0.453 ----- -1.955 0.087 0.499 RESID 26 (V): 1.592 -0.112 ----- -0.663 -0.077 -0.908 RESID 27 (K): 0.243 -0.148 ----- 0.000 -2.471 0.551 RESID 28 (Y): ----- -0.497 ----- -2.269 1.618 ----- RESID 29 (A): -7.736 -0.483 ----- -0.394 -1.128 -0.486 RESID 30 (D): 0.642 -0.213 ----- -0.255 0.508 -1.909 RESID 31 (L): 1.753 -0.876 ----- -0.247 -1.592 -0.045 RESID 32 (L): 4.644 -0.677 ----- 0.459 -1.317 0.839 RESID 33 (K): -2.307 -0.379 ----- -0.161 -0.022 -0.565 RESID 34 (F): -3.332 ----- ----- -4.791 2.259 -0.736 RESID 35 (F): ----- -0.339 ----- -0.458 -2.403 ----- RESID 36 (D): 0.750 -0.390 ----- -0.141 -1.161 -0.595 RESID 37 (F): 1.148 -0.201 ----- -1.773 0.740 -0.498 RESID 38 (V): -0.859 -0.557 ----- 0.328 -0.928 0.319 RESID 39 (K): ----- -0.584 ----- -0.110 -0.385 ----- RESID 40 (D): ----- -0.190 ----- 0.743 -1.070 ----- RESID 41 (I): 1.058 0.198 ----- -3.182 -0.742 0.732 RESID 42 (C): 2.471 ----- ----- 0.367 -0.591 -0.377 RESID 43 (P): ----- 0.018 ----- 0.140 -0.905 ----- RESID 44 (W): -2.280 -0.024 ----- -1.726 -1.102 -1.404 RESID 45 (F): 6.697 -1.037 ----- 8.188 -3.625 -0.317 RESID 46 (P): ----- -0.231 ----- -0.481 -1.207 ----- RESID 47 (Q): -3.373 -0.130 ----- 0.003 1.122 -2.166 RESID 48 (E): -0.722 -0.177 ----- 1.579 -1.278 -0.681 RESID 49 (G): -2.976 ----- ----- 1.409 ----- -0.373 RESID 50 (T): 1.421 -0.156 ----- 1.451 -0.108 -0.033 RESID 51 (I): ----- -0.129 ----- -0.638 -3.823 ----- RESID 52 (D): -4.261 -0.154 ----- -0.951 -1.464 -1.086 RESID 53 (I): 2.010 -0.422 ----- -0.108 -2.256 -0.115 RESID 54 (K): 1.498 -0.090 ----- 0.673 -0.314 -0.002 RESID 55 (R): 1.649 0.302 ----- 0.748 -0.011 0.164 RESID 56 (W): -1.561 0.170 ----- -0.320 0.980 0.152 RESID 57 (R): 1.927 1.084 ----- 1.500 0.131 1.371 RESID 58 (R): 0.973 ----- ----- 0.410 -0.392 0.111 RESID 59 (V): ----- 0.051 ----- 0.756 -0.261 0.127 RESID 60 (G): -0.507 ----- ----- -1.016 ----- -0.810 RESID 61 (D): 1.141 -0.201 ----- -0.003 -1.115 0.705 RESID 62 (C): 2.040 0.217 ----- -0.779 -0.330 0.365 RESID 63 (F): 1.527 -0.084 ----- -2.787 -0.933 1.015 RESID 64 (Q): -1.452 0.033 ----- 0.451 0.004 -0.236 RESID 65 (D): -2.331 0.137 ----- -0.006 -1.262 -0.271 RESID 66 (Y): 1.534 0.358 ----- -0.920 -0.128 -0.477 RESID 67 (Y): 3.708 0.113 ----- 0.259 0.409 0.561 RESID 68 (N): 1.785 0.041 ----- -0.160 -0.168 0.339 RESID 69 (T): 0.159 -0.027 ----- -0.172 0.765 -0.230 RESID 70 (F): -0.200 -0.055 ----- 0.231 1.346 1.129 RESID 71 (G): 3.834 ----- ----- 0.671 ----- -0.056 RESID 72 (P): ----- 0.320 ----- 0.646 -0.312 ----- RESID 73 (E): -7.298 -0.224 ----- 0.235 -1.314 -0.341 RESID 74 (K): -0.749 -0.083 ----- -1.247 -0.177 -0.722 RESID 75 (V): -4.902 -0.126 ----- 2.007 -1.012 -0.699 RESID 76 (P): ----- -0.100 ----- -1.319 -1.141 ----- RESID 77 (V): -2.537 -0.363 ----- 1.801 -0.721 -0.216 RESID 78 (I): ----- 0.009 ----- -3.067 0.158 0.168 RESID 79 (A): 0.526 -0.255 ----- 0.291 -0.634 0.150 RESID 80 (F): -1.280 -0.243 ----- 1.353 -1.656 -0.768 RESID 81 (S): 1.842 -0.234 ----- -0.721 -0.036 0.265 RESID 82 (Y): 0.198 -0.025 ----- -1.982 0.451 0.894 RESID 83 (W): -2.374 ----- ----- -4.784 -0.560 -0.833 RESID 84 (N): ----- 0.509 ----- 0.655 1.261 ----- RESID 85 (L): ----- -0.133 ----- 1.337 -0.320 ----- RESID 86 (I): -2.776 0.023 ----- -2.336 -1.697 0.317 RESID 87 (K): ----- -0.618 ----- 1.052 -0.628 ----- RESID 88 (E): -0.877 -0.479 ----- 0.909 -0.107 0.052 RESID 89 (L): -2.582 -0.202 ----- 1.144 -0.828 -0.127 RESID 90 (I): -4.362 -0.324 ----- 0.903 -0.064 0.110 RESID 91 (D): ----- -0.788 ----- 0.806 0.435 ----- RESID 92 (K): 0.601 ----- ----- 1.785 -0.112 0.351 RESID 93 (K): ----- 0.622 ----- -3.628 0.237 ----- RESID 94 (E): -3.903 0.087 ----- 0.204 -1.953 0.387 RESID 95 (V): 4.256 0.649 ----- 3.338 1.468 0.363 RESID 97 (P): ----- -0.297 ----- 0.406 -0.864 ----- RESID 98 (Q): -1.496 -0.146 ----- 0.136 0.827 -0.311 RESID 99 (V): 2.394 -0.301 ----- 0.109 0.052 -0.338 RESID 100 (M): 3.630 -0.468 ----- 0.999 -0.748 -0.001 RESID 101 (A): -2.527 0.094 ----- 0.307 -0.836 0.327 RESID 102 (A): -1.031 -0.129 ----- 0.275 -1.275 -0.713 RESID 103 (V): 3.898 0.179 ----- -3.971 1.418 1.135 RESID 104 (A): 8.099 0.075 ----- -2.358 0.675 0.914 RESID 105 (Q): 5.081 ----- ----- 0.195 -1.660 0.695 RESID 106 (T): ----- 0.083 ----- -3.417 0.216 ----- RESID 107 (E): 3.374 -0.313 ----- -0.682 -1.867 0.854 RESID 108 (E): 5.994 0.029 ----- -0.446 0.028 -0.294 RESID 109 (I): 7.246 -0.253 ----- -0.974 -0.380 -0.606 RESID 110 (L): 1.166 0.148 ----- -1.209 -8.734 0.210 RESID 111 (K): ----- 0.121 ----- -1.406 0.297 ----- RESID 112 (S): 4.364 0.078 ----- -2.048 0.748 0.121 RESID 113 (N): 5.072 -0.152 ----- 1.609 -0.148 0.679 RESID 114 (S): 0.982 0.016 ----- -1.061 0.138 -0.546 RESID 115 (Q): 1.264 -0.330 ----- -0.321 -1.737 -0.164 RESID 116 (T): 5.677 -0.481 ----- 1.907 -2.883 0.413 RESID 117 (D): 0.568 0.299 ----- -2.761 0.827 -0.957 RESID 118 (L): 2.657 -0.057 ----- 1.044 0.012 0.535 RESID 119 (E): 3.482 0.215 ----- -0.135 1.828 0.552 RESID 120 (H): 2.239 ----- ----- -2.488 0.083 0.280 RESID 121 (H): ----- -0.645 ----- -0.579 -1.711 ----- RESID 122 (H): 5.612 -0.655 ----- 1.391 -3.226 0.572 RESID 123 (H): 4.598 0.147 ----- -1.043 0.523 0.393 RESID 124 (H): 3.199 -0.258 ----- 1.435 0.117 0.472 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 99 Average Difference: -0.494 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 114 Average Difference: 0.121 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.633 ppm Count: 121 Average Difference: 0.181 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 117 Average Difference: 0.496 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 101 Average Difference: 0.029 +/- 0.659 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.336 2.024 RESID 3 (Q): HA 3.888 3.888 4.227 -0.339 RESID 3 (Q): CA 58.742 58.742 57.044 1.698 RESID 3 (Q): CB 28.383 28.383 28.820 -0.437 RESID 3 (Q): H 9.398 9.398 8.625 0.773 RESID 4 (E): N 119.689 119.689 120.014 -0.325 RESID 4 (E): HA 4.674 4.674 4.132 0.542 RESID 4 (E): CA 57.807 57.807 57.508 0.299 RESID 4 (E): CB 28.700 28.700 28.986 -0.286 RESID 4 (E): H 7.464 7.464 8.811 -1.347 RESID 5 (L): N 114.872 114.872 122.316 -7.444 RESID 5 (L): HA 3.701 3.701 3.830 -0.129 RESID 5 (L): CA 57.738 57.738 58.053 -0.315 RESID 5 (L): CB 40.815 40.815 41.976 -1.161 RESID 5 (L): H 8.206 8.206 7.520 0.686 RESID 6 (S): N 109.762 109.762 113.129 -3.367 RESID 6 (S): HA 4.092 4.092 4.124 -0.032 RESID 6 (S): CA 60.415 60.415 62.078 -1.663 RESID 6 (S): CB 63.391 63.391 62.603 0.788 RESID 6 (S): H 8.253 8.253 7.766 0.487 RESID 7 (Q): N 117.498 117.498 122.331 -4.833 RESID 7 (Q): HA 3.955 3.955 3.955 -0.000 RESID 7 (Q): CA 58.425 58.425 58.498 -0.073 RESID 7 (Q): CB 28.739 28.739 28.655 0.084 RESID 7 (Q): H 8.673 8.673 7.879 0.794 RESID 8 (H): HA 3.797 3.797 4.449 -0.652 RESID 8 (H): CA 59.055 59.055 59.707 -0.652 RESID 8 (H): CB 29.109 29.109 30.018 -0.909 RESID 9 (E): N 120.354 120.354 119.992 0.362 RESID 9 (E): HA 3.959 3.959 3.817 0.142 RESID 9 (E): CA 60.258 60.258 58.941 1.317 RESID 9 (E): CB 29.227 29.227 29.660 -0.433 RESID 9 (E): H 7.690 7.690 8.237 -0.547 RESID 10 (R): N 118.753 118.753 119.719 -0.966 RESID 10 (R): HA 4.099 4.099 3.967 0.132 RESID 10 (R): CA 58.221 58.221 59.421 -1.200 RESID 10 (R): CB 29.095 29.095 29.995 -0.900 RESID 10 (R): H 8.928 8.928 7.941 0.987 RESID 11 (Y): N 121.288 121.288 118.394 2.894 RESID 11 (Y): HA 4.189 4.189 4.340 -0.151 RESID 11 (Y): CA 61.236 61.236 59.514 1.722 RESID 11 (Y): CB 37.861 37.861 37.844 0.017 RESID 11 (Y): H 7.562 7.562 8.069 -0.507 RESID 12 (V): N 119.304 119.304 120.167 -0.863 RESID 12 (V): HA 3.083 3.083 3.646 -0.563 RESID 12 (V): CA 66.835 66.835 66.114 0.721 RESID 12 (V): CB 31.099 31.099 31.257 -0.158 RESID 12 (V): H 8.075 8.075 7.356 0.719 RESID 13 (E): N 119.685 119.685 120.124 -0.439 RESID 13 (E): HA 4.155 4.155 4.031 0.124 RESID 13 (E): CA 59.425 59.425 59.274 0.151 RESID 13 (E): CB 29.188 29.188 29.180 0.008 RESID 13 (E): H 8.278 8.278 7.670 0.608 RESID 14 (Q): N 119.682 119.682 120.094 -0.412 RESID 14 (Q): HA 3.656 3.656 4.067 -0.411 RESID 14 (Q): CA 59.969 59.969 59.143 0.826 RESID 14 (Q): CB 29.673 29.673 28.783 0.890 RESID 14 (Q): H 7.653 7.653 8.160 -0.507 RESID 15 (L): N 121.000 121.000 119.459 1.541 RESID 15 (L): HA 3.921 3.921 4.064 -0.143 RESID 15 (L): CA 58.455 58.455 57.486 0.969 RESID 15 (L): CB 40.760 40.760 41.272 -0.512 RESID 15 (L): H 8.402 8.402 8.413 -0.011 RESID 16 (K): HA 3.696 3.696 3.848 -0.152 RESID 16 (K): CA 60.258 60.258 60.278 -0.020 RESID 16 (K): CB 32.135 32.135 32.251 -0.116 RESID 17 (Q): N 117.558 117.558 118.141 -0.583 RESID 17 (Q): HA 3.887 3.887 4.036 -0.149 RESID 17 (Q): CA 58.442 58.442 58.833 -0.391 RESID 17 (Q): CB 28.045 28.045 28.733 -0.688 RESID 17 (Q): H 7.849 7.849 7.986 -0.137 RESID 18 (A): N 120.288 120.288 123.010 -2.722 RESID 18 (A): HA 3.788 3.788 4.158 -0.370 RESID 18 (A): CA 54.893 54.893 54.837 0.056 RESID 18 (A): CB 17.396 17.396 18.598 -1.202 RESID 18 (A): H 8.504 8.504 8.313 0.191 RESID 19 (L): N 116.974 116.974 117.938 -0.964 RESID 19 (L): HA 3.759 3.759 4.007 -0.248 RESID 19 (L): CA 57.552 57.552 56.938 0.614 RESID 19 (L): CB 40.693 40.693 41.584 -0.891 RESID 19 (L): H 8.143 8.143 8.411 -0.268 RESID 20 (K): N 117.776 117.776 120.881 -3.105 RESID 20 (K): HA 3.955 3.955 3.995 -0.040 RESID 20 (K): CA 59.544 59.544 59.900 -0.356 RESID 20 (K): CB 30.486 30.486 32.334 -1.848 RESID 20 (K): H 8.340 8.340 7.958 0.382 RESID 21 (T): N 116.373 116.373 111.059 5.314 RESID 21 (T): HA 4.107 4.107 4.204 -0.097 RESID 21 (T): CA 64.611 64.611 64.243 0.368 RESID 21 (T): CB 68.811 68.811 68.552 0.259 RESID 21 (T): H 7.302 7.302 7.835 -0.533 RESID 22 (R): N 118.647 118.647 119.769 -1.122 RESID 22 (R): HA 4.362 4.362 4.415 -0.053 RESID 22 (R): CA 54.065 54.065 55.697 -1.632 RESID 22 (R): CB 29.528 29.528 31.028 -1.500 RESID 22 (R): H 7.290 7.290 7.510 -0.220 RESID 23 (G): N 108.637 108.637 107.348 1.289 RESID 23 (G): CA 46.112 46.112 45.666 0.446 RESID 23 (G): H 7.881 7.881 7.657 0.224 RESID 24 (V): N 117.390 117.390 120.009 -2.619 RESID 24 (V): HA 4.014 4.014 3.886 0.128 RESID 24 (V): CA 61.668 61.668 63.719 -2.051 RESID 24 (V): CB 32.372 32.372 31.128 1.244 RESID 24 (V): H 7.333 7.333 7.771 -0.438 RESID 25 (K): N 127.322 127.322 115.619 11.703 RESID 25 (K): HA 4.332 4.332 3.849 0.483 RESID 25 (K): CA 55.762 55.762 57.238 -1.476 RESID 25 (K): CB 31.761 31.761 31.591 0.170 RESID 25 (K): H 8.722 8.722 7.592 1.130 RESID 26 (V): N 120.568 120.568 120.542 0.026 RESID 26 (V): HA 4.078 4.078 4.151 -0.073 RESID 26 (V): CA 60.665 60.665 61.247 -0.582 RESID 26 (V): CB 33.647 33.647 32.987 0.660 RESID 26 (V): H 7.119 7.119 8.171 -1.052 RESID 27 (K): N 125.675 125.675 127.227 -1.552 RESID 27 (K): HA 4.326 4.326 4.304 0.022 RESID 27 (K): CA 55.411 55.411 55.310 0.101 RESID 27 (K): CB 31.959 31.959 35.815 -3.856 RESID 27 (K): H 8.570 8.570 7.937 0.633 RESID 28 (Y): HA 4.017 4.017 4.469 -0.452 RESID 28 (Y): CA 56.412 56.412 59.056 -2.644 RESID 28 (Y): CB 40.840 40.840 38.844 1.996 RESID 29 (A): N 120.743 120.743 128.400 -7.657 RESID 29 (A): HA 3.668 3.668 4.132 -0.464 RESID 29 (A): CA 54.678 54.678 55.140 -0.462 RESID 29 (A): CB 18.000 18.000 18.727 -0.728 RESID 29 (A): H 8.323 8.323 8.797 -0.474 RESID 30 (D): N 117.202 117.202 119.080 -1.878 RESID 30 (D): HA 4.281 4.281 4.340 -0.059 RESID 30 (D): CA 56.553 56.553 56.579 -0.026 RESID 30 (D): CB 39.807 39.807 39.284 0.523 RESID 30 (D): H 6.872 6.872 8.680 -1.808 RESID 31 (L): N 122.273 122.273 119.913 2.360 RESID 31 (L): HA 3.546 3.546 4.468 -0.922 RESID 31 (L): CA 56.725 56.725 56.696 0.029 RESID 31 (L): CB 40.658 40.658 42.533 -1.875 RESID 31 (L): H 7.433 7.433 7.869 -0.436 RESID 32 (L): N 123.376 123.376 118.145 5.231 RESID 32 (L): HA 3.615 3.615 4.157 -0.542 RESID 32 (L): CA 58.096 58.096 58.128 -0.032 RESID 32 (L): CB 40.542 40.542 41.785 -1.243 RESID 32 (L): H 8.727 8.727 7.840 0.887 RESID 33 (K): N 118.078 118.078 120.835 -2.757 RESID 33 (K): HA 4.213 4.213 4.626 -0.413 RESID 33 (K): CA 59.098 59.098 59.179 -0.082 RESID 33 (K): CB 31.890 31.890 32.209 -0.319 RESID 33 (K): H 7.149 7.149 7.539 -0.390 RESID 34 (F): N 117.398 117.398 121.255 -3.857 RESID 34 (F): CA 56.695 56.695 60.437 -3.742 RESID 34 (F): CB 41.219 41.219 38.814 2.405 RESID 34 (F): H 7.633 7.633 8.423 -0.790 RESID 35 (F): HA 3.793 3.793 3.837 -0.044 RESID 35 (F): CA 61.592 61.592 61.956 -0.364 RESID 35 (F): CB 37.014 37.014 39.381 -2.367 RESID 36 (D): N 120.136 120.136 119.050 1.086 RESID 36 (D): HA 4.096 4.096 4.450 -0.354 RESID 36 (D): CA 56.941 56.941 57.088 -0.147 RESID 36 (D): CB 39.104 39.104 40.330 -1.226 RESID 36 (D): H 8.330 8.330 8.940 -0.610 RESID 37 (F): N 121.883 121.883 120.829 1.054 RESID 37 (F): HA 4.258 4.258 4.560 -0.302 RESID 37 (F): CA 59.698 59.698 61.140 -1.442 RESID 37 (F): CB 40.185 40.185 39.582 0.603 RESID 37 (F): H 7.794 7.794 8.248 -0.454 RESID 38 (V): N 118.525 118.525 118.826 -0.301 RESID 38 (V): HA 3.039 3.039 3.504 -0.465 RESID 38 (V): CA 66.882 66.882 66.006 0.876 RESID 38 (V): CB 30.688 30.688 31.058 -0.370 RESID 38 (V): H 8.262 8.262 7.814 0.448 RESID 39 (K): HA 3.456 3.456 3.903 -0.447 RESID 39 (K): CA 59.054 59.054 59.776 -0.723 RESID 39 (K): CB 31.696 31.696 31.926 -0.230 RESID 40 (D): HA 4.445 4.445 4.538 -0.093 RESID 40 (D): CA 56.985 56.985 56.609 0.376 RESID 40 (D): CB 40.692 40.692 41.202 -0.510 RESID 41 (I): N 120.641 120.641 119.921 0.720 RESID 41 (I): HA 4.025 4.025 3.910 0.115 RESID 41 (I): CA 61.652 61.652 64.829 -3.177 RESID 41 (I): CB 38.064 38.064 39.057 -0.993 RESID 41 (I): H 8.788 8.788 7.867 0.921 RESID 42 (C): N 117.896 117.896 115.833 2.063 RESID 42 (C): CA 56.172 56.172 56.169 0.003 RESID 42 (C): CB 28.324 28.324 28.746 -0.422 RESID 42 (C): H 7.180 7.180 7.489 -0.309 RESID 43 (P): HA 4.315 4.315 4.401 -0.086 RESID 43 (P): CA 65.003 65.003 64.723 0.280 RESID 43 (P): CB 30.715 30.715 31.814 -1.099 RESID 44 (W): N 113.823 113.823 117.552 -3.729 RESID 44 (W): HA 4.305 4.305 4.369 -0.064 RESID 44 (W): CA 55.398 55.398 57.426 -2.028 RESID 44 (W): CB 27.811 27.811 29.886 -2.075 RESID 44 (W): H 6.591 6.591 7.925 -1.334 RESID 45 (F): N 123.100 123.100 116.834 6.266 RESID 45 (F): HA 4.001 4.001 4.996 -0.995 RESID 45 (F): CA 62.809 62.809 55.452 7.357 RESID 45 (F): CB 34.935 34.935 38.381 -3.446 RESID 45 (F): H 7.239 7.239 7.667 -0.428 RESID 46 (P): HA 4.012 4.012 4.220 -0.208 RESID 46 (P): CA 64.531 64.531 64.839 -0.308 RESID 46 (P): CB 30.487 30.487 31.459 -0.972 RESID 47 (Q): N 114.502 114.502 117.285 -2.783 RESID 47 (Q): HA 3.937 3.937 4.055 -0.118 RESID 47 (Q): CA 58.404 58.404 58.086 0.318 RESID 47 (Q): CB 28.320 28.320 27.481 0.839 RESID 47 (Q): H 6.518 6.518 8.683 -2.165 RESID 48 (E): N 117.358 117.358 118.317 -0.959 RESID 48 (E): HA 4.038 4.038 4.227 -0.189 RESID 48 (E): CA 58.172 58.172 56.344 1.828 RESID 48 (E): CB 28.954 28.954 30.227 -1.274 RESID 48 (E): H 7.318 7.318 7.767 -0.449 RESID 49 (G): N 105.534 105.534 107.596 -2.062 RESID 49 (G): CA 47.303 47.303 45.803 1.500 RESID 49 (G): H 7.296 7.296 7.658 -0.362 RESID 50 (T): N 114.069 114.069 113.332 0.737 RESID 50 (T): HA 4.234 4.234 4.213 0.021 RESID 50 (T): CA 61.683 61.683 61.441 0.242 RESID 50 (T): CB 70.718 70.718 70.036 0.682 RESID 50 (T): H 7.597 7.597 7.659 -0.062 RESID 51 (I): HA 4.125 4.125 3.975 0.149 RESID 51 (I): CA 59.870 59.870 62.523 -2.653 RESID 51 (I): CB 35.288 35.288 38.876 -3.588 RESID 52 (D): N 121.791 121.791 127.262 -5.471 RESID 52 (D): HA 4.623 4.623 4.809 -0.186 RESID 52 (D): CA 51.732 51.732 52.595 -0.863 RESID 52 (D): CB 42.461 42.461 44.731 -2.270 RESID 52 (D): H 7.168 7.168 7.976 -0.808 RESID 53 (I): N 119.537 119.537 119.078 0.459 RESID 53 (I): HA 4.135 4.135 4.465 -0.330 RESID 53 (I): CA 61.796 61.796 61.723 0.073 RESID 53 (I): CB 37.815 37.815 39.928 -2.113 RESID 53 (I): H 8.336 8.336 8.379 -0.043 RESID 54 (K): N 123.592 123.592 122.066 1.526 RESID 54 (K): HA 4.105 4.105 4.057 0.048 RESID 54 (K): CA 59.972 59.972 60.155 -0.183 RESID 54 (K): CB 31.748 31.748 32.299 -0.551 RESID 54 (K): H 8.104 8.104 7.960 0.144 RESID 55 (R): N 120.511 120.511 118.695 1.816 RESID 55 (R): HA 4.301 4.301 4.082 0.219 RESID 55 (R): CA 59.903 59.903 59.380 0.523 RESID 55 (R): CB 30.056 30.056 30.216 -0.160 RESID 55 (R): H 9.196 9.196 8.850 0.346 RESID 56 (W): N 120.681 120.681 121.523 -0.842 RESID 56 (W): HA 4.703 4.703 4.748 -0.045 RESID 56 (W): CA 59.406 59.406 60.985 -1.579 RESID 56 (W): CB 30.014 30.014 29.211 0.803 RESID 56 (W): H 8.899 8.899 8.059 0.840 RESID 57 (R): N 122.115 122.115 119.025 3.090 RESID 57 (R): HA 4.407 4.407 4.203 0.204 RESID 57 (R): CA 60.027 60.027 59.534 0.493 RESID 57 (R): CB 29.786 29.786 30.035 -0.249 RESID 57 (R): H 9.210 9.210 8.455 0.755 RESID 58 (R): N 120.918 120.918 119.803 1.115 RESID 58 (R): CA 59.845 59.845 59.466 0.379 RESID 58 (R): CB 29.729 29.729 30.001 -0.272 RESID 58 (R): H 7.640 7.640 7.759 -0.119 RESID 59 (V): HA 3.764 3.764 3.716 0.048 RESID 59 (V): CA 66.000 66.000 65.331 0.670 RESID 59 (V): CB 30.832 30.832 31.115 -0.283 RESID 59 (V): H 7.916 7.916 7.733 0.183 RESID 60 (G): N 106.856 106.856 107.863 -1.007 RESID 60 (G): CA 46.081 46.081 47.373 -1.292 RESID 60 (G): H 7.623 7.623 8.389 -0.766 RESID 61 (D): N 123.308 123.308 122.433 0.875 RESID 61 (D): HA 4.225 4.225 4.915 -0.690 RESID 61 (D): CA 56.800 56.800 57.147 -0.347 RESID 61 (D): CB 39.484 39.484 40.839 -1.355 RESID 61 (D): H 8.203 8.203 8.170 0.033 RESID 62 (C): N 120.841 120.841 118.735 2.106 RESID 62 (C): HA 4.238 4.238 4.047 0.191 RESID 62 (C): CA 62.950 62.950 63.936 -0.986 RESID 62 (C): CB 26.503 26.503 26.759 -0.256 RESID 62 (C): H 7.795 7.795 7.516 0.279 RESID 63 (F): N 119.763 119.763 118.799 0.964 RESID 63 (F): HA 4.278 4.278 4.275 0.003 RESID 63 (F): CA 58.657 58.657 61.219 -2.562 RESID 63 (F): CB 36.990 36.990 38.114 -1.125 RESID 63 (F): H 8.647 8.647 7.530 1.117 RESID 64 (Q): N 118.578 118.578 119.489 -0.911 RESID 64 (Q): HA 4.308 4.308 4.081 0.227 RESID 64 (Q): CA 59.333 59.333 58.433 0.900 RESID 64 (Q): CB 28.579 28.579 28.024 0.555 RESID 64 (Q): H 8.261 8.261 8.621 -0.360 RESID 65 (D): N 119.534 119.534 121.786 -2.252 RESID 65 (D): HA 4.484 4.484 4.472 0.012 RESID 65 (D): CA 57.329 57.329 57.077 0.252 RESID 65 (D): CB 39.671 39.671 40.840 -1.169 RESID 65 (D): H 8.338 8.338 8.496 -0.158 RESID 66 (Y): N 123.600 123.600 122.085 1.515 RESID 66 (Y): HA 4.502 4.502 3.952 0.550 RESID 66 (Y): CA 61.231 61.231 62.145 -0.914 RESID 66 (Y): CB 38.433 38.433 38.526 -0.094 RESID 66 (Y): H 7.804 7.804 8.447 -0.643 RESID 67 (Y): N 122.825 122.825 118.047 4.778 RESID 67 (Y): HA 3.997 3.997 4.197 -0.200 RESID 67 (Y): CA 61.903 61.903 61.973 -0.070 RESID 67 (Y): CB 38.946 38.946 38.713 0.233 RESID 67 (Y): H 9.100 9.100 8.134 0.966 RESID 68 (N): N 118.826 118.826 117.099 1.727 RESID 68 (N): HA 4.283 4.283 4.435 -0.152 RESID 68 (N): CA 55.432 55.432 55.969 -0.537 RESID 68 (N): CB 37.876 37.876 37.821 0.055 RESID 68 (N): H 8.853 8.853 8.674 0.179 RESID 69 (T): N 114.242 114.242 115.561 -1.319 RESID 69 (T): HA 3.837 3.837 4.074 -0.237 RESID 69 (T): CA 65.328 65.328 65.357 -0.029 RESID 69 (T): CB 69.249 69.249 68.163 1.086 RESID 69 (T): H 7.847 7.847 8.161 -0.314 RESID 70 (F): N 117.970 117.970 118.234 -0.264 RESID 70 (F): HA 4.564 4.564 4.396 0.168 RESID 70 (F): CA 58.242 58.242 58.126 0.116 RESID 70 (F): CB 41.074 41.074 38.375 2.699 RESID 70 (F): H 8.489 8.489 7.171 1.318 RESID 71 (G): N 109.516 109.516 108.028 1.488 RESID 71 (G): CA 45.032 45.032 44.899 0.133 RESID 71 (G): H 7.968 7.968 7.603 0.365 RESID 72 (P): HA 4.711 4.711 4.448 0.263 RESID 72 (P): CA 63.297 63.297 62.111 1.186 RESID 72 (P): CB 31.744 31.744 31.559 0.185 RESID 73 (E): N 117.720 117.720 125.954 -8.234 RESID 73 (E): HA 3.899 3.899 4.105 -0.206 RESID 73 (E): CA 58.736 58.736 58.166 0.570 RESID 73 (E): CB 28.863 28.863 29.526 -0.663 RESID 73 (E): H 8.586 8.586 8.528 0.058 RESID 74 (K): N 116.974 116.974 118.290 -1.316 RESID 74 (K): HA 4.389 4.389 4.264 0.125 RESID 74 (K): CA 55.185 55.185 55.510 -0.325 RESID 74 (K): CB 34.087 34.087 31.325 2.762 RESID 74 (K): H 7.505 7.505 7.933 -0.428 RESID 75 (V): N 117.309 117.309 123.273 -5.964 RESID 75 (V): HA 4.313 4.313 4.170 0.143 RESID 75 (V): CA 62.045 62.045 60.315 1.730 RESID 75 (V): CB 31.984 31.984 32.070 -0.086 RESID 75 (V): H 7.402 7.402 7.390 0.012 RESID 76 (P): HA 4.562 4.562 4.561 0.001 RESID 76 (P): CA 61.687 61.687 62.530 -0.843 RESID 76 (P): CB 31.731 31.731 32.546 -0.815 RESID 77 (V): N 120.870 120.870 121.285 -0.415 RESID 77 (V): HA 3.828 3.828 4.179 -0.351 RESID 77 (V): CA 65.838 65.838 64.177 1.661 RESID 77 (V): CB 31.387 31.387 31.872 -0.485 RESID 77 (V): H 8.473 8.473 8.820 -0.347 RESID 78 (I): HA 3.852 3.852 3.852 -0.000 RESID 78 (I): CA 61.125 61.125 63.528 -2.403 RESID 78 (I): CB 37.135 37.135 36.883 0.251 RESID 78 (I): H 8.388 8.388 7.825 0.563 RESID 79 (A): N 123.960 123.960 122.254 1.706 RESID 79 (A): HA 3.890 3.890 3.944 -0.054 RESID 79 (A): CA 54.889 54.889 54.234 0.655 RESID 79 (A): CB 17.623 17.623 18.471 -0.848 RESID 79 (A): H 7.953 7.953 7.762 0.191 RESID 80 (F): N 114.330 114.330 114.376 -0.046 RESID 80 (F): HA 4.431 4.431 4.482 -0.051 RESID 80 (F): CA 61.312 61.312 59.489 1.823 RESID 80 (F): CB 37.656 37.656 39.201 -1.545 RESID 80 (F): H 7.499 7.499 8.048 -0.549 RESID 81 (S): N 115.971 115.971 114.011 1.960 RESID 81 (S): HA 4.206 4.206 4.451 -0.245 RESID 81 (S): CA 58.432 58.432 59.666 -1.234 RESID 81 (S): CB 63.575 63.575 63.341 0.234 RESID 81 (S): H 8.225 8.225 7.426 0.799 RESID 82 (Y): N 121.997 121.997 122.843 -0.846 RESID 82 (Y): HA 4.447 4.447 4.164 0.283 RESID 82 (Y): CA 55.885 55.885 60.317 -4.432 RESID 82 (Y): CB 37.838 37.838 38.459 -0.621 RESID 82 (Y): H 8.378 8.378 7.497 0.881 RESID 83 (W): N 120.268 120.268 118.625 1.643 RESID 83 (W): CA 57.393 57.393 61.150 -3.757 RESID 83 (W): CB 28.894 28.894 28.596 0.297 RESID 83 (W): H 8.546 8.546 8.587 -0.041 RESID 84 (N): HA 4.220 4.220 4.481 -0.261 RESID 84 (N): CA 56.629 56.629 56.772 -0.143 RESID 84 (N): CB 39.065 39.065 38.417 0.648 RESID 85 (L): HA 4.046 4.046 4.023 0.023 RESID 85 (L): CA 58.142 58.142 57.089 1.053 RESID 85 (L): CB 41.692 41.692 41.700 -0.008 RESID 86 (I): N 117.000 117.000 120.304 -3.304 RESID 86 (I): HA 3.446 3.446 3.509 -0.063 RESID 86 (I): CA 61.283 61.283 63.562 -2.279 RESID 86 (I): CB 34.412 34.412 36.048 -1.636 RESID 86 (I): H 7.882 7.882 7.763 0.119 RESID 87 (K): HA 3.226 3.226 4.059 -0.833 RESID 87 (K): CA 59.996 59.996 59.376 0.620 RESID 87 (K): CB 31.050 31.050 32.274 -1.224 RESID 88 (E): N 116.404 116.404 117.316 -0.912 RESID 88 (E): HA 3.847 3.847 4.381 -0.534 RESID 88 (E): CA 58.911 58.911 58.340 0.571 RESID 88 (E): CB 28.969 28.969 29.113 -0.144 RESID 88 (E): H 7.689 7.689 7.803 -0.114 RESID 89 (L): N 118.193 118.193 121.497 -3.304 RESID 89 (L): HA 3.889 3.889 4.090 -0.201 RESID 89 (L): CA 57.963 57.963 56.668 1.295 RESID 89 (L): CB 41.300 41.300 41.972 -0.672 RESID 89 (L): H 7.415 7.415 7.712 -0.297 RESID 90 (I): N 115.471 115.471 120.877 -5.406 RESID 90 (I): HA 3.418 3.418 3.624 -0.206 RESID 90 (I): CA 64.908 64.908 63.968 0.940 RESID 90 (I): CB 37.594 37.594 37.786 -0.192 RESID 90 (I): H 7.718 7.718 7.733 -0.015 RESID 91 (D): HA 3.720 3.720 4.409 -0.689 RESID 91 (D): CA 57.664 57.664 56.855 0.809 RESID 91 (D): CB 40.532 40.532 39.898 0.634 RESID 92 (K): N 119.253 119.253 119.313 -0.060 RESID 92 (K): CA 58.897 58.897 57.893 1.004 RESID 92 (K): CB 31.988 31.988 31.798 0.190 RESID 92 (K): H 7.869 7.869 7.420 0.449 RESID 93 (K): HA 4.531 4.531 3.971 0.560 RESID 93 (K): CA 55.258 55.258 58.982 -3.724 RESID 93 (K): CB 32.169 32.169 32.076 0.093 RESID 94 (E): N 116.729 116.729 117.824 -1.095 RESID 94 (E): HA 4.133 4.133 4.111 0.022 RESID 94 (E): CA 59.319 59.319 58.997 0.322 RESID 94 (E): CB 27.375 27.375 29.803 -2.428 RESID 94 (E): H 8.393 8.393 7.961 0.432 RESID 95 (V): N 121.696 121.696 116.073 5.623 RESID 95 (V): HA 4.482 4.482 4.085 0.397 RESID 95 (V): CA 66.721 66.721 62.909 3.812 RESID 95 (V): CB 33.894 33.894 32.721 1.173 RESID 95 (V): H 7.923 7.923 8.112 -0.189 RESID 97 (P): HA 4.358 4.358 4.374 -0.016 RESID 97 (P): CA 62.607 62.607 63.698 -1.091 RESID 97 (P): CB 31.874 31.874 31.232 0.642 RESID 98 (Q): N 117.731 117.731 120.384 -2.653 RESID 98 (Q): HA 3.925 3.925 4.001 -0.076 RESID 98 (Q): CA 58.608 58.608 58.877 -0.269 RESID 98 (Q): CB 28.521 28.521 27.883 0.638 RESID 98 (Q): H 8.359 8.359 8.190 0.169 RESID 99 (V): N 121.326 121.326 118.462 2.864 RESID 99 (V): HA 3.420 3.420 3.735 -0.315 RESID 99 (V): CA 66.404 66.404 66.293 0.111 RESID 99 (V): CB 31.619 31.619 31.575 0.045 RESID 99 (V): H 7.901 7.901 7.444 0.457 RESID 100 (M): N 120.447 120.447 115.787 4.660 RESID 100 (M): HA 3.812 3.812 4.365 -0.553 RESID 100 (M): CA 59.297 59.297 57.936 1.361 RESID 100 (M): CB 32.099 32.099 33.195 -1.096 RESID 100 (M): H 7.509 7.509 8.061 -0.552 RESID 101 (A): N 119.458 119.458 121.127 -1.669 RESID 101 (A): HA 4.210 4.210 4.266 -0.056 RESID 101 (A): CA 54.752 54.752 54.276 0.476 RESID 101 (A): CB 17.521 17.521 18.653 -1.132 RESID 101 (A): H 7.889 7.889 7.524 0.365 RESID 102 (A): N 119.627 119.627 121.131 -1.504 RESID 102 (A): HA 3.993 3.993 4.279 -0.286 RESID 102 (A): CA 54.888 54.888 53.901 0.987 RESID 102 (A): CB 17.344 17.344 18.484 -1.140 RESID 102 (A): H 7.563 7.563 8.452 -0.889 RESID 103 (V): N 122.690 122.690 118.925 3.765 RESID 103 (V): HA 4.073 4.073 3.813 0.260 RESID 103 (V): CA 61.685 61.685 65.486 -3.801 RESID 103 (V): CB 33.222 33.222 31.699 1.523 RESID 103 (V): H 8.828 8.828 7.560 1.268 RESID 104 (A): N 128.041 128.041 118.103 9.938 RESID 104 (A): HA 4.269 4.269 4.177 0.092 RESID 104 (A): CA 52.141 52.141 53.667 -1.526 RESID 104 (A): CB 18.940 18.940 18.084 0.856 RESID 104 (A): H 8.367 8.367 7.430 0.937 RESID 105 (Q): N 120.265 120.265 114.714 5.551 RESID 105 (Q): CA 56.931 56.931 56.445 0.486 RESID 105 (Q): CB 29.020 29.020 31.373 -2.353 RESID 105 (Q): H 8.356 8.356 7.757 0.599 RESID 106 (T): HA 4.320 4.320 3.044 1.276 RESID 106 (T): CA 61.346 61.346 64.751 -3.405 RESID 106 (T): CB 69.293 69.293 68.950 0.343 RESID 107 (E): N 122.706 122.706 119.512 3.194 RESID 107 (E): HA 4.182 4.182 4.496 -0.314 RESID 107 (E): CA 56.576 56.576 56.666 -0.090 RESID 107 (E): CB 29.936 29.936 33.080 -3.144 RESID 107 (E): H 8.404 8.404 7.538 0.866 RESID 108 (E): N 122.034 122.034 117.112 4.922 RESID 108 (E): HA 4.161 4.161 3.919 0.242 RESID 108 (E): CA 56.649 56.649 57.228 -0.579 RESID 108 (E): CB 29.676 29.676 29.690 -0.014 RESID 108 (E): H 7.341 7.341 8.113 -0.772 RESID 109 (I): N 122.151 122.151 115.452 6.699 RESID 109 (I): HA 4.047 4.047 4.305 -0.258 RESID 109 (I): CA 61.565 61.565 62.689 -1.124 RESID 109 (I): CB 38.104 38.104 38.202 -0.098 RESID 109 (I): H 8.058 8.058 8.563 -0.505 RESID 110 (L): N 122.427 122.427 121.778 0.649 RESID 110 (L): HA 4.276 4.276 4.052 0.224 RESID 110 (L): CA 55.151 55.151 56.803 -1.652 RESID 110 (L): CB 32.255 32.255 41.101 -8.846 RESID 110 (L): H 8.194 8.194 7.957 0.237 RESID 111 (K): HA 4.247 4.247 4.158 0.089 RESID 111 (K): CA 56.137 56.137 57.801 -1.664 RESID 111 (K): CB 32.569 32.569 32.401 0.168 RESID 112 (S): N 116.453 116.453 113.599 2.854 RESID 112 (S): HA 4.175 4.175 4.066 0.109 RESID 112 (S): CA 58.311 58.311 60.642 -2.331 RESID 112 (S): CB 63.441 63.441 62.514 0.927 RESID 112 (S): H 8.204 8.204 8.191 0.013 RESID 113 (N): N 119.747 119.747 115.870 3.877 RESID 113 (N): HA 4.644 4.644 4.847 -0.203 RESID 113 (N): CA 53.645 53.645 52.828 0.817 RESID 113 (N): CB 38.646 38.646 39.091 -0.445 RESID 113 (N): H 7.944 7.944 7.882 0.062 RESID 114 (S): N 115.433 115.433 114.928 0.505 RESID 114 (S): HA 4.336 4.336 4.489 -0.153 RESID 114 (S): CA 58.711 58.711 59.132 -0.421 RESID 114 (S): CB 63.308 63.308 62.248 1.060 RESID 114 (S): H 7.962 7.962 8.585 -0.623 RESID 115 (Q): N 121.682 121.682 120.222 1.460 RESID 115 (Q): HA 4.274 4.274 4.532 -0.258 RESID 115 (Q): CA 