For BMRB entry 19169: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 116.952 -2.011 RESID 5 (T): HA 4.198 4.198 4.652 -0.454 RESID 5 (T): C 174.003 174.003 172.773 1.230 RESID 5 (T): CA 61.656 61.656 61.826 -0.170 RESID 5 (T): CB 69.504 69.504 69.902 -0.398 RESID 6 (Y): N 122.062 122.062 123.579 -1.517 RESID 6 (Y): HA 4.728 4.728 5.236 -0.508 RESID 6 (Y): C 175.518 175.518 176.247 -0.729 RESID 6 (Y): CA 57.113 57.113 57.883 -0.770 RESID 6 (Y): CB 39.272 39.272 39.667 -0.395 RESID 7 (A): N 124.450 124.450 119.221 5.229 RESID 7 (A): HA 4.423 4.423 4.602 -0.179 RESID 7 (A): C 176.982 176.982 176.411 0.571 RESID 7 (A): CA 52.262 52.262 51.493 0.769 RESID 7 (A): CB 19.732 19.732 19.639 0.093 RESID 8 (Q): HA 4.696 4.696 3.950 0.746 RESID 8 (Q): C 175.508 175.508 174.546 0.962 RESID 8 (Q): CA 54.588 54.588 56.746 -2.159 RESID 8 (Q): CB 29.593 29.593 27.084 2.509 RESID 9 (L): N 122.487 122.487 119.712 2.775 RESID 9 (L): HA 4.474 4.474 4.768 -0.294 RESID 9 (L): C 174.640 174.640 175.178 -0.538 RESID 9 (L): CA 53.028 53.028 51.914 1.114 RESID 9 (L): CB 42.414 42.414 42.500 -0.086 RESID 10 (P): HA 4.472 4.472 4.358 0.114 RESID 10 (P): C 174.783 174.783 175.810 -1.027 RESID 10 (P): CA 62.210 62.210 62.642 -0.432 RESID 10 (P): CB 32.821 32.821 32.300 0.521 RESID 11 (A): N 124.416 124.416 123.573 0.843 RESID 11 (A): HA 4.224 4.224 4.224 -0.000 RESID 11 (A): C 174.909 174.909 176.847 -1.938 RESID 11 (A): CA 52.203 52.203 52.364 -0.161 RESID 11 (A): CB 18.839 18.839 17.879 0.960 RESID 12 (V): N 125.077 125.077 123.830 1.247 RESID 12 (V): HA 4.223 4.223 4.343 -0.120 RESID 12 (V): C 174.158 174.158 174.709 -0.551 RESID 12 (V): CA 60.890 60.890 61.208 -0.318 RESID 12 (V): CB 35.093 35.093 36.215 -1.122 RESID 13 (S): N 121.215 121.215 122.274 -1.059 RESID 13 (S): HA 5.237 5.237 4.651 0.586 RESID 13 (S): C 173.359 173.359 173.803 -0.444 RESID 13 (S): CA 57.182 57.182 57.958 -0.776 RESID 13 (S): CB 63.568 63.568 63.422 0.146 RESID 14 (L): N 125.354 125.354 125.442 -0.088 RESID 14 (L): HA 4.894 4.894 4.649 0.245 RESID 14 (L): C 175.011 175.011 175.264 -0.253 RESID 14 (L): CA 53.484 53.484 53.791 -0.307 RESID 14 (L): CB 44.239 44.239 46.873 -2.634 RESID 15 (K): N 118.560 118.560 119.914 -1.354 RESID 15 (K): HA 5.383 5.383 5.035 0.348 RESID 15 (K): C 176.965 176.965 175.480 1.485 RESID 15 (K): CA 54.561 54.561 53.883 0.678 RESID 15 (K): CB 35.204 35.204 34.888 0.316 RESID 16 (N): N 116.960 116.960 124.432 -7.472 RESID 16 (N): HA 5.680 5.680 5.121 0.559 RESID 16 (N): C 179.104 179.104 177.398 1.706 RESID 16 (N): CA 50.405 50.405 51.413 -1.008 RESID 16 (N): CB 40.083 40.083 40.178 -0.095 RESID 17 (I): N 111.601 111.601 115.342 -3.741 RESID 17 (I): HA 4.190 4.190 3.924 0.266 RESID 17 (I): C 176.273 176.273 177.114 -0.841 RESID 17 (I): CA 64.251 64.251 64.435 -0.184 RESID 17 (I): CB 38.499 38.499 37.441 1.058 RESID 18 (E): N 118.992 118.992 120.785 -1.793 RESID 18 (E): HA 4.503 4.503 4.168 0.335 RESID 18 (E): C 176.758 176.758 177.111 -0.353 RESID 18 (E): CA 55.977 55.977 56.421 -0.444 RESID 18 (E): CB 29.435 29.435 29.609 -0.174 RESID 19 (G): N 107.086 107.086 107.892 -0.806 RESID 19 (G): C 174.212 174.212 173.496 0.716 RESID 19 (G): CA 45.220 45.220 45.227 -0.007 RESID 20 (K): N 122.194 122.194 120.596 1.598 RESID 20 (K): HA 4.441 4.441 4.628 -0.187 RESID 20 (K): C 176.018 176.018 175.500 0.518 RESID 20 (K): CA 54.990 54.990 54.579 0.411 RESID 20 (K): CB 33.152 33.152 34.619 -1.467 RESID 21 (T): N 119.472 119.472 122.107 -2.635 RESID 21 (T): HA 4.480 4.480 4.668 -0.188 RESID 21 (T): C 173.994 173.994 174.261 -0.267 RESID 21 (T): CA 63.904 63.904 63.565 0.339 RESID 21 (T): CB 69.032 69.032 68.608 0.424 RESID 22 (V): N 129.625 129.625 125.213 4.412 RESID 22 (V): HA 4.157 4.157 4.559 -0.402 RESID 22 (V): C 173.673 173.673 174.429 -0.756 RESID 22 (V): CA 61.070 61.070 59.730 1.340 RESID 22 (V): CB 35.139 35.139 33.761 1.378 RESID 23 (Q): N 123.684 123.684 126.261 -2.577 RESID 23 (Q): HA 5.055 5.055 4.973 0.082 RESID 23 (Q): C 179.045 179.045 177.682 1.363 RESID 23 (Q): CA 53.588 53.588 55.221 -1.633 RESID 23 (Q): CB 29.296 29.296 29.901 -0.605 RESID 24 (T): N 117.201 117.201 118.424 -1.223 RESID 24 (T): HA 3.470 3.470 3.973 -0.503 RESID 24 (T): C 174.482 174.482 176.794 -2.312 RESID 24 (T): CA 65.770 65.770 65.976 -0.206 RESID 24 (T): CB 68.375 68.375 68.849 -0.474 RESID 25 (N): N 113.441 113.441 120.394 -6.953 RESID 25 (N): HA 4.501 4.501 4.622 -0.121 RESID 25 (N): C 174.968 174.968 176.111 -1.143 RESID 25 (N): CA 54.142 54.142 55.156 -1.014 RESID 25 (N): CB 35.940 35.940 38.321 -2.381 RESID 26 (K): N 118.724 118.724 116.354 2.370 RESID 26 (K): HA 4.321 4.321 4.329 -0.008 RESID 26 (K): C 176.470 176.470 176.433 0.037 RESID 26 (K): CA 54.116 54.116 55.080 -0.964 RESID 26 (K): CB 31.801 31.801 31.999 -0.198 RESID 27 (L): N 122.384 122.384 124.182 -1.798 RESID 27 (L): HA 4.315 4.315 4.296 0.019 RESID 27 (L): C 175.735 175.735 175.569 0.166 RESID 27 (L): CA 55.190 55.190 55.639 -0.449 RESID 27 (L): CB 42.438 42.438 42.664 -0.226 RESID 28 (E): N 118.714 118.714 125.634 -6.920 RESID 28 (E): HA 4.654 4.654 4.867 -0.213 RESID 28 (E): C 175.004 175.004 175.578 -0.574 RESID 28 (E): CA 55.033 55.033 55.372 -0.339 RESID 28 (E): CB 32.471 32.471 33.000 -0.529 RESID 29 (N): N 118.958 118.958 122.509 -3.551 RESID 29 (N): HA 5.039 5.039 4.600 0.439 RESID 29 (N): C 175.106 175.106 174.893 0.213 RESID 29 (N): CA 52.172 52.172 54.611 -2.439 RESID 29 (N): CB 39.065 39.065 39.797 -0.732 RESID 30 (A): N 122.943 122.943 120.386 2.557 RESID 30 (A): HA 4.118 4.118 4.460 -0.342 RESID 30 (A): C 177.089 177.089 176.492 0.597 RESID 30 (A): CA 53.000 53.000 52.254 0.746 RESID 30 (A): CB 17.193 17.193 19.256 -2.063 RESID 31 (G): N 104.221 104.221 105.822 -1.601 RESID 31 (G): C 174.353 174.353 174.010 0.343 RESID 31 (G): CA 45.678 45.678 45.316 0.362 RESID 32 (K): N 121.270 121.270 120.832 0.438 RESID 32 (K): HA 4.887 4.887 4.800 0.087 RESID 32 (K): C 174.197 174.197 174.699 -0.502 RESID 32 (K): CA 53.231 53.231 52.666 0.565 RESID 32 (K): CB 30.987 30.987 32.819 -1.832 RESID 33 (P): HA 4.676 4.676 4.509 0.167 RESID 33 (P): C 174.627 174.627 176.150 -1.523 RESID 33 (P): CA 63.060 63.060 63.182 -0.122 RESID 33 (P): CB 32.887 32.887 32.325 0.562 RESID 34 (M): N 116.539 116.539 118.266 -1.727 RESID 34 (M): HA 5.257 5.257 5.281 -0.024 RESID 34 (M): C 174.180 174.180 174.986 -0.806 RESID 34 (M): CA 54.260 54.260 54.920 -0.660 RESID 34 (M): CB 38.346 38.346 38.232 0.114 RESID 35 (I): N 121.194 121.194 121.430 -0.236 RESID 35 (I): HA 4.940 4.940 5.079 -0.139 RESID 35 (I): C 174.248 174.248 174.924 -0.676 RESID 35 (I): CA 59.828 59.828 60.298 -0.470 RESID 35 (I): CB 41.280 41.280 40.567 0.713 RESID 36 (I): N 127.373 127.373 129.217 -1.844 RESID 36 (I): HA 5.200 5.200 4.755 0.445 RESID 36 (I): C 175.165 175.165 175.608 -0.443 RESID 36 (I): CA 59.667 59.667 60.448 -0.781 RESID 36 (I): CB 40.323 40.323 39.062 1.261 RESID 37 (S): N 121.610 121.610 123.286 -1.676 RESID 37 (S): HA 5.641 5.641 5.347 0.294 RESID 37 (S): C 174.154 174.154 173.874 0.280 RESID 37 (S): CA 56.105 56.105 57.703 -1.598 RESID 37 (S): CB 65.770 65.770 64.281 1.489 RESID 38 (F): N 127.399 127.399 125.921 1.478 RESID 38 (F): HA 5.611 5.611 5.183 0.428 RESID 38 (F): C 176.193 176.193 175.507 0.686 RESID 38 (F): CA 57.822 57.822 57.688 0.134 RESID 38 (F): CB 41.772 41.772 39.580 2.192 RESID 39 (F): N 121.140 121.140 120.922 0.218 RESID 39 (F): HA 5.665 5.665 5.156 0.509 RESID 39 (F): C 170.599 170.599 173.059 -2.460 RESID 39 (F): CA 55.882 55.882 55.438 0.444 RESID 39 (F): CB 44.802 44.802 41.787 3.015 RESID 40 (A): N 118.751 118.751 121.587 -2.836 RESID 40 (A): HA 4.700 4.700 4.638 0.062 RESID 40 (A): C 178.955 178.955 177.897 1.058 RESID 40 (A): CA 50.903 50.903 51.374 -0.471 RESID 40 (A): CB 23.212 23.212 20.189 3.023 RESID 41 (T): N 114.549 114.549 109.669 4.880 RESID 41 (T): HA 3.962 3.962 4.249 -0.287 RESID 41 (T): C 174.103 174.103 174.497 -0.394 RESID 41 (T): CA 65.436 65.436 62.887 2.549 RESID 41 (T): CB 69.548 69.548 69.027 0.521 RESID 42 (N): N 114.680 114.680 119.791 -5.111 RESID 42 (N): HA 4.836 4.836 4.950 -0.114 RESID 42 (N): C 174.368 174.368 173.342 1.026 RESID 42 (N): CA 51.669 51.669 53.662 -1.993 RESID 42 (N): CB 37.433 37.433 39.193 -1.760 RESID 43 (C): N 120.986 120.986 119.946 1.040 RESID 43 (C): HA 4.911 4.911 4.771 0.140 RESID 43 (C): C 174.842 174.842 173.683 1.159 RESID 43 (C): CA 57.422 57.422 58.054 -0.632 RESID 43 (C): CB 27.235 27.235 31.305 -4.070 RESID 44 (K): N 128.940 128.940 121.995 6.945 RESID 44 (K): HA 4.157 4.157 4.709 -0.552 RESID 44 (K): C 176.206 176.206 175.824 0.382 RESID 44 (K): CA 62.084 62.084 57.074 5.011 RESID 44 (K): CB 29.683 29.683 32.145 -2.462 RESID 45 (P): HA 4.393 4.393 4.450 -0.057 RESID 45 (P): C 178.595 178.595 177.017 1.578 RESID 45 (P): CA 66.743 66.743 64.876 1.867 RESID 45 (P): CB 31.915 31.915 31.178 0.737 RESID 46 (C): N 110.156 110.156 115.162 -5.006 RESID 46 (C): HA 4.141 4.141 4.305 -0.164 RESID 46 (C): C 176.624 176.624 175.780 0.844 RESID 46 (C): CA 62.413 62.413 60.056 2.357 RESID 46 (C): CB 28.616 28.616 27.821 0.795 RESID 47 (L): N 119.607 119.607 122.565 -2.958 RESID 47 (L): HA 4.037 4.037 4.668 -0.631 RESID 47 (L): C 179.949 179.949 176.533 3.416 RESID 47 (L): CA 57.560 57.560 54.001 3.559 RESID 47 (L): CB 40.141 40.141 39.491 0.650 RESID 48 (R): N 120.141 120.141 123.468 -3.327 RESID 48 (R): HA 4.060 4.060 4.066 -0.006 RESID 48 (R): C 178.718 178.718 177.811 0.907 RESID 48 (R): CA 59.030 59.030 59.432 -0.402 RESID 48 (R): CB 29.563 29.563 30.070 -0.507 RESID 49 (E): N 120.590 120.590 119.484 1.106 RESID 49 (E): HA 3.322 3.322 4.167 -0.845 RESID 49 (E): C 177.497 177.497 178.717 -1.220 RESID 49 (E): CA 59.449 59.449 59.263 0.186 RESID 49 (E): CB 26.739 26.739 28.004 -1.265 RESID 50 (L): N 116.601 116.601 122.197 -5.596 RESID 50 (L): HA 3.590 3.590 3.790 -0.200 RESID 50 (L): C 179.717 179.717 178.481 1.236 RESID 50 (L): CA 57.860 57.860 58.028 -0.168 RESID 50 (L): CB 41.009 41.009 41.397 -0.388 RESID 51 (K): N 122.801 122.801 119.342 3.459 RESID 51 (K): HA 4.392 4.392 3.919 0.473 RESID 51 (K): C 177.296 177.296 178.633 -1.337 RESID 51 (K): CA 58.552 58.552 59.607 -1.055 RESID 51 (K): CB 32.238 32.238 32.432 -0.194 RESID 52 (A): N 123.142 123.142 121.997 1.145 RESID 52 (A): HA 4.076 4.076 4.096 -0.020 RESID 52 (A): C 181.819 181.819 179.924 1.895 RESID 52 (A): CA 55.114 55.114 54.777 0.337 RESID 52 (A): CB 17.495 17.495 18.513 -1.018 RESID 53 (I): N 115.928 115.928 118.107 -2.179 RESID 53 (I): HA 3.003 3.003 2.995 0.008 RESID 53 (I): C 176.831 176.831 177.220 -0.389 RESID 53 (I): CA 64.313 64.313 64.598 -0.285 RESID 53 (I): CB 38.145 38.145 37.297 0.848 RESID 54 (Q): N 122.246 122.246 117.964 4.282 RESID 54 (Q): HA 3.582 3.582 4.065 -0.483 RESID 54 (Q): C 178.015 178.015 178.734 -0.719 RESID 54 (Q): CA 59.441 59.441 58.507 0.934 RESID 54 (Q): CB 27.434 27.434 28.868 -1.434 RESID 55 (E): N 114.946 114.946 118.866 -3.920 RESID 55 (E): HA 4.064 4.064 4.153 -0.089 RESID 55 (E): C 177.541 177.541 178.167 -0.626 RESID 55 (E): CA 58.736 58.736 58.752 -0.016 RESID 55 (E): CB 29.914 29.914 30.067 -0.152 RESID 56 (V): N 107.956 107.956 111.563 -3.607 RESID 56 (V): HA 4.623 4.623 4.438 0.185 RESID 56 (V): C 175.949 175.949 175.143 0.806 RESID 56 (V): CA 60.472 60.472 60.544 -0.072 RESID 56 (V): CB 33.482 33.482 31.290 2.192 RESID 57 (Y): N 124.202 124.202 123.894 0.308 RESID 57 (Y): HA 3.647 3.647 3.823 -0.176 RESID 57 (Y): C 176.660 176.660 176.192 0.468 RESID 57 (Y): CA 60.783 60.783 63.201 -2.418 RESID 57 (Y): CB 38.649 38.649 38.462 0.187 RESID 58 (A): N 119.802 119.802 121.023 -1.221 RESID 58 (A): HA 4.088 4.088 3.954 0.134 RESID 58 (A): C 180.596 180.596 179.145 1.451 RESID 58 (A): CA 55.189 55.189 55.006 0.183 RESID 58 (A): CB 17.417 17.417 17.874 -0.457 RESID 59 (D): N 118.866 118.866 119.175 -0.309 RESID 59 (D): HA 4.505 4.505 4.464 0.041 RESID 59 (D): C 179.159 179.159 178.543 0.616 RESID 59 (D): CA 57.203 57.203 58.030 -0.827 RESID 59 (D): CB 39.640 39.640 40.810 -1.170 RESID 60 (W): N 121.893 121.893 120.603 1.290 RESID 60 (W): HA 4.473 4.473 4.422 0.051 RESID 60 (W): C 181.140 181.140 178.853 2.287 RESID 60 (W): CA 59.403 59.403 59.240 0.163 RESID 60 (W): CB 29.213 29.213 28.494 0.719 RESID 61 (Q): N 121.783 121.783 117.947 3.836 RESID 61 (Q): HA 3.835 3.835 3.875 -0.040 RESID 61 (Q): C 179.025 179.025 178.953 0.072 RESID 61 (Q): CA 60.916 60.916 58.798 2.118 RESID 61 (Q): CB 29.891 29.891 28.186 1.705 RESID 62 (D): N 121.548 121.548 119.298 2.250 RESID 62 (D): HA 4.355 4.355 4.413 -0.058 RESID 62 (D): C 177.472 177.472 177.374 0.098 RESID 62 (D): CA 57.449 57.449 56.849 0.600 RESID 62 (D): CB 41.009 41.009 40.970 0.039 RESID 63 (E): N 115.417 115.417 118.593 -3.176 RESID 63 (E): HA 4.121 4.121 4.297 -0.176 RESID 63 (E): C 178.265 178.265 178.508 -0.243 RESID 63 (E): CA 58.988 58.988 57.501 1.488 RESID 63 (E): CB 30.924 30.924 29.735 1.190 RESID 64 (T): N 103.005 103.005 111.920 -8.915 RESID 64 (T): HA 4.579 4.579 4.224 0.355 RESID 64 (T): C 175.048 175.048 175.776 -0.728 RESID 64 (T): CA 62.248 62.248 62.384 -0.136 RESID 64 (T): CB 73.620 73.620 69.761 3.859 RESID 65 (G): N 110.471 110.471 110.913 -0.442 RESID 65 (G): C 173.734 173.734 174.653 -0.919 RESID 65 (G): CA 45.675 45.675 45.693 -0.018 RESID 66 (V): N 119.619 119.619 119.267 0.352 RESID 66 (V): HA 4.160 4.160 4.312 -0.152 RESID 66 (V): C 170.844 170.844 175.782 -4.938 RESID 66 (V): CA 60.981 60.981 63.313 -2.332 RESID 66 (V): CB 31.653 31.653 32.780 -1.127 RESID 67 (R): N 120.403 120.403 126.239 -5.836 RESID 67 (R): HA 5.238 5.238 4.820 0.418 RESID 67 (R): C 173.220 173.220 174.705 -1.485 RESID 67 (R): CA 53.925 53.925 53.260 0.665 RESID 67 (R): CB 33.804 33.804 34.033 -0.230 RESID 68 (L): N 126.577 126.577 121.130 5.447 RESID 68 (L): HA 5.459 5.459 5.111 0.348 RESID 68 (L): C 174.636 174.636 175.667 -1.031 RESID 68 (L): CA 54.601 54.601 53.493 1.108 RESID 68 (L): CB 45.216 45.216 43.849 1.367 RESID 69 (I): N 129.905 129.905 122.172 7.733 RESID 69 (I): HA 4.640 4.640 4.736 -0.096 RESID 69 (I): C 173.065 173.065 174.558 -1.493 RESID 69 (I): CA 60.414 60.414 59.839 0.575 RESID 69 (I): CB 40.067 40.067 39.662 0.405 RESID 70 (A): N 133.029 133.029 131.974 1.055 RESID 70 (A): HA 5.036 5.036 4.760 0.276 RESID 70 (A): C 175.375 175.375 175.502 -0.127 RESID 70 (A): CA 49.500 49.500 50.941 -1.441 RESID 70 (A): CB 19.405 19.405 20.113 -0.708 RESID 71 (V): N 123.813 123.813 125.585 -1.772 RESID 71 (V): HA 4.482 4.482 5.102 -0.620 RESID 71 (V): C 174.367 174.367 174.096 0.271 RESID 71 (V): CA 60.779 60.779 58.812 1.967 RESID 71 (V): CB 32.666 32.666 35.868 -3.202 RESID 72 (S): N 122.517 122.517 124.559 -2.042 RESID 72 (S): HA 3.865 3.865 4.486 -0.621 RESID 72 (S): C 176.426 176.426 175.507 0.919 RESID 72 (S): CA 56.172 56.172 57.859 -1.687 RESID 72 (S): CB 62.901 62.901 63.237 -0.336 RESID 73 (I): N 119.576 119.576 118.701 0.875 RESID 73 (I): HA 4.868 4.868 4.353 0.515 RESID 73 (I): C 176.271 176.271 174.719 1.552 RESID 73 (I): CA 60.100 60.100 60.714 -0.614 RESID 73 (I): CB 37.197 37.197 36.755 0.442 RESID 74 (D): N 123.410 123.410 121.431 1.979 RESID 74 (D): HA 4.199 4.199 4.836 -0.637 RESID 74 (D): C 174.491 174.491 174.863 -0.372 RESID 74 (D): CA 55.760 55.760 52.127 3.633 RESID 74 (D): CB 41.437 41.437 44.442 -3.005 RESID 75 (E): N 120.980 120.980 118.514 2.466 RESID 75 (E): HA 4.682 4.682 4.684 -0.002 RESID 75 (E): C 177.980 177.980 178.059 -0.079 RESID 75 (E): CA 55.019 55.019 55.684 -0.665 RESID 75 (E): CB 32.472 32.472 31.596 0.876 RESID 76 (G): N 109.958 109.958 109.349 0.609 RESID 76 (G): C 177.210 177.210 175.662 1.548 RESID 76 (G): CA 46.652 46.652 47.221 -0.569 RESID 77 (Q): N 125.703 125.703 119.021 6.682 RESID 77 (Q): HA 4.196 4.196 4.054 0.142 RESID 77 (Q): C 178.298 178.298 177.751 0.547 RESID 77 (Q): CA 57.869 57.869 58.569 -0.700 RESID 77 (Q): CB 28.126 28.126 27.733 0.393 RESID 78 (N): N 117.664 117.664 118.267 -0.603 RESID 78 (N): HA 4.453 4.453 4.694 -0.241 RESID 78 (N): C 177.115 177.115 176.985 0.130 RESID 78 (N): CA 55.350 55.350 54.838 0.512 RESID 78 (N): CB 37.864 37.864 38.458 -0.594 RESID 79 (A): N 121.741 121.741 123.096 -1.355 RESID 79 (A): HA 3.891 3.891 4.128 -0.237 RESID 79 (A): C 179.621 179.621 179.189 0.432 RESID 79 (A): CA 54.769 54.769 53.960 0.809 RESID 79 (A): CB 18.206 18.206 17.914 0.292 RESID 80 (Q): N 114.342 114.342 118.295 -3.953 RESID 80 (Q): HA 4.210 4.210 4.108 0.102 RESID 80 (Q): C 176.696 176.696 177.173 -0.477 RESID 80 (Q): CA 57.253 57.253 57.794 -0.541 RESID 80 (Q): CB 28.322 28.322 28.097 0.225 RESID 81 (K): N 116.226 116.226 118.020 -1.794 RESID 81 (K): HA 4.180 4.180 4.348 -0.168 RESID 81 (K): C 177.722 177.722 178.079 -0.357 RESID 81 (K): CA 56.848 56.848 57.424 -0.576 RESID 81 (K): CB 33.048 33.048 33.249 -0.201 RESID 82 (V): N 120.163 120.163 120.849 -0.686 RESID 82 (V): HA 3.397 3.397 3.715 -0.318 RESID 82 (V): C 176.247 176.247 177.537 -1.290 RESID 82 (V): CA 67.258 67.258 67.139 0.118 RESID 82 (V): CB 31.085 31.085 31.753 -0.668 RESID 83 (K): N 120.728 120.728 119.502 1.226 RESID 83 (K): HA 4.158 4.158 4.222 -0.064 RESID 83 (K): C 174.594 174.594 175.827 -1.233 RESID 83 (K): CA 61.809 61.809 61.833 -0.024 RESID 83 (K): CB 30.317 30.317 30.432 -0.115 RESID 84 (P): HA 4.350 4.350 4.185 0.165 RESID 84 (P): C 179.998 179.998 178.390 1.608 RESID 84 (P): CA 65.813 65.813 65.635 0.178 RESID 84 (P): CB 30.283 30.283 31.157 -0.874 RESID 85 (L): N 120.765 120.765 118.953 1.812 RESID 85 (L): HA 3.918 3.918 3.781 0.137 RESID 85 (L): C 177.888 177.888 178.312 -0.424 RESID 85 (L): CA 58.005 58.005 57.560 0.445 RESID 85 (L): CB 42.101 42.101 40.908 1.193 RESID 86 (A): N 123.670 123.670 121.391 2.279 RESID 86 (A): HA 2.743 2.743 2.759 -0.016 RESID 86 (A): C 179.728 179.728 178.672 1.056 RESID 86 (A): CA 54.774 54.774 54.884 -0.110 RESID 86 (A): CB 19.072 19.072 18.037 1.035 RESID 87 (D): N 117.639 117.639 118.448 -0.809 RESID 87 (D): HA 4.279 4.279 4.272 0.007 RESID 87 (D): C 180.431 180.431 178.791 1.640 RESID 87 (D): CA 56.586 56.586 57.096 -0.510 RESID 87 (D): CB 39.823 39.823 40.771 -0.948 RESID 88 (G): N 108.238 108.238 107.196 1.042 RESID 88 (G): C 175.216 175.216 176.304 -1.088 RESID 88 (G): CA 46.250 46.250 46.528 -0.278 RESID 89 (N): N 115.573 115.573 119.137 -3.564 RESID 89 (N): HA 4.602 4.602 4.453 0.149 RESID 89 (N): C 175.372 175.372 176.095 -0.723 RESID 89 (N): CA 53.360 53.360 53.564 -0.204 RESID 89 (N): CB 39.822 39.822 38.762 1.060 RESID 90 (G): N 109.618 109.618 106.042 3.576 RESID 90 (G): C 175.095 175.095 173.949 1.146 RESID 90 (G): CA 46.265 46.265 44.625 1.640 RESID 91 (W): N 117.678 117.678 121.610 -3.932 RESID 91 (W): HA 4.209 4.209 4.192 0.017 RESID 91 (W): C 178.091 178.091 175.310 2.781 RESID 91 (W): CA 55.748 55.748 54.064 1.684 RESID 91 (W): CB 30.235 30.235 29.176 1.059 RESID 92 (E): N 120.230 120.230 121.265 -1.035 RESID 92 (E): HA 4.563 4.563 4.242 0.321 RESID 92 (E): C 176.086 176.086 174.891 1.195 RESID 92 (E): CA 54.856 54.856 55.166 -0.310 RESID 92 (E): CB 29.863 29.863 29.786 0.077 RESID 93 (Y): N 118.809 118.809 114.792 4.017 RESID 93 (Y): HA 4.594 4.594 4.689 -0.095 RESID 93 (Y): C 175.068 175.068 174.739 0.329 RESID 93 (Y): CA 53.914 53.914 55.586 -1.671 RESID 93 (Y): CB 38.532 38.532 39.445 -0.913 RESID 94 (E): N 124.019 124.019 121.132 2.887 RESID 94 (E): HA 4.679 4.679 4.553 0.126 RESID 94 (E): C 175.143 175.143 174.846 0.297 RESID 94 (E): CA 56.550 56.550 55.596 0.954 RESID 94 (E): CB 30.023 30.023 31.100 -1.077 RESID 95 (V): N 128.400 128.400 123.009 5.391 RESID 95 (V): HA 5.525 5.525 5.086 0.439 RESID 95 (V): C 175.119 175.119 174.564 0.555 RESID 95 (V): CA 60.741 60.741 60.932 -0.191 RESID 95 (V): CB 32.775 32.775 33.658 -0.883 RESID 96 (L): N 123.598 123.598 125.529 -1.931 RESID 96 (L): HA 4.937 4.937 4.863 0.074 RESID 96 (L): C 175.463 175.463 175.425 0.038 RESID 96 (L): CA 52.474 52.474 53.675 -1.200 RESID 96 (L): CB 44.256 44.256 45.123 -0.867 RESID 97 (L): N 121.684 121.684 123.800 -2.116 RESID 97 (L): HA 4.648 4.648 4.582 0.066 RESID 97 (L): C 175.441 175.441 175.225 0.216 RESID 97 (L): CA 53.821 53.821 53.770 0.051 RESID 97 (L): CB 41.005 41.005 43.680 -2.675 RESID 98 (D): N 129.551 129.551 123.769 5.782 RESID 98 (D): HA 5.379 5.379 4.609 0.770 RESID 98 (D): C 179.146 179.146 176.136 3.010 RESID 98 (D): CA 52.501 52.501 53.927 -1.426 RESID 98 (D): CB 41.467 41.467 42.427 -0.960 RESID 99 (S): N 113.854 113.854 121.482 -7.628 RESID 99 (S): HA 4.478 4.478 4.591 -0.113 RESID 99 (S): C 174.906 174.906 175.136 -0.230 RESID 99 (S): CA 60.337 60.337 58.942 1.395 RESID 99 (S): CB 63.159 63.159 63.716 -0.557 RESID 100 (N): N 117.706 117.706 118.759 -1.053 RESID 100 (N): HA 5.128 5.128 4.829 0.299 RESID 100 (N): C 176.301 176.301 175.674 0.627 RESID 100 (N): CA 52.293 52.293 53.606 -1.313 RESID 100 (N): CB 40.019 40.019 41.356 -1.337 RESID 101 (G): N 109.370 109.370 107.517 1.853 RESID 101 (G): C 173.961 173.961 174.212 -0.251 RESID 101 (G): CA 46.247 46.247 46.098 0.149 RESID 102 (D): N 120.408 120.408 121.012 -0.604 RESID 102 (D): HA 4.358 4.358 4.777 -0.419 RESID 102 (D): C 179.226 179.226 177.251 1.975 RESID 102 (D): CA 57.949 57.949 56.012 1.937 RESID 102 (D): CB 41.956 41.956 41.110 0.846 RESID 103 (F): N 128.310 128.310 121.925 6.385 RESID 103 (F): HA 4.740 4.740 4.214 0.526 RESID 103 (F): C 177.159 177.159 176.282 0.877 RESID 103 (F): CA 58.179 58.179 61.723 -3.544 RESID 103 (F): CB 38.377 38.377 39.490 -1.113 RESID 104 (K): N 124.680 124.680 118.318 6.362 RESID 104 (K): HA 3.236 3.236 3.874 -0.638 RESID 104 (K): C 178.501 178.501 178.560 -0.059 RESID 104 (K): CA 59.627 59.627 59.602 0.025 RESID 104 (K): CB 31.783 31.783 31.713 0.070 RESID 105 (R): N 117.225 117.225 120.180 -2.955 RESID 105 (R): HA 4.161 4.161 4.080 0.081 RESID 105 (R): C 180.709 180.709 177.947 2.762 RESID 105 (R): CA 59.540 59.540 58.300 1.240 RESID 105 (R): CB 30.477 30.477 29.963 0.514 RESID 106 (A): N 123.074 123.074 122.237 0.837 RESID 106 (A): HA 4.147 4.147 4.049 0.098 RESID 106 (A): C 178.968 178.968 179.255 -0.287 RESID 106 (A): CA 54.594 54.594 54.468 0.126 RESID 106 (A): CB 18.287 18.287 18.855 -0.568 RESID 107 (M): N 113.426 113.426 113.409 0.017 RESID 107 (M): HA 4.282 4.282 4.322 -0.040 RESID 107 (M): C 174.904 174.904 175.703 -0.799 RESID 107 (M): CA 53.563 53.563 53.941 -0.378 RESID 107 (M): CB 31.370 31.370 31.741 -0.371 RESID 108 (N): N 117.106 117.106 118.016 -0.910 RESID 108 (N): HA 4.214 4.214 4.364 -0.150 RESID 108 (N): C 174.393 174.393 174.302 0.091 RESID 108 (N): CA 53.938 53.938 53.627 0.311 RESID 108 (N): CB 37.254 37.254 37.971 -0.717 RESID 109 (V): N 119.651 119.651 124.534 -4.883 RESID 109 (V): HA 3.726 3.726 4.098 -0.372 RESID 109 (V): C 175.377 175.377 175.281 0.096 RESID 109 (V): CA 62.727 62.727 60.912 1.815 RESID 109 (V): CB 31.792 31.792 29.767 2.025 RESID 110 (S): N 122.808 122.808 121.609 1.199 RESID 110 (S): HA 4.316 4.316 4.242 0.074 RESID 110 (S): C 173.382 173.382 174.309 -0.927 RESID 110 (S): CA 57.741 57.741 60.885 -3.144 RESID 110 (S): CB 63.635 63.635 63.677 -0.042 RESID 111 (L): N 123.879 123.879 118.831 5.048 RESID 111 (L): HA 4.345 4.345 4.573 -0.228 RESID 111 (L): C 175.207 175.207 174.343 0.864 RESID 111 (L): CA 55.023 55.023 53.909 1.114 RESID 111 (L): CB 43.342 43.342 44.783 -1.441 RESID 112 (I): N 112.832 112.832 120.212 -7.380 RESID 112 (I): HA 4.614 4.614 4.641 -0.027 RESID 112 (I): C 173.913 173.913 174.527 -0.614 RESID 112 (I): CA 57.945 57.945 58.280 -0.335 RESID 112 (I): CB 39.832 39.832 37.978 1.854 RESID 113 (P): HA 4.619 4.619 4.796 -0.177 RESID 113 (P): C 174.724 174.724 175.741 -1.017 RESID 113 (P): CA 62.974 62.974 62.238 0.736 RESID 113 (P): CB 35.464 35.464 32.796 2.668 RESID 114 (A): N 126.123 126.123 124.555 1.568 RESID 114 (A): HA 5.169 5.169 5.034 0.135 RESID 114 (A): C 175.133 175.133 176.192 -1.059 RESID 114 (A): CA 51.816 51.816 50.640 1.176 RESID 114 (A): CB 22.527 22.527 21.897 0.630 RESID 115 (V): N 121.347 121.347 123.673 -2.326 RESID 115 (V): HA 5.587 5.587 5.057 0.530 RESID 115 (V): C 173.506 173.506 174.700 -1.194 RESID 115 (V): CA 60.027 60.027 61.079 -1.052 RESID 115 (V): CB 35.572 35.572 33.968 1.605 RESID 116 (F): N 122.258 122.258 127.661 -5.403 RESID 116 (F): HA 5.625 5.625 5.378 0.247 RESID 116 (F): C 175.842 175.842 174.977 0.865 RESID 116 (F): CA 55.997 55.997 56.525 -0.527 RESID 116 (F): CB 43.024 43.024 41.947 1.077 RESID 117 (I): N 119.538 119.538 124.147 -4.609 RESID 117 (I): HA 5.131 5.131 4.854 0.277 RESID 117 (I): C 174.029 174.029 175.165 -1.136 RESID 117 (I): CA 60.766 60.766 60.635 0.131 RESID 117 (I): CB 40.483 40.483 40.193 0.290 RESID 118 (V): N 128.664 128.664 126.919 1.745 RESID 118 (V): HA 5.015 5.015 4.842 0.173 RESID 118 (V): C 175.865 175.865 175.497 0.368 RESID 118 (V): CA 59.452 59.452 60.953 -1.501 RESID 118 (V): CB 34.291 34.291 33.911 0.380 RESID 119 (D): N 125.150 125.150 127.046 -1.896 RESID 119 (D): HA 4.425 4.425 4.596 -0.171 RESID 119 (D): C 177.927 177.927 177.951 -0.024 RESID 119 (D): CA 52.485 52.485 53.692 -1.207 RESID 119 (D): CB 41.767 41.767 42.968 -1.201 RESID 120 (G): N 105.476 105.476 108.648 -3.172 RESID 120 (G): C 173.647 173.647 175.174 -1.527 RESID 120 (G): CA 46.183 46.183 46.756 -0.573 RESID 121 (N): N 116.298 116.298 118.470 -2.172 RESID 121 (N): HA 4.928 4.928 4.583 0.345 RESID 121 (N): C 175.582 175.582 175.721 -0.139 RESID 121 (N): CA 52.432 52.432 53.517 -1.085 RESID 121 (N): CB 39.681 39.681 39.144 0.537 RESID 122 (G): N 108.324 108.324 108.915 -0.591 RESID 122 (G): C 173.243 173.243 173.236 0.007 RESID 122 (G): CA 45.825 45.825 45.968 -0.143 RESID 123 (K): N 120.318 120.318 117.989 2.329 RESID 123 (K): HA 4.581 4.581 4.822 -0.241 RESID 123 (K): C 176.490 176.490 175.224 1.266 RESID 123 (K): CA 54.680 54.680 53.471 1.209 RESID 123 (K): CB 33.007 33.007 35.432 -2.425 RESID 124 (I): N 124.145 124.145 124.132 0.013 RESID 124 (I): HA 4.430 4.430 4.206 0.224 RESID 124 (I): C 177.303 177.303 176.250 1.053 RESID 124 (I): CA 62.482 62.482 63.166 -0.684 RESID 124 (I): CB 37.657 37.657 37.845 -0.188 RESID 125 (V): N 118.987 118.987 129.324 -10.337 RESID 125 (V): HA 4.653 4.653 4.302 0.351 RESID 125 (V): C 175.155 175.155 174.548 0.607 RESID 125 (V): CA 60.521 60.521 62.264 -1.743 RESID 125 (V): CB 32.977 32.977 34.534 -1.557 RESID 126 (Y): N 122.050 122.050 118.716 3.334 RESID 126 (Y): HA 4.816 4.816 4.705 0.111 RESID 126 (Y): C 172.978 172.978 173.025 -0.047 RESID 126 (Y): CA 57.932 57.932 57.119 0.813 RESID 126 (Y): CB 42.882 42.882 41.824 1.058 RESID 127 (N): N 124.458 124.458 124.589 -0.131 RESID 127 (N): HA 5.155 5.155 4.950 0.205 RESID 127 (N): C 172.175 172.175 172.935 -0.760 RESID 127 (N): CA 51.828 51.828 51.858 -0.029 RESID 127 (N): CB 42.736 42.736 40.164 2.572 RESID 128 (H): N 119.649 119.649 126.273 -6.624 RESID 128 (H): HA 4.472 4.472 4.672 -0.200 RESID 128 (H): C 173.291 173.291 173.762 -0.471 RESID 128 (H): CA 55.948 55.948 54.905 1.043 RESID 128 (H): CB 32.510 32.510 32.567 -0.057 RESID 129 (T): N 123.076 123.076 122.741 0.335 RESID 129 (T): HA 5.040 5.040 4.375 0.665 RESID 129 (T): C 174.065 174.065 174.413 -0.348 RESID 129 (T): CA 60.620 60.620 61.893 -1.273 RESID 129 (T): CB 70.615 70.615 69.427 1.188 RESID 130 (G): N 109.396 109.396 117.014 -7.618 RESID 130 (G): C 172.612 172.612 174.583 -1.971 RESID 130 (G): CA 43.483 43.483 45.887 -2.404 RESID 131 (Y): N 118.589 118.589 116.900 1.689 RESID 131 (Y): HA 4.931 4.931 4.090 0.841 RESID 131 (Y): C 173.857 173.857 175.979 -2.122 RESID 131 (Y): CA 58.772 58.772 58.423 0.348 RESID 131 (Y): CB 41.992 41.992 38.326 3.666 RESID 132 (T): N 123.208 123.208 112.122 11.086 RESID 132 (T): HA 4.103 4.103 3.729 0.374 RESID 132 (T): C 171.416 171.416 173.354 -1.938 RESID 132 (T): CA 59.561 59.561 62.715 -3.154 RESID 132 (T): CB 70.663 70.663 68.019 2.644 RESID 133 (E): N 123.118 123.118 120.556 2.562 RESID 133 (E): HA 3.809 3.809 4.112 -0.303 RESID 133 (E): C 177.347 177.347 177.110 0.237 RESID 133 (E): CA 58.737 58.737 57.387 1.350 RESID 133 (E): CB 29.157 29.157 29.595 -0.438 RESID 134 (G): N 114.665 114.665 110.496 4.169 RESID 134 (G): C 177.490 177.490 175.803 1.687 RESID 134 (G): CA 45.465 45.465 45.181 0.284 RESID 135 (G): N 110.541 110.541 107.851 2.690 RESID 135 (G): C 176.161 176.161 174.665 1.496 RESID 135 (G): CA 46.742 46.742 45.333 1.409 RESID 136 (E): N 123.528 123.528 121.861 1.667 RESID 136 (E): HA 4.413 4.413 3.934 0.479 RESID 136 (E): C 176.984 176.984 178.485 -1.501 RESID 136 (E): CA 58.956 58.956 59.246 -0.290 RESID 136 (E): CB 27.378 27.378 28.785 -1.407 RESID 137 (A): N 124.957 124.957 121.244 3.713 RESID 137 (A): HA 4.289 4.289 4.073 0.216 RESID 137 (A): C 180.111 180.111 179.678 0.433 RESID 137 (A): CA 54.647 54.647 54.991 -0.344 RESID 137 (A): CB 18.355 18.355 18.304 0.051 RESID 138 (E): N 115.858 115.858 119.011 -3.153 RESID 138 (E): HA 3.891 3.891 3.955 -0.064 RESID 138 (E): C 178.320 178.320 178.841 -0.521 RESID 138 (E): CA 58.320 58.320 58.731 -0.411 RESID 138 (E): CB 29.997 29.997 29.287 0.710 RESID 139 (L): N 115.828 115.828 120.690 -4.862 RESID 139 (L): HA 3.639 3.639 3.984 -0.345 RESID 139 (L): C 177.861 177.861 179.251 -1.390 RESID 139 (L): CA 56.736 56.736 57.989 -1.253 RESID 139 (L): CB 41.191 41.191 41.456 -0.265 RESID 140 (I): N 115.259 115.259 118.941 -3.682 RESID 140 (I): HA 3.446 3.446 3.186 0.260 RESID 140 (I): C 176.085 176.085 177.201 -1.116 RESID 140 (I): CA 58.843 58.843 62.904 -4.061 RESID 140 (I): CB 36.427 36.427 37.744 -1.317 RESID 141 (K): N 123.581 123.581 120.463 3.118 RESID 141 (K): HA 3.828 3.828 3.728 0.100 RESID 141 (K): C 178.695 178.695 178.573 0.122 RESID 141 (K): CA 60.198 60.198 60.114 0.084 RESID 141 (K): CB 32.514 32.514 32.165 0.349 RESID 142 (K): N 117.930 117.930 119.062 -1.132 RESID 142 (K): HA 4.048 4.048 3.901 0.147 RESID 142 (K): C 178.607 178.607 178.798 -0.191 RESID 142 (K): CA 57.133 57.133 58.399 -1.266 RESID 142 (K): CB 30.271 30.271 31.713 -1.442 RESID 143 (V): N 118.802 118.802 119.392 -0.590 RESID 143 (V): HA 3.320 3.320 3.401 -0.081 RESID 143 (V): C 177.590 177.590 177.497 0.093 RESID 143 (V): CA 67.448 67.448 66.492 0.956 RESID 143 (V): CB 31.302 31.302 31.119 0.183 RESID 144 (R): N 117.949 117.949 117.890 0.059 RESID 144 (R): HA 3.708 3.708 3.864 -0.156 RESID 144 (R): C 178.924 178.924 178.770 0.154 RESID 144 (R): CA 60.256 60.256 58.255 2.002 RESID 144 (R): CB 30.220 30.220 29.216 1.004 RESID 145 (E): N 118.177 118.177 119.883 -1.706 RESID 145 (E): HA 3.988 3.988 4.024 -0.036 RESID 145 (E): C 178.729 178.729 179.164 -0.435 RESID 145 (E): CA 58.947 58.947 59.050 -0.103 RESID 145 (E): CB 29.598 29.598 28.986 0.612 RESID 146 (L): N 118.405 118.405 119.332 -0.927 RESID 146 (L): HA 4.201 4.201 3.994 0.207 RESID 146 (L): C 179.613 179.613 179.296 0.317 RESID 146 (L): CA 56.875 56.875 57.644 -0.769 RESID 146 (L): CB 42.336 42.336 41.480 0.856 RESID 147 (V): N 114.804 114.804 119.539 -4.735 RESID 147 (V): HA 4.144 4.144 3.517 0.627 RESID 147 (V): C 177.093 177.093 177.086 0.007 RESID 147 (V): CA 63.374 63.374 66.222 -2.848 RESID 147 (V): CB 32.008 32.008 31.261 0.747 RESID 148 (K): N 121.535 121.535 116.732 4.803 RESID 148 (K): HA 4.152 4.152 3.957 0.195 RESID 148 (K): C 177.623 177.623 177.935 -0.312 RESID 148 (K): CA 57.966 57.966 58.851 -0.885 RESID 148 (K): CB 32.445 32.445 32.441 0.004 RESID 149 (E): N 119.742 119.742 118.478 1.264 RESID 149 (E): HA 4.235 4.235 4.161 0.074 RESID 149 (E): C 177.424 177.424 177.703 -0.279 RESID 149 (E): CA 57.211 57.211 57.651 -0.440 RESID 149 (E): CB 29.753 29.753 30.020 -0.268 RESID 150 (G): N 108.215 108.215 108.026 0.189 RESID 150 (G): C 174.247 174.247 174.106 0.141 RESID 150 (G): CA 45.477 45.477 44.707 0.770 RESID 151 (H): N 117.714 117.714 123.475 -5.761 RESID 151 (H): C 174.561 174.561 175.824 -1.263 RESID 151 (H): CA 55.467 55.467 55.716 -0.249 RESID 151 (H): CB 28.982 28.982 31.240 -2.258 RESID 155 (H): HA 4.652 4.652 4.871 -0.219 RESID 155 (H): C 173.557 173.557 173.958 -0.401 RESID 155 (H): CA 55.602 55.602 55.657 -0.055 RESID 155 (H): CB 29.486 29.486 31.216 -1.730 N HA C CA CB H RESID 6 (Y): -1.517 -0.508 -0.729 -0.770 -0.395 ----- RESID 7 (A): 5.229 -0.179 0.571 0.769 0.093 ----- RESID 8 (Q): ----- 0.746 0.962 -2.159 2.509 ----- RESID 9 (L): 2.775 -0.294 -0.538 1.114 -0.086 ----- RESID 10 (P): ----- 0.114 -1.027 -0.432 0.521 ----- RESID 11 (A): 0.843 -0.000 -1.938 -0.161 0.960 ----- RESID 12 (V): 1.247 -0.120 -0.551 -0.318 -1.122 ----- RESID 13 (S): -1.059 0.586 -0.444 -0.776 0.146 ----- RESID 14 (L): -0.088 0.245 -0.253 -0.307 -2.634 ----- RESID 15 (K): -1.354 0.348 1.485 0.678 0.316 ----- RESID 16 (N): -7.472 0.559 1.706 -1.008 -0.095 ----- RESID 17 (I): -3.741 0.266 -0.841 -0.184 1.058 ----- RESID 18 (E): -1.793 0.335 -0.353 -0.444 -0.174 ----- RESID 19 (G): -0.806 ----- 0.716 -0.007 ----- ----- RESID 20 (K): 1.598 -0.187 0.518 0.411 -1.467 ----- RESID 21 (T): -2.635 -0.188 -0.267 0.339 0.424 ----- RESID 22 (V): 4.412 -0.402 -0.756 1.340 1.378 ----- RESID 23 (Q): -2.577 0.082 1.363 -1.633 -0.605 ----- RESID 24 (T): -1.223 -0.503 -2.312 -0.206 -0.474 ----- RESID 25 (N): -6.953 -0.121 -1.143 -1.014 -2.381 ----- RESID 26 (K): 2.370 -0.008 0.037 -0.964 -0.198 ----- RESID 27 (L): -1.798 0.019 0.166 -0.449 -0.226 ----- RESID 28 (E): -6.920 -0.213 -0.574 -0.339 -0.529 ----- RESID 29 (N): -3.551 0.439 0.213 -2.439 -0.732 ----- RESID 30 (A): 2.557 -0.342 0.597 0.746 -2.063 ----- RESID 31 (G): -1.601 ----- 0.343 0.362 ----- ----- RESID 32 (K): 0.438 0.087 -0.502 0.565 -1.832 ----- RESID 33 (P): ----- 0.167 -1.523 -0.122 0.562 ----- RESID 34 (M): -1.727 -0.024 -0.806 -0.660 0.114 ----- RESID 35 (I): -0.236 -0.139 -0.676 -0.470 0.713 ----- RESID 36 (I): -1.844 0.445 -0.443 -0.781 1.261 ----- RESID 37 (S): -1.676 0.294 0.280 -1.598 1.489 ----- RESID 38 (F): 1.478 0.428 0.686 0.134 2.192 ----- RESID 39 (F): 0.218 0.509 -2.460 0.444 3.015 ----- RESID 40 (A): -2.836 0.062 1.058 -0.471 3.023 ----- RESID 41 (T): 4.880 -0.287 -0.394 2.549 0.521 ----- RESID 42 (N): -5.111 -0.114 1.026 -1.993 -1.760 ----- RESID 43 (C): 1.040 0.140 1.159 -0.632 -4.070 ----- RESID 44 (K): 6.945 -0.552 0.382 5.011 -2.462 ----- RESID 45 (P): ----- -0.057 1.578 1.867 0.737 ----- RESID 46 (C): -5.006 -0.164 0.844 2.357 0.795 ----- RESID 47 (L): -2.958 -0.631 3.416 3.559 0.650 ----- RESID 48 (R): -3.327 -0.006 0.907 -0.402 -0.507 ----- RESID 49 (E): 1.106 -0.845 -1.220 0.186 -1.265 ----- RESID 50 (L): -5.596 -0.200 1.236 -0.168 -0.388 ----- RESID 51 (K): 3.459 0.473 -1.337 -1.055 -0.194 ----- RESID 52 (A): 1.145 -0.020 1.895 0.337 -1.018 ----- RESID 53 (I): -2.179 0.008 -0.389 -0.285 0.848 ----- RESID 54 (Q): 4.282 -0.483 -0.719 0.934 -1.434 ----- RESID 55 (E): -3.920 -0.089 -0.626 -0.016 -0.152 ----- RESID 56 (V): -3.607 0.185 0.806 -0.072 2.192 ----- RESID 57 (Y): 0.308 -0.176 0.468 -2.418 0.187 ----- RESID 58 (A): -1.221 0.134 1.451 0.183 -0.457 ----- RESID 59 (D): -0.309 0.041 0.616 -0.827 -1.170 ----- RESID 60 (W): 1.290 0.051 2.287 0.163 0.719 ----- RESID 61 (Q): 3.836 -0.040 0.072 2.118 1.705 ----- RESID 62 (D): 2.250 -0.058 0.098 0.600 0.039 ----- RESID 63 (E): -3.176 -0.176 -0.243 1.488 1.190 ----- RESID 64 (T): -8.915 0.355 -0.728 -0.136 3.859 ----- RESID 65 (G): -0.442 ----- -0.919 -0.018 ----- ----- RESID 66 (V): 0.352 -0.152 -4.938 -2.332 -1.127 ----- RESID 67 (R): -5.836 0.418 -1.485 0.665 -0.230 ----- RESID 68 (L): 5.447 0.348 -1.031 1.108 1.367 ----- RESID 69 (I): 7.733 -0.096 -1.493 0.575 0.405 ----- RESID 70 (A): 1.055 0.276 -0.127 -1.441 -0.708 ----- RESID 71 (V): -1.772 -0.620 0.271 1.967 -3.202 ----- RESID 72 (S): -2.042 -0.621 0.919 -1.687 -0.336 ----- RESID 73 (I): 0.875 0.515 1.552 -0.614 0.442 ----- RESID 74 (D): 1.979 -0.637 -0.372 3.633 -3.005 ----- RESID 75 (E): 2.466 -0.002 -0.079 -0.665 0.876 ----- RESID 76 (G): 0.609 ----- 1.548 -0.569 ----- ----- RESID 77 (Q): 6.682 0.142 0.547 -0.700 0.393 ----- RESID 78 (N): -0.603 -0.241 0.130 0.512 -0.594 ----- RESID 79 (A): -1.355 -0.237 0.432 0.809 0.292 ----- RESID 80 (Q): -3.953 0.102 -0.477 -0.541 0.225 ----- RESID 81 (K): -1.794 -0.168 -0.357 -0.576 -0.201 ----- RESID 82 (V): -0.686 -0.318 -1.290 0.118 -0.668 ----- RESID 83 (K): 1.226 -0.064 -1.233 -0.024 -0.115 ----- RESID 84 (P): ----- 0.165 1.608 0.178 -0.874 ----- RESID 85 (L): 1.812 0.137 -0.424 0.445 1.193 ----- RESID 86 (A): 2.279 -0.016 1.056 -0.110 1.035 ----- RESID 87 (D): -0.809 0.007 1.640 -0.510 -0.948 ----- RESID 88 (G): 1.042 ----- -1.088 -0.278 ----- ----- RESID 89 (N): -3.564 0.149 -0.723 -0.204 1.060 ----- RESID 90 (G): 3.576 ----- 1.146 1.640 ----- ----- RESID 91 (W): -3.932 0.017 2.781 1.684 1.059 ----- RESID 92 (E): -1.035 0.321 1.195 -0.310 0.077 ----- RESID 93 (Y): 4.017 -0.095 0.329 -1.671 -0.913 ----- RESID 94 (E): 2.887 0.126 0.297 0.954 -1.077 ----- RESID 95 (V): 5.391 0.439 0.555 -0.191 -0.883 ----- RESID 96 (L): -1.931 0.074 0.038 -1.200 -0.867 ----- RESID 97 (L): -2.116 0.066 0.216 0.051 -2.675 ----- RESID 98 (D): 5.782 0.770 3.010 -1.426 -0.960 ----- RESID 99 (S): -7.628 -0.113 -0.230 1.395 -0.557 ----- RESID 100 (N): -1.053 0.299 0.627 -1.313 -1.337 ----- RESID 101 (G): 1.853 ----- -0.251 0.149 ----- ----- RESID 102 (D): -0.604 -0.419 1.975 1.937 0.846 ----- RESID 103 (F): 6.385 0.526 0.877 -3.544 -1.113 ----- RESID 104 (K): 6.362 -0.638 -0.059 0.025 0.070 ----- RESID 105 (R): -2.955 0.081 2.762 1.240 0.514 ----- RESID 106 (A): 0.837 0.098 -0.287 0.126 -0.568 ----- RESID 107 (M): 0.017 -0.040 -0.799 -0.378 -0.371 ----- RESID 108 (N): -0.910 -0.150 0.091 0.311 -0.717 ----- RESID 109 (V): -4.883 -0.372 0.096 1.815 2.025 ----- RESID 110 (S): 1.199 0.074 -0.927 -3.144 -0.042 ----- RESID 111 (L): 5.048 -0.228 0.864 1.114 -1.441 ----- RESID 112 (I): -7.380 -0.027 -0.614 -0.335 1.854 ----- RESID 113 (P): ----- -0.177 -1.017 0.736 2.668 ----- RESID 114 (A): 1.568 0.135 -1.059 1.176 0.630 ----- RESID 115 (V): -2.326 0.530 -1.194 -1.052 1.605 ----- RESID 116 (F): -5.403 0.247 0.865 -0.527 1.077 ----- RESID 117 (I): -4.609 0.277 -1.136 0.131 0.290 ----- RESID 118 (V): 1.745 0.173 0.368 -1.501 0.380 ----- RESID 119 (D): -1.896 -0.171 -0.024 -1.207 -1.201 ----- RESID 120 (G): -3.172 ----- -1.527 -0.573 ----- ----- RESID 121 (N): -2.172 0.345 -0.139 -1.085 0.537 ----- RESID 122 (G): -0.591 ----- 0.007 -0.143 ----- ----- RESID 123 (K): 2.329 -0.241 1.266 1.209 -2.425 ----- RESID 124 (I): 0.013 0.224 1.053 -0.684 -0.188 ----- RESID 125 (V): -10.337 0.351 0.607 -1.743 -1.557 ----- RESID 126 (Y): 3.334 0.111 -0.047 0.813 1.058 ----- RESID 127 (N): -0.131 0.205 -0.760 -0.029 2.572 ----- RESID 128 (H): -6.624 -0.200 -0.471 1.043 -0.057 ----- RESID 129 (T): 0.335 0.665 -0.348 -1.273 1.188 ----- RESID 130 (G): -7.618 ----- -1.971 -2.404 ----- ----- RESID 131 (Y): 1.689 0.841 -2.122 0.348 3.666 ----- RESID 132 (T): 11.086 0.374 -1.938 -3.154 2.644 ----- RESID 133 (E): 2.562 -0.303 0.237 1.350 -0.438 ----- RESID 134 (G): 4.169 ----- 1.687 0.284 ----- ----- RESID 135 (G): 2.690 ----- 1.496 1.409 ----- ----- RESID 136 (E): 1.667 0.479 -1.501 -0.290 -1.407 ----- RESID 137 (A): 3.713 0.216 0.433 -0.344 0.051 ----- RESID 138 (E): -3.153 -0.064 -0.521 -0.411 0.710 ----- RESID 139 (L): -4.862 -0.345 -1.390 -1.253 -0.265 ----- RESID 140 (I): -3.682 0.260 -1.116 -4.061 -1.317 ----- RESID 141 (K): 3.118 0.100 0.122 0.084 0.349 ----- RESID 142 (K): -1.132 0.147 -0.191 -1.266 -1.442 ----- RESID 143 (V): -0.590 -0.081 0.093 0.956 0.183 ----- RESID 144 (R): 0.059 -0.156 0.154 2.002 1.004 ----- RESID 145 (E): -1.706 -0.036 -0.435 -0.103 0.612 ----- RESID 146 (L): -0.927 0.207 0.317 -0.769 0.856 ----- RESID 147 (V): -4.735 0.627 0.007 -2.848 0.747 ----- RESID 148 (K): 4.803 0.195 -0.312 -0.885 0.004 ----- RESID 149 (E): 1.264 0.074 -0.279 -0.440 -0.268 ----- RESID 150 (G): 0.189 ----- 0.141 0.770 ----- ----- RESID 151 (H): -5.761 ----- -1.263 -0.249 -2.258 ----- RESID 155 (H): ----- -0.219 -0.401 -0.055 -1.730 ----- DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 141 Average Difference: 0.372 +/- 3.663 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 147 Average Difference: -0.059 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 148 Average Difference: -0.010 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 148 Average Difference: 0.101 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 135 Average Difference: 0.004 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 121.796 -6.855 RESID 5 (T): HA 4.198 4.198 4.582 -0.384 RESID 5 (T): C 174.003 174.003 173.198 0.805 RESID 5 (T): CA 61.656 61.656 61.660 -0.004 RESID 5 (T): CB 69.504 69.504 68.082 1.422 RESID 6 (Y): N 122.062 122.062 122.538 -0.476 RESID 6 (Y): HA 4.728 4.728 5.209 -0.481 RESID 6 (Y): C 175.518 175.518 174.980 0.538 RESID 6 (Y): CA 57.113 57.113 57.496 -0.383 RESID 6 (Y): CB 39.272 39.272 40.230 -0.958 RESID 7 (A): N 124.450 124.450 117.292 7.158 RESID 7 (A): HA 4.423 4.423 4.738 -0.315 RESID 7 (A): C 176.982 176.982 175.902 1.080 RESID 7 (A): CA 52.262 52.262 51.350 0.912 RESID 7 (A): CB 19.732 19.732 21.672 -1.940 RESID 8 (Q): HA 4.696 4.696 4.293 0.403 RESID 8 (Q): C 175.508 175.508 174.519 0.989 RESID 8 (Q): CA 54.588 54.588 55.986 -1.398 RESID 8 (Q): CB 29.593 29.593 27.246 2.347 RESID 9 (L): N 122.487 122.487 125.552 -3.065 RESID 9 (L): HA 4.474 4.474 4.906 -0.432 RESID 9 (L): C 174.640 174.640 174.866 -0.226 RESID 9 (L): CA 53.028 53.028 51.688 1.339 RESID 9 (L): CB 42.414 42.414 43.087 -0.673 RESID 10 (P): HA 4.472 4.472 4.381 0.091 RESID 10 (P): C 174.783 174.783 175.792 -1.009 RESID 10 (P): CA 62.210 62.210 62.494 -0.284 RESID 10 (P): CB 32.821 32.821 32.375 0.446 RESID 11 (A): N 124.416 124.416 124.444 -0.028 RESID 11 (A): HA 4.224 4.224 4.220 0.004 RESID 11 (A): C 174.909 174.909 176.780 -1.871 RESID 11 (A): CA 52.203 52.203 52.533 -0.330 RESID 11 (A): CB 18.839 18.839 18.062 0.777 RESID 12 (V): N 125.077 125.077 122.149 2.928 RESID 12 (V): HA 4.223 4.223 4.432 -0.209 RESID 12 (V): C 174.158 174.158 174.844 -0.686 RESID 12 (V): CA 60.890 60.890 60.248 0.642 RESID 12 (V): CB 35.093 35.093 36.220 -1.127 RESID 13 (S): N 121.215 121.215 118.294 2.921 RESID 13 (S): HA 5.237 5.237 4.775 0.462 RESID 13 (S): C 173.359 173.359 173.403 -0.044 RESID 13 (S): CA 57.182 57.182 57.932 -0.750 RESID 13 (S): CB 63.568 63.568 63.830 -0.262 RESID 14 (L): N 125.354 125.354 125.542 -0.188 RESID 14 (L): HA 4.894 4.894 4.590 0.304 RESID 14 (L): C 175.011 175.011 174.146 0.865 RESID 14 (L): CA 53.484 53.484 53.724 -0.240 RESID 14 (L): CB 44.239 44.239 47.093 -2.853 RESID 15 (K): N 118.560 118.560 120.603 -2.043 RESID 15 (K): HA 5.383 5.383 5.085 0.298 RESID 15 (K): C 176.965 176.965 175.651 1.314 RESID 15 (K): CA 54.561 54.561 53.656 0.905 RESID 15 (K): CB 35.204 35.204 34.776 0.427 RESID 16 (N): N 116.960 116.960 124.133 -7.173 RESID 16 (N): HA 5.680 5.680 5.172 0.508 RESID 16 (N): C 179.104 179.104 177.473 1.631 RESID 16 (N): CA 50.405 50.405 51.066 -0.661 RESID 16 (N): CB 40.083 40.083 39.931 0.152 RESID 17 (I): N 111.601 111.601 113.944 -2.343 RESID 17 (I): HA 4.190 4.190 3.984 0.206 RESID 17 (I): C 176.273 176.273 176.035 0.238 RESID 17 (I): CA 64.251 64.251 63.387 0.864 RESID 17 (I): CB 38.499 38.499 37.495 1.004 RESID 18 (E): N 118.992 118.992 119.086 -0.094 RESID 18 (E): HA 4.503 4.503 4.240 0.263 RESID 18 (E): C 176.758 176.758 177.260 -0.502 RESID 18 (E): CA 55.977 55.977 56.269 -0.292 RESID 18 (E): CB 29.435 29.435 29.910 -0.475 RESID 19 (G): N 107.086 107.086 107.676 -0.590 RESID 19 (G): C 174.212 174.212 173.811 0.401 RESID 19 (G): CA 45.220 45.220 45.248 -0.028 RESID 20 (K): N 122.194 122.194 121.063 1.131 RESID 20 (K): HA 4.441 4.441 4.574 -0.133 RESID 20 (K): C 176.018 176.018 175.590 0.428 RESID 20 (K): CA 54.990 54.990 55.098 -0.108 RESID 20 (K): CB 33.152 33.152 34.444 -1.292 RESID 21 (T): N 119.472 119.472 120.716 -1.244 RESID 21 (T): HA 4.480 4.480 4.649 -0.169 RESID 21 (T): C 173.994 173.994 174.515 -0.521 RESID 21 (T): CA 63.904 63.904 63.596 0.308 RESID 21 (T): CB 69.032 69.032 68.498 0.534 RESID 22 (V): N 129.625 129.625 124.148 5.477 RESID 22 (V): HA 4.157 4.157 4.597 -0.440 RESID 22 (V): C 173.673 173.673 174.566 -0.893 RESID 22 (V): CA 61.070 61.070 59.714 1.356 RESID 22 (V): CB 35.139 35.139 34.436 0.703 RESID 23 (Q): N 123.684 123.684 125.881 -2.197 RESID 23 (Q): HA 5.055 5.055 4.834 0.221 RESID 23 (Q): C 179.045 179.045 177.750 1.295 RESID 23 (Q): CA 53.588 53.588 55.305 -1.717 RESID 23 (Q): CB 29.296 29.296 29.978 -0.682 RESID 24 (T): N 117.201 117.201 117.872 -0.671 RESID 24 (T): HA 3.470 3.470 3.909 -0.439 RESID 24 (T): C 174.482 174.482 176.425 -1.943 RESID 24 (T): CA 65.770 65.770 65.677 0.093 RESID 24 (T): CB 68.375 68.375 68.568 -0.193 RESID 25 (N): N 113.441 113.441 120.223 -6.782 RESID 25 (N): HA 4.501 4.501 4.391 0.110 RESID 25 (N): C 174.968 174.968 175.421 -0.453 RESID 25 (N): CA 54.142 54.142 55.422 -1.280 RESID 25 (N): CB 35.940 35.940 38.584 -2.644 RESID 26 (K): N 118.724 118.724 116.259 2.465 RESID 26 (K): HA 4.321 4.321 4.315 0.006 RESID 26 (K): C 176.470 176.470 176.210 0.260 RESID 26 (K): CA 54.116 54.116 54.808 -0.692 RESID 26 (K): CB 31.801 31.801 32.087 -0.286 RESID 27 (L): N 122.384 122.384 124.591 -2.207 RESID 27 (L): HA 4.315 4.315 4.386 -0.071 RESID 27 (L): C 175.735 175.735 175.421 0.314 RESID 27 (L): CA 55.190 55.190 55.110 0.080 RESID 27 (L): CB 42.438 42.438 42.196 0.242 RESID 28 (E): N 118.714 118.714 126.090 -7.376 RESID 28 (E): HA 4.654 4.654 4.944 -0.290 RESID 28 (E): C 175.004 175.004 176.036 -1.032 RESID 28 (E): CA 55.033 55.033 55.318 -0.285 RESID 28 (E): CB 32.471 32.471 31.763 0.708 RESID 29 (N): N 118.958 118.958 123.646 -4.688 RESID 29 (N): HA 5.039 5.039 4.584 0.455 RESID 29 (N): C 175.106 175.106 175.509 -0.403 RESID 29 (N): CA 52.172 52.172 55.175 -3.003 RESID 29 (N): CB 39.065 39.065 38.865 0.200 RESID 30 (A): N 122.943 122.943 119.427 3.516 RESID 30 (A): HA 4.118 4.118 4.302 -0.184 RESID 30 (A): C 177.089 177.089 176.436 0.653 RESID 30 (A): CA 53.000 53.000 52.731 0.269 RESID 30 (A): CB 17.193 17.193 19.824 -2.631 RESID 31 (G): N 104.221 104.221 106.955 -2.734 RESID 31 (G): C 174.353 174.353 173.428 0.925 RESID 31 (G): CA 45.678 45.678 45.543 0.135 RESID 32 (K): N 121.270 121.270 121.286 -0.016 RESID 32 (K): HA 4.887 4.887 4.946 -0.059 RESID 32 (K): C 174.197 174.197 174.145 0.052 RESID 32 (K): CA 53.231 53.231 52.153 1.078 RESID 32 (K): CB 30.987 30.987 34.772 -3.785 RESID 33 (P): HA 4.676 4.676 4.359 0.317 RESID 33 (P): C 174.627 174.627 176.131 -1.504 RESID 33 (P): CA 63.060 63.060 63.060 0.000 RESID 33 (P): CB 32.887 32.887 32.407 0.480 RESID 34 (M): N 116.539 116.539 117.205 -0.666 RESID 34 (M): HA 5.257 5.257 5.415 -0.158 RESID 34 (M): C 174.180 174.180 175.232 -1.052 RESID 34 (M): CA 54.260 54.260 54.824 -0.564 RESID 34 (M): CB 38.346 38.346 38.113 0.233 RESID 35 (I): N 121.194 121.194 121.012 0.182 RESID 35 (I): HA 4.940 4.940 5.194 -0.254 RESID 35 (I): C 174.248 174.248 174.947 -0.699 RESID 35 (I): CA 59.828 59.828 60.319 -0.491 RESID 35 (I): CB 41.280 41.280 40.738 0.542 RESID 36 (I): N 127.373 127.373 129.364 -1.991 RESID 36 (I): HA 5.200 5.200 4.819 0.381 RESID 36 (I): C 175.165 175.165 175.716 -0.551 RESID 36 (I): CA 59.667 59.667 60.586 -0.919 RESID 36 (I): CB 40.323 40.323 38.971 1.351 RESID 37 (S): N 121.610 121.610 123.453 -1.843 RESID 37 (S): HA 5.641 5.641 5.302 0.339 RESID 37 (S): C 174.154 174.154 173.897 0.257 RESID 37 (S): CA 56.105 56.105 57.654 -1.549 RESID 37 (S): CB 65.770 65.770 64.276 1.494 RESID 38 (F): N 127.399 127.399 126.499 0.900 RESID 38 (F): HA 5.611 5.611 5.408 0.203 RESID 38 (F): C 176.193 176.193 175.712 0.481 RESID 38 (F): CA 57.822 57.822 58.047 -0.225 RESID 38 (F): CB 41.772 41.772 39.739 2.033 RESID 39 (F): N 121.140 121.140 121.302 -0.162 RESID 39 (F): HA 5.665 5.665 5.165 0.500 RESID 39 (F): C 170.599 170.599 172.976 -2.377 RESID 39 (F): CA 55.882 55.882 55.398 0.484 RESID 39 (F): CB 44.802 44.802 41.563 3.239 RESID 40 (A): N 118.751 118.751 121.575 -2.824 RESID 40 (A): HA 4.700 4.700 4.654 0.046 RESID 40 (A): C 178.955 178.955 177.992 0.963 RESID 40 (A): CA 50.903 50.903 50.621 0.282 RESID 40 (A): CB 23.212 23.212 20.743 2.469 RESID 41 (T): N 114.549 114.549 112.522 2.027 RESID 41 (T): HA 3.962 3.962 4.308 -0.346 RESID 41 (T): C 174.103 174.103 175.370 -1.267 RESID 41 (T): CA 65.436 65.436 62.545 2.891 RESID 41 (T): CB 69.548 69.548 68.926 0.622 RESID 42 (N): N 114.680 114.680 120.854 -6.174 RESID 42 (N): HA 4.836 4.836 4.509 0.327 RESID 42 (N): C 174.368 174.368 174.097 0.271 RESID 42 (N): CA 51.669 51.669 54.113 -2.444 RESID 42 (N): CB 37.433 37.433 37.827 -0.394 RESID 43 (C): N 120.986 120.986 119.288 1.698 RESID 43 (C): HA 4.911 4.911 4.672 0.239 RESID 43 (C): C 174.842 174.842 174.850 -0.008 RESID 43 (C): CA 57.422 57.422 57.763 -0.341 RESID 43 (C): CB 27.235 27.235 26.462 0.773 RESID 44 (K): N 128.940 128.940 124.386 4.554 RESID 44 (K): HA 4.157 4.157 4.244 -0.087 RESID 44 (K): C 176.206 176.206 176.689 -0.483 RESID 44 (K): CA 62.084 62.084 60.604 1.480 RESID 44 (K): CB 29.683 29.683 30.505 -0.822 RESID 45 (P): HA 4.393 4.393 4.407 -0.014 RESID 45 (P): C 178.595 178.595 177.514 1.081 RESID 45 (P): CA 66.743 66.743 64.973 1.770 RESID 45 (P): CB 31.915 31.915 30.900 1.015 RESID 46 (C): N 110.156 110.156 113.820 -3.664 RESID 46 (C): HA 4.141 4.141 4.302 -0.161 RESID 46 (C): C 176.624 176.624 175.534 1.090 RESID 46 (C): CA 62.413 62.413 61.006 1.407 RESID 46 (C): CB 28.616 28.616 27.821 0.795 RESID 47 (L): N 119.607 119.607 122.446 -2.839 RESID 47 (L): HA 4.037 4.037 4.556 -0.519 RESID 47 (L): C 179.949 179.949 176.796 3.153 RESID 47 (L): CA 57.560 57.560 54.172 3.388 RESID 47 (L): CB 40.141 40.141 39.545 0.596 RESID 48 (R): N 120.141 120.141 122.792 -2.651 RESID 48 (R): HA 4.060 4.060 4.064 -0.004 RESID 48 (R): C 178.718 178.718 178.356 0.362 RESID 48 (R): CA 59.030 59.030 59.060 -0.030 RESID 48 (R): CB 29.563 29.563 29.902 -0.339 RESID 49 (E): N 120.590 120.590 120.291 0.299 RESID 49 (E): HA 3.322 3.322 4.062 -0.740 RESID 49 (E): C 177.497 177.497 178.439 -0.942 RESID 49 (E): CA 59.449 59.449 59.157 0.292 RESID 49 (E): CB 26.739 26.739 28.179 -1.440 RESID 50 (L): N 116.601 116.601 122.146 -5.545 RESID 50 (L): HA 3.590 3.590 3.805 -0.215 RESID 50 (L): C 179.717 179.717 178.484 1.233 RESID 50 (L): CA 57.860 57.860 57.633 0.227 RESID 50 (L): CB 41.009 41.009 41.420 -0.411 RESID 51 (K): N 122.801 122.801 119.713 3.088 RESID 51 (K): HA 4.392 4.392 3.796 0.596 RESID 51 (K): C 177.296 177.296 178.639 -1.343 RESID 51 (K): CA 58.552 58.552 59.953 -1.401 RESID 51 (K): CB 32.238 32.238 32.321 -0.083 RESID 52 (A): N 123.142 123.142 121.953 1.189 RESID 52 (A): HA 4.076 4.076 4.293 -0.217 RESID 52 (A): C 181.819 181.819 179.981 1.838 RESID 52 (A): CA 55.114 55.114 54.760 0.354 RESID 52 (A): CB 17.495 17.495 18.438 -0.943 RESID 53 (I): N 115.928 115.928 117.645 -1.717 RESID 53 (I): HA 3.003 3.003 2.921 0.082 RESID 53 (I): C 176.831 176.831 177.385 -0.554 RESID 53 (I): CA 64.313 64.313 64.459 -0.146 RESID 53 (I): CB 38.145 38.145 37.232 0.913 RESID 54 (Q): N 122.246 122.246 117.021 5.225 RESID 54 (Q): HA 3.582 3.582 4.027 -0.445 RESID 54 (Q): C 178.015 178.015 179.036 -1.021 RESID 54 (Q): CA 59.441 59.441 58.381 1.060 RESID 54 (Q): CB 27.434 27.434 28.750 -1.316 RESID 55 (E): N 114.946 114.946 119.085 -4.139 RESID 55 (E): HA 4.064 4.064 4.150 -0.086 RESID 55 (E): C 177.541 177.541 178.135 -0.594 RESID 55 (E): CA 58.736 58.736 58.744 -0.008 RESID 55 (E): CB 29.914 29.914 30.100 -0.186 RESID 56 (V): N 107.956 107.956 111.633 -3.677 RESID 56 (V): HA 4.623 4.623 4.486 0.137 RESID 56 (V): C 175.949 175.949 175.664 0.285 RESID 56 (V): CA 60.472 60.472 60.300 0.172 RESID 56 (V): CB 33.482 33.482 31.493 1.989 RESID 57 (Y): N 124.202 124.202 123.976 0.226 RESID 57 (Y): HA 3.647 3.647 3.836 -0.189 RESID 57 (Y): C 176.660 176.660 176.296 0.364 RESID 57 (Y): CA 60.783 60.783 63.259 -2.476 RESID 57 (Y): CB 38.649 38.649 38.500 0.149 RESID 58 (A): N 119.802 119.802 120.448 -0.646 RESID 58 (A): HA 4.088 4.088 3.877 0.211 RESID 58 (A): C 180.596 180.596 179.165 1.431 RESID 58 (A): CA 55.189 55.189 55.037 0.152 RESID 58 (A): CB 17.417 17.417 17.896 -0.479 RESID 59 (D): N 118.866 118.866 119.291 -0.425 RESID 59 (D): HA 4.505 4.505 4.482 0.023 RESID 59 (D): C 179.159 179.159 178.784 0.375 RESID 59 (D): CA 57.203 57.203 57.274 -0.071 RESID 59 (D): CB 39.640 39.640 41.000 -1.360 RESID 60 (W): N 121.893 121.893 119.670 2.223 RESID 60 (W): HA 4.473 4.473 4.449 0.024 RESID 60 (W): C 181.140 181.140 178.496 2.644 RESID 60 (W): CA 59.403 59.403 58.590 0.813 RESID 60 (W): CB 29.213 29.213 28.831 0.382 RESID 61 (Q): N 121.783 121.783 116.354 5.429 RESID 61 (Q): HA 3.835 3.835 4.144 -0.309 RESID 61 (Q): C 179.025 179.025 177.524 1.501 RESID 61 (Q): CA 60.916 60.916 57.479 3.437 RESID 61 (Q): CB 29.891 29.891 27.818 2.073 RESID 62 (D): N 121.548 121.548 120.635 0.913 RESID 62 (D): HA 4.355 4.355 4.463 -0.108 RESID 62 (D): C 177.472 177.472 177.108 0.364 RESID 62 (D): CA 57.449 57.449 56.867 0.582 RESID 62 (D): CB 41.009 41.009 41.226 -0.217 RESID 63 (E): N 115.417 115.417 113.238 2.179 RESID 63 (E): HA 4.121 4.121 4.554 -0.433 RESID 63 (E): C 178.265 178.265 176.689 1.576 RESID 63 (E): CA 58.988 58.988 56.310 2.678 RESID 63 (E): CB 30.924 30.924 31.837 -0.913 RESID 64 (T): N 103.005 103.005 113.959 -10.954 RESID 64 (T): HA 4.579 4.579 4.342 0.237 RESID 64 (T): C 175.048 175.048 175.257 -0.209 RESID 64 (T): CA 62.248 62.248 63.107 -0.859 RESID 64 (T): CB 73.620 73.620 69.878 3.742 RESID 65 (G): N 110.471 110.471 110.791 -0.320 RESID 65 (G): C 173.734 173.734 174.562 -0.828 RESID 65 (G): CA 45.675 45.675 45.677 -0.002 RESID 66 (V): N 119.619 119.619 119.105 0.514 RESID 66 (V): HA 4.160 4.160 4.065 0.095 RESID 66 (V): C 170.844 170.844 176.151 -5.307 RESID 66 (V): CA 60.981 60.981 62.879 -1.897 RESID 66 (V): CB 31.653 31.653 32.216 -0.563 RESID 67 (R): N 120.403 120.403 128.275 -7.872 RESID 67 (R): HA 5.238 5.238 4.633 0.605 RESID 67 (R): C 173.220 173.220 175.325 -2.105 RESID 67 (R): CA 53.925 53.925 53.227 0.698 RESID 67 (R): CB 33.804 33.804 32.477 1.327 RESID 68 (L): N 126.577 126.577 122.157 4.420 RESID 68 (L): HA 5.459 5.459 4.946 0.513 RESID 68 (L): C 174.636 174.636 175.706 -1.070 RESID 68 (L): CA 54.601 54.601 53.725 0.876 RESID 68 (L): CB 45.216 45.216 43.444 1.772 RESID 69 (I): N 129.905 129.905 122.837 7.068 RESID 69 (I): HA 4.640 4.640 4.868 -0.228 RESID 69 (I): C 173.065 173.065 174.667 -1.602 RESID 69 (I): CA 60.414 60.414 59.817 0.597 RESID 69 (I): CB 40.067 40.067 39.398 0.669 RESID 70 (A): N 133.029 133.029 131.899 1.130 RESID 70 (A): HA 5.036 5.036 4.808 0.228 RESID 70 (A): C 175.375 175.375 175.439 -0.064 RESID 70 (A): CA 49.500 49.500 50.772 -1.272 RESID 70 (A): CB 19.405 19.405 20.200 -0.795 RESID 71 (V): N 123.813 123.813 126.742 -2.929 RESID 71 (V): HA 4.482 4.482 5.460 -0.978 RESID 71 (V): C 174.367 174.367 174.036 0.331 RESID 71 (V): CA 60.779 60.779 59.033 1.746 RESID 71 (V): CB 32.666 32.666 36.624 -3.958 RESID 72 (S): N 122.517 122.517 123.195 -0.678 RESID 72 (S): HA 3.865 3.865 4.846 -0.981 RESID 72 (S): C 176.426 176.426 176.200 0.226 RESID 72 (S): CA 56.172 56.172 56.096 0.076 RESID 72 (S): CB 62.901 62.901 64.558 -1.657 RESID 73 (I): N 119.576 119.576 115.103 4.473 RESID 73 (I): HA 4.868 4.868 4.224 0.644 RESID 73 (I): C 176.271 176.271 175.513 0.758 RESID 73 (I): CA 60.100 60.100 62.651 -2.551 RESID 73 (I): CB 37.197 37.197 37.800 -0.603 RESID 74 (D): N 123.410 123.410 121.022 2.388 RESID 74 (D): HA 4.199 4.199 4.712 -0.513 RESID 74 (D): C 174.491 174.491 175.996 -1.505 RESID 74 (D): CA 55.760 55.760 54.500 1.260 RESID 74 (D): CB 41.437 41.437 42.352 -0.915 RESID 75 (E): N 120.980 120.980 120.421 0.559 RESID 75 (E): HA 4.682 4.682 4.509 0.173 RESID 75 (E): C 177.980 177.980 178.297 -0.317 RESID 75 (E): CA 55.019 55.019 56.740 -1.721 RESID 75 (E): CB 32.472 32.472 30.633 1.839 RESID 76 (G): N 109.958 109.958 108.933 1.025 RESID 76 (G): C 177.210 177.210 175.852 1.358 RESID 76 (G): CA 46.652 46.652 47.429 -0.777 RESID 77 (Q): N 125.703 125.703 118.903 6.800 RESID 77 (Q): HA 4.196 4.196 4.031 0.165 RESID 77 (Q): C 178.298 178.298 177.819 0.479 RESID 77 (Q): CA 57.869 57.869 58.420 -0.551 RESID 77 (Q): CB 28.126 28.126 27.922 0.204 RESID 78 (N): N 117.664 117.664 118.052 -0.388 RESID 78 (N): HA 4.453 4.453 4.621 -0.168 RESID 78 (N): C 177.115 177.115 177.312 -0.197 RESID 78 (N): CA 55.350 55.350 54.894 0.456 RESID 78 (N): CB 37.864 37.864 38.885 -1.021 RESID 79 (A): N 121.741 121.741 122.853 -1.112 RESID 79 (A): HA 3.891 3.891 4.254 -0.363 RESID 79 (A): C 179.621 179.621 179.015 0.606 RESID 79 (A): CA 54.769 54.769 53.306 1.463 RESID 79 (A): CB 18.206 18.206 18.098 0.108 RESID 80 (Q): N 114.342 114.342 118.156 -3.814 RESID 80 (Q): HA 4.210 4.210 4.011 0.199 RESID 80 (Q): C 176.696 176.696 177.097 -0.401 RESID 80 (Q): CA 57.253 57.253 58.312 -1.059 RESID 80 (Q): CB 28.322 28.322 28.253 0.069 RESID 81 (K): N 116.226 116.226 117.387 -1.161 RESID 81 (K): HA 4.180 4.180 4.255 -0.075 RESID 81 (K): C 177.722 177.722 178.307 -0.585 RESID 81 (K): CA 56.848 56.848 57.780 -0.932 RESID 81 (K): CB 33.048 33.048 32.634 0.414 RESID 82 (V): N 120.163 120.163 120.357 -0.194 RESID 82 (V): HA 3.397 3.397 3.802 -0.405 RESID 82 (V): C 176.247 176.247 177.765 -1.518 RESID 82 (V): CA 67.258 67.258 66.484 0.774 RESID 82 (V): CB 31.085 31.085 31.381 -0.296 RESID 83 (K): N 120.728 120.728 119.452 1.276 RESID 83 (K): HA 4.158 4.158 4.264 -0.106 RESID 83 (K): C 174.594 174.594 175.854 -1.260 RESID 83 (K): CA 61.809 61.809 61.702 0.107 RESID 83 (K): CB 30.317 30.317 30.545 -0.228 RESID 84 (P): HA 4.350 4.350 4.673 -0.323 RESID 84 (P): C 179.998 179.998 178.793 1.205 RESID 84 (P): CA 65.813 65.813 65.477 0.336 RESID 84 (P): CB 30.283 30.283 31.482 -1.199 RESID 85 (L): N 120.765 120.765 119.076 1.689 RESID 85 (L): HA 3.918 3.918 3.699 0.219 RESID 85 (L): C 177.888 177.888 178.393 -0.505 RESID 85 (L): CA 58.005 58.005 57.565 0.440 RESID 85 (L): CB 42.101 42.101 40.824 1.277 RESID 86 (A): N 123.670 123.670 121.416 2.254 RESID 86 (A): HA 2.743 2.743 2.819 -0.076 RESID 86 (A): C 179.728 179.728 178.894 0.834 RESID 86 (A): CA 54.774 54.774 55.054 -0.280 RESID 86 (A): CB 19.072 19.072 17.988 1.084 RESID 87 (D): N 117.639 117.639 117.159 0.480 RESID 87 (D): HA 4.279 4.279 4.281 -0.002 RESID 87 (D): C 180.431 180.431 178.812 1.619 RESID 87 (D): CA 56.586 56.586 56.153 0.433 RESID 87 (D): CB 39.823 39.823 40.214 -0.391 RESID 88 (G): N 108.238 108.238 107.865 0.373 RESID 88 (G): C 175.216 175.216 175.939 -0.723 RESID 88 (G): CA 46.250 46.250 46.342 -0.092 RESID 89 (N): N 115.573 115.573 119.242 -3.669 RESID 89 (N): HA 4.602 4.602 4.528 0.074 RESID 89 (N): C 175.372 175.372 175.837 -0.465 RESID 89 (N): CA 53.360 53.360 53.717 -0.357 RESID 89 (N): CB 39.822 39.822 39.385 0.437 RESID 90 (G): N 109.618 109.618 107.128 2.490 RESID 90 (G): C 175.095 175.095 173.777 1.318 RESID 90 (G): CA 46.265 46.265 44.587 1.677 RESID 91 (W): N 117.678 117.678 121.722 -4.044 RESID 91 (W): HA 4.209 4.209 4.253 -0.044 RESID 91 (W): C 178.091 178.091 176.032 2.059 RESID 91 (W): CA 55.748 55.748 53.448 2.300 RESID 91 (W): CB 30.235 30.235 28.767 1.468 RESID 92 (E): N 120.230 120.230 125.356 -5.126 RESID 92 (E): HA 4.563 4.563 4.261 0.302 RESID 92 (E): C 176.086 176.086 174.872 1.214 RESID 92 (E): CA 54.856 54.856 55.453 -0.597 RESID 92 (E): CB 29.863 29.863 28.718 1.145 RESID 93 (Y): N 118.809 118.809 115.433 3.376 RESID 93 (Y): HA 4.594 4.594 4.779 -0.185 RESID 93 (Y): C 175.068 175.068 174.507 0.561 RESID 93 (Y): CA 53.914 53.914 55.857 -1.943 RESID 93 (Y): CB 38.532 38.532 39.394 -0.862 RESID 94 (E): N 124.019 124.019 121.642 2.377 RESID 94 (E): HA 4.679 4.679 4.633 0.046 RESID 94 (E): C 175.143 175.143 174.807 0.336 RESID 94 (E): CA 56.550 56.550 55.673 0.877 RESID 94 (E): CB 30.023 30.023 31.091 -1.068 RESID 95 (V): N 128.400 128.400 123.506 4.894 RESID 95 (V): HA 5.525 5.525 4.921 0.604 RESID 95 (V): C 175.119 175.119 174.370 0.749 RESID 95 (V): CA 60.741 60.741 61.239 -0.498 RESID 95 (V): CB 32.775 32.775 33.661 -0.886 RESID 96 (L): N 123.598 123.598 125.199 -1.601 RESID 96 (L): HA 4.937 4.937 4.997 -0.060 RESID 96 (L): C 175.463 175.463 175.179 0.284 RESID 96 (L): CA 52.474 52.474 53.745 -1.271 RESID 96 (L): CB 44.256 44.256 46.253 -1.997 RESID 97 (L): N 121.684 121.684 117.358 4.326 RESID 97 (L): HA 4.648 4.648 5.056 -0.408 RESID 97 (L): C 175.441 175.441 175.277 0.164 RESID 97 (L): CA 53.821 53.821 52.429 1.392 RESID 97 (L): CB 41.005 41.005 44.653 -3.647 RESID 98 (D): N 129.551 129.551 122.649 6.902 RESID 98 (D): HA 5.379 5.379 4.568 0.811 RESID 98 (D): C 179.146 179.146 175.720 3.426 RESID 98 (D): CA 52.501 52.501 55.404 -2.903 RESID 98 (D): CB 41.467 41.467 42.271 -0.804 RESID 99 (S): N 113.854 113.854 119.904 -6.050 RESID 99 (S): HA 4.478 4.478 4.746 -0.268 RESID 99 (S): C 174.906 174.906 174.611 0.295 RESID 99 (S): CA 60.337 60.337 57.077 3.260 RESID 99 (S): CB 63.159 63.159 63.519 -0.360 RESID 100 (N): N 117.706 117.706 116.607 1.099 RESID 100 (N): HA 5.128 5.128 4.895 0.233 RESID 100 (N): C 176.301 176.301 175.895 0.406 RESID 100 (N): CA 52.293 52.293 52.990 -0.697 RESID 100 (N): CB 40.019 40.019 40.615 -0.596 RESID 101 (G): N 109.370 109.370 107.855 1.515 RESID 101 (G): C 173.961 173.961 175.023 -1.062 RESID 101 (G): CA 46.247 46.247 45.788 0.460 RESID 102 (D): N 120.408 120.408 122.286 -1.878 RESID 102 (D): HA 4.358 4.358 4.539 -0.181 RESID 102 (D): C 179.226 179.226 177.409 1.817 RESID 102 (D): CA 57.949 57.949 57.344 0.605 RESID 102 (D): CB 41.956 41.956 40.828 1.129 RESID 103 (F): N 128.310 128.310 120.767 7.543 RESID 103 (F): HA 4.740 4.740 4.200 0.540 RESID 103 (F): C 177.159 177.159 176.426 0.733 RESID 103 (F): CA 58.179 58.179 61.587 -3.408 RESID 103 (F): CB 38.377 38.377 39.171 -0.794 RESID 104 (K): N 124.680 124.680 118.241 6.439 RESID 104 (K): HA 3.236 3.236 3.784 -0.548 RESID 104 (K): C 178.501 178.501 178.581 -0.080 RESID 104 (K): CA 59.627 59.627 59.456 0.171 RESID 104 (K): CB 31.783 31.783 31.827 -0.044 RESID 105 (R): N 117.225 117.225 120.279 -3.054 RESID 105 (R): HA 4.161 4.161 4.007 0.154 RESID 105 (R): C 180.709 180.709 178.367 2.342 RESID 105 (R): CA 59.540 59.540 58.762 0.778 RESID 105 (R): CB 30.477 30.477 30.178 0.298 RESID 106 (A): N 123.074 123.074 122.786 0.288 RESID 106 (A): HA 4.147 4.147 4.032 0.115 RESID 106 (A): C 178.968 178.968 179.471 -0.503 RESID 106 (A): CA 54.594 54.594 54.614 -0.020 RESID 106 (A): CB 18.287 18.287 18.658 -0.371 RESID 107 (M): N 113.426 113.426 113.157 0.269 RESID 107 (M): HA 4.282 4.282 4.246 0.036 RESID 107 (M): C 174.904 174.904 176.222 -1.318 RESID 107 (M): CA 53.563 53.563 54.425 -0.862 RESID 107 (M): CB 31.370 31.370 31.895 -0.525 RESID 108 (N): N 117.106 117.106 117.820 -0.714 RESID 108 (N): HA 4.214 4.214 4.378 -0.164 RESID 108 (N): C 174.393 174.393 173.973 0.420 RESID 108 (N): CA 53.938 53.938 53.536 0.402 RESID 108 (N): CB 37.254 37.254 37.051 0.203 RESID 109 (V): N 119.651 119.651 123.535 -3.884 RESID 109 (V): HA 3.726 3.726 4.127 -0.401 RESID 109 (V): C 175.377 175.377 175.827 -0.450 RESID 109 (V): CA 62.727 62.727 62.166 0.561 RESID 109 (V): CB 31.792 31.792 31.726 0.066 RESID 110 (S): N 122.808 122.808 122.643 0.165 RESID 110 (S): HA 4.316 4.316 4.231 0.085 RESID 110 (S): C 173.382 173.382 174.081 -0.699 RESID 110 (S): CA 57.741 57.741 60.841 -3.100 RESID 110 (S): CB 63.635 63.635 63.477 0.158 RESID 111 (L): N 123.879 123.879 121.136 2.743 RESID 111 (L): HA 4.345 4.345 4.491 -0.146 RESID 111 (L): C 175.207 175.207 175.133 0.074 RESID 111 (L): CA 55.023 55.023 53.555 1.468 RESID 111 (L): CB 43.342 43.342 44.340 -0.998 RESID 112 (I): N 112.832 112.832 122.477 -9.645 RESID 112 (I): HA 4.614 4.614 4.572 0.042 RESID 112 (I): C 173.913 173.913 174.724 -0.811 RESID 112 (I): CA 57.945 57.945 58.361 -0.416 RESID 112 (I): CB 39.832 39.832 37.594 2.238 RESID 113 (P): HA 4.619 4.619 5.040 -0.421 RESID 113 (P): C 174.724 174.724 175.443 -0.719 RESID 113 (P): CA 62.974 62.974 61.926 1.048 RESID 113 (P): CB 35.464 35.464 32.948 2.516 RESID 114 (A): N 126.123 126.123 121.561 4.562 RESID 114 (A): HA 5.169 5.169 4.811 0.358 RESID 114 (A): C 175.133 175.133 175.860 -0.727 RESID 114 (A): CA 51.816 51.816 50.693 1.123 RESID 114 (A): CB 22.527 22.527 22.552 -0.025 RESID 115 (V): N 121.347 121.347 120.666 0.681 RESID 115 (V): HA 5.587 5.587 5.253 0.334 RESID 115 (V): C 173.506 173.506 174.458 -0.952 RESID 115 (V): CA 60.027 60.027 60.318 -0.291 RESID 115 (V): CB 35.572 35.572 34.330 1.242 RESID 116 (F): N 122.258 122.258 126.425 -4.167 RESID 116 (F): HA 5.625 5.625 5.450 0.175 RESID 116 (F): C 175.842 175.842 175.040 0.802 RESID 116 (F): CA 55.997 55.997 56.614 -0.617 RESID 116 (F): CB 43.024 43.024 42.703 0.321 RESID 117 (I): N 119.538 119.538 123.943 -4.405 RESID 117 (I): HA 5.131 5.131 5.003 0.128 RESID 117 (I): C 174.029 174.029 174.979 -0.950 RESID 117 (I): CA 60.766 60.766 60.320 0.446 RESID 117 (I): CB 40.483 40.483 40.791 -0.308 RESID 118 (V): N 128.664 128.664 127.230 1.434 RESID 118 (V): HA 5.015 5.015 5.123 -0.108 RESID 118 (V): C 175.865 175.865 175.880 -0.015 RESID 118 (V): CA 59.452 59.452 60.827 -1.375 RESID 118 (V): CB 34.291 34.291 33.533 0.758 RESID 119 (D): N 125.150 125.150 128.060 -2.910 RESID 119 (D): HA 4.425 4.425 4.767 -0.342 RESID 119 (D): C 177.927 177.927 177.630 0.297 RESID 119 (D): CA 52.485 52.485 52.862 -0.377 RESID 119 (D): CB 41.767 41.767 42.384 -0.617 RESID 120 (G): N 105.476 105.476 105.508 -0.032 RESID 120 (G): C 173.647 173.647 175.318 -1.671 RESID 120 (G): CA 46.183 46.183 46.596 -0.413 RESID 121 (N): N 116.298 116.298 118.739 -2.441 RESID 121 (N): HA 4.928 4.928 4.544 0.384 RESID 121 (N): C 175.582 175.582 175.238 0.344 RESID 121 (N): CA 52.432 52.432 53.673 -1.241 RESID 121 (N): CB 39.681 39.681 39.143 0.538 RESID 122 (G): N 108.324 108.324 106.168 2.156 RESID 122 (G): C 173.243 173.243 173.743 -0.500 RESID 122 (G): CA 45.825 45.825 45.852 -0.028 RESID 123 (K): N 120.318 120.318 117.537 2.781 RESID 123 (K): HA 4.581 4.581 4.894 -0.313 RESID 123 (K): C 176.490 176.490 174.896 1.594 RESID 123 (K): CA 54.680 54.680 53.431 1.249 RESID 123 (K): CB 33.007 33.007 36.028 -3.021 RESID 124 (I): N 124.145 124.145 121.852 2.293 RESID 124 (I): HA 4.430 4.430 4.481 -0.051 RESID 124 (I): C 177.303 177.303 176.629 0.674 RESID 124 (I): CA 62.482 62.482 62.234 0.248 RESID 124 (I): CB 37.657 37.657 38.028 -0.371 RESID 125 (V): N 118.987 118.987 128.447 -9.460 RESID 125 (V): HA 4.653 4.653 4.066 0.587 RESID 125 (V): C 175.155 175.155 174.955 0.200 RESID 125 (V): CA 60.521 60.521 62.803 -2.282 RESID 125 (V): CB 32.977 32.977 33.361 -0.384 RESID 126 (Y): N 122.050 122.050 120.508 1.542 RESID 126 (Y): HA 4.816 4.816 4.694 0.122 RESID 126 (Y): C 172.978 172.978 173.148 -0.170 RESID 126 (Y): CA 57.932 57.932 56.912 1.020 RESID 126 (Y): CB 42.882 42.882 41.240 1.642 RESID 127 (N): N 124.458 124.458 126.699 -2.241 RESID 127 (N): HA 5.155 5.155 4.657 0.498 RESID 127 (N): C 172.175 172.175 172.940 -0.765 RESID 127 (N): CA 51.828 51.828 52.476 -0.648 RESID 127 (N): CB 42.736 42.736 40.602 2.134 RESID 128 (H): N 119.649 119.649 127.446 -7.797 RESID 128 (H): HA 4.472 4.472 4.686 -0.214 RESID 128 (H): C 173.291 173.291 173.305 -0.014 RESID 128 (H): CA 55.948 55.948 55.437 0.511 RESID 128 (H): CB 32.510 32.510 32.622 -0.112 RESID 129 (T): N 123.076 123.076 120.683 2.393 RESID 129 (T): HA 5.040 5.040 4.312 0.728 RESID 129 (T): C 174.065 174.065 173.633 0.432 RESID 129 (T): CA 60.620 60.620 61.014 -0.394 RESID 129 (T): CB 70.615 70.615 68.485 2.130 RESID 130 (G): N 109.396 109.396 114.155 -4.759 RESID 130 (G): C 172.612 172.612 172.638 -0.026 RESID 130 (G): CA 43.483 43.483 44.750 -1.267 RESID 131 (Y): N 118.589 118.589 119.568 -0.979 RESID 131 (Y): HA 4.931 4.931 5.062 -0.131 RESID 131 (Y): C 173.857 173.857 174.069 -0.212 RESID 131 (Y): CA 58.772 58.772 55.710 3.062 RESID 131 (Y): CB 41.992 41.992 41.065 0.927 RESID 132 (T): N 123.208 123.208 110.564 12.644 RESID 132 (T): HA 4.103 4.103 4.125 -0.022 RESID 132 (T): C 171.416 171.416 173.901 -2.485 RESID 132 (T): CA 59.561 59.561 62.020 -2.459 RESID 132 (T): CB 70.663 70.663 70.123 0.540 RESID 133 (E): N 123.118 123.118 120.871 2.247 RESID 133 (E): HA 3.809 3.809 4.641 -0.832 RESID 133 (E): C 177.347 177.347 176.166 1.181 RESID 133 (E): CA 58.737 58.737 56.740 1.997 RESID 133 (E): CB 29.157 29.157 31.018 -1.861 RESID 134 (G): N 114.665 114.665 112.977 1.688 RESID 134 (G): C 177.490 177.490 174.868 2.622 RESID 134 (G): CA 45.465 45.465 45.223 0.242 RESID 135 (G): N 110.541 110.541 107.658 2.883 RESID 135 (G): C 176.161 176.161 175.003 1.158 RESID 135 (G): CA 46.742 46.742 45.400 1.342 RESID 136 (E): N 123.528 123.528 121.504 2.024 RESID 136 (E): HA 4.413 4.413 3.924 0.489 RESID 136 (E): C 176.984 176.984 177.851 -0.867 RESID 136 (E): CA 58.956 58.956 58.722 0.234 RESID 136 (E): CB 27.378 27.378 28.465 -1.087 RESID 137 (A): N 124.957 124.957 121.697 3.260 RESID 137 (A): HA 4.289 4.289 4.041 0.248 RESID 137 (A): C 180.111 180.111 179.574 0.537 RESID 137 (A): CA 54.647 54.647 54.986 -0.339 RESID 137 (A): CB 18.355 18.355 18.316 0.039 RESID 138 (E): N 115.858 115.858 118.624 -2.766 RESID 138 (E): HA 3.891 3.891 3.906 -0.015 RESID 138 (E): C 178.320 178.320 178.774 -0.454 RESID 138 (E): CA 58.320 58.320 58.658 -0.338 RESID 138 (E): CB 29.997 29.997 29.237 0.760 RESID 139 (L): N 115.828 115.828 120.410 -4.582 RESID 139 (L): HA 3.639 3.639 3.816 -0.177 RESID 139 (L): C 177.861 177.861 178.944 -1.083 RESID 139 (L): CA 56.736 56.736 58.128 -1.392 RESID 139 (L): CB 41.191 41.191 41.585 -0.394 RESID 140 (I): N 115.259 115.259 119.070 -3.811 RESID 140 (I): HA 3.446 3.446 3.126 0.320 RESID 140 (I): C 176.085 176.085 177.034 -0.949 RESID 140 (I): CA 58.843 58.843 63.216 -4.373 RESID 140 (I): CB 36.427 36.427 37.694 -1.267 RESID 141 (K): N 123.581 123.581 120.289 3.292 RESID 141 (K): HA 3.828 3.828 3.711 0.117 RESID 141 (K): C 178.695 178.695 178.606 0.089 RESID 141 (K): CA 60.198 60.198 60.045 0.153 RESID 141 (K): CB 32.514 32.514 32.204 0.310 RESID 142 (K): N 117.930 117.930 118.928 -0.998 RESID 142 (K): HA 4.048 4.048 3.908 0.140 RESID 142 (K): C 178.607 178.607 178.875 -0.268 RESID 142 (K): CA 57.133 57.133 58.546 -1.413 RESID 142 (K): CB 30.271 30.271 31.706 -1.435 RESID 143 (V): N 118.802 118.802 119.756 -0.954 RESID 143 (V): HA 3.320 3.320 3.394 -0.074 RESID 143 (V): C 177.590 177.590 178.068 -0.478 RESID 143 (V): CA 67.448 67.448 66.370 1.078 RESID 143 (V): CB 31.302 31.302 31.002 0.300 RESID 144 (R): N 117.949 117.949 118.204 -0.255 RESID 144 (R): HA 3.708 3.708 3.845 -0.137 RESID 144 (R): C 178.924 178.924 178.760 0.164 RESID 144 (R): CA 60.256 60.256 57.953 2.303 RESID 144 (R): CB 30.220 30.220 29.196 1.024 RESID 145 (E): N 118.177 118.177 119.413 -1.236 RESID 145 (E): HA 3.988 3.988 3.964 0.024 RESID 145 (E): C 178.729 178.729 178.990 -0.261 RESID 145 (E): CA 58.947 58.947 58.721 0.226 RESID 145 (E): CB 29.598 29.598 28.927 0.671 RESID 146 (L): N 118.405 118.405 119.171 -0.766 RESID 146 (L): HA 4.201 4.201 4.009 0.192 RESID 146 (L): C 179.613 179.613 179.451 0.162 RESID 146 (L): CA 56.875 56.875 57.359 -0.484 RESID 146 (L): CB 42.336 42.336 41.629 0.707 RESID 147 (V): N 114.804 114.804 117.650 -2.846 RESID 147 (V): HA 4.144 4.144 3.604 0.540 RESID 147 (V): C 177.093 177.093 177.944 -0.851 RESID 147 (V): CA 63.374 63.374 65.229 -1.855 RESID 147 (V): CB 32.008 32.008 30.348 1.660 RESID 148 (K): N 121.535 121.535 120.677 0.858 RESID 148 (K): HA 4.152 4.152 3.605 0.547 RESID 148 (K): C 177.623 177.623 178.131 -0.508 RESID 148 (K): CA 57.966 57.966 59.343 -1.377 RESID 148 (K): CB 32.445 32.445 31.641 0.804 RESID 149 (E): N 119.742 119.742 118.517 1.225 RESID 149 (E): HA 4.235 4.235 4.110 0.125 RESID 149 (E): C 177.424 177.424 177.018 0.406 RESID 149 (E): CA 57.211 57.211 56.585 0.626 RESID 149 (E): CB 29.753 29.753 28.715 1.038 RESID 150 (G): N 108.215 108.215 106.228 1.987 RESID 150 (G): C 174.247 174.247 175.111 -0.864 RESID 150 (G): CA 45.477 45.477 46.012 -0.535 RESID 151 (H): N 117.714 117.714 118.702 -0.988 RESID 151 (H): C 174.561 174.561 174.594 -0.033 RESID 151 (H): CA 55.467 55.467 54.921 0.546 RESID 151 (H): CB 28.982 28.982 31.912 -2.930 RESID 155 (H): HA 4.652 4.652 4.334 0.318 RESID 155 (H): C 173.557 173.557 175.203 -1.646 RESID 155 (H): CA 55.602 55.602 57.924 -2.322 RESID 155 (H): CB 29.486 29.486 30.349 -0.863 N HA C CA CB H RESID 6 (Y): -0.476 -0.481 0.538 -0.383 -0.958 ----- RESID 7 (A): 7.158 -0.315 1.080 0.912 -1.940 ----- RESID 8 (Q): ----- 0.403 0.989 -1.398 2.347 ----- RESID 9 (L): -3.065 -0.432 -0.226 1.339 -0.673 ----- RESID 10 (P): ----- 0.091 -1.009 -0.284 0.446 ----- RESID 11 (A): -0.028 0.004 -1.871 -0.330 0.777 ----- RESID 12 (V): 2.928 -0.209 -0.686 0.642 -1.127 ----- RESID 13 (S): 2.921 0.462 -0.044 -0.750 -0.262 ----- RESID 14 (L): -0.188 0.304 0.865 -0.240 -2.853 ----- RESID 15 (K): -2.043 0.298 1.314 0.905 0.427 ----- RESID 16 (N): -7.173 0.508 1.631 -0.661 0.152 ----- RESID 17 (I): -2.343 0.206 0.238 0.864 1.004 ----- RESID 18 (E): -0.094 0.263 -0.502 -0.292 -0.475 ----- RESID 19 (G): -0.590 ----- 0.401 -0.028 ----- ----- RESID 20 (K): 1.131 -0.133 0.428 -0.108 -1.292 ----- RESID 21 (T): -1.244 -0.169 -0.521 0.308 0.534 ----- RESID 22 (V): 5.477 -0.440 -0.893 1.356 0.703 ----- RESID 23 (Q): -2.197 0.221 1.295 -1.717 -0.682 ----- RESID 24 (T): -0.671 -0.439 -1.943 0.093 -0.193 ----- RESID 25 (N): -6.782 0.110 -0.453 -1.280 -2.644 ----- RESID 26 (K): 2.465 0.006 0.260 -0.692 -0.286 ----- RESID 27 (L): -2.207 -0.071 0.314 0.080 0.242 ----- RESID 28 (E): -7.376 -0.290 -1.032 -0.285 0.708 ----- RESID 29 (N): -4.688 0.455 -0.403 -3.003 0.200 ----- RESID 30 (A): 3.516 -0.184 0.653 0.269 -2.631 ----- RESID 31 (G): -2.734 ----- 0.925 0.135 ----- ----- RESID 32 (K): -0.016 -0.059 0.052 1.078 -3.785 ----- RESID 33 (P): ----- 0.317 -1.504 0.000 0.480 ----- RESID 34 (M): -0.666 -0.158 -1.052 -0.564 0.233 ----- RESID 35 (I): 0.182 -0.254 -0.699 -0.491 0.542 ----- RESID 36 (I): -1.991 0.381 -0.551 -0.919 1.351 ----- RESID 37 (S): -1.843 0.339 0.257 -1.549 1.494 ----- RESID 38 (F): 0.900 0.203 0.481 -0.225 2.033 ----- RESID 39 (F): -0.162 0.500 -2.377 0.484 3.239 ----- RESID 40 (A): -2.824 0.046 0.963 0.282 2.469 ----- RESID 41 (T): 2.027 -0.346 -1.267 2.891 0.622 ----- RESID 42 (N): -6.174 0.327 0.271 -2.444 -0.394 ----- RESID 43 (C): 1.698 0.239 -0.008 -0.341 0.773 ----- RESID 44 (K): 4.554 -0.087 -0.483 1.480 -0.822 ----- RESID 45 (P): ----- -0.014 1.081 1.770 1.015 ----- RESID 46 (C): -3.664 -0.161 1.090 1.407 0.795 ----- RESID 47 (L): -2.839 -0.519 3.153 3.388 0.596 ----- RESID 48 (R): -2.651 -0.004 0.362 -0.030 -0.339 ----- RESID 49 (E): 0.299 -0.740 -0.942 0.292 -1.440 ----- RESID 50 (L): -5.545 -0.215 1.233 0.227 -0.411 ----- RESID 51 (K): 3.088 0.596 -1.343 -1.401 -0.083 ----- RESID 52 (A): 1.189 -0.217 1.838 0.354 -0.943 ----- RESID 53 (I): -1.717 0.082 -0.554 -0.146 0.913 ----- RESID 54 (Q): 5.225 -0.445 -1.021 1.060 -1.316 ----- RESID 55 (E): -4.139 -0.086 -0.594 -0.008 -0.186 ----- RESID 56 (V): -3.677 0.137 0.285 0.172 1.989 ----- RESID 57 (Y): 0.226 -0.189 0.364 -2.476 0.149 ----- RESID 58 (A): -0.646 0.211 1.431 0.152 -0.479 ----- RESID 59 (D): -0.425 0.023 0.375 -0.071 -1.360 ----- RESID 60 (W): 2.223 0.024 2.644 0.813 0.382 ----- RESID 61 (Q): 5.429 -0.309 1.501 3.437 2.073 ----- RESID 62 (D): 0.913 -0.108 0.364 0.582 -0.217 ----- RESID 63 (E): 2.179 -0.433 1.576 2.678 -0.913 ----- RESID 64 (T): -10.954 0.237 -0.209 -0.859 3.742 ----- RESID 65 (G): -0.320 ----- -0.828 -0.002 ----- ----- RESID 66 (V): 0.514 0.095 -5.307 -1.897 -0.563 ----- RESID 67 (R): -7.872 0.605 -2.105 0.698 1.327 ----- RESID 68 (L): 4.420 0.513 -1.070 0.876 1.772 ----- RESID 69 (I): 7.068 -0.228 -1.602 0.597 0.669 ----- RESID 70 (A): 1.130 0.228 -0.064 -1.272 -0.795 ----- RESID 71 (V): -2.929 -0.978 0.331 1.746 -3.958 ----- RESID 72 (S): -0.678 -0.981 0.226 0.076 -1.657 ----- RESID 73 (I): 4.473 0.644 0.758 -2.551 -0.603 ----- RESID 74 (D): 2.388 -0.513 -1.505 1.260 -0.915 ----- RESID 75 (E): 0.559 0.173 -0.317 -1.721 1.839 ----- RESID 76 (G): 1.025 ----- 1.358 -0.777 ----- ----- RESID 77 (Q): 6.800 0.165 0.479 -0.551 0.204 ----- RESID 78 (N): -0.388 -0.168 -0.197 0.456 -1.021 ----- RESID 79 (A): -1.112 -0.363 0.606 1.463 0.108 ----- RESID 80 (Q): -3.814 0.199 -0.401 -1.059 0.069 ----- RESID 81 (K): -1.161 -0.075 -0.585 -0.932 0.414 ----- RESID 82 (V): -0.194 -0.405 -1.518 0.774 -0.296 ----- RESID 83 (K): 1.276 -0.106 -1.260 0.107 -0.228 ----- RESID 84 (P): ----- -0.323 1.205 0.336 -1.199 ----- RESID 85 (L): 1.689 0.219 -0.505 0.440 1.277 ----- RESID 86 (A): 2.254 -0.076 0.834 -0.280 1.084 ----- RESID 87 (D): 0.480 -0.002 1.619 0.433 -0.391 ----- RESID 88 (G): 0.373 ----- -0.723 -0.092 ----- ----- RESID 89 (N): -3.669 0.074 -0.465 -0.357 0.437 ----- RESID 90 (G): 2.490 ----- 1.318 1.677 ----- ----- RESID 91 (W): -4.044 -0.044 2.059 2.300 1.468 ----- RESID 92 (E): -5.126 0.302 1.214 -0.597 1.145 ----- RESID 93 (Y): 3.376 -0.185 0.561 -1.943 -0.862 ----- RESID 94 (E): 2.377 0.046 0.336 0.877 -1.068 ----- RESID 95 (V): 4.894 0.604 0.749 -0.498 -0.886 ----- RESID 96 (L): -1.601 -0.060 0.284 -1.271 -1.997 ----- RESID 97 (L): 4.326 -0.408 0.164 1.392 -3.647 ----- RESID 98 (D): 6.902 0.811 3.426 -2.903 -0.804 ----- RESID 99 (S): -6.050 -0.268 0.295 3.260 -0.360 ----- RESID 100 (N): 1.099 0.233 0.406 -0.697 -0.596 ----- RESID 101 (G): 1.515 ----- -1.062 0.460 ----- ----- RESID 102 (D): -1.878 -0.181 1.817 0.605 1.129 ----- RESID 103 (F): 7.543 0.540 0.733 -3.408 -0.794 ----- RESID 104 (K): 6.439 -0.548 -0.080 0.171 -0.044 ----- RESID 105 (R): -3.054 0.154 2.342 0.778 0.298 ----- RESID 106 (A): 0.288 0.115 -0.503 -0.020 -0.371 ----- RESID 107 (M): 0.269 0.036 -1.318 -0.862 -0.525 ----- RESID 108 (N): -0.714 -0.164 0.420 0.402 0.203 ----- RESID 109 (V): -3.884 -0.401 -0.450 0.561 0.066 ----- RESID 110 (S): 0.165 0.085 -0.699 -3.100 0.158 ----- RESID 111 (L): 2.743 -0.146 0.074 1.468 -0.998 ----- RESID 112 (I): -9.645 0.042 -0.811 -0.416 2.238 ----- RESID 113 (P): ----- -0.421 -0.719 1.048 2.516 ----- RESID 114 (A): 4.562 0.358 -0.727 1.123 -0.025 ----- RESID 115 (V): 0.681 0.334 -0.952 -0.291 1.242 ----- RESID 116 (F): -4.167 0.175 0.802 -0.617 0.321 ----- RESID 117 (I): -4.405 0.128 -0.950 0.446 -0.308 ----- RESID 118 (V): 1.434 -0.108 -0.015 -1.375 0.758 ----- RESID 119 (D): -2.910 -0.342 0.297 -0.377 -0.617 ----- RESID 120 (G): -0.032 ----- -1.671 -0.413 ----- ----- RESID 121 (N): -2.441 0.384 0.344 -1.241 0.538 ----- RESID 122 (G): 2.156 ----- -0.500 -0.028 ----- ----- RESID 123 (K): 2.781 -0.313 1.594 1.249 -3.021 ----- RESID 124 (I): 2.293 -0.051 0.674 0.248 -0.371 ----- RESID 125 (V): -9.460 0.587 0.200 -2.282 -0.384 ----- RESID 126 (Y): 1.542 0.122 -0.170 1.020 1.642 ----- RESID 127 (N): -2.241 0.498 -0.765 -0.648 2.134 ----- RESID 128 (H): -7.797 -0.214 -0.014 0.511 -0.112 ----- RESID 129 (T): 2.393 0.728 0.432 -0.394 2.130 ----- RESID 130 (G): -4.759 ----- -0.026 -1.267 ----- ----- RESID 131 (Y): -0.979 -0.131 -0.212 3.062 0.927 ----- RESID 132 (T): 12.644 -0.022 -2.485 -2.459 0.540 ----- RESID 133 (E): 2.247 -0.832 1.181 1.997 -1.861 ----- RESID 134 (G): 1.688 ----- 2.622 0.242 ----- ----- RESID 135 (G): 2.883 ----- 1.158 1.342 ----- ----- RESID 136 (E): 2.024 0.489 -0.867 0.234 -1.087 ----- RESID 137 (A): 3.260 0.248 0.537 -0.339 0.039 ----- RESID 138 (E): -2.766 -0.015 -0.454 -0.338 0.760 ----- RESID 139 (L): -4.582 -0.177 -1.083 -1.392 -0.394 ----- RESID 140 (I): -3.811 0.320 -0.949 -4.373 -1.267 ----- RESID 141 (K): 3.292 0.117 0.089 0.153 0.310 ----- RESID 142 (K): -0.998 0.140 -0.268 -1.413 -1.435 ----- RESID 143 (V): -0.954 -0.074 -0.478 1.078 0.300 ----- RESID 144 (R): -0.255 -0.137 0.164 2.303 1.024 ----- RESID 145 (E): -1.236 0.024 -0.261 0.226 0.671 ----- RESID 146 (L): -0.766 0.192 0.162 -0.484 0.707 ----- RESID 147 (V): -2.846 0.540 -0.851 -1.855 1.660 ----- RESID 148 (K): 0.858 0.547 -0.508 -1.377 0.804 ----- RESID 149 (E): 1.225 0.125 0.406 0.626 1.038 ----- RESID 150 (G): 1.987 ----- -0.864 -0.535 ----- ----- RESID 151 (H): -0.988 ----- -0.033 0.546 -2.930 ----- RESID 155 (H): ----- 0.318 -1.646 -2.322 -0.863 ----- DATA CS_STAT_INFO N RMS: 3.745 ppm Count: 141 Average Difference: 0.232 +/- 3.752 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 147 Average Difference: -0.038 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 148 Average Difference: -0.016 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 148 Average Difference: 0.040 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 135 Average Difference: -0.014 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 118.648 -3.707 RESID 5 (T): HA 4.198 4.198 4.536 -0.338 RESID 5 (T): C 174.003 174.003 173.620 0.383 RESID 5 (T): CA 61.656 61.656 63.168 -1.512 RESID 5 (T): CB 69.504 69.504 67.879 1.625 RESID 6 (Y): N 122.062 122.062 126.126 -4.064 RESID 6 (Y): HA 4.728 4.728 4.494 0.234 RESID 6 (Y): C 175.518 175.518 175.924 -0.406 RESID 6 (Y): CA 57.113 57.113 60.146 -3.033 RESID 6 (Y): CB 39.272 39.272 39.822 -0.550 RESID 7 (A): N 124.450 124.450 116.480 7.970 RESID 7 (A): HA 4.423 4.423 4.382 0.041 RESID 7 (A): C 176.982 176.982 176.063 0.919 RESID 7 (A): CA 52.262 52.262 52.488 -0.226 RESID 7 (A): CB 19.732 19.732 19.675 0.057 RESID 8 (Q): HA 4.696 4.696 3.989 0.707 RESID 8 (Q): C 175.508 175.508 174.445 1.063 RESID 8 (Q): CA 54.588 54.588 56.681 -2.093 RESID 8 (Q): CB 29.593 29.593 26.685 2.908 RESID 9 (L): N 122.487 122.487 118.767 3.720 RESID 9 (L): HA 4.474 4.474 4.718 -0.244 RESID 9 (L): C 174.640 174.640 174.972 -0.332 RESID 9 (L): CA 53.028 53.028 52.057 0.971 RESID 9 (L): CB 42.414 42.414 42.520 -0.106 RESID 10 (P): HA 4.472 4.472 4.375 0.097 RESID 10 (P): C 174.783 174.783 175.822 -1.039 RESID 10 (P): CA 62.210 62.210 62.698 -0.488 RESID 10 (P): CB 32.821 32.821 32.419 0.402 RESID 11 (A): N 124.416 124.416 125.106 -0.690 RESID 11 (A): HA 4.224 4.224 4.306 -0.082 RESID 11 (A): C 174.909 174.909 177.084 -2.175 RESID 11 (A): CA 52.203 52.203 52.039 0.164 RESID 11 (A): CB 18.839 18.839 18.099 0.740 RESID 12 (V): N 125.077 125.077 123.322 1.755 RESID 12 (V): HA 4.223 4.223 4.324 -0.101 RESID 12 (V): C 174.158 174.158 175.091 -0.933 RESID 12 (V): CA 60.890 60.890 60.875 0.015 RESID 12 (V): CB 35.093 35.093 35.182 -0.089 RESID 13 (S): N 121.215 121.215 122.476 -1.261 RESID 13 (S): HA 5.237 5.237 4.656 0.581 RESID 13 (S): C 173.359 173.359 174.223 -0.864 RESID 13 (S): CA 57.182 57.182 58.005 -0.823 RESID 13 (S): CB 63.568 63.568 62.841 0.727 RESID 14 (L): N 125.354 125.354 124.449 0.905 RESID 14 (L): HA 4.894 4.894 4.648 0.246 RESID 14 (L): C 175.011 175.011 175.929 -0.918 RESID 14 (L): CA 53.484 53.484 53.340 0.144 RESID 14 (L): CB 44.239 44.239 45.202 -0.963 RESID 15 (K): N 118.560 118.560 118.801 -0.241 RESID 15 (K): HA 5.383 5.383 5.072 0.311 RESID 15 (K): C 176.965 176.965 176.277 0.688 RESID 15 (K): CA 54.561 54.561 53.923 0.638 RESID 15 (K): CB 35.204 35.204 33.939 1.265 RESID 16 (N): N 116.960 116.960 120.981 -4.021 RESID 16 (N): HA 5.680 5.680 5.391 0.289 RESID 16 (N): C 179.104 179.104 177.778 1.326 RESID 16 (N): CA 50.405 50.405 51.608 -1.203 RESID 16 (N): CB 40.083 40.083 40.938 -0.855 RESID 17 (I): N 111.601 111.601 113.802 -2.201 RESID 17 (I): HA 4.190 4.190 3.926 0.264 RESID 17 (I): C 176.273 176.273 177.455 -1.182 RESID 17 (I): CA 64.251 64.251 64.255 -0.004 RESID 17 (I): CB 38.499 38.499 37.485 1.014 RESID 18 (E): N 118.992 118.992 121.132 -2.140 RESID 18 (E): HA 4.503 4.503 4.181 0.322 RESID 18 (E): C 176.758 176.758 177.370 -0.612 RESID 18 (E): CA 55.977 55.977 56.802 -0.825 RESID 18 (E): CB 29.435 29.435 30.093 -0.658 RESID 19 (G): N 107.086 107.086 107.722 -0.636 RESID 19 (G): C 174.212 174.212 173.084 1.128 RESID 19 (G): CA 45.220 45.220 45.267 -0.047 RESID 20 (K): N 122.194 122.194 119.658 2.536 RESID 20 (K): HA 4.441 4.441 4.557 -0.116 RESID 20 (K): C 176.018 176.018 175.575 0.443 RESID 20 (K): CA 54.990 54.990 54.888 0.102 RESID 20 (K): CB 33.152 33.152 34.218 -1.066 RESID 21 (T): N 119.472 119.472 121.947 -2.475 RESID 21 (T): HA 4.480 4.480 4.683 -0.203 RESID 21 (T): C 173.994 173.994 174.312 -0.318 RESID 21 (T): CA 63.904 63.904 63.698 0.206 RESID 21 (T): CB 69.032 69.032 68.661 0.371 RESID 22 (V): N 129.625 129.625 124.992 4.633 RESID 22 (V): HA 4.157 4.157 4.564 -0.407 RESID 22 (V): C 173.673 173.673 174.328 -0.655 RESID 22 (V): CA 61.070 61.070 59.687 1.383 RESID 22 (V): CB 35.139 35.139 34.082 1.057 RESID 23 (Q): N 123.684 123.684 126.115 -2.431 RESID 23 (Q): HA 5.055 5.055 5.037 0.018 RESID 23 (Q): C 179.045 179.045 177.831 1.214 RESID 23 (Q): CA 53.588 53.588 55.242 -1.654 RESID 23 (Q): CB 29.296 29.296 29.931 -0.635 RESID 24 (T): N 117.201 117.201 118.920 -1.719 RESID 24 (T): HA 3.470 3.470 3.967 -0.497 RESID 24 (T): C 174.482 174.482 176.543 -2.061 RESID 24 (T): CA 65.770 65.770 66.202 -0.432 RESID 24 (T): CB 68.375 68.375 68.720 -0.345 RESID 25 (N): N 113.441 113.441 118.591 -5.150 RESID 25 (N): HA 4.501 4.501 4.549 -0.048 RESID 25 (N): C 174.968 174.968 175.379 -0.411 RESID 25 (N): CA 54.142 54.142 54.205 -0.063 RESID 25 (N): CB 35.940 35.940 38.219 -2.279 RESID 26 (K): N 118.724 118.724 115.786 2.938 RESID 26 (K): HA 4.321 4.321 4.571 -0.250 RESID 26 (K): C 176.470 176.470 176.909 -0.439 RESID 26 (K): CA 54.116 54.116 55.145 -1.029 RESID 26 (K): CB 31.801 31.801 32.235 -0.434 RESID 27 (L): N 122.384 122.384 122.069 0.315 RESID 27 (L): HA 4.315 4.315 4.179 0.136 RESID 27 (L): C 175.735 175.735 176.846 -1.111 RESID 27 (L): CA 55.190 55.190 56.365 -1.175 RESID 27 (L): CB 42.438 42.438 42.669 -0.231 RESID 28 (E): N 118.714 118.714 115.773 2.941 RESID 28 (E): HA 4.654 4.654 4.003 0.651 RESID 28 (E): C 175.004 175.004 175.604 -0.600 RESID 28 (E): CA 55.033 55.033 57.074 -2.041 RESID 28 (E): CB 32.471 32.471 27.442 5.029 RESID 29 (N): N 118.958 118.958 121.945 -2.987 RESID 29 (N): HA 5.039 5.039 4.499 0.540 RESID 29 (N): C 175.106 175.106 174.999 0.107 RESID 29 (N): CA 52.172 52.172 55.975 -3.803 RESID 29 (N): CB 39.065 39.065 38.954 0.111 RESID 30 (A): N 122.943 122.943 117.963 4.980 RESID 30 (A): HA 4.118 4.118 4.422 -0.304 RESID 30 (A): C 177.089 177.089 176.482 0.607 RESID 30 (A): CA 53.000 53.000 52.315 0.685 RESID 30 (A): CB 17.193 17.193 18.829 -1.636 RESID 31 (G): N 104.221 104.221 106.990 -2.769 RESID 31 (G): C 174.353 174.353 173.725 0.628 RESID 31 (G): CA 45.678 45.678 45.621 0.057 RESID 32 (K): N 121.270 121.270 119.912 1.358 RESID 32 (K): HA 4.887 4.887 4.859 0.028 RESID 32 (K): C 174.197 174.197 174.571 -0.374 RESID 32 (K): CA 53.231 53.231 52.132 1.099 RESID 32 (K): CB 30.987 30.987 33.325 -2.338 RESID 33 (P): HA 4.676 4.676 4.519 0.157 RESID 33 (P): C 174.627 174.627 176.048 -1.421 RESID 33 (P): CA 63.060 63.060 63.127 -0.067 RESID 33 (P): CB 32.887 32.887 32.217 0.670 RESID 34 (M): N 116.539 116.539 118.127 -1.588 RESID 34 (M): HA 5.257 5.257 5.590 -0.333 RESID 34 (M): C 174.180 174.180 175.452 -1.272 RESID 34 (M): CA 54.260 54.260 54.335 -0.075 RESID 34 (M): CB 38.346 38.346 37.557 0.789 RESID 35 (I): N 121.194 121.194 120.701 0.493 RESID 35 (I): HA 4.940 4.940 5.059 -0.119 RESID 35 (I): C 174.248 174.248 175.095 -0.847 RESID 35 (I): CA 59.828 59.828 60.373 -0.545 RESID 35 (I): CB 41.280 41.280 40.649 0.631 RESID 36 (I): N 127.373 127.373 129.356 -1.983 RESID 36 (I): HA 5.200 5.200 4.818 0.382 RESID 36 (I): C 175.165 175.165 175.783 -0.618 RESID 36 (I): CA 59.667 59.667 60.554 -0.888 RESID 36 (I): CB 40.323 40.323 39.053 1.270 RESID 37 (S): N 121.610 121.610 123.173 -1.563 RESID 37 (S): HA 5.641 5.641 5.242 0.399 RESID 37 (S): C 174.154 174.154 173.806 0.348 RESID 37 (S): CA 56.105 56.105 57.570 -1.465 RESID 37 (S): CB 65.770 65.770 64.241 1.529 RESID 38 (F): N 127.399 127.399 125.997 1.402 RESID 38 (F): HA 5.611 5.611 5.305 0.306 RESID 38 (F): C 176.193 176.193 175.612 0.581 RESID 38 (F): CA 57.822 57.822 57.814 0.008 RESID 38 (F): CB 41.772 41.772 39.795 1.976 RESID 39 (F): N 121.140 121.140 121.086 0.054 RESID 39 (F): HA 5.665 5.665 5.168 0.497 RESID 39 (F): C 170.599 170.599 172.857 -2.258 RESID 39 (F): CA 55.882 55.882 55.476 0.406 RESID 39 (F): CB 44.802 44.802 41.681 3.121 RESID 40 (A): N 118.751 118.751 120.853 -2.102 RESID 40 (A): HA 4.700 4.700 4.628 0.072 RESID 40 (A): C 178.955 178.955 178.611 0.344 RESID 40 (A): CA 50.903 50.903 50.410 0.493 RESID 40 (A): CB 23.212 23.212 21.460 1.752 RESID 41 (T): N 114.549 114.549 115.022 -0.473 RESID 41 (T): HA 3.962 3.962 4.395 -0.433 RESID 41 (T): C 174.103 174.103 174.961 -0.858 RESID 41 (T): CA 65.436 65.436 64.616 0.820 RESID 41 (T): CB 69.548 69.548 68.856 0.692 RESID 42 (N): N 114.680 114.680 118.750 -4.070 RESID 42 (N): HA 4.836 4.836 4.795 0.041 RESID 42 (N): C 174.368 174.368 174.540 -0.172 RESID 42 (N): CA 51.669 51.669 52.347 -0.679 RESID 42 (N): CB 37.433 37.433 37.773 -0.340 RESID 43 (C): N 120.986 120.986 120.006 0.980 RESID 43 (C): HA 4.911 4.911 4.630 0.281 RESID 43 (C): C 174.842 174.842 174.401 0.441 RESID 43 (C): CA 57.422 57.422 58.624 -1.202 RESID 43 (C): CB 27.235 27.235 30.018 -2.783 RESID 44 (K): N 128.940 128.940 125.979 2.961 RESID 44 (K): HA 4.157 4.157 4.521 -0.364 RESID 44 (K): C 176.206 176.206 176.572 -0.366 RESID 44 (K): CA 62.084 62.084 59.253 2.831 RESID 44 (K): CB 29.683 29.683 31.177 -1.494 RESID 45 (P): HA 4.393 4.393 4.342 0.051 RESID 45 (P): C 178.595 178.595 177.556 1.039 RESID 45 (P): CA 66.743 66.743 64.827 1.916 RESID 45 (P): CB 31.915 31.915 31.204 0.711 RESID 46 (C): N 110.156 110.156 116.805 -6.649 RESID 46 (C): HA 4.141 4.141 4.270 -0.129 RESID 46 (C): C 176.624 176.624 175.364 1.260 RESID 46 (C): CA 62.413 62.413 59.576 2.837 RESID 46 (C): CB 28.616 28.616 26.937 1.679 RESID 47 (L): N 119.607 119.607 121.768 -2.161 RESID 47 (L): HA 4.037 4.037 4.377 -0.340 RESID 47 (L): C 179.949 179.949 176.527 3.422 RESID 47 (L): CA 57.560 57.560 53.898 3.662 RESID 47 (L): CB 40.141 40.141 39.306 0.835 RESID 48 (R): N 120.141 120.141 122.149 -2.008 RESID 48 (R): HA 4.060 4.060 3.980 0.080 RESID 48 (R): C 178.718 178.718 177.495 1.223 RESID 48 (R): CA 59.030 59.030 59.358 -0.327 RESID 48 (R): CB 29.563 29.563 29.718 -0.155 RESID 49 (E): N 120.590 120.590 118.825 1.765 RESID 49 (E): HA 3.322 3.322 4.313 -0.991 RESID 49 (E): C 177.497 177.497 178.224 -0.727 RESID 49 (E): CA 59.449 59.449 59.563 -0.114 RESID 49 (E): CB 26.739 26.739 29.000 -2.261 RESID 50 (L): N 116.601 116.601 120.998 -4.397 RESID 50 (L): HA 3.590 3.590 3.883 -0.293 RESID 50 (L): C 179.717 179.717 178.552 1.165 RESID 50 (L): CA 57.860 57.860 57.497 0.363 RESID 50 (L): CB 41.009 41.009 41.437 -0.428 RESID 51 (K): N 122.801 122.801 119.534 3.267 RESID 51 (K): HA 4.392 4.392 3.836 0.556 RESID 51 (K): C 177.296 177.296 178.537 -1.241 RESID 51 (K): CA 58.552 58.552 60.059 -1.507 RESID 51 (K): CB 32.238 32.238 32.356 -0.118 RESID 52 (A): N 123.142 123.142 121.976 1.166 RESID 52 (A): HA 4.076 4.076 4.001 0.075 RESID 52 (A): C 181.819 181.819 179.778 2.041 RESID 52 (A): CA 55.114 55.114 55.101 0.013 RESID 52 (A): CB 17.495 17.495 18.365 -0.870 RESID 53 (I): N 115.928 115.928 118.228 -2.300 RESID 53 (I): HA 3.003 3.003 2.957 0.046 RESID 53 (I): C 176.831 176.831 177.702 -0.871 RESID 53 (I): CA 64.313 64.313 64.207 0.106 RESID 53 (I): CB 38.145 38.145 37.465 0.680 RESID 54 (Q): N 122.246 122.246 118.468 3.778 RESID 54 (Q): HA 3.582 3.582 4.014 -0.432 RESID 54 (Q): C 178.015 178.015 179.196 -1.181 RESID 54 (Q): CA 59.441 59.441 58.762 0.679 RESID 54 (Q): CB 27.434 27.434 28.235 -0.801 RESID 55 (E): N 114.946 114.946 118.686 -3.740 RESID 55 (E): HA 4.064 4.064 4.150 -0.086 RESID 55 (E): C 177.541 177.541 178.353 -0.812 RESID 55 (E): CA 58.736 58.736 58.882 -0.146 RESID 55 (E): CB 29.914 29.914 29.857 0.057 RESID 56 (V): N 107.956 107.956 111.222 -3.266 RESID 56 (V): HA 4.623 4.623 4.397 0.226 RESID 56 (V): C 175.949 175.949 175.782 0.167 RESID 56 (V): CA 60.472 60.472 60.502 -0.029 RESID 56 (V): CB 33.482 33.482 31.474 2.008 RESID 57 (Y): N 124.202 124.202 123.849 0.353 RESID 57 (Y): HA 3.647 3.647 3.769 -0.122 RESID 57 (Y): C 176.660 176.660 176.029 0.631 RESID 57 (Y): CA 60.783 60.783 62.921 -2.138 RESID 57 (Y): CB 38.649 38.649 38.346 0.302 RESID 58 (A): N 119.802 119.802 120.745 -0.943 RESID 58 (A): HA 4.088 4.088 3.855 0.233 RESID 58 (A): C 180.596 180.596 179.312 1.284 RESID 58 (A): CA 55.189 55.189 55.329 -0.140 RESID 58 (A): CB 17.417 17.417 17.764 -0.347 RESID 59 (D): N 118.866 118.866 119.251 -0.385 RESID 59 (D): HA 4.505 4.505 4.473 0.032 RESID 59 (D): C 179.159 179.159 178.340 0.819 RESID 59 (D): CA 57.203 57.203 57.551 -0.348 RESID 59 (D): CB 39.640 39.640 40.956 -1.316 RESID 60 (W): N 121.893 121.893 119.606 2.287 RESID 60 (W): HA 4.473 4.473 4.401 0.072 RESID 60 (W): C 181.140 181.140 178.873 2.267 RESID 60 (W): CA 59.403 59.403 57.989 1.413 RESID 60 (W): CB 29.213 29.213 28.694 0.519 RESID 61 (Q): N 121.783 121.783 117.162 4.621 RESID 61 (Q): HA 3.835 3.835 3.967 -0.132 RESID 61 (Q): C 179.025 179.025 178.942 0.083 RESID 61 (Q): CA 60.916 60.916 58.378 2.538 RESID 61 (Q): CB 29.891 29.891 27.820 2.071 RESID 62 (D): N 121.548 121.548 119.389 2.159 RESID 62 (D): HA 4.355 4.355 4.407 -0.052 RESID 62 (D): C 177.472 177.472 176.942 0.530 RESID 62 (D): CA 57.449 57.449 56.896 0.553 RESID 62 (D): CB 41.009 41.009 41.039 -0.030 RESID 63 (E): N 115.417 115.417 117.419 -2.002 RESID 63 (E): HA 4.121 4.121 4.364 -0.243 RESID 63 (E): C 178.265 178.265 177.863 0.402 RESID 63 (E): CA 58.988 58.988 57.521 1.467 RESID 63 (E): CB 30.924 30.924 30.719 0.205 RESID 64 (T): N 103.005 103.005 113.304 -10.299 RESID 64 (T): HA 4.579 4.579 4.238 0.341 RESID 64 (T): C 175.048 175.048 175.819 -0.771 RESID 64 (T): CA 62.248 62.248 62.918 -0.670 RESID 64 (T): CB 73.620 73.620 69.384 4.236 RESID 65 (G): N 110.471 110.471 110.102 0.369 RESID 65 (G): C 173.734 173.734 174.297 -0.563 RESID 65 (G): CA 45.675 45.675 45.296 0.379 RESID 66 (V): N 119.619 119.619 119.262 0.357 RESID 66 (V): HA 4.160 4.160 4.177 -0.017 RESID 66 (V): C 170.844 170.844 175.908 -5.064 RESID 66 (V): CA 60.981 60.981 63.522 -2.541 RESID 66 (V): CB 31.653 31.653 32.727 -1.074 RESID 67 (R): N 120.403 120.403 127.241 -6.838 RESID 67 (R): HA 5.238 5.238 4.875 0.363 RESID 67 (R): C 173.220 173.220 175.144 -1.924 RESID 67 (R): CA 53.925 53.925 52.990 0.934 RESID 67 (R): CB 33.804 33.804 32.974 0.830 RESID 68 (L): N 126.577 126.577 121.706 4.871 RESID 68 (L): HA 5.459 5.459 5.107 0.352 RESID 68 (L): C 174.636 174.636 175.654 -1.018 RESID 68 (L): CA 54.601 54.601 53.569 1.032 RESID 68 (L): CB 45.216 45.216 44.010 1.206 RESID 69 (I): N 129.905 129.905 122.303 7.602 RESID 69 (I): HA 4.640 4.640 4.749 -0.109 RESID 69 (I): C 173.065 173.065 174.794 -1.729 RESID 69 (I): CA 60.414 60.414 59.957 0.457 RESID 69 (I): CB 40.067 40.067 39.052 1.015 RESID 70 (A): N 133.029 133.029 131.867 1.162 RESID 70 (A): HA 5.036 5.036 4.889 0.147 RESID 70 (A): C 175.375 175.375 175.396 -0.021 RESID 70 (A): CA 49.500 49.500 50.875 -1.375 RESID 70 (A): CB 19.405 19.405 20.468 -1.063 RESID 71 (V): N 123.813 123.813 126.223 -2.410 RESID 71 (V): HA 4.482 4.482 5.429 -0.947 RESID 71 (V): C 174.367 174.367 174.105 0.262 RESID 71 (V): CA 60.779 60.779 58.512 2.267 RESID 71 (V): CB 32.666 32.666 36.337 -3.671 RESID 72 (S): N 122.517 122.517 123.096 -0.579 RESID 72 (S): HA 3.865 3.865 4.529 -0.664 RESID 72 (S): C 176.426 176.426 176.160 0.266 RESID 72 (S): CA 56.172 56.172 56.772 -0.600 RESID 72 (S): CB 62.901 62.901 64.255 -1.354 RESID 73 (I): N 119.576 119.576 116.009 3.567 RESID 73 (I): HA 4.868 4.868 4.224 0.644 RESID 73 (I): C 176.271 176.271 175.310 0.961 RESID 73 (I): CA 60.100 60.100 62.366 -2.266 RESID 73 (I): CB 37.197 37.197 37.608 -0.411 RESID 74 (D): N 123.410 123.410 121.420 1.990 RESID 74 (D): HA 4.199 4.199 4.634 -0.435 RESID 74 (D): C 174.491 174.491 176.215 -1.724 RESID 74 (D): CA 55.760 55.760 53.079 2.681 RESID 74 (D): CB 41.437 41.437 41.054 0.383 RESID 75 (E): N 120.980 120.980 119.510 1.470 RESID 75 (E): HA 4.682 4.682 4.607 0.075 RESID 75 (E): C 177.980 177.980 178.730 -0.750 RESID 75 (E): CA 55.019 55.019 56.429 -1.410 RESID 75 (E): CB 32.472 32.472 31.190 1.282 RESID 76 (G): N 109.958 109.958 108.832 1.126 RESID 76 (G): C 177.210 177.210 175.571 1.639 RESID 76 (G): CA 46.652 46.652 47.569 -0.917 RESID 77 (Q): N 125.703 125.703 120.227 5.476 RESID 77 (Q): HA 4.196 4.196 4.208 -0.012 RESID 77 (Q): C 178.298 178.298 178.344 -0.046 RESID 77 (Q): CA 57.869 57.869 58.481 -0.612 RESID 77 (Q): CB 28.126 28.126 26.749 1.377 RESID 78 (N): N 117.664 117.664 121.076 -3.412 RESID 78 (N): HA 4.453 4.453 4.562 -0.109 RESID 78 (N): C 177.115 177.115 177.003 0.112 RESID 78 (N): CA 55.350 55.350 55.995 -0.645 RESID 78 (N): CB 37.864 37.864 38.174 -0.310 RESID 79 (A): N 121.741 121.741 121.701 0.040 RESID 79 (A): HA 3.891 3.891 4.246 -0.355 RESID 79 (A): C 179.621 179.621 178.939 0.682 RESID 79 (A): CA 54.769 54.769 53.371 1.398 RESID 79 (A): CB 18.206 18.206 18.164 0.042 RESID 80 (Q): N 114.342 114.342 118.712 -4.370 RESID 80 (Q): HA 4.210 4.210 4.064 0.146 RESID 80 (Q): C 176.696 176.696 177.414 -0.718 RESID 80 (Q): CA 57.253 57.253 58.194 -0.941 RESID 80 (Q): CB 28.322 28.322 28.440 -0.118 RESID 81 (K): N 116.226 116.226 119.105 -2.879 RESID 81 (K): HA 4.180 4.180 4.291 -0.111 RESID 81 (K): C 177.722 177.722 177.654 0.068 RESID 81 (K): CA 56.848 56.848 57.625 -0.777 RESID 81 (K): CB 33.048 33.048 32.996 0.052 RESID 82 (V): N 120.163 120.163 120.773 -0.610 RESID 82 (V): HA 3.397 3.397 3.829 -0.432 RESID 82 (V): C 176.247 176.247 177.845 -1.598 RESID 82 (V): CA 67.258 67.258 66.566 0.693 RESID 82 (V): CB 31.085 31.085 31.363 -0.278 RESID 83 (K): N 120.728 120.728 119.193 1.535 RESID 83 (K): HA 4.158 4.158 4.134 0.024 RESID 83 (K): C 174.594 174.594 176.505 -1.911 RESID 83 (K): CA 61.809 61.809 61.915 -0.106 RESID 83 (K): CB 30.317 30.317 30.329 -0.012 RESID 84 (P): HA 4.350 4.350 4.204 0.146 RESID 84 (P): C 179.998 179.998 178.385 1.613 RESID 84 (P): CA 65.813 65.813 65.635 0.178 RESID 84 (P): CB 30.283 30.283 31.165 -0.882 RESID 85 (L): N 120.765 120.765 119.243 1.522 RESID 85 (L): HA 3.918 3.918 3.755 0.163 RESID 85 (L): C 177.888 177.888 178.386 -0.498 RESID 85 (L): CA 58.005 58.005 57.573 0.432 RESID 85 (L): CB 42.101 42.101 41.032 1.069 RESID 86 (A): N 123.670 123.670 121.270 2.400 RESID 86 (A): HA 2.743 2.743 3.136 -0.393 RESID 86 (A): C 179.728 179.728 179.273 0.455 RESID 86 (A): CA 54.774 54.774 54.993 -0.219 RESID 86 (A): CB 19.072 19.072 17.895 1.177 RESID 87 (D): N 117.639 117.639 119.012 -1.373 RESID 87 (D): HA 4.279 4.279 4.231 0.048 RESID 87 (D): C 180.431 180.431 178.643 1.788 RESID 87 (D): CA 56.586 56.586 57.170 -0.584 RESID 87 (D): CB 39.823 39.823 40.694 -0.870 RESID 88 (G): N 108.238 108.238 106.772 1.466 RESID 88 (G): C 175.216 175.216 176.271 -1.055 RESID 88 (G): CA 46.250 46.250 46.273 -0.022 RESID 89 (N): N 115.573 115.573 118.996 -3.423 RESID 89 (N): HA 4.602 4.602 4.386 0.216 RESID 89 (N): C 175.372 175.372 176.183 -0.811 RESID 89 (N): CA 53.360 53.360 53.550 -0.190 RESID 89 (N): CB 39.822 39.822 38.548 1.274 RESID 90 (G): N 109.618 109.618 105.671 3.947 RESID 90 (G): C 175.095 175.095 173.906 1.189 RESID 90 (G): CA 46.265 46.265 44.566 1.699 RESID 91 (W): N 117.678 117.678 121.506 -3.828 RESID 91 (W): HA 4.209 4.209 4.056 0.153 RESID 91 (W): C 178.091 178.091 176.165 1.926 RESID 91 (W): CA 55.748 55.748 53.724 2.024 RESID 91 (W): CB 30.235 30.235 27.741 2.494 RESID 92 (E): N 120.230 120.230 125.929 -5.699 RESID 92 (E): HA 4.563 4.563 4.141 0.422 RESID 92 (E): C 176.086 176.086 175.101 0.985 RESID 92 (E): CA 54.856 54.856 55.540 -0.684 RESID 92 (E): CB 29.863 29.863 28.824 1.039 RESID 93 (Y): N 118.809 118.809 115.088 3.721 RESID 93 (Y): HA 4.594 4.594 4.718 -0.124 RESID 93 (Y): C 175.068 175.068 174.601 0.467 RESID 93 (Y): CA 53.914 53.914 55.334 -1.420 RESID 93 (Y): CB 38.532 38.532 39.544 -1.012 RESID 94 (E): N 124.019 124.019 121.239 2.780 RESID 94 (E): HA 4.679 4.679 4.492 0.187 RESID 94 (E): C 175.143 175.143 174.827 0.316 RESID 94 (E): CA 56.550 56.550 55.812 0.738 RESID 94 (E): CB 30.023 30.023 30.631 -0.608 RESID 95 (V): N 128.400 128.400 123.351 5.049 RESID 95 (V): HA 5.525 5.525 5.120 0.405 RESID 95 (V): C 175.119 175.119 175.090 0.029 RESID 95 (V): CA 60.741 60.741 60.961 -0.220 RESID 95 (V): CB 32.775 32.775 33.536 -0.761 RESID 96 (L): N 123.598 123.598 126.969 -3.371 RESID 96 (L): HA 4.937 4.937 5.200 -0.263 RESID 96 (L): C 175.463 175.463 175.593 -0.130 RESID 96 (L): CA 52.474 52.474 53.563 -1.089 RESID 96 (L): CB 44.256 44.256 45.941 -1.685 RESID 97 (L): N 121.684 121.684 122.311 -0.627 RESID 97 (L): HA 4.648 4.648 4.990 -0.342 RESID 97 (L): C 175.441 175.441 176.160 -0.719 RESID 97 (L): CA 53.821 53.821 52.150 1.671 RESID 97 (L): CB 41.005 41.005 41.969 -0.964 RESID 98 (D): N 129.551 129.551 124.468 5.083 RESID 98 (D): HA 5.379 5.379 4.517 0.862 RESID 98 (D): C 179.146 179.146 176.139 3.007 RESID 98 (D): CA 52.501 52.501 54.038 -1.537 RESID 98 (D): CB 41.467 41.467 42.330 -0.862 RESID 99 (S): N 113.854 113.854 121.848 -7.994 RESID 99 (S): HA 4.478 4.478 4.416 0.062 RESID 99 (S): C 174.906 174.906 175.198 -0.292 RESID 99 (S): CA 60.337 60.337 60.273 0.064 RESID 99 (S): CB 63.159 63.159 63.316 -0.157 RESID 100 (N): N 117.706 117.706 118.251 -0.545 RESID 100 (N): HA 5.128 5.128 4.828 0.300 RESID 100 (N): C 176.301 176.301 175.670 0.631 RESID 100 (N): CA 52.293 52.293 53.094 -0.801 RESID 100 (N): CB 40.019 40.019 41.178 -1.159 RESID 101 (G): N 109.370 109.370 107.339 2.031 RESID 101 (G): C 173.961 173.961 175.144 -1.183 RESID 101 (G): CA 46.247 46.247 46.155 0.092 RESID 102 (D): N 120.408 120.408 120.318 0.090 RESID 102 (D): HA 4.358 4.358 4.614 -0.256 RESID 102 (D): C 179.226 179.226 176.839 2.387 RESID 102 (D): CA 57.949 57.949 54.837 3.112 RESID 102 (D): CB 41.956 41.956 40.954 1.002 RESID 103 (F): N 128.310 128.310 122.916 5.394 RESID 103 (F): HA 4.740 4.740 4.181 0.559 RESID 103 (F): C 177.159 177.159 176.673 0.486 RESID 103 (F): CA 58.179 58.179 61.548 -3.369 RESID 103 (F): CB 38.377 38.377 39.396 -1.019 RESID 104 (K): N 124.680 124.680 118.396 6.284 RESID 104 (K): HA 3.236 3.236 3.780 -0.544 RESID 104 (K): C 178.501 178.501 178.865 -0.364 RESID 104 (K): CA 59.627 59.627 59.387 0.240 RESID 104 (K): CB 31.783 31.783 31.861 -0.078 RESID 105 (R): N 117.225 117.225 119.579 -2.354 RESID 105 (R): HA 4.161 4.161 4.021 0.140 RESID 105 (R): C 180.709 180.709 178.535 2.174 RESID 105 (R): CA 59.540 59.540 58.453 1.087 RESID 105 (R): CB 30.477 30.477 29.951 0.526 RESID 106 (A): N 123.074 123.074 122.575 0.499 RESID 106 (A): HA 4.147 4.147 4.021 0.126 RESID 106 (A): C 178.968 178.968 179.058 -0.090 RESID 106 (A): CA 54.594 54.594 54.534 0.060 RESID 106 (A): CB 18.287 18.287 18.522 -0.235 RESID 107 (M): N 113.426 113.426 114.183 -0.757 RESID 107 (M): HA 4.282 4.282 4.194 0.088 RESID 107 (M): C 174.904 174.904 175.836 -0.932 RESID 107 (M): CA 53.563 53.563 54.138 -0.575 RESID 107 (M): CB 31.370 31.370 31.696 -0.326 RESID 108 (N): N 117.106 117.106 117.317 -0.211 RESID 108 (N): HA 4.214 4.214 4.402 -0.188 RESID 108 (N): C 174.393 174.393 173.823 0.570 RESID 108 (N): CA 53.938 53.938 53.647 0.291 RESID 108 (N): CB 37.254 37.254 37.504 -0.250 RESID 109 (V): N 119.651 119.651 122.620 -2.969 RESID 109 (V): HA 3.726 3.726 4.266 -0.540 RESID 109 (V): C 175.377 175.377 176.176 -0.799 RESID 109 (V): CA 62.727 62.727 61.104 1.623 RESID 109 (V): CB 31.792 31.792 30.097 1.695 RESID 110 (S): N 122.808 122.808 123.011 -0.203 RESID 110 (S): HA 4.316 4.316 4.264 0.052 RESID 110 (S): C 173.382 173.382 173.893 -0.511 RESID 110 (S): CA 57.741 57.741 60.976 -3.235 RESID 110 (S): CB 63.635 63.635 63.546 0.089 RESID 111 (L): N 123.879 123.879 120.155 3.724 RESID 111 (L): HA 4.345 4.345 4.486 -0.141 RESID 111 (L): C 175.207 175.207 174.561 0.646 RESID 111 (L): CA 55.023 55.023 54.266 0.757 RESID 111 (L): CB 43.342 43.342 44.980 -1.638 RESID 112 (I): N 112.832 112.832 120.222 -7.390 RESID 112 (I): HA 4.614 4.614 4.649 -0.035 RESID 112 (I): C 173.913 173.913 174.586 -0.673 RESID 112 (I): CA 57.945 57.945 57.940 0.005 RESID 112 (I): CB 39.832 39.832 37.597 2.235 RESID 113 (P): HA 4.619 4.619 4.941 -0.322 RESID 113 (P): C 174.724 174.724 175.644 -0.920 RESID 113 (P): CA 62.974 62.974 62.079 0.895 RESID 113 (P): CB 35.464 35.464 32.646 2.818 RESID 114 (A): N 126.123 126.123 123.792 2.331 RESID 114 (A): HA 5.169 5.169 4.804 0.365 RESID 114 (A): C 175.133 175.133 176.100 -0.967 RESID 114 (A): CA 51.816 51.816 50.743 1.073 RESID 114 (A): CB 22.527 22.527 21.924 0.603 RESID 115 (V): N 121.347 121.347 123.724 -2.377 RESID 115 (V): HA 5.587 5.587 5.016 0.571 RESID 115 (V): C 173.506 173.506 174.627 -1.121 RESID 115 (V): CA 60.027 60.027 61.417 -1.390 RESID 115 (V): CB 35.572 35.572 33.733 1.839 RESID 116 (F): N 122.258 122.258 127.336 -5.078 RESID 116 (F): HA 5.625 5.625 5.331 0.294 RESID 116 (F): C 175.842 175.842 174.901 0.941 RESID 116 (F): CA 55.997 55.997 56.768 -0.771 RESID 116 (F): CB 43.024 43.024 42.249 0.775 RESID 117 (I): N 119.538 119.538 124.266 -4.728 RESID 117 (I): HA 5.131 5.131 4.979 0.152 RESID 117 (I): C 174.029 174.029 175.309 -1.280 RESID 117 (I): CA 60.766 60.766 60.487 0.279 RESID 117 (I): CB 40.483 40.483 40.293 0.190 RESID 118 (V): N 128.664 128.664 127.709 0.955 RESID 118 (V): HA 5.015 5.015 5.117 -0.102 RESID 118 (V): C 175.865 175.865 175.897 -0.032 RESID 118 (V): CA 59.452 59.452 60.853 -1.401 RESID 118 (V): CB 34.291 34.291 33.720 0.571 RESID 119 (D): N 125.150 125.150 127.132 -1.982 RESID 119 (D): HA 4.425 4.425 4.796 -0.371 RESID 119 (D): C 177.927 177.927 177.759 0.168 RESID 119 (D): CA 52.485 52.485 52.348 0.137 RESID 119 (D): CB 41.767 41.767 42.463 -0.696 RESID 120 (G): N 105.476 105.476 107.320 -1.844 RESID 120 (G): C 173.647 173.647 175.649 -2.002 RESID 120 (G): CA 46.183 46.183 47.257 -1.074 RESID 121 (N): N 116.298 116.298 120.702 -4.404 RESID 121 (N): HA 4.928 4.928 4.499 0.429 RESID 121 (N): C 175.582 175.582 175.699 -0.117 RESID 121 (N): CA 52.432 52.432 53.661 -1.229 RESID 121 (N): CB 39.681 39.681 39.184 0.496 RESID 122 (G): N 108.324 108.324 106.554 1.770 RESID 122 (G): C 173.243 173.243 173.632 -0.389 RESID 122 (G): CA 45.825 45.825 45.741 0.084 RESID 123 (K): N 120.318 120.318 118.949 1.369 RESID 123 (K): HA 4.581 4.581 4.774 -0.193 RESID 123 (K): C 176.490 176.490 175.376 1.114 RESID 123 (K): CA 54.680 54.680 53.316 1.363 RESID 123 (K): CB 33.007 33.007 35.796 -2.789 RESID 124 (I): N 124.145 124.145 123.757 0.388 RESID 124 (I): HA 4.430 4.430 4.394 0.036 RESID 124 (I): C 177.303 177.303 176.659 0.644 RESID 124 (I): CA 62.482 62.482 62.905 -0.423 RESID 124 (I): CB 37.657 37.657 37.164 0.493 RESID 125 (V): N 118.987 118.987 128.908 -9.921 RESID 125 (V): HA 4.653 4.653 4.067 0.586 RESID 125 (V): C 175.155 175.155 175.047 0.108 RESID 125 (V): CA 60.521 60.521 63.333 -2.812 RESID 125 (V): CB 32.977 32.977 33.321 -0.344 RESID 126 (Y): N 122.050 122.050 120.481 1.569 RESID 126 (Y): HA 4.816 4.816 4.695 0.121 RESID 126 (Y): C 172.978 172.978 172.899 0.079 RESID 126 (Y): CA 57.932 57.932 57.033 0.899 RESID 126 (Y): CB 42.882 42.882 41.523 1.359 RESID 127 (N): N 124.458 124.458 124.613 -0.155 RESID 127 (N): HA 5.155 5.155 4.869 0.286 RESID 127 (N): C 172.175 172.175 172.951 -0.776 RESID 127 (N): CA 51.828 51.828 51.512 0.316 RESID 127 (N): CB 42.736 42.736 40.871 1.865 RESID 128 (H): N 119.649 119.649 121.992 -2.343 RESID 128 (H): HA 4.472 4.472 4.634 -0.162 RESID 128 (H): C 173.291 173.291 173.515 -0.224 RESID 128 (H): CA 55.948 55.948 55.900 0.048 RESID 128 (H): CB 32.510 32.510 32.311 0.199 RESID 129 (T): N 123.076 123.076 122.823 0.253 RESID 129 (T): HA 5.040 5.040 4.315 0.725 RESID 129 (T): C 174.065 174.065 174.423 -0.358 RESID 129 (T): CA 60.620 60.620 61.934 -1.314 RESID 129 (T): CB 70.615 70.615 69.360 1.255 RESID 130 (G): N 109.396 109.396 116.525 -7.129 RESID 130 (G): C 172.612 172.612 174.666 -2.054 RESID 130 (G): CA 43.483 43.483 45.716 -2.233 RESID 131 (Y): N 118.589 118.589 116.710 1.879 RESID 131 (Y): HA 4.931 4.931 4.073 0.858 RESID 131 (Y): C 173.857 173.857 176.945 -3.088 RESID 131 (Y): CA 58.772 58.772 58.511 0.261 RESID 131 (Y): CB 41.992 41.992 38.139 3.853 RESID 132 (T): N 123.208 123.208 106.504 16.704 RESID 132 (T): HA 4.103 4.103 3.593 0.510 RESID 132 (T): C 171.416 171.416 174.033 -2.617 RESID 132 (T): CA 59.561 59.561 63.643 -4.082 RESID 132 (T): CB 70.663 70.663 67.386 3.277 RESID 133 (E): N 123.118 123.118 123.608 -0.490 RESID 133 (E): HA 3.809 3.809 4.549 -0.740 RESID 133 (E): C 177.347 177.347 175.771 1.576 RESID 133 (E): CA 58.737 58.737 55.892 2.845 RESID 133 (E): CB 29.157 29.157 32.212 -3.055 RESID 134 (G): N 114.665 114.665 112.070 2.595 RESID 134 (G): C 177.490 177.490 173.983 3.507 RESID 134 (G): CA 45.465 45.465 45.142 0.323 RESID 135 (G): N 110.541 110.541 106.966 3.575 RESID 135 (G): C 176.161 176.161 174.925 1.236 RESID 135 (G): CA 46.742 46.742 44.413 2.329 RESID 136 (E): N 123.528 123.528 121.047 2.481 RESID 136 (E): HA 4.413 4.413 4.102 0.311 RESID 136 (E): C 176.984 176.984 178.108 -1.124 RESID 136 (E): CA 58.956 58.956 58.982 -0.026 RESID 136 (E): CB 27.378 27.378 28.745 -1.367 RESID 137 (A): N 124.957 124.957 122.830 2.127 RESID 137 (A): HA 4.289 4.289 4.055 0.234 RESID 137 (A): C 180.111 180.111 179.883 0.228 RESID 137 (A): CA 54.647 54.647 55.030 -0.383 RESID 137 (A): CB 18.355 18.355 18.057 0.298 RESID 138 (E): N 115.858 115.858 118.850 -2.992 RESID 138 (E): HA 3.891 3.891 3.930 -0.039 RESID 138 (E): C 178.320 178.320 178.798 -0.478 RESID 138 (E): CA 58.320 58.320 58.670 -0.350 RESID 138 (E): CB 29.997 29.997 29.411 0.586 RESID 139 (L): N 115.828 115.828 120.445 -4.617 RESID 139 (L): HA 3.639 3.639 3.805 -0.166 RESID 139 (L): C 177.861 177.861 178.923 -1.062 RESID 139 (L): CA 56.736 56.736 58.023 -1.287 RESID 139 (L): CB 41.191 41.191 41.721 -0.530 RESID 140 (I): N 115.259 115.259 118.830 -3.571 RESID 140 (I): HA 3.446 3.446 3.148 0.298 RESID 140 (I): C 176.085 176.085 176.984 -0.899 RESID 140 (I): CA 58.843 58.843 63.115 -4.272 RESID 140 (I): CB 36.427 36.427 37.646 -1.219 RESID 141 (K): N 123.581 123.581 120.524 3.057 RESID 141 (K): HA 3.828 3.828 3.734 0.094 RESID 141 (K): C 178.695 178.695 178.619 0.076 RESID 141 (K): CA 60.198 60.198 59.791 0.407 RESID 141 (K): CB 32.514 32.514 32.094 0.420 RESID 142 (K): N 117.930 117.930 117.807 0.123 RESID 142 (K): HA 4.048 4.048 3.952 0.096 RESID 142 (K): C 178.607 178.607 178.989 -0.382 RESID 142 (K): CA 57.133 57.133 57.950 -0.817 RESID 142 (K): CB 30.271 30.271 31.573 -1.302 RESID 143 (V): N 118.802 118.802 118.890 -0.088 RESID 143 (V): HA 3.320 3.320 3.462 -0.142 RESID 143 (V): C 177.590 177.590 177.784 -0.194 RESID 143 (V): CA 67.448 67.448 66.522 0.926 RESID 143 (V): CB 31.302 31.302 31.028 0.274 RESID 144 (R): N 117.949 117.949 117.502 0.447 RESID 144 (R): HA 3.708 3.708 4.149 -0.441 RESID 144 (R): C 178.924 178.924 178.636 0.288 RESID 144 (R): CA 60.256 60.256 58.301 1.955 RESID 144 (R): CB 30.220 30.220 30.035 0.184 RESID 145 (E): N 118.177 118.177 120.905 -2.728 RESID 145 (E): HA 3.988 3.988 4.089 -0.101 RESID 145 (E): C 178.729 178.729 178.745 -0.016 RESID 145 (E): CA 58.947 58.947 58.743 0.203 RESID 145 (E): CB 29.598 29.598 29.030 0.568 RESID 146 (L): N 118.405 118.405 119.517 -1.112 RESID 146 (L): HA 4.201 4.201 3.974 0.227 RESID 146 (L): C 179.613 179.613 178.224 1.389 RESID 146 (L): CA 56.875 56.875 57.856 -0.981 RESID 146 (L): CB 42.336 42.336 41.599 0.737 RESID 147 (V): N 114.804 114.804 115.732 -0.928 RESID 147 (V): HA 4.144 4.144 3.565 0.579 RESID 147 (V): C 177.093 177.093 178.535 -1.442 RESID 147 (V): CA 63.374 63.374 65.595 -2.221 RESID 147 (V): CB 32.008 32.008 31.602 0.406 RESID 148 (K): N 121.535 121.535 121.460 0.075 RESID 148 (K): HA 4.152 4.152 4.005 0.147 RESID 148 (K): C 177.623 177.623 178.549 -0.926 RESID 148 (K): CA 57.966 57.966 59.243 -1.277 RESID 148 (K): CB 32.445 32.445 32.345 0.100 RESID 149 (E): N 119.742 119.742 117.755 1.987 RESID 149 (E): HA 4.235 4.235 4.151 0.084 RESID 149 (E): C 177.424 177.424 178.409 -0.985 RESID 149 (E): CA 57.211 57.211 56.577 0.634 RESID 149 (E): CB 29.753 29.753 28.999 0.754 RESID 150 (G): N 108.215 108.215 107.767 0.448 RESID 150 (G): C 174.247 174.247 175.263 -1.016 RESID 150 (G): CA 45.477 45.477 46.007 -0.530 RESID 151 (H): N 117.714 117.714 121.433 -3.719 RESID 151 (H): C 174.561 174.561 176.640 -2.079 RESID 151 (H): CA 55.467 55.467 58.754 -3.287 RESID 151 (H): CB 28.982 28.982 29.344 -0.362 RESID 155 (H): HA 4.652 4.652 4.417 0.235 RESID 155 (H): C 173.557 173.557 174.680 -1.123 RESID 155 (H): CA 55.602 55.602 56.786 -1.184 RESID 155 (H): CB 29.486 29.486 28.657 0.829 N HA C CA CB H RESID 6 (Y): -4.064 0.234 -0.406 -3.033 -0.550 ----- RESID 7 (A): 7.970 0.041 0.919 -0.226 0.057 ----- RESID 8 (Q): ----- 0.707 1.063 -2.093 2.908 ----- RESID 9 (L): 3.720 -0.244 -0.332 0.971 -0.106 ----- RESID 10 (P): ----- 0.097 -1.039 -0.488 0.402 ----- RESID 11 (A): -0.690 -0.082 -2.175 0.164 0.740 ----- RESID 12 (V): 1.755 -0.101 -0.933 0.015 -0.089 ----- RESID 13 (S): -1.261 0.581 -0.864 -0.823 0.727 ----- RESID 14 (L): 0.905 0.246 -0.918 0.144 -0.963 ----- RESID 15 (K): -0.241 0.311 0.688 0.638 1.265 ----- RESID 16 (N): -4.021 0.289 1.326 -1.203 -0.855 ----- RESID 17 (I): -2.201 0.264 -1.182 -0.004 1.014 ----- RESID 18 (E): -2.140 0.322 -0.612 -0.825 -0.658 ----- RESID 19 (G): -0.636 ----- 1.128 -0.047 ----- ----- RESID 20 (K): 2.536 -0.116 0.443 0.102 -1.066 ----- RESID 21 (T): -2.475 -0.203 -0.318 0.206 0.371 ----- RESID 22 (V): 4.633 -0.407 -0.655 1.383 1.057 ----- RESID 23 (Q): -2.431 0.018 1.214 -1.654 -0.635 ----- RESID 24 (T): -1.719 -0.497 -2.061 -0.432 -0.345 ----- RESID 25 (N): -5.150 -0.048 -0.411 -0.063 -2.279 ----- RESID 26 (K): 2.938 -0.250 -0.439 -1.029 -0.434 ----- RESID 27 (L): 0.315 0.136 -1.111 -1.175 -0.231 ----- RESID 28 (E): 2.941 0.651 -0.600 -2.041 5.029 ----- RESID 29 (N): -2.987 0.540 0.107 -3.803 0.111 ----- RESID 30 (A): 4.980 -0.304 0.607 0.685 -1.636 ----- RESID 31 (G): -2.769 ----- 0.628 0.057 ----- ----- RESID 32 (K): 1.358 0.028 -0.374 1.099 -2.338 ----- RESID 33 (P): ----- 0.157 -1.421 -0.067 0.670 ----- RESID 34 (M): -1.588 -0.333 -1.272 -0.075 0.789 ----- RESID 35 (I): 0.493 -0.119 -0.847 -0.545 0.631 ----- RESID 36 (I): -1.983 0.382 -0.618 -0.888 1.270 ----- RESID 37 (S): -1.563 0.399 0.348 -1.465 1.529 ----- RESID 38 (F): 1.402 0.306 0.581 0.008 1.976 ----- RESID 39 (F): 0.054 0.497 -2.258 0.406 3.121 ----- RESID 40 (A): -2.102 0.072 0.344 0.493 1.752 ----- RESID 41 (T): -0.473 -0.433 -0.858 0.820 0.692 ----- RESID 42 (N): -4.070 0.041 -0.172 -0.679 -0.340 ----- RESID 43 (C): 0.980 0.281 0.441 -1.202 -2.783 ----- RESID 44 (K): 2.961 -0.364 -0.366 2.831 -1.494 ----- RESID 45 (P): ----- 0.051 1.039 1.916 0.711 ----- RESID 46 (C): -6.649 -0.129 1.260 2.837 1.679 ----- RESID 47 (L): -2.161 -0.340 3.422 3.662 0.835 ----- RESID 48 (R): -2.008 0.080 1.223 -0.327 -0.155 ----- RESID 49 (E): 1.765 -0.991 -0.727 -0.114 -2.261 ----- RESID 50 (L): -4.397 -0.293 1.165 0.363 -0.428 ----- RESID 51 (K): 3.267 0.556 -1.241 -1.507 -0.118 ----- RESID 52 (A): 1.166 0.075 2.041 0.013 -0.870 ----- RESID 53 (I): -2.300 0.046 -0.871 0.106 0.680 ----- RESID 54 (Q): 3.778 -0.432 -1.181 0.679 -0.801 ----- RESID 55 (E): -3.740 -0.086 -0.812 -0.146 0.057 ----- RESID 56 (V): -3.266 0.226 0.167 -0.029 2.008 ----- RESID 57 (Y): 0.353 -0.122 0.631 -2.138 0.302 ----- RESID 58 (A): -0.943 0.233 1.284 -0.140 -0.347 ----- RESID 59 (D): -0.385 0.032 0.819 -0.348 -1.316 ----- RESID 60 (W): 2.287 0.072 2.267 1.413 0.519 ----- RESID 61 (Q): 4.621 -0.132 0.083 2.538 2.071 ----- RESID 62 (D): 2.159 -0.052 0.530 0.553 -0.030 ----- RESID 63 (E): -2.002 -0.243 0.402 1.467 0.205 ----- RESID 64 (T): -10.299 0.341 -0.771 -0.670 4.236 ----- RESID 65 (G): 0.369 ----- -0.563 0.379 ----- ----- RESID 66 (V): 0.357 -0.017 -5.064 -2.541 -1.074 ----- RESID 67 (R): -6.838 0.363 -1.924 0.934 0.830 ----- RESID 68 (L): 4.871 0.352 -1.018 1.032 1.206 ----- RESID 69 (I): 7.602 -0.109 -1.729 0.457 1.015 ----- RESID 70 (A): 1.162 0.147 -0.021 -1.375 -1.063 ----- RESID 71 (V): -2.410 -0.947 0.262 2.267 -3.671 ----- RESID 72 (S): -0.579 -0.664 0.266 -0.600 -1.354 ----- RESID 73 (I): 3.567 0.644 0.961 -2.266 -0.411 ----- RESID 74 (D): 1.990 -0.435 -1.724 2.681 0.383 ----- RESID 75 (E): 1.470 0.075 -0.750 -1.410 1.282 ----- RESID 76 (G): 1.126 ----- 1.639 -0.917 ----- ----- RESID 77 (Q): 5.476 -0.012 -0.046 -0.612 1.377 ----- RESID 78 (N): -3.412 -0.109 0.112 -0.645 -0.310 ----- RESID 79 (A): 0.040 -0.355 0.682 1.398 0.042 ----- RESID 80 (Q): -4.370 0.146 -0.718 -0.941 -0.118 ----- RESID 81 (K): -2.879 -0.111 0.068 -0.777 0.052 ----- RESID 82 (V): -0.610 -0.432 -1.598 0.693 -0.278 ----- RESID 83 (K): 1.535 0.024 -1.911 -0.106 -0.012 ----- RESID 84 (P): ----- 0.146 1.613 0.178 -0.882 ----- RESID 85 (L): 1.522 0.163 -0.498 0.432 1.069 ----- RESID 86 (A): 2.400 -0.393 0.455 -0.219 1.177 ----- RESID 87 (D): -1.373 0.048 1.788 -0.584 -0.870 ----- RESID 88 (G): 1.466 ----- -1.055 -0.022 ----- ----- RESID 89 (N): -3.423 0.216 -0.811 -0.190 1.274 ----- RESID 90 (G): 3.947 ----- 1.189 1.699 ----- ----- RESID 91 (W): -3.828 0.153 1.926 2.024 2.494 ----- RESID 92 (E): -5.699 0.422 0.985 -0.684 1.039 ----- RESID 93 (Y): 3.721 -0.124 0.467 -1.420 -1.012 ----- RESID 94 (E): 2.780 0.187 0.316 0.738 -0.608 ----- RESID 95 (V): 5.049 0.405 0.029 -0.220 -0.761 ----- RESID 96 (L): -3.371 -0.263 -0.130 -1.089 -1.685 ----- RESID 97 (L): -0.627 -0.342 -0.719 1.671 -0.964 ----- RESID 98 (D): 5.083 0.862 3.007 -1.537 -0.862 ----- RESID 99 (S): -7.994 0.062 -0.292 0.064 -0.157 ----- RESID 100 (N): -0.545 0.300 0.631 -0.801 -1.159 ----- RESID 101 (G): 2.031 ----- -1.183 0.092 ----- ----- RESID 102 (D): 0.090 -0.256 2.387 3.112 1.002 ----- RESID 103 (F): 5.394 0.559 0.486 -3.369 -1.019 ----- RESID 104 (K): 6.284 -0.544 -0.364 0.240 -0.078 ----- RESID 105 (R): -2.354 0.140 2.174 1.087 0.526 ----- RESID 106 (A): 0.499 0.126 -0.090 0.060 -0.235 ----- RESID 107 (M): -0.757 0.088 -0.932 -0.575 -0.326 ----- RESID 108 (N): -0.211 -0.188 0.570 0.291 -0.250 ----- RESID 109 (V): -2.969 -0.540 -0.799 1.623 1.695 ----- RESID 110 (S): -0.203 0.052 -0.511 -3.235 0.089 ----- RESID 111 (L): 3.724 -0.141 0.646 0.757 -1.638 ----- RESID 112 (I): -7.390 -0.035 -0.673 0.005 2.235 ----- RESID 113 (P): ----- -0.322 -0.920 0.895 2.818 ----- RESID 114 (A): 2.331 0.365 -0.967 1.073 0.603 ----- RESID 115 (V): -2.377 0.571 -1.121 -1.390 1.839 ----- RESID 116 (F): -5.078 0.294 0.941 -0.771 0.775 ----- RESID 117 (I): -4.728 0.152 -1.280 0.279 0.190 ----- RESID 118 (V): 0.955 -0.102 -0.032 -1.401 0.571 ----- RESID 119 (D): -1.982 -0.371 0.168 0.137 -0.696 ----- RESID 120 (G): -1.844 ----- -2.002 -1.074 ----- ----- RESID 121 (N): -4.404 0.429 -0.117 -1.229 0.496 ----- RESID 122 (G): 1.770 ----- -0.389 0.084 ----- ----- RESID 123 (K): 1.369 -0.193 1.114 1.363 -2.789 ----- RESID 124 (I): 0.388 0.036 0.644 -0.423 0.493 ----- RESID 125 (V): -9.921 0.586 0.108 -2.812 -0.344 ----- RESID 126 (Y): 1.569 0.121 0.079 0.899 1.359 ----- RESID 127 (N): -0.155 0.286 -0.776 0.316 1.865 ----- RESID 128 (H): -2.343 -0.162 -0.224 0.048 0.199 ----- RESID 129 (T): 0.253 0.725 -0.358 -1.314 1.255 ----- RESID 130 (G): -7.129 ----- -2.054 -2.233 ----- ----- RESID 131 (Y): 1.879 0.858 -3.088 0.261 3.853 ----- RESID 132 (T): 16.704 0.510 -2.617 -4.082 3.277 ----- RESID 133 (E): -0.490 -0.740 1.576 2.845 -3.055 ----- RESID 134 (G): 2.595 ----- 3.507 0.323 ----- ----- RESID 135 (G): 3.575 ----- 1.236 2.329 ----- ----- RESID 136 (E): 2.481 0.311 -1.124 -0.026 -1.367 ----- RESID 137 (A): 2.127 0.234 0.228 -0.383 0.298 ----- RESID 138 (E): -2.992 -0.039 -0.478 -0.350 0.586 ----- RESID 139 (L): -4.617 -0.166 -1.062 -1.287 -0.530 ----- RESID 140 (I): -3.571 0.298 -0.899 -4.272 -1.219 ----- RESID 141 (K): 3.057 0.094 0.076 0.407 0.420 ----- RESID 142 (K): 0.123 0.096 -0.382 -0.817 -1.302 ----- RESID 143 (V): -0.088 -0.142 -0.194 0.926 0.274 ----- RESID 144 (R): 0.447 -0.441 0.288 1.955 0.184 ----- RESID 145 (E): -2.728 -0.101 -0.016 0.203 0.568 ----- RESID 146 (L): -1.112 0.227 1.389 -0.981 0.737 ----- RESID 147 (V): -0.928 0.579 -1.442 -2.221 0.406 ----- RESID 148 (K): 0.075 0.147 -0.926 -1.277 0.100 ----- RESID 149 (E): 1.987 0.084 -0.985 0.634 0.754 ----- RESID 150 (G): 0.448 ----- -1.016 -0.530 ----- ----- RESID 151 (H): -3.719 ----- -2.079 -3.287 -0.362 ----- RESID 155 (H): ----- 0.235 -1.123 -1.184 0.829 ----- DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 141 Average Difference: 0.223 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 147 Average Difference: -0.069 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 148 Average Difference: 0.136 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 148 Average Difference: 0.174 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 135 Average Difference: -0.215 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 111.003 3.938 RESID 5 (T): HA 4.198 4.198 4.171 0.027 RESID 5 (T): C 174.003 174.003 173.194 0.809 RESID 5 (T): CA 61.656 61.656 63.380 -1.724 RESID 5 (T): CB 69.504 69.504 67.576 1.928 RESID 6 (Y): N 122.062 122.062 123.417 -1.355 RESID 6 (Y): HA 4.728 4.728 4.447 0.281 RESID 6 (Y): C 175.518 175.518 176.356 -0.838 RESID 6 (Y): CA 57.113 57.113 59.738 -2.625 RESID 6 (Y): CB 39.272 39.272 39.498 -0.226 RESID 7 (A): N 124.450 124.450 117.346 7.104 RESID 7 (A): HA 4.423 4.423 4.518 -0.095 RESID 7 (A): C 176.982 176.982 176.189 0.793 RESID 7 (A): CA 52.262 52.262 52.343 -0.080 RESID 7 (A): CB 19.732 19.732 19.873 -0.141 RESID 8 (Q): HA 4.696 4.696 3.945 0.751 RESID 8 (Q): C 175.508 175.508 174.558 0.950 RESID 8 (Q): CA 54.588 54.588 56.984 -2.396 RESID 8 (Q): CB 29.593 29.593 27.391 2.202 RESID 9 (L): N 122.487 122.487 119.851 2.636 RESID 9 (L): HA 4.474 4.474 4.624 -0.150 RESID 9 (L): C 174.640 174.640 175.246 -0.606 RESID 9 (L): CA 53.028 53.028 52.392 0.636 RESID 9 (L): CB 42.414 42.414 42.240 0.173 RESID 10 (P): HA 4.472 4.472 4.379 0.093 RESID 10 (P): C 174.783 174.783 175.880 -1.097 RESID 10 (P): CA 62.210 62.210 62.535 -0.325 RESID 10 (P): CB 32.821 32.821 32.356 0.465 RESID 11 (A): N 124.416 124.416 124.804 -0.388 RESID 11 (A): HA 4.224 4.224 4.248 -0.024 RESID 11 (A): C 174.909 174.909 176.684 -1.775 RESID 11 (A): CA 52.203 52.203 52.133 0.070 RESID 11 (A): CB 18.839 18.839 17.844 0.995 RESID 12 (V): N 125.077 125.077 123.739 1.338 RESID 12 (V): HA 4.223 4.223 4.355 -0.132 RESID 12 (V): C 174.158 174.158 174.991 -0.833 RESID 12 (V): CA 60.890 60.890 60.915 -0.025 RESID 12 (V): CB 35.093 35.093 36.049 -0.956 RESID 13 (S): N 121.215 121.215 122.005 -0.790 RESID 13 (S): HA 5.237 5.237 4.733 0.504 RESID 13 (S): C 173.359 173.359 173.821 -0.462 RESID 13 (S): CA 57.182 57.182 58.462 -1.280 RESID 13 (S): CB 63.568 63.568 63.732 -0.164 RESID 14 (L): N 125.354 125.354 124.285 1.069 RESID 14 (L): HA 4.894 4.894 4.626 0.268 RESID 14 (L): C 175.011 175.011 174.449 0.562 RESID 14 (L): CA 53.484 53.484 54.009 -0.525 RESID 14 (L): CB 44.239 44.239 47.393 -3.154 RESID 15 (K): N 118.560 118.560 120.090 -1.530 RESID 15 (K): HA 5.383 5.383 4.977 0.406 RESID 15 (K): C 176.965 176.965 175.256 1.709 RESID 15 (K): CA 54.561 54.561 53.717 0.845 RESID 15 (K): CB 35.204 35.204 35.080 0.124 RESID 16 (N): N 116.960 116.960 123.976 -7.016 RESID 16 (N): HA 5.680 5.680 5.097 0.583 RESID 16 (N): C 179.104 179.104 177.296 1.808 RESID 16 (N): CA 50.405 50.405 51.167 -0.762 RESID 16 (N): CB 40.083 40.083 40.447 -0.364 RESID 17 (I): N 111.601 111.601 115.505 -3.904 RESID 17 (I): HA 4.190 4.190 3.878 0.312 RESID 17 (I): C 176.273 176.273 177.144 -0.871 RESID 17 (I): CA 64.251 64.251 64.705 -0.454 RESID 17 (I): CB 38.499 38.499 37.283 1.216 RESID 18 (E): N 118.992 118.992 120.907 -1.915 RESID 18 (E): HA 4.503 4.503 4.145 0.358 RESID 18 (E): C 176.758 176.758 177.153 -0.395 RESID 18 (E): CA 55.977 55.977 56.947 -0.970 RESID 18 (E): CB 29.435 29.435 29.366 0.069 RESID 19 (G): N 107.086 107.086 107.622 -0.536 RESID 19 (G): C 174.212 174.212 173.694 0.518 RESID 19 (G): CA 45.220 45.220 45.140 0.080 RESID 20 (K): N 122.194 122.194 120.828 1.366 RESID 20 (K): HA 4.441 4.441 4.647 -0.206 RESID 20 (K): C 176.018 176.018 175.789 0.229 RESID 20 (K): CA 54.990 54.990 54.424 0.566 RESID 20 (K): CB 33.152 33.152 34.462 -1.310 RESID 21 (T): N 119.472 119.472 121.925 -2.453 RESID 21 (T): HA 4.480 4.480 4.603 -0.123 RESID 21 (T): C 173.994 173.994 174.616 -0.622 RESID 21 (T): CA 63.904 63.904 63.456 0.448 RESID 21 (T): CB 69.032 69.032 68.442 0.590 RESID 22 (V): N 129.625 129.625 124.166 5.459 RESID 22 (V): HA 4.157 4.157 4.621 -0.464 RESID 22 (V): C 173.673 173.673 174.033 -0.360 RESID 22 (V): CA 61.070 61.070 59.308 1.762 RESID 22 (V): CB 35.139 35.139 35.310 -0.172 RESID 23 (Q): N 123.684 123.684 121.920 1.764 RESID 23 (Q): HA 5.055 5.055 4.974 0.081 RESID 23 (Q): C 179.045 179.045 177.302 1.743 RESID 23 (Q): CA 53.588 53.588 54.690 -1.101 RESID 23 (Q): CB 29.296 29.296 30.051 -0.755 RESID 24 (T): N 117.201 117.201 118.869 -1.668 RESID 24 (T): HA 3.470 3.470 4.059 -0.589 RESID 24 (T): C 174.482 174.482 175.646 -1.164 RESID 24 (T): CA 65.770 65.770 65.256 0.514 RESID 24 (T): CB 68.375 68.375 68.948 -0.573 RESID 25 (N): N 113.441 113.441 118.498 -5.057 RESID 25 (N): HA 4.501 4.501 4.712 -0.211 RESID 25 (N): C 174.968 174.968 175.013 -0.045 RESID 25 (N): CA 54.142 54.142 53.263 0.879 RESID 25 (N): CB 35.940 35.940 38.381 -2.441 RESID 26 (K): N 118.724 118.724 116.555 2.169 RESID 26 (K): HA 4.321 4.321 4.783 -0.462 RESID 26 (K): C 176.470 176.470 176.732 -0.262 RESID 26 (K): CA 54.116 54.116 55.441 -1.325 RESID 26 (K): CB 31.801 31.801 32.487 -0.686 RESID 27 (L): N 122.384 122.384 122.446 -0.062 RESID 27 (L): HA 4.315 4.315 4.138 0.177 RESID 27 (L): C 175.735 175.735 177.341 -1.606 RESID 27 (L): CA 55.190 55.190 56.607 -1.417 RESID 27 (L): CB 42.438 42.438 42.338 0.100 RESID 28 (E): N 118.714 118.714 113.345 5.369 RESID 28 (E): HA 4.654 4.654 4.139 0.515 RESID 28 (E): C 175.004 175.004 175.097 -0.093 RESID 28 (E): CA 55.033 55.033 57.587 -2.554 RESID 28 (E): CB 32.471 32.471 29.246 3.225 RESID 29 (N): N 118.958 118.958 118.008 0.950 RESID 29 (N): HA 5.039 5.039 4.839 0.200 RESID 29 (N): C 175.106 175.106 174.035 1.071 RESID 29 (N): CA 52.172 52.172 53.459 -1.287 RESID 29 (N): CB 39.065 39.065 41.035 -1.970 RESID 30 (A): N 122.943 122.943 121.763 1.180 RESID 30 (A): HA 4.118 4.118 4.421 -0.303 RESID 30 (A): C 177.089 177.089 176.507 0.582 RESID 30 (A): CA 53.000 53.000 52.484 0.516 RESID 30 (A): CB 17.193 17.193 19.123 -1.930 RESID 31 (G): N 104.221 104.221 106.750 -2.529 RESID 31 (G): C 174.353 174.353 173.350 1.003 RESID 31 (G): CA 45.678 45.678 45.503 0.175 RESID 32 (K): N 121.270 121.270 119.780 1.490 RESID 32 (K): HA 4.887 4.887 4.856 0.031 RESID 32 (K): C 174.197 174.197 174.156 0.041 RESID 32 (K): CA 53.231 53.231 52.170 1.061 RESID 32 (K): CB 30.987 30.987 33.397 -2.410 RESID 33 (P): HA 4.676 4.676 4.433 0.243 RESID 33 (P): C 174.627 174.627 176.020 -1.393 RESID 33 (P): CA 63.060 63.060 63.011 0.049 RESID 33 (P): CB 32.887 32.887 32.328 0.559 RESID 34 (M): N 116.539 116.539 117.303 -0.764 RESID 34 (M): HA 5.257 5.257 5.485 -0.228 RESID 34 (M): C 174.180 174.180 175.235 -1.055 RESID 34 (M): CA 54.260 54.260 54.755 -0.495 RESID 34 (M): CB 38.346 38.346 38.430 -0.084 RESID 35 (I): N 121.194 121.194 120.355 0.839 RESID 35 (I): HA 4.940 4.940 5.100 -0.160 RESID 35 (I): C 174.248 174.248 174.697 -0.449 RESID 35 (I): CA 59.828 59.828 60.476 -0.648 RESID 35 (I): CB 41.280 41.280 41.010 0.270 RESID 36 (I): N 127.373 127.373 129.276 -1.903 RESID 36 (I): HA 5.200 5.200 4.883 0.317 RESID 36 (I): C 175.165 175.165 175.743 -0.578 RESID 36 (I): CA 59.667 59.667 60.381 -0.714 RESID 36 (I): CB 40.323 40.323 39.078 1.245 RESID 37 (S): N 121.610 121.610 123.070 -1.460 RESID 37 (S): HA 5.641 5.641 5.413 0.228 RESID 37 (S): C 174.154 174.154 173.882 0.272 RESID 37 (S): CA 56.105 56.105 57.383 -1.278 RESID 37 (S): CB 65.770 65.770 64.467 1.303 RESID 38 (F): N 127.399 127.399 126.088 1.311 RESID 38 (F): HA 5.611 5.611 5.076 0.535 RESID 38 (F): C 176.193 176.193 174.966 1.227 RESID 38 (F): CA 57.822 57.822 57.952 -0.130 RESID 38 (F): CB 41.772 41.772 39.411 2.361 RESID 39 (F): N 121.140 121.140 121.666 -0.526 RESID 39 (F): HA 5.665 5.665 5.045 0.620 RESID 39 (F): C 170.599 170.599 172.887 -2.288 RESID 39 (F): CA 55.882 55.882 55.616 0.266 RESID 39 (F): CB 44.802 44.802 41.576 