56.193 56.193 54.357 1.836 RESID 115 (Q): CB 28.807 28.807 32.358 -3.550 RESID 115 (Q): H 8.207 8.207 8.138 0.069 RESID 116 (T): N 114.715 114.715 111.707 3.008 RESID 116 (T): HA 4.225 4.225 4.686 -0.461 RESID 116 (T): CA 62.109 62.109 59.650 2.459 RESID 116 (T): CB 69.336 69.336 71.807 -2.471 RESID 116 (T): H 8.062 8.062 7.756 0.306 RESID 117 (D): N 122.602 122.602 122.208 0.394 RESID 117 (D): HA 4.568 4.568 4.303 0.265 RESID 117 (D): CA 54.204 54.204 57.029 -2.825 RESID 117 (D): CB 40.665 40.665 40.068 0.597 RESID 117 (D): H 8.065 8.065 8.754 -0.689 RESID 118 (L): N 122.140 122.140 120.217 1.923 RESID 118 (L): HA 4.155 4.155 4.299 -0.144 RESID 118 (L): CA 55.423 55.423 54.001 1.422 RESID 118 (L): CB 41.873 41.873 41.690 0.183 RESID 118 (L): H 8.085 8.085 7.564 0.521 RESID 119 (E): N 119.672 119.672 116.855 2.817 RESID 119 (E): HA 4.068 4.068 3.726 0.342 RESID 119 (E): CA 56.565 56.565 56.891 -0.326 RESID 119 (E): CB 29.572 29.572 27.766 1.806 RESID 119 (E): H 8.143 8.143 7.558 0.585 RESID 120 (H): N 118.301 118.301 116.865 1.436 RESID 120 (H): CA 55.883 55.883 58.064 -2.181 RESID 120 (H): CB 29.270 29.270 29.342 -0.072 RESID 120 (H): H 8.107 8.107 8.054 0.053 RESID 121 (H): HA 4.008 4.008 4.912 -0.904 RESID 121 (H): CA 55.166 55.166 55.815 -0.649 RESID 121 (H): CB 28.759 28.759 31.278 -2.519 RESID 122 (H): N 122.407 122.407 117.677 4.730 RESID 122 (H): HA 4.218 4.218 4.757 -0.539 RESID 122 (H): CA 56.081 56.081 54.006 2.075 RESID 122 (H): CB 29.371 29.371 33.178 -3.807 RESID 122 (H): H 8.489 8.489 8.068 0.421 RESID 123 (H): N 122.868 122.868 118.279 4.589 RESID 123 (H): HA 4.387 4.387 4.238 0.149 RESID 123 (H): CA 56.310 56.310 57.031 -0.721 RESID 123 (H): CB 29.502 29.502 29.557 -0.055 RESID 123 (H): H 8.596 8.596 8.244 0.352 RESID 124 (H): N 123.734 123.734 119.569 4.165 RESID 124 (H): HA 4.557 4.557 4.881 -0.324 RESID 124 (H): CA 55.385 55.385 54.059 1.326 RESID 124 (H): CB 29.358 29.358 29.211 0.147 RESID 124 (H): H 8.255 8.255 8.226 0.029 N HA C CA CB H RESID 4 (E): -0.325 0.542 ----- 0.299 -0.286 -1.347 RESID 5 (L): -7.444 -0.129 ----- -0.315 -1.161 0.686 RESID 6 (S): -3.367 -0.032 ----- -1.663 0.788 0.487 RESID 7 (Q): -4.833 -0.000 ----- -0.073 0.084 0.794 RESID 8 (H): ----- -0.652 ----- -0.652 -0.909 ----- RESID 9 (E): 0.362 0.142 ----- 1.317 -0.433 -0.547 RESID 10 (R): -0.966 0.132 ----- -1.200 -0.900 0.987 RESID 11 (Y): 2.894 -0.151 ----- 1.722 0.017 -0.507 RESID 12 (V): -0.863 -0.563 ----- 0.721 -0.158 0.719 RESID 13 (E): -0.439 0.124 ----- 0.151 0.008 0.608 RESID 14 (Q): -0.412 -0.411 ----- 0.826 0.890 -0.507 RESID 15 (L): 1.541 -0.143 ----- 0.969 -0.512 -0.011 RESID 16 (K): ----- -0.152 ----- -0.020 -0.116 ----- RESID 17 (Q): -0.583 -0.149 ----- -0.391 -0.688 -0.137 RESID 18 (A): -2.722 -0.370 ----- 0.056 -1.202 0.191 RESID 19 (L): -0.964 -0.248 ----- 0.614 -0.891 -0.268 RESID 20 (K): -3.105 -0.040 ----- -0.356 -1.848 0.382 RESID 21 (T): 5.314 -0.097 ----- 0.368 0.259 -0.533 RESID 22 (R): -1.122 -0.053 ----- -1.632 -1.500 -0.220 RESID 23 (G): 1.289 ----- ----- 0.446 ----- 0.224 RESID 24 (V): -2.619 0.128 ----- -2.051 1.244 -0.438 RESID 25 (K): 11.703 0.483 ----- -1.476 0.170 1.130 RESID 26 (V): 0.026 -0.073 ----- -0.582 0.660 -1.052 RESID 27 (K): -1.552 0.022 ----- 0.101 -3.856 0.633 RESID 28 (Y): ----- -0.452 ----- -2.644 1.996 ----- RESID 29 (A): -7.657 -0.464 ----- -0.462 -0.728 -0.474 RESID 30 (D): -1.878 -0.059 ----- -0.026 0.523 -1.808 RESID 31 (L): 2.360 -0.922 ----- 0.029 -1.875 -0.436 RESID 32 (L): 5.231 -0.542 ----- -0.032 -1.243 0.887 RESID 33 (K): -2.757 -0.413 ----- -0.082 -0.319 -0.390 RESID 34 (F): -3.857 ----- ----- -3.742 2.405 -0.790 RESID 35 (F): ----- -0.044 ----- -0.364 -2.367 ----- RESID 36 (D): 1.086 -0.354 ----- -0.147 -1.226 -0.610 RESID 37 (F): 1.054 -0.302 ----- -1.442 0.603 -0.454 RESID 38 (V): -0.301 -0.465 ----- 0.876 -0.370 0.448 RESID 39 (K): ----- -0.447 ----- -0.723 -0.230 ----- RESID 40 (D): ----- -0.093 ----- 0.376 -0.510 ----- RESID 41 (I): 0.720 0.115 ----- -3.177 -0.993 0.921 RESID 42 (C): 2.063 ----- ----- 0.003 -0.422 -0.309 RESID 43 (P): ----- -0.086 ----- 0.280 -1.099 ----- RESID 44 (W): -3.729 -0.064 ----- -2.028 -2.075 -1.334 RESID 45 (F): 6.266 -0.995 ----- 7.357 -3.446 -0.428 RESID 46 (P): ----- -0.208 ----- -0.308 -0.972 ----- RESID 47 (Q): -2.783 -0.118 ----- 0.318 0.839 -2.165 RESID 48 (E): -0.959 -0.189 ----- 1.828 -1.274 -0.449 RESID 49 (G): -2.062 ----- ----- 1.500 ----- -0.362 RESID 50 (T): 0.737 0.021 ----- 0.242 0.682 -0.062 RESID 51 (I): ----- 0.149 ----- -2.653 -3.588 ----- RESID 52 (D): -5.471 -0.186 ----- -0.863 -2.270 -0.808 RESID 53 (I): 0.459 -0.330 ----- 0.073 -2.113 -0.043 RESID 54 (K): 1.526 0.048 ----- -0.183 -0.551 0.144 RESID 55 (R): 1.816 0.219 ----- 0.523 -0.160 0.346 RESID 56 (W): -0.842 -0.045 ----- -1.579 0.803 0.840 RESID 57 (R): 3.090 0.204 ----- 0.493 -0.249 0.755 RESID 58 (R): 1.115 ----- ----- 0.379 -0.272 -0.119 RESID 59 (V): ----- 0.048 ----- 0.670 -0.283 0.183 RESID 60 (G): -1.007 ----- ----- -1.292 ----- -0.766 RESID 61 (D): 0.875 -0.690 ----- -0.347 -1.355 0.033 RESID 62 (C): 2.106 0.191 ----- -0.986 -0.256 0.279 RESID 63 (F): 0.964 0.003 ----- -2.562 -1.125 1.117 RESID 64 (Q): -0.911 0.227 ----- 0.900 0.555 -0.360 RESID 65 (D): -2.252 0.012 ----- 0.252 -1.169 -0.158 RESID 66 (Y): 1.515 0.550 ----- -0.914 -0.094 -0.643 RESID 67 (Y): 4.778 -0.200 ----- -0.070 0.233 0.966 RESID 68 (N): 1.727 -0.152 ----- -0.537 0.055 0.179 RESID 69 (T): -1.319 -0.237 ----- -0.029 1.086 -0.314 RESID 70 (F): -0.264 0.168 ----- 0.116 2.699 1.318 RESID 71 (G): 1.488 ----- ----- 0.133 ----- 0.365 RESID 72 (P): ----- 0.263 ----- 1.186 0.185 ----- RESID 73 (E): -8.234 -0.206 ----- 0.570 -0.663 0.058 RESID 74 (K): -1.316 0.125 ----- -0.325 2.762 -0.428 RESID 75 (V): -5.964 0.143 ----- 1.730 -0.086 0.012 RESID 76 (P): ----- 0.001 ----- -0.843 -0.815 ----- RESID 77 (V): -0.415 -0.351 ----- 1.661 -0.485 -0.347 RESID 78 (I): ----- -0.000 ----- -2.403 0.251 0.563 RESID 79 (A): 1.706 -0.054 ----- 0.655 -0.848 0.191 RESID 80 (F): -0.046 -0.051 ----- 1.823 -1.545 -0.549 RESID 81 (S): 1.960 -0.245 ----- -1.234 0.234 0.799 RESID 82 (Y): -0.846 0.283 ----- -4.432 -0.621 0.881 RESID 83 (W): 1.643 ----- ----- -3.757 0.297 -0.041 RESID 84 (N): ----- -0.261 ----- -0.143 0.648 ----- RESID 85 (L): ----- 0.023 ----- 1.053 -0.008 ----- RESID 86 (I): -3.304 -0.063 ----- -2.279 -1.636 0.119 RESID 87 (K): ----- -0.833 ----- 0.620 -1.224 ----- RESID 88 (E): -0.912 -0.534 ----- 0.571 -0.144 -0.114 RESID 89 (L): -3.304 -0.201 ----- 1.295 -0.672 -0.297 RESID 90 (I): -5.406 -0.206 ----- 0.940 -0.192 -0.015 RESID 91 (D): ----- -0.689 ----- 0.809 0.634 ----- RESID 92 (K): -0.060 ----- ----- 1.004 0.190 0.449 RESID 93 (K): ----- 0.560 ----- -3.724 0.093 ----- RESID 94 (E): -1.095 0.022 ----- 0.322 -2.428 0.432 RESID 95 (V): 5.623 0.397 ----- 3.812 1.173 -0.189 RESID 97 (P): ----- -0.016 ----- -1.091 0.642 ----- RESID 98 (Q): -2.653 -0.076 ----- -0.269 0.638 0.169 RESID 99 (V): 2.864 -0.315 ----- 0.111 0.045 0.457 RESID 100 (M): 4.660 -0.553 ----- 1.361 -1.096 -0.552 RESID 101 (A): -1.669 -0.056 ----- 0.476 -1.132 0.365 RESID 102 (A): -1.504 -0.286 ----- 0.987 -1.140 -0.889 RESID 103 (V): 3.765 0.260 ----- -3.801 1.523 1.268 RESID 104 (A): 9.938 0.092 ----- -1.526 0.856 0.937 RESID 105 (Q): 5.551 ----- ----- 0.486 -2.353 0.599 RESID 106 (T): ----- 1.276 ----- -3.405 0.343 ----- RESID 107 (E): 3.194 -0.314 ----- -0.090 -3.144 0.866 RESID 108 (E): 4.922 0.242 ----- -0.579 -0.014 -0.772 RESID 109 (I): 6.699 -0.258 ----- -1.124 -0.098 -0.505 RESID 110 (L): 0.649 0.224 ----- -1.652 -8.846 0.237 RESID 111 (K): ----- 0.089 ----- -1.664 0.168 ----- RESID 112 (S): 2.854 0.109 ----- -2.331 0.927 0.013 RESID 113 (N): 3.877 -0.203 ----- 0.817 -0.445 0.062 RESID 114 (S): 0.505 -0.153 ----- -0.421 1.060 -0.623 RESID 115 (Q): 1.460 -0.258 ----- 1.836 -3.550 0.069 RESID 116 (T): 3.008 -0.461 ----- 2.459 -2.471 0.306 RESID 117 (D): 0.394 0.265 ----- -2.825 0.597 -0.689 RESID 118 (L): 1.923 -0.144 ----- 1.422 0.183 0.521 RESID 119 (E): 2.817 0.342 ----- -0.326 1.806 0.585 RESID 120 (H): 1.436 ----- ----- -2.181 -0.072 0.053 RESID 121 (H): ----- -0.904 ----- -0.649 -2.519 ----- RESID 122 (H): 4.730 -0.539 ----- 2.075 -3.807 0.421 RESID 123 (H): 4.589 0.149 ----- -0.721 -0.055 0.352 RESID 124 (H): 4.165 -0.324 ----- 1.326 0.147 0.029 DATA CS_STAT_INFO N RMS: 3.425 ppm Count: 99 Average Difference: -0.454 +/- 3.412 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 114 Average Difference: 0.103 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.619 ppm Count: 121 Average Difference: 0.201 +/- 1.614 ppm DATA CS_STAT_INFO CB RMS: 1.563 ppm Count: 117 Average Difference: 0.493 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 101 Average Difference: -0.023 +/- 0.650 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.935 1.425 RESID 3 (Q): HA 3.888 3.888 4.296 -0.408 RESID 3 (Q): CA 58.742 58.742 57.418 1.324 RESID 3 (Q): CB 28.383 28.383 28.802 -0.419 RESID 3 (Q): H 9.398 9.398 8.646 0.752 RESID 4 (E): N 119.689 119.689 120.175 -0.486 RESID 4 (E): HA 4.674 4.674 4.137 0.537 RESID 4 (E): CA 57.807 57.807 58.369 -0.562 RESID 4 (E): CB 28.700 28.700 28.911 -0.211 RESID 4 (E): H 7.464 7.464 8.897 -1.433 RESID 5 (L): N 114.872 114.872 122.383 -7.511 RESID 5 (L): HA 3.701 3.701 4.140 -0.439 RESID 5 (L): CA 57.738 57.738 58.152 -0.414 RESID 5 (L): CB 40.815 40.815 41.989 -1.174 RESID 5 (L): H 8.206 8.206 7.650 0.556 RESID 6 (S): N 109.762 109.762 112.856 -3.094 RESID 6 (S): HA 4.092 4.092 4.122 -0.030 RESID 6 (S): CA 60.415 60.415 61.791 -1.376 RESID 6 (S): CB 63.391 63.391 62.675 0.716 RESID 6 (S): H 8.253 8.253 8.284 -0.031 RESID 7 (Q): N 117.498 117.498 122.779 -5.281 RESID 7 (Q): HA 3.955 3.955 4.136 -0.181 RESID 7 (Q): CA 58.425 58.425 58.791 -0.366 RESID 7 (Q): CB 28.739 28.739 28.642 0.097 RESID 7 (Q): H 8.673 8.673 8.015 0.658 RESID 8 (H): HA 3.797 3.797 4.218 -0.421 RESID 8 (H): CA 59.055 59.055 60.092 -1.037 RESID 8 (H): CB 29.109 29.109 30.056 -0.947 RESID 9 (E): N 120.354 120.354 119.669 0.685 RESID 9 (E): HA 3.959 3.959 4.080 -0.121 RESID 9 (E): CA 60.258 60.258 60.010 0.248 RESID 9 (E): CB 29.227 29.227 29.545 -0.318 RESID 9 (E): H 7.690 7.690 8.566 -0.876 RESID 10 (R): N 118.753 118.753 119.592 -0.839 RESID 10 (R): HA 4.099 4.099 4.076 0.023 RESID 10 (R): CA 58.221 58.221 59.328 -1.107 RESID 10 (R): CB 29.095 29.095 30.251 -1.156 RESID 10 (R): H 8.928 8.928 7.834 1.094 RESID 11 (Y): N 121.288 121.288 120.185 1.103 RESID 11 (Y): HA 4.189 4.189 4.195 -0.006 RESID 11 (Y): CA 61.236 61.236 62.227 -0.991 RESID 11 (Y): CB 37.861 37.861 38.265 -0.404 RESID 11 (Y): H 7.562 7.562 8.847 -1.285 RESID 12 (V): N 119.304 119.304 119.590 -0.286 RESID 12 (V): HA 3.083 3.083 3.695 -0.612 RESID 12 (V): CA 66.835 66.835 66.619 0.216 RESID 12 (V): CB 31.099 31.099 31.270 -0.171 RESID 12 (V): H 8.075 8.075 8.186 -0.111 RESID 13 (E): N 119.685 119.685 119.295 0.390 RESID 13 (E): HA 4.155 4.155 4.045 0.111 RESID 13 (E): CA 59.425 59.425 59.253 0.172 RESID 13 (E): CB 29.188 29.188 28.919 0.269 RESID 13 (E): H 8.278 8.278 7.741 0.537 RESID 14 (Q): N 119.682 119.682 119.961 -0.279 RESID 14 (Q): HA 3.656 3.656 4.080 -0.424 RESID 14 (Q): CA 59.969 59.969 58.563 1.406 RESID 14 (Q): CB 29.673 29.673 28.313 1.360 RESID 14 (Q): H 7.653 7.653 8.148 -0.495 RESID 15 (L): N 121.000 121.000 118.958 2.042 RESID 15 (L): HA 3.921 3.921 4.080 -0.159 RESID 15 (L): CA 58.455 58.455 57.314 1.141 RESID 15 (L): CB 40.760 40.760 41.061 -0.301 RESID 15 (L): H 8.402 8.402 8.740 -0.338 RESID 16 (K): HA 3.696 3.696 3.900 -0.204 RESID 16 (K): CA 60.258 60.258 60.363 -0.105 RESID 16 (K): CB 32.135 32.135 32.284 -0.149 RESID 17 (Q): N 117.558 117.558 118.342 -0.784 RESID 17 (Q): HA 3.887 3.887 4.111 -0.224 RESID 17 (Q): CA 58.442 58.442 58.615 -0.173 RESID 17 (Q): CB 28.045 28.045 28.762 -0.717 RESID 17 (Q): H 7.849 7.849 7.792 0.057 RESID 18 (A): N 120.288 120.288 123.354 -3.066 RESID 18 (A): HA 3.788 3.788 4.202 -0.414 RESID 18 (A): CA 54.893 54.893 54.805 0.088 RESID 18 (A): CB 17.396 17.396 18.638 -1.242 RESID 18 (A): H 8.504 8.504 8.169 0.335 RESID 19 (L): N 116.974 116.974 118.557 -1.583 RESID 19 (L): HA 3.759 3.759 4.069 -0.310 RESID 19 (L): CA 57.552 57.552 57.041 0.510 RESID 19 (L): CB 40.693 40.693 41.892 -1.199 RESID 19 (L): H 8.143 8.143 8.484 -0.341 RESID 20 (K): N 117.776 117.776 121.644 -3.868 RESID 20 (K): HA 3.955 3.955 4.079 -0.124 RESID 20 (K): CA 59.544 59.544 59.597 -0.053 RESID 20 (K): CB 30.486 30.486 32.345 -1.859 RESID 20 (K): H 8.340 8.340 7.974 0.366 RESID 21 (T): N 116.373 116.373 112.479 3.894 RESID 21 (T): HA 4.107 4.107 4.215 -0.108 RESID 21 (T): CA 64.611 64.611 64.523 0.088 RESID 21 (T): CB 68.811 68.811 68.403 0.408 RESID 21 (T): H 7.302 7.302 7.991 -0.689 RESID 22 (R): N 118.647 118.647 119.618 -0.971 RESID 22 (R): HA 4.362 4.362 4.453 -0.091 RESID 22 (R): CA 54.065 54.065 55.824 -1.759 RESID 22 (R): CB 29.528 29.528 31.151 -1.623 RESID 22 (R): H 7.290 7.290 7.827 -0.537 RESID 23 (G): N 108.637 108.637 107.857 0.780 RESID 23 (G): CA 46.112 46.112 45.684 0.428 RESID 23 (G): H 7.881 7.881 7.749 0.132 RESID 24 (V): N 117.390 117.390 124.017 -6.627 RESID 24 (V): HA 4.014 4.014 3.845 0.169 RESID 24 (V): CA 61.668 61.668 61.869 -0.201 RESID 24 (V): CB 32.372 32.372 28.632 3.740 RESID 24 (V): H 7.333 7.333 7.590 -0.257 RESID 25 (K): N 127.322 127.322 120.484 6.838 RESID 25 (K): HA 4.332 4.332 3.863 0.469 RESID 25 (K): CA 55.762 55.762 57.711 -1.949 RESID 25 (K): CB 31.761 31.761 31.522 0.239 RESID 25 (K): H 8.722 8.722 8.346 0.376 RESID 26 (V): N 120.568 120.568 118.682 1.886 RESID 26 (V): HA 4.078 4.078 4.223 -0.144 RESID 26 (V): CA 60.665 60.665 61.053 -0.388 RESID 26 (V): CB 33.647 33.647 33.827 -0.180 RESID 26 (V): H 7.119 7.119 8.069 -0.950 RESID 27 (K): N 125.675 125.675 124.205 1.470 RESID 27 (K): HA 4.326 4.326 4.468 -0.142 RESID 27 (K): CA 55.411 55.411 55.281 0.130 RESID 27 (K): CB 31.959 31.959 34.912 -2.953 RESID 27 (K): H 8.570 8.570 8.014 0.556 RESID 28 (Y): HA 4.017 4.017 4.512 -0.495 RESID 28 (Y): CA 56.412 56.412 58.882 -2.470 RESID 28 (Y): CB 40.840 40.840 39.047 1.793 RESID 29 (A): N 120.743 120.743 128.446 -7.703 RESID 29 (A): HA 3.668 3.668 4.145 -0.477 RESID 29 (A): CA 54.678 54.678 55.171 -0.493 RESID 29 (A): CB 18.000 18.000 19.137 -1.137 RESID 29 (A): H 8.323 8.323 8.837 -0.514 RESID 30 (D): N 117.202 117.202 117.338 -0.136 RESID 30 (D): HA 4.281 4.281 4.371 -0.090 RESID 30 (D): CA 56.553 56.553 56.105 0.448 RESID 30 (D): CB 39.807 39.807 40.114 -0.307 RESID 30 (D): H 6.872 6.872 8.445 -1.573 RESID 31 (L): N 122.273 122.273 119.860 2.413 RESID 31 (L): HA 3.546 3.546 4.333 -0.787 RESID 31 (L): CA 56.725 56.725 57.119 -0.394 RESID 31 (L): CB 40.658 40.658 42.424 -1.766 RESID 31 (L): H 7.433 7.433 7.690 -0.257 RESID 32 (L): N 123.376 123.376 117.645 5.731 RESID 32 (L): HA 3.615 3.615 4.162 -0.547 RESID 32 (L): CA 58.096 58.096 57.596 0.500 RESID 32 (L): CB 40.542 40.542 41.789 -1.247 RESID 32 (L): H 8.727 8.727 7.864 0.863 RESID 33 (K): N 118.078 118.078 121.193 -3.115 RESID 33 (K): HA 4.213 4.213 4.080 0.133 RESID 33 (K): CA 59.098 59.098 59.814 -0.716 RESID 33 (K): CB 31.890 31.890 32.095 -0.205 RESID 33 (K): H 7.149 7.149 7.849 -0.700 RESID 34 (F): N 117.398 117.398 120.247 -2.849 RESID 34 (F): CA 56.695 56.695 61.717 -5.022 RESID 34 (F): CB 41.219 41.219 39.083 2.136 RESID 34 (F): H 7.633 7.633 7.801 -0.168 RESID 35 (F): HA 3.793 3.793 4.055 -0.262 RESID 35 (F): CA 61.592 61.592 62.075 -0.484 RESID 35 (F): CB 37.014 37.014 39.230 -2.216 RESID 36 (D): N 120.136 120.136 119.780 0.356 RESID 36 (D): HA 4.096 4.096 4.467 -0.371 RESID 36 (D): CA 56.941 56.941 57.614 -0.673 RESID 36 (D): CB 39.104 39.104 40.512 -1.408 RESID 36 (D): H 8.330 8.330 8.812 -0.482 RESID 37 (F): N 121.883 121.883 121.278 0.605 RESID 37 (F): HA 4.258 4.258 4.156 0.102 RESID 37 (F): CA 59.698 59.698 61.362 -1.664 RESID 37 (F): CB 40.185 40.185 39.220 0.965 RESID 37 (F): H 7.794 7.794 8.474 -0.680 RESID 38 (V): N 118.525 118.525 118.172 0.353 RESID 38 (V): HA 3.039 3.039 3.601 -0.562 RESID 38 (V): CA 66.882 66.882 66.087 0.795 RESID 38 (V): CB 30.688 30.688 30.989 -0.301 RESID 38 (V): H 8.262 8.262 7.745 0.517 RESID 39 (K): HA 3.456 3.456 3.982 -0.526 RESID 39 (K): CA 59.054 59.054 58.984 0.070 RESID 39 (K): CB 31.696 31.696 32.193 -0.497 RESID 40 (D): HA 4.445 4.445 4.558 -0.113 RESID 40 (D): CA 56.985 56.985 56.292 0.693 RESID 40 (D): CB 40.692 40.692 41.471 -0.779 RESID 41 (I): N 120.641 120.641 118.155 2.486 RESID 41 (I): HA 4.025 4.025 4.125 -0.100 RESID 41 (I): CA 61.652 61.652 64.414 -2.762 RESID 41 (I): CB 38.064 38.064 38.524 -0.460 RESID 41 (I): H 8.788 8.788 7.838 0.950 RESID 42 (C): N 117.896 117.896 117.031 0.865 RESID 42 (C): CA 56.172 56.172 55.427 0.745 RESID 42 (C): CB 28.324 28.324 29.806 -1.482 RESID 42 (C): H 7.180 7.180 7.404 -0.224 RESID 43 (P): HA 4.315 4.315 4.142 0.173 RESID 43 (P): CA 65.003 65.003 64.668 0.335 RESID 43 (P): CB 30.715 30.715 31.392 -0.677 RESID 44 (W): N 113.823 113.823 116.751 -2.928 RESID 44 (W): HA 4.305 4.305 4.261 0.044 RESID 44 (W): CA 55.398 55.398 57.885 -2.487 RESID 44 (W): CB 27.811 27.811 29.426 -1.615 RESID 44 (W): H 6.591 6.591 7.923 -1.332 RESID 45 (F): N 123.100 123.100 116.098 7.002 RESID 45 (F): HA 4.001 4.001 5.016 -1.015 RESID 45 (F): CA 62.809 62.809 54.801 8.008 RESID 45 (F): CB 34.935 34.935 38.474 -3.539 RESID 45 (F): H 7.239 7.239 7.741 -0.502 RESID 46 (P): HA 4.012 4.012 4.186 -0.174 RESID 46 (P): CA 64.531 64.531 64.593 -0.062 RESID 46 (P): CB 30.487 30.487 31.661 -1.174 RESID 47 (Q): N 114.502 114.502 116.290 -1.788 RESID 47 (Q): HA 3.937 3.937 4.142 -0.205 RESID 47 (Q): CA 58.404 58.404 57.838 0.566 RESID 47 (Q): CB 28.320 28.320 27.673 0.647 RESID 47 (Q): H 6.518 6.518 8.525 -2.007 RESID 48 (E): N 117.358 117.358 119.179 -1.821 RESID 48 (E): HA 4.038 4.038 4.241 -0.203 RESID 48 (E): CA 58.172 58.172 56.984 1.188 RESID 48 (E): CB 28.954 28.954 30.701 -1.747 RESID 48 (E): H 7.318 7.318 7.983 -0.665 RESID 49 (G): N 105.534 105.534 108.956 -3.422 RESID 49 (G): CA 47.303 47.303 45.697 1.606 RESID 49 (G): H 7.296 7.296 7.834 -0.538 RESID 50 (T): N 114.069 114.069 113.937 0.132 RESID 50 (T): HA 4.234 4.234 4.803 -0.569 RESID 50 (T): CA 61.683 61.683 59.910 1.772 RESID 50 (T): CB 70.718 70.718 71.028 -0.310 RESID 50 (T): H 7.597 7.597 7.802 -0.205 RESID 51 (I): HA 4.125 4.125 4.293 -0.168 RESID 51 (I): CA 59.870 59.870 61.143 -1.273 RESID 51 (I): CB 35.288 35.288 39.036 -3.748 RESID 52 (D): N 121.791 121.791 126.800 -5.009 RESID 52 (D): HA 4.623 4.623 4.903 -0.280 RESID 52 (D): CA 51.732 51.732 52.914 -1.182 RESID 52 (D): CB 42.461 42.461 44.141 -1.680 RESID 52 (D): H 7.168 7.168 8.246 -1.078 RESID 53 (I): N 119.537 119.537 118.862 0.675 RESID 53 (I): HA 4.135 4.135 4.523 -0.388 RESID 53 (I): CA 61.796 61.796 62.269 -0.473 RESID 53 (I): CB 37.815 37.815 39.292 -1.477 RESID 53 (I): H 8.336 8.336 8.522 -0.186 RESID 54 (K): N 123.592 123.592 121.270 2.322 RESID 54 (K): HA 4.105 4.105 4.167 -0.062 RESID 54 (K): CA 59.972 59.972 59.405 0.567 RESID 54 (K): CB 31.748 31.748 31.989 -0.241 RESID 54 (K): H 8.104 8.104 8.556 -0.452 RESID 55 (R): N 120.511 120.511 120.277 0.234 RESID 55 (R): HA 4.301 4.301 4.118 0.183 RESID 55 (R): CA 59.903 59.903 59.496 0.407 RESID 55 (R): CB 30.056 30.056 29.797 0.259 RESID 55 (R): H 9.196 9.196 8.384 0.812 RESID 56 (W): N 120.681 120.681 121.762 -1.081 RESID 56 (W): HA 4.703 4.703 4.464 0.239 RESID 56 (W): CA 59.406 59.406 60.195 -0.789 RESID 56 (W): CB 30.014 30.014 29.011 1.003 RESID 56 (W): H 8.899 8.899 8.420 0.479 RESID 57 (R): N 122.115 122.115 119.393 2.722 RESID 57 (R): HA 4.407 4.407 3.310 1.097 RESID 57 (R): CA 60.027 60.027 59.450 0.577 RESID 57 (R): CB 29.786 29.786 29.748 0.038 RESID 57 (R): H 9.210 9.210 8.130 1.080 RESID 58 (R): N 120.918 120.918 119.195 1.723 RESID 58 (R): CA 59.845 59.845 59.059 0.786 RESID 58 (R): CB 29.729 29.729 29.997 -0.268 RESID 58 (R): H 7.640 7.640 7.673 -0.033 RESID 59 (V): HA 3.764 3.764 3.814 -0.050 RESID 59 (V): CA 66.000 66.000 65.540 0.460 RESID 59 (V): CB 30.832 30.832 31.591 -0.759 RESID 59 (V): H 7.916 7.916 7.608 0.308 RESID 60 (G): N 106.856 106.856 107.098 -0.242 RESID 60 (G): CA 46.081 46.081 46.983 -0.901 RESID 60 (G): H 7.623 7.623 8.143 -0.520 RESID 61 (D): N 123.308 123.308 122.729 0.579 RESID 61 (D): HA 4.225 4.225 4.466 -0.241 RESID 61 (D): CA 56.800 56.800 57.117 -0.317 RESID 61 (D): CB 39.484 39.484 40.845 -1.361 RESID 61 (D): H 8.203 8.203 8.029 0.174 RESID 62 (C): N 120.841 120.841 118.517 2.324 RESID 62 (C): HA 4.238 4.238 4.037 0.201 RESID 62 (C): CA 62.950 62.950 64.408 -1.458 RESID 62 (C): CB 26.503 26.503 27.592 -1.089 RESID 62 (C): H 7.795 7.795 7.650 0.145 RESID 63 (F): N 119.763 119.763 120.078 -0.315 RESID 63 (F): HA 4.278 4.278 4.346 -0.068 RESID 63 (F): CA 58.657 58.657 61.498 -2.841 RESID 63 (F): CB 36.990 36.990 39.404 -2.414 RESID 63 (F): H 8.647 8.647 8.083 0.564 RESID 64 (Q): N 118.578 118.578 119.410 -0.832 RESID 64 (Q): HA 4.308 4.308 4.032 0.276 RESID 64 (Q): CA 59.333 59.333 58.769 0.564 RESID 64 (Q): CB 28.579 28.579 28.196 0.383 RESID 64 (Q): H 8.261 8.261 8.406 -0.145 RESID 65 (D): N 119.534 119.534 121.880 -2.346 RESID 65 (D): HA 4.484 4.484 4.284 0.200 RESID 65 (D): CA 57.329 57.329 57.142 0.187 RESID 65 (D): CB 39.671 39.671 40.910 -1.239 RESID 65 (D): H 8.338 8.338 8.358 -0.020 RESID 66 (Y): N 123.600 123.600 122.036 1.564 RESID 66 (Y): HA 4.502 4.502 4.018 0.484 RESID 66 (Y): CA 61.231 61.231 61.899 -0.668 RESID 66 (Y): CB 38.433 38.433 38.246 0.187 RESID 66 (Y): H 7.804 7.804 8.282 -0.478 RESID 67 (Y): N 122.825 122.825 118.636 4.189 RESID 67 (Y): HA 3.997 3.997 3.569 0.428 RESID 67 (Y): CA 61.903 61.903 61.303 0.600 RESID 67 (Y): CB 38.946 38.946 38.215 0.731 RESID 67 (Y): H 9.100 9.100 8.309 0.791 RESID 68 (N): N 118.826 118.826 116.650 2.176 RESID 68 (N): HA 4.283 4.283 4.196 0.087 RESID 68 (N): CA 55.432 55.432 55.542 -0.110 RESID 68 (N): CB 37.876 37.876 38.348 -0.472 RESID 68 (N): H 8.853 8.853 8.314 0.539 RESID 69 (T): N 114.242 114.242 113.789 0.453 RESID 69 (T): HA 3.837 3.837 3.815 0.022 RESID 69 (T): CA 65.328 65.328 65.585 -0.257 RESID 69 (T): CB 69.249 69.249 68.388 0.861 RESID 69 (T): H 7.847 7.847 7.930 -0.083 RESID 70 (F): N 117.970 117.970 118.250 -0.280 RESID 70 (F): HA 4.564 4.564 4.573 -0.009 RESID 70 (F): CA 58.242 58.242 58.213 0.029 RESID 70 (F): CB 41.074 41.074 39.502 1.572 RESID 70 (F): H 8.489 8.489 7.256 1.233 RESID 71 (G): N 109.516 109.516 105.513 4.003 RESID 71 (G): CA 45.032 45.032 44.566 0.466 RESID 71 (G): H 7.968 7.968 7.861 0.107 RESID 72 (P): HA 4.711 4.711 4.440 0.271 RESID 72 (P): CA 63.297 63.297 62.532 0.765 RESID 72 (P): CB 31.744 31.744 32.178 -0.434 RESID 73 (E): N 117.720 117.720 124.660 -6.940 RESID 73 (E): HA 3.899 3.899 4.189 -0.290 RESID 73 (E): CA 58.736 58.736 58.667 0.069 RESID 73 (E): CB 28.863 28.863 30.134 -1.272 RESID 73 (E): H 8.586 8.586 8.830 -0.244 RESID 74 (K): N 116.974 116.974 118.474 -1.500 RESID 74 (K): HA 4.389 4.389 4.489 -0.100 RESID 74 (K): CA 55.185 55.185 56.488 -1.303 RESID 74 (K): CB 34.087 34.087 32.934 1.153 RESID 74 (K): H 7.505 7.505 8.353 -0.848 RESID 75 (V): N 117.309 117.309 121.657 -4.348 RESID 75 (V): HA 4.313 4.313 4.500 -0.187 RESID 75 (V): CA 62.045 62.045 60.269 1.776 RESID 75 (V): CB 31.984 31.984 32.786 -0.802 RESID 75 (V): H 7.402 7.402 7.816 -0.414 RESID 76 (P): HA 4.562 4.562 4.648 -0.086 RESID 76 (P): CA 61.687 61.687 63.205 -1.518 RESID 76 (P): CB 31.731 31.731 32.764 -1.034 RESID 77 (V): N 120.870 120.870 123.859 -2.989 RESID 77 (V): HA 3.828 3.828 4.229 -0.401 RESID 77 (V): CA 65.838 65.838 64.184 1.654 RESID 77 (V): CB 31.387 31.387 32.152 -0.765 RESID 77 (V): H 8.473 8.473 8.721 -0.248 RESID 78 (I): HA 3.852 3.852 3.868 -0.016 RESID 78 (I): CA 61.125 61.125 64.261 -3.136 RESID 78 (I): CB 37.135 37.135 37.041 0.094 RESID 78 (I): H 8.388 8.388 8.143 0.245 RESID 79 (A): N 123.960 123.960 123.866 0.094 RESID 79 (A): HA 3.890 3.890 4.041 -0.151 RESID 79 (A): CA 54.889 54.889 54.693 0.196 RESID 79 (A): CB 17.623 17.623 18.154 -0.531 RESID 79 (A): H 7.953 7.953 7.708 0.245 RESID 80 (F): N 114.330 114.330 114.438 -0.108 RESID 80 (F): HA 4.431 4.431 4.377 0.054 RESID 80 (F): CA 61.312 61.312 59.945 1.367 RESID 80 (F): CB 37.656 37.656 39.209 -1.553 RESID 80 (F): H 7.499 7.499 8.144 -0.645 RESID 81 (S): N 115.971 115.971 115.284 0.687 RESID 81 (S): HA 4.206 4.206 4.324 -0.118 RESID 81 (S): CA 58.432 58.432 59.574 -1.142 RESID 81 (S): CB 63.575 63.575 63.220 0.355 RESID 81 (S): H 8.225 8.225 7.688 0.537 RESID 82 (Y): N 121.997 121.997 123.158 -1.161 RESID 82 (Y): HA 4.447 4.447 4.239 0.208 RESID 82 (Y): CA 55.885 55.885 60.545 -4.660 RESID 82 (Y): CB 37.838 37.838 38.719 -0.881 RESID 82 (Y): H 8.378 8.378 7.742 0.636 RESID 83 (W): N 120.268 120.268 119.163 1.105 RESID 83 (W): CA 57.393 57.393 59.483 -2.090 RESID 83 (W): CB 28.894 28.894 28.437 0.457 RESID 83 (W): H 8.546 8.546 9.489 -0.943 RESID 84 (N): HA 4.220 4.220 4.176 0.044 RESID 84 (N): CA 56.629 56.629 56.182 0.447 RESID 84 (N): CB 39.065 39.065 37.719 1.346 RESID 85 (L): HA 4.046 4.046 4.111 -0.065 RESID 85 (L): CA 58.142 58.142 57.169 0.973 RESID 85 (L): CB 41.692 41.692 42.075 -0.383 RESID 86 (I): N 117.000 117.000 119.657 -2.657 RESID 86 (I): HA 3.446 3.446 3.597 -0.151 RESID 86 (I): CA 61.283 61.283 63.510 -2.227 RESID 86 (I): CB 34.412 34.412 36.131 -1.719 RESID 86 (I): H 7.882 7.882 7.688 0.194 RESID 87 (K): HA 3.226 3.226 4.112 -0.886 RESID 87 (K): CA 59.996 59.996 59.400 0.596 RESID 87 (K): CB 31.050 31.050 32.419 -1.369 RESID 88 (E): N 116.404 116.404 117.710 -1.306 RESID 88 (E): HA 3.847 3.847 4.474 -0.627 RESID 88 (E): CA 58.911 58.911 58.289 0.621 RESID 88 (E): CB 28.969 28.969 29.192 -0.223 RESID 88 (E): H 7.689 7.689 7.849 -0.160 RESID 89 (L): N 118.193 118.193 121.483 -3.290 RESID 89 (L): HA 3.889 3.889 4.207 -0.318 RESID 89 (L): CA 57.963 57.963 56.955 1.008 RESID 89 (L): CB 41.300 41.300 42.211 -0.911 RESID 89 (L): H 7.415 7.415 7.760 -0.345 RESID 90 (I): N 115.471 115.471 120.345 -4.874 RESID 90 (I): HA 3.418 3.418 3.742 -0.324 RESID 90 (I): CA 64.908 64.908 64.231 0.677 RESID 90 (I): CB 37.594 37.594 37.713 -0.119 RESID 90 (I): H 7.718 7.718 7.718 0.000 RESID 91 (D): HA 3.720 3.720 4.520 -0.800 RESID 91 (D): CA 57.664 57.664 57.014 0.650 RESID 91 (D): CB 40.532 40.532 39.977 0.555 RESID 92 (K): N 119.253 119.253 118.958 0.295 RESID 92 (K): CA 58.897 58.897 56.425 2.472 RESID 92 (K): CB 31.988 31.988 31.899 0.089 RESID 92 (K): H 7.869 7.869 7.695 0.174 RESID 93 (K): HA 4.531 4.531 4.049 0.482 RESID 93 (K): CA 55.258 55.258 58.586 -3.328 RESID 93 (K): CB 32.169 32.169 31.918 0.251 RESID 94 (E): N 116.729 116.729 120.675 -3.946 RESID 94 (E): HA 4.133 4.133 4.110 0.023 RESID 94 (E): CA 59.319 59.319 59.052 0.267 RESID 94 (E): CB 27.375 27.375 29.264 -1.889 RESID 94 (E): H 8.393 8.393 7.923 0.470 RESID 95 (V): N 121.696 121.696 117.255 4.441 RESID 95 (V): HA 4.482 4.482 3.879 0.603 RESID 95 (V): CA 66.721 66.721 63.567 3.154 RESID 95 (V): CB 33.894 33.894 32.466 1.428 RESID 95 (V): H 7.923 7.923 7.593 0.330 RESID 97 (P): HA 4.358 4.358 4.703 -0.345 RESID 97 (P): CA 62.607 62.607 62.553 0.054 RESID 97 (P): CB 31.874 31.874 32.448 -0.574 RESID 98 (Q): N 117.731 117.731 118.820 -1.089 RESID 98 (Q): HA 3.925 3.925 4.015 -0.090 RESID 98 (Q): CA 58.608 58.608 59.120 -0.512 RESID 98 (Q): CB 28.521 28.521 28.239 0.281 RESID 98 (Q): H 8.359 8.359 8.698 -0.339 RESID 99 (V): N 121.326 121.326 118.842 2.484 RESID 99 (V): HA 3.420 3.420 3.778 -0.358 RESID 99 (V): CA 66.404 66.404 65.790 0.614 RESID 99 (V): CB 31.619 31.619 31.261 0.358 RESID 99 (V): H 7.901 7.901 8.158 -0.257 RESID 100 (M): N 120.447 120.447 116.460 3.987 RESID 100 (M): HA 3.812 3.812 4.421 -0.609 RESID 100 (M): CA 59.297 59.297 56.227 3.070 RESID 100 (M): CB 32.099 32.099 32.123 -0.024 RESID 100 (M): H 7.509 7.509 7.786 -0.277 RESID 101 (A): N 119.458 119.458 121.669 -2.211 RESID 101 (A): HA 4.210 4.210 4.210 0.000 RESID 101 (A): CA 54.752 54.752 54.483 0.269 RESID 101 (A): CB 17.521 17.521 18.476 -0.955 RESID 101 (A): H 7.889 7.889 7.632 0.257 RESID 102 (A): N 119.627 119.627 121.617 -1.990 RESID 102 (A): HA 3.993 3.993 4.142 -0.149 RESID 102 (A): CA 54.888 54.888 54.763 0.125 RESID 102 (A): CB 17.344 17.344 18.260 -0.916 RESID 102 (A): H 7.563 7.563 8.367 -0.804 RESID 103 (V): N 122.690 122.690 118.204 4.486 RESID 103 (V): HA 4.073 4.073 3.892 0.181 RESID 103 (V): CA 61.685 61.685 66.031 -4.346 RESID 103 (V): CB 33.222 33.222 31.094 2.128 RESID 103 (V): H 8.828 8.828 8.026 0.802 RESID 104 (A): N 128.041 128.041 119.198 8.843 RESID 104 (A): HA 4.269 4.269 4.163 0.106 RESID 104 (A): CA 52.141 52.141 54.487 -2.346 RESID 104 (A): CB 18.940 18.940 18.401 0.539 RESID 104 (A): H 8.367 8.367 7.575 0.792 RESID 105 (Q): N 120.265 120.265 116.815 3.450 RESID 105 (Q): CA 56.931 56.931 57.260 -0.329 RESID 105 (Q): CB 29.020 29.020 30.327 -1.307 RESID 105 (Q): H 8.356 8.356 7.759 0.597 RESID 106 (T): HA 4.320 4.320 4.179 0.141 RESID 106 (T): CA 61.346 61.346 65.005 -3.659 RESID 106 (T): CB 69.293 69.293 69.116 0.177 RESID 107 (E): N 122.706 122.706 118.976 3.730 RESID 107 (E): HA 4.182 4.182 4.517 -0.335 RESID 107 (E): CA 56.576 56.576 56.903 -0.327 RESID 107 (E): CB 29.936 29.936 31.913 -1.977 RESID 107 (E): H 8.404 8.404 7.546 0.858 RESID 108 (E): N 122.034 122.034 117.343 4.691 RESID 108 (E): HA 4.161 4.161 4.163 -0.002 RESID 108 (E): CA 56.649 56.649 57.206 -0.557 RESID 108 (E): CB 29.676 29.676 29.477 0.199 RESID 108 (E): H 7.341 7.341 7.683 -0.342 RESID 109 (I): N 122.151 122.151 120.318 1.833 RESID 109 (I): HA 4.047 4.047 4.402 -0.355 RESID 109 (I): CA 61.565 61.565 60.024 1.541 RESID 109 (I): CB 38.104 38.104 38.360 -0.256 RESID 109 (I): H 8.058 8.058 8.691 -0.633 RESID 110 (L): N 122.427 122.427 121.429 0.998 RESID 110 (L): HA 4.276 4.276 4.081 0.195 RESID 110 (L): CA 55.151 55.151 56.780 -1.629 RESID 110 (L): CB 32.255 32.255 41.365 -9.110 RESID 110 (L): H 8.194 8.194 8.093 0.101 RESID 111 (K): HA 4.247 4.247 4.224 0.023 RESID 111 (K): CA 56.137 56.137 57.687 -1.550 RESID 111 (K): CB 32.569 32.569 32.669 -0.099 RESID 112 (S): N 116.453 116.453 113.776 2.677 RESID 112 (S): HA 4.175 4.175 4.013 0.162 RESID 112 (S): CA 58.311 58.311 60.843 -2.532 RESID 112 (S): CB 63.441 63.441 62.378 1.063 RESID 112 (S): H 8.204 8.204 8.242 -0.038 RESID 113 (N): N 119.747 119.747 116.636 3.111 RESID 113 (N): HA 4.644 4.644 4.792 -0.148 RESID 113 (N): CA 53.645 53.645 52.864 0.781 RESID 113 (N): CB 38.646 38.646 38.769 -0.123 RESID 113 (N): H 7.944 7.944 8.144 -0.200 RESID 114 (S): N 115.433 115.433 116.536 -1.103 RESID 114 (S): HA 4.336 4.336 4.447 -0.111 RESID 114 (S): CA 58.711 58.711 58.981 -0.270 RESID 114 (S): CB 63.308 63.308 60.670 2.638 RESID 114 (S): H 7.962 7.962 8.545 -0.583 RESID 115 (Q): N 121.682 121.682 120.136 1.546 RESID 115 (Q): HA 4.274 4.274 4.539 -0.265 RESID 115 (Q): CA 56.193 56.193 54.211 1.982 RESID 115 (Q): CB 28.807 28.807 31.166 -2.359 RESID 115 (Q): H 8.207 8.207 8.130 0.077 RESID 116 (T): N 114.715 114.715 110.687 4.028 RESID 116 (T): HA 4.225 4.225 4.735 -0.510 RESID 116 (T): CA 62.109 62.109 59.698 2.411 RESID 116 (T): CB 69.336 69.336 72.242 -2.906 RESID 116 (T): H 8.062 8.062 7.738 0.324 RESID 117 (D): N 122.602 122.602 123.913 -1.311 RESID 117 (D): HA 4.568 4.568 4.345 0.223 RESID 117 (D): CA 54.204 54.204 57.136 -2.932 RESID 117 (D): CB 40.665 40.665 40.039 0.626 RESID 117 (D): H 8.065 8.065 8.689 -0.624 RESID 118 (L): N 122.140 122.140 119.346 2.794 RESID 118 (L): HA 4.155 4.155 4.332 -0.177 RESID 118 (L): CA 55.423 55.423 53.979 1.444 RESID 118 (L): CB 41.873 41.873 41.712 0.161 RESID 118 (L): H 8.085 8.085 7.870 0.215 RESID 119 (E): N 119.672 119.672 116.208 3.464 RESID 119 (E): HA 4.068 4.068 3.928 0.140 RESID 119 (E): CA 56.565 56.565 56.871 -0.306 RESID 119 (E): CB 29.572 29.572 26.925 2.647 RESID 119 (E): H 8.143 8.143 7.739 0.404 RESID 120 (H): N 118.301 118.301 117.366 0.935 RESID 120 (H): CA 55.883 55.883 58.177 -2.294 RESID 120 (H): CB 29.270 29.270 29.427 -0.157 RESID 120 (H): H 8.107 8.107 8.237 -0.130 RESID 121 (H): HA 4.008 4.008 4.827 -0.819 RESID 121 (H): CA 55.166 55.166 56.357 -1.191 RESID 121 (H): CB 28.759 28.759 30.344 -1.585 RESID 122 (H): N 122.407 122.407 118.072 4.335 RESID 122 (H): HA 4.218 4.218 4.823 -0.605 RESID 122 (H): CA 56.081 56.081 54.073 2.008 RESID 122 (H): CB 29.371 29.371 33.343 -3.972 RESID 122 (H): H 8.489 8.489 8.061 0.428 RESID 123 (H): N 122.868 122.868 117.857 5.011 RESID 123 (H): HA 4.387 4.387 4.224 0.163 RESID 123 (H): CA 56.310 56.310 57.073 -0.763 RESID 123 (H): CB 29.502 29.502 29.269 0.233 RESID 123 (H): H 8.596 8.596 8.039 0.557 RESID 124 (H): N 123.734 123.734 120.671 3.063 RESID 124 (H): HA 4.557 4.557 4.979 -0.422 RESID 124 (H): CA 55.385 55.385 54.240 1.145 RESID 124 (H): CB 29.358 29.358 29.016 0.342 RESID 124 (H): H 8.255 8.255 8.222 0.033 N HA C CA CB H RESID 4 (E): -0.486 0.537 ----- -0.562 -0.211 -1.433 RESID 5 (L): -7.511 -0.439 ----- -0.414 -1.174 0.556 RESID 6 (S): -3.094 -0.030 ----- -1.376 0.716 -0.031 RESID 7 (Q): -5.281 -0.181 ----- -0.366 0.097 0.658 RESID 8 (H): ----- -0.421 ----- -1.037 -0.947 ----- RESID 9 (E): 0.685 -0.121 ----- 0.248 -0.318 -0.876 RESID 10 (R): -0.839 0.023 ----- -1.107 -1.156 1.094 RESID 11 (Y): 1.103 -0.006 ----- -0.991 -0.404 -1.285 RESID 12 (V): -0.286 -0.612 ----- 0.216 -0.171 -0.111 RESID 13 (E): 0.390 0.111 ----- 0.172 0.269 0.537 RESID 14 (Q): -0.279 -0.424 ----- 1.406 1.360 -0.495 RESID 15 (L): 2.042 -0.159 ----- 1.141 -0.301 -0.338 RESID 16 (K): ----- -0.204 ----- -0.105 -0.149 ----- RESID 17 (Q): -0.784 -0.224 ----- -0.173 -0.717 0.057 RESID 18 (A): -3.066 -0.414 ----- 0.088 -1.242 0.335 RESID 19 (L): -1.583 -0.310 ----- 0.510 -1.199 -0.341 RESID 20 (K): -3.868 -0.124 ----- -0.053 -1.859 0.366 RESID 21 (T): 3.894 -0.108 ----- 0.088 0.408 -0.689 RESID 22 (R): -0.971 -0.091 ----- -1.759 -1.623 -0.537 RESID 23 (G): 0.780 ----- ----- 0.428 ----- 0.132 RESID 24 (V): -6.627 0.169 ----- -0.201 3.740 -0.257 RESID 25 (K): 6.838 0.469 ----- -1.949 0.239 0.376 RESID 26 (V): 1.886 -0.144 ----- -0.388 -0.180 -0.950 RESID 27 (K): 1.470 -0.142 ----- 0.130 -2.953 0.556 RESID 28 (Y): ----- -0.495 ----- -2.470 1.793 ----- RESID 29 (A): -7.703 -0.477 ----- -0.493 -1.137 -0.514 RESID 30 (D): -0.136 -0.090 ----- 0.448 -0.307 -1.573 RESID 31 (L): 2.413 -0.787 ----- -0.394 -1.766 -0.257 RESID 32 (L): 5.731 -0.547 ----- 0.500 -1.247 0.863 RESID 33 (K): -3.115 0.133 ----- -0.716 -0.205 -0.700 RESID 34 (F): -2.849 ----- ----- -5.022 2.136 -0.168 RESID 35 (F): ----- -0.262 ----- -0.484 -2.216 ----- RESID 36 (D): 0.356 -0.371 ----- -0.673 -1.408 -0.482 RESID 37 (F): 0.605 0.102 ----- -1.664 0.965 -0.680 RESID 38 (V): 0.353 -0.562 ----- 0.795 -0.301 0.517 RESID 39 (K): ----- -0.526 ----- 0.070 -0.497 ----- RESID 40 (D): ----- -0.113 ----- 0.693 -0.779 ----- RESID 41 (I): 2.486 -0.100 ----- -2.762 -0.460 0.950 RESID 42 (C): 0.865 ----- ----- 0.745 -1.482 -0.224 RESID 43 (P): ----- 0.173 ----- 0.335 -0.677 ----- RESID 44 (W): -2.928 0.044 ----- -2.487 -1.615 -1.332 RESID 45 (F): 7.002 -1.015 ----- 8.008 -3.539 -0.502 RESID 46 (P): ----- -0.174 ----- -0.062 -1.174 ----- RESID 47 (Q): -1.788 -0.205 ----- 0.566 0.647 -2.007 RESID 48 (E): -1.821 -0.203 ----- 1.188 -1.747 -0.665 RESID 49 (G): -3.422 ----- ----- 1.606 ----- -0.538 RESID 50 (T): 0.132 -0.569 ----- 1.772 -0.310 -0.205 RESID 51 (I): ----- -0.168 ----- -1.273 -3.748 ----- RESID 52 (D): -5.009 -0.280 ----- -1.182 -1.680 -1.078 RESID 53 (I): 0.675 -0.388 ----- -0.473 -1.477 -0.186 RESID 54 (K): 2.322 -0.062 ----- 0.567 -0.241 -0.452 RESID 55 (R): 0.234 0.183 ----- 0.407 0.259 0.812 RESID 56 (W): -1.081 0.239 ----- -0.789 1.003 0.479 RESID 57 (R): 2.722 1.097 ----- 0.577 0.038 1.080 RESID 58 (R): 1.723 ----- ----- 0.786 -0.268 -0.033 RESID 59 (V): ----- -0.050 ----- 0.460 -0.759 0.308 RESID 60 (G): -0.242 ----- ----- -0.901 ----- -0.520 RESID 61 (D): 0.579 -0.241 ----- -0.317 -1.361 0.174 RESID 62 (C): 2.324 0.201 ----- -1.458 -1.089 0.145 RESID 63 (F): -0.315 -0.068 ----- -2.841 -2.414 0.564 RESID 64 (Q): -0.832 0.276 ----- 0.564 0.383 -0.145 RESID 65 (D): -2.346 0.200 ----- 0.187 -1.239 -0.020 RESID 66 (Y): 1.564 0.484 ----- -0.668 0.187 -0.478 RESID 67 (Y): 4.189 0.428 ----- 0.600 0.731 0.791 RESID 68 (N): 2.176 0.087 ----- -0.110 -0.472 0.539 RESID 69 (T): 0.453 0.022 ----- -0.257 0.861 -0.083 RESID 70 (F): -0.280 -0.009 ----- 0.029 1.572 1.233 RESID 71 (G): 4.003 ----- ----- 0.466 ----- 0.107 RESID 72 (P): ----- 0.271 ----- 0.765 -0.434 ----- RESID 73 (E): -6.940 -0.290 ----- 0.069 -1.272 -0.244 RESID 74 (K): -1.500 -0.100 ----- -1.303 1.153 -0.848 RESID 75 (V): -4.348 -0.187 ----- 1.776 -0.802 -0.414 RESID 76 (P): ----- -0.086 ----- -1.518 -1.034 ----- RESID 77 (V): -2.989 -0.401 ----- 1.654 -0.765 -0.248 RESID 78 (I): ----- -0.016 ----- -3.136 0.094 0.245 RESID 79 (A): 0.094 -0.151 ----- 0.196 -0.531 0.245 RESID 80 (F): -0.108 0.054 ----- 1.367 -1.553 -0.645 RESID 81 (S): 0.687 -0.118 ----- -1.142 0.355 0.537 RESID 82 (Y): -1.161 0.208 ----- -4.660 -0.881 0.636 RESID 83 (W): 1.105 ----- ----- -2.090 0.457 -0.943 RESID 84 (N): ----- 0.044 ----- 0.447 1.346 ----- RESID 85 (L): ----- -0.065 ----- 0.973 -0.383 ----- RESID 86 (I): -2.657 -0.151 ----- -2.227 -1.719 0.194 RESID 87 (K): ----- -0.886 ----- 0.596 -1.369 ----- RESID 88 (E): -1.306 -0.627 ----- 0.621 -0.223 -0.160 RESID 89 (L): -3.290 -0.318 ----- 1.008 -0.911 -0.345 RESID 90 (I): -4.874 -0.324 ----- 0.677 -0.119 0.000 RESID 91 (D): ----- -0.800 ----- 0.650 0.555 ----- RESID 92 (K): 0.295 ----- ----- 2.472 0.089 0.174 RESID 93 (K): ----- 0.482 ----- -3.328 0.251 ----- RESID 94 (E): -3.946 0.023 ----- 0.267 -1.889 0.470 RESID 95 (V): 4.441 0.603 ----- 3.154 1.428 0.330 RESID 97 (P): ----- -0.345 ----- 0.054 -0.574 ----- RESID 98 (Q): -1.089 -0.090 ----- -0.512 0.281 -0.339 RESID 99 (V): 2.484 -0.358 ----- 0.614 0.358 -0.257 RESID 100 (M): 3.987 -0.609 ----- 3.070 -0.024 -0.277 RESID 101 (A): -2.211 0.000 ----- 0.269 -0.955 0.257 RESID 102 (A): -1.990 -0.149 ----- 0.125 -0.916 -0.804 RESID 103 (V): 4.486 0.181 ----- -4.346 2.128 0.802 RESID 104 (A): 8.843 0.106 ----- -2.346 0.539 0.792 RESID 105 (Q): 3.450 ----- ----- -0.329 -1.307 0.597 RESID 106 (T): ----- 0.141 ----- -3.659 0.177 ----- RESID 107 (E): 3.730 -0.335 ----- -0.327 -1.977 0.858 RESID 108 (E): 4.691 -0.002 ----- -0.557 0.199 -0.342 RESID 109 (I): 1.833 -0.355 ----- 1.541 -0.256 -0.633 RESID 110 (L): 0.998 0.195 ----- -1.629 -9.110 0.101 RESID 111 (K): ----- 0.023 ----- -1.550 -0.099 ----- RESID 112 (S): 2.677 0.162 ----- -2.532 1.063 -0.038 RESID 113 (N): 3.111 -0.148 ----- 0.781 -0.123 -0.200 RESID 114 (S): -1.103 -0.111 ----- -0.270 2.638 -0.583 RESID 115 (Q): 1.546 -0.265 ----- 1.982 -2.359 0.077 RESID 116 (T): 4.028 -0.510 ----- 2.411 -2.906 0.324 RESID 117 (D): -1.311 0.223 ----- -2.932 0.626 -0.624 RESID 118 (L): 2.794 -0.177 ----- 1.444 0.161 0.215 RESID 119 (E): 3.464 0.140 ----- -0.306 2.647 0.404 RESID 120 (H): 0.935 ----- ----- -2.294 -0.157 -0.130 RESID 121 (H): ----- -0.819 ----- -1.191 -1.585 ----- RESID 122 (H): 4.335 -0.605 ----- 2.008 -3.972 0.428 RESID 123 (H): 5.011 0.163 ----- -0.763 0.233 0.557 RESID 124 (H): 3.063 -0.422 ----- 1.145 0.342 0.033 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 99 Average Difference: -0.264 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 114 Average Difference: 0.122 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.680 ppm Count: 121 Average Difference: 0.196 +/- 1.676 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 117 Average Difference: 0.481 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 101 Average Difference: 0.059 +/- 0.622 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.495 1.865 RESID 3 (Q): HA 3.888 3.888 4.257 -0.369 RESID 3 (Q): CA 58.742 58.742 57.110 1.632 RESID 3 (Q): CB 28.383 28.383 28.778 -0.395 RESID 3 (Q): H 9.398 9.398 8.645 0.753 RESID 4 (E): N 119.689 119.689 120.106 -0.417 RESID 4 (E): HA 4.674 4.674 4.145 0.529 RESID 4 (E): CA 57.807 57.807 57.949 -0.142 RESID 4 (E): CB 28.700 28.700 29.117 -0.417 RESID 4 (E): H 7.464 7.464 8.818 -1.354 RESID 5 (L): N 114.872 114.872 122.183 -7.311 RESID 5 (L): HA 3.701 3.701 4.089 -0.388 RESID 5 (L): CA 57.738 57.738 58.046 -0.308 RESID 5 (L): CB 40.815 40.815 41.983 -1.168 RESID 5 (L): H 8.206 8.206 7.584 0.622 RESID 6 (S): N 109.762 109.762 113.067 -3.305 RESID 6 (S): HA 4.092 4.092 4.111 -0.019 RESID 6 (S): CA 60.415 60.415 61.873 -1.458 RESID 6 (S): CB 63.391 63.391 62.655 0.736 RESID 6 (S): H 8.253 8.253 8.239 0.014 RESID 7 (Q): N 117.498 117.498 122.680 -5.182 RESID 7 (Q): HA 3.955 3.955 4.198 -0.243 RESID 7 (Q): CA 58.425 58.425 58.728 -0.303 RESID 7 (Q): CB 28.739 28.739 28.650 0.089 RESID 7 (Q): H 8.673 8.673 8.075 0.598 RESID 8 (H): HA 3.797 3.797 4.255 -0.458 RESID 8 (H): CA 59.055 59.055 59.845 -0.790 RESID 8 (H): CB 29.109 29.109 30.070 -0.961 RESID 9 (E): N 120.354 120.354 119.145 1.209 RESID 9 (E): HA 3.959 3.959 4.222 -0.263 RESID 9 (E): CA 60.258 60.258 58.960 1.298 RESID 9 (E): CB 29.227 29.227 29.649 -0.423 RESID 9 (E): H 7.690 7.690 8.385 -0.695 RESID 10 (R): N 118.753 118.753 120.381 -1.628 RESID 10 (R): HA 4.099 4.099 4.043 0.056 RESID 10 (R): CA 58.221 58.221 59.665 -1.444 RESID 10 (R): CB 29.095 29.095 30.189 -1.094 RESID 10 (R): H 8.928 8.928 8.076 0.852 RESID 11 (Y): N 121.288 121.288 118.723 2.565 RESID 11 (Y): HA 4.189 4.189 4.235 -0.046 RESID 11 (Y): CA 61.236 61.236 62.290 -1.054 RESID 11 (Y): CB 37.861 37.861 38.370 -0.508 RESID 11 (Y): H 7.562 7.562 8.792 -1.230 RESID 12 (V): N 119.304 119.304 119.774 -0.470 RESID 12 (V): HA 3.083 3.083 3.652 -0.569 RESID 12 (V): CA 66.835 66.835 66.612 0.223 RESID 12 (V): CB 31.099 31.099 31.744 -0.645 RESID 12 (V): H 8.075 8.075 7.730 0.345 RESID 13 (E): N 119.685 119.685 119.716 -0.031 RESID 13 (E): HA 4.155 4.155 4.001 0.154 RESID 13 (E): CA 59.425 59.425 59.453 -0.028 RESID 13 (E): CB 29.188 29.188 29.449 -0.261 RESID 13 (E): H 8.278 8.278 8.178 0.100 RESID 14 (Q): N 119.682 119.682 120.041 -0.359 RESID 14 (Q): HA 3.656 3.656 4.032 -0.376 RESID 14 (Q): CA 59.969 59.969 58.629 1.340 RESID 14 (Q): CB 29.673 29.673 28.174 1.499 RESID 14 (Q): H 7.653 7.653 8.246 -0.593 RESID 15 (L): N 121.000 121.000 118.540 2.460 RESID 15 (L): HA 3.921 3.921 4.077 -0.156 RESID 15 (L): CA 58.455 58.455 57.131 1.324 RESID 15 (L): CB 40.760 40.760 40.983 -0.223 RESID 15 (L): H 8.402 8.402 8.471 -0.069 RESID 16 (K): HA 3.696 3.696 3.889 -0.193 RESID 16 (K): CA 60.258 60.258 60.418 -0.160 RESID 16 (K): CB 32.135 32.135 32.297 -0.162 RESID 17 (Q): N 117.558 117.558 118.559 -1.001 RESID 17 (Q): HA 3.887 3.887 4.053 -0.166 RESID 17 (Q): CA 58.442 58.442 58.753 -0.311 RESID 17 (Q): CB 28.045 28.045 28.694 -0.649 RESID 17 (Q): H 7.849 7.849 8.112 -0.263 RESID 18 (A): N 120.288 120.288 123.047 -2.759 RESID 18 (A): HA 3.788 3.788 4.178 -0.390 RESID 18 (A): CA 54.893 54.893 54.831 0.062 RESID 18 (A): CB 17.396 17.396 18.602 -1.206 RESID 18 (A): H 8.504 8.504 8.253 0.251 RESID 19 (L): N 116.974 116.974 118.752 -1.778 RESID 19 (L): HA 3.759 3.759 4.052 -0.293 RESID 19 (L): CA 57.552 57.552 57.008 0.544 RESID 19 (L): CB 40.693 40.693 41.881 -1.188 RESID 19 (L): H 8.143 8.143 8.192 -0.049 RESID 20 (K): N 117.776 117.776 121.200 -3.424 RESID 20 (K): HA 3.955 3.955 4.094 -0.139 RESID 20 (K): CA 59.544 59.544 59.655 -0.111 RESID 20 (K): CB 30.486 30.486 32.452 -1.966 RESID 20 (K): H 8.340 8.340 8.110 0.230 RESID 21 (T): N 116.373 116.373 112.248 4.125 RESID 21 (T): HA 4.107 4.107 4.232 -0.125 RESID 21 (T): CA 64.611 64.611 64.507 0.104 RESID 21 (T): CB 68.811 68.811 68.424 0.386 RESID 21 (T): H 7.302 7.302 8.012 -0.710 RESID 22 (R): N 118.647 118.647 119.995 -1.348 RESID 22 (R): HA 4.362 4.362 4.486 -0.124 RESID 22 (R): CA 54.065 54.065 55.676 -1.611 RESID 22 (R): CB 29.528 29.528 30.990 -1.462 RESID 22 (R): H 7.290 7.290 7.673 -0.383 RESID 23 (G): N 108.637 108.637 109.001 -0.364 RESID 23 (G): CA 46.112 46.112 45.583 0.529 RESID 23 (G): H 7.881 7.881 7.729 0.152 RESID 24 (V): N 117.390 117.390 120.816 -3.426 RESID 24 (V): HA 4.014 4.014 4.252 -0.238 RESID 24 (V): CA 61.668 61.668 60.730 0.938 RESID 24 (V): CB 32.372 32.372 29.654 2.718 RESID 24 (V): H 7.333 7.333 7.714 -0.381 RESID 25 (K): N 127.322 127.322 120.135 7.187 RESID 25 (K): HA 4.332 4.332 3.973 0.359 RESID 25 (K): CA 55.762 55.762 57.517 -1.754 RESID 25 (K): CB 31.761 31.761 31.600 0.161 RESID 25 (K): H 8.722 8.722 7.711 1.011 RESID 26 (V): N 120.568 120.568 119.472 1.096 RESID 26 (V): HA 4.078 4.078 4.227 -0.149 RESID 26 (V): CA 60.665 60.665 61.164 -0.499 RESID 26 (V): CB 33.647 33.647 33.720 -0.073 RESID 26 (V): H 7.119 7.119 8.101 -0.982 RESID 27 (K): N 125.675 125.675 123.321 2.354 RESID 27 (K): HA 4.326 4.326 4.451 -0.125 RESID 27 (K): CA 55.411 55.411 55.155 0.256 RESID 27 (K): CB 31.959 31.959 34.881 -2.922 RESID 27 (K): H 8.570 8.570 8.038 0.532 RESID 28 (Y): HA 4.017 4.017 4.600 -0.583 RESID 28 (Y): CA 56.412 56.412 58.338 -1.926 RESID 28 (Y): CB 40.840 40.840 39.307 1.533 RESID 29 (A): N 120.743 120.743 128.203 -7.460 RESID 29 (A): HA 3.668 3.668 4.239 -0.571 RESID 29 (A): CA 54.678 54.678 55.174 -0.496 RESID 29 (A): CB 18.000 18.000 19.305 -1.305 RESID 29 (A): H 8.323 8.323 8.884 -0.561 RESID 30 (D): N 117.202 117.202 118.136 -0.934 RESID 30 (D): HA 4.281 4.281 4.380 -0.099 RESID 30 (D): CA 56.553 56.553 56.256 0.297 RESID 30 (D): CB 39.807 39.807 39.905 -0.098 RESID 30 (D): H 6.872 6.872 8.705 -1.833 RESID 31 (L): N 122.273 122.273 118.879 3.394 RESID 31 (L): HA 3.546 3.546 4.272 -0.726 RESID 31 (L): CA 56.725 56.725 56.843 -0.117 RESID 31 (L): CB 40.658 40.658 42.272 -1.614 RESID 31 (L): H 7.433 7.433 7.676 -0.243 RESID 32 (L): N 123.376 123.376 118.014 5.362 RESID 32 (L): HA 3.615 3.615 4.182 -0.567 RESID 32 (L): CA 58.096 58.096 57.963 0.133 RESID 32 (L): CB 40.542 40.542 41.809 -1.268 RESID 32 (L): H 8.727 8.727 7.874 0.853 RESID 33 (K): N 118.078 118.078 121.000 -2.922 RESID 33 (K): HA 4.213 4.213 4.298 -0.085 RESID 33 (K): CA 59.098 59.098 59.445 -0.347 RESID 33 (K): CB 31.890 31.890 32.110 -0.220 RESID 33 (K): H 7.149 7.149 7.490 -0.341 RESID 34 (F): N 117.398 117.398 120.665 -3.267 RESID 34 (F): CA 56.695 56.695 61.893 -5.198 RESID 34 (F): CB 41.219 41.219 39.101 2.118 RESID 34 (F): H 7.633 7.633 8.142 -0.509 RESID 35 (F): HA 3.793 3.793 4.091 -0.298 RESID 35 (F): CA 61.592 61.592 61.902 -0.310 RESID 35 (F): CB 37.014 37.014 39.233 -2.220 RESID 36 (D): N 120.136 120.136 120.207 -0.071 RESID 36 (D): HA 4.096 4.096 4.399 -0.303 RESID 36 (D): CA 56.941 56.941 57.645 -0.704 RESID 36 (D): CB 39.104 39.104 40.543 -1.439 RESID 36 (D): H 8.330 8.330 8.669 -0.339 RESID 37 (F): N 121.883 121.883 120.892 0.991 RESID 37 (F): HA 4.258 4.258 4.424 -0.166 RESID 37 (F): CA 59.698 59.698 61.708 -2.010 RESID 37 (F): CB 40.185 40.185 39.472 0.713 RESID 37 (F): H 7.794 7.794 8.598 -0.804 RESID 38 (V): N 118.525 118.525 119.222 -0.697 RESID 38 (V): HA 3.039 3.039 3.649 -0.610 RESID 38 (V): CA 66.882 66.882 65.859 1.023 RESID 38 (V): CB 30.688 30.688 31.543 -0.855 RESID 38 (V): H 8.262 8.262 7.862 0.400 RESID 39 (K): HA 3.456 3.456 3.877 -0.421 RESID 39 (K): CA 59.054 59.054 59.008 0.046 RESID 39 (K): CB 31.696 31.696 31.942 -0.246 RESID 40 (D): HA 4.445 4.445 4.286 0.159 RESID 40 (D): CA 56.985 56.985 56.263 0.722 RESID 40 (D): CB 40.692 40.692 41.454 -0.762 RESID 41 (I): N 120.641 120.641 116.925 3.716 RESID 41 (I): HA 4.025 4.025 3.973 0.052 RESID 41 (I): CA 61.652 61.652 63.355 -1.702 RESID 41 (I): CB 38.064 38.064 39.159 -1.095 RESID 41 (I): H 8.788 8.788 7.763 1.025 RESID 42 (C): N 117.896 117.896 116.553 1.343 RESID 42 (C): CA 56.172 56.172 54.993 1.179 RESID 42 (C): CB 28.324 28.324 27.515 0.809 RESID 42 (C): H 7.180 7.180 7.710 -0.530 RESID 43 (P): HA 4.315 4.315 4.053 0.262 RESID 43 (P): CA 65.003 65.003 64.807 0.196 RESID 43 (P): CB 30.715 30.715 31.357 -0.642 RESID 44 (W): N 113.823 113.823 117.112 -3.289 RESID 44 (W): HA 4.305 4.305 4.284 0.021 RESID 44 (W): CA 55.398 55.398 57.211 -1.813 RESID 44 (W): CB 27.811 27.811 29.375 -1.564 RESID 44 (W): H 6.591 6.591 7.556 -0.965 RESID 45 (F): N 123.100 123.100 116.256 6.844 RESID 45 (F): HA 4.001 4.001 5.001 -1.000 RESID 45 (F): CA 62.809 62.809 55.192 7.617 RESID 45 (F): CB 34.935 34.935 38.844 -3.909 RESID 45 (F): H 7.239 7.239 7.311 -0.072 RESID 46 (P): HA 4.012 4.012 4.242 -0.230 RESID 46 (P): CA 64.531 64.531 64.377 0.154 RESID 46 (P): CB 30.487 30.487 31.689 -1.202 RESID 47 (Q): N 114.502 114.502 116.354 -1.852 RESID 47 (Q): HA 3.937 3.937 4.143 -0.206 RESID 47 (Q): CA 58.404 58.404 57.860 0.544 RESID 47 (Q): CB 28.320 28.320 27.844 0.476 RESID 47 (Q): H 6.518 6.518 8.613 -2.095 RESID 48 (E): N 117.358 117.358 119.134 -1.776 RESID 48 (E): HA 4.038 4.038 4.282 -0.244 RESID 48 (E): CA 58.172 58.172 56.977 1.195 RESID 48 (E): CB 28.954 28.954 30.814 -1.860 RESID 48 (E): H 7.318 7.318 8.055 -0.737 RESID 49 (G): N 105.534 105.534 109.614 -4.080 RESID 49 (G): CA 47.303 47.303 45.749 1.554 RESID 49 (G): H 7.296 7.296 7.935 -0.639 RESID 50 (T): N 114.069 114.069 113.954 0.115 RESID 50 (T): HA 4.234 4.234 4.685 -0.451 RESID 50 (T): CA 61.683 61.683 60.070 1.613 RESID 50 (T): CB 70.718 70.718 71.058 -0.340 RESID 50 (T): H 7.597 7.597 7.353 0.244 RESID 51 (I): HA 4.125 4.125 4.313 -0.188 RESID 51 (I): CA 59.870 59.870 61.073 -1.203 RESID 51 (I): CB 35.288 35.288 38.822 -3.534 RESID 52 (D): N 121.791 121.791 126.976 -5.185 RESID 52 (D): HA 4.623 4.623 4.881 -0.258 RESID 52 (D): CA 51.732 51.732 53.111 -1.379 RESID 52 (D): CB 42.461 42.461 44.393 -1.932 RESID 52 (D): H 7.168 7.168 8.267 -1.099 RESID 53 (I): N 119.537 119.537 119.940 -0.403 RESID 53 (I): HA 4.135 4.135 4.168 -0.033 RESID 53 (I): CA 61.796 61.796 62.479 -0.683 RESID 53 (I): CB 37.815 37.815 38.801 -0.986 RESID 53 (I): H 8.336 8.336 8.378 -0.042 RESID 54 (K): N 123.592 123.592 122.060 1.532 RESID 54 (K): HA 4.105 4.105 4.236 -0.131 RESID 54 (K): CA 59.972 59.972 60.175 -0.203 RESID 54 (K): CB 31.748 31.748 31.943 -0.195 RESID 54 (K): H 8.104 8.104 8.490 -0.386 RESID 55 (R): N 120.511 120.511 120.133 0.378 RESID 55 (R): HA 4.301 4.301 4.142 0.159 RESID 55 (R): CA 59.903 59.903 59.728 0.175 RESID 55 (R): CB 30.056 30.056 29.932 0.124 RESID 55 (R): H 9.196 9.196 8.563 0.633 RESID 56 (W): N 120.681 120.681 121.581 -0.900 RESID 56 (W): HA 4.703 4.703 4.759 -0.056 RESID 56 (W): CA 59.406 59.406 59.773 -0.367 RESID 56 (W): CB 30.014 30.014 29.044 0.970 RESID 56 (W): H 8.899 8.899 7.892 1.007 RESID 57 (R): N 122.115 122.115 119.808 2.307 RESID 57 (R): HA 4.407 4.407 4.093 0.314 RESID 57 (R): CA 60.027 60.027 59.920 0.107 RESID 57 (R): CB 29.786 29.786 30.062 -0.276 RESID 57 (R): H 9.210 9.210 8.355 0.855 RESID 58 (R): N 120.918 120.918 119.631 1.287 RESID 58 (R): CA 59.845 59.845 59.126 0.719 RESID 58 (R): CB 29.729 29.729 29.716 0.013 RESID 58 (R): H 7.640 7.640 7.780 -0.140 RESID 59 (V): HA 3.764 3.764 3.823 -0.059 RESID 59 (V): CA 66.000 66.000 66.110 -0.110 RESID 59 (V): CB 30.832 30.832 31.505 -0.673 RESID 59 (V): H 7.916 7.916 7.657 0.259 RESID 60 (G): N 106.856 106.856 107.061 -0.205 RESID 60 (G): CA 46.081 46.081 47.069 -0.988 RESID 60 (G): H 7.623 7.623 8.327 -0.704 RESID 61 (D): N 123.308 123.308 123.183 0.125 RESID 61 (D): HA 4.225 4.225 4.563 -0.338 RESID 61 (D): CA 56.800 56.800 57.032 -0.232 RESID 61 (D): CB 39.484 39.484 40.846 -1.362 RESID 61 (D): H 8.203 8.203 8.033 0.170 RESID 62 (C): N 120.841 120.841 118.488 2.353 RESID 62 (C): HA 4.238 4.238 4.111 0.127 RESID 62 (C): CA 62.950 62.950 64.544 -1.595 RESID 62 (C): CB 26.503 26.503 27.165 -0.661 RESID 62 (C): H 7.795 7.795 7.723 0.072 RESID 63 (F): N 119.763 119.763 120.381 -0.618 RESID 63 (F): HA 4.278 4.278 4.304 -0.026 RESID 63 (F): CA 58.657 58.657 61.584 -2.927 RESID 63 (F): CB 36.990 36.990 39.419 -2.429 RESID 63 (F): H 8.647 8.647 8.084 0.563 RESID 64 (Q): N 118.578 118.578 119.440 -0.862 RESID 64 (Q): HA 4.308 4.308 3.979 0.329 RESID 64 (Q): CA 59.333 59.333 58.804 0.528 RESID 64 (Q): CB 28.579 28.579 28.261 0.318 RESID 64 (Q): H 8.261 8.261 8.473 -0.212 RESID 65 (D): N 119.534 119.534 121.761 -2.227 RESID 65 (D): HA 4.484 4.484 4.288 0.196 RESID 65 (D): CA 57.329 57.329 57.294 0.035 RESID 65 (D): CB 39.671 39.671 40.914 -1.243 RESID 65 (D): H 8.338 8.338 8.501 -0.163 RESID 66 (Y): N 123.600 123.600 121.955 1.645 RESID 66 (Y): HA 4.502 4.502 4.023 0.479 RESID 66 (Y): CA 61.231 61.231 61.925 -0.694 RESID 66 (Y): CB 38.433 38.433 38.312 0.121 RESID 66 (Y): H 7.804 7.804 8.177 -0.373 RESID 67 (Y): N 122.825 122.825 118.734 4.091 RESID 67 (Y): HA 3.997 3.997 3.628 0.369 RESID 67 (Y): CA 61.903 61.903 61.423 0.480 RESID 67 (Y): CB 38.946 38.946 38.241 0.705 RESID 67 (Y): H 9.100 9.100 8.307 0.793 RESID 68 (N): N 118.826 118.826 117.210 1.616 RESID 68 (N): HA 4.283 4.283 4.206 0.077 RESID 68 (N): CA 55.432 55.432 55.526 -0.094 RESID 68 (N): CB 37.876 37.876 38.026 -0.151 RESID 68 (N): H 8.853 8.853 8.364 0.488 RESID 69 (T): N 114.242 114.242 113.675 0.567 RESID 69 (T): HA 3.837 3.837 3.749 0.088 RESID 69 (T): CA 65.328 65.328 65.403 -0.076 RESID 69 (T): CB 69.249 69.249 68.518 0.731 RESID 69 (T): H 7.847 7.847 7.971 -0.124 RESID 70 (F): N 117.970 117.970 117.902 0.068 RESID 70 (F): HA 4.564 4.564 4.597 -0.033 RESID 70 (F): CA 58.242 58.242 58.154 0.088 RESID 70 (F): CB 41.074 41.074 39.594 1.480 RESID 70 (F): H 8.489 8.489 7.247 1.242 RESID 71 (G): N 109.516 109.516 105.634 3.882 RESID 71 (G): CA 45.032 45.032 44.395 0.637 RESID 71 (G): H 7.968 7.968 7.943 0.025 RESID 72 (P): HA 4.711 4.711 4.393 0.318 RESID 72 (P): CA 63.297 63.297 62.524 0.773 RESID 72 (P): CB 31.744 31.744 32.079 -0.335 RESID 73 (E): N 117.720 117.720 125.115 -7.395 RESID 73 (E): HA 3.899 3.899 4.170 -0.271 RESID 73 (E): CA 58.736 58.736 58.699 0.037 RESID 73 (E): CB 28.863 28.863 30.136 -1.272 RESID 73 (E): H 8.586 8.586 8.832 -0.246 RESID 74 (K): N 116.974 116.974 118.587 -1.613 RESID 74 (K): HA 4.389 4.389 4.488 -0.099 RESID 74 (K): CA 55.185 55.185 56.508 -1.323 RESID 74 (K): CB 34.087 34.087 33.101 0.986 RESID 74 (K): H 7.505 7.505 8.343 -0.838 RESID 75 (V): N 117.309 117.309 122.382 -5.073 RESID 75 (V): HA 4.313 4.313 4.439 -0.126 RESID 75 (V): CA 62.045 62.045 60.309 1.736 RESID 75 (V): CB 31.984 31.984 33.501 -1.517 RESID 75 (V): H 7.402 7.402 8.068 -0.666 RESID 76 (P): HA 4.562 4.562 4.667 -0.105 RESID 76 (P): CA 61.687 61.687 63.247 -1.560 RESID 76 (P): CB 31.731 31.731 32.692 -0.961 RESID 77 (V): N 120.870 120.870 124.075 -3.205 RESID 77 (V): HA 3.828 3.828 4.178 -0.350 RESID 77 (V): CA 65.838 65.838 64.112 1.726 RESID 77 (V): CB 31.387 31.387 32.151 -0.765 RESID 77 (V): H 8.473 8.473 8.743 -0.270 RESID 78 (I): HA 3.852 3.852 3.932 -0.080 RESID 78 (I): CA 61.125 61.125 64.294 -3.169 RESID 78 (I): CB 37.135 37.135 37.150 -0.015 RESID 78 (I): H 8.388 8.388 8.245 0.143 RESID 79 (A): N 123.960 123.960 123.626 0.334 RESID 79 (A): HA 3.890 3.890 4.083 -0.193 RESID 79 (A): CA 54.889 54.889 54.645 0.243 RESID 79 (A): CB 17.623 17.623 18.241 -0.618 RESID 79 (A): H 7.953 7.953 7.668 0.284 RESID 80 (F): N 114.330 114.330 114.579 -0.249 RESID 80 (F): HA 4.431 4.431 4.611 -0.180 RESID 80 (F): CA 61.312 61.312 59.907 1.405 RESID 80 (F): CB 37.656 37.656 39.443 -1.787 RESID 80 (F): H 7.499 7.499 8.270 -0.771 RESID 81 (S): N 115.971 115.971 114.594 1.377 RESID 81 (S): HA 4.206 4.206 4.465 -0.259 RESID 81 (S): CA 58.432 58.432 59.079 -0.647 RESID 81 (S): CB 63.575 63.575 63.422 0.153 RESID 81 (S): H 8.225 8.225 7.671 0.554 RESID 82 (Y): N 121.997 121.997 