3.226 RESID 40 (A): N 118.751 118.751 120.891 -2.140 RESID 40 (A): HA 4.700 4.700 4.903 -0.203 RESID 40 (A): C 178.955 178.955 178.590 0.365 RESID 40 (A): CA 50.903 50.903 50.281 0.623 RESID 40 (A): CB 23.212 23.212 21.932 1.280 RESID 41 (T): N 114.549 114.549 114.176 0.373 RESID 41 (T): HA 3.962 3.962 4.239 -0.277 RESID 41 (T): C 174.103 174.103 175.468 -1.365 RESID 41 (T): CA 65.436 65.436 64.969 0.466 RESID 41 (T): CB 69.548 69.548 69.011 0.537 RESID 42 (N): N 114.680 114.680 117.172 -2.492 RESID 42 (N): HA 4.836 4.836 4.964 -0.128 RESID 42 (N): C 174.368 174.368 174.568 -0.200 RESID 42 (N): CA 51.669 51.669 52.918 -1.249 RESID 42 (N): CB 37.433 37.433 38.703 -1.270 RESID 43 (C): N 120.986 120.986 118.703 2.283 RESID 43 (C): HA 4.911 4.911 4.732 0.179 RESID 43 (C): C 174.842 174.842 173.792 1.050 RESID 43 (C): CA 57.422 57.422 57.938 -0.516 RESID 43 (C): CB 27.235 27.235 29.343 -2.108 RESID 44 (K): N 128.940 128.940 123.895 5.045 RESID 44 (K): HA 4.157 4.157 4.752 -0.595 RESID 44 (K): C 176.206 176.206 176.132 0.074 RESID 44 (K): CA 62.084 62.084 57.886 4.198 RESID 44 (K): CB 29.683 29.683 31.556 -1.873 RESID 45 (P): HA 4.393 4.393 4.624 -0.231 RESID 45 (P): C 178.595 178.595 177.838 0.757 RESID 45 (P): CA 66.743 66.743 64.817 1.926 RESID 45 (P): CB 31.915 31.915 31.450 0.465 RESID 46 (C): N 110.156 110.156 115.397 -5.241 RESID 46 (C): HA 4.141 4.141 4.414 -0.273 RESID 46 (C): C 176.624 176.624 175.545 1.079 RESID 46 (C): CA 62.413 62.413 60.304 2.109 RESID 46 (C): CB 28.616 28.616 27.193 1.423 RESID 47 (L): N 119.607 119.607 118.724 0.883 RESID 47 (L): HA 4.037 4.037 4.112 -0.075 RESID 47 (L): C 179.949 179.949 177.838 2.111 RESID 47 (L): CA 57.560 57.560 57.020 0.540 RESID 47 (L): CB 40.141 40.141 42.030 -1.889 RESID 48 (R): N 120.141 120.141 115.953 4.188 RESID 48 (R): HA 4.060 4.060 3.812 0.248 RESID 48 (R): C 178.718 178.718 177.948 0.770 RESID 48 (R): CA 59.030 59.030 58.955 0.075 RESID 48 (R): CB 29.563 29.563 27.948 1.615 RESID 49 (E): N 120.590 120.590 119.685 0.905 RESID 49 (E): HA 3.322 3.322 3.897 -0.575 RESID 49 (E): C 177.497 177.497 178.376 -0.879 RESID 49 (E): CA 59.449 59.449 59.105 0.344 RESID 49 (E): CB 26.739 26.739 29.320 -2.581 RESID 50 (L): N 116.601 116.601 121.825 -5.224 RESID 50 (L): HA 3.590 3.590 3.668 -0.079 RESID 50 (L): C 179.717 179.717 178.325 1.392 RESID 50 (L): CA 57.860 57.860 57.838 0.022 RESID 50 (L): CB 41.009 41.009 41.312 -0.303 RESID 51 (K): N 122.801 122.801 118.713 4.088 RESID 51 (K): HA 4.392 4.392 3.952 0.440 RESID 51 (K): C 177.296 177.296 178.517 -1.221 RESID 51 (K): CA 58.552 58.552 59.551 -0.999 RESID 51 (K): CB 32.238 32.238 32.126 0.112 RESID 52 (A): N 123.142 123.142 121.951 1.191 RESID 52 (A): HA 4.076 4.076 4.014 0.062 RESID 52 (A): C 181.819 181.819 179.752 2.067 RESID 52 (A): CA 55.114 55.114 55.121 -0.007 RESID 52 (A): CB 17.495 17.495 18.467 -0.972 RESID 53 (I): N 115.928 115.928 118.328 -2.400 RESID 53 (I): HA 3.003 3.003 2.952 0.051 RESID 53 (I): C 176.831 176.831 177.585 -0.754 RESID 53 (I): CA 64.313 64.313 64.441 -0.128 RESID 53 (I): CB 38.145 38.145 37.112 1.033 RESID 54 (Q): N 122.246 122.246 119.068 3.178 RESID 54 (Q): HA 3.582 3.582 4.032 -0.450 RESID 54 (Q): C 178.015 178.015 179.292 -1.277 RESID 54 (Q): CA 59.441 59.441 58.834 0.608 RESID 54 (Q): CB 27.434 27.434 28.666 -1.232 RESID 55 (E): N 114.946 114.946 118.130 -3.184 RESID 55 (E): HA 4.064 4.064 4.211 -0.147 RESID 55 (E): C 177.541 177.541 178.397 -0.856 RESID 55 (E): CA 58.736 58.736 58.752 -0.016 RESID 55 (E): CB 29.914 29.914 30.120 -0.206 RESID 56 (V): N 107.956 107.956 111.708 -3.752 RESID 56 (V): HA 4.623 4.623 4.489 0.134 RESID 56 (V): C 175.949 175.949 175.147 0.802 RESID 56 (V): CA 60.472 60.472 60.102 0.370 RESID 56 (V): CB 33.482 33.482 30.731 2.751 RESID 57 (Y): N 124.202 124.202 124.134 0.068 RESID 57 (Y): HA 3.647 3.647 3.847 -0.200 RESID 57 (Y): C 176.660 176.660 176.350 0.310 RESID 57 (Y): CA 60.783 60.783 62.677 -1.894 RESID 57 (Y): CB 38.649 38.649 38.425 0.224 RESID 58 (A): N 119.802 119.802 120.562 -0.760 RESID 58 (A): HA 4.088 4.088 3.895 0.193 RESID 58 (A): C 180.596 180.596 179.351 1.245 RESID 58 (A): CA 55.189 55.189 55.000 0.189 RESID 58 (A): CB 17.417 17.417 18.081 -0.664 RESID 59 (D): N 118.866 118.866 119.667 -0.801 RESID 59 (D): HA 4.505 4.505 4.463 0.042 RESID 59 (D): C 179.159 179.159 178.471 0.688 RESID 59 (D): CA 57.203 57.203 58.160 -0.957 RESID 59 (D): CB 39.640 39.640 40.797 -1.157 RESID 60 (W): N 121.893 121.893 119.052 2.841 RESID 60 (W): HA 4.473 4.473 4.443 0.030 RESID 60 (W): C 181.140 181.140 178.425 2.715 RESID 60 (W): CA 59.403 59.403 58.783 0.619 RESID 60 (W): CB 29.213 29.213 28.804 0.409 RESID 61 (Q): N 121.783 121.783 116.259 5.524 RESID 61 (Q): HA 3.835 3.835 4.088 -0.253 RESID 61 (Q): C 179.025 179.025 177.941 1.084 RESID 61 (Q): CA 60.916 60.916 57.454 3.462 RESID 61 (Q): CB 29.891 29.891 27.865 2.026 RESID 62 (D): N 121.548 121.548 120.226 1.322 RESID 62 (D): HA 4.355 4.355 4.434 -0.079 RESID 62 (D): C 177.472 177.472 176.970 0.502 RESID 62 (D): CA 57.449 57.449 56.976 0.473 RESID 62 (D): CB 41.009 41.009 41.255 -0.246 RESID 63 (E): N 115.417 115.417 115.520 -0.103 RESID 63 (E): HA 4.121 4.121 4.326 -0.205 RESID 63 (E): C 178.265 178.265 178.124 0.141 RESID 63 (E): CA 58.988 58.988 57.053 1.935 RESID 63 (E): CB 30.924 30.924 31.154 -0.230 RESID 64 (T): N 103.005 103.005 115.597 -12.592 RESID 64 (T): HA 4.579 4.579 4.094 0.485 RESID 64 (T): C 175.048 175.048 175.677 -0.629 RESID 64 (T): CA 62.248 62.248 64.379 -2.131 RESID 64 (T): CB 73.620 73.620 69.151 4.469 RESID 65 (G): N 110.471 110.471 110.293 0.178 RESID 65 (G): C 173.734 173.734 174.029 -0.295 RESID 65 (G): CA 45.675 45.675 45.393 0.282 RESID 66 (V): N 119.619 119.619 118.346 1.273 RESID 66 (V): HA 4.160 4.160 4.454 -0.294 RESID 66 (V): C 170.844 170.844 175.698 -4.854 RESID 66 (V): CA 60.981 60.981 61.325 -0.344 RESID 66 (V): CB 31.653 31.653 33.048 -1.395 RESID 67 (R): N 120.403 120.403 128.191 -7.788 RESID 67 (R): HA 5.238 5.238 4.909 0.329 RESID 67 (R): C 173.220 173.220 174.875 -1.655 RESID 67 (R): CA 53.925 53.925 53.958 -0.033 RESID 67 (R): CB 33.804 33.804 33.186 0.618 RESID 68 (L): N 126.577 126.577 121.006 5.571 RESID 68 (L): HA 5.459 5.459 5.012 0.447 RESID 68 (L): C 174.636 174.636 175.768 -1.132 RESID 68 (L): CA 54.601 54.601 53.663 0.938 RESID 68 (L): CB 45.216 45.216 43.724 1.492 RESID 69 (I): N 129.905 129.905 121.585 8.320 RESID 69 (I): HA 4.640 4.640 4.834 -0.194 RESID 69 (I): C 173.065 173.065 174.471 -1.406 RESID 69 (I): CA 60.414 60.414 59.755 0.659 RESID 69 (I): CB 40.067 40.067 39.850 0.217 RESID 70 (A): N 133.029 133.029 131.666 1.363 RESID 70 (A): HA 5.036 5.036 4.869 0.167 RESID 70 (A): C 175.375 175.375 175.368 0.007 RESID 70 (A): CA 49.500 49.500 50.702 -1.202 RESID 70 (A): CB 19.405 19.405 20.220 -0.814 RESID 71 (V): N 123.813 123.813 125.193 -1.380 RESID 71 (V): HA 4.482 4.482 4.732 -0.250 RESID 71 (V): C 174.367 174.367 173.906 0.461 RESID 71 (V): CA 60.779 60.779 59.121 1.658 RESID 71 (V): CB 32.666 32.666 35.337 -2.671 RESID 72 (S): N 122.517 122.517 124.429 -1.912 RESID 72 (S): HA 3.865 3.865 4.235 -0.370 RESID 72 (S): C 176.426 176.426 175.906 0.520 RESID 72 (S): CA 56.172 56.172 57.809 -1.637 RESID 72 (S): CB 62.901 62.901 63.247 -0.346 RESID 73 (I): N 119.576 119.576 119.465 0.111 RESID 73 (I): HA 4.868 4.868 4.156 0.712 RESID 73 (I): C 176.271 176.271 175.324 0.947 RESID 73 (I): CA 60.100 60.100 62.812 -2.712 RESID 73 (I): CB 37.197 37.197 38.152 -0.955 RESID 74 (D): N 123.410 123.410 121.427 1.983 RESID 74 (D): HA 4.199 4.199 4.590 -0.391 RESID 74 (D): C 174.491 174.491 175.801 -1.310 RESID 74 (D): CA 55.760 55.760 55.036 0.724 RESID 74 (D): CB 41.437 41.437 42.295 -0.858 RESID 75 (E): N 120.980 120.980 119.816 1.164 RESID 75 (E): HA 4.682 4.682 4.667 0.015 RESID 75 (E): C 177.980 177.980 178.667 -0.687 RESID 75 (E): CA 55.019 55.019 56.264 -1.245 RESID 75 (E): CB 32.472 32.472 31.217 1.255 RESID 76 (G): N 109.958 109.958 108.665 1.293 RESID 76 (G): C 177.210 177.210 175.796 1.414 RESID 76 (G): CA 46.652 46.652 47.800 -1.148 RESID 77 (Q): N 125.703 125.703 119.929 5.774 RESID 77 (Q): HA 4.196 4.196 4.069 0.127 RESID 77 (Q): C 178.298 178.298 178.209 0.089 RESID 77 (Q): CA 57.869 57.869 58.477 -0.608 RESID 77 (Q): CB 28.126 28.126 27.867 0.259 RESID 78 (N): N 117.664 117.664 119.897 -2.233 RESID 78 (N): HA 4.453 4.453 4.541 -0.088 RESID 78 (N): C 177.115 177.115 177.300 -0.185 RESID 78 (N): CA 55.350 55.350 55.330 0.020 RESID 78 (N): CB 37.864 37.864 37.694 0.170 RESID 79 (A): N 121.741 121.741 121.232 0.509 RESID 79 (A): HA 3.891 3.891 4.208 -0.317 RESID 79 (A): C 179.621 179.621 178.880 0.741 RESID 79 (A): CA 54.769 54.769 53.652 1.117 RESID 79 (A): CB 18.206 18.206 17.974 0.232 RESID 80 (Q): N 114.342 114.342 118.461 -4.119 RESID 80 (Q): HA 4.210 4.210 4.091 0.119 RESID 80 (Q): C 176.696 176.696 177.271 -0.575 RESID 80 (Q): CA 57.253 57.253 58.054 -0.801 RESID 80 (Q): CB 28.322 28.322 28.525 -0.203 RESID 81 (K): N 116.226 116.226 118.075 -1.849 RESID 81 (K): HA 4.180 4.180 4.312 -0.132 RESID 81 (K): C 177.722 177.722 177.752 -0.030 RESID 81 (K): CA 56.848 56.848 57.756 -0.908 RESID 81 (K): CB 33.048 33.048 33.019 0.029 RESID 82 (V): N 120.163 120.163 121.036 -0.873 RESID 82 (V): HA 3.397 3.397 3.818 -0.421 RESID 82 (V): C 176.247 176.247 177.619 -1.372 RESID 82 (V): CA 67.258 67.258 67.184 0.074 RESID 82 (V): CB 31.085 31.085 31.691 -0.606 RESID 83 (K): N 120.728 120.728 119.224 1.504 RESID 83 (K): HA 4.158 4.158 4.285 -0.127 RESID 83 (K): C 174.594 174.594 175.740 -1.146 RESID 83 (K): CA 61.809 61.809 61.741 0.068 RESID 83 (K): CB 30.317 30.317 30.352 -0.035 RESID 84 (P): HA 4.350 4.350 4.193 0.157 RESID 84 (P): C 179.998 179.998 178.501 1.497 RESID 84 (P): CA 65.813 65.813 65.711 0.102 RESID 84 (P): CB 30.283 30.283 31.154 -0.870 RESID 85 (L): N 120.765 120.765 118.884 1.881 RESID 85 (L): HA 3.918 3.918 3.803 0.115 RESID 85 (L): C 177.888 177.888 178.408 -0.520 RESID 85 (L): CA 58.005 58.005 57.527 0.478 RESID 85 (L): CB 42.101 42.101 41.076 1.025 RESID 86 (A): N 123.670 123.670 121.624 2.046 RESID 86 (A): HA 2.743 2.743 3.109 -0.366 RESID 86 (A): C 179.728 179.728 179.326 0.402 RESID 86 (A): CA 54.774 54.774 55.055 -0.281 RESID 86 (A): CB 19.072 19.072 17.955 1.117 RESID 87 (D): N 117.639 117.639 118.156 -0.517 RESID 87 (D): HA 4.279 4.279 4.312 -0.033 RESID 87 (D): C 180.431 180.431 178.438 1.993 RESID 87 (D): CA 56.586 56.586 57.009 -0.423 RESID 87 (D): CB 39.823 39.823 40.873 -1.050 RESID 88 (G): N 108.238 108.238 107.334 0.904 RESID 88 (G): C 175.216 175.216 175.887 -0.671 RESID 88 (G): CA 46.250 46.250 46.188 0.062 RESID 89 (N): N 115.573 115.573 117.809 -2.236 RESID 89 (N): HA 4.602 4.602 4.555 0.047 RESID 89 (N): C 175.372 175.372 175.282 0.090 RESID 89 (N): CA 53.360 53.360 53.455 -0.095 RESID 89 (N): CB 39.822 39.822 39.209 0.613 RESID 90 (G): N 109.618 109.618 108.178 1.440 RESID 90 (G): C 175.095 175.095 174.374 0.721 RESID 90 (G): CA 46.265 46.265 45.192 1.073 RESID 91 (W): N 117.678 117.678 121.474 -3.796 RESID 91 (W): HA 4.209 4.209 4.412 -0.203 RESID 91 (W): C 178.091 178.091 175.346 2.745 RESID 91 (W): CA 55.748 55.748 54.709 1.039 RESID 91 (W): CB 30.235 30.235 29.445 0.790 RESID 92 (E): N 120.230 120.230 120.681 -0.451 RESID 92 (E): HA 4.563 4.563 4.088 0.475 RESID 92 (E): C 176.086 176.086 174.624 1.462 RESID 92 (E): CA 54.856 54.856 55.547 -0.691 RESID 92 (E): CB 29.863 29.863 28.858 1.005 RESID 93 (Y): N 118.809 118.809 116.284 2.525 RESID 93 (Y): HA 4.594 4.594 4.626 -0.032 RESID 93 (Y): C 175.068 175.068 175.269 -0.201 RESID 93 (Y): CA 53.914 53.914 55.894 -1.980 RESID 93 (Y): CB 38.532 38.532 40.762 -2.230 RESID 94 (E): N 124.019 124.019 121.854 2.165 RESID 94 (E): HA 4.679 4.679 4.491 0.188 RESID 94 (E): C 175.143 175.143 174.836 0.307 RESID 94 (E): CA 56.550 56.550 55.844 0.705 RESID 94 (E): CB 30.023 30.023 30.758 -0.735 RESID 95 (V): N 128.400 128.400 122.809 5.591 RESID 95 (V): HA 5.525 5.525 5.072 0.453 RESID 95 (V): C 175.119 175.119 174.745 0.374 RESID 95 (V): CA 60.741 60.741 61.217 -0.476 RESID 95 (V): CB 32.775 32.775 34.156 -1.381 RESID 96 (L): N 123.598 123.598 123.885 -0.287 RESID 96 (L): HA 4.937 4.937 4.718 0.219 RESID 96 (L): C 175.463 175.463 175.122 0.341 RESID 96 (L): CA 52.474 52.474 53.806 -1.332 RESID 96 (L): CB 44.256 44.256 45.732 -1.476 RESID 97 (L): N 121.684 121.684 123.608 -1.924 RESID 97 (L): HA 4.648 4.648 4.587 0.061 RESID 97 (L): C 175.441 175.441 174.507 0.934 RESID 97 (L): CA 53.821 53.821 53.883 -0.062 RESID 97 (L): CB 41.005 41.005 44.045 -3.040 RESID 98 (D): N 129.551 129.551 124.348 5.203 RESID 98 (D): HA 5.379 5.379 4.714 0.665 RESID 98 (D): C 179.146 179.146 175.769 3.377 RESID 98 (D): CA 52.501 52.501 53.676 -1.175 RESID 98 (D): CB 41.467 41.467 42.567 -1.100 RESID 99 (S): N 113.854 113.854 121.298 -7.444 RESID 99 (S): HA 4.478 4.478 4.611 -0.133 RESID 99 (S): C 174.906 174.906 175.133 -0.227 RESID 99 (S): CA 60.337 60.337 59.053 1.284 RESID 99 (S): CB 63.159 63.159 63.509 -0.350 RESID 100 (N): N 117.706 117.706 118.494 -0.788 RESID 100 (N): HA 5.128 5.128 4.842 0.286 RESID 100 (N): C 176.301 176.301 176.064 0.237 RESID 100 (N): CA 52.293 52.293 53.437 -1.144 RESID 100 (N): CB 40.019 40.019 40.481 -0.462 RESID 101 (G): N 109.370 109.370 108.519 0.851 RESID 101 (G): C 173.961 173.961 174.389 -0.428 RESID 101 (G): CA 46.247 46.247 45.760 0.487 RESID 102 (D): N 120.408 120.408 120.401 0.007 RESID 102 (D): HA 4.358 4.358 4.760 -0.402 RESID 102 (D): C 179.226 179.226 177.362 1.864 RESID 102 (D): CA 57.949 57.949 55.842 2.107 RESID 102 (D): CB 41.956 41.956 41.379 0.577 RESID 103 (F): N 128.310 128.310 121.702 6.608 RESID 103 (F): HA 4.740 4.740 4.162 0.578 RESID 103 (F): C 177.159 177.159 176.546 0.613 RESID 103 (F): CA 58.179 58.179 61.792 -3.613 RESID 103 (F): CB 38.377 38.377 39.431 -1.054 RESID 104 (K): N 124.680 124.680 117.982 6.698 RESID 104 (K): HA 3.236 3.236 3.953 -0.717 RESID 104 (K): C 178.501 178.501 178.556 -0.055 RESID 104 (K): CA 59.627 59.627 59.765 -0.138 RESID 104 (K): CB 31.783 31.783 31.759 0.024 RESID 105 (R): N 117.225 117.225 120.641 -3.416 RESID 105 (R): HA 4.161 4.161 4.039 0.122 RESID 105 (R): C 180.709 180.709 178.419 2.290 RESID 105 (R): CA 59.540 59.540 58.842 0.698 RESID 105 (R): CB 30.477 30.477 30.112 0.365 RESID 106 (A): N 123.074 123.074 122.486 0.588 RESID 106 (A): HA 4.147 4.147 4.049 0.098 RESID 106 (A): C 178.968 178.968 179.338 -0.370 RESID 106 (A): CA 54.594 54.594 54.488 0.106 RESID 106 (A): CB 18.287 18.287 18.577 -0.290 RESID 107 (M): N 113.426 113.426 113.923 -0.497 RESID 107 (M): HA 4.282 4.282 4.213 0.069 RESID 107 (M): C 174.904 174.904 175.535 -0.631 RESID 107 (M): CA 53.563 53.563 54.633 -1.070 RESID 107 (M): CB 31.370 31.370 32.235 -0.865 RESID 108 (N): N 117.106 117.106 117.801 -0.695 RESID 108 (N): HA 4.214 4.214 4.332 -0.118 RESID 108 (N): C 174.393 174.393 174.539 -0.146 RESID 108 (N): CA 53.938 53.938 53.479 0.459 RESID 108 (N): CB 37.254 37.254 36.871 0.383 RESID 109 (V): N 119.651 119.651 120.599 -0.948 RESID 109 (V): HA 3.726 3.726 3.925 -0.199 RESID 109 (V): C 175.377 175.377 176.325 -0.948 RESID 109 (V): CA 62.727 62.727 63.163 -0.436 RESID 109 (V): CB 31.792 31.792 30.587 1.205 RESID 110 (S): N 122.808 122.808 121.230 1.578 RESID 110 (S): HA 4.316 4.316 4.285 0.031 RESID 110 (S): C 173.382 173.382 174.390 -1.008 RESID 110 (S): CA 57.741 57.741 60.251 -2.510 RESID 110 (S): CB 63.635 63.635 63.681 -0.046 RESID 111 (L): N 123.879 123.879 119.908 3.971 RESID 111 (L): HA 4.345 4.345 4.530 -0.185 RESID 111 (L): C 175.207 175.207 174.333 0.874 RESID 111 (L): CA 55.023 55.023 54.363 0.660 RESID 111 (L): CB 43.342 43.342 45.367 -2.025 RESID 112 (I): N 112.832 112.832 119.193 -6.361 RESID 112 (I): HA 4.614 4.614 4.693 -0.079 RESID 112 (I): C 173.913 173.913 174.484 -0.571 RESID 112 (I): CA 57.945 57.945 57.510 0.435 RESID 112 (I): CB 39.832 39.832 38.149 1.683 RESID 113 (P): HA 4.619 4.619 5.002 -0.383 RESID 113 (P): C 174.724 174.724 175.583 -0.859 RESID 113 (P): CA 62.974 62.974 61.984 0.990 RESID 113 (P): CB 35.464 35.464 32.738 2.726 RESID 114 (A): N 126.123 126.123 123.222 2.901 RESID 114 (A): HA 5.169 5.169 4.951 0.218 RESID 114 (A): C 175.133 175.133 176.313 -1.180 RESID 114 (A): CA 51.816 51.816 50.650 1.166 RESID 114 (A): CB 22.527 22.527 22.249 0.278 RESID 115 (V): N 121.347 121.347 122.211 -0.864 RESID 115 (V): HA 5.587 5.587 5.176 0.411 RESID 115 (V): C 173.506 173.506 174.639 -1.133 RESID 115 (V): CA 60.027 60.027 60.479 -0.452 RESID 115 (V): CB 35.572 35.572 33.739 1.833 RESID 116 (F): N 122.258 122.258 127.196 -4.938 RESID 116 (F): HA 5.625 5.625 5.375 0.250 RESID 116 (F): C 175.842 175.842 174.953 0.889 RESID 116 (F): CA 55.997 55.997 56.806 -0.809 RESID 116 (F): CB 43.024 43.024 42.146 0.878 RESID 117 (I): N 119.538 119.538 124.728 -5.190 RESID 117 (I): HA 5.131 5.131 4.917 0.214 RESID 117 (I): C 174.029 174.029 175.149 -1.120 RESID 117 (I): CA 60.766 60.766 60.573 0.193 RESID 117 (I): CB 40.483 40.483 40.144 0.339 RESID 118 (V): N 128.664 128.664 127.653 1.011 RESID 118 (V): HA 5.015 5.015 4.731 0.284 RESID 118 (V): C 175.865 175.865 175.393 0.472 RESID 118 (V): CA 59.452 59.452 61.335 -1.883 RESID 118 (V): CB 34.291 34.291 33.428 0.863 RESID 119 (D): N 125.150 125.150 128.675 -3.525 RESID 119 (D): HA 4.425 4.425 4.707 -0.282 RESID 119 (D): C 177.927 177.927 177.879 0.048 RESID 119 (D): CA 52.485 52.485 53.810 -1.325 RESID 119 (D): CB 41.767 41.767 43.200 -1.433 RESID 120 (G): N 105.476 105.476 109.484 -4.008 RESID 120 (G): C 173.647 173.647 175.560 -1.913 RESID 120 (G): CA 46.183 46.183 47.667 -1.484 RESID 121 (N): N 116.298 116.298 119.235 -2.937 RESID 121 (N): HA 4.928 4.928 4.475 0.453 RESID 121 (N): C 175.582 175.582 176.100 -0.518 RESID 121 (N): CA 52.432 52.432 53.934 -1.502 RESID 121 (N): CB 39.681 39.681 39.317 0.364 RESID 122 (G): N 108.324 108.324 106.949 1.375 RESID 122 (G): C 173.243 173.243 172.940 0.303 RESID 122 (G): CA 45.825 45.825 45.360 0.465 RESID 123 (K): N 120.318 120.318 119.219 1.099 RESID 123 (K): HA 4.581 4.581 4.839 -0.258 RESID 123 (K): C 176.490 176.490 175.272 1.218 RESID 123 (K): CA 54.680 54.680 53.228 1.452 RESID 123 (K): CB 33.007 33.007 35.962 -2.955 RESID 124 (I): N 124.145 124.145 124.685 -0.540 RESID 124 (I): HA 4.430 4.430 4.474 -0.044 RESID 124 (I): C 177.303 177.303 176.278 1.025 RESID 124 (I): CA 62.482 62.482 62.956 -0.474 RESID 124 (I): CB 37.657 37.657 37.857 -0.200 RESID 125 (V): N 118.987 118.987 128.493 -9.506 RESID 125 (V): HA 4.653 4.653 4.175 0.478 RESID 125 (V): C 175.155 175.155 174.469 0.686 RESID 125 (V): CA 60.521 60.521 61.909 -1.388 RESID 125 (V): CB 32.977 32.977 33.843 -0.866 RESID 126 (Y): N 122.050 122.050 119.622 2.428 RESID 126 (Y): HA 4.816 4.816 4.689 0.127 RESID 126 (Y): C 172.978 172.978 172.884 0.094 RESID 126 (Y): CA 57.932 57.932 57.174 0.758 RESID 126 (Y): CB 42.882 42.882 41.408 1.474 RESID 127 (N): N 124.458 124.458 124.960 -0.502 RESID 127 (N): HA 5.155 5.155 4.937 0.218 RESID 127 (N): C 172.175 172.175 172.727 -0.552 RESID 127 (N): CA 51.828 51.828 51.846 -0.018 RESID 127 (N): CB 42.736 42.736 41.263 1.473 RESID 128 (H): N 119.649 119.649 123.140 -3.491 RESID 128 (H): HA 4.472 4.472 4.684 -0.212 RESID 128 (H): C 173.291 173.291 173.718 -0.427 RESID 128 (H): CA 55.948 55.948 55.107 0.841 RESID 128 (H): CB 32.510 32.510 32.714 -0.204 RESID 129 (T): N 123.076 123.076 119.874 3.202 RESID 129 (T): HA 5.040 5.040 4.396 0.644 RESID 129 (T): C 174.065 174.065 174.748 -0.683 RESID 129 (T): CA 60.620 60.620 61.648 -1.028 RESID 129 (T): CB 70.615 70.615 68.803 1.812 RESID 130 (G): N 109.396 109.396 116.617 -7.221 RESID 130 (G): C 172.612 172.612 174.286 -1.674 RESID 130 (G): CA 43.483 43.483 45.205 -1.722 RESID 131 (Y): N 118.589 118.589 117.215 1.374 RESID 131 (Y): HA 4.931 4.931 3.879 1.052 RESID 131 (Y): C 173.857 173.857 176.576 -2.719 RESID 131 (Y): CA 58.772 58.772 58.880 -0.108 RESID 131 (Y): CB 41.992 41.992 38.239 3.753 RESID 132 (T): N 123.208 123.208 109.321 13.887 RESID 132 (T): HA 4.103 4.103 3.466 0.637 RESID 132 (T): C 171.416 171.416 174.516 -3.100 RESID 132 (T): CA 59.561 59.561 63.895 -4.334 RESID 132 (T): CB 70.663 70.663 67.200 3.463 RESID 133 (E): N 123.118 123.118 125.188 -2.070 RESID 133 (E): HA 3.809 3.809 4.504 -0.695 RESID 133 (E): C 177.347 177.347 177.186 0.161 RESID 133 (E): CA 58.737 58.737 55.697 3.040 RESID 133 (E): CB 29.157 29.157 30.212 -1.055 RESID 134 (G): N 114.665 114.665 114.492 0.173 RESID 134 (G): C 177.490 177.490 174.798 2.692 RESID 134 (G): CA 45.465 45.465 45.045 0.420 RESID 135 (G): N 110.541 110.541 107.461 3.080 RESID 135 (G): C 176.161 176.161 175.200 0.961 RESID 135 (G): CA 46.742 46.742 45.238 1.504 RESID 136 (E): N 123.528 123.528 120.606 2.922 RESID 136 (E): HA 4.413 4.413 3.960 0.453 RESID 136 (E): C 176.984 176.984 178.141 -1.157 RESID 136 (E): CA 58.956 58.956 58.731 0.225 RESID 136 (E): CB 27.378 27.378 28.951 -1.573 RESID 137 (A): N 124.957 124.957 122.616 2.341 RESID 137 (A): HA 4.289 4.289 4.050 0.239 RESID 137 (A): C 180.111 180.111 179.908 0.203 RESID 137 (A): CA 54.647 54.647 54.960 -0.313 RESID 137 (A): CB 18.355 18.355 18.075 0.280 RESID 138 (E): N 115.858 115.858 118.713 -2.855 RESID 138 (E): HA 3.891 3.891 3.984 -0.093 RESID 138 (E): C 178.320 178.320 178.912 -0.592 RESID 138 (E): CA 58.320 58.320 58.682 -0.362 RESID 138 (E): CB 29.997 29.997 29.475 0.522 RESID 139 (L): N 115.828 115.828 120.774 -4.946 RESID 139 (L): HA 3.639 3.639 3.784 -0.145 RESID 139 (L): C 177.861 177.861 178.892 -1.031 RESID 139 (L): CA 56.736 56.736 58.123 -1.387 RESID 139 (L): CB 41.191 41.191 41.697 -0.505 RESID 140 (I): N 115.259 115.259 118.820 -3.561 RESID 140 (I): HA 3.446 3.446 2.962 0.484 RESID 140 (I): C 176.085 176.085 177.108 -1.023 RESID 140 (I): CA 58.843 58.843 63.346 -4.503 RESID 140 (I): CB 36.427 36.427 37.533 -1.106 RESID 141 (K): N 123.581 123.581 119.855 3.726 RESID 141 (K): HA 3.828 3.828 3.738 0.090 RESID 141 (K): C 178.695 178.695 178.671 0.024 RESID 141 (K): CA 60.198 60.198 59.998 0.200 RESID 141 (K): CB 32.514 32.514 32.206 0.308 RESID 142 (K): N 117.930 117.930 119.462 -1.532 RESID 142 (K): HA 4.048 4.048 3.968 0.080 RESID 142 (K): C 178.607 178.607 178.882 -0.275 RESID 142 (K): CA 57.133 57.133 58.416 -1.283 RESID 142 (K): CB 30.271 30.271 31.696 -1.425 RESID 143 (V): N 118.802 118.802 119.828 -1.026 RESID 143 (V): HA 3.320 3.320 3.501 -0.181 RESID 143 (V): C 177.590 177.590 178.172 -0.582 RESID 143 (V): CA 67.448 67.448 65.933 1.515 RESID 143 (V): CB 31.302 31.302 30.723 0.579 RESID 144 (R): N 117.949 117.949 117.799 0.150 RESID 144 (R): HA 3.708 3.708 3.989 -0.281 RESID 144 (R): C 178.924 178.924 179.020 -0.096 RESID 144 (R): CA 60.256 60.256 57.431 2.825 RESID 144 (R): CB 30.220 30.220 29.005 1.216 RESID 145 (E): N 118.177 118.177 119.918 -1.741 RESID 145 (E): HA 3.988 3.988 4.067 -0.079 RESID 145 (E): C 178.729 178.729 179.023 -0.294 RESID 145 (E): CA 58.947 58.947 58.813 0.134 RESID 145 (E): CB 29.598 29.598 28.880 0.718 RESID 146 (L): N 118.405 118.405 119.824 -1.419 RESID 146 (L): HA 4.201 4.201 4.083 0.118 RESID 146 (L): C 179.613 179.613 179.244 0.369 RESID 146 (L): CA 56.875 56.875 57.884 -1.009 RESID 146 (L): CB 42.336 42.336 41.685 0.651 RESID 147 (V): N 114.804 114.804 116.176 -1.372 RESID 147 (V): HA 4.144 4.144 3.713 0.431 RESID 147 (V): C 177.093 177.093 177.267 -0.174 RESID 147 (V): CA 63.374 63.374 65.330 -1.956 RESID 147 (V): CB 32.008 32.008 31.411 0.597 RESID 148 (K): N 121.535 121.535 118.357 3.178 RESID 148 (K): HA 4.152 4.152 3.932 0.220 RESID 148 (K): C 177.623 177.623 178.582 -0.959 RESID 148 (K): CA 57.966 57.966 58.798 -0.832 RESID 148 (K): CB 32.445 32.445 32.749 -0.304 RESID 149 (E): N 119.742 119.742 119.168 0.574 RESID 149 (E): HA 4.235 4.235 4.321 -0.085 RESID 149 (E): C 177.424 177.424 177.858 -0.434 RESID 149 (E): CA 57.211 57.211 58.244 -1.033 RESID 149 (E): CB 29.753 29.753 29.991 -0.238 RESID 150 (G): N 108.215 108.215 106.726 1.489 RESID 150 (G): C 174.247 174.247 173.432 0.815 RESID 150 (G): CA 45.477 45.477 44.432 1.045 RESID 151 (H): N 117.714 117.714 120.557 -2.843 RESID 151 (H): C 174.561 174.561 174.934 -0.373 RESID 151 (H): CA 55.467 55.467 56.952 -1.485 RESID 151 (H): CB 28.982 28.982 31.670 -2.688 RESID 155 (H): HA 4.652 4.652 4.048 0.604 RESID 155 (H): C 173.557 173.557 174.075 -0.518 RESID 155 (H): CA 55.602 55.602 56.919 -1.317 RESID 155 (H): CB 29.486 29.486 28.466 1.020 N HA C CA CB H RESID 6 (Y): -1.355 0.281 -0.838 -2.625 -0.226 ----- RESID 7 (A): 7.104 -0.095 0.793 -0.080 -0.141 ----- RESID 8 (Q): ----- 0.751 0.950 -2.396 2.202 ----- RESID 9 (L): 2.636 -0.150 -0.606 0.636 0.173 ----- RESID 10 (P): ----- 0.093 -1.097 -0.325 0.465 ----- RESID 11 (A): -0.388 -0.024 -1.775 0.070 0.995 ----- RESID 12 (V): 1.338 -0.132 -0.833 -0.025 -0.956 ----- RESID 13 (S): -0.790 0.504 -0.462 -1.280 -0.164 ----- RESID 14 (L): 1.069 0.268 0.562 -0.525 -3.154 ----- RESID 15 (K): -1.530 0.406 1.709 0.845 0.124 ----- RESID 16 (N): -7.016 0.583 1.808 -0.762 -0.364 ----- RESID 17 (I): -3.904 0.312 -0.871 -0.454 1.216 ----- RESID 18 (E): -1.915 0.358 -0.395 -0.970 0.069 ----- RESID 19 (G): -0.536 ----- 0.518 0.080 ----- ----- RESID 20 (K): 1.366 -0.206 0.229 0.566 -1.310 ----- RESID 21 (T): -2.453 -0.123 -0.622 0.448 0.590 ----- RESID 22 (V): 5.459 -0.464 -0.360 1.762 -0.172 ----- RESID 23 (Q): 1.764 0.081 1.743 -1.101 -0.755 ----- RESID 24 (T): -1.668 -0.589 -1.164 0.514 -0.573 ----- RESID 25 (N): -5.057 -0.211 -0.045 0.879 -2.441 ----- RESID 26 (K): 2.169 -0.462 -0.262 -1.325 -0.686 ----- RESID 27 (L): -0.062 0.177 -1.606 -1.417 0.100 ----- RESID 28 (E): 5.369 0.515 -0.093 -2.554 3.225 ----- RESID 29 (N): 0.950 0.200 1.071 -1.287 -1.970 ----- RESID 30 (A): 1.180 -0.303 0.582 0.516 -1.930 ----- RESID 31 (G): -2.529 ----- 1.003 0.175 ----- ----- RESID 32 (K): 1.490 0.031 0.041 1.061 -2.410 ----- RESID 33 (P): ----- 0.243 -1.393 0.049 0.559 ----- RESID 34 (M): -0.764 -0.228 -1.055 -0.495 -0.084 ----- RESID 35 (I): 0.839 -0.160 -0.449 -0.648 0.270 ----- RESID 36 (I): -1.903 0.317 -0.578 -0.714 1.245 ----- RESID 37 (S): -1.460 0.228 0.272 -1.278 1.303 ----- RESID 38 (F): 1.311 0.535 1.227 -0.130 2.361 ----- RESID 39 (F): -0.526 0.620 -2.288 0.266 3.226 ----- RESID 40 (A): -2.140 -0.203 0.365 0.623 1.280 ----- RESID 41 (T): 0.373 -0.277 -1.365 0.466 0.537 ----- RESID 42 (N): -2.492 -0.128 -0.200 -1.249 -1.270 ----- RESID 43 (C): 2.283 0.179 1.050 -0.516 -2.108 ----- RESID 44 (K): 5.045 -0.595 0.074 4.198 -1.873 ----- RESID 45 (P): ----- -0.231 0.757 1.926 0.465 ----- RESID 46 (C): -5.241 -0.273 1.079 2.109 1.423 ----- RESID 47 (L): 0.883 -0.075 2.111 0.540 -1.889 ----- RESID 48 (R): 4.188 0.248 0.770 0.075 1.615 ----- RESID 49 (E): 0.905 -0.575 -0.879 0.344 -2.581 ----- RESID 50 (L): -5.224 -0.079 1.392 0.022 -0.303 ----- RESID 51 (K): 4.088 0.440 -1.221 -0.999 0.112 ----- RESID 52 (A): 1.191 0.062 2.067 -0.007 -0.972 ----- RESID 53 (I): -2.400 0.051 -0.754 -0.128 1.033 ----- RESID 54 (Q): 3.178 -0.450 -1.277 0.608 -1.232 ----- RESID 55 (E): -3.184 -0.147 -0.856 -0.016 -0.206 ----- RESID 56 (V): -3.752 0.134 0.802 0.370 2.751 ----- RESID 57 (Y): 0.068 -0.200 0.310 -1.894 0.224 ----- RESID 58 (A): -0.760 0.193 1.245 0.189 -0.664 ----- RESID 59 (D): -0.801 0.042 0.688 -0.957 -1.157 ----- RESID 60 (W): 2.841 0.030 2.715 0.619 0.409 ----- RESID 61 (Q): 5.524 -0.253 1.084 3.462 2.026 ----- RESID 62 (D): 1.322 -0.079 0.502 0.473 -0.246 ----- RESID 63 (E): -0.103 -0.205 0.141 1.935 -0.230 ----- RESID 64 (T): -12.592 0.485 -0.629 -2.131 4.469 ----- RESID 65 (G): 0.178 ----- -0.295 0.282 ----- ----- RESID 66 (V): 1.273 -0.294 -4.854 -0.344 -1.395 ----- RESID 67 (R): -7.788 0.329 -1.655 -0.033 0.618 ----- RESID 68 (L): 5.571 0.447 -1.132 0.938 1.492 ----- RESID 69 (I): 8.320 -0.194 -1.406 0.659 0.217 ----- RESID 70 (A): 1.363 0.167 0.007 -1.202 -0.814 ----- RESID 71 (V): -1.380 -0.250 0.461 1.658 -2.671 ----- RESID 72 (S): -1.912 -0.370 0.520 -1.637 -0.346 ----- RESID 73 (I): 0.111 0.712 0.947 -2.712 -0.955 ----- RESID 74 (D): 1.983 -0.391 -1.310 0.724 -0.858 ----- RESID 75 (E): 1.164 0.015 -0.687 -1.245 1.255 ----- RESID 76 (G): 1.293 ----- 1.414 -1.148 ----- ----- RESID 77 (Q): 5.774 0.127 0.089 -0.608 0.259 ----- RESID 78 (N): -2.233 -0.088 -0.185 0.020 0.170 ----- RESID 79 (A): 0.509 -0.317 0.741 1.117 0.232 ----- RESID 80 (Q): -4.119 0.119 -0.575 -0.801 -0.203 ----- RESID 81 (K): -1.849 -0.132 -0.030 -0.908 0.029 ----- RESID 82 (V): -0.873 -0.421 -1.372 0.074 -0.606 ----- RESID 83 (K): 1.504 -0.127 -1.146 0.068 -0.035 ----- RESID 84 (P): ----- 0.157 1.497 0.102 -0.870 ----- RESID 85 (L): 1.881 0.115 -0.520 0.478 1.025 ----- RESID 86 (A): 2.046 -0.366 0.402 -0.281 1.117 ----- RESID 87 (D): -0.517 -0.033 1.993 -0.423 -1.050 ----- RESID 88 (G): 0.904 ----- -0.671 0.062 ----- ----- RESID 89 (N): -2.236 0.047 0.090 -0.095 0.613 ----- RESID 90 (G): 1.440 ----- 0.721 1.073 ----- ----- RESID 91 (W): -3.796 -0.203 2.745 1.039 0.790 ----- RESID 92 (E): -0.451 0.475 1.462 -0.691 1.005 ----- RESID 93 (Y): 2.525 -0.032 -0.201 -1.980 -2.230 ----- RESID 94 (E): 2.165 0.188 0.307 0.705 -0.735 ----- RESID 95 (V): 5.591 0.453 0.374 -0.476 -1.381 ----- RESID 96 (L): -0.287 0.219 0.341 -1.332 -1.476 ----- RESID 97 (L): -1.924 0.061 0.934 -0.062 -3.040 ----- RESID 98 (D): 5.203 0.665 3.377 -1.175 -1.100 ----- RESID 99 (S): -7.444 -0.133 -0.227 1.284 -0.350 ----- RESID 100 (N): -0.788 0.286 0.237 -1.144 -0.462 ----- RESID 101 (G): 0.851 ----- -0.428 0.487 ----- ----- RESID 102 (D): 0.007 -0.402 1.864 2.107 0.577 ----- RESID 103 (F): 6.608 0.578 0.613 -3.613 -1.054 ----- RESID 104 (K): 6.698 -0.717 -0.055 -0.138 0.024 ----- RESID 105 (R): -3.416 0.122 2.290 0.698 0.365 ----- RESID 106 (A): 0.588 0.098 -0.370 0.106 -0.290 ----- RESID 107 (M): -0.497 0.069 -0.631 -1.070 -0.865 ----- RESID 108 (N): -0.695 -0.118 -0.146 0.459 0.383 ----- RESID 109 (V): -0.948 -0.199 -0.948 -0.436 1.205 ----- RESID 110 (S): 1.578 0.031 -1.008 -2.510 -0.046 ----- RESID 111 (L): 3.971 -0.185 0.874 0.660 -2.025 ----- RESID 112 (I): -6.361 -0.079 -0.571 0.435 1.683 ----- RESID 113 (P): ----- -0.383 -0.859 0.990 2.726 ----- RESID 114 (A): 2.901 0.218 -1.180 1.166 0.278 ----- RESID 115 (V): -0.864 0.411 -1.133 -0.452 1.833 ----- RESID 116 (F): -4.938 0.250 0.889 -0.809 0.878 ----- RESID 117 (I): -5.190 0.214 -1.120 0.193 0.339 ----- RESID 118 (V): 1.011 0.284 0.472 -1.883 0.863 ----- RESID 119 (D): -3.525 -0.282 0.048 -1.325 -1.433 ----- RESID 120 (G): -4.008 ----- -1.913 -1.484 ----- ----- RESID 121 (N): -2.937 0.453 -0.518 -1.502 0.364 ----- RESID 122 (G): 1.375 ----- 0.303 0.465 ----- ----- RESID 123 (K): 1.099 -0.258 1.218 1.452 -2.955 ----- RESID 124 (I): -0.540 -0.044 1.025 -0.474 -0.200 ----- RESID 125 (V): -9.506 0.478 0.686 -1.388 -0.866 ----- RESID 126 (Y): 2.428 0.127 0.094 0.758 1.474 ----- RESID 127 (N): -0.502 0.218 -0.552 -0.018 1.473 ----- RESID 128 (H): -3.491 -0.212 -0.427 0.841 -0.204 ----- RESID 129 (T): 3.202 0.644 -0.683 -1.028 1.812 ----- RESID 130 (G): -7.221 ----- -1.674 -1.722 ----- ----- RESID 131 (Y): 1.374 1.052 -2.719 -0.108 3.753 ----- RESID 132 (T): 13.887 0.637 -3.100 -4.334 3.463 ----- RESID 133 (E): -2.070 -0.695 0.161 3.040 -1.055 ----- RESID 134 (G): 0.173 ----- 2.692 0.420 ----- ----- RESID 135 (G): 3.080 ----- 0.961 1.504 ----- ----- RESID 136 (E): 2.922 0.453 -1.157 0.225 -1.573 ----- RESID 137 (A): 2.341 0.239 0.203 -0.313 0.280 ----- RESID 138 (E): -2.855 -0.093 -0.592 -0.362 0.522 ----- RESID 139 (L): -4.946 -0.145 -1.031 -1.387 -0.505 ----- RESID 140 (I): -3.561 0.484 -1.023 -4.503 -1.106 ----- RESID 141 (K): 3.726 0.090 0.024 0.200 0.308 ----- RESID 142 (K): -1.532 0.080 -0.275 -1.283 -1.425 ----- RESID 143 (V): -1.026 -0.181 -0.582 1.515 0.579 ----- RESID 144 (R): 0.150 -0.281 -0.096 2.825 1.216 ----- RESID 145 (E): -1.741 -0.079 -0.294 0.134 0.718 ----- RESID 146 (L): -1.419 0.118 0.369 -1.009 0.651 ----- RESID 147 (V): -1.372 0.431 -0.174 -1.956 0.597 ----- RESID 148 (K): 3.178 0.220 -0.959 -0.832 -0.304 ----- RESID 149 (E): 0.574 -0.085 -0.434 -1.033 -0.238 ----- RESID 150 (G): 1.489 ----- 0.815 1.045 ----- ----- RESID 151 (H): -2.843 ----- -0.373 -1.485 -2.688 ----- RESID 155 (H): ----- 0.604 -0.518 -1.317 1.020 ----- DATA CS_STAT_INFO N RMS: 3.565 ppm Count: 141 Average Difference: 0.016 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 147 Average Difference: -0.072 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 148 Average Difference: 0.021 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 148 Average Difference: 0.204 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 135 Average Difference: -0.023 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 119.404 -4.463 RESID 5 (T): HA 4.198 4.198 4.553 -0.355 RESID 5 (T): C 174.003 174.003 173.373 0.630 RESID 5 (T): CA 61.656 61.656 62.505 -0.849 RESID 5 (T): CB 69.504 69.504 67.093 2.411 RESID 6 (Y): N 122.062 122.062 123.333 -1.271 RESID 6 (Y): HA 4.728 4.728 4.960 -0.232 RESID 6 (Y): C 175.518 175.518 176.062 -0.544 RESID 6 (Y): CA 57.113 57.113 58.359 -1.246 RESID 6 (Y): CB 39.272 39.272 39.819 -0.547 RESID 7 (A): N 124.450 124.450 117.938 6.512 RESID 7 (A): HA 4.423 4.423 4.654 -0.231 RESID 7 (A): C 176.982 176.982 176.306 0.676 RESID 7 (A): CA 52.262 52.262 51.546 0.716 RESID 7 (A): CB 19.732 19.732 20.201 -0.469 RESID 8 (Q): HA 4.696 4.696 3.977 0.719 RESID 8 (Q): C 175.508 175.508 174.481 1.027 RESID 8 (Q): CA 54.588 54.588 56.729 -2.141 RESID 8 (Q): CB 29.593 29.593 27.368 2.225 RESID 9 (L): N 122.487 122.487 118.991 3.496 RESID 9 (L): HA 4.474 4.474 4.731 -0.257 RESID 9 (L): C 174.640 174.640 175.369 -0.729 RESID 9 (L): CA 53.028 53.028 51.974 1.054 RESID 9 (L): CB 42.414 42.414 42.056 0.358 RESID 10 (P): HA 4.472 4.472 4.422 0.050 RESID 10 (P): C 174.783 174.783 175.611 -0.828 RESID 10 (P): CA 62.210 62.210 62.335 -0.125 RESID 10 (P): CB 32.821 32.821 32.315 0.506 RESID 11 (A): N 124.416 124.416 122.558 1.858 RESID 11 (A): HA 4.224 4.224 4.286 -0.062 RESID 11 (A): C 174.909 174.909 176.701 -1.792 RESID 11 (A): CA 52.203 52.203 51.984 0.218 RESID 11 (A): CB 18.839 18.839 17.876 0.963 RESID 12 (V): N 125.077 125.077 123.019 2.058 RESID 12 (V): HA 4.223 4.223 4.309 -0.086 RESID 12 (V): C 174.158 174.158 174.838 -0.680 RESID 12 (V): CA 60.890 60.890 61.405 -0.515 RESID 12 (V): CB 35.093 35.093 35.872 -0.779 RESID 13 (S): N 121.215 121.215 122.615 -1.400 RESID 13 (S): HA 5.237 5.237 5.092 0.145 RESID 13 (S): C 173.359 173.359 173.646 -0.287 RESID 13 (S): CA 57.182 57.182 58.572 -1.390 RESID 13 (S): CB 63.568 63.568 63.317 0.251 RESID 14 (L): N 125.354 125.354 124.777 0.577 RESID 14 (L): HA 4.894 4.894 4.603 0.291 RESID 14 (L): C 175.011 175.011 175.016 -0.005 RESID 14 (L): CA 53.484 53.484 53.074 0.410 RESID 14 (L): CB 44.239 44.239 44.928 -0.689 RESID 15 (K): N 118.560 118.560 119.700 -1.140 RESID 15 (K): HA 5.383 5.383 5.007 0.376 RESID 15 (K): C 176.965 176.965 175.820 1.145 RESID 15 (K): CA 54.561 54.561 54.134 0.427 RESID 15 (K): CB 35.204 35.204 34.434 0.770 RESID 16 (N): N 116.960 116.960 124.789 -7.829 RESID 16 (N): HA 5.680 5.680 5.261 0.419 RESID 16 (N): C 179.104 179.104 177.509 1.595 RESID 16 (N): CA 50.405 50.405 51.199 -0.794 RESID 16 (N): CB 40.083 40.083 39.795 0.288 RESID 17 (I): N 111.601 111.601 113.982 -2.381 RESID 17 (I): HA 4.190 4.190 4.057 0.133 RESID 17 (I): C 176.273 176.273 176.457 -0.184 RESID 17 (I): CA 64.251 64.251 63.486 0.765 RESID 17 (I): CB 38.499 38.499 37.420 1.079 RESID 18 (E): N 118.992 118.992 119.735 -0.743 RESID 18 (E): HA 4.503 4.503 4.296 0.207 RESID 18 (E): C 176.758 176.758 177.087 -0.329 RESID 18 (E): CA 55.977 55.977 56.039 -0.062 RESID 18 (E): CB 29.435 29.435 29.887 -0.452 RESID 19 (G): N 107.086 107.086 108.347 -1.261 RESID 19 (G): C 174.212 174.212 173.735 0.477 RESID 19 (G): CA 45.220 45.220 45.403 -0.183 RESID 20 (K): N 122.194 122.194 120.862 1.332 RESID 20 (K): HA 4.441 4.441 4.602 -0.161 RESID 20 (K): C 176.018 176.018 175.477 0.541 RESID 20 (K): CA 54.990 54.990 54.913 0.077 RESID 20 (K): CB 33.152 33.152 34.459 -1.307 RESID 21 (T): N 119.472 119.472 122.098 -2.626 RESID 21 (T): HA 4.480 4.480 4.763 -0.283 RESID 21 (T): C 173.994 173.994 174.406 -0.412 RESID 21 (T): CA 63.904 63.904 63.342 0.562 RESID 21 (T): CB 69.032 69.032 68.712 0.320 RESID 22 (V): N 129.625 129.625 125.221 4.404 RESID 22 (V): HA 4.157 4.157 4.573 -0.416 RESID 22 (V): C 173.673 173.673 174.363 -0.690 RESID 22 (V): CA 61.070 61.070 59.245 1.825 RESID 22 (V): CB 35.139 35.139 34.466 0.673 RESID 23 (Q): N 123.684 123.684 124.558 -0.874 RESID 23 (Q): HA 5.055 5.055 5.020 0.035 RESID 23 (Q): C 179.045 179.045 177.601 1.444 RESID 23 (Q): CA 53.588 53.588 54.768 -1.180 RESID 23 (Q): CB 29.296 29.296 30.440 -1.144 RESID 24 (T): N 117.201 117.201 118.664 -1.463 RESID 24 (T): HA 3.470 3.470 3.998 -0.528 RESID 24 (T): C 174.482 174.482 176.263 -1.781 RESID 24 (T): CA 65.770 65.770 66.105 -0.335 RESID 24 (T): CB 68.375 68.375 68.632 -0.257 RESID 25 (N): N 113.441 113.441 119.417 -5.976 RESID 25 (N): HA 4.501 4.501 4.550 -0.049 RESID 25 (N): C 174.968 174.968 175.355 -0.387 RESID 25 (N): CA 54.142 54.142 54.861 -0.720 RESID 25 (N): CB 35.940 35.940 37.441 -1.501 RESID 26 (K): N 118.724 118.724 116.007 2.717 RESID 26 (K): HA 4.321 4.321 4.268 0.053 RESID 26 (K): C 176.470 176.470 176.226 0.244 RESID 26 (K): CA 54.116 54.116 55.080 -0.964 RESID 26 (K): CB 31.801 31.801 32.439 -0.638 RESID 27 (L): N 122.384 122.384 124.749 -2.365 RESID 27 (L): HA 4.315 4.315 4.426 -0.111 RESID 27 (L): C 175.735 175.735 175.608 0.127 RESID 27 (L): CA 55.190 55.190 54.905 0.285 RESID 27 (L): CB 42.438 42.438 42.410 0.028 RESID 28 (E): N 118.714 118.714 126.537 -7.823 RESID 28 (E): HA 4.654 4.654 4.881 -0.227 RESID 28 (E): C 175.004 175.004 175.712 -0.708 RESID 28 (E): CA 55.033 55.033 55.708 -0.675 RESID 28 (E): CB 32.471 32.471 31.507 0.964 RESID 29 (N): N 118.958 118.958 124.081 -5.123 RESID 29 (N): HA 5.039 5.039 4.619 0.420 RESID 29 (N): C 175.106 175.106 174.958 0.148 RESID 29 (N): CA 52.172 52.172 55.345 -3.173 RESID 29 (N): CB 39.065 39.065 39.359 -0.294 RESID 30 (A): N 122.943 122.943 120.251 2.692 RESID 30 (A): HA 4.118 4.118 4.412 -0.294 RESID 30 (A): C 177.089 177.089 176.349 0.740 RESID 30 (A): CA 53.000 53.000 52.386 0.614 RESID 30 (A): CB 17.193 17.193 19.268 -2.075 RESID 31 (G): N 104.221 104.221 106.634 -2.413 RESID 31 (G): C 174.353 174.353 173.536 0.817 RESID 31 (G): CA 45.678 45.678 45.706 -0.028 RESID 32 (K): N 121.270 121.270 119.597 1.673 RESID 32 (K): HA 4.887 4.887 4.864 0.023 RESID 32 (K): C 174.197 174.197 174.495 -0.298 RESID 32 (K): CA 53.231 53.231 52.206 1.025 RESID 32 (K): CB 30.987 30.987 32.998 -2.010 RESID 33 (P): HA 4.676 4.676 4.615 0.061 RESID 33 (P): C 174.627 174.627 176.162 -1.535 RESID 33 (P): CA 63.060 63.060 63.039 0.021 RESID 33 (P): CB 32.887 32.887 32.298 0.589 RESID 34 (M): N 116.539 116.539 119.284 -2.745 RESID 34 (M): HA 5.257 5.257 5.604 -0.347 RESID 34 (M): C 174.180 174.180 175.014 -0.834 RESID 34 (M): CA 54.260 54.260 54.873 -0.614 RESID 34 (M): CB 38.346 38.346 38.222 0.124 RESID 35 (I): N 121.194 121.194 121.416 -0.222 RESID 35 (I): HA 4.940 4.940 5.179 -0.239 RESID 35 (I): C 174.248 174.248 174.926 -0.678 RESID 35 (I): CA 59.828 59.828 60.147 -0.319 RESID 35 (I): CB 41.280 41.280 41.125 0.155 RESID 36 (I): N 127.373 127.373 128.804 -1.431 RESID 36 (I): HA 5.200 5.200 4.708 0.492 RESID 36 (I): C 175.165 175.165 175.578 -0.413 RESID 36 (I): CA 59.667 59.667 60.566 -0.899 RESID 36 (I): CB 40.323 40.323 39.156 1.167 RESID 37 (S): N 121.610 121.610 123.051 -1.441 RESID 37 (S): HA 5.641 5.641 5.259 0.382 RESID 37 (S): C 174.154 174.154 173.769 0.385 RESID 37 (S): CA 56.105 56.105 57.596 -1.491 RESID 37 (S): CB 65.770 65.770 64.171 1.599 RESID 38 (F): N 127.399 127.399 126.151 1.248 RESID 38 (F): HA 5.611 5.611 5.233 0.378 RESID 38 (F): C 176.193 176.193 175.491 0.702 RESID 38 (F): CA 57.822 57.822 57.931 -0.109 RESID 38 (F): CB 41.772 41.772 39.946 1.826 RESID 39 (F): N 121.140 121.140 121.839 -0.699 RESID 39 (F): HA 5.665 5.665 5.042 0.623 RESID 39 (F): C 170.599 170.599 172.665 -2.066 RESID 39 (F): CA 55.882 55.882 55.943 -0.061 RESID 39 (F): CB 44.802 44.802 41.731 3.071 RESID 40 (A): N 118.751 118.751 120.960 -2.209 RESID 40 (A): HA 4.700 4.700 4.915 -0.215 RESID 40 (A): C 178.955 178.955 177.628 1.327 RESID 40 (A): CA 50.903 50.903 50.088 0.815 RESID 40 (A): CB 23.212 23.212 21.073 2.139 RESID 41 (T): N 114.549 114.549 116.851 -2.302 RESID 41 (T): HA 3.962 3.962 4.318 -0.356 RESID 41 (T): C 174.103 174.103 175.479 -1.376 RESID 41 (T): CA 65.436 65.436 64.186 1.250 RESID 41 (T): CB 69.548 69.548 68.867 0.681 RESID 42 (N): N 114.680 114.680 117.834 -3.154 RESID 42 (N): HA 4.836 4.836 4.842 -0.006 RESID 42 (N): C 174.368 174.368 174.697 -0.329 RESID 42 (N): CA 51.669 51.669 53.248 -1.579 RESID 42 (N): CB 37.433 37.433 39.479 -2.046 RESID 43 (C): N 120.986 120.986 119.028 1.958 RESID 43 (C): HA 4.911 4.911 4.852 0.059 RESID 43 (C): C 174.842 174.842 173.982 0.860 RESID 43 (C): CA 57.422 57.422 57.206 0.216 RESID 43 (C): CB 27.235 27.235 29.006 -1.770 RESID 44 (K): N 128.940 128.940 123.778 5.162 RESID 44 (K): HA 4.157 4.157 4.649 -0.492 RESID 44 (K): C 176.206 176.206 176.506 -0.300 RESID 44 (K): CA 62.084 62.084 58.209 3.875 RESID 44 (K): CB 29.683 29.683 31.496 -1.813 RESID 45 (P): HA 4.393 4.393 4.509 -0.116 RESID 45 (P): C 178.595 178.595 177.468 1.127 RESID 45 (P): CA 66.743 66.743 64.885 1.858 RESID 45 (P): CB 31.915 31.915 30.758 1.157 RESID 46 (C): N 110.156 110.156 115.118 -4.962 RESID 46 (C): HA 4.141 4.141 4.366 -0.225 RESID 46 (C): C 176.624 176.624 175.417 1.207 RESID 46 (C): CA 62.413 62.413 60.551 1.862 RESID 46 (C): CB 28.616 28.616 27.413 1.203 RESID 47 (L): N 119.607 119.607 122.671 -3.064 RESID 47 (L): HA 4.037 4.037 4.429 -0.392 RESID 47 (L): C 179.949 179.949 176.607 3.342 RESID 47 (L): CA 57.560 57.560 54.157 3.403 RESID 47 (L): CB 40.141 40.141 39.395 0.746 RESID 48 (R): N 120.141 120.141 121.974 -1.833 RESID 48 (R): HA 4.060 4.060 4.049 0.011 RESID 48 (R): C 178.718 178.718 178.348 0.370 RESID 48 (R): CA 59.030 59.030 58.795 0.235 RESID 48 (R): CB 29.563 29.563 29.687 -0.124 RESID 49 (E): N 120.590 120.590 120.400 0.190 RESID 49 (E): HA 3.322 3.322 4.136 -0.815 RESID 49 (E): C 177.497 177.497 178.337 -0.840 RESID 49 (E): CA 59.449 59.449 59.576 -0.127 RESID 49 (E): CB 26.739 26.739 28.938 -2.199 RESID 50 (L): N 116.601 116.601 121.121 -4.520 RESID 50 (L): HA 3.590 3.590 3.762 -0.172 RESID 50 (L): C 179.717 179.717 178.564 1.153 RESID 50 (L): CA 57.860 57.860 57.675 0.185 RESID 50 (L): CB 41.009 41.009 41.258 -0.249 RESID 51 (K): N 122.801 122.801 119.649 3.152 RESID 51 (K): HA 4.392 4.392 3.930 0.462 RESID 51 (K): C 177.296 177.296 178.685 -1.389 RESID 51 (K): CA 58.552 58.552 59.589 -1.037 RESID 51 (K): CB 32.238 32.238 32.404 -0.166 RESID 52 (A): N 123.142 123.142 121.521 1.621 RESID 52 (A): HA 4.076 4.076 4.064 0.012 RESID 52 (A): C 181.819 181.819 179.875 1.944 RESID 52 (A): CA 55.114 55.114 54.917 0.197 RESID 52 (A): CB 17.495 17.495 18.207 -0.712 RESID 53 (I): N 115.928 115.928 118.286 -2.358 RESID 53 (I): HA 3.003 3.003 2.848 0.155 RESID 53 (I): C 176.831 176.831 177.513 -0.682 RESID 53 (I): CA 64.313 64.313 64.375 -0.062 RESID 53 (I): CB 38.145 38.145 37.134 1.011 RESID 54 (Q): N 122.246 122.246 118.770 3.476 RESID 54 (Q): HA 3.582 3.582 4.011 -0.429 RESID 54 (Q): C 178.015 178.015 179.095 -1.080 RESID 54 (Q): CA 59.441 59.441 58.663 0.778 RESID 54 (Q): CB 27.434 27.434 28.710 -1.276 RESID 55 (E): N 114.946 114.946 118.666 -3.720 RESID 55 (E): HA 4.064 4.064 4.171 -0.107 RESID 55 (E): C 177.541 177.541 177.821 -0.280 RESID 55 (E): CA 58.736 58.736 59.044 -0.308 RESID 55 (E): CB 29.914 29.914 29.951 -0.037 RESID 56 (V): N 107.956 107.956 112.035 -4.079 RESID 56 (V): HA 4.623 4.623 4.498 0.125 RESID 56 (V): C 175.949 175.949 175.083 0.866 RESID 56 (V): CA 60.472 60.472 59.665 0.807 RESID 56 (V): CB 33.482 33.482 30.593 2.889 RESID 57 (Y): N 124.202 124.202 124.596 -0.394 RESID 57 (Y): HA 3.647 3.647 3.813 -0.166 RESID 57 (Y): C 176.660 176.660 176.041 0.619 RESID 57 (Y): CA 60.783 60.783 62.734 -1.951 RESID 57 (Y): CB 38.649 38.649 38.196 0.453 RESID 58 (A): N 119.802 119.802 120.650 -0.848 RESID 58 (A): HA 4.088 4.088 3.867 0.221 RESID 58 (A): C 180.596 180.596 179.507 1.089 RESID 58 (A): CA 55.189 55.189 55.027 0.162 RESID 58 (A): CB 17.417 17.417 17.987 -0.570 RESID 59 (D): N 118.866 118.866 119.269 -0.403 RESID 59 (D): HA 4.505 4.505 4.450 0.055 RESID 59 (D): C 179.159 179.159 178.579 0.580 RESID 59 (D): CA 57.203 57.203 57.539 -0.336 RESID 59 (D): CB 39.640 39.640 40.773 -1.133 RESID 60 (W): N 121.893 121.893 119.538 2.355 RESID 60 (W): HA 4.473 4.473 4.425 0.048 RESID 60 (W): C 181.140 181.140 178.780 2.360 RESID 60 (W): CA 59.403 59.403 59.004 0.399 RESID 60 (W): CB 29.213 29.213 28.760 0.453 RESID 61 (Q): N 121.783 121.783 115.937 5.846 RESID 61 (Q): HA 3.835 3.835 4.151 -0.316 RESID 61 (Q): C 179.025 179.025 177.798 1.227 RESID 61 (Q): CA 60.916 60.916 57.435 3.481 RESID 61 (Q): CB 29.891 29.891 27.993 1.898 RESID 62 (D): N 121.548 121.548 121.049 0.499 RESID 62 (D): HA 4.355 4.355 4.374 -0.019 RESID 62 (D): C 177.472 177.472 177.226 0.246 RESID 62 (D): CA 57.449 57.449 57.011 0.438 RESID 62 (D): CB 41.009 41.009 41.181 -0.172 RESID 63 (E): N 115.417 115.417 114.987 0.430 RESID 63 (E): HA 4.121 4.121 4.391 -0.270 RESID 63 (E): C 178.265 178.265 178.259 0.006 RESID 63 (E): CA 58.988 58.988 57.026 1.962 RESID 63 (E): CB 30.924 30.924 29.467 1.457 RESID 64 (T): N 103.005 103.005 115.514 -12.509 RESID 64 (T): HA 4.579 4.579 4.130 0.449 RESID 64 (T): C 175.048 175.048 175.845 -0.797 RESID 64 (T): CA 62.248 62.248 64.481 -2.233 RESID 64 (T): CB 73.620 73.620 68.832 4.788 RESID 65 (G): N 110.471 110.471 110.078 0.393 RESID 65 (G): C 173.734 173.734 174.497 -0.763 RESID 65 (G): CA 45.675 45.675 45.456 0.219 RESID 66 (V): N 119.619 119.619 119.352 0.267 RESID 66 (V): HA 4.160 4.160 4.198 -0.038 RESID 66 (V): C 170.844 170.844 176.019 -5.175 RESID 66 (V): CA 60.981 60.981 62.510 -1.529 RESID 66 (V): CB 31.653 31.653 32.368 -0.715 RESID 67 (R): N 120.403 120.403 128.484 -8.081 RESID 67 (R): HA 5.238 5.238 4.807 0.431 RESID 67 (R): C 173.220 173.220 175.360 -2.140 RESID 67 (R): CA 53.925 53.925 53.187 0.738 RESID 67 (R): CB 33.804 33.804 32.414 1.390 RESID 68 (L): N 126.577 126.577 123.732 2.845 RESID 68 (L): HA 5.459 5.459 5.220 0.239 RESID 68 (L): C 174.636 174.636 175.974 -1.338 RESID 68 (L): CA 54.601 54.601 53.778 0.823 RESID 68 (L): CB 45.216 45.216 43.584 1.632 RESID 69 (I): N 129.905 129.905 122.155 7.750 RESID 69 (I): HA 4.640 4.640 4.819 -0.179 RESID 69 (I): C 173.065 173.065 174.436 -1.371 RESID 69 (I): CA 60.414 60.414 59.766 0.648 RESID 69 (I): CB 40.067 40.067 40.022 0.045 RESID 70 (A): N 133.029 133.029 131.720 1.309 RESID 70 (A): HA 5.036 5.036 4.831 0.205 RESID 70 (A): C 175.375 175.375 175.441 -0.066 RESID 70 (A): CA 49.500 49.500 50.504 -1.004 RESID 70 (A): CB 19.405 19.405 20.102 -0.697 RESID 71 (V): N 123.813 123.813 126.103 -2.290 RESID 71 (V): HA 4.482 4.482 5.310 -0.828 RESID 71 (V): C 174.367 174.367 173.915 0.452 RESID 71 (V): CA 60.779 60.779 58.501 2.278 RESID 71 (V): CB 32.666 32.666 35.759 -3.093 RESID 72 (S): N 122.517 122.517 122.999 -0.482 RESID 72 (S): HA 3.865 3.865 4.830 -0.965 RESID 72 (S): C 176.426 176.426 176.153 0.273 RESID 72 (S): CA 56.172 56.172 56.407 -0.235 RESID 72 (S): CB 62.901 62.901 64.182 -1.281 RESID 73 (I): N 119.576 119.576 116.238 3.338 RESID 73 (I): HA 4.868 4.868 4.193 0.675 RESID 73 (I): C 176.271 176.271 175.587 0.684 RESID 73 (I): CA 60.100 60.100 62.640 -2.540 RESID 73 (I): CB 37.197 37.197 37.865 -0.668 RESID 74 (D): N 123.410 123.410 121.726 1.684 RESID 74 (D): HA 4.199 4.199 4.645 -0.446 RESID 74 (D): C 174.491 174.491 175.891 -1.400 RESID 74 (D): CA 55.760 55.760 54.539 1.221 RESID 74 (D): CB 41.437 41.437 42.011 -0.574 RESID 75 (E): N 120.980 120.980 118.805 2.175 RESID 75 (E): HA 4.682 4.682 4.408 0.274 RESID 75 (E): C 177.980 177.980 178.676 -0.696 RESID 75 (E): CA 55.019 55.019 56.821 -1.802 RESID 75 (E): CB 32.472 32.472 30.561 1.911 RESID 76 (G): N 109.958 109.958 109.102 0.856 RESID 76 (G): C 177.210 177.210 175.561 1.649 RESID 76 (G): CA 46.652 46.652 47.479 -0.827 RESID 77 (Q): N 125.703 125.703 119.718 5.985 RESID 77 (Q): HA 4.196 4.196 4.021 0.175 RESID 77 (Q): C 178.298 178.298 178.401 -0.103 RESID 77 (Q): CA 57.869 57.869 58.532 -0.663 RESID 77 (Q): CB 28.126 28.126 27.760 0.366 RESID 78 (N): N 117.664 117.664 119.624 -1.960 RESID 78 (N): HA 4.453 4.453 4.596 -0.143 RESID 78 (N): C 177.115 177.115 177.135 -0.020 RESID 78 (N): CA 55.350 55.350 55.342 0.008 RESID 78 (N): CB 37.864 37.864 37.951 -0.087 RESID 79 (A): N 121.741 121.741 121.644 0.097 RESID 79 (A): HA 3.891 3.891 4.154 -0.263 RESID 79 (A): C 179.621 179.621 178.726 0.895 RESID 79 (A): CA 54.769 54.769 53.733 1.036 RESID 79 (A): CB 18.206 18.206 18.018 0.188 RESID 80 (Q): N 114.342 114.342 118.209 -3.867 RESID 80 (Q): HA 4.210 4.210 4.080 0.130 RESID 80 (Q): C 176.696 176.696 177.275 -0.579 RESID 80 (Q): CA 57.253 57.253 58.069 -0.816 RESID 80 (Q): CB 28.322 28.322 28.413 -0.091 RESID 81 (K): N 116.226 116.226 118.038 -1.812 RESID 81 (K): HA 4.180 4.180 4.347 -0.167 RESID 81 (K): C 177.722 177.722 177.762 -0.040 RESID 81 (K): CA 56.848 56.848 57.623 -0.776 RESID 81 (K): CB 33.048 33.048 33.142 -0.094 RESID 82 (V): N 120.163 120.163 120.491 -0.328 RESID 82 (V): HA 3.397 3.397 3.880 -0.483 RESID 82 (V): C 176.247 176.247 177.897 -1.650 RESID 82 (V): CA 67.258 67.258 66.779 0.479 RESID 82 (V): CB 31.085 31.085 31.310 -0.225 RESID 83 (K): N 120.728 120.728 118.787 1.941 RESID 83 (K): HA 4.158 4.158 4.288 -0.130 RESID 83 (K): C 174.594 174.594 176.429 -1.835 RESID 83 (K): CA 61.809 61.809 61.674 0.135 RESID 83 (K): CB 30.317 30.317 30.306 0.011 RESID 84 (P): HA 4.350 4.350 4.296 0.054 RESID 84 (P): C 179.998 179.998 178.562 1.436 RESID 84 (P): CA 65.813 65.813 65.751 0.062 RESID 84 (P): CB 30.283 30.283 31.273 -0.990 RESID 85 (L): N 120.765 120.765 119.251 1.514 RESID 85 (L): HA 3.918 3.918 3.849 0.069 RESID 85 (L): C 177.888 177.888 178.499 -0.611 RESID 85 (L): CA 58.005 58.005 57.608 0.398 RESID 85 (L): CB 42.101 42.101 41.212 0.889 RESID 86 (A): N 123.670 123.670 121.939 1.731 RESID 86 (A): HA 2.743 2.743 3.912 -1.169 RESID 86 (A): C 179.728 179.728 179.618 0.110 RESID 86 (A): CA 54.774 54.774 55.421 -0.647 RESID 86 (A): CB 19.072 19.072 17.953 1.119 RESID 87 (D): N 117.639 117.639 118.394 -0.755 RESID 87 (D): HA 4.279 4.279 4.345 -0.066 RESID 87 (D): C 180.431 180.431 178.783 1.648 RESID 87 (D): CA 56.586 56.586 57.747 -1.161 RESID 87 (D): CB 39.823 39.823 40.918 -1.095 RESID 88 (G): N 108.238 108.238 107.348 0.890 RESID 88 (G): C 175.216 175.216 175.726 -0.510 RESID 88 (G): CA 46.250 46.250 46.298 -0.048 RESID 89 (N): N 115.573 115.573 117.626 -2.053 RESID 89 (N): HA 4.602 4.602 4.470 0.132 RESID 89 (N): C 175.372 175.372 175.368 0.004 RESID 89 (N): CA 53.360 53.360 53.374 -0.014 RESID 89 (N): CB 39.822 39.822 38.900 0.922 RESID 90 (G): N 109.618 109.618 107.348 2.270 RESID 90 (G): C 175.095 175.095 174.322 0.773 RESID 90 (G): CA 46.265 46.265 44.840 1.425 RESID 91 (W): N 117.678 117.678 121.801 -4.123 RESID 91 (W): HA 4.209 4.209 4.461 -0.252 RESID 91 (W): C 178.091 178.091 175.510 2.581 RESID 91 (W): CA 55.748 55.748 53.817 1.931 RESID 91 (W): CB 30.235 30.235 28.629 1.606 RESID 92 (E): N 120.230 120.230 126.890 -6.660 RESID 92 (E): HA 4.563 4.563 4.281 0.282 RESID 92 (E): C 176.086 176.086 174.608 1.478 RESID 92 (E): CA 54.856 54.856 55.142 -0.286 RESID 92 (E): CB 29.863 29.863 29.229 0.634 RESID 93 (Y): N 118.809 118.809 120.131 -1.322 RESID 93 (Y): HA 4.594 4.594 4.682 -0.088 RESID 93 (Y): C 175.068 175.068 175.249 -0.181 RESID 93 (Y): CA 53.914 53.914 56.046 -2.132 RESID 93 (Y): CB 38.532 38.532 40.286 -1.754 RESID 94 (E): N 124.019 124.019 122.265 1.754 RESID 94 (E): HA 4.679 4.679 4.396 0.283 RESID 94 (E): C 175.143 175.143 175.732 -0.589 RESID 94 (E): CA 56.550 56.550 56.713 -0.163 RESID 94 (E): CB 30.023 30.023 29.067 0.956 RESID 95 (V): N 128.400 128.400 126.275 2.125 RESID 95 (V): HA 5.525 5.525 4.672 0.853 RESID 95 (V): C 175.119 175.119 175.159 -0.040 RESID 95 (V): CA 60.741 60.741 62.356 -1.615 RESID 95 (V): CB 32.775 32.775 32.765 0.010 RESID 96 (L): N 123.598 123.598 127.904 -4.306 RESID 96 (L): HA 4.937 4.937 5.011 -0.074 RESID 96 (L): C 175.463 175.463 175.084 0.379 RESID 96 (L): CA 52.474 52.474 53.800 -1.327 RESID 96 (L): CB 44.256 44.256 45.866 -1.610 RESID 97 (L): N 121.684 121.684 123.656 -1.972 RESID 97 (L): HA 4.648 4.648 4.942 -0.294 RESID 97 (L): C 175.441 175.441 175.684 -0.243 RESID 97 (L): CA 53.821 53.821 53.431 0.390 RESID 97 (L): CB 41.005 41.005 43.227 -2.223 RESID 98 (D): N 129.551 129.551 124.272 5.279 RESID 98 (D): HA 5.379 5.379 4.679 0.700 RESID 98 (D): C 179.146 179.146 176.130 3.016 RESID 98 (D): CA 52.501 52.501 53.625 -1.124 RESID 98 (D): CB 41.467 41.467 42.435 -0.968 RESID 99 (S): N 113.854 113.854 121.990 -8.136 RESID 99 (S): HA 4.478 4.478 4.457 0.021 RESID 99 (S): C 174.906 174.906 175.412 -0.506 RESID 99 (S): CA 60.337 60.337 59.629 0.709 RESID 99 (S): CB 63.159 63.159 63.343 -0.183 RESID 100 (N): N 117.706 117.706 117.004 0.702 RESID 100 (N): HA 5.128 5.128 4.808 0.320 RESID 100 (N): C 176.301 176.301 175.811 0.490 RESID 100 (N): CA 52.293 52.293 52.927 -0.634 RESID 100 (N): CB 40.019 40.019 41.252 -1.233 RESID 101 (G): N 109.370 109.370 109.649 -0.279 RESID 101 (G): C 173.961 173.961 174.218 -0.257 RESID 101 (G): CA 46.247 46.247 45.775 0.472 RESID 102 (D): N 120.408 120.408 119.998 0.410 RESID 102 (D): HA 4.358 4.358 4.719 -0.361 RESID 102 (D): C 179.226 179.226 177.370 1.856 RESID 102 (D): CA 57.949 57.949 56.018 1.931 RESID 102 (D): CB 41.956 41.956 41.557 0.399 RESID 103 (F): N 128.310 128.310 122.009 6.301 RESID 103 (F): HA 4.740 4.740 4.146 0.594 RESID 103 (F): C 177.159 177.159 176.481 0.678 RESID 103 (F): CA 58.179 58.179 61.687 -3.508 RESID 103 (F): CB 38.377 38.377 39.285 -0.908 RESID 104 (K): N 124.680 124.680 118.387 6.293 RESID 104 (K): HA 3.236 3.236 3.761 -0.525 RESID 104 (K): C 178.501 178.501 178.647 -0.146 RESID 104 (K): CA 59.627 59.627 59.681 -0.054 RESID 104 (K): CB 31.783 31.783 31.713 0.070 RESID 105 (R): N 117.225 117.225 120.120 -2.895 RESID 105 (R): HA 4.161 4.161 4.038 0.123 RESID 105 (R): C 180.709 180.709 178.810 1.899 RESID 105 (R): CA 59.540 59.540 58.612 0.928 RESID 105 (R): CB 30.477 30.477 29.883 0.594 RESID 106 (A): N 123.074 123.074 122.740 0.334 RESID 106 (A): HA 4.147 4.147 4.035 0.112 RESID 106 (A): C 178.968 178.968 179.079 -0.111 RESID 106 (A): CA 54.594 54.594 54.597 -0.003 RESID 106 (A): CB 18.287 18.287 18.535 -0.248 RESID 107 (M): N 113.426 113.426 113.699 -0.273 RESID 107 (M): HA 4.282 4.282 4.293 -0.011 RESID 107 (M): C 174.904 174.904 175.528 -0.624 RESID 107 (M): CA 53.563 53.563 53.488 0.075 RESID 107 (M): CB 31.370 31.370 31.377 -0.007 RESID 108 (N): N 117.106 117.106 117.127 -0.021 RESID 108 (N): HA 4.214 4.214 4.320 -0.106 RESID 108 (N): C 174.393 174.393 174.462 -0.069 RESID 108 (N): CA 53.938 53.938 53.754 0.184 RESID 108 (N): CB 37.254 37.254 37.291 -0.036 RESID 109 (V): N 119.651 119.651 118.487 1.164 RESID 109 (V): HA 3.726 3.726 3.822 -0.096 RESID 109 (V): C 175.377 175.377 175.114 0.263 RESID 109 (V): CA 62.727 62.727 63.542 -0.815 RESID 109 (V): CB 31.792 31.792 30.310 1.482 RESID 110 (S): N 122.808 122.808 122.412 0.396 RESID 110 (S): HA 4.316 4.316 4.461 -0.145 RESID 110 (S): C 173.382 173.382 173.963 -0.581 RESID 110 (S): CA 57.741 57.741 59.753 -2.012 RESID 110 (S): CB 63.635 63.635 63.862 -0.227 RESID 111 (L): N 123.879 123.879 122.695 1.184 RESID 111 (L): HA 4.345 4.345 4.532 -0.187 RESID 111 (L): C 175.207 175.207 174.782 0.425 RESID 111 (L): CA 55.023 55.023 54.034 0.989 RESID 111 (L): CB 43.342 43.342 44.090 -0.748 RESID 112 (I): N 112.832 112.832 121.326 -8.494 RESID 112 (I): HA 4.614 4.614 4.540 0.074 RESID 112 (I): C 173.913 173.913 174.546 -0.633 RESID 112 (I): CA 57.945 57.945 58.160 -0.214 RESID 112 (I): CB 39.832 39.832 37.743 2.089 RESID 113 (P): HA 4.619 4.619 4.935 -0.316 RESID 113 (P): C 174.724 174.724 175.772 -1.048 RESID 113 (P): CA 62.974 62.974 61.969 1.005 RESID 113 (P): CB 35.464 35.464 32.858 2.606 RESID 114 (A): N 126.123 126.123 124.306 1.817 RESID 114 (A): HA 5.169 5.169 5.029 0.140 RESID 114 (A): C 175.133 175.133 176.148 -1.015 RESID 114 (A): CA 51.816 51.816 50.762 1.054 RESID 114 (A): CB 22.527 22.527 22.022 0.505 RESID 115 (V): N 121.347 121.347 123.215 -1.868 RESID 115 (V): HA 5.587 5.587 5.124 0.463 RESID 115 (V): C 173.506 173.506 174.502 -0.996 RESID 115 (V): CA 60.027 60.027 61.370 -1.343 RESID 115 (V): CB 35.572 35.572 34.368 1.204 RESID 116 (F): N 122.258 122.258 126.795 -4.537 RESID 116 (F): HA 5.625 5.625 5.441 0.184 RESID 116 (F): C 175.842 175.842 174.975 0.867 RESID 116 (F): CA 55.997 55.997 56.567 -0.570 RESID 116 (F): CB 43.024 43.024 42.276 0.748 RESID 117 (I): N 119.538 119.538 124.374 -4.836 RESID 117 (I): HA 5.131 5.131 4.709 0.422 RESID 117 (I): C 174.029 174.029 174.903 -0.874 RESID 117 (I): CA 60.766 60.766 60.745 0.021 RESID 117 (I): CB 40.483 40.483 40.160 0.323 RESID 118 (V): N 128.664 128.664 127.684 0.980 RESID 118 (V): HA 5.015 5.015 5.179 -0.164 RESID 118 (V): C 175.865 175.865 175.883 -0.018 RESID 118 (V): CA 59.452 59.452 60.658 -1.206 RESID 118 (V): CB 34.291 34.291 33.963 0.328 RESID 119 (D): N 125.150 125.150 128.225 -3.075 RESID 119 (D): HA 4.425 4.425 4.716 -0.291 RESID 119 (D): C 177.927 177.927 177.808 0.119 RESID 119 (D): CA 52.485 52.485 53.130 -0.645 RESID 119 (D): CB 41.767 41.767 42.079 -0.312 RESID 120 (G): N 105.476 105.476 104.656 0.820 RESID 120 (G): C 173.647 173.647 175.299 -1.652 RESID 120 (G): CA 46.183 46.183 46.632 -0.449 RESID 121 (N): N 116.298 116.298 118.099 -1.801 RESID 121 (N): HA 4.928 4.928 4.528 0.400 RESID 121 (N): C 175.582 175.582 175.208 0.374 RESID 121 (N): CA 52.432 52.432 53.433 -1.001 RESID 121 (N): CB 39.681 39.681 39.112 0.569 RESID 122 (G): N 108.324 108.324 107.726 0.598 RESID 122 (G): C 173.243 173.243 173.501 -0.258 RESID 122 (G): CA 45.825 45.825 45.921 -0.096 RESID 123 (K): N 120.318 120.318 118.021 2.297 RESID 123 (K): HA 4.581 4.581 4.850 -0.269 RESID 123 (K): C 176.490 176.490 175.422 1.068 RESID 123 (K): CA 54.680 54.680 53.130 1.550 RESID 123 (K): CB 33.007 33.007 34.792 -1.785 RESID 124 (I): N 124.145 124.145 123.768 0.377 RESID 124 (I): HA 4.430 4.430 4.293 0.137 RESID 124 (I): C 177.303 177.303 176.339 0.964 RESID 124 (I): CA 62.482 62.482 62.721 -0.239 RESID 124 (I): CB 37.657 37.657 37.928 -0.271 RESID 125 (V): N 118.987 118.987 129.188 -10.201 RESID 125 (V): HA 4.653 4.653 4.269 0.384 RESID 125 (V): C 175.155 175.155 174.433 0.722 RESID 125 (V): CA 60.521 60.521 61.966 -1.445 RESID 125 (V): CB 32.977 32.977 34.176 -1.200 RESID 126 (Y): N 122.050 122.050 118.924 3.126 RESID 126 (Y): HA 4.816 4.816 4.736 0.080 RESID 126 (Y): C 172.978 172.978 173.063 -0.085 RESID 126 (Y): CA 57.932 57.932 56.949 0.983 RESID 126 (Y): CB 42.882 42.882 41.553 1.329 RESID 127 (N): N 124.458 124.458 122.815 1.643 RESID 127 (N): HA 5.155 5.155 5.070 0.085 RESID 127 (N): C 172.175 172.175 173.052 -0.877 RESID 127 (N): CA 51.828 51.828 51.782 0.046 RESID 127 (N): CB 42.736 42.736 41.602 1.134 RESID 128 (H): N 119.649 119.649 121.518 -1.869 RESID 128 (H): HA 4.472 4.472 4.551 -0.079 RESID 128 (H): C 173.291 173.291 173.063 0.228 RESID 128 (H): CA 55.948 55.948 56.084 -0.136 RESID 128 (H): CB 32.510 32.510 33.360 -0.850 RESID 129 (T): N 123.076 123.076 119.089 3.987 RESID 129 (T): HA 5.040 5.040 4.394 0.646 RESID 129 (T): C 174.065 174.065 174.824 -0.759 RESID 129 (T): CA 60.620 60.620 60.859 -0.239 RESID 129 (T): CB 70.615 70.615 68.721 1.894 RESID 130 (G): N 109.396 109.396 116.817 -7.421 RESID 130 (G): C 172.612 172.612 175.088 -2.476 RESID 130 (G): CA 43.483 43.483 45.415 -1.932 RESID 131 (Y): N 118.589 118.589 119.097 -0.508 RESID 131 (Y): HA 4.931 4.931 4.710 0.221 RESID 131 (Y): C 173.857 173.857 176.003 -2.146 RESID 131 (Y): CA 58.772 58.772 57.828 0.944 RESID 131 (Y): CB 41.992 41.992 38.748 3.244 RESID 132 (T): N 123.208 123.208 111.618 11.590 RESID 132 (T): HA 4.103 4.103 3.863 0.240 RESID 132 (T): C 171.416 171.416 173.377 -1.961 RESID 132 (T): CA 59.561 59.561 62.857 -3.296 RESID 132 (T): CB 70.663 70.663 67.958 2.705 RESID 133 (E): N 123.118 123.118 120.140 2.978 RESID 133 (E): HA 3.809 3.809 4.104 -0.295 RESID 133 (E): C 177.347 177.347 177.258 0.089 RESID 133 (E): CA 58.737 58.737 57.582 1.155 RESID 133 (E): CB 29.157 29.157 29.377 -0.220 RESID 134 (G): N 114.665 114.665 110.417 4.248 RESID 134 (G): C 177.490 177.490 174.604 2.886 RESID 134 (G): CA 45.465 45.465 44.759 0.706 RESID 135 (G): N 110.541 110.541 107.176 3.365 RESID 135 (G): C 176.161 176.161 175.210 0.951 RESID 135 (G): CA 46.742 46.742 44.865 1.877 RESID 136 (E): N 123.528 123.528 121.708 1.820 RESID 136 (E): HA 4.413 4.413 3.965 0.448 RESID 136 (E): C 176.984 176.984 178.282 -1.298 RESID 136 (E): CA 58.956 58.956 58.076 0.880 RESID 136 (E): CB 27.378 27.378 28.610 -1.232 RESID 137 (A): N 124.957 124.957 122.638 2.319 RESID 137 (A): HA 4.289 4.289 4.059 0.230 RESID 137 (A): C 180.111 180.111 179.896 0.215 RESID 137 (A): CA 54.647 54.647 54.996 -0.349 RESID 137 (A): CB 18.355 18.355 18.011 0.344 RESID 138 (E): N 115.858 115.858 118.621 -2.763 RESID 138 (E): HA 3.891 3.891 3.916 -0.025 RESID 138 (E): C 178.320 178.320 178.605 -0.285 RESID 138 (E): CA 58.320 58.320 58.797 -0.477 RESID 138 (E): CB 29.997 29.997 29.398 0.599 RESID 139 (L): N 115.828 115.828 120.646 -4.818 RESID 139 (L): HA 3.639 3.639 3.771 -0.132 RESID 139 (L): C 177.861 177.861 178.945 -1.084 RESID 139 (L): CA 56.736 56.736 58.122 -1.386 RESID 139 (L): CB 41.191 41.191 41.570 -0.379 RESID 140 (I): N 115.259 115.259 118.977 -3.718 RESID 140 (I): HA 3.446 3.446 3.182 0.264 RESID 140 (I): C 176.085 176.085 177.030 -0.945 RESID 140 (I): CA 58.843 58.843 63.224 -4.381 RESID 140 (I): CB 36.427 36.427 37.668 -1.241 RESID 141 (K): N 123.581 123.581 120.291 3.290 RESID 141 (K): HA 3.828 3.828 3.747 0.081 RESID 141 (K): C 178.695 178.695 178.549 0.146 RESID 141 (K): CA 60.198 60.198 60.070 0.128 RESID 141 (K): CB 32.514 32.514 32.171 0.343 RESID 142 (K): N 117.930 117.930 119.498 -1.568 RESID 142 (K): HA 4.048 4.048 3.959 0.089 RESID 142 (K): C 178.607 178.607 178.943 -0.336 RESID 142 (K): CA 57.133 57.133 58.739 -1.606 RESID 142 (K): CB 30.271 30.271 31.820 -1.548 RESID 143 (V): N 118.802 118.802 119.434 -0.632 RESID 143 (V): HA 3.320 3.320 3.485 -0.165 RESID 143 (V): C 177.590 177.590 178.335 -0.745 RESID 143 (V): CA 67.448 67.448 65.987 1.461 RESID 143 (V): CB 31.302 31.302 30.788 0.514 RESID 144 (R): N 117.949 117.949 117.686 0.263 RESID 144 (R): HA 3.708 3.708 3.977 -0.269 RESID 144 (R): C 178.924 178.924 178.829 0.095 RESID 144 (R): CA 60.256 60.256 57.852 2.404 RESID 144 (R): CB 30.220 30.220 29.440 0.780 RESID 145 (E): N 118.177 118.177 120.735 -2.558 RESID 145 (E): HA 3.988 3.988 4.072 -0.084 RESID 145 (E): C 178.729 178.729 179.015 -0.286 RESID 145 (E): CA 58.947 58.947 59.052 -0.105 RESID 145 (E): CB 29.598 29.598 29.267 0.331 RESID 146 (L): N 118.405 118.405 118.750 -0.345 RESID 146 (L): HA 4.201 4.201 4.000 0.201 RESID 146 (L): C 179.613 179.613 178.966 0.647 RESID 146 (L): CA 56.875 56.875 57.551 -0.676 RESID 146 (L): CB 42.336 42.336 41.749 0.586 RESID 147 (V): N 114.804 114.804 118.679 -3.875 RESID 147 (V): HA 4.144 4.144 3.661 0.483 RESID 147 (V): C 177.093 177.093 178.532 -1.439 RESID 147 (V): CA 63.374 63.374 65.748 -2.374 RESID 147 (V): CB 32.008 32.008 31.470 0.538 RESID 148 (K): N 121.535 121.535 117.257 4.278 RESID 148 (K): HA 4.152 4.152 4.209 -0.057 RESID 148 (K): C 177.623 177.623 177.333 0.290 RESID 148 (K): CA 57.966 57.966 56.726 1.240 RESID 148 (K): CB 32.445 32.445 31.645 0.800 RESID 149 (E): N 119.742 119.742 118.500 1.242 RESID 149 (E): HA 4.235 4.235 4.115 0.120 RESID 149 (E): C 177.424 177.424 177.236 0.188 RESID 149 (E): CA 57.211 57.211 57.750 -0.539 RESID 149 (E): CB 29.753 29.753 29.726 0.027 RESID 150 (G): N 108.215 108.215 106.612 1.603 RESID 150 (G): C 174.247 174.247 173.617 0.630 RESID 150 (G): CA 45.477 45.477 44.838 0.639 RESID 151 (H): N 117.714 117.714 116.719 0.995 RESID 151 (H): C 174.561 174.561 174.002 0.559 RESID 151 (H): CA 55.467 55.467 56.434 -0.966 RESID 151 (H): CB 28.982 28.982 28.668 0.314 RESID 155 (H): HA 4.652 4.652 5.078 -0.426 RESID 155 (H): C 173.557 173.557 174.461 -0.904 RESID 155 (H): CA 55.602 55.602 54.524 1.078 RESID 155 (H): CB 29.486 29.486 31.105 -1.619 N HA C CA CB H RESID 6 (Y): -1.271 -0.232 -0.544 -1.246 -0.547 ----- RESID 7 (A): 6.512 -0.231 0.676 0.716 -0.469 ----- RESID 8 (Q): ----- 0.719 1.027 -2.141 2.225 ----- RESID 9 (L): 3.496 -0.257 -0.729 1.054 0.358 ----- RESID 10 (P): ----- 0.050 -0.828 -0.125 0.506 ----- RESID 11 (A): 1.858 -0.062 -1.792 0.218 0.963 ----- RESID 12 (V): 2.058 -0.086 -0.680 -0.515 -0.779 ----- RESID 13 (S): -1.400 0.145 -0.287 -1.390 0.251 ----- RESID 14 (L): 0.577 0.291 -0.005 0.410 -0.689 ----- RESID 15 (K): -1.140 0.376 1.145 0.427 0.770 ----- RESID 16 (N): -7.829 0.419 1.595 -0.794 0.288 ----- RESID 17 (I): -2.381 0.133 -0.184 0.765 1.079 ----- RESID 18 (E): -0.743 0.207 -0.329 -0.062 -0.452 ----- RESID 19 (G): -1.261 ----- 0.477 -0.183 ----- ----- RESID 20 (K): 1.332 -0.161 0.541 0.077 -1.307 ----- RESID 21 (T): -2.626 -0.283 -0.412 0.562 0.320 ----- RESID 22 (V): 4.404 -0.416 -0.690 1.825 0.673 ----- RESID 23 (Q): -0.874 0.035 1.444 -1.180 -1.144 ----- RESID 24 (T): -1.463 -0.528 -1.781 -0.335 -0.257 ----- RESID 25 (N): -5.976 -0.049 -0.387 -0.720 -1.501 ----- RESID 26 (K): 2.717 0.053 0.244 -0.964 -0.638 ----- RESID 27 (L): -2.365 -0.111 0.127 0.285 0.028 ----- RESID 28 (E): -7.823 -0.227 -0.708 -0.675 0.964 ----- RESID 29 (N): -5.123 0.420 0.148 -3.173 -0.294 ----- RESID 30 (A): 2.692 -0.294 0.740 0.614 -2.075 ----- RESID 31 (G): -2.413 ----- 0.817 -0.028 ----- ----- RESID 32 (K): 1.673 0.023 -0.298 1.025 -2.010 ----- RESID 33 (P): ----- 0.061 -1.535 0.021 0.589 ----- RESID 34 (M): -2.745 -0.347 -0.834 -0.614 0.124 ----- RESID 35 (I): -0.222 -0.239 -0.678 -0.319 0.155 ----- RESID 36 (I): -1.431 0.492 -0.413 -0.899 1.167 ----- RESID 37 (S): -1.441 0.382 0.385 -1.491 1.599 ----- RESID 38 (F): 1.248 0.378 0.702 -0.109 1.826 ----- RESID 39 (F): -0.699 0.623 -2.066 -0.061 3.071 ----- RESID 40 (A): -2.209 -0.215 1.327 0.815 2.139 ----- RESID 41 (T): -2.302 -0.356 -1.376 1.250 0.681 ----- RESID 42 (N): -3.154 -0.006 -0.329 -1.579 -2.046 ----- RESID 43 (C): 1.958 0.059 0.860 0.216 -1.770 ----- RESID 44 (K): 5.162 -0.492 -0.300 3.875 -1.813 ----- RESID 45 (P): ----- -0.116 1.127 1.858 1.157 ----- RESID 46 (C): -4.962 -0.225 1.207 1.862 1.203 ----- RESID 47 (L): -3.064 -0.392 3.342 3.403 0.746 ----- RESID 48 (R): -1.833 0.011 0.370 0.235 -0.124 ----- RESID 49 (E): 0.190 -0.815 -0.840 -0.127 -2.199 ----- RESID 50 (L): -4.520 -0.172 1.153 0.185 -0.249 ----- RESID 51 (K): 3.152 0.462 -1.389 -1.037 -0.166 ----- RESID 52 (A): 1.621 0.012 1.944 0.197 -0.712 ----- RESID 53 (I): -2.358 0.155 -0.682 -0.062 1.011 ----- RESID 54 (Q): 3.476 -0.429 -1.080 0.778 -1.276 ----- RESID 55 (E): -3.720 -0.107 -0.280 -0.308 -0.037 ----- RESID 56 (V): -4.079 0.125 0.866 0.807 2.889 ----- RESID 57 (Y): -0.394 -0.166 0.619 -1.951 0.453 ----- RESID 58 (A): -0.848 0.221 1.089 0.162 -0.570 ----- RESID 59 (D): -0.403 0.055 0.580 -0.336 -1.133 ----- RESID 60 (W): 2.355 0.048 2.360 0.399 0.453 ----- RESID 61 (Q): 5.846 -0.316 1.227 3.481 1.898 ----- RESID 62 (D): 0.499 -0.019 0.246 0.438 -0.172 ----- RESID 63 (E): 0.430 -0.270 0.006 1.962 1.457 ----- RESID 64 (T): -12.509 0.449 -0.797 -2.233 4.788 ----- RESID 65 (G): 0.393 ----- -0.763 0.219 ----- ----- RESID 66 (V): 0.267 -0.038 -5.175 -1.529 -0.715 ----- RESID 67 (R): -8.081 0.431 -2.140 0.738 1.390 ----- RESID 68 (L): 2.845 0.239 -1.338 0.823 1.632 ----- RESID 69 (I): 7.750 -0.179 -1.371 0.648 0.045 ----- RESID 70 (A): 1.309 0.205 -0.066 -1.004 -0.697 ----- RESID 71 (V): -2.290 -0.828 0.452 2.278 -3.093 ----- RESID 72 (S): -0.482 -0.965 0.273 -0.235 -1.281 ----- RESID 73 (I): 3.338 0.675 0.684 -2.540 -0.668 ----- RESID 74 (D): 1.684 -0.446 -1.400 1.221 -0.574 ----- RESID 75 (E): 2.175 0.274 -0.696 -1.802 1.911 ----- RESID 76 (G): 0.856 ----- 1.649 -0.827 ----- ----- RESID 77 (Q): 5.985 0.175 -0.103 -0.663 0.366 ----- RESID 78 (N): -1.960 -0.143 -0.020 0.008 -0.087 ----- RESID 79 (A): 0.097 -0.263 0.895 1.036 0.188 ----- RESID 80 (Q): -3.867 0.130 -0.579 -0.816 -0.091 ----- RESID 81 (K): -1.812 -0.167 -0.040 -0.776 -0.094 ----- RESID 82 (V): -0.328 -0.483 -1.650 0.479 -0.225 ----- RESID 83 (K): 1.941 -0.130 -1.835 0.135 0.011 ----- RESID 84 (P): ----- 0.054 1.436 0.062 -0.990 ----- RESID 85 (L): 1.514 0.069 -0.611 0.398 0.889 ----- RESID 86 (A): 1.731 -1.169 0.110 -0.647 1.119 ----- RESID 87 (D): -0.755 -0.066 1.648 -1.161 -1.095 ----- RESID 88 (G): 0.890 ----- -0.510 -0.048 ----- ----- RESID 89 (N): -2.053 0.132 0.004 -0.014 0.922 ----- RESID 90 (G): 2.270 ----- 0.773 1.425 ----- ----- RESID 91 (W): -4.123 -0.252 2.581 1.931 1.606 ----- RESID 92 (E): -6.660 0.282 1.478 -0.286 0.634 ----- RESID 93 (Y): -1.322 -0.088 -0.181 -2.132 -1.754 ----- RESID 94 (E): 1.754 0.283 -0.589 -0.163 0.956 ----- RESID 95 (V): 2.125 0.853 -0.040 -1.615 0.010 ----- RESID 96 (L): -4.306 -0.074 0.379 -1.327 -1.610 ----- RESID 97 (L): -1.972 -0.294 -0.243 0.390 -2.223 ----- RESID 98 (D): 5.279 0.700 3.016 -1.124 -0.968 ----- RESID 99 (S): -8.136 0.021 -0.506 0.709 -0.183 ----- RESID 100 (N): 0.702 0.320 0.490 -0.634 -1.233 ----- RESID 101 (G): -0.279 ----- -0.257 0.472 ----- ----- RESID 102 (D): 0.410 -0.361 1.856 1.931 0.399 ----- RESID 103 (F): 6.301 0.594 0.678 -3.508 -0.908 ----- RESID 104 (K): 6.293 -0.525 -0.146 -0.054 0.070 ----- RESID 105 (R): -2.895 0.123 1.899 0.928 0.594 ----- RESID 106 (A): 0.334 0.112 -0.111 -0.003 -0.248 ----- RESID 107 (M): -0.273 -0.011 -0.624 0.075 -0.007 ----- RESID 108 (N): -0.021 -0.106 -0.069 0.184 -0.036 ----- RESID 109 (V): 1.164 -0.096 0.263 -0.815 1.482 ----- RESID 110 (S): 0.396 -0.145 -0.581 -2.012 -0.227 ----- RESID 111 (L): 1.184 -0.187 0.425 0.989 -0.748 ----- RESID 112 (I): -8.494 0.074 -0.633 -0.214 2.089 ----- RESID 113 (P): ----- -0.316 -1.048 1.005 2.606 ----- RESID 114 (A): 1.817 0.140 -1.015 1.054 0.505 ----- RESID 115 (V): -1.868 0.463 -0.996 -1.343 1.204 ----- RESID 116 (F): -4.537 0.184 0.867 -0.570 0.748 ----- RESID 117 (I): -4.836 0.422 -0.874 0.021 0.323 ----- RESID 118 (V): 0.980 -0.164 -0.018 -1.206 0.328 ----- RESID 119 (D): -3.075 -0.291 0.119 -0.645 -0.312 ----- RESID 120 (G): 0.820 ----- -1.652 -0.449 ----- ----- RESID 121 (N): -1.801 0.400 0.374 -1.001 0.569 ----- RESID 122 (G): 0.598 ----- -0.258 -0.096 ----- ----- RESID 123 (K): 2.297 -0.269 1.068 1.550 -1.785 ----- RESID 124 (I): 0.377 0.137 0.964 -0.239 -0.271 ----- RESID 125 (V): -10.201 0.384 0.722 -1.445 -1.200 ----- RESID 126 (Y): 3.126 0.080 -0.085 0.983 1.329 ----- RESID 127 (N): 1.643 0.085 -0.877 0.046 1.134 ----- RESID 128 (H): -1.869 -0.079 0.228 -0.136 -0.850 ----- RESID 129 (T): 3.987 0.646 -0.759 -0.239 1.894 ----- RESID 130 (G): -7.421 ----- -2.476 -1.932 ----- ----- RESID 131 (Y): -0.508 0.221 -2.146 0.944 3.244 ----- RESID 132 (T): 11.590 0.240 -1.961 -3.296 2.705 ----- RESID 133 (E): 2.978 -0.295 0.089 1.155 -0.220 ----- RESID 134 (G): 4.248 ----- 2.886 0.706 ----- ----- RESID 135 (G): 3.365 ----- 0.951 1.877 ----- ----- RESID 136 (E): 1.820 0.448 -1.298 0.880 -1.232 ----- RESID 137 (A): 2.319 0.230 0.215 -0.349 0.344 ----- RESID 138 (E): -2.763 -0.025 -0.285 -0.477 0.599 ----- RESID 139 (L): -4.818 -0.132 -1.084 -1.386 -0.379 ----- RESID 140 (I): -3.718 0.264 -0.945 -4.381 -1.241 ----- RESID 141 (K): 3.290 0.081 0.146 0.128 0.343 ----- RESID 142 (K): -1.568 0.089 -0.336 -1.606 -1.548 ----- RESID 143 (V): -0.632 -0.165 -0.745 1.461 0.514 ----- RESID 144 (R): 0.263 -0.269 0.095 2.404 0.780 ----- RESID 145 (E): -2.558 -0.084 -0.286 -0.105 0.331 ----- RESID 146 (L): -0.345 0.201 0.647 -0.676 0.586 ----- RESID 147 (V): -3.875 0.483 -1.439 -2.374 0.538 ----- RESID 148 (K): 4.278 -0.057 0.290 1.240 0.800 ----- RESID 149 (E): 1.242 0.120 0.188 -0.539 0.027 ----- RESID 150 (G): 1.603 ----- 0.630 0.639 ----- ----- RESID 151 (H): 0.995 ----- 0.559 -0.966 0.314 ----- RESID 155 (H): ----- -0.426 -0.904 1.078 -1.619 ----- DATA CS_STAT_INFO N RMS: 3.628 ppm Count: 141 Average Difference: 0.359 +/- 3.623 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 147 Average Difference: -0.026 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 148 Average Difference: 0.034 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 148 Average Difference: 0.086 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 135 Average Difference: -0.159 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 117.588 -2.647 RESID 5 (T): HA 4.198 4.198 4.672 -0.474 RESID 5 (T): C 174.003 174.003 173.670 0.333 RESID 5 (T): CA 61.656 61.656 62.364 -0.709 RESID 5 (T): CB 69.504 69.504 68.205 1.299 RESID 6 (Y): N 122.062 122.062 125.227 -3.165 RESID 6 (Y): HA 4.728 4.728 4.869 -0.141 RESID 6 (Y): C 175.518 175.518 175.313 0.205 RESID 6 (Y): CA 57.113 57.113 58.715 -1.602 RESID 6 (Y): CB 39.272 39.272 40.369 -1.097 RESID 7 (A): N 124.450 124.450 117.450 7.000 RESID 7 (A): HA 4.423 4.423 4.604 -0.181 RESID 7 (A): C 176.982 176.982 176.369 0.613 RESID 7 (A): CA 52.262 52.262 52.165 0.097 RESID 7 (A): CB 19.732 19.732 20.270 -0.538 RESID 8 (Q): HA 4.696 4.696 3.942 0.753 RESID 8 (Q): C 175.508 175.508 174.473 1.035 RESID 8 (Q): CA 54.588 54.588 56.907 -2.319 RESID 8 (Q): CB 29.593 29.593 27.238 2.355 RESID 9 (L): N 122.487 122.487 119.056 3.431 RESID 9 (L): HA 4.474 4.474 4.617 -0.143 RESID 9 (L): C 174.640 174.640 175.291 -0.651 RESID 9 (L): CA 53.028 53.028 52.966 0.062 RESID 9 (L): CB 42.414 42.414 41.831 0.583 RESID 10 (P): HA 4.472 4.472 4.403 0.069 RESID 10 (P): C 174.783 174.783 175.769 -0.986 RESID 10 (P): CA 62.210 62.210 62.857 -0.647 RESID 10 (P): CB 32.821 32.821 32.357 0.464 RESID 11 (A): N 124.416 124.416 123.762 0.654 RESID 11 (A): HA 4.224 4.224 4.243 -0.019 RESID 11 (A): C 174.909 174.909 176.808 -1.899 RESID 11 (A): CA 52.203 52.203 52.186 0.017 RESID 11 (A): CB 18.839 18.839 17.929 0.910 RESID 12 (V): N 125.077 125.077 123.482 1.595 RESID 12 (V): HA 4.223 4.223 4.284 -0.061 RESID 12 (V): C 174.158 174.158 175.062 -0.904 RESID 12 (V): CA 60.890 60.890 61.437 -0.547 RESID 12 (V): CB 35.093 35.093 35.541 -0.448 RESID 13 (S): N 121.215 121.215 122.544 -1.329 RESID 13 (S): HA 5.237 5.237 4.832 0.405 RESID 13 (S): C 173.359 173.359 174.178 -0.819 RESID 13 (S): CA 57.182 57.182 58.284 -1.102 RESID 13 (S): CB 63.568 63.568 62.673 0.895 RESID 14 (L): N 125.354 125.354 125.723 -0.369 RESID 14 (L): HA 4.894 4.894 4.578 0.316 RESID 14 (L): C 175.011 175.011 175.443 -0.432 RESID 14 (L): CA 53.484 53.484 53.634 -0.150 RESID 14 (L): CB 44.239 44.239 44.419 -0.180 RESID 15 (K): N 118.560 118.560 119.394 -0.834 RESID 15 (K): HA 5.383 5.383 4.907 0.476 RESID 15 (K): C 176.965 176.965 175.591 1.374 RESID 15 (K): CA 54.561 54.561 54.264 0.297 RESID 15 (K): CB 35.204 35.204 34.766 0.438 RESID 16 (N): N 116.960 116.960 123.626 -6.666 RESID 16 (N): HA 5.680 5.680 4.985 0.695 RESID 16 (N): C 179.104 179.104 177.270 1.834 RESID 16 (N): CA 50.405 50.405 51.386 -0.981 RESID 16 (N): CB 40.083 40.083 40.314 -0.231 RESID 17 (I): N 111.601 111.601 114.575 -2.974 RESID 17 (I): HA 4.190 4.190 4.006 0.184 RESID 17 (I): C 176.273 176.273 176.531 -0.258 RESID 17 (I): CA 64.251 64.251 63.765 0.486 RESID 17 (I): CB 38.499 38.499 37.487 1.012 RESID 18 (E): N 118.992 118.992 119.349 -0.357 RESID 18 (E): HA 4.503 4.503 4.266 0.237 RESID 18 (E): C 176.758 176.758 177.057 -0.299 RESID 18 (E): CA 55.977 55.977 56.008 -0.031 RESID 18 (E): CB 29.435 29.435 29.553 -0.118 RESID 19 (G): N 107.086 107.086 108.300 -1.214 RESID 19 (G): C 174.212 174.212 173.684 0.528 RESID 19 (G): CA 45.220 45.220 45.321 -0.101 RESID 20 (K): N 122.194 122.194 120.414 1.780 RESID 20 (K): HA 4.441 4.441 4.719 -0.278 RESID 20 (K): C 176.018 176.018 175.325 0.693 RESID 20 (K): CA 54.990 54.990 54.296 0.694 RESID 20 (K): CB 33.152 33.152 35.076 -1.924 RESID 21 (T): N 119.472 119.472 120.110 -0.638 RESID 21 (T): HA 4.480 4.480 4.707 -0.227 RESID 21 (T): C 173.994 173.994 174.608 -0.614 RESID 21 (T): CA 63.904 63.904 63.761 0.143 RESID 21 (T): CB 69.032 69.032 68.653 0.379 RESID 22 (V): N 129.625 129.625 123.633 5.992 RESID 22 (V): HA 4.157 4.157 4.596 -0.439 RESID 22 (V): C 173.673 173.673 174.363 -0.690 RESID 22 (V): CA 61.070 61.070 59.749 1.321 RESID 22 (V): CB 35.139 35.139 34.622 0.517 RESID 23 (Q): N 123.684 123.684 125.255 -1.571 RESID 23 (Q): HA 5.055 5.055 4.983 0.072 RESID 23 (Q): C 179.045 179.045 177.687 1.358 RESID 23 (Q): CA 53.588 53.588 54.855 -1.267 RESID 23 (Q): CB 29.296 29.296 30.318 -1.022 RESID 24 (T): N 117.201 117.201 117.970 -0.769 RESID 24 (T): HA 3.470 3.470 3.966 -0.496 RESID 24 (T): C 174.482 174.482 176.540 -2.058 RESID 24 (T): CA 65.770 65.770 65.657 0.113 RESID 24 (T): CB 68.375 68.375 68.743 -0.368 RESID 25 (N): N 113.441 113.441 120.059 -6.618 RESID 25 (N): HA 4.501 4.501 4.567 -0.066 RESID 25 (N): C 174.968 174.968 175.776 -0.808 RESID 25 (N): CA 54.142 54.142 55.291 -1.149 RESID 25 (N): CB 35.940 35.940 38.506 -2.566 RESID 26 (K): N 118.724 118.724 115.940 2.784 RESID 26 (K): HA 4.321 4.321 4.137 0.184 RESID 26 (K): C 176.470 176.470 176.223 0.247 RESID 26 (K): CA 54.116 54.116 54.952 -0.836 RESID 26 (K): CB 31.801 31.801 31.987 -0.186 RESID 27 (L): N 122.384 122.384 123.860 -1.476 RESID 27 (L): HA 4.315 4.315 4.389 -0.074 RESID 27 (L): C 175.735 175.735 175.332 0.403 RESID 27 (L): CA 55.190 55.190 54.928 0.262 RESID 27 (L): CB 42.438 42.438 43.040 -0.602 RESID 28 (E): N 118.714 118.714 123.614 -4.900 RESID 28 (E): HA 4.654 4.654 4.624 0.030 RESID 28 (E): C 175.004 175.004 175.159 -0.155 RESID 28 (E): CA 55.033 55.033 55.209 -0.176 RESID 28 (E): CB 32.471 32.471 32.119 0.352 RESID 29 (N): N 118.958 118.958 117.527 1.431 RESID 29 (N): HA 5.039 5.039 4.721 0.318 RESID 29 (N): C 175.106 175.106 175.491 -0.385 RESID 29 (N): CA 52.172 52.172 53.542 -1.370 RESID 29 (N): CB 39.065 39.065 39.937 -0.872 RESID 30 (A): N 122.943 122.943 120.791 2.152 RESID 30 (A): HA 4.118 4.118 4.376 -0.258 RESID 30 (A): C 177.089 177.089 176.617 0.472 RESID 30 (A): CA 53.000 53.000 52.195 0.805 RESID 30 (A): CB 17.193 17.193 19.243 -2.050 RESID 31 (G): N 104.221 104.221 106.484 -2.263 RESID 31 (G): C 174.353 174.353 173.789 0.564 RESID 31 (G): CA 45.678 45.678 45.754 -0.076 RESID 32 (K): N 121.270 121.270 119.394 1.876 RESID 32 (K): HA 4.887 4.887 4.743 0.144 RESID 32 (K): C 174.197 174.197 174.675 -0.478 RESID 32 (K): CA 53.231 53.231 52.056 1.175 RESID 32 (K): CB 30.987 30.987 33.141 -2.154 RESID 33 (P): HA 4.676 4.676 4.530 0.146 RESID 33 (P): C 174.627 174.627 176.141 -1.514 RESID 33 (P): CA 63.060 63.060 63.192 -0.132 RESID 33 (P): CB 32.887 32.887 32.275 0.612 RESID 34 (M): N 116.539 116.539 118.506 -1.967 RESID 34 (M): HA 5.257 5.257 5.447 -0.190 RESID 34 (M): C 174.180 174.180 174.864 -0.684 RESID 34 (M): CA 54.260 54.260 54.885 -0.625 RESID 34 (M): CB 38.346 38.346 38.497 -0.151 RESID 35 (I): N 121.194 121.194 120.570 0.624 RESID 35 (I): HA 4.940 4.940 5.194 -0.254 RESID 35 (I): C 174.248 174.248 174.912 -0.664 RESID 35 (I): CA 59.828 59.828 60.221 -0.393 RESID 35 (I): CB 41.280 41.280 41.210 0.070 RESID 36 (I): N 127.373 127.373 129.083 -1.710 RESID 36 (I): HA 5.200 5.200 4.777 0.423 RESID 36 (I): C 175.165 175.165 175.576 -0.411 RESID 36 (I): CA 59.667 59.667 60.416 -0.749 RESID 36 (I): CB 40.323 40.323 39.267 1.056 RESID 37 (S): N 121.610 121.610 123.047 -1.437 RESID 37 (S): HA 5.641 5.641 5.401 0.240 RESID 37 (S): C 174.154 174.154 173.772 0.382 RESID 37 (S): CA 56.105 56.105 57.555 -1.450 RESID 37 (S): CB 65.770 65.770 64.423 1.347 RESID 38 (F): N 127.399 127.399 125.983 1.416 RESID 38 (F): HA 5.611 5.611 5.103 0.508 RESID 38 (F): C 176.193 176.193 175.577 0.616 RESID 38 (F): CA 57.822 57.822 57.782 0.040 RESID 38 (F): CB 41.772 41.772 39.761 2.010 RESID 39 (F): N 121.140 121.140 122.728 -1.588 RESID 39 (F): HA 5.665 5.665 5.078 0.587 RESID 39 (F): C 170.599 170.599 172.979 -2.380 RESID 39 (F): CA 55.882 55.882 55.819 0.063 RESID 39 (F): CB 44.802 44.802 41.649 3.153 RESID 40 (A): N 118.751 118.751 121.580 -2.829 RESID 40 (A): HA 4.700 4.700 4.723 -0.023 RESID 40 (A): C 178.955 178.955 177.883 1.072 RESID 40 (A): CA 50.903 50.903 50.491 0.412 RESID 40 (A): CB 23.212 23.212 21.649 1.563 RESID 41 (T): N 114.549 114.549 111.330 3.219 RESID 41 (T): HA 3.962 3.962 4.179 -0.217 RESID 41 (T): C 174.103 174.103 175.990 -1.887 RESID 41 (T): CA 65.436 65.436 65.051 0.385 RESID 41 (T): CB 69.548 69.548 68.940 0.608 RESID 42 (N): N 114.680 114.680 120.892 -6.212 RESID 42 (N): HA 4.836 4.836 4.868 -0.032 RESID 42 (N): C 174.368 174.368 174.905 -0.537 RESID 42 (N): CA 51.669 51.669 51.352 0.317 RESID 42 (N): CB 37.433 37.433 36.756 0.677 RESID 43 (C): N 120.986 120.986 119.346 1.640 RESID 43 (C): HA 4.911 4.911 4.512 0.399 RESID 43 (C): C 174.842 174.842 175.239 -0.397 RESID 43 (C): CA 57.422 57.422 59.182 -1.760 RESID 43 (C): CB 27.235 27.235 29.061 -1.826 RESID 44 (K): N 128.940 128.940 126.039 2.901 RESID 44 (K): HA 4.157 4.157 4.562 -0.405 RESID 44 (K): C 176.206 176.206 175.260 0.946 RESID 44 (K): CA 62.084 62.084 56.286 5.798 RESID 44 (K): CB 29.683 29.683 32.274 -2.591 RESID 45 (P): HA 4.393 4.393 4.695 -0.302 RESID 45 (P): C 178.595 178.595 176.177 2.418 RESID 45 (P): CA 66.743 66.743 62.641 4.102 RESID 45 (P): CB 31.915 31.915 31.135 0.780 RESID 46 (C): N 110.156 110.156 113.605 -3.449 RESID 46 (C): HA 4.141 4.141 4.119 0.022 RESID 46 (C): C 176.624 176.624 173.583 3.041 RESID 46 (C): CA 62.413 62.413 59.649 2.764 RESID 46 (C): CB 28.616 28.616 26.493 2.123 RESID 47 (L): N 119.607 119.607 116.567 3.040 RESID 47 (L): HA 4.037 4.037 3.969 0.068 RESID 47 (L): C 179.949 179.949 177.720 2.229 RESID 47 (L): CA 57.560 57.560 54.984 2.576 RESID 47 (L): CB 40.141 40.141 40.500 -0.359 RESID 48 (R): N 120.141 120.141 122.389 -2.248 RESID 48 (R): HA 4.060 4.060 3.966 0.094 RESID 48 (R): C 178.718 178.718 178.025 0.693 RESID 48 (R): CA 59.030 59.030 59.353 -0.323 RESID 48 (R): CB 29.563 29.563 30.203 -0.640 RESID 49 (E): N 120.590 120.590 119.975 0.615 RESID 49 (E): HA 3.322 3.322 3.904 -0.582 RESID 49 (E): C 177.497 177.497 178.636 -1.139 RESID 49 (E): CA 59.449 59.449 59.252 0.197 RESID 49 (E): CB 26.739 26.739 28.751 -2.012 RESID 50 (L): N 116.601 116.601 121.971 -5.370 RESID 50 (L): HA 3.590 3.590 3.824 -0.234 RESID 50 (L): C 179.717 179.717 178.692 1.025 RESID 50 (L): CA 57.860 57.860 57.647 0.213 RESID 50 (L): CB 41.009 41.009 41.457 -0.448 RESID 51 (K): N 122.801 122.801 120.141 2.660 RESID 51 (K): HA 4.392 4.392 4.078 0.314 RESID 51 (K): C 177.296 177.296 178.679 -1.383 RESID 51 (K): CA 58.552 58.552 58.395 0.157 RESID 51 (K): CB 32.238 32.238 31.911 0.327 RESID 52 (A): N 123.142 123.142 121.571 1.571 RESID 52 (A): HA 4.076 4.076 4.084 -0.008 RESID 52 (A): C 181.819 181.819 179.883 1.936 RESID 52 (A): CA 55.114 55.114 54.974 0.140 RESID 52 (A): CB 17.495 17.495 18.155 -0.660 RESID 53 (I): N 115.928 115.928 118.347 -2.419 RESID 53 (I): HA 3.003 3.003 2.916 0.087 RESID 53 (I): C 176.831 176.831 177.320 -0.489 RESID 53 (I): CA 64.313 64.313 64.386 -0.073 RESID 53 (I): CB 38.145 38.145 37.084 1.061 RESID 54 (Q): N 122.246 122.246 118.308 3.938 RESID 54 (Q): HA 3.582 3.582 4.027 -0.445 RESID 54 (Q): C 178.015 178.015 179.209 -1.194 RESID 54 (Q): CA 59.441 59.441 59.000 0.441 RESID 54 (Q): CB 27.434 27.434 28.675 -1.241 RESID 55 (E): N 114.946 114.946 118.748 -3.802 RESID 55 (E): HA 4.064 4.064 4.146 -0.082 RESID 55 (E): C 177.541 177.541 178.500 -0.959 RESID 55 (E): CA 58.736 58.736 59.003 -0.267 RESID 55 (E): CB 29.914 29.914 29.995 -0.081 RESID 56 (V): N 107.956 107.956 112.414 -4.458 RESID 56 (V): HA 4.623 4.623 4.431 0.192 RESID 56 (V): C 175.949 175.949 175.655 0.294 RESID 56 (V): CA 60.472 60.472 60.148 0.324 RESID 56 (V): CB 33.482 33.482 30.688 2.794 RESID 57 (Y): N 124.202 124.202 123.928 0.274 RESID 57 (Y): HA 3.647 3.647 3.821 -0.174 RESID 57 (Y): C 176.660 176.660 176.639 0.021 RESID 57 (Y): CA 60.783 60.783 63.169 -2.386 RESID 57 (Y): CB 38.649 38.649 38.565 0.084 RESID 58 (A): N 119.802 119.802 120.139 -0.337 RESID 58 (A): HA 4.088 4.088 3.870 0.218 RESID 58 (A): C 180.596 180.596 179.026 1.570 RESID 58 (A): CA 55.189 55.189 54.982 0.207 RESID 58 (A): CB 17.417 17.417 18.180 -0.763 RESID 59 (D): N 118.866 118.866 119.420 -0.554 RESID 59 (D): HA 4.505 4.505 4.481 0.024 RESID 59 (D): C 179.159 179.159 178.230 0.929 RESID 59 (D): CA 57.203 57.203 57.062 0.141 RESID 59 (D): CB 39.640 39.640 40.878 -1.238 RESID 60 (W): N 121.893 121.893 119.691 2.202 RESID 60 (W): HA 4.473 4.473 4.367 0.106 RESID 60 (W): C 181.140 181.140 178.759 2.381 RESID 60 (W): CA 59.403 59.403 59.102 0.300 RESID 60 (W): CB 29.213 29.213 28.884 0.328 RESID 61 (Q): N 121.783 121.783 116.336 5.447 RESID 61 (Q): HA 3.835 3.835 4.062 -0.227 RESID 61 (Q): C 179.025 179.025 178.343 0.682 RESID 61 (Q): CA 60.916 60.916 58.071 2.845 RESID 61 (Q): CB 29.891 29.891 27.825 2.066 RESID 62 (D): N 121.548 121.548 119.068 2.480 RESID 62 (D): HA 4.355 4.355 4.425 -0.070 RESID 62 (D): C 177.472 177.472 176.967 0.505 RESID 62 (D): CA 57.449 57.449 56.949 0.500 RESID 62 (D): CB 41.009 41.009 41.274 -0.265 RESID 63 (E): N 115.417 115.417 117.552 -2.135 RESID 63 (E): HA 4.121 4.121 4.381 -0.260 RESID 63 (E): C 178.265 178.265 178.586 -0.321 RESID 63 (E): CA 58.988 58.988 57.344 1.644 RESID 63 (E): CB 30.924 30.924 30.883 0.041 RESID 64 (T): N 103.005 103.005 115.087 -12.082 RESID 64 (T): HA 4.579 4.579 4.046 0.533 RESID 64 (T): C 175.048 175.048 175.359 -0.311 RESID 64 (T): CA 62.248 62.248 64.029 -1.781 RESID 64 (T): CB 73.620 73.620 69.080 4.540 RESID 65 (G): N 110.471 110.471 110.347 0.124 RESID 65 (G): C 173.734 173.734 173.788 -0.054 RESID 65 (G): CA 45.675 45.675 45.345 0.330 RESID 66 (V): N 119.619 119.619 118.955 0.664 RESID 66 (V): HA 4.160 4.160 4.332 -0.172 RESID 66 (V): C 170.844 170.844 174.984 -4.140 RESID 66 (V): CA 60.981 60.981 62.004 -1.023 RESID 66 (V): CB 31.653 31.653 32.932 -1.279 RESID 67 (R): N 120.403 120.403 126.908 -6.505 RESID 67 (R): HA 5.238 5.238 4.910 0.328 RESID 67 (R): C 173.220 173.220 175.266 -2.046 RESID 67 (R): CA 53.925 53.925 52.655 1.270 RESID 67 (R): CB 33.804 33.804 33.087 0.717 RESID 68 (L): N 126.577 126.577 121.268 5.309 RESID 68 (L): HA 5.459 5.459 5.173 0.286 RESID 68 (L): C 174.636 174.636 175.616 -0.980 RESID 68 (L): CA 54.601 54.601 53.553 1.048 RESID 68 (L): CB 45.216 45.216 44.059 1.157 RESID 69 (I): N 129.905 129.905 122.661 7.244 RESID 69 (I): HA 4.640 4.640 4.887 -0.247 RESID 69 (I): C 173.065 173.065 174.754 -1.689 RESID 69 (I): CA 60.414 60.414 59.694 0.721 RESID 69 (I): CB 40.067 40.067 39.556 0.511 RESID 70 (A): N 133.029 133.029 131.714 1.315 RESID 70 (A): HA 5.036 5.036 4.929 0.107 RESID 70 (A): C 175.375 175.375 175.702 -0.327 RESID 70 (A): CA 49.500 49.500 50.461 -0.961 RESID 70 (A): CB 19.405 19.405 19.535 -0.130 RESID 71 (V): N 123.813 123.813 126.535 -2.722 RESID 71 (V): HA 4.482 4.482 5.056 -0.574 RESID 71 (V): C 174.367 174.367 174.089 0.278 RESID 71 (V): CA 60.779 60.779 58.722 2.057 RESID 71 (V): CB 32.666 32.666 35.178 -2.512 RESID 72 (S): N 122.517 122.517 123.090 -0.573 RESID 72 (S): HA 3.865 3.865 4.353 -0.488 RESID 72 (S): C 176.426 176.426 175.843 0.583 RESID 72 (S): CA 56.172 56.172 56.919 -0.747 RESID 72 (S): CB 62.901 62.901 63.909 -1.008 RESID 73 (I): N 119.576 119.576 115.976 3.600 RESID 73 (I): HA 4.868 4.868 4.148 0.720 RESID 73 (I): C 176.271 176.271 175.122 1.149 RESID 73 (I): CA 60.100 60.100 62.170 -2.071 RESID 73 (I): CB 37.197 37.197 38.104 -0.907 RESID 74 (D): N 123.410 123.410 120.565 2.845 RESID 74 (D): HA 4.199 4.199 4.670 -0.471 RESID 74 (D): C 174.491 174.491 176.117 -1.626 RESID 74 (D): CA 55.760 55.760 54.031 1.729 RESID 74 (D): CB 41.437 41.437 42.224 -0.787 RESID 75 (E): N 120.980 120.980 120.012 0.968 RESID 75 (E): HA 4.682 4.682 4.170 0.512 RESID 75 (E): C 177.980 177.980 178.437 -0.457 RESID 75 (E): CA 55.019 55.019 57.068 -2.049 RESID 75 (E): CB 32.472 32.472 30.365 2.107 RESID 76 (G): N 109.958 109.958 109.305 0.653 RESID 76 (G): C 177.210 177.210 175.513 1.697 RESID 76 (G): CA 46.652 46.652 47.625 -0.973 RESID 77 (Q): N 125.703 125.703 120.490 5.213 RESID 77 (Q): HA 4.196 4.196 4.058 0.138 RESID 77 (Q): C 178.298 178.298 178.229 0.069 RESID 77 (Q): CA 57.869 57.869 58.475 -0.606 RESID 77 (Q): CB 28.126 28.126 26.981 1.145 RESID 78 (N): N 117.664 117.664 121.487 -3.823 RESID 78 (N): HA 4.453 4.453 4.562 -0.109 RESID 78 (N): C 177.115 177.115 177.053 0.062 RESID 78 (N): CA 55.350 55.350 55.721 -0.371 RESID 78 (N): CB 37.864 37.864 38.192 -0.328 RESID 79 (A): N 121.741 121.741 121.470 0.271 RESID 79 (A): HA 3.891 3.891 4.201 -0.310 RESID 79 (A): C 179.621 179.621 178.741 0.880 RESID 79 (A): CA 54.769 54.769 53.404 1.365 RESID 79 (A): CB 18.206 18.206 18.143 0.063 RESID 80 (Q): N 114.342 114.342 118.522 -4.180 RESID 80 (Q): HA 4.210 4.210 4.074 0.136 RESID 80 (Q): C 176.696 176.696 177.270 -0.574 RESID 80 (Q): CA 57.253 57.253 58.071 -0.818 RESID 80 (Q): CB 28.322 28.322 28.451 -0.129 RESID 81 (K): N 116.226 116.226 118.144 -1.918 RESID 81 (K): HA 4.180 4.180 4.280 -0.100 RESID 81 (K): C 177.722 177.722 177.810 -0.088 RESID 81 (K): CA 56.848 56.848 57.781 -0.932 RESID 81 (K): CB 33.048 33.048 33.021 0.027 RESID 82 (V): N 120.163 120.163 120.992 -0.829 RESID 82 (V): HA 3.397 3.397 3.836 -0.439 RESID 82 (V): C 176.247 176.247 177.699 -1.452 RESID 82 (V): CA 67.258 67.258 66.934 0.324 RESID 82 (V): CB 31.085 31.085 31.435 -0.350 RESID 83 (K): N 120.728 120.728 119.333 1.395 RESID 83 (K): HA 4.158 4.158 4.285 -0.127 RESID 83 (K): C 174.594 174.594 175.907 -1.313 RESID 83 (K): CA 61.809 61.809 61.499 0.310 RESID 83 (K): CB 30.317 30.317 30.723 -0.406 RESID 84 (P): HA 4.350 4.350 4.194 0.156 RESID 84 (P): C 179.998 179.998 178.315 1.683 RESID 84 (P): CA 65.813 65.813 65.472 0.341 RESID 84 (P): CB 30.283 30.283 31.172 -0.889 RESID 85 (L): N 120.765 120.765 119.122 1.643 RESID 85 (L): HA 3.918 3.918 3.781 0.137 RESID 85 (L): C 177.888 177.888 178.290 -0.402 RESID 85 (L): CA 58.005 58.005 57.520 0.485 RESID 85 (L): CB 42.101 42.101 40.936 1.165 RESID 86 (A): N 123.670 123.670 121.518 2.152 RESID 86 (A): HA 2.743 2.743 3.376 -0.633 RESID 86 (A): C 179.728 179.728 179.492 0.236 RESID 86 (A): CA 54.774 54.774 54.191 0.583 RESID 86 (A): CB 19.072 19.072 18.066 1.006 RESID 87 (D): N 117.639 117.639 117.167 0.472 RESID 87 (D): HA 4.279 4.279 4.293 -0.014 RESID 87 (D): C 180.431 180.431 177.727 2.704 RESID 87 (D): CA 56.586 56.586 56.516 0.070 RESID 87 (D): CB 39.823 39.823 40.673 -0.850 RESID 88 (G): N 108.238 108.238 107.442 0.796 RESID 88 (G): C 175.216 175.216 175.677 -0.461 RESID 88 (G): CA 46.250 46.250 45.915 0.335 RESID 89 (N): N 115.573 115.573 119.242 -3.669 RESID 89 (N): HA 4.602 4.602 4.546 0.056 RESID 89 (N): C 175.372 175.372 176.404 -1.032 RESID 89 (N): CA 53.360 53.360 52.595 0.765 RESID 89 (N): CB 39.822 39.822 38.520 1.302 RESID 90 (G): N 109.618 109.618 108.861 0.757 RESID 90 (G): C 175.095 175.095 174.356 0.739 RESID 90 (G): CA 46.265 46.265 44.970 1.295 RESID 91 (W): N 117.678 117.678 122.224 -4.546 RESID 91 (W): HA 4.209 4.209 3.957 0.252 RESID 91 (W): C 178.091 178.091 175.363 2.728 RESID 91 (W): CA 55.748 55.748 54.509 1.239 RESID 91 (W): CB 30.235 30.235 28.435 1.800 RESID 92 (E): N 120.230 120.230 124.172 -3.942 RESID 92 (E): HA 4.563 4.563 4.170 0.393 RESID 92 (E): C 176.086 176.086 174.890 1.196 RESID 92 (E): CA 54.856 54.856 55.370 -0.514 RESID 92 (E): CB 29.863 29.863 30.053 -0.190 RESID 93 (Y): N 118.809 118.809 115.160 3.649 RESID 93 (Y): HA 4.594 4.594 4.678 -0.084 RESID 93 (Y): C 175.068 175.068 174.542 0.526 RESID 93 (Y): CA 53.914 53.914 55.706 -1.792 RESID 93 (Y): CB 38.532 38.532 39.428 -0.896 RESID 94 (E): N 124.019 124.019 121.386 2.633 RESID 94 (E): HA 4.679 4.679 4.601 0.078 RESID 94 (E): C 175.143 175.143 175.007 0.136 RESID 94 (E): CA 56.550 56.550 55.370 1.181 RESID 94 (E): CB 30.023 30.023 30.894 -0.871 RESID 95 (V): N 128.400 128.400 122.811 5.589 RESID 95 (V): HA 5.525 5.525 4.695 0.830 RESID 95 (V): C 175.119 175.119 174.541 0.578 RESID 95 (V): CA 60.741 60.741 60.843 -0.102 RESID 95 (V): CB 32.775 32.775 33.057 -0.282 RESID 96 (L): N 123.598 123.598 125.810 -2.212 RESID 96 (L): HA 4.937 4.937 4.671 0.266 RESID 96 (L): C 175.463 175.463 174.288 1.175 RESID 96 (L): CA 52.474 52.474 53.528 -1.054 RESID 96 (L): CB 44.256 44.256 45.992 -1.736 RESID 97 (L): N 121.684 121.684 127.928 -6.244 RESID 97 (L): HA 4.648 4.648 5.003 -0.355 RESID 97 (L): C 175.441 175.441 174.654 0.787 RESID 97 (L): CA 53.821 53.821 53.145 0.676 RESID 97 (L): CB 41.005 41.005 44.134 -3.129 RESID 98 (D): N 129.551 129.551 125.077 4.474 RESID 98 (D): HA 5.379 5.379 4.680 0.699 RESID 98 (D): C 179.146 179.146 176.310 2.836 RESID 98 (D): CA 52.501 52.501 53.590 -1.089 RESID 98 (D): CB 41.467 41.467 42.321 -0.854 RESID 99 (S): N 113.854 113.854 122.023 -8.169 RESID 99 (S): HA 4.478 4.478 4.435 0.043 RESID 99 (S): C 174.906 174.906 175.416 -0.510 RESID 99 (S): CA 60.337 60.337 59.719 0.618 RESID 99 (S): CB 63.159 63.159 63.706 -0.547 RESID 100 (N): N 117.706 117.706 118.979 -1.273 RESID 100 (N): HA 5.128 5.128 4.752 0.376 RESID 100 (N): C 176.301 176.301 175.839 0.462 RESID 100 (N): CA 52.293 52.293 53.457 -1.164 RESID 100 (N): CB 40.019 40.019 40.429 -0.410 RESID 101 (G): N 109.370 109.370 107.186 2.184 RESID 101 (G): C 173.961 173.961 174.082 -0.121 RESID 101 (G): CA 46.247 46.247 45.693 0.554 RESID 102 (D): N 120.408 120.408 121.432 -1.024 RESID 102 (D): HA 4.358 4.358 4.649 -0.291 RESID 102 (D): C 179.226 179.226 177.030 2.196 RESID 102 (D): CA 57.949 57.949 56.210 1.739 RESID 102 (D): CB 41.956 41.956 41.241 0.715 RESID 103 (F): N 128.310 128.310 121.397 6.913 RESID 103 (F): HA 4.740 4.740 4.111 0.629 RESID 103 (F): C 177.159 177.159 176.920 0.239 RESID 103 (F): CA 58.179 58.179 61.847 -3.668 RESID 103 (F): CB 38.377 38.377 39.356 -0.979 RESID 104 (K): N 124.680 124.680 117.992 6.688 RESID 104 (K): HA 3.236 3.236 3.782 -0.546 RESID 104 (K): C 178.501 178.501 178.442 0.059 RESID 104 (K): CA 59.627 59.627 59.638 -0.011 RESID 104 (K): CB 31.783 31.783 31.653 0.130 RESID 105 (R): N 117.225 117.225 121.115 -3.890 RESID 105 (R): HA 4.161 4.161 3.985 0.176 RESID 105 (R): C 180.709 180.709 178.329 2.380 RESID 105 (R): CA 59.540 59.540 58.983 0.557 RESID 105 (R): CB 30.477 30.477 30.104 0.373 RESID 106 (A): N 123.074 123.074 121.419 1.655 RESID 106 (A): HA 4.147 4.147 4.026 0.121 RESID 106 (A): C 178.968 178.968 179.101 -0.133 RESID 106 (A): CA 54.594 54.594 54.412 0.182 RESID 106 (A): CB 18.287 18.287 18.721 -0.434 RESID 107 (M): N 113.426 113.426 113.626 -0.200 RESID 107 (M): HA 4.282 4.282 4.181 0.101 RESID 107 (M): C 174.904 174.904 175.283 -0.379 RESID 107 (M): CA 53.563 53.563 55.123 -1.560 RESID 107 (M): CB 31.370 31.370 32.095 -0.725 RESID 108 (N): N 117.106 117.106 114.649 2.457 RESID 108 (N): HA 4.214 4.214 4.323 -0.109 RESID 108 (N): C 174.393 174.393 174.299 0.094 RESID 108 (N): CA 53.938 53.938 54.044 -0.106 RESID 108 (N): CB 37.254 37.254 36.008 1.246 RESID 109 (V): N 119.651 119.651 119.354 0.297 RESID 109 (V): HA 3.726 3.726 3.884 -0.158 RESID 109 (V): C 175.377 175.377 175.020 0.357 RESID 109 (V): CA 62.727 62.727 63.650 -0.923 RESID 109 (V): CB 31.792 31.792 31.140 0.652 RESID 110 (S): N 122.808 122.808 123.219 -0.411 RESID 110 (S): HA 4.316 4.316 4.481 -0.165 RESID 110 (S): C 173.382 173.382 173.969 -0.587 RESID 110 (S): CA 57.741 57.741 59.291 -1.550 RESID 110 (S): CB 63.635 63.635 63.752 -0.117 RESID 111 (L): N 123.879 123.879 123.243 0.636 RESID 111 (L): HA 4.345 4.345 4.532 -0.187 RESID 111 (L): C 175.207 175.207 175.335 -0.128 RESID 111 (L): CA 55.023 55.023 54.113 0.910 RESID 111 (L): CB 43.342 43.342 43.284 0.058 RESID 112 (I): N 112.832 112.832 123.492 -10.660 RESID 