123.268 -1.271 RESID 82 (Y): HA 4.447 4.447 4.367 0.080 RESID 82 (Y): CA 55.885 55.885 60.831 -4.946 RESID 82 (Y): CB 37.838 37.838 38.786 -0.948 RESID 82 (Y): H 8.378 8.378 7.656 0.722 RESID 83 (W): N 120.268 120.268 121.630 -1.362 RESID 83 (W): CA 57.393 57.393 62.014 -4.620 RESID 83 (W): CB 28.894 28.894 29.801 -0.907 RESID 83 (W): H 8.546 8.546 9.430 -0.884 RESID 84 (N): HA 4.220 4.220 4.269 -0.049 RESID 84 (N): CA 56.629 56.629 56.557 0.072 RESID 84 (N): CB 39.065 39.065 38.195 0.870 RESID 85 (L): HA 4.046 4.046 3.967 0.079 RESID 85 (L): CA 58.142 58.142 57.025 1.117 RESID 85 (L): CB 41.692 41.692 41.819 -0.127 RESID 86 (I): N 117.000 117.000 119.816 -2.816 RESID 86 (I): HA 3.446 3.446 3.388 0.058 RESID 86 (I): CA 61.283 61.283 63.404 -2.121 RESID 86 (I): CB 34.412 34.412 35.784 -1.372 RESID 86 (I): H 7.882 7.882 7.396 0.486 RESID 87 (K): HA 3.226 3.226 3.643 -0.417 RESID 87 (K): CA 59.996 59.996 58.627 1.369 RESID 87 (K): CB 31.050 31.050 31.653 -0.603 RESID 88 (E): N 116.404 116.404 117.108 -0.704 RESID 88 (E): HA 3.847 3.847 4.383 -0.536 RESID 88 (E): CA 58.911 58.911 58.041 0.870 RESID 88 (E): CB 28.969 28.969 29.213 -0.244 RESID 88 (E): H 7.689 7.689 7.610 0.079 RESID 89 (L): N 118.193 118.193 121.707 -3.514 RESID 89 (L): HA 3.889 3.889 4.121 -0.232 RESID 89 (L): CA 57.963 57.963 56.980 0.983 RESID 89 (L): CB 41.300 41.300 42.175 -0.875 RESID 89 (L): H 7.415 7.415 7.622 -0.207 RESID 90 (I): N 115.471 115.471 119.942 -4.471 RESID 90 (I): HA 3.418 3.418 3.711 -0.293 RESID 90 (I): CA 64.908 64.908 64.012 0.896 RESID 90 (I): CB 37.594 37.594 37.660 -0.066 RESID 90 (I): H 7.718 7.718 7.573 0.145 RESID 91 (D): HA 3.720 3.720 4.492 -0.772 RESID 91 (D): CA 57.664 57.664 56.976 0.688 RESID 91 (D): CB 40.532 40.532 40.073 0.459 RESID 92 (K): N 119.253 119.253 118.779 0.474 RESID 92 (K): CA 58.897 58.897 57.433 1.464 RESID 92 (K): CB 31.988 31.988 31.995 -0.007 RESID 92 (K): H 7.869 7.869 7.583 0.286 RESID 93 (K): HA 4.531 4.531 3.982 0.549 RESID 93 (K): CA 55.258 55.258 58.758 -3.500 RESID 93 (K): CB 32.169 32.169 31.948 0.221 RESID 94 (E): N 116.729 116.729 120.537 -3.808 RESID 94 (E): HA 4.133 4.133 4.100 0.033 RESID 94 (E): CA 59.319 59.319 59.003 0.316 RESID 94 (E): CB 27.375 27.375 29.250 -1.875 RESID 94 (E): H 8.393 8.393 7.856 0.537 RESID 95 (V): N 121.696 121.696 117.205 4.491 RESID 95 (V): HA 4.482 4.482 3.879 0.603 RESID 95 (V): CA 66.721 66.721 63.663 3.058 RESID 95 (V): CB 33.894 33.894 32.506 1.388 RESID 95 (V): H 7.923 7.923 7.722 0.201 RESID 97 (P): HA 4.358 4.358 4.792 -0.434 RESID 97 (P): CA 62.607 62.607 62.199 0.408 RESID 97 (P): CB 31.874 31.874 32.880 -1.006 RESID 98 (Q): N 117.731 117.731 119.459 -1.728 RESID 98 (Q): HA 3.925 3.925 3.952 -0.027 RESID 98 (Q): CA 58.608 58.608 59.020 -0.412 RESID 98 (Q): CB 28.521 28.521 28.368 0.153 RESID 98 (Q): H 8.359 8.359 8.474 -0.115 RESID 99 (V): N 121.326 121.326 118.085 3.241 RESID 99 (V): HA 3.420 3.420 3.757 -0.337 RESID 99 (V): CA 66.404 66.404 65.595 0.809 RESID 99 (V): CB 31.619 31.619 31.000 0.619 RESID 99 (V): H 7.901 7.901 8.192 -0.291 RESID 100 (M): N 120.447 120.447 116.769 3.678 RESID 100 (M): HA 3.812 3.812 4.298 -0.486 RESID 100 (M): CA 59.297 59.297 58.301 0.996 RESID 100 (M): CB 32.099 32.099 32.926 -0.827 RESID 100 (M): H 7.509 7.509 7.591 -0.082 RESID 101 (A): N 119.458 119.458 122.304 -2.846 RESID 101 (A): HA 4.210 4.210 4.137 0.073 RESID 101 (A): CA 54.752 54.752 54.749 0.003 RESID 101 (A): CB 17.521 17.521 18.337 -0.816 RESID 101 (A): H 7.889 7.889 7.599 0.290 RESID 102 (A): N 119.627 119.627 120.422 -0.795 RESID 102 (A): HA 3.993 3.993 4.147 -0.154 RESID 102 (A): CA 54.888 54.888 54.749 0.139 RESID 102 (A): CB 17.344 17.344 18.303 -0.959 RESID 102 (A): H 7.563 7.563 8.325 -0.762 RESID 103 (V): N 122.690 122.690 118.265 4.425 RESID 103 (V): HA 4.073 4.073 3.830 0.243 RESID 103 (V): CA 61.685 61.685 65.972 -4.287 RESID 103 (V): CB 33.222 33.222 31.260 1.962 RESID 103 (V): H 8.828 8.828 7.863 0.965 RESID 104 (A): N 128.041 128.041 120.118 7.923 RESID 104 (A): HA 4.269 4.269 4.156 0.113 RESID 104 (A): CA 52.141 52.141 54.717 -2.576 RESID 104 (A): CB 18.940 18.940 18.479 0.461 RESID 104 (A): H 8.367 8.367 7.486 0.881 RESID 105 (Q): N 120.265 120.265 116.511 3.754 RESID 105 (Q): CA 56.931 56.931 57.522 -0.591 RESID 105 (Q): CB 29.020 29.020 29.789 -0.769 RESID 105 (Q): H 8.356 8.356 7.686 0.670 RESID 106 (T): HA 4.320 4.320 4.256 0.064 RESID 106 (T): CA 61.346 61.346 64.278 -2.932 RESID 106 (T): CB 69.293 69.293 69.149 0.144 RESID 107 (E): N 122.706 122.706 120.121 2.585 RESID 107 (E): HA 4.182 4.182 4.221 -0.039 RESID 107 (E): CA 56.576 56.576 58.473 -1.897 RESID 107 (E): CB 29.936 29.936 30.687 -0.751 RESID 107 (E): H 8.404 8.404 7.598 0.806 RESID 108 (E): N 122.034 122.034 115.325 6.709 RESID 108 (E): HA 4.161 4.161 4.184 -0.023 RESID 108 (E): CA 56.649 56.649 56.991 -0.342 RESID 108 (E): CB 29.676 29.676 29.564 0.113 RESID 108 (E): H 7.341 7.341 7.625 -0.284 RESID 109 (I): N 122.151 122.151 117.369 4.782 RESID 109 (I): HA 4.047 4.047 4.146 -0.099 RESID 109 (I): CA 61.565 61.565 63.683 -2.118 RESID 109 (I): CB 38.104 38.104 37.904 0.200 RESID 109 (I): H 8.058 8.058 8.848 -0.790 RESID 110 (L): N 122.427 122.427 119.037 3.390 RESID 110 (L): HA 4.276 4.276 4.123 0.153 RESID 110 (L): CA 55.151 55.151 55.293 -0.142 RESID 110 (L): CB 32.255 32.255 40.531 -8.276 RESID 110 (L): H 8.194 8.194 7.991 0.203 RESID 111 (K): HA 4.247 4.247 4.284 -0.037 RESID 111 (K): CA 56.137 56.137 58.067 -1.930 RESID 111 (K): CB 32.569 32.569 32.465 0.104 RESID 112 (S): N 116.453 116.453 113.729 2.724 RESID 112 (S): HA 4.175 4.175 4.014 0.161 RESID 112 (S): CA 58.311 58.311 60.697 -2.386 RESID 112 (S): CB 63.441 63.441 62.371 1.070 RESID 112 (S): H 8.204 8.204 8.292 -0.088 RESID 113 (N): N 119.747 119.747 116.504 3.243 RESID 113 (N): HA 4.644 4.644 4.811 -0.167 RESID 113 (N): CA 53.645 53.645 52.778 0.867 RESID 113 (N): CB 38.646 38.646 38.969 -0.323 RESID 113 (N): H 7.944 7.944 7.957 -0.013 RESID 114 (S): N 115.433 115.433 115.849 -0.416 RESID 114 (S): HA 4.336 4.336 4.255 0.081 RESID 114 (S): CA 58.711 58.711 59.377 -0.666 RESID 114 (S): CB 63.308 63.308 63.073 0.235 RESID 114 (S): H 7.962 7.962 8.406 -0.444 RESID 115 (Q): N 121.682 121.682 120.258 1.424 RESID 115 (Q): HA 4.274 4.274 4.342 -0.068 RESID 115 (Q): CA 56.193 56.193 56.371 -0.178 RESID 115 (Q): CB 28.807 28.807 30.023 -1.216 RESID 115 (Q): H 8.207 8.207 7.794 0.413 RESID 116 (T): N 114.715 114.715 112.798 1.917 RESID 116 (T): HA 4.225 4.225 4.546 -0.321 RESID 116 (T): CA 62.109 62.109 60.380 1.729 RESID 116 (T): CB 69.336 69.336 71.601 -2.265 RESID 116 (T): H 8.062 8.062 8.068 -0.006 RESID 117 (D): N 122.602 122.602 122.008 0.594 RESID 117 (D): HA 4.568 4.568 4.463 0.105 RESID 117 (D): CA 54.204 54.204 57.496 -3.292 RESID 117 (D): CB 40.665 40.665 40.403 0.262 RESID 117 (D): H 8.065 8.065 8.602 -0.537 RESID 118 (L): N 122.140 122.140 119.684 2.456 RESID 118 (L): HA 4.155 4.155 4.020 0.135 RESID 118 (L): CA 55.423 55.423 55.678 -0.255 RESID 118 (L): CB 41.873 41.873 41.382 0.492 RESID 118 (L): H 8.085 8.085 7.827 0.258 RESID 119 (E): N 119.672 119.672 116.421 3.251 RESID 119 (E): HA 4.068 4.068 4.016 0.052 RESID 119 (E): CA 56.565 56.565 57.967 -1.402 RESID 119 (E): CB 29.572 29.572 28.397 1.175 RESID 119 (E): H 8.143 8.143 8.076 0.067 RESID 120 (H): N 118.301 118.301 121.062 -2.761 RESID 120 (H): CA 55.883 55.883 56.833 -0.950 RESID 120 (H): CB 29.270 29.270 30.308 -1.038 RESID 120 (H): H 8.107 8.107 8.606 -0.499 RESID 121 (H): HA 4.008 4.008 4.530 -0.522 RESID 121 (H): CA 55.166 55.166 55.137 0.029 RESID 121 (H): CB 28.759 28.759 28.209 0.550 RESID 122 (H): N 122.407 122.407 121.993 0.414 RESID 122 (H): HA 4.218 4.218 4.748 -0.530 RESID 122 (H): CA 56.081 56.081 56.745 -0.664 RESID 122 (H): CB 29.371 29.371 28.799 0.572 RESID 122 (H): H 8.489 8.489 8.628 -0.139 RESID 123 (H): N 122.868 122.868 123.771 -0.903 RESID 123 (H): HA 4.387 4.387 4.944 -0.557 RESID 123 (H): CA 56.310 56.310 55.101 1.209 RESID 123 (H): CB 29.502 29.502 31.051 -1.549 RESID 123 (H): H 8.596 8.596 8.748 -0.152 RESID 124 (H): N 123.734 123.734 121.293 2.441 RESID 124 (H): HA 4.557 4.557 4.896 -0.339 RESID 124 (H): CA 55.385 55.385 54.462 0.923 RESID 124 (H): CB 29.358 29.358 29.932 -0.574 RESID 124 (H): H 8.255 8.255 8.402 -0.147 N HA C CA CB H RESID 4 (E): -0.417 0.529 ----- -0.142 -0.417 -1.354 RESID 5 (L): -7.311 -0.388 ----- -0.308 -1.168 0.622 RESID 6 (S): -3.305 -0.019 ----- -1.458 0.736 0.014 RESID 7 (Q): -5.182 -0.243 ----- -0.303 0.089 0.598 RESID 8 (H): ----- -0.458 ----- -0.790 -0.961 ----- RESID 9 (E): 1.209 -0.263 ----- 1.298 -0.423 -0.695 RESID 10 (R): -1.628 0.056 ----- -1.444 -1.094 0.852 RESID 11 (Y): 2.565 -0.046 ----- -1.054 -0.508 -1.230 RESID 12 (V): -0.470 -0.569 ----- 0.223 -0.645 0.345 RESID 13 (E): -0.031 0.154 ----- -0.028 -0.261 0.100 RESID 14 (Q): -0.359 -0.376 ----- 1.340 1.499 -0.593 RESID 15 (L): 2.460 -0.156 ----- 1.324 -0.223 -0.069 RESID 16 (K): ----- -0.193 ----- -0.160 -0.162 ----- RESID 17 (Q): -1.001 -0.166 ----- -0.311 -0.649 -0.263 RESID 18 (A): -2.759 -0.390 ----- 0.062 -1.206 0.251 RESID 19 (L): -1.778 -0.293 ----- 0.544 -1.188 -0.049 RESID 20 (K): -3.424 -0.139 ----- -0.111 -1.966 0.230 RESID 21 (T): 4.125 -0.125 ----- 0.104 0.386 -0.710 RESID 22 (R): -1.348 -0.124 ----- -1.611 -1.462 -0.383 RESID 23 (G): -0.364 ----- ----- 0.529 ----- 0.152 RESID 24 (V): -3.426 -0.238 ----- 0.938 2.718 -0.381 RESID 25 (K): 7.187 0.359 ----- -1.754 0.161 1.011 RESID 26 (V): 1.096 -0.149 ----- -0.499 -0.073 -0.982 RESID 27 (K): 2.354 -0.125 ----- 0.256 -2.922 0.532 RESID 28 (Y): ----- -0.583 ----- -1.926 1.533 ----- RESID 29 (A): -7.460 -0.571 ----- -0.496 -1.305 -0.561 RESID 30 (D): -0.934 -0.099 ----- 0.297 -0.098 -1.833 RESID 31 (L): 3.394 -0.726 ----- -0.117 -1.614 -0.243 RESID 32 (L): 5.362 -0.567 ----- 0.133 -1.268 0.853 RESID 33 (K): -2.922 -0.085 ----- -0.347 -0.220 -0.341 RESID 34 (F): -3.267 ----- ----- -5.198 2.118 -0.509 RESID 35 (F): ----- -0.298 ----- -0.310 -2.220 ----- RESID 36 (D): -0.071 -0.303 ----- -0.704 -1.439 -0.339 RESID 37 (F): 0.991 -0.166 ----- -2.010 0.713 -0.804 RESID 38 (V): -0.697 -0.610 ----- 1.023 -0.855 0.400 RESID 39 (K): ----- -0.421 ----- 0.046 -0.246 ----- RESID 40 (D): ----- 0.159 ----- 0.722 -0.762 ----- RESID 41 (I): 3.716 0.052 ----- -1.702 -1.095 1.025 RESID 42 (C): 1.343 ----- ----- 1.179 0.809 -0.530 RESID 43 (P): ----- 0.262 ----- 0.196 -0.642 ----- RESID 44 (W): -3.289 0.021 ----- -1.813 -1.564 -0.965 RESID 45 (F): 6.844 -1.000 ----- 7.617 -3.909 -0.072 RESID 46 (P): ----- -0.230 ----- 0.154 -1.202 ----- RESID 47 (Q): -1.852 -0.206 ----- 0.544 0.476 -2.095 RESID 48 (E): -1.776 -0.244 ----- 1.195 -1.860 -0.737 RESID 49 (G): -4.080 ----- ----- 1.554 ----- -0.639 RESID 50 (T): 0.115 -0.451 ----- 1.613 -0.340 0.244 RESID 51 (I): ----- -0.188 ----- -1.203 -3.534 ----- RESID 52 (D): -5.185 -0.258 ----- -1.379 -1.932 -1.099 RESID 53 (I): -0.403 -0.033 ----- -0.683 -0.986 -0.042 RESID 54 (K): 1.532 -0.131 ----- -0.203 -0.195 -0.386 RESID 55 (R): 0.378 0.159 ----- 0.175 0.124 0.633 RESID 56 (W): -0.900 -0.056 ----- -0.367 0.970 1.007 RESID 57 (R): 2.307 0.314 ----- 0.107 -0.276 0.855 RESID 58 (R): 1.287 ----- ----- 0.719 0.013 -0.140 RESID 59 (V): ----- -0.059 ----- -0.110 -0.673 0.259 RESID 60 (G): -0.205 ----- ----- -0.988 ----- -0.704 RESID 61 (D): 0.125 -0.338 ----- -0.232 -1.362 0.170 RESID 62 (C): 2.353 0.127 ----- -1.595 -0.661 0.072 RESID 63 (F): -0.618 -0.026 ----- -2.927 -2.429 0.563 RESID 64 (Q): -0.862 0.329 ----- 0.528 0.318 -0.212 RESID 65 (D): -2.227 0.196 ----- 0.035 -1.243 -0.163 RESID 66 (Y): 1.645 0.479 ----- -0.694 0.121 -0.373 RESID 67 (Y): 4.091 0.369 ----- 0.480 0.705 0.793 RESID 68 (N): 1.616 0.077 ----- -0.094 -0.151 0.488 RESID 69 (T): 0.567 0.088 ----- -0.076 0.731 -0.124 RESID 70 (F): 0.068 -0.033 ----- 0.088 1.480 1.242 RESID 71 (G): 3.882 ----- ----- 0.637 ----- 0.025 RESID 72 (P): ----- 0.318 ----- 0.773 -0.335 ----- RESID 73 (E): -7.395 -0.271 ----- 0.037 -1.272 -0.246 RESID 74 (K): -1.613 -0.099 ----- -1.323 0.986 -0.838 RESID 75 (V): -5.073 -0.126 ----- 1.736 -1.517 -0.666 RESID 76 (P): ----- -0.105 ----- -1.560 -0.961 ----- RESID 77 (V): -3.205 -0.350 ----- 1.726 -0.765 -0.270 RESID 78 (I): ----- -0.080 ----- -3.169 -0.015 0.143 RESID 79 (A): 0.334 -0.193 ----- 0.243 -0.618 0.284 RESID 80 (F): -0.249 -0.180 ----- 1.405 -1.787 -0.771 RESID 81 (S): 1.377 -0.259 ----- -0.647 0.153 0.554 RESID 82 (Y): -1.271 0.080 ----- -4.946 -0.948 0.722 RESID 83 (W): -1.362 ----- ----- -4.620 -0.907 -0.884 RESID 84 (N): ----- -0.049 ----- 0.072 0.870 ----- RESID 85 (L): ----- 0.079 ----- 1.117 -0.127 ----- RESID 86 (I): -2.816 0.058 ----- -2.121 -1.372 0.486 RESID 87 (K): ----- -0.417 ----- 1.369 -0.603 ----- RESID 88 (E): -0.704 -0.536 ----- 0.870 -0.244 0.079 RESID 89 (L): -3.514 -0.232 ----- 0.983 -0.875 -0.207 RESID 90 (I): -4.471 -0.293 ----- 0.896 -0.066 0.145 RESID 91 (D): ----- -0.772 ----- 0.688 0.459 ----- RESID 92 (K): 0.474 ----- ----- 1.464 -0.007 0.286 RESID 93 (K): ----- 0.549 ----- -3.500 0.221 ----- RESID 94 (E): -3.808 0.033 ----- 0.316 -1.875 0.537 RESID 95 (V): 4.491 0.603 ----- 3.058 1.388 0.201 RESID 97 (P): ----- -0.434 ----- 0.408 -1.006 ----- RESID 98 (Q): -1.728 -0.027 ----- -0.412 0.153 -0.115 RESID 99 (V): 3.241 -0.337 ----- 0.809 0.619 -0.291 RESID 100 (M): 3.678 -0.486 ----- 0.996 -0.827 -0.082 RESID 101 (A): -2.846 0.073 ----- 0.003 -0.816 0.290 RESID 102 (A): -0.795 -0.154 ----- 0.139 -0.959 -0.762 RESID 103 (V): 4.425 0.243 ----- -4.287 1.962 0.965 RESID 104 (A): 7.923 0.113 ----- -2.576 0.461 0.881 RESID 105 (Q): 3.754 ----- ----- -0.591 -0.769 0.670 RESID 106 (T): ----- 0.064 ----- -2.932 0.144 ----- RESID 107 (E): 2.585 -0.039 ----- -1.897 -0.751 0.806 RESID 108 (E): 6.709 -0.023 ----- -0.342 0.113 -0.284 RESID 109 (I): 4.782 -0.099 ----- -2.118 0.200 -0.790 RESID 110 (L): 3.390 0.153 ----- -0.142 -8.276 0.203 RESID 111 (K): ----- -0.037 ----- -1.930 0.104 ----- RESID 112 (S): 2.724 0.161 ----- -2.386 1.070 -0.088 RESID 113 (N): 3.243 -0.167 ----- 0.867 -0.323 -0.013 RESID 114 (S): -0.416 0.081 ----- -0.666 0.235 -0.444 RESID 115 (Q): 1.424 -0.068 ----- -0.178 -1.216 0.413 RESID 116 (T): 1.917 -0.321 ----- 1.729 -2.265 -0.006 RESID 117 (D): 0.594 0.105 ----- -3.292 0.262 -0.537 RESID 118 (L): 2.456 0.135 ----- -0.255 0.492 0.258 RESID 119 (E): 3.251 0.052 ----- -1.402 1.175 0.067 RESID 120 (H): -2.761 ----- ----- -0.950 -1.038 -0.499 RESID 121 (H): ----- -0.522 ----- 0.029 0.550 ----- RESID 122 (H): 0.414 -0.530 ----- -0.664 0.572 -0.139 RESID 123 (H): -0.903 -0.557 ----- 1.209 -1.549 -0.152 RESID 124 (H): 2.441 -0.339 ----- 0.923 -0.574 -0.147 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 99 Average Difference: -0.158 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 114 Average Difference: 0.120 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 121 Average Difference: 0.272 +/- 1.629 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 117 Average Difference: 0.484 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 101 Average Difference: 0.057 +/- 0.628 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.678 1.682 RESID 3 (Q): HA 3.888 3.888 4.293 -0.405 RESID 3 (Q): CA 58.742 58.742 57.452 1.290 RESID 3 (Q): CB 28.383 28.383 28.810 -0.427 RESID 3 (Q): H 9.398 9.398 8.633 0.765 RESID 4 (E): N 119.689 119.689 119.861 -0.172 RESID 4 (E): HA 4.674 4.674 4.230 0.444 RESID 4 (E): CA 57.807 57.807 57.359 0.448 RESID 4 (E): CB 28.700 28.700 28.927 -0.227 RESID 4 (E): H 7.464 7.464 8.824 -1.360 RESID 5 (L): N 114.872 114.872 122.557 -7.685 RESID 5 (L): HA 3.701 3.701 4.123 -0.422 RESID 5 (L): CA 57.738 57.738 58.235 -0.497 RESID 5 (L): CB 40.815 40.815 41.954 -1.139 RESID 5 (L): H 8.206 8.206 7.732 0.474 RESID 6 (S): N 109.762 109.762 112.605 -2.843 RESID 6 (S): HA 4.092 4.092 4.215 -0.123 RESID 6 (S): CA 60.415 60.415 61.169 -0.753 RESID 6 (S): CB 63.391 63.391 63.089 0.302 RESID 6 (S): H 8.253 8.253 7.887 0.366 RESID 7 (Q): N 117.498 117.498 121.737 -4.239 RESID 7 (Q): HA 3.955 3.955 4.127 -0.172 RESID 7 (Q): CA 58.425 58.425 58.790 -0.365 RESID 7 (Q): CB 28.739 28.739 28.300 0.439 RESID 7 (Q): H 8.673 8.673 7.965 0.708 RESID 8 (H): HA 3.797 3.797 4.301 -0.504 RESID 8 (H): CA 59.055 59.055 60.220 -1.165 RESID 8 (H): CB 29.109 29.109 30.065 -0.956 RESID 9 (E): N 120.354 120.354 119.796 0.558 RESID 9 (E): HA 3.959 3.959 4.110 -0.151 RESID 9 (E): CA 60.258 60.258 59.628 0.630 RESID 9 (E): CB 29.227 29.227 29.725 -0.498 RESID 9 (E): H 7.690 7.690 8.408 -0.718 RESID 10 (R): N 118.753 118.753 119.639 -0.886 RESID 10 (R): HA 4.099 4.099 4.078 0.021 RESID 10 (R): CA 58.221 58.221 59.443 -1.222 RESID 10 (R): CB 29.095 29.095 30.286 -1.191 RESID 10 (R): H 8.928 8.928 7.940 0.988 RESID 11 (Y): N 121.288 121.288 120.138 1.150 RESID 11 (Y): HA 4.189 4.189 4.193 -0.004 RESID 11 (Y): CA 61.236 61.236 62.209 -0.973 RESID 11 (Y): CB 37.861 37.861 38.314 -0.453 RESID 11 (Y): H 7.562 7.562 8.767 -1.205 RESID 12 (V): N 119.304 119.304 119.529 -0.225 RESID 12 (V): HA 3.083 3.083 3.723 -0.640 RESID 12 (V): CA 66.835 66.835 66.588 0.247 RESID 12 (V): CB 31.099 31.099 31.248 -0.149 RESID 12 (V): H 8.075 8.075 8.205 -0.130 RESID 13 (E): N 119.685 119.685 119.829 -0.144 RESID 13 (E): HA 4.155 4.155 4.061 0.094 RESID 13 (E): CA 59.425 59.425 59.380 0.045 RESID 13 (E): CB 29.188 29.188 29.236 -0.048 RESID 13 (E): H 8.278 8.278 7.693 0.585 RESID 14 (Q): N 119.682 119.682 120.176 -0.494 RESID 14 (Q): HA 3.656 3.656 4.048 -0.392 RESID 14 (Q): CA 59.969 59.969 58.623 1.346 RESID 14 (Q): CB 29.673 29.673 28.215 1.458 RESID 14 (Q): H 7.653 7.653 8.279 -0.626 RESID 15 (L): N 121.000 121.000 118.602 2.398 RESID 15 (L): HA 3.921 3.921 4.056 -0.135 RESID 15 (L): CA 58.455 58.455 57.401 1.054 RESID 15 (L): CB 40.760 40.760 41.092 -0.332 RESID 15 (L): H 8.402 8.402 8.710 -0.308 RESID 16 (K): HA 3.696 3.696 3.909 -0.213 RESID 16 (K): CA 60.258 60.258 60.367 -0.109 RESID 16 (K): CB 32.135 32.135 32.309 -0.174 RESID 17 (Q): N 117.558 117.558 118.545 -0.987 RESID 17 (Q): HA 3.887 3.887 4.074 -0.187 RESID 17 (Q): CA 58.442 58.442 58.699 -0.257 RESID 17 (Q): CB 28.045 28.045 28.743 -0.698 RESID 17 (Q): H 7.849 7.849 7.980 -0.131 RESID 18 (A): N 120.288 120.288 123.102 -2.814 RESID 18 (A): HA 3.788 3.788 4.166 -0.378 RESID 18 (A): CA 54.893 54.893 54.869 0.024 RESID 18 (A): CB 17.396 17.396 18.631 -1.235 RESID 18 (A): H 8.504 8.504 8.382 0.122 RESID 19 (L): N 116.974 116.974 118.290 -1.316 RESID 19 (L): HA 3.759 3.759 4.086 -0.327 RESID 19 (L): CA 57.552 57.552 56.870 0.682 RESID 19 (L): CB 40.693 40.693 41.868 -1.175 RESID 19 (L): H 8.143 8.143 8.266 -0.123 RESID 20 (K): N 117.776 117.776 121.903 -4.127 RESID 20 (K): HA 3.955 3.955 4.082 -0.127 RESID 20 (K): CA 59.544 59.544 59.558 -0.014 RESID 20 (K): CB 30.486 30.486 32.440 -1.954 RESID 20 (K): H 8.340 8.340 8.117 0.223 RESID 21 (T): N 116.373 116.373 111.355 5.018 RESID 21 (T): HA 4.107 4.107 4.200 -0.093 RESID 21 (T): CA 64.611 64.611 64.319 0.292 RESID 21 (T): CB 68.811 68.811 68.556 0.254 RESID 21 (T): H 7.302 7.302 7.991 -0.689 RESID 22 (R): N 118.647 118.647 119.588 -0.941 RESID 22 (R): HA 4.362 4.362 4.451 -0.089 RESID 22 (R): CA 54.065 54.065 55.788 -1.723 RESID 22 (R): CB 29.528 29.528 30.993 -1.465 RESID 22 (R): H 7.290 7.290 7.740 -0.450 RESID 23 (G): N 108.637 108.637 107.934 0.703 RESID 23 (G): CA 46.112 46.112 45.596 0.516 RESID 23 (G): H 7.881 7.881 7.714 0.167 RESID 24 (V): N 117.390 117.390 122.845 -5.455 RESID 24 (V): HA 4.014 4.014 3.808 0.206 RESID 24 (V): CA 61.668 61.668 62.772 -1.104 RESID 24 (V): CB 32.372 32.372 29.251 3.121 RESID 24 (V): H 7.333 7.333 7.537 -0.204 RESID 25 (K): N 127.322 127.322 119.975 7.347 RESID 25 (K): HA 4.332 4.332 3.905 0.427 RESID 25 (K): CA 55.762 55.762 57.761 -1.999 RESID 25 (K): CB 31.761 31.761 31.214 0.547 RESID 25 (K): H 8.722 8.722 8.355 0.367 RESID 26 (V): N 120.568 120.568 120.887 -0.319 RESID 26 (V): HA 4.078 4.078 4.252 -0.174 RESID 26 (V): CA 60.665 60.665 60.660 0.005 RESID 26 (V): CB 33.647 33.647 33.766 -0.119 RESID 26 (V): H 7.119 7.119 8.238 -1.119 RESID 27 (K): N 125.675 125.675 124.023 1.652 RESID 27 (K): HA 4.326 4.326 4.408 -0.082 RESID 27 (K): CA 55.411 55.411 54.840 0.571 RESID 27 (K): CB 31.959 31.959 34.712 -2.753 RESID 27 (K): H 8.570 8.570 8.029 0.541 RESID 28 (Y): HA 4.017 4.017 4.600 -0.583 RESID 28 (Y): CA 56.412 56.412 58.444 -2.032 RESID 28 (Y): CB 40.840 40.840 39.269 1.571 RESID 29 (A): N 120.743 120.743 128.053 -7.310 RESID 29 (A): HA 3.668 3.668 4.177 -0.509 RESID 29 (A): CA 54.678 54.678 55.150 -0.472 RESID 29 (A): CB 18.000 18.000 19.303 -1.303 RESID 29 (A): H 8.323 8.323 8.886 -0.563 RESID 30 (D): N 117.202 117.202 117.980 -0.778 RESID 30 (D): HA 4.281 4.281 4.403 -0.122 RESID 30 (D): CA 56.553 56.553 56.131 0.422 RESID 30 (D): CB 39.807 39.807 40.038 -0.232 RESID 30 (D): H 6.872 6.872 8.644 -1.772 RESID 31 (L): N 122.273 122.273 118.971 3.302 RESID 31 (L): HA 3.546 3.546 4.293 -0.747 RESID 31 (L): CA 56.725 56.725 56.852 -0.127 RESID 31 (L): CB 40.658 40.658 42.288 -1.630 RESID 31 (L): H 7.433 7.433 7.663 -0.230 RESID 32 (L): N 123.376 123.376 117.533 5.843 RESID 32 (L): HA 3.615 3.615 4.217 -0.602 RESID 32 (L): CA 58.096 58.096 57.493 0.603 RESID 32 (L): CB 40.542 40.542 41.883 -1.341 RESID 32 (L): H 8.727 8.727 7.962 0.765 RESID 33 (K): N 118.078 118.078 121.098 -3.020 RESID 33 (K): HA 4.213 4.213 4.134 0.079 RESID 33 (K): CA 59.098 59.098 59.817 -0.719 RESID 33 (K): CB 31.890 31.890 32.149 -0.259 RESID 33 (K): H 7.149 7.149 7.910 -0.761 RESID 34 (F): N 117.398 117.398 120.234 -2.836 RESID 34 (F): CA 56.695 56.695 61.730 -5.035 RESID 34 (F): CB 41.219 41.219 39.195 2.024 RESID 34 (F): H 7.633 7.633 7.822 -0.189 RESID 35 (F): HA 3.793 3.793 4.067 -0.274 RESID 35 (F): CA 61.592 61.592 61.950 -0.358 RESID 35 (F): CB 37.014 37.014 39.249 -2.235 RESID 36 (D): N 120.136 120.136 119.931 0.205 RESID 36 (D): HA 4.096 4.096 4.479 -0.383 RESID 36 (D): CA 56.941 56.941 57.661 -0.720 RESID 36 (D): CB 39.104 39.104 40.562 -1.458 RESID 36 (D): H 8.330 8.330 8.879 -0.549 RESID 37 (F): N 121.883 121.883 120.709 1.174 RESID 37 (F): HA 4.258 4.258 4.432 -0.174 RESID 37 (F): CA 59.698 59.698 61.484 -1.786 RESID 37 (F): CB 40.185 40.185 39.542 0.643 RESID 37 (F): H 7.794 7.794 8.387 -0.593 RESID 38 (V): N 118.525 118.525 118.760 -0.235 RESID 38 (V): HA 3.039 3.039 3.636 -0.597 RESID 38 (V): CA 66.882 66.882 65.596 1.286 RESID 38 (V): CB 30.688 30.688 31.134 -0.446 RESID 38 (V): H 8.262 8.262 7.713 0.549 RESID 39 (K): HA 3.456 3.456 3.897 -0.441 RESID 39 (K): CA 59.054 59.054 59.035 0.019 RESID 39 (K): CB 31.696 31.696 31.952 -0.256 RESID 40 (D): HA 4.445 4.445 4.435 0.010 RESID 40 (D): CA 56.985 56.985 56.298 0.687 RESID 40 (D): CB 40.692 40.692 41.639 -0.947 RESID 41 (I): N 120.641 120.641 116.624 4.017 RESID 41 (I): HA 4.025 4.025 3.964 0.061 RESID 41 (I): CA 61.652 61.652 63.590 -1.938 RESID 41 (I): CB 38.064 38.064 39.365 -1.301 RESID 41 (I): H 8.788 8.788 7.611 1.177 RESID 42 (C): N 117.896 117.896 114.105 3.791 RESID 42 (C): CA 56.172 56.172 55.197 0.975 RESID 42 (C): CB 28.324 28.324 27.243 1.081 RESID 42 (C): H 7.180 7.180 7.663 -0.483 RESID 43 (P): HA 4.315 4.315 3.946 0.369 RESID 43 (P): CA 65.003 65.003 65.035 -0.032 RESID 43 (P): CB 30.715 30.715 30.867 -0.152 RESID 44 (W): N 113.823 113.823 115.476 -1.653 RESID 44 (W): HA 4.305 4.305 4.383 -0.078 RESID 44 (W): CA 55.398 55.398 56.988 -1.590 RESID 44 (W): CB 27.811 27.811 28.987 -1.176 RESID 44 (W): H 6.591 6.591 7.440 -0.849 RESID 45 (F): N 123.100 123.100 116.675 6.425 RESID 45 (F): HA 4.001 4.001 5.020 -1.019 RESID 45 (F): CA 62.809 62.809 54.504 8.305 RESID 45 (F): CB 34.935 34.935 37.868 -2.933 RESID 45 (F): H 7.239 7.239 7.569 -0.330 RESID 46 (P): HA 4.012 4.012 4.166 -0.154 RESID 46 (P): CA 64.531 64.531 64.907 -0.376 RESID 46 (P): CB 30.487 30.487 31.742 -1.255 RESID 47 (Q): N 114.502 114.502 117.834 -3.332 RESID 47 (Q): HA 3.937 3.937 3.997 -0.060 RESID 47 (Q): CA 58.404 58.404 58.660 -0.256 RESID 47 (Q): CB 28.320 28.320 27.042 1.278 RESID 47 (Q): H 6.518 6.518 8.671 -2.153 RESID 48 (E): N 117.358 117.358 117.977 -0.619 RESID 48 (E): HA 4.038 4.038 4.171 -0.133 RESID 48 (E): CA 58.172 58.172 56.544 1.628 RESID 48 (E): CB 28.954 28.954 30.103 -1.149 RESID 48 (E): H 7.318 7.318 7.992 -0.674 RESID 49 (G): N 105.534 105.534 108.958 -3.424 RESID 49 (G): CA 47.303 47.303 45.882 1.421 RESID 49 (G): H 7.296 7.296 7.710 -0.414 RESID 50 (T): N 114.069 114.069 113.287 0.782 RESID 50 (T): HA 4.234 4.234 4.491 -0.257 RESID 50 (T): CA 61.683 61.683 60.950 0.733 RESID 50 (T): CB 70.718 70.718 70.888 -0.169 RESID 50 (T): H 7.597 7.597 7.370 0.227 RESID 51 (I): HA 4.125 4.125 4.441 -0.316 RESID 51 (I): CA 59.870 59.870 61.055 -1.185 RESID 51 (I): CB 35.288 35.288 39.151 -3.863 RESID 52 (D): N 121.791 121.791 128.047 -6.256 RESID 52 (D): HA 4.623 4.623 4.784 -0.161 RESID 52 (D): CA 51.732 51.732 52.960 -1.228 RESID 52 (D): CB 42.461 42.461 44.193 -1.732 RESID 52 (D): H 7.168 7.168 8.189 -1.021 RESID 53 (I): N 119.537 119.537 119.909 -0.372 RESID 53 (I): HA 4.135 4.135 4.309 -0.174 RESID 53 (I): CA 61.796 61.796 62.129 -0.333 RESID 53 (I): CB 37.815 37.815 39.971 -2.156 RESID 53 (I): H 8.336 8.336 8.260 0.076 RESID 54 (K): N 123.592 123.592 121.816 1.776 RESID 54 (K): HA 4.105 4.105 4.203 -0.098 RESID 54 (K): CA 59.972 59.972 60.211 -0.239 RESID 54 (K): CB 31.748 31.748 32.244 -0.496 RESID 54 (K): H 8.104 8.104 8.222 -0.118 RESID 55 (R): N 120.511 120.511 119.139 1.372 RESID 55 (R): HA 4.301 4.301 4.146 0.155 RESID 55 (R): CA 59.903 59.903 59.632 0.271 RESID 55 (R): CB 30.056 30.056 30.308 -0.252 RESID 55 (R): H 9.196 9.196 8.532 0.664 RESID 56 (W): N 120.681 120.681 121.002 -0.321 RESID 56 (W): HA 4.703 4.703 4.756 -0.053 RESID 56 (W): CA 59.406 59.406 60.176 -0.770 RESID 56 (W): CB 30.014 30.014 29.222 0.792 RESID 56 (W): H 8.899 8.899 7.972 0.927 RESID 57 (R): N 122.115 122.115 118.755 3.360 RESID 57 (R): HA 4.407 4.407 4.276 0.131 RESID 57 (R): CA 60.027 60.027 59.373 0.654 RESID 57 (R): CB 29.786 29.786 30.074 -0.288 RESID 57 (R): H 9.210 9.210 8.400 0.810 RESID 58 (R): N 120.918 120.918 119.454 1.464 RESID 58 (R): CA 59.845 59.845 59.922 -0.077 RESID 58 (R): CB 29.729 29.729 30.280 -0.551 RESID 58 (R): H 7.640 7.640 7.713 -0.073 RESID 59 (V): HA 3.764 3.764 3.665 0.099 RESID 59 (V): CA 66.000 66.000 65.671 0.329 RESID 59 (V): CB 30.832 30.832 31.427 -0.595 RESID 59 (V): H 7.916 7.916 7.767 0.149 RESID 60 (G): N 106.856 106.856 107.114 -0.258 RESID 60 (G): CA 46.081 46.081 46.939 -0.858 RESID 60 (G): H 7.623 7.623 8.179 -0.556 RESID 61 (D): N 123.308 123.308 122.285 1.023 RESID 61 (D): HA 4.225 4.225 4.496 -0.271 RESID 61 (D): CA 56.800 56.800 56.788 0.013 RESID 61 (D): CB 39.484 39.484 40.642 -1.158 RESID 61 (D): H 8.203 8.203 7.604 0.599 RESID 62 (C): N 120.841 120.841 118.830 2.011 RESID 62 (C): HA 4.238 4.238 4.022 0.216 RESID 62 (C): CA 62.950 62.950 63.778 -0.828 RESID 62 (C): CB 26.503 26.503 26.883 -0.380 RESID 62 (C): H 7.795 7.795 7.440 0.355 RESID 63 (F): N 119.763 119.763 118.111 1.652 RESID 63 (F): HA 4.278 4.278 4.324 -0.047 RESID 63 (F): CA 58.657 58.657 61.083 -2.425 RESID 63 (F): CB 36.990 36.990 37.862 -0.872 RESID 63 (F): H 8.647 8.647 7.549 1.098 RESID 64 (Q): N 118.578 118.578 119.951 -1.373 RESID 64 (Q): HA 4.308 4.308 4.302 0.006 RESID 64 (Q): CA 59.333 59.333 58.678 0.655 RESID 64 (Q): CB 28.579 28.579 28.410 0.170 RESID 64 (Q): H 8.261 8.261 8.336 -0.075 RESID 65 (D): N 119.534 119.534 122.006 -2.472 RESID 65 (D): HA 4.484 4.484 4.417 0.067 RESID 65 (D): CA 57.329 57.329 57.407 -0.078 RESID 65 (D): CB 39.671 39.671 40.873 -1.202 RESID 65 (D): H 8.338 8.338 8.515 -0.177 RESID 66 (Y): N 123.600 123.600 121.952 1.648 RESID 66 (Y): HA 4.502 4.502 4.107 0.395 RESID 66 (Y): CA 61.231 61.231 62.228 -0.997 RESID 66 (Y): CB 38.433 38.433 38.627 -0.194 RESID 66 (Y): H 7.804 7.804 8.233 -0.429 RESID 67 (Y): N 122.825 122.825 118.996 3.829 RESID 67 (Y): HA 3.997 3.997 3.969 0.028 RESID 67 (Y): CA 61.903 61.903 62.089 -0.186 RESID 67 (Y): CB 38.946 38.946 38.689 0.257 RESID 67 (Y): H 9.100 9.100 8.627 0.473 RESID 68 (N): N 118.826 118.826 117.409 1.417 RESID 68 (N): HA 4.283 4.283 4.398 -0.115 RESID 68 (N): CA 55.432 55.432 55.663 -0.231 RESID 68 (N): CB 37.876 37.876 38.149 -0.273 RESID 68 (N): H 8.853 8.853 8.590 0.263 RESID 69 (T): N 114.242 114.242 113.587 0.655 RESID 69 (T): HA 3.837 3.837 3.796 0.041 RESID 69 (T): CA 65.328 65.328 65.463 -0.135 RESID 69 (T): CB 69.249 69.249 68.517 0.732 RESID 69 (T): H 7.847 7.847 8.096 -0.249 RESID 70 (F): N 117.970 117.970 116.770 1.200 RESID 70 (F): HA 4.564 4.564 4.596 -0.032 RESID 70 (F): CA 58.242 58.242 57.636 0.606 RESID 70 (F): CB 41.074 41.074 39.734 1.340 RESID 70 (F): H 8.489 8.489 7.151 1.338 RESID 71 (G): N 109.516 109.516 106.884 2.632 RESID 71 (G): CA 45.032 45.032 44.720 0.312 RESID 71 (G): H 7.968 7.968 8.024 -0.056 RESID 72 (P): HA 4.711 4.711 4.414 0.297 RESID 72 (P): CA 63.297 63.297 62.563 0.734 RESID 72 (P): CB 31.744 31.744 32.088 -0.344 RESID 73 (E): N 117.720 117.720 125.239 -7.519 RESID 73 (E): HA 3.899 3.899 4.123 -0.224 RESID 73 (E): CA 58.736 58.736 58.446 0.291 RESID 73 (E): CB 28.863 28.863 30.137 -1.274 RESID 73 (E): H 8.586 8.586 8.770 -0.184 RESID 74 (K): N 116.974 116.974 118.186 -1.212 RESID 74 (K): HA 4.389 4.389 4.478 -0.089 RESID 74 (K): CA 55.185 55.185 56.492 -1.308 RESID 74 (K): CB 34.087 34.087 32.983 1.104 RESID 74 (K): H 7.505 7.505 8.260 -0.755 RESID 75 (V): N 117.309 117.309 122.290 -4.981 RESID 75 (V): HA 4.313 4.313 4.531 -0.218 RESID 75 (V): CA 62.045 62.045 60.298 1.746 RESID 75 (V): CB 31.984 31.984 32.438 -0.454 RESID 75 (V): H 7.402 7.402 7.793 -0.391 RESID 76 (P): HA 4.562 4.562 4.697 -0.135 RESID 76 (P): CA 61.687 61.687 62.993 -1.306 RESID 76 (P): CB 31.731 31.731 32.770 -1.038 RESID 77 (V): N 120.870 120.870 122.978 -2.108 RESID 77 (V): HA 3.828 3.828 4.198 -0.370 RESID 77 (V): CA 65.838 65.838 64.167 1.671 RESID 77 (V): CB 31.387 31.387 32.183 -0.796 RESID 77 (V): H 8.473 8.473 8.739 -0.266 RESID 78 (I): HA 3.852 3.852 3.835 0.017 RESID 78 (I): CA 61.125 61.125 64.359 -3.234 RESID 78 (I): CB 37.135 37.135 36.926 0.209 RESID 78 (I): H 8.388 8.388 8.238 0.150 RESID 79 (A): N 123.960 123.960 122.989 0.971 RESID 79 (A): HA 3.890 3.890 4.076 -0.186 RESID 79 (A): CA 54.889 54.889 54.395 0.494 RESID 79 (A): CB 17.623 17.623 18.344 -0.721 RESID 79 (A): H 7.953 7.953 7.695 0.258 RESID 80 (F): N 114.330 114.330 114.319 0.011 RESID 80 (F): HA 4.431 4.431 4.602 -0.171 RESID 80 (F): CA 61.312 61.312 59.939 1.373 RESID 80 (F): CB 37.656 37.656 39.391 -1.735 RESID 80 (F): H 7.499 7.499 8.085 -0.586 RESID 81 (S): N 115.971 115.971 114.565 1.406 RESID 81 (S): HA 4.206 4.206 4.480 -0.274 RESID 81 (S): CA 58.432 58.432 59.094 -0.662 RESID 81 (S): CB 63.575 63.575 63.852 -0.277 RESID 81 (S): H 8.225 8.225 7.886 0.339 RESID 82 (Y): N 121.997 121.997 122.694 -0.697 RESID 82 (Y): HA 4.447 4.447 4.412 0.035 RESID 82 (Y): CA 55.885 55.885 57.877 -1.992 RESID 82 (Y): CB 37.838 37.838 37.225 0.613 RESID 82 (Y): H 8.378 8.378 7.558 0.820 RESID 83 (W): N 120.268 120.268 122.214 -1.946 RESID 83 (W): CA 57.393 57.393 61.986 -4.593 RESID 83 (W): CB 28.894 28.894 29.251 -0.357 RESID 83 (W): H 8.546 8.546 8.908 -0.362 RESID 84 (N): HA 4.220 4.220 4.142 0.078 RESID 84 (N): CA 56.629 56.629 56.224 0.405 RESID 84 (N): CB 39.065 39.065 38.011 1.054 RESID 85 (L): HA 4.046 4.046 4.054 -0.008 RESID 85 (L): CA 58.142 58.142 56.875 1.267 RESID 85 (L): CB 41.692 41.692 42.041 -0.349 RESID 86 (I): N 117.000 117.000 119.871 -2.871 RESID 86 (I): HA 3.446 3.446 3.361 0.085 RESID 86 (I): CA 61.283 61.283 63.527 -2.244 RESID 86 (I): CB 34.412 34.412 35.761 -1.349 RESID 86 (I): H 7.882 7.882 7.419 0.463 RESID 87 (K): HA 3.226 3.226 3.634 -0.408 RESID 87 (K): CA 59.996 59.996 58.827 1.169 RESID 87 (K): CB 31.050 31.050 31.470 -0.420 RESID 88 (E): N 116.404 116.404 117.318 -0.914 RESID 88 (E): HA 3.847 3.847 4.276 -0.429 RESID 88 (E): CA 58.911 58.911 58.221 0.689 RESID 88 (E): CB 28.969 28.969 29.169 -0.200 RESID 88 (E): H 7.689 7.689 7.590 0.099 RESID 89 (L): N 118.193 118.193 121.487 -3.294 RESID 89 (L): HA 3.889 3.889 4.105 -0.216 RESID 89 (L): CA 57.963 57.963 56.983 0.980 RESID 89 (L): CB 41.300 41.300 42.040 -0.740 RESID 89 (L): H 7.415 7.415 7.577 -0.162 RESID 90 (I): N 115.471 115.471 120.216 -4.745 RESID 90 (I): HA 3.418 3.418 3.675 -0.257 RESID 90 (I): CA 64.908 64.908 64.131 0.777 RESID 90 (I): CB 37.594 37.594 37.602 -0.007 RESID 90 (I): H 7.718 7.718 7.581 0.137 RESID 91 (D): HA 3.720 3.720 4.471 -0.751 RESID 91 (D): CA 57.664 57.664 56.782 0.882 RESID 91 (D): CB 40.532 40.532 39.958 0.574 RESID 92 (K): N 119.253 119.253 118.748 0.505 RESID 92 (K): CA 58.897 58.897 56.719 2.178 RESID 92 (K): CB 31.988 31.988 32.298 -0.310 RESID 92 (K): H 7.869 7.869 7.590 0.279 RESID 93 (K): HA 4.531 4.531 4.008 0.523 RESID 93 (K): CA 55.258 55.258 59.177 -3.919 RESID 93 (K): CB 32.169 32.169 32.133 0.036 RESID 94 (E): N 116.729 116.729 119.255 -2.526 RESID 94 (E): HA 4.133 4.133 4.138 -0.005 RESID 94 (E): CA 59.319 59.319 58.356 0.963 RESID 94 (E): CB 27.375 27.375 28.779 -1.404 RESID 94 (E): H 8.393 8.393 8.186 0.207 RESID 95 (V): N 121.696 121.696 117.623 4.073 RESID 95 (V): HA 4.482 4.482 3.864 0.618 RESID 95 (V): CA 66.721 66.721 63.547 3.175 RESID 95 (V): CB 33.894 33.894 32.375 1.519 RESID 95 (V): H 7.923 7.923 7.679 0.244 RESID 97 (P): HA 4.358 4.358 4.724 -0.366 RESID 97 (P): CA 62.607 62.607 62.267 0.340 RESID 97 (P): CB 31.874 31.874 32.813 -0.939 RESID 98 (Q): N 117.731 117.731 119.154 -1.423 RESID 98 (Q): HA 3.925 3.925 4.081 -0.156 RESID 98 (Q): CA 58.608 58.608 58.373 0.235 RESID 98 (Q): CB 28.521 28.521 27.839 0.682 RESID 98 (Q): H 8.359 8.359 8.381 -0.022 RESID 99 (V): N 121.326 121.326 119.208 2.118 RESID 99 (V): HA 3.420 3.420 3.707 -0.287 RESID 99 (V): CA 66.404 66.404 66.500 -0.096 RESID 99 (V): CB 31.619 31.619 31.548 0.071 RESID 99 (V): H 7.901 7.901 8.311 -0.410 RESID 100 (M): N 120.447 120.447 116.934 3.513 RESID 100 (M): HA 3.812 3.812 4.278 -0.466 RESID 100 (M): CA 59.297 59.297 58.352 0.945 RESID 100 (M): CB 32.099 32.099 32.816 -0.717 RESID 100 (M): H 7.509 7.509 7.561 -0.052 RESID 101 (A): N 119.458 119.458 122.053 -2.595 RESID 101 (A): HA 4.210 4.210 4.155 0.055 RESID 101 (A): CA 54.752 54.752 54.483 0.269 RESID 101 (A): CB 17.521 17.521 18.330 -0.809 RESID 101 (A): H 7.889 7.889 7.578 0.311 RESID 102 (A): N 119.627 119.627 121.062 -1.435 RESID 102 (A): HA 3.993 3.993 4.125 -0.132 RESID 102 (A): CA 54.888 54.888 54.658 0.230 RESID 102 (A): CB 17.344 17.344 18.355 -1.011 RESID 102 (A): H 7.563 7.563 8.347 -0.784 RESID 103 (V): N 122.690 122.690 118.502 4.188 RESID 103 (V): HA 4.073 4.073 3.881 0.192 RESID 103 (V): CA 61.685 61.685 65.749 -4.064 RESID 103 (V): CB 33.222 33.222 31.764 1.458 RESID 103 (V): H 8.828 8.828 7.635 1.193 RESID 104 (A): N 128.041 128.041 120.188 7.853 RESID 104 (A): HA 4.269 4.269 4.093 0.176 RESID 104 (A): CA 52.141 52.141 54.492 -2.351 RESID 104 (A): CB 18.940 18.940 18.349 0.591 RESID 104 (A): H 8.367 8.367 7.518 0.849 RESID 105 (Q): N 120.265 120.265 115.630 4.635 RESID 105 (Q): CA 56.931 56.931 57.383 -0.452 RESID 105 (Q): CB 29.020 29.020 30.023 -1.003 RESID 105 (Q): H 8.356 8.356 7.549 0.807 RESID 106 (T): HA 4.320 4.320 4.252 0.068 RESID 106 (T): CA 61.346 61.346 64.330 -2.984 RESID 106 (T): CB 69.293 69.293 68.965 0.328 RESID 107 (E): N 122.706 122.706 121.332 1.374 RESID 107 (E): HA 4.182 4.182 4.289 -0.107 RESID 107 (E): CA 56.576 56.576 58.297 -1.721 RESID 107 (E): CB 29.936 29.936 30.434 -0.498 RESID 107 (E): H 8.404 8.404 7.734 0.670 RESID 108 (E): N 122.034 122.034 116.827 5.207 RESID 108 (E): HA 4.161 4.161 3.808 0.353 RESID 108 (E): CA 56.649 56.649 58.854 -2.205 RESID 108 (E): CB 29.676 29.676 28.903 0.773 RESID 108 (E): H 7.341 7.341 7.836 -0.495 RESID 109 (I): N 122.151 122.151 118.548 3.603 RESID 109 (I): HA 4.047 4.047 3.679 0.368 RESID 109 (I): CA 61.565 61.565 64.064 -2.499 RESID 109 (I): CB 38.104 38.104 38.086 0.019 RESID 109 (I): H 8.058 8.058 8.252 -0.194 RESID 110 (L): N 122.427 122.427 117.102 5.325 RESID 110 (L): HA 4.276 4.276 4.390 -0.114 RESID 110 (L): CA 55.151 55.151 54.818 0.333 RESID 110 (L): CB 32.255 32.255 42.571 -10.316 RESID 110 (L): H 8.194 8.194 8.137 0.057 RESID 111 (K): HA 4.247 4.247 4.518 -0.271 RESID 111 (K): CA 56.137 56.137 57.975 -1.838 RESID 111 (K): CB 32.569 32.569 33.128 -0.559 RESID 112 (S): N 116.453 116.453 114.371 2.082 RESID 112 (S): HA 4.175 4.175 4.056 0.119 RESID 112 (S): CA 58.311 58.311 59.105 -0.794 RESID 112 (S): CB 63.441 63.441 61.933 1.508 RESID 112 (S): H 8.204 8.204 8.381 -0.177 RESID 113 (N): N 119.747 119.747 114.430 5.317 RESID 113 (N): HA 4.644 4.644 4.403 0.241 RESID 113 (N): CA 53.645 53.645 54.518 -0.873 RESID 113 (N): CB 38.646 38.646 38.072 0.574 RESID 113 (N): H 7.944 7.944 8.763 -0.819 RESID 114 (S): N 115.433 115.433 112.099 3.334 RESID 114 (S): HA 4.336 4.336 4.512 -0.176 RESID 114 (S): CA 58.711 58.711 57.518 1.193 RESID 114 (S): CB 63.308 63.308 63.872 -0.564 RESID 114 (S): H 7.962 7.962 8.068 -0.106 RESID 115 (Q): N 121.682 121.682 120.197 1.485 RESID 115 (Q): HA 4.274 4.274 3.880 0.394 RESID 115 (Q): CA 56.193 56.193 58.736 -2.543 RESID 115 (Q): CB 28.807 28.807 28.017 0.790 RESID 115 (Q): H 8.207 8.207 8.798 -0.591 RESID 116 (T): N 114.715 114.715 108.554 6.161 RESID 116 (T): HA 4.225 4.225 4.691 -0.466 RESID 116 (T): CA 62.109 62.109 59.490 2.619 RESID 116 (T): CB 69.336 69.336 71.381 -2.045 RESID 116 (T): H 8.062 8.062 7.856 0.206 RESID 117 (D): N 122.602 122.602 120.672 1.930 RESID 117 (D): HA 4.568 4.568 4.651 -0.083 RESID 117 (D): CA 54.204 54.204 55.534 -1.330 RESID 117 (D): CB 40.665 40.665 39.910 0.755 RESID 117 (D): H 8.065 8.065 8.863 -0.798 RESID 118 (L): N 122.140 122.140 121.252 0.888 RESID 118 (L): HA 4.155 4.155 4.007 0.148 RESID 118 (L): CA 55.423 55.423 53.939 1.484 RESID 118 (L): CB 41.873 41.873 39.517 2.356 RESID 118 (L): H 8.085 8.085 8.015 0.070 RESID 119 (E): N 119.672 119.672 120.145 -0.473 RESID 119 (E): HA 4.068 4.068 4.134 -0.066 RESID 119 (E): CA 56.565 56.565 57.862 -1.297 RESID 119 (E): CB 29.572 29.572 29.155 0.417 RESID 119 (E): H 8.143 8.143 7.869 0.274 RESID 120 (H): N 118.301 118.301 118.085 0.216 RESID 120 (H): CA 55.883 55.883 58.335 -2.452 RESID 120 (H): CB 29.270 29.270 29.339 -0.069 RESID 120 (H): H 8.107 8.107 7.392 0.715 RESID 121 (H): HA 4.008 4.008 4.807 -0.799 RESID 121 (H): CA 55.166 55.166 55.365 -0.199 RESID 121 (H): CB 28.759 28.759 29.896 -1.137 RESID 122 (H): N 122.407 122.407 117.212 5.195 RESID 122 (H): HA 4.218 4.218 4.856 -0.638 RESID 122 (H): CA 56.081 56.081 54.444 1.637 RESID 122 (H): CB 29.371 29.371 32.237 -2.866 RESID 122 (H): H 8.489 8.489 7.601 0.888 RESID 123 (H): N 122.868 122.868 118.807 4.061 RESID 123 (H): HA 4.387 4.387 4.281 0.106 RESID 123 (H): CA 56.310 56.310 57.500 -1.190 RESID 123 (H): CB 29.502 29.502 29.467 0.035 RESID 123 (H): H 8.596 8.596 8.392 0.204 RESID 124 (H): N 123.734 123.734 119.975 3.759 RESID 124 (H): HA 4.557 4.557 4.764 -0.207 RESID 124 (H): CA 55.385 55.385 54.098 1.287 RESID 124 (H): CB 29.358 29.358 29.324 0.034 RESID 124 (H): H 8.255 8.255 8.221 0.034 N HA C CA CB H RESID 4 (E): -0.172 0.444 ----- 0.448 -0.227 -1.360 RESID 5 (L): -7.685 -0.422 ----- -0.497 -1.139 0.474 RESID 6 (S): -2.843 -0.123 ----- -0.753 0.302 0.366 RESID 7 (Q): -4.239 -0.172 ----- -0.365 0.439 0.708 RESID 8 (H): ----- -0.504 ----- -1.165 -0.956 ----- RESID 9 (E): 0.558 -0.151 ----- 0.630 -0.498 -0.718 RESID 10 (R): -0.886 0.021 ----- -1.222 -1.191 0.988 RESID 11 (Y): 1.150 -0.004 ----- -0.973 -0.453 -1.205 RESID 12 (V): -0.225 -0.640 ----- 0.247 -0.149 -0.130 RESID 13 (E): -0.144 0.094 ----- 0.045 -0.048 0.585 RESID 14 (Q): -0.494 -0.392 ----- 1.346 1.458 -0.626 RESID 15 (L): 2.398 -0.135 ----- 1.054 -0.332 -0.308 RESID 16 (K): ----- -0.213 ----- -0.109 -0.174 ----- RESID 17 (Q): -0.987 -0.187 ----- -0.257 -0.698 -0.131 RESID 18 (A): -2.814 -0.378 ----- 0.024 -1.235 0.122 RESID 19 (L): -1.316 -0.327 ----- 0.682 -1.175 -0.123 RESID 20 (K): -4.127 -0.127 ----- -0.014 -1.954 0.223 RESID 21 (T): 5.018 -0.093 ----- 0.292 0.254 -0.689 RESID 22 (R): -0.941 -0.089 ----- -1.723 -1.465 -0.450 RESID 23 (G): 0.703 ----- ----- 0.516 ----- 0.167 RESID 24 (V): -5.455 0.206 ----- -1.104 3.121 -0.204 RESID 25 (K): 7.347 0.427 ----- -1.999 0.547 0.367 RESID 26 (V): -0.319 -0.174 ----- 0.005 -0.119 -1.119 RESID 27 (K): 1.652 -0.082 ----- 0.571 -2.753 0.541 RESID 28 (Y): ----- -0.583 ----- -2.032 1.571 ----- RESID 29 (A): -7.310 -0.509 ----- -0.472 -1.303 -0.563 RESID 30 (D): -0.778 -0.122 ----- 0.422 -0.232 -1.772 RESID 31 (L): 3.302 -0.747 ----- -0.127 -1.630 -0.230 RESID 32 (L): 5.843 -0.602 ----- 0.603 -1.341 0.765 RESID 33 (K): -3.020 0.079 ----- -0.719 -0.259 -0.761 RESID 34 (F): -2.836 ----- ----- -5.035 2.024 -0.189 RESID 35 (F): ----- -0.274 ----- -0.358 -2.235 ----- RESID 36 (D): 0.205 -0.383 ----- -0.720 -1.458 -0.549 RESID 37 (F): 1.174 -0.174 ----- -1.786 0.643 -0.593 RESID 38 (V): -0.235 -0.597 ----- 1.286 -0.446 0.549 RESID 39 (K): ----- -0.441 ----- 0.019 -0.256 ----- RESID 40 (D): ----- 0.010 ----- 0.687 -0.947 ----- RESID 41 (I): 4.017 0.061 ----- -1.938 -1.301 1.177 RESID 42 (C): 3.791 ----- ----- 0.975 1.081 -0.483 RESID 43 (P): ----- 0.369 ----- -0.032 -0.152 ----- RESID 44 (W): -1.653 -0.078 ----- -1.590 -1.176 -0.849 RESID 45 (F): 6.425 -1.019 ----- 8.305 -2.933 -0.330 RESID 46 (P): ----- -0.154 ----- -0.376 -1.255 ----- RESID 47 (Q): -3.332 -0.060 ----- -0.256 1.278 -2.153 RESID 48 (E): -0.619 -0.133 ----- 1.628 -1.149 -0.674 RESID 49 (G): -3.424 ----- ----- 1.421 ----- -0.414 RESID 50 (T): 0.782 -0.257 ----- 0.733 -0.169 0.227 RESID 51 (I): ----- -0.316 ----- -1.185 -3.863 ----- RESID 52 (D): -6.256 -0.161 ----- -1.228 -1.732 -1.021 RESID 53 (I): -0.372 -0.174 ----- -0.333 -2.156 0.076 RESID 54 (K): 1.776 -0.098 ----- -0.239 -0.496 -0.118 RESID 55 (R): 1.372 0.155 ----- 0.271 -0.252 0.664 RESID 56 (W): -0.321 -0.053 ----- -0.770 0.792 0.927 RESID 57 (R): 3.360 0.131 ----- 0.654 -0.288 0.810 RESID 58 (R): 1.464 ----- ----- -0.077 -0.551 -0.073 RESID 59 (V): ----- 0.099 ----- 0.329 -0.595 0.149 RESID 60 (G): -0.258 ----- ----- -0.858 ----- -0.556 RESID 61 (D): 1.023 -0.271 ----- 0.013 -1.158 0.599 RESID 62 (C): 2.011 0.216 ----- -0.828 -0.380 0.355 RESID 63 (F): 1.652 -0.047 ----- -2.425 -0.872 1.098 RESID 64 (Q): -1.373 0.006 ----- 0.655 0.170 -0.075 RESID 65 (D): -2.472 0.067 ----- -0.078 -1.202 -0.177 RESID 66 (Y): 1.648 0.395 ----- -0.997 -0.194 -0.429 RESID 67 (Y): 3.829 0.028 ----- -0.186 0.257 0.473 RESID 68 (N): 1.417 -0.115 ----- -0.231 -0.273 0.263 RESID 69 (T): 0.655 0.041 ----- -0.135 0.732 -0.249 RESID 70 (F): 1.200 -0.032 ----- 0.606 1.340 1.338 RESID 71 (G): 2.632 ----- ----- 0.312 ----- -0.056 RESID 72 (P): ----- 0.297 ----- 0.734 -0.344 ----- RESID 73 (E): -7.519 -0.224 ----- 0.291 -1.274 -0.184 RESID 74 (K): -1.212 -0.089 ----- -1.308 1.104 -0.755 RESID 75 (V): -4.981 -0.218 ----- 1.746 -0.454 -0.391 RESID 76 (P): ----- -0.135 ----- -1.306 -1.038 ----- RESID 77 (V): -2.108 -0.370 ----- 1.671 -0.796 -0.266 RESID 78 (I): ----- 0.017 ----- -3.234 0.209 0.150 RESID 79 (A): 0.971 -0.186 ----- 0.494 -0.721 0.258 RESID 80 (F): 0.011 -0.171 ----- 1.373 -1.735 -0.586 RESID 81 (S): 1.406 -0.274 ----- -0.662 -0.277 0.339 RESID 82 (Y): -0.697 0.035 ----- -1.992 0.613 0.820 RESID 83 (W): -1.946 ----- ----- -4.593 -0.357 -0.362 RESID 84 (N): ----- 0.078 ----- 0.405 1.054 ----- RESID 85 (L): ----- -0.008 ----- 1.267 -0.349 ----- RESID 86 (I): -2.871 0.085 ----- -2.244 -1.349 0.463 RESID 87 (K): ----- -0.408 ----- 1.169 -0.420 ----- RESID 88 (E): -0.914 -0.429 ----- 0.689 -0.200 0.099 RESID 89 (L): -3.294 -0.216 ----- 0.980 -0.740 -0.162 RESID 90 (I): -4.745 -0.257 ----- 0.777 -0.007 0.137 RESID 91 (D): ----- -0.751 ----- 0.882 0.574 ----- RESID 92 (K): 0.505 ----- ----- 2.178 -0.310 0.279 RESID 93 (K): ----- 0.523 ----- -3.919 0.036 ----- RESID 94 (E): -2.526 -0.005 ----- 0.963 -1.404 0.207 RESID 95 (V): 4.073 0.618 ----- 3.175 1.519 0.244 RESID 97 (P): ----- -0.366 ----- 0.340 -0.939 ----- RESID 98 (Q): -1.423 -0.156 ----- 0.235 0.682 -0.022 RESID 99 (V): 2.118 -0.287 ----- -0.096 0.071 -0.410 RESID 100 (M): 3.513 -0.466 ----- 0.945 -0.717 -0.052 RESID 101 (A): -2.595 0.055 ----- 0.269 -0.809 0.311 RESID 102 (A): -1.435 -0.132 ----- 0.230 -1.011 -0.784 RESID 103 (V): 4.188 0.192 ----- -4.064 1.458 1.193 RESID 104 (A): 7.853 0.176 ----- -2.351 0.591 0.849 RESID 105 (Q): 4.635 ----- ----- -0.452 -1.003 0.807 RESID 106 (T): ----- 0.068 ----- -2.984 0.328 ----- RESID 107 (E): 1.374 -0.107 ----- -1.721 -0.498 0.670 RESID 108 (E): 5.207 0.353 ----- -2.205 0.773 -0.495 RESID 109 (I): 3.603 0.368 ----- -2.499 0.019 -0.194 RESID 110 (L): 5.325 -0.114 ----- 0.333 -10.316 0.057 RESID 111 (K): ----- -0.271 ----- -1.838 -0.559 ----- RESID 112 (S): 2.082 0.119 ----- -0.794 1.508 -0.177 RESID 113 (N): 5.317 0.241 ----- -0.873 0.574 -0.819 RESID 114 (S): 3.334 -0.176 ----- 1.193 -0.564 -0.106 RESID 115 (Q): 1.485 0.394 ----- -2.543 0.790 -0.591 RESID 116 (T): 6.161 -0.466 ----- 2.619 -2.045 0.206 RESID 117 (D): 1.930 -0.083 ----- -1.330 0.755 -0.798 RESID 118 (L): 0.888 0.148 ----- 1.484 2.356 0.070 RESID 119 (E): -0.473 -0.066 ----- -1.297 0.417 0.274 RESID 120 (H): 0.216 ----- ----- -2.452 -0.069 0.715 RESID 121 (H): ----- -0.799 ----- -0.199 -1.137 ----- RESID 122 (H): 5.195 -0.638 ----- 1.637 -2.866 0.888 RESID 123 (H): 4.061 0.106 ----- -1.190 0.035 0.204 RESID 124 (H): 3.759 -0.207 ----- 1.287 0.034 0.034 DATA CS_STAT_INFO N RMS: 3.273 ppm Count: 99 Average Difference: -0.441 +/- 3.259 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 114 Average Difference: 0.112 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 121 Average Difference: 0.231 +/- 1.629 ppm DATA CS_STAT_INFO CB RMS: 1.488 ppm Count: 117 Average Difference: 0.428 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 101 Average Difference: 0.025 +/- 0.637 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.670 1.690 RESID 3 (Q): HA 3.888 3.888 4.283 -0.395 RESID 3 (Q): CA 58.742 58.742 57.522 1.220 RESID 3 (Q): CB 28.383 28.383 28.728 -0.345 RESID 3 (Q): H 9.398 9.398 8.635 0.763 RESID 4 (E): N 119.689 119.689 119.583 0.106 RESID 4 (E): HA 4.674 4.674 4.149 0.525 RESID 4 (E): CA 57.807 57.807 58.190 -0.383 RESID 4 (E): CB 28.700 28.700 28.954 -0.254 RESID 4 (E): H 7.464 7.464 8.816 -1.352 RESID 5 (L): N 114.872 114.872 122.202 -7.330 RESID 5 (L): HA 3.701 3.701 4.045 -0.344 RESID 5 (L): CA 57.738 57.738 58.030 -0.292 RESID 5 (L): CB 40.815 40.815 41.923 -1.108 RESID 5 (L): H 8.206 8.206 7.645 0.561 RESID 6 (S): N 109.762 109.762 113.529 -3.767 RESID 6 (S): HA 4.092 4.092 4.060 0.032 RESID 6 (S): CA 60.415 60.415 61.776 -1.361 RESID 6 (S): CB 63.391 63.391 62.478 0.913 RESID 6 (S): H 8.253 8.253 7.803 0.450 RESID 7 (Q): N 117.498 117.498 122.908 -5.410 RESID 7 (Q): HA 3.955 3.955 4.172 -0.217 RESID 7 (Q): CA 58.425 58.425 58.518 -0.093 RESID 7 (Q): CB 28.739 28.739 28.512 0.227 RESID 7 (Q): H 8.673 8.673 7.926 0.747 RESID 8 (H): HA 3.797 3.797 4.320 -0.523 RESID 8 (H): CA 59.055 59.055 59.972 -0.917 RESID 8 (H): CB 29.109 29.109 30.136 -1.027 RESID 9 (E): N 120.354 120.354 119.729 0.625 RESID 9 (E): HA 3.959 3.959 4.223 -0.264 RESID 9 (E): CA 60.258 60.258 58.683 1.575 RESID 9 (E): CB 29.227 29.227 29.267 -0.040 RESID 9 (E): H 7.690 7.690 8.357 -0.667 RESID 10 (R): N 118.753 118.753 120.388 -1.635 RESID 10 (R): HA 4.099 4.099 4.036 0.063 RESID 10 (R): CA 58.221 58.221 59.600 -1.379 RESID 10 (R): CB 29.095 29.095 30.154 -1.059 RESID 10 (R): H 8.928 8.928 7.839 1.089 RESID 11 (Y): N 121.288 121.288 118.768 2.520 RESID 11 (Y): HA 4.189 4.189 4.235 -0.046 RESID 11 (Y): CA 61.236 61.236 62.282 -1.046 RESID 11 (Y): CB 37.861 37.861 38.331 -0.471 RESID 11 (Y): H 7.562 7.562 8.800 -1.238 RESID 12 (V): N 119.304 119.304 119.765 -0.461 RESID 12 (V): HA 3.083 3.083 3.672 -0.589 RESID 12 (V): CA 66.835 66.835 66.687 0.148 RESID 12 (V): CB 31.099 31.099 31.765 -0.666 RESID 12 (V): H 8.075 8.075 7.801 0.274 RESID 13 (E): N 119.685 119.685 120.040 -0.355 RESID 13 (E): HA 4.155 4.155 4.015 0.140 RESID 13 (E): CA 59.425 59.425 59.306 0.119 RESID 13 (E): CB 29.188 29.188 29.301 -0.113 RESID 13 (E): H 8.278 8.278 8.127 0.151 RESID 14 (Q): N 119.682 119.682 120.138 -0.456 RESID 14 (Q): HA 3.656 3.656 3.993 -0.337 RESID 14 (Q): CA 59.969 59.969 58.553 1.416 RESID 14 (Q): CB 29.673 29.673 28.255 1.418 RESID 14 (Q): H 7.653 7.653 8.251 -0.598 RESID 15 (L): N 121.000 121.000 119.272 1.728 RESID 15 (L): HA 3.921 3.921 4.058 -0.137 RESID 15 (L): CA 58.455 58.455 57.408 1.047 RESID 15 (L): CB 40.760 40.760 40.962 -0.202 RESID 15 (L): H 8.402 8.402 8.483 -0.081 RESID 16 (K): HA 3.696 3.696 3.847 -0.151 RESID 16 (K): CA 60.258 60.258 60.335 -0.077 RESID 16 (K): CB 32.135 32.135 32.304 -0.169 RESID 17 (Q): N 117.558 117.558 118.090 -0.532 RESID 17 (Q): HA 3.887 3.887 4.006 -0.119 RESID 17 (Q): CA 58.442 58.442 58.923 -0.481 RESID 17 (Q): CB 28.045 28.045 28.617 -0.572 RESID 17 (Q): H 7.849 7.849 8.334 -0.485 RESID 18 (A): N 120.288 120.288 122.897 -2.609 RESID 18 (A): HA 3.788 3.788 4.124 -0.336 RESID 18 (A): CA 54.893 54.893 54.850 0.043 RESID 18 (A): CB 17.396 17.396 18.587 -1.191 RESID 18 (A): H 8.504 8.504 7.929 0.575 RESID 19 (L): N 116.974 116.974 118.120 -1.146 RESID 19 (L): HA 3.759 3.759 4.012 -0.253 RESID 19 (L): CA 57.552 57.552 56.947 0.605 RESID 19 (L): CB 40.693 40.693 41.774 -1.081 RESID 19 (L): H 8.143 8.143 8.302 -0.159 RESID 20 (K): N 117.776 117.776 120.527 -2.751 RESID 20 (K): HA 3.955 3.955 4.031 -0.076 RESID 20 (K): CA 59.544 59.544 60.017 -0.473 RESID 20 (K): CB 30.486 30.486 32.427 -1.941 RESID 20 (K): H 8.340 8.340 8.195 0.145 RESID 21 (T): N 116.373 116.373 111.595 4.778 RESID 21 (T): HA 4.107 4.107 4.234 -0.127 RESID 21 (T): CA 64.611 64.611 64.408 0.203 RESID 21 (T): CB 68.811 68.811 68.388 0.423 RESID 21 (T): H 7.302 7.302 7.837 -0.535 RESID 22 (R): N 118.647 118.647 120.138 -1.491 RESID 22 (R): HA 4.362 4.362 4.480 -0.118 RESID 22 (R): CA 54.065 54.065 55.627 -1.562 RESID 22 (R): CB 29.528 29.528 30.858 -1.330 RESID 22 (R): H 7.290 7.290 7.640 -0.350 RESID 23 (G): N 108.637 108.637 108.123 0.514 RESID 23 (G): CA 46.112 46.112 45.824 0.288 RESID 23 (G): H 7.881 7.881 7.766 0.115 RESID 24 (V): N 117.390 117.390 117.872 -0.482 RESID 24 (V): HA 4.014 4.014 4.201 -0.187 RESID 24 (V): CA 61.668 61.668 61.761 -0.093 RESID 24 (V): CB 32.372 32.372 31.746 0.626 RESID 24 (V): H 7.333 7.333 7.489 -0.156 RESID 25 (K): N 127.322 127.322 116.993 10.329 RESID 25 (K): HA 4.332 4.332 3.961 0.371 RESID 25 (K): CA 55.762 55.762 57.264 -1.502 RESID 25 (K): CB 31.761 31.761 31.368 0.393 RESID 25 (K): H 8.722 8.722 7.933 0.789 RESID 26 (V): N 120.568 120.568 120.223 0.345 RESID 26 (V): HA 4.078 4.078 4.226 -0.148 RESID 26 (V): CA 60.665 60.665 61.440 -0.775 RESID 26 (V): CB 33.647 33.647 33.254 0.393 RESID 26 (V): H 7.119 7.119 8.217 -1.098 RESID 27 (K): N 125.675 125.675 125.509 0.166 RESID 27 (K): HA 4.326 4.326 4.352 -0.026 RESID 27 (K): CA 55.411 55.411 55.268 0.143 RESID 27 (K): CB 31.959 31.959 34.596 -2.637 RESID 27 (K): H 8.570 8.570 8.222 0.348 RESID 28 (Y): HA 4.017 4.017 4.449 -0.432 RESID 28 (Y): CA 56.412 56.412 58.794 -2.382 RESID 28 (Y): CB 40.840 40.840 38.527 2.313 RESID 29 (A): N 120.743 120.743 128.135 -7.392 RESID 29 (A): HA 3.668 3.668 4.134 -0.466 RESID 29 (A): CA 54.678 54.678 54.786 -0.108 RESID 29 (A): CB 18.000 18.000 19.203 -1.203 RESID 29 (A): H 8.323 8.323 8.609 -0.286 RESID 30 (D): N 117.202 117.202 119.423 -2.221 RESID 30 (D): HA 4.281 4.281 4.468 -0.187 RESID 30 (D): CA 56.553 56.553 56.375 0.178 RESID 30 (D): CB 39.807 39.807 39.438 0.369 RESID 30 (D): H 6.872 6.872 8.730 -1.858 RESID 31 (L): N 122.273 122.273 118.715 3.558 RESID 31 (L): HA 3.546 3.546 4.275 -0.729 RESID 31 (L): CA 56.725 56.725 56.895 -0.170 RESID 31 (L): CB 40.658 40.658 42.257 -1.599 RESID 31 (L): H 7.433 7.433 7.715 -0.282 RESID 32 (L): N 123.376 123.376 118.423 4.953 RESID 32 (L): HA 3.615 3.615 4.178 -0.563 RESID 32 (L): CA 58.096 58.096 58.141 -0.045 RESID 32 (L): CB 40.542 40.542 41.832 -1.290 RESID 32 (L): H 8.727 8.727 7.814 0.913 RESID 33 (K): N 118.078 118.078 120.901 -2.823 RESID 33 (K): HA 4.213 4.213 4.339 -0.126 RESID 33 (K): CA 59.098 59.098 59.417 -0.319 RESID 33 (K): CB 31.890 31.890 32.129 -0.239 RESID 33 (K): H 7.149 7.149 7.493 -0.344 RESID 34 (F): N 117.398 117.398 121.072 -3.674 RESID 34 (F): CA 56.695 56.695 61.974 -5.279 RESID 34 (F): CB 41.219 41.219 39.133 2.086 RESID 34 (F): H 7.633 7.633 8.300 -0.667 RESID 35 (F): HA 3.793 3.793 4.106 -0.313 RESID 35 (F): CA 61.592 61.592 61.985 -0.393 RESID 35 (F): CB 37.014 37.014 39.208 -2.194 RESID 36 (D): N 120.136 120.136 120.227 -0.091 RESID 36 (D): HA 4.096 4.096 4.417 -0.321 RESID 36 (D): CA 56.941 56.941 57.715 -0.774 RESID 36 (D): CB 39.104 39.104 40.567 -1.463 RESID 36 (D): H 8.330 8.330 8.666 -0.336 RESID 37 (F): N 121.883 121.883 121.181 0.702 RESID 37 (F): HA 4.258 4.258 4.551 -0.293 RESID 37 (F): CA 59.698 59.698 61.727 -2.029 RESID 37 (F): CB 40.185 40.185 39.507 0.678 RESID 37 (F): H 7.794 7.794 8.554 -0.760 RESID 38 (V): N 118.525 118.525 119.105 -0.580 RESID 38 (V): HA 3.039 3.039 3.432 -0.393 RESID 38 (V): CA 66.882 66.882 66.028 0.854 RESID 38 (V): CB 30.688 30.688 31.476 -0.788 RESID 38 (V): H 8.262 8.262 8.406 -0.144 RESID 39 (K): HA 3.456 3.456 3.957 -0.501 RESID 39 (K): CA 59.054 59.054 58.899 0.155 RESID 39 (K): CB 31.696 31.696 32.041 -0.345 RESID 40 (D): HA 4.445 4.445 4.533 -0.088 RESID 40 (D): CA 56.985 56.985 56.233 0.752 RESID 40 (D): CB 40.692 40.692 41.898 -1.206 RESID 41 (I): N 120.641 120.641 116.921 3.720 RESID 41 (I): HA 4.025 4.025 3.909 0.116 RESID 41 (I): CA 61.652 61.652 64.325 -2.673 RESID 41 (I): CB 38.064 38.064 38.746 -0.682 RESID 41 (I): H 8.788 8.788 8.111 0.677 RESID 42 (C): N 117.896 117.896 116.793 1.103 RESID 42 (C): CA 56.172 56.172 55.847 0.325 RESID 42 (C): CB 28.324 28.324 27.473 0.851 RESID 42 (C): H 7.180 7.180 7.687 -0.507 RESID 43 (P): HA 4.315 4.315 4.091 0.224 RESID 43 (P): CA 65.003 65.003 64.621 0.382 RESID 43 (P): CB 30.715 30.715 31.947 -1.232 RESID 44 (W): N 113.823 113.823 117.329 -3.506 RESID 44 (W): HA 4.305 4.305 4.421 -0.116 RESID 44 (W): CA 55.398 55.398 57.310 -1.912 RESID 44 (W): CB 27.811 27.811 29.516 -1.705 RESID 44 (W): H 6.591 6.591 7.593 -1.002 RESID 45 (F): N 123.100 123.100 115.666 7.434 RESID 45 (F): HA 4.001 4.001 5.029 -1.028 RESID 45 (F): CA 62.809 62.809 54.761 8.048 RESID 45 (F): CB 34.935 34.935 38.263 -3.328 RESID 45 (F): H 7.239 7.239 7.605 -0.366 RESID 46 (P): HA 4.012 4.012 4.204 -0.192 RESID 46 (P): CA 64.531 64.531 64.690 -0.159 RESID 46 (P): CB 30.487 30.487 31.553 -1.067 RESID 47 (Q): N 114.502 114.502 115.974 -1.472 RESID 47 (Q): HA 3.937 3.937 4.078 -0.141 RESID 47 (Q): CA 58.404 58.404 58.052 0.352 RESID 47 (Q): CB 28.320 28.320 27.875 0.445 RESID 47 (Q): H 6.518 6.518 8.581 -2.063 RESID 48 (E): N 117.358 117.358 118.620 -1.262 RESID 48 (E): HA 4.038 4.038 4.203 -0.165 RESID 48 (E): CA 58.172 58.172 56.800 1.371 RESID 48 (E): CB 28.954 28.954 30.075 -1.121 RESID 48 (E): H 7.318 7.318 7.843 -0.525 RESID 49 (G): N 105.534 105.534 107.746 -2.212 RESID 49 (G): CA 47.303 47.303 45.841 1.462 RESID 49 (G): H 7.296 7.296 7.806 -0.510 RESID 50 (T): N 114.069 114.069 113.137 0.932 RESID 50 (T): HA 4.234 4.234 4.482 -0.248 RESID 50 (T): CA 61.683 61.683 60.571 1.112 RESID 50 (T): CB 70.718 70.718 70.832 -0.113 RESID 50 (T): H 7.597 7.597 7.623 -0.026 RESID 51 (I): HA 4.125 4.125 4.510 -0.385 RESID 51 (I): CA 59.870 59.870 60.868 -0.998 RESID 51 (I): CB 35.288 35.288 39.349 -4.061 RESID 52 (D): N 121.791 121.791 126.212 -4.421 RESID 52 (D): HA 4.623 4.623 4.776 -0.153 RESID 52 (D): CA 51.732 51.732 52.671 -0.939 RESID 52 (D): CB 42.461 42.461 43.972 -1.511 RESID 52 (D): H 7.168 7.168 8.301 -1.133 RESID 53 (I): N 119.537 119.537 117.669 1.868 RESID 53 (I): HA 4.135 4.135 4.438 -0.303 RESID 53 (I): CA 61.796 61.796 61.653 0.143 RESID 53 (I): CB 37.815 37.815 40.041 -2.226 RESID 53 (I): H 8.336 8.336 8.448 -0.112 RESID 54 (K): N 123.592 123.592 121.818 1.774 RESID 54 (K): HA 4.105 4.105 4.174 -0.069 RESID 54 (K): CA 59.972 59.972 60.000 -0.028 RESID 54 (K): CB 31.748 31.748 32.247 -0.499 RESID 54 (K): H 8.104 8.104 8.181 -0.077 RESID 55 (R): N 120.511 120.511 119.775 0.736 RESID 55 (R): HA 4.301 4.301 4.070 0.231 RESID 55 (R): CA 59.903 59.903 59.310 0.593 RESID 55 (R): CB 30.056 30.056 30.179 -0.123 RESID 55 (R): H 9.196 9.196 9.138 0.058 RESID 56 (W): N 120.681 120.681 122.455 -1.774 RESID 56 (W): HA 4.703 4.703 4.642 0.061 RESID 56 (W): CA 59.406 59.406 60.188 -0.782 RESID 56 (W): CB 30.014 30.014 29.405 0.609 RESID 56 (W): H 8.899 8.899 9.018 -0.119 RESID 57 (R): N 122.115 122.115 119.643 2.472 RESID 57 (R): HA 4.407 4.407 4.063 0.344 RESID 57 (R): CA 60.027 60.027 59.169 0.858 RESID 57 (R): CB 29.786 29.786 29.837 -0.051 RESID 57 (R): H 9.210 9.210 8.163 1.047 RESID 58 (R): N 120.918 120.918 119.731 1.187 RESID 58 (R): CA 59.845 59.845 59.612 0.233 RESID 58 (R): CB 29.729 29.729 30.115 -0.386 RESID 58 (R): H 7.640 7.640 7.714 -0.074 RESID 59 (V): HA 3.764 3.764 3.671 0.093 RESID 59 (V): CA 66.000 66.000 65.714 0.286 RESID 59 (V): CB 30.832 30.832 31.494 -0.662 RESID 59 (V): H 7.916 7.916 7.862 0.054 RESID 60 (G): N 106.856 106.856 107.187 -0.331 RESID 60 (G): CA 46.081 46.081 47.115 -1.034 RESID 60 (G): H 7.623 7.623 8.307 -0.684 RESID 61 (D): N 123.308 123.308 122.366 0.942 RESID 61 (D): HA 4.225 4.225 4.480 -0.255 RESID 61 (D): CA 56.800 56.800 56.769 0.031 RESID 61 (D): CB 39.484 39.484 40.565 -1.081 RESID 61 (D): H 8.203 8.203 7.662 0.541 RESID 62 (C): N 120.841 120.841 118.531 2.310 RESID 62 (C): HA 4.238 4.238 3.981 0.257 RESID 62 (C): CA 62.950 62.950 64.054 -1.104 RESID 62 (C): CB 26.503 26.503 26.709 -0.206 RESID 62 (C): H 7.795 7.795 7.472 0.323 RESID 63 (F): N 119.763 119.763 118.367 1.396 RESID 63 (F): HA 4.278 4.278 4.326 -0.048 RESID 63 (F): CA 58.657 58.657 61.301 -2.644 RESID 63 (F): CB 36.990 36.990 37.880 -0.890 RESID 63 (F): H 8.647 8.647 7.732 0.915 RESID 64 (Q): N 118.578 118.578 119.991 -1.413 RESID 64 (Q): HA 4.308 4.308 4.053 0.255 RESID 64 (Q): CA 59.333 59.333 58.738 0.595 RESID 64 (Q): CB 28.579 28.579 28.204 0.375 RESID 64 (Q): H 8.261 8.261 8.463 -0.202 RESID 65 (D): N 119.534 119.534 121.941 -2.407 RESID 65 (D): HA 4.484 4.484 4.312 0.172 RESID 65 (D): CA 57.329 57.329 57.214 0.115 RESID 65 (D): CB 39.671 39.671 40.888 -1.217 RESID 65 (D): H 8.338 8.338 8.377 -0.039 RESID 66 (Y): N 123.600 123.600 122.021 1.579 RESID 66 (Y): HA 4.502 4.502 4.115 0.387 RESID 66 (Y): CA 61.231 61.231 62.208 -0.977 RESID 66 (Y): CB 38.433 38.433 38.610 -0.177 RESID 66 (Y): H 7.804 7.804 8.329 -0.524 RESID 67 (Y): N 122.825 122.825 119.099 3.726 RESID 67 (Y): HA 3.997 3.997 3.933 0.064 RESID 67 (Y): CA 61.903 61.903 61.560 0.343 RESID 67 (Y): CB 38.946 38.946 38.509 0.437 RESID 67 (Y): H 9.100 9.100 8.625 0.475 RESID 68 (N): N 118.826 118.826 117.233 1.593 RESID 68 (N): HA 4.283 4.283 4.223 0.060 RESID 68 (N): CA 55.432 55.432 55.574 -0.142 RESID 68 (N): CB 37.876 37.876 38.066 -0.190 RESID 68 (N): H 8.853 8.853 8.471 0.382 RESID 69 (T): N 114.242 114.242 113.622 0.620 RESID 69 (T): HA 3.837 3.837 3.788 0.049 RESID 69 (T): CA 65.328 65.328 65.378 -0.050 RESID 69 (T): CB 69.249 69.249 68.564 0.685 RESID 69 (T): H 7.847 7.847 8.031 -0.184 RESID 70 (F): N 117.970 117.970 117.840 0.130 RESID 70 (F): HA 4.564 4.564 4.637 -0.073 RESID 70 (F): CA 58.242 58.242 58.015 0.227 RESID 70 (F): CB 41.074 41.074 39.694 1.381 RESID 70 (F): H 8.489 8.489 7.297 1.192 RESID 71 (G): N 109.516 109.516 105.741 3.775 RESID 71 (G): CA 45.032 45.032 44.459 0.574 RESID 71 (G): H 7.968 7.968 8.091 -0.123 RESID 72 (P): HA 4.711 4.711 4.455 0.256 RESID 72 (P): CA 63.297 63.297 62.535 0.762 RESID 72 (P): CB 31.744 31.744 32.216 -0.472 RESID 73 (E): N 117.720 117.720 124.359 -6.639 RESID 73 (E): HA 3.899 3.899 4.183 -0.284 RESID 73 (E): CA 58.736 58.736 58.746 -0.010 RESID 73 (E): CB 28.863 28.863 30.098 -1.235 RESID 73 (E): H 8.586 8.586 8.836 -0.250 RESID 74 (K): N 116.974 116.974 118.465 -1.491 RESID 74 (K): HA 4.389 4.389 4.484 -0.095 RESID 74 (K): CA 55.185 55.185 56.468 -1.283 RESID 74 (K): CB 34.087 34.087 32.983 1.104 RESID 74 (K): H 7.505 7.505 8.252 -0.747 RESID 75 (V): N 117.309 117.309 122.897 -5.588 RESID 75 (V): HA 4.313 4.313 4.444 -0.131 RESID 75 (V): CA 62.045 62.045 60.181 1.864 RESID 75 (V): CB 31.984 31.984 33.202 -1.218 RESID 75 (V): H 7.402 7.402 8.093 -0.691 RESID 76 (P): HA 4.562 4.562 4.663 -0.101 RESID 76 (P): CA 61.687 61.687 63.279 -1.591 RESID 76 (P): CB 31.731 31.731 32.734 -1.003 RESID 77 (V): N 120.870 120.870 124.268 -3.398 RESID 77 (V): HA 3.828 3.828 4.248 -0.420 RESID 77 (V): CA 65.838 65.838 64.211 1.627 RESID 77 (V): CB 31.387 31.387 32.227 -0.840 RESID 77 (V): H 8.473 8.473 8.797 -0.325 RESID 78 (I): HA 3.852 3.852 3.909 -0.057 RESID 78 (I): CA 61.125 61.125 64.200 -3.075 RESID 78 (I): CB 37.135 37.135 36.998 0.137 RESID 78 (I): H 8.388 8.388 8.152 0.236 RESID 79 (A): N 123.960 123.960 123.741 0.219 RESID 79 (A): HA 3.890 3.890 4.125 -0.235 RESID 79 (A): CA 54.889 54.889 54.741 0.148 RESID 79 (A): CB 17.623 17.623 18.366 -0.743 RESID 79 (A): H 7.953 7.953 7.749 0.204 RESID 80 (F): N 114.330 114.330 114.177 0.153 RESID 80 (F): HA 4.431 4.431 4.577 -0.146 RESID 80 (F): CA 61.312 61.312 60.017 1.295 RESID 80 (F): CB 37.656 37.656 39.283 -1.627 RESID 80 (F): H 7.499 7.499 8.159 -0.660 RESID 81 (S): N 115.971 115.971 114.260 1.711 RESID 81 (S): HA 4.206 4.206 4.421 -0.215 RESID 81 (S): CA 58.432 58.432 59.371 -0.939 RESID 81 (S): CB 63.575 63.575 63.900 -0.325 RESID 81 (S): H 8.225 8.225 7.803 0.422 RESID 82 (Y): N 121.997 121.997 122.984 -0.987 RESID 82 (Y): HA 4.447 4.447 4.389 0.058 RESID 82 (Y): CA 55.885 55.885 60.838 -4.953 RESID 82 (Y): CB 37.838 37.838 38.798 -0.960 RESID 82 (Y): H 8.378 8.378 7.573 0.805 RESID 83 (W): N 120.268 120.268 121.599 -1.331 RESID 83 (W): CA 57.393 57.393 62.112 -4.719 RESID 83 (W): CB 28.894 28.894 29.909 -1.015 RESID 83 (W): H 8.546 8.546 9.626 -1.080 RESID 84 (N): HA 4.220 4.220 4.015 0.205 RESID 84 (N): CA 56.629 56.629 56.309 0.320 RESID 84 (N): CB 39.065 39.065 37.935 1.130 RESID 85 (L): HA 4.046 4.046 4.005 0.041 RESID 85 (L): CA 58.142 58.142 57.403 0.739 RESID 85 (L): CB 41.692 41.692 41.435 0.257 RESID 86 (I): N 117.000 117.000 119.951 -2.951 RESID 86 (I): HA 3.446 3.446 3.456 -0.010 RESID 86 (I): CA 61.283 61.283 63.513 -2.230 RESID 86 (I): CB 34.412 34.412 35.975 -1.563 RESID 86 (I): H 7.882 7.882 7.489 0.393 RESID 87 (K): HA 3.226 3.226 3.793 -0.567 RESID 87 (K): CA 59.996 59.996 59.041 0.955 RESID 87 (K): CB 31.050 31.050 31.849 -0.799 RESID 88 (E): N 116.404 116.404 116.378 0.026 RESID 88 (E): HA 3.847 3.847 4.354 -0.507 RESID 88 (E): CA 58.911 58.911 57.909 1.002 RESID 88 (E): CB 28.969 28.969 29.244 -0.275 RESID 88 (E): H 7.689 7.689 7.555 0.134 RESID 89 (L): N 118.193 118.193 120.758 -2.565 RESID 89 (L): HA 3.889 3.889 4.127 -0.238 RESID 89 (L): CA 57.963 57.963 56.639 1.324 RESID 89 (L): CB 41.300 41.300 42.148 -0.848 RESID 89 (L): H 7.415 7.415 7.610 -0.195 RESID 90 (I): N 115.471 115.471 119.775 -4.304 RESID 90 (I): HA 3.418 3.418 3.743 -0.325 RESID 90 (I): CA 64.908 64.908 64.081 0.827 RESID 90 (I): CB 37.594 37.594 37.664 -0.070 RESID 90 (I): H 7.718 7.718 7.628 0.090 RESID 91 (D): HA 3.720 3.720 4.514 -0.794 RESID 91 (D): CA 57.664 57.664 56.850 0.814 RESID 91 (D): CB 40.532 40.532 40.097 0.435 RESID 92 (K): N 119.253 119.253 118.299 0.954 RESID 92 (K): CA 58.897 58.897 57.108 1.788 RESID 92 (K): CB 31.988 31.988 32.162 -0.174 RESID 92 (K): H 7.869 7.869 7.584 0.285 RESID 93 (K): HA 4.531 4.531 3.957 0.574 RESID 93 (K): CA 55.258 55.258 58.562 -3.304 RESID 93 (K): CB 32.169 32.169 32.007 0.162 RESID 94 (E): N 116.729 116.729 120.279 -3.550 RESID 94 (E): HA 4.133 4.133 4.093 0.040 RESID 94 (E): CA 59.319 59.319 59.101 0.218 RESID 94 (E): CB 27.375 27.375 29.147 -1.772 RESID 94 (E): H 8.393 8.393 8.153 0.240 RESID 95 (V): N 121.696 121.696 117.387 4.309 RESID 95 (V): HA 4.482 4.482 3.887 0.595 RESID 95 (V): CA 66.721 66.721 63.544 3.177 RESID 95 (V): CB 33.894 33.894 32.438 1.456 RESID 95 (V): H 7.923 7.923 7.714 0.209 RESID 97 (P): HA 4.358 4.358 4.642 -0.284 RESID 97 (P): CA 62.607 62.607 62.445 0.162 RESID 97 (P): CB 31.874 31.874 32.569 -0.695 RESID 98 (Q): N 117.731 117.731 119.313 -1.582 RESID 98 (Q): HA 3.925 3.925 4.060 -0.135 RESID 98 (Q): CA 58.608 58.608 58.407 0.201 RESID 98 (Q): CB 28.521 28.521 27.612 0.909 RESID 98 (Q): H 8.359 8.359 8.696 -0.337 RESID 99 (V): N 121.326 121.326 118.049 3.277 RESID 99 (V): HA 3.420 3.420 3.799 -0.379 RESID 99 (V): CA 66.404 66.404 65.799 0.605 RESID 99 (V): CB 31.619 31.619 31.267 0.352 RESID 99 (V): H 7.901 7.901 8.260 -0.359 RESID 100 (M): N 120.447 120.447 115.617 4.830 RESID 100 (M): HA 3.812 3.812 4.427 -0.615 RESID 100 (M): CA 59.297 59.297 55.791 3.506 RESID 100 (M): CB 32.099 32.099 32.298 -0.199 RESID 100 (M): H 7.509 7.509 7.760 -0.251 RESID 101 (A): N 119.458 119.458 120.272 -0.814 RESID 101 (A): HA 4.210 4.210 4.209 0.001 RESID 101 (A): CA 54.752 54.752 53.922 0.830 RESID 101 (A): CB 17.521 17.521 18.781 -1.260 RESID 101 (A): H 7.889 7.889 7.494 0.395 RESID 102 (A): N 119.627 119.627 121.421 -1.794 RESID 102 (A): HA 3.993 3.993 4.234 -0.241 RESID 102 (A): CA 54.888 54.888 54.089 0.799 RESID 102 (A): CB 17.344 17.344 18.659 -1.315 RESID 102 (A): H 7.563 7.563 8.231 -0.668 RESID 103 (V): N 122.690 122.690 118.957 3.733 RESID 103 (V): HA 4.073 4.073 3.859 0.214 RESID 103 (V): CA 61.685 61.685 65.186 -3.501 RESID 103 (V): CB 33.222 33.222 31.666 1.556 RESID 103 (V): H 8.828 8.828 7.910 0.918 RESID 104 (A): N 128.041 128.041 120.041 8.000 RESID 104 (A): HA 4.269 4.269 4.386 -0.117 RESID 104 (A): CA 52.141 52.141 53.460 -1.319 RESID 104 (A): CB 18.940 18.940 18.148 0.792 RESID 104 (A): H 8.367 8.367 7.389 0.978 RESID 105 (Q): N 120.265 120.265 116.941 3.324 RESID 105 (Q): CA 56.931 56.931 56.550 0.381 RESID 105 (Q): CB 29.020 29.020 31.096 -2.076 RESID 105 (Q): H 8.356 8.356 7.842 0.514 RESID 106 (T): HA 4.320 4.320 4.207 0.113 RESID 106 (T): CA 61.346 61.346 64.236 -2.890 RESID 106 (T): CB 69.293 69.293 69.479 -0.186 RESID 107 (E): N 122.706 122.706 120.304 2.402 RESID 107 (E): HA 4.182 4.182 4.451 -0.269 RESID 107 (E): CA 56.576 56.576 56.910 -0.334 RESID 107 (E): CB 29.936 29.936 31.279 -1.343 RESID 107 (E): H 8.404 8.404 7.738 0.666 RESID 108 (E): N 122.034 122.034 118.719 3.315 RESID 108 (E): HA 4.161 4.161 3.809 0.351 RESID 108 (E): CA 56.649 56.649 58.721 -2.072 RESID 108 (E): CB 29.676 29.676 29.138 0.538 RESID 108 (E): H 7.341 7.341 7.864 -0.523 RESID 109 (I): N 122.151 122.151 118.319 3.832 RESID 109 (I): HA 4.047 4.047 3.664 0.383 RESID 109 (I): CA 61.565 61.565 64.037 -2.472 RESID 109 (I): CB 38.104 38.104 37.999 0.105 RESID 109 (I): H 8.058 8.058 8.234 -0.176 RESID 110 (L): N 122.427 122.427 116.833 5.594 RESID 110 (L): HA 4.276 4.276 4.235 0.041 RESID 110 (L): CA 55.151 55.151 56.144 -0.993 RESID 110 (L): CB 32.255 32.255 42.711 -10.456 RESID 110 (L): H 8.194 8.194 8.053 0.141 RESID 111 (K): HA 4.247 4.247 3.893 0.354 RESID 111 (K): CA 56.137 56.137 59.702 -3.565 RESID 111 (K): CB 32.569 32.569 32.395 0.174 RESID 112 (S): N 116.453 116.453 110.896 5.557 RESID 112 (S): HA 4.175 4.175 3.939 0.236 RESID 112 (S): CA 58.311 58.311 61.035 -2.724 RESID 112 (S): CB 63.441 63.441 62.112 1.329 RESID 112 (S): H 8.204 8.204 8.757 -0.553 RESID 113 (N): N 119.747 119.747 117.215 2.532 RESID 113 (N): HA 4.644 4.644 4.858 -0.214 RESID 113 (N): CA 53.645 53.645 52.782 0.863 RESID 113 (N): CB 38.646 38.646 39.118 -0.472 RESID 113 (N): H 7.944 7.944 8.051 -0.107 RESID 114 (S): N 115.433 115.433 115.703 -0.270 RESID 114 (S): HA 4.336 4.336 4.347 -0.011 RESID 114 (S): CA 58.711 58.711 59.348 -0.637 RESID 114 (S): CB 63.308 63.308 61.658 1.650 RESID 114 (S): H 7.962 7.962 8.537 -0.575 RESID 115 (Q): N 121.682 121.682 119.358 2.324 RESID 115 (Q): HA 4.274 4.274 3.968 0.306 RESID 115 (Q): CA 56.193 56.193 53.606 2.587 RESID 115 (Q): CB 28.807 28.807 31.512 -2.705 RESID 115 (Q): H 8.207 8.207 7.940 0.267 RESID 116 (T): N 114.715 114.715 113.191 1.524 RESID 116 (T): HA 4.225 4.225 4.670 -0.445 RESID 116 (T): CA 62.109 62.109 60.822 1.287 RESID 116 (T): CB 69.336 69.336 72.241 -2.905 RESID 116 (T): H 8.062 8.062 7.765 0.297 RESID 117 (D): N 122.602 122.602 125.954 -3.352 RESID 117 (D): HA 4.568 4.568 4.362 0.206 RESID 117 (D): CA 54.204 54.204 56.737 -2.534 RESID 117 (D): CB 40.665 40.665 39.782 0.883 RESID 117 (D): H 8.065 8.065 8.761 -0.696 RESID 118 (L): N 122.140 122.140 119.349 2.791 RESID 118 (L): HA 4.155 4.155 3.969 0.186 RESID 118 (L): CA 55.423 55.423 55.221 0.202 RESID 118 (L): CB 41.873 41.873 40.813 1.060 RESID 118 (L): H 8.085 8.085 7.674 0.411 RESID 119 (E): N 119.672 119.672 113.570 6.102 RESID 119 (E): HA 4.068 4.068 4.176 -0.108 RESID 119 (E): CA 56.565 56.565 57.926 -1.361 RESID 119 (E): CB 29.572 29.572 27.657 1.915 RESID 119 (E): H 8.143 8.143 7.797 0.346 RESID 120 (H): N 118.301 118.301 115.666 2.635 RESID 120 (H): CA 55.883 55.883 57.320 -1.437 RESID 120 (H): CB 29.270 29.270 29.399 -0.129 RESID 120 (H): H 8.107 8.107 8.250 -0.143 RESID 121 (H): HA 4.008 4.008 4.845 -0.837 RESID 121 (H): CA 55.166 55.166 55.391 -0.225 RESID 121 (H): CB 28.759 28.759 29.242 -0.483 RESID 122 (H): N 122.407 122.407 117.643 4.764 RESID 122 (H): HA 4.218 4.218 4.876 -0.658 RESID 122 (H): CA 56.081 56.081 54.883 1.198 RESID 122 (H): CB 29.371 29.371 32.579 -3.208 RESID 122 (H): H 8.489 8.489 7.891 0.598 RESID 123 (H): N 122.868 122.868 119.316 3.552 RESID 123 (H): HA 4.387 4.387 4.159 0.228 RESID 123 (H): CA 56.310 56.310 57.466 -1.156 RESID 123 (H): CB 29.502 29.502 28.729 0.773 RESID 123 (H): H 8.596 8.596 9.000 -0.404 RESID 124 (H): N 123.734 123.734 122.486 1.248 RESID 124 (H): HA 4.557 4.557 4.880 -0.323 RESID 124 (H): CA 55.385 55.385 54.276 1.109 RESID 124 (H): CB 29.358 29.358 28.978 0.380 RESID 124 (H): H 8.255 8.255 7.918 0.337 N HA C CA CB H RESID 4 (E): 0.106 0.525 ----- -0.383 -0.254 -1.352 RESID 5 (L): -7.330 -0.344 ----- -0.292 -1.108 0.561 RESID 6 (S): -3.767 0.032 ----- -1.361 0.913 0.450 RESID 7 (Q): -5.410 -0.217 ----- -0.093 0.227 0.747 RESID 8 (H): ----- -0.523 ----- -0.917 -1.027 ----- RESID 9 (E): 0.625 -0.264 ----- 1.575 -0.040 -0.667 RESID 10 (R): -1.635 0.063 ----- -1.379 -1.059 1.089 RESID 11 (Y): 2.520 -0.046 ----- -1.046 -0.471 -1.238 RESID 12 (V): -0.461 -0.589 ----- 0.148 -0.666 0.274 RESID 13 (E): -0.355 0.140 ----- 0.119 -0.113 0.151 RESID 14 (Q): -0.456 -0.337 ----- 1.416 1.418 -0.598 RESID 15 (L): 1.728 -0.137 ----- 1.047 -0.202 -0.081 RESID 16 (K): ----- -0.151 ----- -0.077 -0.169 ----- RESID 17 (Q): -0.532 -0.119 ----- -0.481 -0.572 -0.485 RESID 18 (A): -2.609 -0.336 ----- 0.043 -1.191 0.575 RESID 19 (L): -1.146 -0.253 ----- 0.605 -1.081 -0.159 RESID 20 (K): -2.751 -0.076 ----- -0.473 -1.941 0.145 RESID 21 (T): 4.778 -0.127 ----- 0.203 0.423 -0.535 RESID 22 (R): -1.491 -0.118 ----- -1.562 -1.330 -0.350 RESID 23 (G): 0.514 ----- ----- 0.288 ----- 0.115 RESID 24 (V): -0.482 -0.187 ----- -0.093 0.626 -0.156 RESID 25 (K): 10.329 0.371 ----- -1.502 0.393 0.789 RESID 26 (V): 0.345 -0.148 ----- -0.775 0.393 -1.098 RESID 27 (K): 0.166 -0.026 ----- 0.143 -2.637 0.348 RESID 28 (Y): ----- -0.432 ----- -2.382 2.313 ----- RESID 29 (A): -7.392 -0.466 ----- -0.108 -1.203 -0.286 RESID 30 (D): -2.221 -0.187 ----- 0.178 0.369 -1.858 RESID 31 (L): 3.558 -0.729 ----- -0.170 -1.599 -0.282 RESID 32 (L): 4.953 -0.563 ----- -0.045 -1.290 0.913 RESID 33 (K): -2.823 -0.126 ----- -0.319 -0.239 -0.344 RESID 34 (F): -3.674 ----- ----- -5.279 2.086 -0.667 RESID 35 (F): ----- -0.313 ----- -0.393 -2.194 ----- RESID 36 (D): -0.091 -0.321 ----- -0.774 -1.463 -0.336 RESID 37 (F): 0.702 -0.293 ----- -2.029 0.678 -0.760 RESID 38 (V): -0.580 -0.393 ----- 0.854 -0.788 -0.144 RESID 39 (K): ----- -0.501 ----- 0.155 -0.345 ----- RESID 40 (D): ----- -0.088 ----- 0.752 -1.206 ----- RESID 41 (I): 3.720 0.116 ----- -2.673 -0.682 0.677 RESID 42 (C): 1.103 ----- ----- 0.325 0.851 -0.507 RESID 43 (P): ----- 0.224 ----- 0.382 -1.232 ----- RESID 44 (W): -3.506 -0.116 ----- -1.912 -1.705 -1.002 RESID 45 (F): 7.434 -1.028 ----- 8.048 -3.328 -0.366 RESID 46 (P): ----- -0.192 ----- -0.159 -1.067 ----- RESID 47 (Q): -1.472 -0.141 ----- 0.352 0.445 -2.063 RESID 48 (E): -1.262 -0.165 ----- 1.371 -1.121 -0.525 RESID 49 (G): -2.212 ----- ----- 1.462 ----- -0.510 RESID 50 (T): 0.932 -0.248 ----- 1.112 -0.113 -0.026 RESID 51 (I): ----- -0.385 ----- -0.998 -4.061 ----- RESID 52 (D): -4.421 -0.153 ----- -0.939 -1.511 -1.133 RESID 53 (I): 1.868 -0.303 ----- 0.143 -2.226 -0.112 RESID 54 (K): 1.774 -0.069 ----- -0.028 -0.499 -0.077 RESID 55 (R): 0.736 0.231 ----- 0.593 -0.123 0.058 RESID 56 (W): -1.774 0.061 ----- -0.782 0.609 -0.119 RESID 57 (R): 2.472 0.344 ----- 0.858 -0.051 1.047 RESID 58 (R): 1.187 ----- ----- 0.233 -0.386 -0.074 RESID 59 (V): ----- 0.093 ----- 0.286 -0.662 0.054 RESID 60 (G): -0.331 ----- ----- -1.034 ----- -0.684 RESID 61 (D): 0.942 -0.255 ----- 0.031 -1.081 0.541 RESID 62 (C): 2.310 0.257 ----- -1.104 -0.206 0.323 RESID 63 (F): 1.396 -0.048 ----- -2.644 -0.890 0.915 RESID 64 (Q): -1.413 0.255 ----- 0.595 0.375 -0.202 RESID 65 (D): -2.407 0.172 ----- 0.115 -1.217 -0.039 RESID 66 (Y): 1.579 0.387 ----- -0.977 -0.177 -0.524 RESID 67 (Y): 3.726 0.064 ----- 0.343 0.437 0.475 RESID 68 (N): 1.593 0.060 ----- -0.142 -0.190 0.382 RESID 69 (T): 0.620 0.049 ----- -0.050 0.685 -0.184 RESID 70 (F): 0.130 -0.073 ----- 0.227 1.381 1.192 RESID 71 (G): 3.775 ----- ----- 0.574 ----- -0.123 RESID 72 (P): ----- 0.256 ----- 0.762 -0.472 ----- RESID 73 (E): -6.639 -0.284 ----- -0.010 -1.235 -0.250 RESID 74 (K): -1.491 -0.095 ----- -1.283 1.104 -0.747 RESID 75 (V): -5.588 -0.131 ----- 1.864 -1.218 -0.691 RESID 76 (P): ----- -0.101 ----- -1.591 -1.003 ----- RESID 77 (V): -3.398 -0.420 ----- 1.627 -0.840 -0.325 RESID 78 (I): ----- -0.057 ----- -3.075 0.137 0.236 RESID 79 (A): 0.219 -0.235 ----- 0.148 -0.743 0.204 RESID 80 (F): 0.153 -0.146 ----- 1.295 -1.627 -0.660 RESID 81 (S): 1.711 -0.215 ----- -0.939 -0.325 0.422 RESID 82 (Y): -0.987 0.058 ----- -4.953 -0.960 0.805 RESID 83 (W): -1.331 ----- ----- -4.719 -1.015 -1.080 RESID 84 (N): ----- 0.205 ----- 0.320 1.130 ----- RESID 85 (L): ----- 0.041 ----- 0.739 0.257 ----- RESID 86 (I): -2.951 -0.010 ----- -2.230 -1.563 0.393 RESID 87 (K): ----- -0.567 ----- 0.955 -0.799 ----- RESID 88 (E): 0.026 -0.507 ----- 1.002 -0.275 0.134 RESID 89 (L): -2.565 -0.238 ----- 1.324 -0.848 -0.195 RESID 90 (I): -4.304 -0.325 ----- 0.827 -0.070 0.090 RESID 91 (D): ----- -0.794 ----- 0.814 0.435 ----- RESID 92 (K): 0.954 ----- ----- 1.788 -0.174 0.285 RESID 93 (K): ----- 0.574 ----- -3.304 0.162 ----- RESID 94 (E): -3.550 0.040 ----- 0.218 -1.772 0.240 RESID 95 (V): 4.309 0.595 ----- 3.177 1.456 0.209 RESID 97 (P): ----- -0.284 ----- 0.162 -0.695 ----- RESID 98 (Q): -1.582 -0.135 ----- 0.201 0.909 -0.337 RESID 99 (V): 3.277 -0.379 ----- 0.605 0.352 -0.359 RESID 100 (M): 4.830 -0.615 ----- 3.506 -0.199 -0.251 RESID 101 (A): -0.814 0.001 ----- 0.830 -1.260 0.395 RESID 102 (A): -1.794 -0.241 ----- 0.799 -1.315 -0.668 RESID 103 (V): 3.733 0.214 ----- -3.501 1.556 0.918 RESID 104 (A): 8.000 -0.117 ----- -1.319 0.792 0.978 RESID 105 (Q): 3.324 ----- ----- 0.381 -2.076 0.514 RESID 106 (T): ----- 0.113 ----- -2.890 -0.186 ----- RESID 107 (E): 2.402 -0.269 ----- -0.334 -1.343 0.666 RESID 108 (E): 3.315 0.351 ----- -2.072 0.538 -0.523 RESID 109 (I): 3.832 0.383 ----- -2.472 0.105 -0.176 RESID 110 (L): 5.594 0.041 ----- -0.993 -10.456 0.141 RESID 111 (K): ----- 0.354 ----- -3.565 0.174 ----- RESID 112 (S): 5.557 0.236 ----- -2.724 1.329 -0.553 RESID 113 (N): 2.532 -0.214 ----- 0.863 -0.472 -0.107 RESID 114 (S): -0.270 -0.011 ----- -0.637 1.650 -0.575 RESID 115 (Q): 2.324 0.306 ----- 2.587 -2.705 0.267 RESID 116 (T): 1.524 -0.445 ----- 1.287 -2.905 0.297 RESID 117 (D): -3.352 0.206 ----- -2.534 0.883 -0.696 RESID 118 (L): 2.791 0.186 ----- 0.202 1.060 0.411 RESID 119 (E): 6.102 -0.108 ----- -1.361 1.915 0.346 RESID 120 (H): 2.635 ----- ----- -1.437 -0.129 -0.143 RESID 121 (H): ----- -0.837 ----- -0.225 -0.483 ----- RESID 122 (H): 4.764 -0.658 ----- 1.198 -3.208 0.598 RESID 123 (H): 3.552 0.228 ----- -1.156 0.773 -0.404 RESID 124 (H): 1.248 -0.323 ----- 1.109 0.380 0.337 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 99 Average Difference: -0.438 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 114 Average Difference: 0.112 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 121 Average Difference: 0.234 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 117 Average Difference: 0.493 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 101 Average Difference: 0.069 +/- 0.620 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.843 1.517 RESID 3 (Q): HA 3.888 3.888 4.276 -0.388 RESID 3 (Q): CA 58.742 58.742 56.941 1.802 RESID 3 (Q): CB 28.383 28.383 28.111 0.272 RESID 3 (Q): H 9.398 9.398 8.754 0.644 RESID 4 (E): N 119.689 119.689 119.779 -0.090 RESID 4 (E): HA 4.674 4.674 4.188 0.486 RESID 4 (E): CA 57.807 57.807 57.812 -0.005 RESID 4 (E): CB 28.700 28.700 28.751 -0.051 RESID 4 (E): H 7.464 7.464 8.783 -1.319 RESID 5 (L): N 114.872 114.872 122.354 -7.482 RESID 5 (L): HA 3.701 3.701 4.102 -0.401 RESID 5 (L): CA 57.738 57.738 57.877 -0.139 RESID 5 (L): CB 40.815 40.815 42.000 -1.185 RESID 5 (L): H 8.206 8.206 7.720 0.486 RESID 6 (S): N 109.762 109.762 113.400 -3.638 RESID 6 (S): HA 4.092 4.092 4.108 -0.016 RESID 6 (S): CA 60.415 60.415 61.820 -1.405 RESID 6 (S): CB 63.391 63.391 62.471 0.920 RESID 6 (S): H 8.253 8.253 7.846 0.407 RESID 7 (Q): N 117.498 117.498 122.691 -5.193 RESID 7 (Q): HA 3.955 3.955 4.181 -0.226 RESID 7 (Q): CA 58.425 58.425 58.464 -0.039 RESID 7 (Q): CB 28.739 28.739 28.708 0.031 RESID 7 (Q): H 8.673 8.673 7.883 0.790 RESID 8 (H): HA 3.797 3.797 4.281 -0.484 RESID 8 (H): CA 59.055 59.055 59.556 -0.501 RESID 8 (H): CB 29.109 29.109 30.369 -1.260 RESID 9 (E): N 120.354 120.354 119.779 0.575 RESID 9 (E): HA 3.959 3.959 4.227 -0.268 RESID 9 (E): CA 60.258 60.258 58.702 1.556 RESID 9 (E): CB 29.227 29.227 29.266 -0.039 RESID 9 (E): H 7.690 7.690 8.470 -0.780 RESID 10 (R): N 118.753 118.753 120.067 -1.314 RESID 10 (R): HA 4.099 4.099 4.084 0.015 RESID 10 (R): CA 58.221 58.221 59.418 -1.197 RESID 10 (R): CB 29.095 29.095 30.202 -1.107 RESID 10 (R): H 8.928 8.928 8.014 0.914 RESID 11 (Y): N 121.288 121.288 120.207 1.081 RESID 11 (Y): HA 4.189 4.189 4.270 -0.081 RESID 11 (Y): CA 61.236 61.236 62.293 -1.057 RESID 11 (Y): CB 37.861 37.861 38.481 -0.620 RESID 11 (Y): H 7.562 7.562 8.436 -0.874 RESID 12 (V): N 119.304 119.304 119.423 -0.119 RESID 12 (V): HA 3.083 3.083 3.752 -0.669 RESID 12 (V): CA 66.835 66.835 66.413 0.422 RESID 12 (V): CB 31.099 31.099 31.259 -0.160 RESID 12 (V): H 8.075 8.075 8.133 -0.058 RESID 13 (E): N 119.685 119.685 120.507 -0.822 RESID 13 (E): HA 4.155 4.155 4.054 0.101 RESID 13 (E): CA 59.425 59.425 59.622 -0.197 RESID 13 (E): CB 29.188 29.188 29.218 -0.030 RESID 13 (E): H 8.278 8.278 8.213 0.065 RESID 14 (Q): N 119.682 119.682 120.134 -0.452 RESID 14 (Q): HA 3.656 3.656 4.026 -0.370 RESID 14 (Q): CA 59.969 59.969 58.970 0.999 RESID 14 (Q): CB 29.673 29.673 28.274 1.399 RESID 14 (Q): H 7.653 7.653 8.348 -0.695 RESID 15 (L): N 121.000 121.000 120.011 0.989 RESID 15 (L): HA 3.921 3.921 4.021 -0.100 RESID 15 (L): CA 58.455 58.455 57.686 0.769 RESID 15 (L): CB 40.760 40.760 41.209 -0.449 RESID 15 (L): H 8.402 8.402 8.578 -0.176 RESID 16 (K): HA 3.696 3.696 3.848 -0.152 RESID 16 (K): CA 60.258 60.258 60.347 -0.089 RESID 16 (K): CB 32.135 32.135 32.296 -0.161 RESID 17 (Q): N 117.558 117.558 118.479 -0.921 RESID 17 (Q): HA 3.887 3.887 4.050 -0.163 RESID 17 (Q): CA 58.442 58.442 58.742 -0.300 RESID 17 (Q): CB 28.045 28.045 28.700 -0.655 RESID 17 (Q): H 7.849 7.849 8.081 -0.232 RESID 18 (A): N 120.288 120.288 123.074 -2.786 RESID 18 (A): HA 3.788 3.788 4.152 -0.364 RESID 18 (A): CA 54.893 54.893 54.859 0.034 RESID 18 (A): CB 17.396 17.396 18.590 -1.194 RESID 18 (A): H 8.504 8.504 8.363 0.141 RESID 19 (L): N 116.974 116.974 118.262 -1.288 RESID 19 (L): HA 3.759 3.759 4.040 -0.281 RESID 19 (L): CA 57.552 57.552 57.163 0.389 RESID 19 (L): CB 40.693 40.693 41.849 -1.157 RESID 19 (L): H 8.143 8.143 8.500 -0.357 RESID 20 (K): N 117.776 117.776 120.952 -3.176 RESID 20 (K): HA 3.955 3.955 4.098 -0.143 RESID 20 (K): CA 59.544 59.544 59.633 -0.089 RESID 20 (K): CB 30.486 30.486 32.562 -2.076 RESID 20 (K): H 8.340 8.340 8.153 0.187 RESID 21 (T): N 116.373 116.373 111.692 4.681 RESID 21 (T): HA 4.107 4.107 4.184 -0.077 RESID 21 (T): CA 64.611 64.611 64.630 -0.019 RESID 21 (T): CB 68.811 68.811 68.372 0.439 RESID 21 (T): H 7.302 7.302 7.997 -0.695 RESID 22 (R): N 118.647 118.647 119.463 -0.816 RESID 22 (R): HA 4.362 4.362 4.464 -0.102 RESID 22 (R): CA 54.065 54.065 55.852 -1.787 RESID 22 (R): CB 29.528 29.528 31.264 -1.736 RESID 22 (R): H 7.290 7.290 7.795 -0.505 RESID 23 (G): N 108.637 108.637 107.772 0.865 RESID 23 (G): CA 46.112 46.112 45.723 0.389 RESID 23 (G): H 7.881 7.881 7.689 0.192 RESID 24 (V): N 117.390 117.390 122.592 -5.202 RESID 24 (V): HA 4.014 4.014 3.786 0.228 RESID 24 (V): CA 61.668 61.668 63.404 -1.736 RESID 24 (V): CB 32.372 32.372 28.955 3.417 RESID 24 (V): H 7.333 7.333 7.498 -0.165 RESID 25 (K): N 127.322 127.322 118.888 8.434 RESID 25 (K): HA 4.332 4.332 3.936 0.396 RESID 25 (K): CA 55.762 55.762 57.506 -1.744 RESID 25 (K): CB 31.761 31.761 31.695 0.066 RESID 25 (K): H 8.722 8.722 8.250 0.472 RESID 26 (V): N 120.568 120.568 118.102 2.466 RESID 26 (V): HA 4.078 4.078 4.246 -0.168 RESID 26 (V): CA 60.665 60.665 61.683 -1.018 RESID 26 (V): CB 33.647 33.647 33.201 0.446 RESID 26 (V): H 7.119 7.119 8.212 -1.093 RESID 27 (K): N 125.675 125.675 127.867 -2.192 RESID 27 (K): HA 4.326 4.326 4.377 -0.051 RESID 27 (K): CA 55.411 55.411 55.177 0.234 RESID 27 (K): CB 31.959 31.959 35.196 -3.237 RESID 27 (K): H 8.570 8.570 8.096 0.474 RESID 28 (Y): HA 4.017 4.017 4.466 -0.449 RESID 28 (Y): CA 56.412 56.412 58.786 -2.374 RESID 28 (Y): CB 40.840 40.840 38.786 2.054 RESID 29 (A): N 120.743 120.743 128.362 -7.619 RESID 29 (A): HA 3.668 3.668 4.133 -0.465 RESID 29 (A): CA 54.678 54.678 55.071 -0.393 RESID 29 (A): CB 18.000 18.000 19.162 -1.162 RESID 29 (A): H 8.323 8.323 8.762 -0.439 RESID 30 (D): N 117.202 117.202 118.340 -1.138 RESID 30 (D): HA 4.281 4.281 4.440 -0.159 RESID 30 (D): CA 56.553 56.553 56.336 0.217 RESID 30 (D): CB 39.807 39.807 39.423 0.384 RESID 30 (D): H 6.872 6.872 8.878 -2.006 RESID 31 (L): N 122.273 122.273 118.588 3.685 RESID 31 (L): HA 3.546 3.546 4.348 -0.802 RESID 31 (L): CA 56.725 56.725 56.596 0.129 RESID 31 (L): CB 40.658 40.658 42.117 -1.458 RESID 31 (L): H 7.433 7.433 7.625 -0.192 RESID 32 (L): N 123.376 123.376 119.223 4.153 RESID 32 (L): HA 3.615 3.615 4.228 -0.613 RESID 32 (L): CA 58.096 58.096 58.334 -0.237 RESID 32 (L): CB 40.542 40.542 41.919 -1.377 RESID 32 (L): H 8.727 8.727 7.907 0.820 RESID 33 (K): N 118.078 118.078 120.146 -2.068 RESID 33 (K): HA 4.213 4.213 4.489 -0.276 RESID 33 (K): CA 59.098 59.098 58.624 0.474 RESID 33 (K): CB 31.890 31.890 31.722 0.168 RESID 33 (K): H 7.149 7.149 7.771 -0.622 RESID 34 (F): N 117.398 117.398 121.228 -3.830 RESID 34 (F): CA 56.695 56.695 61.643 -4.948 RESID 34 (F): CB 41.219 41.219 39.016 2.203 RESID 34 (F): H 7.633 7.633 8.349 -0.716 RESID 35 (F): HA 3.793 3.793 4.108 -0.315 RESID 35 (F): CA 61.592 61.592 61.958 -0.366 RESID 35 (F): CB 37.014 37.014 39.464 -2.450 RESID 36 (D): N 120.136 120.136 119.205 0.931 RESID 36 (D): HA 4.096 4.096 4.388 -0.292 RESID 36 (D): CA 56.941 56.941 57.071 -0.130 RESID 36 (D): CB 39.104 39.104 40.590 -1.486 RESID 36 (D): H 8.330 8.330 8.826 -0.496 RESID 37 (F): N 121.883 121.883 120.862 1.021 RESID 37 (F): HA 4.258 4.258 4.349 -0.091 RESID 37 (F): CA 59.698 59.698 61.461 -1.763 RESID 37 (F): CB 40.185 40.185 39.478 0.707 RESID 37 (F): H 7.794 7.794 8.306 -0.512 RESID 38 (V): N 118.525 118.525 119.092 -0.567 RESID 38 (V): HA 3.039 3.039 3.309 -0.270 RESID 38 (V): CA 66.882 66.882 65.946 0.936 RESID 38 (V): CB 30.688 30.688 31.411 -0.723 RESID 38 (V): H 8.262 8.262 7.731 0.531 RESID 39 (K): HA 3.456 3.456 3.911 -0.455 RESID 39 (K): CA 59.054 59.054 59.156 -0.101 RESID 39 (K): CB 31.696 31.696 31.894 -0.198 RESID 40 (D): HA 4.445 4.445 4.463 -0.018 RESID 40 (D): CA 56.985 56.985 56.492 0.493 RESID 40 (D): CB 40.692 40.692 41.840 -1.147 RESID 41 (I): N 120.641 120.641 119.289 1.352 RESID 41 (I): HA 4.025 4.025 3.766 0.259 RESID 41 (I): CA 61.652 61.652 64.674 -3.022 RESID 41 (I): CB 38.064 38.064 38.565 -0.501 RESID 41 (I): H 8.788 8.788 8.053 0.735 RESID 42 (C): N 117.896 117.896 115.328 2.568 RESID 42 (C): CA 56.172 56.172 56.334 -0.162 RESID 42 (C): CB 28.324 28.324 28.383 -0.059 RESID 42 (C): H 7.180 7.180 7.739 -0.559 RESID 43 (P): HA 4.315 4.315 4.182 0.133 RESID 43 (P): CA 65.003 65.003 65.340 -0.337 RESID 43 (P): CB 30.715 30.715 31.522 -0.807 RESID 44 (W): N 113.823 113.823 115.494 -1.671 RESID 44 (W): HA 4.305 4.305 4.447 -0.142 RESID 44 (W): CA 55.398 55.398 56.310 -0.912 RESID 44 (W): CB 27.811 27.811 28.537 -0.726 RESID 44 (W): H 6.591 6.591 7.636 -1.045 RESID 45 (F): N 123.100 123.100 116.415 6.685 RESID 45 (F): HA 4.001 4.001 5.035 -1.034 RESID 45 (F): CA 62.809 62.809 54.569 8.240 RESID 45 (F): CB 34.935 34.935 37.963 -3.028 RESID 45 (F): H 7.239 7.239 7.279 -0.040 RESID 46 (P): HA 4.012 4.012 4.200 -0.188 RESID 46 (P): CA 64.531 64.531 64.662 -0.131 RESID 46 (P): CB 30.487 30.487 31.463 -0.976 RESID 47 (Q): N 114.502 114.502 116.384 -1.882 RESID 47 (Q): HA 3.937 3.937 4.129 -0.192 RESID 47 (Q): CA 58.404 58.404 57.780 0.624 RESID 47 (Q): CB 28.320 28.320 27.953 0.366 RESID 47 (Q): H 6.518 6.518 8.603 -2.085 RESID 48 (E): N 117.358 117.358 119.186 -1.828 RESID 48 (E): HA 4.038 4.038 4.225 -0.187 RESID 48 (E): CA 58.172 58.172 56.855 1.317 RESID 48 (E): CB 28.954 28.954 30.472 -1.518 RESID 48 (E): H 7.318 7.318 7.890 -0.572 RESID 49 (G): N 105.534 105.534 108.750 -3.216 RESID 49 (G): CA 47.303 47.303 45.638 1.665 RESID 49 (G): H 7.296 7.296 7.786 -0.490 RESID 50 (T): N 114.069 114.069 113.192 0.877 RESID 50 (T): HA 4.234 4.234 4.503 -0.269 RESID 50 (T): CA 61.683 61.683 60.229 1.454 RESID 50 (T): CB 70.718 70.718 71.068 -0.350 RESID 50 (T): H 7.597 7.597 7.636 -0.039 RESID 51 (I): HA 4.125 4.125 4.316 -0.191 RESID 51 (I): CA 59.870 59.870 60.758 -0.888 RESID 51 (I): CB 35.288 35.288 39.896 -4.608 RESID 52 (D): N 121.791 121.791 122.809 -1.018 RESID 52 (D): HA 4.623 4.623 4.701 -0.078 RESID 52 (D): CA 51.732 51.732 52.852 -1.120 RESID 52 (D): CB 42.461 42.461 43.792 -1.331 RESID 52 (D): H 7.168 7.168 8.135 -0.967 RESID 53 (I): N 119.537 119.537 117.806 1.731 RESID 53 (I): HA 4.135 4.135 4.543 -0.408 RESID 53 (I): CA 61.796 61.796 61.674 0.122 RESID 53 (I): CB 37.815 37.815 40.086 -2.271 RESID 53 (I): H 8.336 8.336 8.487 -0.151 RESID 54 (K): N 123.592 123.592 121.749 1.843 RESID 54 (K): HA 4.105 4.105 4.151 -0.045 RESID 54 (K): CA 59.972 59.972 59.908 0.064 RESID 54 (K): CB 31.748 31.748 32.253 -0.505 RESID 54 (K): H 8.104 8.104 8.111 -0.007 RESID 55 (R): N 120.511 120.511 119.657 0.854 RESID 55 (R): HA 4.301 4.301 4.004 0.297 RESID 55 (R): CA 59.903 59.903 59.287 0.616 RESID 55 (R): CB 30.056 30.056 30.392 -0.336 RESID 55 (R): H 9.196 9.196 8.892 0.304 RESID 56 (W): N 120.681 120.681 121.927 -1.246 RESID 56 (W): HA 4.703 4.703 4.506 0.197 RESID 56 (W): CA 59.406 59.406 59.950 -0.544 RESID 56 (W): CB 30.014 30.014 28.867 1.147 RESID 56 (W): H 8.899 8.899 8.878 0.021 RESID 57 (R): N 122.115 122.115 120.390 1.725 RESID 57 (R): HA 4.407 4.407 3.371 1.036 RESID 57 (R): CA 60.027 60.027 58.277 1.750 RESID 57 (R): CB 29.786 29.786 29.336 0.450 RESID 57 (R): H 9.210 9.210 7.815 1.395 RESID 58 (R): N 120.918 120.918 119.642 1.276 RESID 58 (R): CA 59.845 59.845 59.122 0.723 RESID 58 (R): CB 29.729 29.729 29.973 -0.244 RESID 58 (R): H 7.640 7.640 7.521 0.119 RESID 59 (V): HA 3.764 3.764 3.858 -0.094 RESID 59 (V): CA 66.000 66.000 65.427 0.573 RESID 59 (V): CB 30.832 30.832 30.967 -0.135 RESID 59 (V): H 7.916 7.916 7.814 0.102 RESID 60 (G): N 106.856 106.856 107.664 -0.808 RESID 60 (G): CA 46.081 46.081 47.012 -0.931 RESID 60 (G): H 7.623 7.623 8.315 -0.692 RESID 61 (D): N 123.308 123.308 121.818 1.490 RESID 61 (D): HA 4.225 4.225 4.437 -0.212 RESID 61 (D): CA 56.800 56.800 57.219 -0.419 RESID 61 (D): CB 39.484 39.484 40.838 -1.354 RESID 61 (D): H 8.203 8.203 7.892 0.311 RESID 62 (C): N 120.841 120.841 118.167 2.674 RESID 62 (C): HA 4.238 4.238 4.164 0.074 RESID 62 (C): CA 62.950 62.950 63.422 -0.472 RESID 62 (C): CB 26.503 26.503 26.444 0.059 RESID 62 (C): H 7.795 7.795 7.639 0.156 RESID 63 (F): N 119.763 119.763 120.837 -1.074 RESID 63 (F): HA 4.278 4.278 4.312 -0.034 RESID 63 (F): CA 58.657 58.657 61.559 -2.902 RESID 63 (F): CB 36.990 36.990 39.220 -2.230 RESID 63 (F): H 8.647 8.647 8.053 0.594 RESID 64 (Q): N 118.578 118.578 119.684 -1.106 RESID 64 (Q): HA 4.308 4.308 4.197 0.111 RESID 64 (Q): CA 59.333 59.333 58.657 0.676 RESID 64 (Q): CB 28.579 28.579 28.405 0.174 RESID 64 (Q): H 8.261 8.261 8.364 -0.103 RESID 65 (D): N 119.534 119.534 121.274 -1.740 RESID 65 (D): HA 4.484 4.484 4.333 0.151 RESID 65 (D): CA 57.329 57.329 57.023 0.306 RESID 65 (D): CB 39.671 39.671 40.877 -1.206 RESID 65 (D): H 8.338 8.338 8.332 0.006 RESID 66 (Y): N 123.600 123.600 122.025 1.575 RESID 66 (Y): HA 4.502 4.502 4.012 0.490 RESID 66 (Y): CA 61.231 61.231 61.879 -0.648 RESID 66 (Y): CB 38.433 38.433 38.186 0.247 RESID 66 (Y): H 7.804 7.804 8.367 -0.563 RESID 67 (Y): N 122.825 122.825 118.805 4.020 RESID 67 (Y): HA 3.997 3.997 3.630 0.367 RESID 67 (Y): CA 61.903 61.903 61.514 0.389 RESID 67 (Y): CB 38.946 38.946 38.355 0.591 RESID 67 (Y): H 9.100 9.100 8.077 1.023 RESID 68 (N): N 118.826 118.826 116.945 1.881 RESID 68 (N): HA 4.283 4.283 4.183 0.100 RESID 68 (N): CA 55.432 55.432 55.553 -0.121 RESID 68 (N): CB 37.876 37.876 37.958 -0.082 RESID 68 (N): H 8.853 8.853 8.394 0.459 RESID 69 (T): N 114.242 114.242 113.764 0.478 RESID 69 (T): HA 3.837 3.837 3.836 0.001 RESID 69 (T): CA 65.328 65.328 65.452 -0.124 RESID 69 (T): CB 69.249 69.249 68.452 0.797 RESID 69 (T): H 7.847 7.847 7.892 -0.045 RESID 70 (F): N 117.970 117.970 117.984 -0.014 RESID 70 (F): HA 4.564 4.564 4.594 -0.030 RESID 70 (F): CA 58.242 58.242 57.845 0.397 RESID 70 (F): CB 41.074 41.074 39.749 1.325 RESID 70 (F): H 8.489 8.489 7.194 1.295 RESID 71 (G): N 109.516 109.516 105.723 3.793 RESID 71 (G): CA 45.032 45.032 44.496 0.536 RESID 71 (G): H 7.968 7.968 7.939 0.029 RESID 72 (P): HA 4.711 4.711 4.497 0.214 RESID 72 (P): CA 63.297 63.297 62.548 0.749 RESID 72 (P): CB 31.744 31.744 32.110 -0.366 RESID 73 (E): N 117.720 117.720 124.935 -7.215 RESID 73 (E): HA 3.899 3.899 4.168 -0.269 RESID 73 (E): CA 58.736 58.736 58.715 0.021 RESID 73 (E): CB 28.863 28.863 30.109 -1.246 RESID 73 (E): H 8.586 8.586 8.844 -0.258 RESID 74 (K): N 116.974 116.974 118.443 -1.469 RESID 74 (K): HA 4.389 4.389 4.477 -0.088 RESID 74 (K): CA 55.185 55.185 56.460 -1.275 RESID 74 (K): CB 34.087 34.087 32.991 1.096 RESID 74 (K): H 7.505 7.505 8.260 -0.755 RESID 75 (V): N 117.309 117.309 122.443 -5.134 RESID 75 (V): HA 4.313 4.313 4.517 -0.204 RESID 75 (V): CA 62.045 62.045 60.184 1.861 RESID 75 (V): CB 31.984 31.984 32.703 -0.719 RESID 75 (V): H 7.402 7.402 7.790 -0.388 RESID 76 (P): HA 4.562 4.562 4.671 -0.110 RESID 76 (P): CA 61.687 61.687 62.771 -1.084 RESID 76 (P): CB 31.731 31.731 32.700 -0.969 RESID 77 (V): N 120.870 120.870 123.304 -2.434 RESID 77 (V): HA 3.828 3.828 4.226 -0.398 RESID 77 (V): CA 65.838 65.838 63.862 1.976 RESID 77 (V): CB 31.387 31.387 31.981 -0.594 RESID 77 (V): H 8.473 8.473 8.788 -0.315 RESID 78 (I): HA 3.852 3.852 3.872 -0.020 RESID 78 (I): CA 61.125 61.125 64.304 -3.179 RESID 78 (I): CB 37.135 37.135 36.969 0.166 RESID 78 (I): H 8.388 8.388 8.156 0.232 RESID 79 (A): N 123.960 123.960 122.958 1.002 RESID 79 (A): HA 3.890 3.890 3.980 -0.090 RESID 79 (A): CA 54.889 54.889 54.336 0.553 RESID 79 (A): CB 17.623 17.623 18.247 -0.624 RESID 79 (A): H 7.953 7.953 7.693 0.260 RESID 80 (F): N 114.330 114.330 114.555 -0.225 RESID 80 (F): HA 4.431 4.431 4.607 -0.176 RESID 80 (F): CA 61.312 61.312 60.311 1.001 RESID 80 (F): CB 37.656 37.656 39.473 -1.817 RESID 80 (F): H 7.499 7.499 8.173 -0.674 RESID 81 (S): N 115.971 115.971 114.868 1.103 RESID 81 (S): HA 4.206 4.206 4.493 -0.287 RESID 81 (S): CA 58.432 58.432 59.086 -0.654 RESID 81 (S): CB 63.575 63.575 63.847 -0.272 RESID 81 (S): H 8.225 8.225 7.793 0.432 RESID 82 (Y): N 121.997 121.997 123.294 -1.297 RESID 82 (Y): HA 4.447 4.447 4.474 -0.027 RESID 82 (Y): CA 55.885 55.885 58.139 -2.254 RESID 82 (Y): CB 37.838 37.838 37.515 0.323 RESID 82 (Y): H 8.378 8.378 8.109 0.269 RESID 83 (W): N 120.268 120.268 121.712 -1.444 RESID 83 (W): CA 57.393 57.393 62.014 -4.621 RESID 83 (W): CB 28.894 28.894 29.340 -0.446 RESID 83 (W): H 8.546 8.546 8.675 -0.129 RESID 84 (N): HA 4.220 4.220 3.889 0.331 RESID 84 (N): CA 56.629 56.629 56.346 0.283 RESID 84 (N): CB 39.065 39.065 37.596 1.468 RESID 85 (L): HA 4.046 4.046 4.251 -0.205 RESID 85 (L): CA 58.142 58.142 56.857 1.285 RESID 85 (L): CB 41.692 41.692 41.995 -0.302 RESID 86 (I): N 117.000 117.000 119.774 -2.774 RESID 86 (I): HA 3.446 3.446 3.432 0.014 RESID 86 (I): CA 61.283 61.283 63.619 -2.336 RESID 86 (I): CB 34.412 34.412 36.107 -1.695 RESID 86 (I): H 7.882 7.882 7.581 0.301 RESID 87 (K): HA 3.226 3.226 3.816 -0.590 RESID 87 (K): CA 59.996 59.996 59.028 0.968 RESID 87 (K): CB 31.050 31.050 31.697 -0.647 RESID 88 (E): N 116.404 116.404 117.280 -0.876 RESID 88 (E): HA 3.847 3.847 4.370 -0.523 RESID 88 (E): CA 58.911 58.911 58.042 0.869 RESID 88 (E): CB 28.969 28.969 29.113 -0.144 RESID 88 (E): H 7.689 7.689 7.711 -0.022 RESID 89 (L): N 118.193 118.193 121.578 -3.385 RESID 89 (L): HA 3.889 3.889 4.152 -0.263 RESID 89 (L): CA 57.963 57.963 56.614 1.349 RESID 89 (L): CB 41.300 41.300 42.218 -0.918 RESID 89 (L): H 7.415 7.415 7.658 -0.243 RESID 90 (I): N 115.471 115.471 120.143 -4.672 RESID 90 (I): HA 3.418 3.418 3.696 -0.278 RESID 90 (I): CA 64.908 64.908 64.137 0.771 RESID 90 (I): CB 37.594 37.594 37.629 -0.035 RESID 90 (I): H 7.718 7.718 7.528 0.190 RESID 91 (D): HA 3.720 3.720 4.530 -0.810 RESID 91 (D): CA 57.664 57.664 56.864 0.800 RESID 91 (D): CB 40.532 40.532 40.204 0.328 RESID 92 (K): N 119.253 119.253 118.519 0.734 RESID 92 (K): CA 58.897 58.897 56.774 2.123 RESID 92 (K): CB 31.988 31.988 32.055 -0.067 RESID 92 (K): H 7.869 7.869 7.569 0.300 RESID 93 (K): HA 4.531 4.531 4.058 0.473 RESID 93 (K): CA 55.258 55.258 57.911 -2.653 RESID 93 (K): CB 32.169 32.169 31.989 0.180 RESID 94 (E): N 116.729 116.729 120.849 -4.120 RESID 94 (E): HA 4.133 4.133 4.107 0.026 RESID 94 (E): CA 59.319 59.319 59.081 0.238 RESID 94 (E): CB 27.375 27.375 29.194 -1.819 RESID 94 (E): H 8.393 8.393 8.149 0.244 RESID 95 (V): N 121.696 121.696 117.457 4.239 RESID 95 (V): HA 4.482 4.482 3.883 0.599 RESID 95 (V): CA 66.721 66.721 63.447 3.274 RESID 95 (V): CB 33.894 33.894 32.463 1.431 RESID 95 (V): H 7.923 7.923 7.581 0.342 RESID 97 (P): HA 4.358 4.358 4.560 -0.202 RESID 97 (P): CA 62.607 62.607 62.507 0.100 RESID 97 (P): CB 31.874 31.874 32.529 -0.655 RESID 98 (Q): N 117.731 117.731 120.147 -2.416 RESID 98 (Q): HA 3.925 3.925 3.965 -0.040 RESID 98 (Q): CA 58.608 58.608 58.874 -0.266 RESID 98 (Q): CB 28.521 28.521 28.057 0.464 RESID 98 (Q): H 8.359 8.359 8.700 -0.341 RESID 99 (V): N 121.326 121.326 117.931 3.395 RESID 99 (V): HA 3.420 3.420 3.740 -0.320 RESID 99 (V): CA 66.404 66.404 64.898 1.506 RESID 99 (V): CB 31.619 31.619 31.265 0.354 RESID 99 (V): H 7.901 7.901 8.003 -0.102 RESID 100 (M): N 120.447 120.447 117.714 2.733 RESID 100 (M): HA 3.812 3.812 4.362 -0.550 RESID 100 (M): CA 59.297 59.297 57.864 1.433 RESID 100 (M): CB 32.099 32.099 33.464 -1.365 RESID 100 (M): H 7.509 7.509 7.622 -0.113 RESID 101 (A): N 119.458 119.458 121.098 -1.640 RESID 101 (A): HA 4.210 4.210 4.183 0.027 RESID 101 (A): CA 54.752 54.752 54.434 0.318 RESID 101 (A): CB 17.521 17.521 18.416 -0.895 RESID 101 (A): H 7.889 7.889 7.591 0.298 RESID 102 (A): N 119.627 119.627 121.305 -1.678 RESID 102 (A): HA 3.993 3.993 4.420 -0.427 RESID 102 (A): CA 54.888 54.888 54.120 0.768 RESID 102 (A): CB 17.344 17.344 18.469 -1.125 RESID 102 (A): H 7.563 7.563 8.296 -0.733 RESID 103 (V): N 122.690 122.690 118.518 4.172 RESID 103 (V): HA 4.073 4.073 3.881 0.192 RESID 103 (V): CA 61.685 61.685 65.903 -4.218 RESID 103 (V): CB 33.222 33.222 31.063 2.159 RESID 103 (V): H 8.828 8.828 8.049 0.779 RESID 104 (A): N 128.041 128.041 119.584 8.457 RESID 104 (A): HA 4.269 4.269 4.153 0.116 RESID 104 (A): CA 52.141 52.141 54.789 -2.648 RESID 104 (A): CB 18.940 18.940 18.452 0.488 RESID 104 (A): H 8.367 8.367 7.583 0.784 RESID 105 (Q): N 120.265 120.265 116.294 3.971 RESID 105 (Q): CA 56.931 56.931 57.494 -0.563 RESID 105 (Q): CB 29.020 29.020 29.872 -0.852 RESID 105 (Q): H 8.356 8.356 7.756 0.600 RESID 106 (T): HA 4.320 4.320 4.432 -0.112 RESID 106 (T): CA 61.346 61.346 63.596 -2.251 RESID 106 (T): CB 69.293 69.293 69.325 -0.032 RESID 107 (E): N 122.706 122.706 120.989 1.717 RESID 107 (E): HA 4.182 4.182 4.378 -0.196 RESID 107 (E): CA 56.576 56.576 58.243 -1.667 RESID 107 (E): CB 29.936 29.936 31.303 -1.367 RESID 107 (E): H 8.404 8.404 7.636 0.768 RESID 108 (E): N 122.034 122.034 115.079 6.955 RESID 108 (E): HA 4.161 4.161 4.069 0.092 RESID 108 (E): CA 56.649 56.649 57.259 -0.610 RESID 108 (E): CB 29.676 29.676 29.349 0.327 RESID 108 (E): H 7.341 7.341 7.993 -0.652 RESID 109 (I): N 122.151 122.151 116.329 5.822 RESID 109 (I): HA 4.047 4.047 4.235 -0.188 RESID 109 (I): CA 61.565 61.565 62.987 -1.422 RESID 109 (I): CB 38.104 38.104 38.320 -0.216 RESID 109 (I): H 8.058 8.058 8.693 -0.635 RESID 110 (L): N 122.427 122.427 121.388 1.039 RESID 110 (L): HA 4.276 4.276 4.102 0.174 RESID 110 (L): CA 55.151 55.151 57.074 -1.923 RESID 110 (L): CB 32.255 32.255 41.175 -8.920 RESID 110 (L): H 8.194 8.194 7.990 0.204 RESID 111 (K): HA 4.247 4.247 4.108 0.139 RESID 111 (K): CA 56.137 56.137 57.983 -1.846 RESID 111 (K): CB 32.569 32.569 32.100 0.469 RESID 112 (S): N 116.453 116.453 113.032 3.421 RESID 112 (S): HA 4.175 4.175 4.026 0.149 RESID 112 (S): CA 58.311 58.311 59.535 -1.224 RESID 112 (S): CB 63.441 63.441 62.780 0.661 RESID 112 (S): H 8.204 8.204 7.979 0.225 RESID 113 (N): N 119.747 119.747 113.435 6.312 RESID 113 (N): HA 4.644 4.644 4.688 -0.044 RESID 113 (N): CA 53.645 53.645 52.394 1.251 RESID 113 (N): CB 38.646 38.646 40.195 -1.549 RESID 113 (N): H 7.944 7.944 7.338 0.606 RESID 114 (S): N 115.433 115.433 113.807 1.626 RESID 114 (S): HA 4.336 4.336 4.511 -0.174 RESID 114 (S): CA 58.711 58.711 59.357 -0.646 RESID 114 (S): CB 63.308 63.308 62.247 1.061 RESID 114 (S): H 7.962 7.962 8.601 -0.639 RESID 115 (Q): N 121.682 121.682 118.247 3.435 RESID 115 (Q): HA 4.274 4.274 4.479 -0.205 RESID 115 (Q): CA 56.193 56.193 55.592 0.601 RESID 115 (Q): CB 28.807 28.807 32.312 -3.505 RESID 115 (Q): H 8.207 8.207 7.863 0.344 RESID 116 (T): N 114.715 114.715 107.738 6.977 RESID 116 (T): HA 4.225 4.225 5.111 -0.886 RESID 116 (T): CA 62.109 62.109 59.421 2.688 RESID 116 (T): CB 69.336 69.336 72.191 -2.855 RESID 116 (T): H 8.062 8.062 7.547 0.515 RESID 117 (D): N 122.602 122.602 121.827 0.775 RESID 117 (D): HA 4.568 4.568 4.479 0.089 RESID 117 (D): CA 54.204 54.204 56.839 -2.635 RESID 117 (D): CB 40.665 40.665 40.873 -0.208 RESID 117 (D): H 8.065 8.065 9.156 -1.091 RESID 118 (L): N 122.140 122.140 117.921 4.219 RESID 118 (L): HA 4.155 4.155 3.686 0.469 RESID 118 (L): CA 55.423 55.423 54.839 0.584 RESID 118 (L): CB 41.873 41.873 41.222 0.651 RESID 118 (L): H 8.085 8.085 7.882 0.203 RESID 119 (E): N 119.672 119.672 114.725 4.947 RESID 119 (E): HA 4.068 4.068 3.929 0.139 RESID 119 (E): CA 56.565 56.565 57.339 -0.774 RESID 119 (E): CB 29.572 29.572 27.206 2.366 RESID 119 (E): H 8.143 8.143 7.858 0.285 RESID 120 (H): N 118.301 118.301 118.015 0.286 RESID 120 (H): CA 55.883 55.883 59.144 -3.261 RESID 120 (H): CB 29.270 29.270 29.548 -0.278 RESID 120 (H): H 8.107 8.107 8.463 -0.356 RESID 121 (H): HA 4.008 4.008 4.750 -0.742 RESID 121 (H): CA 55.166 55.166 55.584 -0.418 RESID 121 (H): CB 28.759 28.759 30.389 -1.630 RESID 122 (H): N 122.407 122.407 118.204 4.203 RESID 122 (H): HA 4.218 4.218 4.993 -0.775 RESID 122 (H): CA 56.081 56.081 55.129 0.952 RESID 122 (H): CB 29.371 29.371 33.128 -3.757 RESID 122 (H): H 8.489 8.489 8.160 0.329 RESID 123 (H): N 122.868 122.868 121.532 1.336 RESID 123 (H): HA 4.387 4.387 4.158 0.229 RESID 123 (H): CA 56.310 56.310 56.995 -0.685 RESID 123 (H): CB 29.502 29.502 29.058 0.444 RESID 123 (H): H 8.596 8.596 8.510 0.086 RESID 124 (H): N 123.734 123.734 123.098 0.636 RESID 124 (H): HA 4.557 4.557 4.635 -0.078 RESID 124 (H): CA 55.385 55.385 53.950 1.435 RESID 124 (H): CB 29.358 29.358 28.798 0.560 RESID 124 (H): H 8.255 8.255 7.915 0.340 N HA C CA CB H RESID 4 (E): -0.090 0.486 ----- -0.005 -0.051 -1.319 RESID 5 (L): -7.482 -0.401 ----- -0.139 -1.185 0.486 RESID 6 (S): -3.638 -0.016 ----- -1.405 0.920 0.407 RESID 7 (Q): -5.193 -0.226 ----- -0.039 0.031 0.790 RESID 8 (H): ----- -0.484 ----- -0.501 -1.260 ----- RESID 9 (E): 0.575 -0.268 ----- 1.556 -0.039 -0.780 RESID 10 (R): -1.314 0.015 ----- -1.197 -1.107 0.914 RESID 11 (Y): 1.081 -0.081 ----- -1.057 -0.620 -0.874 RESID 12 (V): -0.119 -0.669 ----- 0.422 -0.160 -0.058 RESID 13 (E): -0.822 0.101 ----- -0.197 -0.030 0.065 RESID 14 (Q): -0.452 -0.370 ----- 0.999 1.399 -0.695 RESID 15 (L): 0.989 -0.100 ----- 0.769 -0.449 -0.176 RESID 16 (K): ----- -0.152 ----- -0.089 -0.161 ----- RESID 17 (Q): -0.921 -0.163 ----- -0.300 -0.655 -0.232 RESID 18 (A): -2.786 -0.364 ----- 0.034 -1.194 0.141 RESID 19 (L): -1.288 -0.281 ----- 0.389 -1.157 -0.357 RESID 20 (K): -3.176 -0.143 ----- -0.089 -2.076 0.187 RESID 21 (T): 4.681 -0.077 ----- -0.019 0.439 -0.695 RESID 22 (R): -0.816 -0.102 ----- -1.787 -1.736 -0.505 RESID 23 (G): 0.865 ----- ----- 0.389 ----- 0.192 RESID 24 (V): -5.202 0.228 ----- -1.736 3.417 -0.165 RESID 25 (K): 8.434 0.396 ----- -1.744 0.066 0.472 RESID 26 (V): 2.466 -0.168 ----- -1.018 0.446 -1.093 RESID 27 (K): -2.192 -0.051 ----- 0.234 -3.237 0.474 RESID 28 (Y): ----- -0.449 ----- -2.374 2.054 ----- RESID 29 (A): -7.619 -0.465 ----- -0.393 -1.162 -0.439 RESID 30 (D): -1.138 -0.159 ----- 0.217 0.384 -2.006 RESID 31 (L): 3.685 -0.802 ----- 0.129 -1.458 -0.192 RESID 32 (L): 4.153 -0.613 ----- -0.237 -1.377 0.820 RESID 33 (K): -2.068 -0.276 ----- 0.474 0.168 -0.622 RESID 34 (F): -3.830 ----- ----- -4.948 2.203 -0.716 RESID 35 (F): ----- -0.315 ----- -0.366 -2.450 ----- RESID 36 (D): 0.931 -0.292 ----- -0.130 -1.486 -0.496 RESID 37 (F): 1.021 -0.091 ----- -1.763 0.707 -0.512 RESID 38 (V): -0.567 -0.270 ----- 0.936 -0.723 0.531 RESID 39 (K): ----- -0.455 ----- -0.101 -0.198 ----- RESID 40 (D): ----- -0.018 ----- 0.493 -1.147 ----- RESID 41 (I): 1.352 0.259 ----- -3.022 -0.501 0.735 RESID 42 (C): 2.568 ----- ----- -0.162 -0.059 -0.559 RESID 43 (P): ----- 0.133 ----- -0.337 -0.807 ----- RESID 44 (W): -1.671 -0.142 ----- -0.912 -0.726 -1.045 RESID 45 (F): 6.685 -1.034 ----- 8.240 -3.028 -0.040 RESID 46 (P): ----- -0.188 ----- -0.131 -0.976 ----- RESID 47 (Q): -1.882 -0.192 ----- 0.624 0.366 -2.085 RESID 48 (E): -1.828 -0.187 ----- 1.317 -1.518 -0.572 RESID 49 (G): -3.216 ----- ----- 1.665 ----- -0.490 RESID 50 (T): 0.877 -0.269 ----- 1.454 -0.350 -0.039 RESID 51 (I): ----- -0.191 ----- -0.888 -4.608 ----- RESID 52 (D): -1.018 -0.078 ----- -1.120 -1.331 -0.967 RESID 53 (I): 1.731 -0.408 ----- 0.122 -2.271 -0.151 RESID 54 (K): 1.843 -0.045 ----- 0.064 -0.505 -0.007 RESID 55 (R): 0.854 0.297 ----- 0.616 -0.336 0.304 RESID 56 (W): -1.246 0.197 ----- -0.544 1.147 0.021 RESID 57 (R): 1.725 1.036 ----- 1.750 0.450 1.395 RESID 58 (R): 1.276 ----- ----- 0.723 -0.244 0.119 RESID 59 (V): ----- -0.094 ----- 0.573 -0.135 0.102 RESID 60 (G): -0.808 ----- ----- -0.931 ----- -0.692 RESID 61 (D): 1.490 -0.212 ----- -0.419 -1.354 0.311 RESID 62 (C): 2.674 0.074 ----- -0.472 0.059 0.156 RESID 63 (F): -1.074 -0.034 ----- -2.902 -2.230 0.594 RESID 64 (Q): -1.106 0.111 ----- 0.676 0.174 -0.103 RESID 65 (D): -1.740 0.151 ----- 0.306 -1.206 0.006 RESID 66 (Y): 1.575 0.490 ----- -0.648 0.247 -0.563 RESID 67 (Y): 4.020 0.367 ----- 0.389 0.591 1.023 RESID 68 (N): 1.881 0.100 ----- -0.121 -0.082 0.459 RESID 69 (T): 0.478 0.001 ----- -0.124 0.797 -0.045 RESID 70 (F): -0.014 -0.030 ----- 0.397 1.325 1.295 RESID 71 (G): 3.793 ----- ----- 0.536 ----- 0.029 RESID 72 (P): ----- 0.214 ----- 0.749 -0.366 ----- RESID 73 (E): -7.215 -0.269 ----- 0.021 -1.246 -0.258 RESID 74 (K): -1.469 -0.088 ----- -1.275 1.096 -0.755 RESID 75 (V): -5.134 -0.204 ----- 1.861 -0.719 -0.388 RESID 76 (P): ----- -0.110 ----- -1.084 -0.969 ----- RESID 77 (V): -2.434 -0.398 ----- 1.976 -0.594 -0.315 RESID 78 (I): ----- -0.020 ----- -3.179 0.166 0.232 RESID 79 (A): 1.002 -0.090 ----- 0.553 -0.624 0.260 RESID 80 (F): -0.225 -0.176 ----- 1.001 -1.817 -0.674 RESID 81 (S): 1.103 -0.287 ----- -0.654 -0.272 0.432 RESID 82 (Y): -1.297 -0.027 ----- -2.254 0.323 0.269 RESID 83 (W): -1.444 ----- ----- -4.621 -0.446 -0.129 RESID 84 (N): ----- 0.331 ----- 0.283 1.468 ----- RESID 85 (L): ----- -0.205 ----- 1.285 -0.302 ----- RESID 86 (I): -2.774 0.014 ----- -2.336 -1.695 0.301 RESID 87 (K): ----- -0.590 ----- 0.968 -0.647 ----- RESID 88 (E): -0.876 -0.523 ----- 0.869 -0.144 -0.022 RESID 89 (L): -3.385 -0.263 ----- 1.349 -0.918 -0.243 RESID 90 (I): -4.672 -0.278 ----- 0.771 -0.035 0.190 RESID 91 (D): ----- -0.810 ----- 0.800 0.328 ----- RESID 92 (K): 0.734 ----- ----- 2.123 -0.067 0.300 RESID 93 (K): ----- 0.473 ----- -2.653 0.180 ----- RESID 94 (E): -4.120 0.026 ----- 0.238 -1.819 0.244 RESID 95 (V): 4.239 0.599 ----- 3.274 1.431 0.342 RESID 97 (P): ----- -0.202 ----- 0.100 -0.655 ----- RESID 98 (Q): -2.416 -0.040 ----- -0.266 0.464 -0.341 RESID 99 (V): 3.395 -0.320 ----- 1.506 0.354 -0.102 RESID 100 (M): 2.733 -0.550 ----- 1.433 -1.365 -0.113 RESID 101 (A): -1.640 0.027 ----- 0.318 -0.895 0.298 RESID 102 (A): -1.678 -0.427 ----- 0.768 -1.125 -0.733 RESID 103 (V): 4.172 0.192 ----- -4.218 2.159 0.779 RESID 104 (A): 8.457 0.116 ----- -2.648 0.488 0.784 RESID 105 (Q): 3.971 ----- ----- -0.563 -0.852 0.600 RESID 106 (T): ----- -0.112 ----- -2.251 -0.032 ----- RESID 107 (E): 1.717 -0.196 ----- -1.667 -1.367 0.768 RESID 108 (E): 6.955 0.092 ----- -0.610 0.327 -0.652 RESID 109 (I): 5.822 -0.188 ----- -1.422 -0.216 -0.635 RESID 110 (L): 1.039 0.174 ----- -1.923 -8.920 0.204 RESID 111 (K): ----- 0.139 ----- -1.846 0.469 ----- RESID 112 (S): 3.421 0.149 ----- -1.224 0.661 0.225 RESID 113 (N): 6.312 -0.044 ----- 1.251 -1.549 0.606 RESID 114 (S): 1.626 -0.174 ----- -0.646 1.061 -0.639 RESID 115 (Q): 3.435 -0.205 ----- 0.601 -3.505 0.344 RESID 116 (T): 6.977 -0.886 ----- 2.688 -2.855 0.515 RESID 117 (D): 0.775 0.089 ----- -2.635 -0.208 -1.091 RESID 118 (L): 4.219 0.469 ----- 0.584 0.651 0.203 RESID 119 (E): 4.947 0.139 ----- -0.774 2.366 0.285 RESID 120 (H): 0.286 ----- ----- -3.261 -0.278 -0.356 RESID 121 (H): ----- -0.742 ----- -0.418 -1.630 ----- RESID 122 (H): 4.203 -0.775 ----- 0.952 -3.757 0.329 RESID 123 (H): 1.336 0.229 ----- -0.685 0.444 0.086 RESID 124 (H): 0.636 -0.078 ----- 1.435 0.560 0.340 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 99 Average Difference: -0.421 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 114 Average Difference: 0.113 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 121 Average Difference: 0.177 +/- 1.636 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 117 Average Difference: 0.484 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 101 Average Difference: 0.051 +/- 0.616 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.360 122.360 120.506 1.854 RESID 3 (Q): HA 3.888 3.888 4.430 -0.542 RESID 3 (Q): CA 58.742 58.742 56.844 1.898 RESID 3 (Q): CB 28.383 28.383 28.875 -0.492 RESID 3 (Q): H 9.398 9.398 8.644 0.754 RESID 4 (E): N 119.689 119.689 120.047 -0.358 RESID 4 (E): HA 4.674 4.674 4.132 0.542 RESID 4 (E): CA 57.807 57.807 58.033 -0.226 RESID 4 (E): CB 28.700 28.700 28.811 -0.111 RESID 4 (E): H 7.464 7.464 8.854 -1.390 RESID 5 (L): N 114.872 114.872 122.065 -7.193 RESID 5 (L): HA 3.701 3.701 4.099 -0.398 RESID 5 (L): CA 57.738 57.738 58.170 -0.432 RESID 5 (L): CB 40.815 40.815 42.045 -1.230 RESID 5 (L): H 8.206 8.206 7.722 0.484 RESID 6 (S): N 109.762 109.762 112.758 -2.996 RESID 6 (S): HA 4.092 4.092 4.133 -0.041 RESID 6 (S): CA 60.415 60.415 61.822 -1.407 RESID 6 (S): CB 63.391 63.391 62.650 0.741 RESID 6 (S): H 8.253 8.253 8.039 0.214 RESID 7 (Q): N 117.498 117.498 122.386 -4.888 RESID 7 (Q): HA 3.955 3.955 4.217 -0.262 RESID 7 (Q): CA 58.425 58.425 58.434 -0.009 RESID 7 (Q): CB 28.739 28.739 28.559 0.180 RESID 7 (Q): H 8.673 8.673 7.843 0.830 RESID 8 (H): HA 3.797 3.797 4.368 -0.571 RESID 8 (H): CA 59.055 59.055 59.363 -0.308 RESID 8 (H): CB 29.109 29.109 30.080 -0.971 RESID 9 (E): N 120.354 120.354 119.129 1.225 RESID 9 (E): HA 3.959 3.959 4.226 -0.267 RESID 9 (E): CA 60.258 60.258 59.116 1.142 RESID 9 (E): CB 29.227 29.227 29.527 -0.300 RESID 9 (E): H 7.690 7.690 8.386 -0.696 RESID 10 (R): N 118.753 118.753 120.001 -1.248 RESID 10 (R): HA 4.099 4.099 4.062 0.037 RESID 10 (R): CA 58.221 58.221 59.644 -1.423 RESID 10 (R): CB 29.095 29.095 30.365 -1.270 RESID 10 (R): H 8.928 8.928 7.874 1.054 RESID 11 (Y): N 121.288 121.288 118.695 2.593 RESID 11 (Y): HA 4.189 4.189 4.360 -0.171 RESID 11 (Y): CA 61.236 61.236 61.662 -0.426 RESID 11 (Y): CB 37.861 37.861 38.570 -0.709 RESID 11 (Y): H 7.562 7.562 8.847 -1.285 RESID 12 (V): N 119.304 119.304 120.054 -0.750 RESID 12 (V): HA 3.083 3.083 3.655 -0.572 RESID 12 (V): CA 66.835 66.835 66.360 0.475 RESID 12 (V): CB 31.099 31.099 31.779 -0.679 RESID 12 (V): H 8.075 8.075 7.696 0.379 RESID 13 (E): N 119.685 119.685 119.804 -0.119 RESID 13 (E): HA 4.155 4.155 4.055 0.100 RESID 13 (E): CA 59.425 59.425 59.132 0.293 RESID 13 (E): CB 29.188 29.188 29.277 -0.089 RESID 13 (E): H 8.278 8.278 7.722 0.556 RESID 14 (Q): N 119.682 119.682 120.315 -0.633 RESID 14 (Q): HA 3.656 3.656 3.970 -0.314 RESID 14 (Q): CA 59.969 59.969 58.551 1.418 RESID 14 (Q): CB 29.673 29.673 27.923 1.750 RESID 14 (Q): H 7.653 7.653 8.186 -0.533 RESID 15 (L): N 121.000 121.000 118.963 2.037 RESID 15 (L): HA 3.921 3.921 3.949 -0.028 RESID 15 (L): CA 58.455 58.455 57.391 1.064 RESID 15 (L): CB 40.760 40.760 40.987 -0.227 RESID 15 (L): H 8.402 8.402 8.553 -0.151 RESID 16 (K): HA 3.696 3.696 3.835 -0.139 RESID 16 (K): CA 60.258 60.258 60.425 -0.168 RESID 16 (K): CB 32.135 32.135 32.285 -0.150 RESID 17 (Q): N 117.558 117.558 118.205 -0.647 RESID 17 (Q): HA 3.887 3.887 4.002 -0.115 RESID 17 (Q): CA 58.442 58.442 58.953 -0.511 RESID 17 (Q): CB 28.045 28.045 28.642 -0.597 RESID 17 (Q): H 7.849 7.849 8.225 -0.376 RESID 18 (A): N 120.288 120.288 122.993 -2.705 RESID 18 (A): HA 3.788 3.788 4.122 -0.334 RESID 18 (A): CA 54.893 54.893 54.860 0.033 RESID 18 (A): CB 17.396 17.396 18.560 -1.164 RESID 18 (A): H 8.504 8.504 8.272 0.232 RESID 19 (L): N 116.974 116.974 118.162 -1.188 RESID 19 (L): HA 3.759 3.759 4.023 -0.264 RESID 19 (L): CA 57.552 57.552 57.050 0.502 RESID 19 (L): CB 40.693 40.693 41.866 -1.173 RESID 19 (L): H 8.143 8.143 8.286 -0.143 RESID 20 (K): N 117.776 117.776 121.199 -3.423 RESID 20 (K): HA 3.955 3.955 4.098 -0.143 RESID 20 (K): CA 59.544 59.544 59.721 -0.177 RESID 20 (K): CB 30.486 30.486 32.514 -2.028 RESID 20 (K): H 8.340 8.340 8.288 0.052 RESID 21 (T): N 116.373 116.373 111.700 4.673 RESID 21 (T): HA 4.107 4.107 4.209 -0.102 RESID 21 (T): CA 64.611 64.611 64.497 0.114 RESID 21 (T): CB 68.811 68.811 68.356 0.455 RESID 21 (T): H 7.302 7.302 8.023 -0.721 RESID 22 (R): N 118.647 118.647 119.612 -0.965 RESID 22 (R): HA 4.362 4.362 4.474 -0.112 RESID 22 (R): CA 54.065 54.065 55.807 -1.742 RESID 22 (R): CB 29.528 29.528 31.123 -1.595 RESID 22 (R): H 7.290 7.290 7.793 -0.503 RESID 23 (G): N 108.637 108.637 107.638 0.999 RESID 23 (G): CA 46.112 46.112 45.686 0.426 RESID 23 (G): H 7.881 7.881 7.709 0.172 RESID 24 (V): N 117.390 117.390 123.185 -5.795 RESID 24 (V): HA 4.014 4.014 3.824 0.190 RESID 24 (V): CA 61.668 61.668 63.056 -1.388 RESID 24 (V): CB 32.372 32.372 29.130 3.242 RESID 24 (V): H 7.333 7.333 7.530 -0.197 RESID 25 (K): N 127.322 127.322 118.712 8.610 RESID 25 (K): HA 4.332 4.332 3.926 0.406 RESID 25 (K): CA 55.762 55.762 57.453 -1.691 RESID 25 (K): CB 31.761 31.761 31.650 0.111 RESID 25 (K): H 8.722 8.722 8.265 0.457 RESID 26 (V): N 120.568 120.568 120.388 0.180 RESID 26 (V): HA 4.078 4.078 4.292 -0.214 RESID 26 (V): CA 60.665 60.665 61.362 -0.697 RESID 26 (V): CB 33.647 33.647 33.039 0.608 RESID 26 (V): H 7.119 7.119 8.321 -1.202 RESID 27 (K): N 125.675 125.675 126.065 -0.390 RESID 27 (K): HA 4.326 4.326 4.395 -0.069 RESID 27 (K): CA 55.411 55.411 55.008 0.403 RESID 27 (K): CB 31.959 31.959 34.252 -2.292 RESID 27 (K): H 8.570 8.570 7.866 0.704 RESID 28 (Y): HA 4.017 4.017 4.525 -0.508 RESID 28 (Y): CA 56.412 56.412 58.646 -2.234 RESID 28 (Y): CB 40.840 40.840 38.941 1.899 RESID 29 (A): N 120.743 120.743 128.583 -7.840 RESID 29 (A): HA 3.668 3.668 4.230 -0.562 RESID 29 (A): CA 54.678 54.678 55.173 -0.495 RESID 29 (A): CB 18.000 18.000 19.194 -1.194 RESID 29 (A): H 8.323 8.323 8.853 -0.530 RESID 30 (D): N 117.202 117.202 118.477 -1.275 RESID 30 (D): HA 4.281 4.281 4.372 -0.091 RESID 30 (D): CA 56.553 56.553 56.338 0.215 RESID 30 (D): CB 39.807 39.807 39.786 0.021 RESID 30 (D): H 6.872 6.872 8.729 -1.857 RESID 31 (L): N 122.273 122.273 118.405 3.868 RESID 31 (L): HA 3.546 3.546 4.313 -0.767 RESID 31 (L): CA 56.725 56.725 56.612 0.113 RESID 31 (L): CB 40.658 40.658 42.198 -1.540 RESID 31 (L): H 7.433 7.433 7.670 -0.237 RESID 32 (L): N 123.376 123.376 119.344 4.032 RESID 32 (L): HA 3.615 3.615 4.263 -0.648 RESID 32 (L): CA 58.096 58.096 57.495 0.601 RESID 32 (L): CB 40.542 40.542 41.959 -1.417 RESID 32 (L): H 8.727 8.727 7.943 0.784 RESID 33 (K): N 118.078 118.078 120.303 -2.225 RESID 33 (K): HA 4.213 4.213 4.315 -0.102 RESID 33 (K): CA 59.098 59.098 59.428 -0.330 RESID 33 (K): CB 31.890 31.890 32.048 -0.158 RESID 33 (K): H 7.149 7.149 7.554 -0.405 RESID 34 (F): N 117.398 117.398 121.078 -3.680 RESID 34 (F): CA 56.695 56.695 62.009 -5.314 RESID 34 (F): CB 41.219 41.219 39.158 2.061 RESID 34 (F): H 7.633 7.633 8.517 -0.884 RESID 35 (F): HA 3.793 3.793 4.114 -0.321 RESID 35 (F): CA 61.592 61.592 62.090 -0.498 RESID 35 (F): CB 37.014 37.014 39.288 -2.274 RESID 36 (D): N 120.136 120.136 119.942 0.194 RESID 36 (D): HA 4.096 4.096 4.453 -0.357 RESID 36 (D): CA 56.941 56.941 57.739 -0.798 RESID 36 (D): CB 39.104 39.104 40.616 -1.512 RESID 36 (D): H 8.330 8.330 8.761 -0.431 RESID 37 (F): N 121.883 121.883 120.639 1.244 RESID 37 (F): HA 4.258 4.258 4.405 -0.147 RESID 37 (F): CA 59.698 59.698 60.931 -1.233 RESID 37 (F): CB 40.185 40.185 39.371 0.814 RESID 37 (F): H 7.794 7.794 8.509 -0.715 RESID 38 (V): N 118.525 118.525 119.362 -0.837 RESID 38 (V): HA 3.039 3.039 3.530 -0.491 RESID 38 (V): CA 66.882 66.882 65.929 0.953 RESID 38 (V): CB 30.688 30.688 30.968 -0.280 RESID 38 (V): H 8.262 8.262 7.999 0.263 RESID 39 (K): HA 3.456 3.456 3.912 -0.456 RESID 39 (K): CA 59.054 59.054 59.189 -0.135 RESID 39 (K): CB 31.696 31.696 31.875 -0.179 RESID 40 (D): HA 4.445 4.445 4.511 -0.066 RESID 40 (D): CA 56.985 56.985 56.236 0.749 RESID 40 (D): CB 40.692 40.692 41.660 -0.968 RESID 41 (I): N 120.641 120.641 112.734 7.907 RESID 41 (I): HA 4.025 4.025 4.311 -0.286 RESID 41 (I): CA 61.652 61.652 62.445 -0.793 RESID 41 (I): CB 38.064 38.064 38.853 -0.789 RESID 41 (I): H 8.788 8.788 7.900 0.888 RESID 42 (C): N 117.896 117.896 116.998 0.898 RESID 42 (C): CA 56.172 56.172 55.430 0.742 RESID 42 (C): CB 28.324 28.324 28.444 -0.120 RESID 42 (C): H 7.180 7.180 7.592 -0.412 RESID 43 (P): HA 4.315 4.315 4.113 0.202 RESID 43 (P): CA 65.003 65.003 64.413 0.590 RESID 43 (P): CB 30.715 30.715 31.163 -0.448 RESID 44 (W): N 113.823 113.823 116.526 -2.703 RESID 44 (W): HA 4.305 4.305 4.337 -0.032 RESID 44 (W): CA 55.398 55.398 57.518 -2.120 RESID 44 (W): CB 27.811 27.811 29.108 -1.297 RESID 44 (W): H 6.591 6.591 7.619 -1.028 RESID 45 (F): N 123.100 123.100 115.902 7.198 RESID 45 (F): HA 4.001 4.001 5.018 -1.017 RESID 45 (F): CA 62.809 62.809 54.358 8.451 RESID 45 (F): CB 34.935 34.935 38.165 -3.230 RESID 45 (F): H 7.239 7.239 7.438 -0.199 RESID 46 (P): HA 4.012 4.012 4.288 -0.276 RESID 46 (P): CA 64.531 64.531 64.863 -0.332 RESID 46 (P): CB 30.487 30.487 31.799 -1.312 RESID 47 (Q): N 114.502 114.502 117.422 -2.920 RESID 47 (Q): HA 3.937 3.937 4.110 -0.173 RESID 47 (Q): CA 58.404 58.404 58.308 0.096 RESID 47 (Q): CB 28.320 28.320 27.234 1.086 RESID 47 (Q): H 6.518 6.518 8.727 -2.209 RESID 48 (E): N 117.358 117.358 118.220 -0.862 RESID 48 (E): HA 4.038 4.038 4.264 -0.226 RESID 48 (E): CA 58.172 58.172 56.514 1.658 RESID 48 (E): CB 28.954 28.954 30.389 -1.435 RESID 48 (E): H 7.318 7.318 8.086 -0.768 RESID 49 (G): N 105.534 105.534 108.182 -2.648 RESID 49 (G): CA 47.303 47.303 46.038 1.266 RESID 49 (G): H 7.296 7.296 7.788 -0.492 RESID 50 (T): N 114.069 114.069 113.190 0.879 RESID 50 (T): HA 4.234 4.234 4.282 -0.048 RESID 50 (T): CA 61.683 61.683 60.795 0.888 RESID 50 (T): CB 70.718 70.718 70.878 -0.160 RESID 50 (T): H 7.597 7.597 7.288 0.309 RESID 51 (I): HA 4.125 4.125 3.994 0.131 RESID 51 (I): CA 59.870 59.870 62.035 -2.165 RESID 51 (I): CB 35.288 35.288 38.475 -3.187 RESID 52 (D): N 121.791 121.791 127.963 -6.172 RESID 52 (D): HA 4.623 4.623 4.792 -0.169 RESID 52 (D): CA 51.732 51.732 52.882 -1.150 RESID 52 (D): CB 42.461 42.461 44.487 -2.026 RESID 52 (D): H 7.168 7.168 8.095 -0.927 RESID 53 (I): N 119.537 119.537 119.800 -0.263 RESID 53 (I): HA 4.135 4.135 4.404 -0.269 RESID 53 (I): CA 61.796 61.796 62.082 -0.286 RESID 53 (I): CB 37.815 37.815 40.182 -2.367 RESID 53 (I): H 8.336 8.336 8.232 0.104 RESID 54 (K): N 123.592 123.592 121.905 1.687 RESID 54 (K): HA 4.105 4.105 4.264 -0.159 RESID 54 (K): CA 59.972 59.972 59.365 0.607 RESID 54 (K): CB 31.748 31.748 31.728 0.020 RESID 54 (K): H 8.104 8.104 8.192 -0.088 RESID 55 (R): N 120.511 120.511 119.437 1.074 RESID 55 (R): HA 4.301 4.301 4.194 0.107 RESID 55 (R): CA 59.903 59.903 59.428 0.475 RESID 55 (R): CB 30.056 30.056 30.360 -0.304 RESID 55 (R): H 9.196 9.196 8.736 0.460 RESID 56 (W): N 120.681 120.681 121.519 -0.838 RESID 56 (W): HA 4.703 4.703 4.544 0.159 RESID 56 (W): CA 59.406 59.406 60.896 -1.490 RESID 56 (W): CB 30.014 30.014 29.203 0.811 RESID 56 (W): H 8.899 8.899 8.030 0.869 RESID 57 (R): N 122.115 122.115 119.500 2.615 RESID 57 (R): HA 4.407 4.407 3.730 0.677 RESID 57 (R): CA 60.027 60.027 59.798 0.229 RESID 57 (R): CB 29.786 29.786 30.171 -0.385 RESID 57 (R): H 9.210 9.210 8.459 0.751 RESID 58 (R): N 120.918 120.918 119.995 0.923 RESID 58 (R): CA 59.845 59.845 59.402 0.443 RESID 58 (R): CB 29.729 29.729 30.161 -0.432 RESID 58 (R): H 7.640 7.640 7.770 -0.130 RESID 59 (V): HA 3.764 3.764 3.709 0.055 RESID 59 (V): CA 66.000 66.000 65.711 0.289 RESID 59 (V): CB 30.832 30.832 30.983 -0.151 RESID 59 (V): H 7.916 7.916 7.641 0.275 RESID 60 (G): N 106.856 106.856 107.057 -0.201 RESID 60 (G): CA 46.081 46.081 46.885 -0.804 RESID 60 (G): H 7.623 7.623 8.221 -0.598 RESID 61 (D): N 123.308 123.308 123.809 -0.501 RESID 61 (D): HA 4.225 4.225 4.472 -0.247 RESID 61 (D): CA 56.800 56.800 57.227 -0.427 RESID 61 (D): CB 39.484 39.484 40.764 -1.280 RESID 61 (D): H 8.203 8.203 8.231 -0.028 RESID 62 (C): N 120.841 120.841 118.544 2.297 RESID 62 (C): HA 4.238 4.238 3.993 0.245 RESID 62 (C): CA 62.950 62.950 63.775 -0.825 RESID 62 (C): CB 26.503 26.503 26.766 -0.263 RESID 62 (C): H 7.795 7.795 7.630 0.165 RESID 63 (F): N 119.763 119.763 118.318 1.445 RESID 63 (F): HA 4.278 4.278 4.304 -0.026 RESID 63 (F): CA 58.657 58.657 61.595 -2.938 RESID 63 (F): CB 36.990 36.990 38.014 -1.024 RESID 63 (F): H 8.647 8.647 7.683 0.964 RESID 64 (Q): N 118.578 118.578 120.371 -1.793 RESID 64 (Q): HA 4.308 4.308 4.115 0.193 RESID 64 (Q): CA 59.333 59.333 59.167 0.166 RESID 64 (Q): CB 28.579 28.579 28.613 -0.034 RESID 64 (Q): H 8.261 8.261 8.483 -0.222 RESID 65 (D): N 119.534 119.534 121.570 -2.036 RESID 65 (D): HA 4.484 4.484 4.357 0.127 RESID 65 (D): CA 57.329 57.329 57.320 0.009 RESID 65 (D): CB 39.671 39.671 40.880 -1.209 RESID 65 (D): H 8.338 8.338 8.421 -0.083 RESID 66 (Y): N 123.600 123.600 121.880 1.720 RESID 66 (Y): HA 4.502 4.502 3.922 0.580 RESID 66 (Y): CA 61.231 61.231 62.083 -0.852 RESID 66 (Y): CB 38.433 38.433 38.521 -0.088 RESID 66 (Y): H 7.804 7.804 8.332 -0.528 RESID 67 (Y): N 122.825 122.825 118.162 4.663 RESID 67 (Y): HA 3.997 3.997 4.239 -0.242 RESID 67 (Y): CA 61.903 61.903 61.703 0.200 RESID 67 (Y): CB 38.946 38.946 38.626 0.320 RESID 67 (Y): H 9.100 9.100 8.281 0.819 RESID 68 (N): N 118.826 118.826 117.613 1.213 RESID 68 (N): HA 4.283 4.283 4.351 -0.068 RESID 68 (N): CA 55.432 55.432 55.910 -0.478 RESID 68 (N): CB 37.876 37.876 37.805 0.071 RESID 68 (N): H 8.853 8.853 8.638 0.215 RESID 69 (T): N 114.242 114.242 115.531 -1.289 RESID 69 (T): HA 3.837 3.837 4.043 -0.206 RESID 69 (T): CA 65.328 65.328 65.305 0.023 RESID 69 (T): CB 69.249 69.249 68.125 1.124 RESID 69 (T): H 7.847 7.847 8.107 -0.260 RESID 70 (F): N 117.970 117.970 118.136 -0.166 RESID 70 (F): HA 4.564 4.564 4.403 0.161 RESID 70 (F): CA 58.242 58.242 57.948 0.294 RESID 70 (F): CB 41.074 41.074 38.457 2.617 RESID 70 (F): H 8.489 8.489 7.145 1.344 RESID 71 (G): N 109.516 109.516 108.376 1.140 RESID 71 (G): CA 45.032 45.032 44.778 0.254 RESID 71 (G): H 7.968 7.968 7.511 0.457 RESID 72 (P): HA 4.711 4.711 4.381 0.330 RESID 72 (P): CA 63.297 63.297 62.238 1.059 RESID 72 (P): CB 31.744 31.744 31.370 0.374 RESID 73 (E): N 117.720 117.720 126.725 -9.005 RESID 73 (E): HA 3.899 3.899 4.045 -0.146 RESID 73 (E): CA 58.736 58.736 58.663 0.073 RESID 73 (E): CB 28.863 28.863 29.550 -0.687 RESID 73 (E): H 8.586 8.586 8.511 0.075 RESID 74 (K): N 116.974 116.974 118.870 -1.896 RESID 74 (K): HA 4.389 4.389 4.393 -0.004 RESID 74 (K): CA 55.185 55.185 54.800 0.385 RESID 74 (K): CB 34.087 34.087 30.889 3.198 RESID 74 (K): H 7.505 7.505 8.171 -0.666 RESID 75 (V): N 117.309 117.309 123.346 -6.037 RESID 75 (V): HA 4.313 4.313 4.209 0.104 RESID 75 (V): CA 62.045 62.045 61.286 0.759 RESID 75 (V): CB 31.984 31.984 32.318 -0.334 RESID 75 (V): H 7.402 7.402 7.389 0.013 RESID 76 (P): HA 4.562 4.562 4.561 0.001 RESID 76 (P): CA 61.687 61.687 62.709 -1.022 RESID 76 (P): CB 31.731 31.731 32.549 -0.818 RESID 77 (V): N 120.870 120.870 121.728 -0.858 RESID 77 (V): HA 3.828 3.828 4.201 -0.373 RESID 77 (V): CA 65.838 65.838 64.248 1.590 RESID 77 (V): CB 31.387 31.387 31.780 -0.393 RESID 77 (V): H 8.473 8.473 8.841 -0.368 RESID 78 (I): HA 3.852 3.852 3.882 -0.030 RESID 78 (I): CA 61.125 61.125 64.108 -2.983 RESID 78 (I): CB 37.135 37.135 36.960 0.175 RESID 78 (I): H 8.388 8.388 8.030 0.358 RESID 79 (A): N 123.960 123.960 123.845 0.115 RESID 79 (A): HA 3.890 3.890 3.983 -0.093 RESID 79 (A): CA 54.889 54.889 54.651 0.238 RESID 79 (A): CB 17.623 17.623 18.193 -0.570 RESID 79 (A): H 7.953 7.953 8.080 -0.127 RESID 80 (F): N 114.330 114.330 115.880 -1.550 RESID 80 (F): HA 4.431 4.431 4.572 -0.141 RESID 80 (F): CA 61.312 61.312 60.016 1.296 RESID 80 (F): CB 37.656 37.656 39.301 -1.645 RESID 80 (F): H 7.499 7.499 8.416 -0.917 RESID 81 (S): N 115.971 115.971 114.515 1.456 RESID 81 (S): HA 4.206 4.206 4.395 -0.189 RESID 81 (S): CA 58.432 58.432 59.574 -1.142 RESID 81 (S): CB 63.575 63.575 63.385 0.190 RESID 81 (S): H 8.225 8.225 7.682 0.543 RESID 82 (Y): N 121.997 121.997 123.418 -1.421 RESID 82 (Y): HA 4.447 4.447 4.378 0.069 RESID 82 (Y): CA 55.885 55.885 60.527 -4.642 RESID 82 (Y): CB 37.838 37.838 38.789 -0.951 RESID 82 (Y): H 8.378 8.378 7.674 0.704 RESID 83 (W): N 120.268 120.268 121.389 -1.121 RESID 83 (W): CA 57.393 57.393 62.266 -4.873 RESID 83 (W): CB 28.894 28.894 29.886 -0.992 RESID 83 (W): H 8.546 8.546 9.317 -0.771 RESID 84 (N): HA 4.220 4.220 4.308 -0.088 RESID 84 (N): CA 56.629 56.629 56.368 0.261 RESID 84 (N): CB 39.065 39.065 38.017 1.048 RESID 85 (L): HA 4.046 4.046 4.035 0.011 RESID 85 (L): CA 58.142 58.142 56.928 1.214 RESID 85 (L): CB 41.692 41.692 41.854 -0.162 RESID 86 (I): N 117.000 117.000 120.162 -3.162 RESID 86 (I): HA 3.446 3.446 3.394 0.052 RESID 86 (I): CA 61.283 61.283 63.538 -2.255 RESID 86 (I): CB 34.412 34.412 35.839 -1.427 RESID 86 (I): H 7.882 7.882 7.549 0.333 RESID 87 (K): HA 3.226 3.226 3.662 -0.436 RESID 87 (K): CA 59.996 59.996 58.886 1.110 RESID 87 (K): CB 31.050 31.050 31.440 -0.390 RESID 88 (E): N 116.404 116.404 117.702 -1.298 RESID 88 (E): HA 3.847 3.847 4.279 -0.432 RESID 88 (E): CA 58.911 58.911 58.337 0.574 RESID 88 (E): CB 28.969 28.969 28.912 0.057 RESID 88 (E): H 7.689 7.689 7.596 0.093 RESID 89 (L): N 118.193 118.193 120.907 -2.714 RESID 89 (L): HA 3.889 3.889 4.171 -0.282 RESID 89 (L): CA 57.963 57.963 56.584 1.379 RESID 89 (L): CB 41.300 41.300 42.003 -0.703 RESID 89 (L): H 7.415 7.415 7.637 -0.222 RESID 90 (I): N 115.471 115.471 120.609 -5.138 RESID 90 (I): HA 3.418 3.418 3.631 -0.213 RESID 90 (I): CA 64.908 64.908 64.208 0.700 RESID 90 (I): CB 37.594 37.594 37.618 -0.024 RESID 90 (I): H 7.718 7.718 7.600 0.118 RESID 91 (D): HA 3.720 3.720 4.442 -0.722 RESID 91 (D): CA 57.664 57.664 56.454 1.210 RESID 91 (D): CB 40.532 40.532 40.011 0.521 RESID 92 (K): N 119.253 119.253 117.704 1.549 RESID 92 (K): CA 58.897 58.897 55.327 3.571 RESID 92 (K): CB 31.988 31.988 31.366 0.622 RESID 92 (K): H 7.869 7.869 7.486 0.383 RESID 93 (K): HA 4.531 4.531 3.899 0.632 RESID 93 (K): CA 55.258 55.258 59.855 -4.597 RESID 93 (K): CB 32.169 32.169 32.094 0.075 RESID 94 (E): N 116.729 116.729 119.038 -2.309 RESID 94 (E): HA 4.133 4.133 4.096 0.037 RESID 94 (E): CA 59.319 59.319 58.461 0.859 RESID 94 (E): CB 27.375 27.375 28.814 -1.439 RESID 94 (E): H 8.393 8.393 8.346 0.047 RESID 95 (V): N 121.696 121.696 116.795 4.901 RESID 95 (V): HA 4.482 4.482 3.800 0.682 RESID 95 (V): CA 66.721 66.721 64.353 2.368 RESID 95 (V): CB 33.894 33.894 32.292 1.602 RESID 95 (V): H 7.923 7.923 7.861 0.062 RESID 97 (P): HA 4.358 4.358 4.278 0.080 RESID 97 (P): CA 62.607 62.607 63.888 -1.281 RESID 97 (P): CB 31.874 31.874 31.555 0.319 RESID 98 (Q): N 117.731 117.731 119.932 -2.201 RESID 98 (Q): HA 3.925 3.925 3.984 -0.059 RESID 98 (Q): CA 58.608 58.608 58.710 -0.102 RESID 98 (Q): CB 28.521 28.521 27.557 0.964 RESID 98 (Q): H 8.359 8.359 8.587 -0.228 RESID 99 (V): N 121.326 121.326 118.919 2.407 RESID 99 (V): HA 3.420 3.420 3.737 -0.317 RESID 99 (V): CA 66.404 66.404 66.212 0.192 RESID 99 (V): CB 31.619 31.619 31.523 0.095 RESID 99 (V): H 7.901 7.901 7.419 0.482 RESID 100 (M): N 120.447 120.447 114.961 5.486 RESID 100 (M): HA 3.812 3.812 4.438 -0.626 RESID 100 (M): CA 59.297 59.297 56.157 3.140 RESID 100 (M): CB 32.099 32.099 32.367 -0.268 RESID 100 (M): H 7.509 7.509 8.154 -0.645 RESID 101 (A): N 119.458 119.458 121.385 -1.927 RESID 101 (A): HA 4.210 4.210 4.216 -0.006 RESID 101 (A): CA 54.752 54.752 54.406 0.346 RESID 101 (A): CB 17.521 17.521 18.802 -1.281 RESID 101 (A): H 7.889 7.889 7.549 0.340 RESID 102 (A): N 119.627 119.627 121.308 -1.681 RESID 102 (A): HA 3.993 3.993 4.009 -0.016 RESID 102 (A): CA 54.888 54.888 54.687 0.201 RESID 102 (A): CB 17.344 17.344 18.030 -0.686 RESID 102 (A): H 7.563 7.563 8.406 -0.843 RESID 103 (V): N 122.690 122.690 118.703 3.987 RESID 103 (V): HA 4.073 4.073 3.845 0.228 RESID 103 (V): CA 61.685 61.685 65.523 -3.838 RESID 103 (V): CB 33.222 33.222 31.068 2.154 RESID 103 (V): H 8.828 8.828 7.896 0.932 RESID 104 (A): N 128.041 128.041 120.212 7.829 RESID 104 (A): HA 4.269 4.269 4.176 0.093 RESID 104 (A): CA 52.141 52.141 53.682 -1.541 RESID 104 (A): CB 18.940 18.940 18.020 0.920 RESID 104 (A): H 8.367 8.367 7.642 0.725 RESID 105 (Q): N 120.265 120.265 115.586 4.679 RESID 105 (Q): CA 56.931 56.931 56.515 0.416 RESID 105 (Q): CB 29.020 29.020 31.112 -2.092 RESID 105 (Q): H 8.356 8.356 7.911 0.445 RESID 106 (T): HA 4.320 4.320 3.841 0.479 RESID 106 (T): CA 61.346 61.346 64.418 -3.072 RESID 106 (T): CB 69.293 69.293 69.099 0.194 RESID 107 (E): N 122.706 122.706 118.362 4.344 RESID 107 (E): HA 4.182 4.182 4.543 -0.361 RESID 107 (E): CA 56.576 56.576 56.770 -0.194 RESID 107 (E): CB 29.936 29.936 32.676 -2.740 RESID 107 (E): H 8.404 8.404 7.663 0.741 RESID 108 (E): N 122.034 122.034 117.367 4.667 RESID 108 (E): HA 4.161 4.161 4.008 0.153 RESID 108 (E): CA 56.649 56.649 57.420 -0.771 RESID 108 (E): CB 29.676 29.676 29.531 0.145 RESID 108 (E): H 7.341 7.341 7.807 -0.466 RESID 109 (I): N 122.151 122.151 113.322 8.829 RESID 109 (I): HA 4.047 4.047 4.302 -0.255 RESID 109 (I): CA 61.565 61.565 62.453 -0.888 RESID 109 (I): CB 38.104 38.104 38.164 -0.060 RESID 109 (I): H 8.058 8.058 8.253 -0.195 RESID 110 (L): N 122.427 122.427 122.902 -0.475 RESID 110 (L): HA 4.276 4.276 4.110 0.166 RESID 110 (L): CA 55.151 55.151 57.025 -1.874 RESID 110 (L): CB 32.255 32.255 40.978 -8.723 RESID 110 (L): H 8.194 8.194 8.074 0.120 RESID 111 (K): HA 4.247 4.247 4.168 0.079 RESID 111 (K): CA 56.137 56.137 58.246 -2.109 RESID 111 (K): CB 32.569 32.569 32.213 0.356 RESID 112 (S): N 116.453 116.453 112.852 3.601 RESID 112 (S): HA 4.175 4.175 4.188 -0.013 RESID 112 (S): CA 58.311 58.311 59.784 -1.473 RESID 112 (S): CB 63.441 63.441 62.505 0.936 RESID 112 (S): H 8.204 8.204 8.035 0.169 RESID 113 (N): N 119.747 119.747 114.334 5.413 RESID 113 (N): HA 4.644 4.644 4.766 -0.122 RESID 113 (N): CA 53.645 53.645 51.780 1.865 RESID 113 (N): CB 38.646 38.646 39.889 -1.243 RESID 113 (N): H 7.944 7.944 7.720 0.224 RESID 114 (S): N 115.433 115.433 114.154 1.279 RESID 114 (S): HA 4.336 4.336 4.270 0.066 RESID 114 (S): CA 58.711 58.711 60.230 -1.519 RESID 114 (S): CB 63.308 63.308 63.511 -0.203 RESID 114 (S): H 7.962 7.962 8.446 -0.484 RESID 115 (Q): N 121.682 121.682 121.010 0.672 RESID 115 (Q): HA 4.274 4.274 4.345 -0.071 RESID 115 (Q): CA 56.193 56.193 57.301 -1.108 RESID 115 (Q): CB 28.807 28.807 30.129 -1.322 RESID 115 (Q): H 8.207 8.207 8.573 -0.366 RESID 116 (T): N 114.715 114.715 104.875 9.840 RESID 116 (T): HA 4.225 4.225 4.774 -0.549 RESID 116 (T): CA 62.109 62.109 59.035 3.074 RESID 116 (T): CB 69.336 69.336 72.275 -2.938 RESID 116 (T): H 8.062 8.062 7.547 0.515 RESID 117 (D): N 122.602 122.602 119.277 3.325 RESID 117 (D): HA 4.568 4.568 4.436 0.132 RESID 117 (D): CA 54.204 54.204 56.039 -1.835 RESID 117 (D): CB 40.665 40.665 40.365 0.300 RESID 117 (D): H 8.065 8.065 8.812 -0.747 RESID 118 (L): N 122.140 122.140 121.867 0.273 RESID 118 (L): HA 4.155 4.155 4.127 0.028 RESID 118 (L): CA 55.423 55.423 53.871 1.552 RESID 118 (L): CB 41.873 41.873 39.546 2.327 RESID 118 (L): H 8.085 8.085 7.361 0.724 RESID 119 (E): N 119.672 119.672 122.490 -2.818 RESID 119 (E): HA 4.068 4.068 4.152 -0.084 RESID 119 (E): CA 56.565 56.565 56.191 0.374 RESID 119 (E): CB 29.572 29.572 27.746 1.826 RESID 119 (E): H 8.143 8.143 8.393 -0.250 RESID 120 (H): N 118.301 118.301 118.618 -0.317 RESID 120 (H): CA 55.883 55.883 58.813 -2.930 RESID 120 (H): CB 29.270 29.270 29.741 -0.471 RESID 120 (H): H 8.107 8.107 8.050 0.057 RESID 121 (H): HA 4.008 4.008 4.822 -0.814 RESID 121 (H): CA 55.166 55.166 55.566 -0.399 RESID 121 (H): CB 28.759 28.759 30.595 -1.836 RESID 122 (H): N 122.407 122.407 117.855 4.552 RESID 122 (H): HA 4.218 4.218 4.793 -0.575 RESID 122 (H): CA 56.081 56.081 54.711 1.370 RESID 122 (H): CB 29.371 29.371 33.839 -4.468 RESID 122 (H): H 8.489 8.489 7.627 0.862 RESID 123 (H): N 122.868 122.868 118.372 4.496 RESID 123 (H): HA 4.387 4.387 4.199 0.188 RESID 123 (H): CA 56.310 56.310 57.135 -0.825 RESID 123 (H): CB 29.502 29.502 29.511 -0.009 RESID 123 (H): H 8.596 8.596 8.098 0.498 RESID 124 (H): N 123.734 123.734 120.915 2.819 RESID 124 (H): HA 4.557 4.557 4.742 -0.185 RESID 124 (H): CA 55.385 55.385 54.372 1.013 RESID 124 (H): CB 29.358 29.358 29.333 0.025 RESID 124 (H): H 8.255 8.255 8.123 0.132 N HA C CA CB H RESID 4 (E): -0.358 0.542 ----- -0.226 -0.111 -1.390 RESID 5 (L): -7.193 -0.398 ----- -0.432 -1.230 0.484 RESID 6 (S): -2.996 -0.041 ----- -1.407 0.741 0.214 RESID 7 (Q): -4.888 -0.262 ----- -0.009 0.180 0.830 RESID 8 (H): ----- -0.571 ----- -0.308 -0.971 ----- RESID 9 (E): 1.225 -0.267 ----- 1.142 -0.300 -0.696 RESID 10 (R): -1.248 0.037 ----- -1.423 -1.270 1.054 RESID 11 (Y): 2.593 -0.171 ----- -0.426 -0.709 -1.285 RESID 12 (V): -0.750 -0.572 ----- 0.475 -0.679 0.379 RESID 13 (E): -0.119 0.100 ----- 0.293 -0.089 0.556 RESID 14 (Q): -0.633 -0.314 ----- 1.418 1.750 -0.533 RESID 15 (L): 2.037 -0.028 ----- 1.064 -0.227 -0.151 RESID 16 (K): ----- -0.139 ----- -0.168 -0.150 ----- RESID 17 (Q): -0.647 -0.115 ----- -0.511 -0.597 -0.376 RESID 18 (A): -2.705 -0.334 ----- 0.033 -1.164 0.232 RESID 19 (L): -1.188 -0.264 ----- 0.502 -1.173 -0.143 RESID 20 (K): -3.423 -0.143 ----- -0.177 -2.028 0.052 RESID 21 (T): 4.673 -0.102 ----- 0.114 0.455 -0.721 RESID 22 (R): -0.965 -0.112 ----- -1.742 -1.595 -0.503 RESID 23 (G): 0.999 ----- ----- 0.426 ----- 0.172 RESID 24 (V): -5.795 0.190 ----- -1.388 3.242 -0.197 RESID 25 (K): 8.610 0.406 ----- -1.691 0.111 0.457 RESID 26 (V): 0.180 -0.214 ----- -0.697 0.608 -1.202 RESID 27 (K): -0.390 -0.069 ----- 0.403 -2.292 0.704 RESID 28 (Y): ----- -0.508 ----- -2.234 1.899 ----- RESID 29 (A): -7.840 -0.562 ----- -0.495 -1.194 -0.530 RESID 30 (D): -1.275 -0.091 ----- 0.215 0.021 -1.857 RESID 31 (L): 3.868 -0.767 ----- 0.113 -1.540 -0.237 RESID 32 (L): 4.032 -0.648 ----- 0.601 -1.417 0.784 RESID 33 (K): -2.225 -0.102 ----- -0.330 -0.158 -0.405 RESID 34 (F): -3.680 ----- ----- -5.314 2.061 -0.884 RESID 35 (F): ----- -0.321 ----- -0.498 -2.274 ----- RESID 36 (D): 0.194 -0.357 ----- -0.798 -1.512 -0.431 RESID 37 (F): 1.244 -0.147 ----- -1.233 0.814 -0.715 RESID 38 (V): -0.837 -0.491 ----- 0.953 -0.280 0.263 RESID 39 (K): ----- -0.456 ----- -0.135 -0.179 ----- RESID 40 (D): ----- -0.066 ----- 0.749 -0.968 ----- RESID 41 (I): 7.907 -0.286 ----- -0.793 -0.789 0.888 RESID 42 (C): 0.898 ----- ----- 0.742 -0.120 -0.412 RESID 43 (P): ----- 0.202 ----- 0.590 -0.448 ----- RESID 44 (W): -2.703 -0.032 ----- -2.120 -1.297 -1.028 RESID 45 (F): 7.198 -1.017 ----- 8.451 -3.230 -0.199 RESID 46 (P): ----- -0.276 ----- -0.332 -1.312 ----- RESID 47 (Q): -2.920 -0.173 ----- 0.096 1.086 -2.209 RESID 48 (E): -0.862 -0.226 ----- 1.658 -1.435 -0.768 RESID 49 (G): -2.648 ----- ----- 1.266 ----- -0.492 RESID 50 (T): 0.879 -0.048 ----- 0.888 -0.160 0.309 RESID 51 (I): ----- 0.131 ----- -2.165 -3.187 ----- RESID 52 (D): -6.172 -0.169 ----- -1.150 -2.026 -0.927 RESID 53 (I): -0.263 -0.269 ----- -0.286 -2.367 0.104 RESID 54 (K): 1.687 -0.159 ----- 0.607 0.020 -0.088 RESID 55 (R): 1.074 0.107 ----- 0.475 -0.304 0.460 RESID 56 (W): -0.838 0.159 ----- -1.490 0.811 0.869 RESID 57 (R): 2.615 0.677 ----- 0.229 -0.385 0.751 RESID 58 (R): 0.923 ----- ----- 0.443 -0.432 -0.130 RESID 59 (V): ----- 0.055 ----- 0.289 -0.151 0.275 RESID 60 (G): -0.201 ----- ----- -0.804 ----- -0.598 RESID 61 (D): -0.501 -0.247 ----- -0.427 -1.280 -0.028 RESID 62 (C): 2.297 0.245 ----- -0.825 -0.263 0.165 RESID 63 (F): 1.445 -0.026 ----- -2.938 -1.024 0.964 RESID 64 (Q): -1.793 0.193 ----- 0.166 -0.034 -0.222 RESID 65 (D): -2.036 0.127 ----- 0.009 -1.209 -0.083 RESID 66 (Y): 1.720 0.580 ----- -0.852 -0.088 -0.528 RESID 67 (Y): 4.663 -0.242 ----- 0.200 0.320 0.819 RESID 68 (N): 1.213 -0.068 ----- -0.478 0.071 0.215 RESID 69 (T): -1.289 -0.206 ----- 0.023 1.124 -0.260 RESID 70 (F): -0.166 0.161 ----- 0.294 2.617 1.344 RESID 71 (G): 1.140 ----- ----- 0.254 ----- 0.457 RESID 72 (P): ----- 0.330 ----- 1.059 0.374 ----- RESID 73 (E): -9.005 -0.146 ----- 0.073 -0.687 0.075 RESID 74 (K): -1.896 -0.004 ----- 0.385 3.198 -0.666 RESID 75 (V): -6.037 0.104 ----- 0.759 -0.334 0.013 RESID 76 (P): ----- 0.001 ----- -1.022 -0.818 ----- RESID 77 (V): -0.858 -0.373 ----- 1.590 -0.393 -0.368 RESID 78 (I): ----- -0.030 ----- -2.983 0.175 0.358 RESID 79 (A): 0.115 -0.093 ----- 0.238 -0.570 -0.127 RESID 80 (F): -1.550 -0.141 ----- 1.296 -1.645 -0.917 RESID 81 (S): 1.456 -0.189 ----- -1.142 0.190 0.543 RESID 82 (Y): -1.421 0.069 ----- -4.642 -0.951 0.704 RESID 83 (W): -1.121 ----- ----- -4.873 -0.992 -0.771 RESID 84 (N): ----- -0.088 ----- 0.261 1.048 ----- RESID 85 (L): ----- 0.011 ----- 1.214 -0.162 ----- RESID 86 (I): -3.162 0.052 ----- -2.255 -1.427 0.333 RESID 87 (K): ----- -0.436 ----- 1.110 -0.390 ----- RESID 88 (E): -1.298 -0.432 ----- 0.574 0.057 0.093 RESID 89 (L): -2.714 -0.282 ----- 1.379 -0.703 -0.222 RESID 90 (I): -5.138 -0.213 ----- 0.700 -0.024 0.118 RESID 91 (D): ----- -0.722 ----- 1.210 0.521 ----- RESID 92 (K): 1.549 ----- ----- 3.571 0.622 0.383 RESID 93 (K): ----- 0.632 ----- -4.597 0.075 ----- RESID 94 (E): -2.309 0.037 ----- 0.859 -1.439 0.047 RESID 95 (V): 4.901 0.682 ----- 2.368 1.602 0.062 RESID 97 (P): ----- 0.080 ----- -1.281 0.319 ----- RESID 98 (Q): -2.201 -0.059 ----- -0.102 0.964 -0.228 RESID 99 (V): 2.407 -0.317 ----- 0.192 0.095 0.482 RESID 100 (M): 5.486 -0.626 ----- 3.140 -0.268 -0.645 RESID 101 (A): -1.927 -0.006 ----- 0.346 -1.281 0.340 RESID 102 (A): -1.681 -0.016 ----- 0.201 -0.686 -0.843 RESID 103 (V): 3.987 0.228 ----- -3.838 2.154 0.932 RESID 104 (A): 7.829 0.093 ----- -1.541 0.920 0.725 RESID 105 (Q): 4.679 ----- ----- 0.416 -2.092 0.445 RESID 106 (T): ----- 0.479 ----- -3.072 0.194 ----- RESID 107 (E): 4.344 -0.361 ----- -0.194 -2.740 0.741 RESID 108 (E): 4.667 0.153 ----- -0.771 0.145 -0.466 RESID 109 (I): 8.829 -0.255 ----- -0.888 -0.060 -0.195 RESID 110 (L): -0.475 0.166 ----- -1.874 -8.723 0.120 RESID 111 (K): ----- 0.079 ----- -2.109 0.356 ----- RESID 112 (S): 3.601 -0.013 ----- -1.473 0.936 0.169 RESID 113 (N): 5.413 -0.122 ----- 1.865 -1.243 0.224 RESID 114 (S): 1.279 0.066 ----- -1.519 -0.203 -0.484 RESID 115 (Q): 0.672 -0.071 ----- -1.108 -1.322 -0.366 RESID 116 (T): 9.840 -0.549 ----- 3.074 -2.938 0.515 RESID 117 (D): 3.325 0.132 ----- -1.835 0.300 -0.747 RESID 118 (L): 0.273 0.028 ----- 1.552 2.327 0.724 RESID 119 (E): -2.818 -0.084 ----- 0.374 1.826 -0.250 RESID 120 (H): -0.317 ----- ----- -2.930 -0.471 0.057 RESID 121 (H): ----- -0.814 ----- -0.399 -1.836 ----- RESID 122 (H): 4.552 -0.575 ----- 1.370 -4.468 0.862 RESID 123 (H): 4.496 0.188 ----- -0.825 -0.009 0.498 RESID 124 (H): 2.819 -0.185 ----- 1.013 0.025 0.132 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 99 Average Difference: -0.366 +/- 3.604 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 114 Average Difference: 0.107 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.732 ppm Count: 121 Average Difference: 0.201 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 117 Average Difference: 0.416 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 101 Average Difference: 0.032 +/- 0.645 ppm