112 (I): HA 4.614 4.614 4.553 0.061 RESID 112 (I): C 173.913 173.913 174.649 -0.736 RESID 112 (I): CA 57.945 57.945 58.249 -0.304 RESID 112 (I): CB 39.832 39.832 37.740 2.092 RESID 113 (P): HA 4.619 4.619 4.944 -0.325 RESID 113 (P): C 174.724 174.724 175.476 -0.752 RESID 113 (P): CA 62.974 62.974 62.010 0.964 RESID 113 (P): CB 35.464 35.464 33.191 2.273 RESID 114 (A): N 126.123 126.123 120.692 5.431 RESID 114 (A): HA 5.169 5.169 4.838 0.331 RESID 114 (A): C 175.133 175.133 175.895 -0.762 RESID 114 (A): CA 51.816 51.816 51.020 0.796 RESID 114 (A): CB 22.527 22.527 22.614 -0.087 RESID 115 (V): N 121.347 121.347 121.215 0.132 RESID 115 (V): HA 5.587 5.587 5.053 0.534 RESID 115 (V): C 173.506 173.506 174.454 -0.948 RESID 115 (V): CA 60.027 60.027 60.551 -0.524 RESID 115 (V): CB 35.572 35.572 33.689 1.883 RESID 116 (F): N 122.258 122.258 127.093 -4.835 RESID 116 (F): HA 5.625 5.625 5.443 0.182 RESID 116 (F): C 175.842 175.842 174.940 0.902 RESID 116 (F): CA 55.997 55.997 56.691 -0.694 RESID 116 (F): CB 43.024 43.024 42.279 0.745 RESID 117 (I): N 119.538 119.538 123.692 -4.154 RESID 117 (I): HA 5.131 5.131 4.847 0.284 RESID 117 (I): C 174.029 174.029 175.117 -1.088 RESID 117 (I): CA 60.766 60.766 60.563 0.203 RESID 117 (I): CB 40.483 40.483 40.376 0.108 RESID 118 (V): N 128.664 128.664 127.190 1.474 RESID 118 (V): HA 5.015 5.015 5.006 0.009 RESID 118 (V): C 175.865 175.865 176.170 -0.305 RESID 118 (V): CA 59.452 59.452 60.939 -1.487 RESID 118 (V): CB 34.291 34.291 33.722 0.569 RESID 119 (D): N 125.150 125.150 127.404 -2.254 RESID 119 (D): HA 4.425 4.425 4.636 -0.211 RESID 119 (D): C 177.927 177.927 177.491 0.436 RESID 119 (D): CA 52.485 52.485 53.599 -1.114 RESID 119 (D): CB 41.767 41.767 40.987 0.780 RESID 120 (G): N 105.476 105.476 105.781 -0.305 RESID 120 (G): C 173.647 173.647 174.947 -1.300 RESID 120 (G): CA 46.183 46.183 46.712 -0.529 RESID 121 (N): N 116.298 116.298 119.533 -3.235 RESID 121 (N): HA 4.928 4.928 4.451 0.477 RESID 121 (N): C 175.582 175.582 175.773 -0.191 RESID 121 (N): CA 52.432 52.432 54.688 -2.256 RESID 121 (N): CB 39.681 39.681 39.645 0.036 RESID 122 (G): N 108.324 108.324 106.075 2.249 RESID 122 (G): C 173.243 173.243 172.847 0.396 RESID 122 (G): CA 45.825 45.825 44.817 1.008 RESID 123 (K): N 120.318 120.318 119.394 0.924 RESID 123 (K): HA 4.581 4.581 5.085 -0.504 RESID 123 (K): C 176.490 176.490 175.464 1.026 RESID 123 (K): CA 54.680 54.680 53.229 1.451 RESID 123 (K): CB 33.007 33.007 35.134 -2.127 RESID 124 (I): N 124.145 124.145 122.935 1.210 RESID 124 (I): HA 4.430 4.430 4.328 0.102 RESID 124 (I): C 177.303 177.303 176.382 0.921 RESID 124 (I): CA 62.482 62.482 63.049 -0.567 RESID 124 (I): CB 37.657 37.657 37.626 0.032 RESID 125 (V): N 118.987 118.987 128.616 -9.629 RESID 125 (V): HA 4.653 4.653 4.326 0.327 RESID 125 (V): C 175.155 175.155 174.996 0.159 RESID 125 (V): CA 60.521 60.521 62.797 -2.276 RESID 125 (V): CB 32.977 32.977 33.970 -0.993 RESID 126 (Y): N 122.050 122.050 121.230 0.820 RESID 126 (Y): HA 4.816 4.816 4.737 0.079 RESID 126 (Y): C 172.978 172.978 172.899 0.079 RESID 126 (Y): CA 57.932 57.932 56.851 1.081 RESID 126 (Y): CB 42.882 42.882 40.793 2.089 RESID 127 (N): N 124.458 124.458 125.823 -1.365 RESID 127 (N): HA 5.155 5.155 4.797 0.358 RESID 127 (N): C 172.175 172.175 173.060 -0.885 RESID 127 (N): CA 51.828 51.828 51.608 0.220 RESID 127 (N): CB 42.736 42.736 41.060 1.676 RESID 128 (H): N 119.649 119.649 124.293 -4.644 RESID 128 (H): HA 4.472 4.472 4.668 -0.196 RESID 128 (H): C 173.291 173.291 173.483 -0.192 RESID 128 (H): CA 55.948 55.948 55.088 0.860 RESID 128 (H): CB 32.510 32.510 32.272 0.238 RESID 129 (T): N 123.076 123.076 119.091 3.985 RESID 129 (T): HA 5.040 5.040 4.264 0.776 RESID 129 (T): C 174.065 174.065 174.474 -0.409 RESID 129 (T): CA 60.620 60.620 61.356 -0.736 RESID 129 (T): CB 70.615 70.615 69.114 1.501 RESID 130 (G): N 109.396 109.396 113.440 -4.044 RESID 130 (G): C 172.612 172.612 173.265 -0.653 RESID 130 (G): CA 43.483 43.483 44.711 -1.228 RESID 131 (Y): N 118.589 118.589 119.618 -1.029 RESID 131 (Y): HA 4.931 4.931 4.787 0.144 RESID 131 (Y): C 173.857 173.857 174.790 -0.933 RESID 131 (Y): CA 58.772 58.772 56.131 2.641 RESID 131 (Y): CB 41.992 41.992 39.603 2.389 RESID 132 (T): N 123.208 123.208 116.770 6.438 RESID 132 (T): HA 4.103 4.103 4.090 0.013 RESID 132 (T): C 171.416 171.416 173.525 -2.109 RESID 132 (T): CA 59.561 59.561 60.780 -1.219 RESID 132 (T): CB 70.663 70.663 68.374 2.289 RESID 133 (E): N 123.118 123.118 120.824 2.294 RESID 133 (E): HA 3.809 3.809 4.144 -0.335 RESID 133 (E): C 177.347 177.347 176.840 0.507 RESID 133 (E): CA 58.737 58.737 57.463 1.274 RESID 133 (E): CB 29.157 29.157 29.099 0.058 RESID 134 (G): N 114.665 114.665 110.372 4.293 RESID 134 (G): C 177.490 177.490 175.208 2.282 RESID 134 (G): CA 45.465 45.465 44.705 0.760 RESID 135 (G): N 110.541 110.541 107.745 2.796 RESID 135 (G): C 176.161 176.161 175.390 0.771 RESID 135 (G): CA 46.742 46.742 45.067 1.675 RESID 136 (E): N 123.528 123.528 121.182 2.346 RESID 136 (E): HA 4.413 4.413 4.023 0.390 RESID 136 (E): C 176.984 176.984 177.846 -0.862 RESID 136 (E): CA 58.956 58.956 58.643 0.313 RESID 136 (E): CB 27.378 27.378 28.396 -1.018 RESID 137 (A): N 124.957 124.957 122.696 2.261 RESID 137 (A): HA 4.289 4.289 4.055 0.234 RESID 137 (A): C 180.111 180.111 179.784 0.327 RESID 137 (A): CA 54.647 54.647 54.982 -0.335 RESID 137 (A): CB 18.355 18.355 18.128 0.227 RESID 138 (E): N 115.858 115.858 118.588 -2.730 RESID 138 (E): HA 3.891 3.891 3.930 -0.039 RESID 138 (E): C 178.320 178.320 178.802 -0.482 RESID 138 (E): CA 58.320 58.320 58.656 -0.336 RESID 138 (E): CB 29.997 29.997 29.281 0.716 RESID 139 (L): N 115.828 115.828 121.210 -5.382 RESID 139 (L): HA 3.639 3.639 3.800 -0.161 RESID 139 (L): C 177.861 177.861 178.934 -1.073 RESID 139 (L): CA 56.736 56.736 58.204 -1.468 RESID 139 (L): CB 41.191 41.191 41.561 -0.370 RESID 140 (I): N 115.259 115.259 118.739 -3.480 RESID 140 (I): HA 3.446 3.446 3.123 0.323 RESID 140 (I): C 176.085 176.085 177.513 -1.428 RESID 140 (I): CA 58.843 58.843 63.049 -4.206 RESID 140 (I): CB 36.427 36.427 36.928 -0.501 RESID 141 (K): N 123.581 123.581 120.754 2.827 RESID 141 (K): HA 3.828 3.828 3.754 0.074 RESID 141 (K): C 178.695 178.695 178.657 0.038 RESID 141 (K): CA 60.198 60.198 60.165 0.033 RESID 141 (K): CB 32.514 32.514 32.209 0.305 RESID 142 (K): N 117.930 117.930 118.904 -0.974 RESID 142 (K): HA 4.048 4.048 3.951 0.097 RESID 142 (K): C 178.607 178.607 178.768 -0.161 RESID 142 (K): CA 57.133 57.133 58.344 -1.211 RESID 142 (K): CB 30.271 30.271 31.541 -1.270 RESID 143 (V): N 118.802 118.802 119.832 -1.030 RESID 143 (V): HA 3.320 3.320 3.430 -0.110 RESID 143 (V): C 177.590 177.590 178.160 -0.570 RESID 143 (V): CA 67.448 67.448 66.480 0.968 RESID 143 (V): CB 31.302 31.302 31.140 0.162 RESID 144 (R): N 117.949 117.949 117.868 0.081 RESID 144 (R): HA 3.708 3.708 3.943 -0.235 RESID 144 (R): C 178.924 178.924 178.834 0.090 RESID 144 (R): CA 60.256 60.256 58.028 2.228 RESID 144 (R): CB 30.220 30.220 29.344 0.876 RESID 145 (E): N 118.177 118.177 120.134 -1.957 RESID 145 (E): HA 3.988 3.988 4.046 -0.058 RESID 145 (E): C 178.729 178.729 178.967 -0.238 RESID 145 (E): CA 58.947 58.947 58.899 0.048 RESID 145 (E): CB 29.598 29.598 28.954 0.644 RESID 146 (L): N 118.405 118.405 119.163 -0.758 RESID 146 (L): HA 4.201 4.201 3.969 0.232 RESID 146 (L): C 179.613 179.613 179.176 0.437 RESID 146 (L): CA 56.875 56.875 57.880 -1.005 RESID 146 (L): CB 42.336 42.336 41.307 1.029 RESID 147 (V): N 114.804 114.804 118.061 -3.257 RESID 147 (V): HA 4.144 4.144 3.573 0.571 RESID 147 (V): C 177.093 177.093 177.827 -0.734 RESID 147 (V): CA 63.374 63.374 66.246 -2.873 RESID 147 (V): CB 32.008 32.008 31.326 0.682 RESID 148 (K): N 121.535 121.535 119.351 2.184 RESID 148 (K): HA 4.152 4.152 4.018 0.134 RESID 148 (K): C 177.623 177.623 178.825 -1.202 RESID 148 (K): CA 57.966 57.966 59.048 -1.082 RESID 148 (K): CB 32.445 32.445 32.319 0.126 RESID 149 (E): N 119.742 119.742 116.816 2.926 RESID 149 (E): HA 4.235 4.235 4.134 0.101 RESID 149 (E): C 177.424 177.424 177.282 0.142 RESID 149 (E): CA 57.211 57.211 58.495 -1.284 RESID 149 (E): CB 29.753 29.753 30.565 -0.812 RESID 150 (G): N 108.215 108.215 105.723 2.492 RESID 150 (G): C 174.247 174.247 174.415 -0.168 RESID 150 (G): CA 45.477 45.477 45.549 -0.072 RESID 151 (H): N 117.714 117.714 120.968 -3.254 RESID 151 (H): C 174.561 174.561 174.962 -0.401 RESID 151 (H): CA 55.467 55.467 57.048 -1.581 RESID 151 (H): CB 28.982 28.982 32.456 -3.474 RESID 155 (H): HA 4.652 4.652 4.459 0.193 RESID 155 (H): C 173.557 173.557 176.402 -2.845 RESID 155 (H): CA 55.602 55.602 58.700 -3.098 RESID 155 (H): CB 29.486 29.486 30.174 -0.688 N HA C CA CB H RESID 6 (Y): -3.165 -0.141 0.205 -1.602 -1.097 ----- RESID 7 (A): 7.000 -0.181 0.613 0.097 -0.538 ----- RESID 8 (Q): ----- 0.753 1.035 -2.319 2.355 ----- RESID 9 (L): 3.431 -0.143 -0.651 0.062 0.583 ----- RESID 10 (P): ----- 0.069 -0.986 -0.647 0.464 ----- RESID 11 (A): 0.654 -0.019 -1.899 0.017 0.910 ----- RESID 12 (V): 1.595 -0.061 -0.904 -0.547 -0.448 ----- RESID 13 (S): -1.329 0.405 -0.819 -1.102 0.895 ----- RESID 14 (L): -0.369 0.316 -0.432 -0.150 -0.180 ----- RESID 15 (K): -0.834 0.476 1.374 0.297 0.438 ----- RESID 16 (N): -6.666 0.695 1.834 -0.981 -0.231 ----- RESID 17 (I): -2.974 0.184 -0.258 0.486 1.012 ----- RESID 18 (E): -0.357 0.237 -0.299 -0.031 -0.118 ----- RESID 19 (G): -1.214 ----- 0.528 -0.101 ----- ----- RESID 20 (K): 1.780 -0.278 0.693 0.694 -1.924 ----- RESID 21 (T): -0.638 -0.227 -0.614 0.143 0.379 ----- RESID 22 (V): 5.992 -0.439 -0.690 1.321 0.517 ----- RESID 23 (Q): -1.571 0.072 1.358 -1.267 -1.022 ----- RESID 24 (T): -0.769 -0.496 -2.058 0.113 -0.368 ----- RESID 25 (N): -6.618 -0.066 -0.808 -1.149 -2.566 ----- RESID 26 (K): 2.784 0.184 0.247 -0.836 -0.186 ----- RESID 27 (L): -1.476 -0.074 0.403 0.262 -0.602 ----- RESID 28 (E): -4.900 0.030 -0.155 -0.176 0.352 ----- RESID 29 (N): 1.431 0.318 -0.385 -1.370 -0.872 ----- RESID 30 (A): 2.152 -0.258 0.472 0.805 -2.050 ----- RESID 31 (G): -2.263 ----- 0.564 -0.076 ----- ----- RESID 32 (K): 1.876 0.144 -0.478 1.175 -2.154 ----- RESID 33 (P): ----- 0.146 -1.514 -0.132 0.612 ----- RESID 34 (M): -1.967 -0.190 -0.684 -0.625 -0.151 ----- RESID 35 (I): 0.624 -0.254 -0.664 -0.393 0.070 ----- RESID 36 (I): -1.710 0.423 -0.411 -0.749 1.056 ----- RESID 37 (S): -1.437 0.240 0.382 -1.450 1.347 ----- RESID 38 (F): 1.416 0.508 0.616 0.040 2.010 ----- RESID 39 (F): -1.588 0.587 -2.380 0.063 3.153 ----- RESID 40 (A): -2.829 -0.023 1.072 0.412 1.563 ----- RESID 41 (T): 3.219 -0.217 -1.887 0.385 0.608 ----- RESID 42 (N): -6.212 -0.032 -0.537 0.317 0.677 ----- RESID 43 (C): 1.640 0.399 -0.397 -1.760 -1.826 ----- RESID 44 (K): 2.901 -0.405 0.946 5.798 -2.591 ----- RESID 45 (P): ----- -0.302 2.418 4.102 0.780 ----- RESID 46 (C): -3.449 0.022 3.041 2.764 2.123 ----- RESID 47 (L): 3.040 0.068 2.229 2.576 -0.359 ----- RESID 48 (R): -2.248 0.094 0.693 -0.323 -0.640 ----- RESID 49 (E): 0.615 -0.582 -1.139 0.197 -2.012 ----- RESID 50 (L): -5.370 -0.234 1.025 0.213 -0.448 ----- RESID 51 (K): 2.660 0.314 -1.383 0.157 0.327 ----- RESID 52 (A): 1.571 -0.008 1.936 0.140 -0.660 ----- RESID 53 (I): -2.419 0.087 -0.489 -0.073 1.061 ----- RESID 54 (Q): 3.938 -0.445 -1.194 0.441 -1.241 ----- RESID 55 (E): -3.802 -0.082 -0.959 -0.267 -0.081 ----- RESID 56 (V): -4.458 0.192 0.294 0.324 2.794 ----- RESID 57 (Y): 0.274 -0.174 0.021 -2.386 0.084 ----- RESID 58 (A): -0.337 0.218 1.570 0.207 -0.763 ----- RESID 59 (D): -0.554 0.024 0.929 0.141 -1.238 ----- RESID 60 (W): 2.202 0.106 2.381 0.300 0.328 ----- RESID 61 (Q): 5.447 -0.227 0.682 2.845 2.066 ----- RESID 62 (D): 2.480 -0.070 0.505 0.500 -0.265 ----- RESID 63 (E): -2.135 -0.260 -0.321 1.644 0.041 ----- RESID 64 (T): -12.082 0.533 -0.311 -1.781 4.540 ----- RESID 65 (G): 0.124 ----- -0.054 0.330 ----- ----- RESID 66 (V): 0.664 -0.172 -4.140 -1.023 -1.279 ----- RESID 67 (R): -6.505 0.328 -2.046 1.270 0.717 ----- RESID 68 (L): 5.309 0.286 -0.980 1.048 1.157 ----- RESID 69 (I): 7.244 -0.247 -1.689 0.721 0.511 ----- RESID 70 (A): 1.315 0.107 -0.327 -0.961 -0.130 ----- RESID 71 (V): -2.722 -0.574 0.278 2.057 -2.512 ----- RESID 72 (S): -0.573 -0.488 0.583 -0.747 -1.008 ----- RESID 73 (I): 3.600 0.720 1.149 -2.071 -0.907 ----- RESID 74 (D): 2.845 -0.471 -1.626 1.729 -0.787 ----- RESID 75 (E): 0.968 0.512 -0.457 -2.049 2.107 ----- RESID 76 (G): 0.653 ----- 1.697 -0.973 ----- ----- RESID 77 (Q): 5.213 0.138 0.069 -0.606 1.145 ----- RESID 78 (N): -3.823 -0.109 0.062 -0.371 -0.328 ----- RESID 79 (A): 0.271 -0.310 0.880 1.365 0.063 ----- RESID 80 (Q): -4.180 0.136 -0.574 -0.818 -0.129 ----- RESID 81 (K): -1.918 -0.100 -0.088 -0.932 0.027 ----- RESID 82 (V): -0.829 -0.439 -1.452 0.324 -0.350 ----- RESID 83 (K): 1.395 -0.127 -1.313 0.310 -0.406 ----- RESID 84 (P): ----- 0.156 1.683 0.341 -0.889 ----- RESID 85 (L): 1.643 0.137 -0.402 0.485 1.165 ----- RESID 86 (A): 2.152 -0.633 0.236 0.583 1.006 ----- RESID 87 (D): 0.472 -0.014 2.704 0.070 -0.850 ----- RESID 88 (G): 0.796 ----- -0.461 0.335 ----- ----- RESID 89 (N): -3.669 0.056 -1.032 0.765 1.302 ----- RESID 90 (G): 0.757 ----- 0.739 1.295 ----- ----- RESID 91 (W): -4.546 0.252 2.728 1.239 1.800 ----- RESID 92 (E): -3.942 0.393 1.196 -0.514 -0.190 ----- RESID 93 (Y): 3.649 -0.084 0.526 -1.792 -0.896 ----- RESID 94 (E): 2.633 0.078 0.136 1.181 -0.871 ----- RESID 95 (V): 5.589 0.830 0.578 -0.102 -0.282 ----- RESID 96 (L): -2.212 0.266 1.175 -1.054 -1.736 ----- RESID 97 (L): -6.244 -0.355 0.787 0.676 -3.129 ----- RESID 98 (D): 4.474 0.699 2.836 -1.089 -0.854 ----- RESID 99 (S): -8.169 0.043 -0.510 0.618 -0.547 ----- RESID 100 (N): -1.273 0.376 0.462 -1.164 -0.410 ----- RESID 101 (G): 2.184 ----- -0.121 0.554 ----- ----- RESID 102 (D): -1.024 -0.291 2.196 1.739 0.715 ----- RESID 103 (F): 6.913 0.629 0.239 -3.668 -0.979 ----- RESID 104 (K): 6.688 -0.546 0.059 -0.011 0.130 ----- RESID 105 (R): -3.890 0.176 2.380 0.557 0.373 ----- RESID 106 (A): 1.655 0.121 -0.133 0.182 -0.434 ----- RESID 107 (M): -0.200 0.101 -0.379 -1.560 -0.725 ----- RESID 108 (N): 2.457 -0.109 0.094 -0.106 1.246 ----- RESID 109 (V): 0.297 -0.158 0.357 -0.923 0.652 ----- RESID 110 (S): -0.411 -0.165 -0.587 -1.550 -0.117 ----- RESID 111 (L): 0.636 -0.187 -0.128 0.910 0.058 ----- RESID 112 (I): -10.660 0.061 -0.736 -0.304 2.092 ----- RESID 113 (P): ----- -0.325 -0.752 0.964 2.273 ----- RESID 114 (A): 5.431 0.331 -0.762 0.796 -0.087 ----- RESID 115 (V): 0.132 0.534 -0.948 -0.524 1.883 ----- RESID 116 (F): -4.835 0.182 0.902 -0.694 0.745 ----- RESID 117 (I): -4.154 0.284 -1.088 0.203 0.108 ----- RESID 118 (V): 1.474 0.009 -0.305 -1.487 0.569 ----- RESID 119 (D): -2.254 -0.211 0.436 -1.114 0.780 ----- RESID 120 (G): -0.305 ----- -1.300 -0.529 ----- ----- RESID 121 (N): -3.235 0.477 -0.191 -2.256 0.036 ----- RESID 122 (G): 2.249 ----- 0.396 1.008 ----- ----- RESID 123 (K): 0.924 -0.504 1.026 1.451 -2.127 ----- RESID 124 (I): 1.210 0.102 0.921 -0.567 0.032 ----- RESID 125 (V): -9.629 0.327 0.159 -2.276 -0.993 ----- RESID 126 (Y): 0.820 0.079 0.079 1.081 2.089 ----- RESID 127 (N): -1.365 0.358 -0.885 0.220 1.676 ----- RESID 128 (H): -4.644 -0.196 -0.192 0.860 0.238 ----- RESID 129 (T): 3.985 0.776 -0.409 -0.736 1.501 ----- RESID 130 (G): -4.044 ----- -0.653 -1.228 ----- ----- RESID 131 (Y): -1.029 0.144 -0.933 2.641 2.389 ----- RESID 132 (T): 6.438 0.013 -2.109 -1.219 2.289 ----- RESID 133 (E): 2.294 -0.335 0.507 1.274 0.058 ----- RESID 134 (G): 4.293 ----- 2.282 0.760 ----- ----- RESID 135 (G): 2.796 ----- 0.771 1.675 ----- ----- RESID 136 (E): 2.346 0.390 -0.862 0.313 -1.018 ----- RESID 137 (A): 2.261 0.234 0.327 -0.335 0.227 ----- RESID 138 (E): -2.730 -0.039 -0.482 -0.336 0.716 ----- RESID 139 (L): -5.382 -0.161 -1.073 -1.468 -0.370 ----- RESID 140 (I): -3.480 0.323 -1.428 -4.206 -0.501 ----- RESID 141 (K): 2.827 0.074 0.038 0.033 0.305 ----- RESID 142 (K): -0.974 0.097 -0.161 -1.211 -1.270 ----- RESID 143 (V): -1.030 -0.110 -0.570 0.968 0.162 ----- RESID 144 (R): 0.081 -0.235 0.090 2.228 0.876 ----- RESID 145 (E): -1.957 -0.058 -0.238 0.048 0.644 ----- RESID 146 (L): -0.758 0.232 0.437 -1.005 1.029 ----- RESID 147 (V): -3.257 0.571 -0.734 -2.873 0.682 ----- RESID 148 (K): 2.184 0.134 -1.202 -1.082 0.126 ----- RESID 149 (E): 2.926 0.101 0.142 -1.284 -0.812 ----- RESID 150 (G): 2.492 ----- -0.168 -0.072 ----- ----- RESID 151 (H): -3.254 ----- -0.401 -1.581 -3.474 ----- RESID 155 (H): ----- 0.193 -2.845 -3.098 -0.688 ----- DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 141 Average Difference: 0.248 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 147 Average Difference: -0.070 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 148 Average Difference: 0.006 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 148 Average Difference: 0.083 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 135 Average Difference: -0.099 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 115.935 -0.994 RESID 5 (T): HA 4.198 4.198 4.729 -0.531 RESID 5 (T): C 174.003 174.003 172.893 1.110 RESID 5 (T): CA 61.656 61.656 61.670 -0.014 RESID 5 (T): CB 69.504 69.504 69.334 0.170 RESID 6 (Y): N 122.062 122.062 123.220 -1.158 RESID 6 (Y): HA 4.728 4.728 5.110 -0.382 RESID 6 (Y): C 175.518 175.518 176.574 -1.056 RESID 6 (Y): CA 57.113 57.113 58.032 -0.919 RESID 6 (Y): CB 39.272 39.272 39.897 -0.625 RESID 7 (A): N 124.450 124.450 118.717 5.733 RESID 7 (A): HA 4.423 4.423 4.595 -0.172 RESID 7 (A): C 176.982 176.982 176.410 0.572 RESID 7 (A): CA 52.262 52.262 51.598 0.664 RESID 7 (A): CB 19.732 19.732 19.731 0.001 RESID 8 (Q): HA 4.696 4.696 3.971 0.725 RESID 8 (Q): C 175.508 175.508 174.236 1.272 RESID 8 (Q): CA 54.588 54.588 56.930 -2.342 RESID 8 (Q): CB 29.593 29.593 27.236 2.357 RESID 9 (L): N 122.487 122.487 113.290 9.197 RESID 9 (L): HA 4.474 4.474 4.870 -0.397 RESID 9 (L): C 174.640 174.640 174.372 0.268 RESID 9 (L): CA 53.028 53.028 51.407 1.621 RESID 9 (L): CB 42.414 42.414 42.575 -0.161 RESID 10 (P): HA 4.472 4.472 4.304 0.168 RESID 10 (P): C 174.783 174.783 175.935 -1.152 RESID 10 (P): CA 62.210 62.210 62.983 -0.773 RESID 10 (P): CB 32.821 32.821 32.228 0.593 RESID 11 (A): N 124.416 124.416 125.113 -0.697 RESID 11 (A): HA 4.224 4.224 4.222 0.002 RESID 11 (A): C 174.909 174.909 177.101 -2.192 RESID 11 (A): CA 52.203 52.203 52.347 -0.144 RESID 11 (A): CB 18.839 18.839 18.360 0.479 RESID 12 (V): N 125.077 125.077 124.971 0.106 RESID 12 (V): HA 4.223 4.223 4.374 -0.151 RESID 12 (V): C 174.158 174.158 175.065 -0.907 RESID 12 (V): CA 60.890 60.890 60.843 0.047 RESID 12 (V): CB 35.093 35.093 35.553 -0.460 RESID 13 (S): N 121.215 121.215 122.742 -1.527 RESID 13 (S): HA 5.237 5.237 4.588 0.649 RESID 13 (S): C 173.359 173.359 173.565 -0.206 RESID 13 (S): CA 57.182 57.182 58.523 -1.341 RESID 13 (S): CB 63.568 63.568 62.821 0.747 RESID 14 (L): N 125.354 125.354 125.717 -0.363 RESID 14 (L): HA 4.894 4.894 4.707 0.187 RESID 14 (L): C 175.011 175.011 175.281 -0.270 RESID 14 (L): CA 53.484 53.484 53.563 -0.079 RESID 14 (L): CB 44.239 44.239 46.122 -1.883 RESID 15 (K): N 118.560 118.560 118.860 -0.300 RESID 15 (K): HA 5.383 5.383 4.982 0.401 RESID 15 (K): C 176.965 176.965 175.493 1.472 RESID 15 (K): CA 54.561 54.561 54.200 0.361 RESID 15 (K): CB 35.204 35.204 35.428 -0.224 RESID 16 (N): N 116.960 116.960 123.375 -6.415 RESID 16 (N): HA 5.680 5.680 5.102 0.578 RESID 16 (N): C 179.104 179.104 177.426 1.678 RESID 16 (N): CA 50.405 50.405 50.938 -0.533 RESID 16 (N): CB 40.083 40.083 39.973 0.110 RESID 17 (I): N 111.601 111.601 114.333 -2.732 RESID 17 (I): HA 4.190 4.190 3.965 0.225 RESID 17 (I): C 176.273 176.273 177.429 -1.156 RESID 17 (I): CA 64.251 64.251 64.517 -0.266 RESID 17 (I): CB 38.499 38.499 37.546 0.953 RESID 18 (E): N 118.992 118.992 121.338 -2.346 RESID 18 (E): HA 4.503 4.503 4.179 0.324 RESID 18 (E): C 176.758 176.758 177.070 -0.312 RESID 18 (E): CA 55.977 55.977 56.650 -0.673 RESID 18 (E): CB 29.435 29.435 29.637 -0.202 RESID 19 (G): N 107.086 107.086 107.847 -0.761 RESID 19 (G): C 174.212 174.212 173.664 0.548 RESID 19 (G): CA 45.220 45.220 45.202 0.018 RESID 20 (K): N 122.194 122.194 121.195 0.999 RESID 20 (K): HA 4.441 4.441 4.543 -0.102 RESID 20 (K): C 176.018 176.018 175.755 0.263 RESID 20 (K): CA 54.990 54.990 55.044 -0.054 RESID 20 (K): CB 33.152 33.152 34.139 -0.987 RESID 21 (T): N 119.472 119.472 122.475 -3.003 RESID 21 (T): HA 4.480 4.480 4.522 -0.042 RESID 21 (T): C 173.994 173.994 173.805 0.189 RESID 21 (T): CA 63.904 63.904 63.742 0.162 RESID 21 (T): CB 69.032 69.032 68.540 0.492 RESID 22 (V): N 129.625 129.625 127.177 2.448 RESID 22 (V): HA 4.157 4.157 4.420 -0.263 RESID 22 (V): C 173.673 173.673 173.893 -0.220 RESID 22 (V): CA 61.070 61.070 59.139 1.931 RESID 22 (V): CB 35.139 35.139 35.042 0.097 RESID 23 (Q): N 123.684 123.684 128.055 -4.371 RESID 23 (Q): HA 5.055 5.055 4.798 0.257 RESID 23 (Q): C 179.045 179.045 177.707 1.338 RESID 23 (Q): CA 53.588 53.588 55.708 -2.120 RESID 23 (Q): CB 29.296 29.296 29.753 -0.457 RESID 24 (T): N 117.201 117.201 118.355 -1.154 RESID 24 (T): HA 3.470 3.470 3.999 -0.529 RESID 24 (T): C 174.482 174.482 176.340 -1.858 RESID 24 (T): CA 65.770 65.770 66.318 -0.548 RESID 24 (T): CB 68.375 68.375 68.607 -0.232 RESID 25 (N): N 113.441 113.441 119.254 -5.813 RESID 25 (N): HA 4.501 4.501 4.450 0.051 RESID 25 (N): C 174.968 174.968 175.554 -0.586 RESID 25 (N): CA 54.142 54.142 54.587 -0.445 RESID 25 (N): CB 35.940 35.940 38.432 -2.492 RESID 26 (K): N 118.724 118.724 115.168 3.556 RESID 26 (K): HA 4.321 4.321 4.466 -0.145 RESID 26 (K): C 176.470 176.470 176.144 0.326 RESID 26 (K): CA 54.116 54.116 55.472 -1.356 RESID 26 (K): CB 31.801 31.801 32.470 -0.669 RESID 27 (L): N 122.384 122.384 124.589 -2.205 RESID 27 (L): HA 4.315 4.315 4.455 -0.140 RESID 27 (L): C 175.735 175.735 175.036 0.699 RESID 27 (L): CA 55.190 55.190 54.653 0.537 RESID 27 (L): CB 42.438 42.438 42.951 -0.513 RESID 28 (E): N 118.714 118.714 125.181 -6.467 RESID 28 (E): HA 4.654 4.654 4.964 -0.310 RESID 28 (E): C 175.004 175.004 175.072 -0.068 RESID 28 (E): CA 55.033 55.033 54.518 0.515 RESID 28 (E): CB 32.471 32.471 32.195 0.276 RESID 29 (N): N 118.958 118.958 120.549 -1.591 RESID 29 (N): HA 5.039 5.039 4.623 0.416 RESID 29 (N): C 175.106 175.106 175.329 -0.223 RESID 29 (N): CA 52.172 52.172 54.661 -2.489 RESID 29 (N): CB 39.065 39.065 39.724 -0.659 RESID 30 (A): N 122.943 122.943 117.513 5.430 RESID 30 (A): HA 4.118 4.118 4.374 -0.256 RESID 30 (A): C 177.089 177.089 175.844 1.245 RESID 30 (A): CA 53.000 53.000 52.565 0.435 RESID 30 (A): CB 17.193 17.193 18.830 -1.637 RESID 31 (G): N 104.221 104.221 104.905 -0.684 RESID 31 (G): C 174.353 174.353 173.078 1.275 RESID 31 (G): CA 45.678 45.678 45.398 0.280 RESID 32 (K): N 121.270 121.270 121.464 -0.194 RESID 32 (K): HA 4.887 4.887 4.777 0.110 RESID 32 (K): C 174.197 174.197 174.732 -0.535 RESID 32 (K): CA 53.231 53.231 53.077 0.154 RESID 32 (K): CB 30.987 30.987 32.544 -1.557 RESID 33 (P): HA 4.676 4.676 4.354 0.322 RESID 33 (P): C 174.627 174.627 176.206 -1.579 RESID 33 (P): CA 63.060 63.060 63.185 -0.125 RESID 33 (P): CB 32.887 32.887 32.305 0.582 RESID 34 (M): N 116.539 116.539 117.562 -1.023 RESID 34 (M): HA 5.257 5.257 5.380 -0.123 RESID 34 (M): C 174.180 174.180 174.870 -0.690 RESID 34 (M): CA 54.260 54.260 54.938 -0.679 RESID 34 (M): CB 38.346 38.346 38.574 -0.228 RESID 35 (I): N 121.194 121.194 119.755 1.439 RESID 35 (I): HA 4.940 4.940 5.309 -0.369 RESID 35 (I): C 174.248 174.248 174.976 -0.728 RESID 35 (I): CA 59.828 59.828 60.054 -0.226 RESID 35 (I): CB 41.280 41.280 41.661 -0.381 RESID 36 (I): N 127.373 127.373 128.819 -1.446 RESID 36 (I): HA 5.200 5.200 4.843 0.357 RESID 36 (I): C 175.165 175.165 175.584 -0.419 RESID 36 (I): CA 59.667 59.667 60.553 -0.886 RESID 36 (I): CB 40.323 40.323 39.298 1.025 RESID 37 (S): N 121.610 121.610 122.894 -1.284 RESID 37 (S): HA 5.641 5.641 5.649 -0.008 RESID 37 (S): C 174.154 174.154 174.017 0.137 RESID 37 (S): CA 56.105 56.105 57.075 -0.970 RESID 37 (S): CB 65.770 65.770 64.992 0.778 RESID 38 (F): N 127.399 127.399 125.898 1.501 RESID 38 (F): HA 5.611 5.611 5.062 0.549 RESID 38 (F): C 176.193 176.193 175.069 1.124 RESID 38 (F): CA 57.822 57.822 58.413 -0.591 RESID 38 (F): CB 41.772 41.772 39.504 2.268 RESID 39 (F): N 121.140 121.140 121.979 -0.839 RESID 39 (F): HA 5.665 5.665 5.128 0.537 RESID 39 (F): C 170.599 170.599 173.209 -2.610 RESID 39 (F): CA 55.882 55.882 55.238 0.644 RESID 39 (F): CB 44.802 44.802 41.581 3.221 RESID 40 (A): N 118.751 118.751 121.150 -2.399 RESID 40 (A): HA 4.700 4.700 4.769 -0.069 RESID 40 (A): C 178.955 178.955 178.869 0.086 RESID 40 (A): CA 50.903 50.903 50.308 0.595 RESID 40 (A): CB 23.212 23.212 21.933 1.279 RESID 41 (T): N 114.549 114.549 115.808 -1.259 RESID 41 (T): HA 3.962 3.962 4.227 -0.265 RESID 41 (T): C 174.103 174.103 175.435 -1.332 RESID 41 (T): CA 65.436 65.436 65.619 -0.183 RESID 41 (T): CB 69.548 69.548 69.060 0.488 RESID 42 (N): N 114.680 114.680 116.408 -1.728 RESID 42 (N): HA 4.836 4.836 4.992 -0.156 RESID 42 (N): C 174.368 174.368 174.568 -0.200 RESID 42 (N): CA 51.669 51.669 52.696 -1.027 RESID 42 (N): CB 37.433 37.433 38.858 -1.425 RESID 43 (C): N 120.986 120.986 118.456 2.530 RESID 43 (C): HA 4.911 4.911 4.627 0.284 RESID 43 (C): C 174.842 174.842 173.997 0.845 RESID 43 (C): CA 57.422 57.422 58.666 -1.244 RESID 43 (C): CB 27.235 27.235 28.432 -1.197 RESID 44 (K): N 128.940 128.940 123.155 5.785 RESID 44 (K): HA 4.157 4.157 4.785 -0.628 RESID 44 (K): C 176.206 176.206 176.053 0.153 RESID 44 (K): CA 62.084 62.084 57.718 4.366 RESID 44 (K): CB 29.683 29.683 31.684 -2.001 RESID 45 (P): HA 4.393 4.393 4.460 -0.067 RESID 45 (P): C 178.595 178.595 176.897 1.698 RESID 45 (P): CA 66.743 66.743 64.850 1.893 RESID 45 (P): CB 31.915 31.915 31.283 0.632 RESID 46 (C): N 110.156 110.156 113.635 -3.479 RESID 46 (C): HA 4.141 4.141 4.344 -0.203 RESID 46 (C): C 176.624 176.624 175.725 0.899 RESID 46 (C): CA 62.413 62.413 59.938 2.474 RESID 46 (C): CB 28.616 28.616 27.652 0.964 RESID 47 (L): N 119.607 119.607 122.553 -2.946 RESID 47 (L): HA 4.037 4.037 4.539 -0.502 RESID 47 (L): C 179.949 179.949 176.823 3.126 RESID 47 (L): CA 57.560 57.560 54.227 3.333 RESID 47 (L): CB 40.141 40.141 39.638 0.503 RESID 48 (R): N 120.141 120.141 122.668 -2.527 RESID 48 (R): HA 4.060 4.060 4.030 0.030 RESID 48 (R): C 178.718 178.718 178.171 0.547 RESID 48 (R): CA 59.030 59.030 59.167 -0.137 RESID 48 (R): CB 29.563 29.563 30.077 -0.514 RESID 49 (E): N 120.590 120.590 120.227 0.363 RESID 49 (E): HA 3.322 3.322 3.921 -0.599 RESID 49 (E): C 177.497 177.497 178.519 -1.022 RESID 49 (E): CA 59.449 59.449 59.639 -0.190 RESID 49 (E): CB 26.739 26.739 29.229 -2.490 RESID 50 (L): N 116.601 116.601 120.311 -3.710 RESID 50 (L): HA 3.590 3.590 3.807 -0.217 RESID 50 (L): C 179.717 179.717 178.512 1.205 RESID 50 (L): CA 57.860 57.860 57.844 0.016 RESID 50 (L): CB 41.009 41.009 41.373 -0.364 RESID 51 (K): N 122.801 122.801 119.726 3.075 RESID 51 (K): HA 4.392 4.392 3.955 0.437 RESID 51 (K): C 177.296 177.296 178.905 -1.609 RESID 51 (K): CA 58.552 58.552 59.601 -1.049 RESID 51 (K): CB 32.238 32.238 32.499 -0.261 RESID 52 (A): N 123.142 123.142 121.538 1.604 RESID 52 (A): HA 4.076 4.076 4.099 -0.023 RESID 52 (A): C 181.819 181.819 179.886 1.933 RESID 52 (A): CA 55.114 55.114 54.889 0.225 RESID 52 (A): CB 17.495 17.495 18.381 -0.886 RESID 53 (I): N 115.928 115.928 118.809 -2.881 RESID 53 (I): HA 3.003 3.003 3.041 -0.038 RESID 53 (I): C 176.831 176.831 177.633 -0.802 RESID 53 (I): CA 64.313 64.313 64.538 -0.225 RESID 53 (I): CB 38.145 38.145 37.254 0.891 RESID 54 (Q): N 122.246 122.246 118.484 3.762 RESID 54 (Q): HA 3.582 3.582 4.052 -0.470 RESID 54 (Q): C 178.015 178.015 177.868 0.147 RESID 54 (Q): CA 59.441 59.441 58.642 0.799 RESID 54 (Q): CB 27.434 27.434 28.678 -1.244 RESID 55 (E): N 114.946 114.946 117.150 -2.204 RESID 55 (E): HA 4.064 4.064 4.326 -0.262 RESID 55 (E): C 177.541 177.541 177.904 -0.363 RESID 55 (E): CA 58.736 58.736 58.231 0.505 RESID 55 (E): CB 29.914 29.914 30.626 -0.712 RESID 56 (V): N 107.956 107.956 114.448 -6.492 RESID 56 (V): HA 4.623 4.623 4.451 0.172 RESID 56 (V): C 175.949 175.949 176.118 -0.169 RESID 56 (V): CA 60.472 60.472 60.800 -0.328 RESID 56 (V): CB 33.482 33.482 31.079 2.403 RESID 57 (Y): N 124.202 124.202 123.854 0.348 RESID 57 (Y): HA 3.647 3.647 3.743 -0.096 RESID 57 (Y): C 176.660 176.660 176.279 0.381 RESID 57 (Y): CA 60.783 60.783 62.460 -1.677 RESID 57 (Y): CB 38.649 38.649 38.352 0.297 RESID 58 (A): N 119.802 119.802 120.534 -0.732 RESID 58 (A): HA 4.088 4.088 3.840 0.248 RESID 58 (A): C 180.596 180.596 179.210 1.386 RESID 58 (A): CA 55.189 55.189 54.919 0.270 RESID 58 (A): CB 17.417 17.417 17.977 -0.559 RESID 59 (D): N 118.866 118.866 119.193 -0.327 RESID 59 (D): HA 4.505 4.505 4.466 0.039 RESID 59 (D): C 179.159 179.159 178.503 0.656 RESID 59 (D): CA 57.203 57.203 57.251 -0.048 RESID 59 (D): CB 39.640 39.640 40.976 -1.336 RESID 60 (W): N 121.893 121.893 118.677 3.216 RESID 60 (W): HA 4.473 4.473 4.429 0.044 RESID 60 (W): C 181.140 181.140 178.620 2.520 RESID 60 (W): CA 59.403 59.403 58.207 1.196 RESID 60 (W): CB 29.213 29.213 28.583 0.630 RESID 61 (Q): N 121.783 121.783 115.737 6.046 RESID 61 (Q): HA 3.835 3.835 4.187 -0.352 RESID 61 (Q): C 179.025 179.025 177.169 1.856 RESID 61 (Q): CA 60.916 60.916 57.211 3.705 RESID 61 (Q): CB 29.891 29.891 27.919 1.972 RESID 62 (D): N 121.548 121.548 120.429 1.119 RESID 62 (D): HA 4.355 4.355 4.417 -0.062 RESID 62 (D): C 177.472 177.472 176.982 0.490 RESID 62 (D): CA 57.449 57.449 56.964 0.485 RESID 62 (D): CB 41.009 41.009 41.166 -0.157 RESID 63 (E): N 115.417 115.417 114.621 0.796 RESID 63 (E): HA 4.121 4.121 4.303 -0.182 RESID 63 (E): C 178.265 178.265 177.834 0.431 RESID 63 (E): CA 58.988 58.988 56.663 2.325 RESID 63 (E): CB 30.924 30.924 31.072 -0.148 RESID 64 (T): N 103.005 103.005 115.242 -12.237 RESID 64 (T): HA 4.579 4.579 4.121 0.458 RESID 64 (T): C 175.048 175.048 175.787 -0.739 RESID 64 (T): CA 62.248 62.248 64.650 -2.401 RESID 64 (T): CB 73.620 73.620 69.037 4.583 RESID 65 (G): N 110.471 110.471 110.064 0.407 RESID 65 (G): C 173.734 173.734 174.104 -0.370 RESID 65 (G): CA 45.675 45.675 45.493 0.182 RESID 66 (V): N 119.619 119.619 119.586 0.033 RESID 66 (V): HA 4.160 4.160 4.370 -0.210 RESID 66 (V): C 170.844 170.844 175.071 -4.227 RESID 66 (V): CA 60.981 60.981 62.644 -1.663 RESID 66 (V): CB 31.653 31.653 32.604 -0.951 RESID 67 (R): N 120.403 120.403 126.553 -6.150 RESID 67 (R): HA 5.238 5.238 4.931 0.307 RESID 67 (R): C 173.220 173.220 175.048 -1.828 RESID 67 (R): CA 53.925 53.925 53.184 0.741 RESID 67 (R): CB 33.804 33.804 33.689 0.115 RESID 68 (L): N 126.577 126.577 121.277 5.300 RESID 68 (L): HA 5.459 5.459 5.133 0.326 RESID 68 (L): C 174.636 174.636 175.915 -1.279 RESID 68 (L): CA 54.601 54.601 53.538 1.063 RESID 68 (L): CB 45.216 45.216 43.519 1.697 RESID 69 (I): N 129.905 129.905 123.530 6.375 RESID 69 (I): HA 4.640 4.640 4.758 -0.118 RESID 69 (I): C 173.065 173.065 174.677 -1.612 RESID 69 (I): CA 60.414 60.414 60.034 0.380 RESID 69 (I): CB 40.067 40.067 38.834 1.232 RESID 70 (A): N 133.029 133.029 131.766 1.263 RESID 70 (A): HA 5.036 5.036 4.969 0.067 RESID 70 (A): C 175.375 175.375 175.466 -0.091 RESID 70 (A): CA 49.500 49.500 50.341 -0.841 RESID 70 (A): CB 19.405 19.405 20.078 -0.673 RESID 71 (V): N 123.813 123.813 126.058 -2.245 RESID 71 (V): HA 4.482 4.482 5.118 -0.636 RESID 71 (V): C 174.367 174.367 174.066 0.301 RESID 71 (V): CA 60.779 60.779 58.652 2.127 RESID 71 (V): CB 32.666 32.666 35.101 -2.435 RESID 72 (S): N 122.517 122.517 123.254 -0.737 RESID 72 (S): HA 3.865 3.865 4.488 -0.623 RESID 72 (S): C 176.426 176.426 176.218 0.208 RESID 72 (S): CA 56.172 56.172 56.813 -0.641 RESID 72 (S): CB 62.901 62.901 64.132 -1.231 RESID 73 (I): N 119.576 119.576 116.747 2.829 RESID 73 (I): HA 4.868 4.868 4.109 0.759 RESID 73 (I): C 176.271 176.271 175.311 0.960 RESID 73 (I): CA 60.100 60.100 63.240 -3.140 RESID 73 (I): CB 37.197 37.197 37.576 -0.379 RESID 74 (D): N 123.410 123.410 119.844 3.566 RESID 74 (D): HA 4.199 4.199 4.594 -0.395 RESID 74 (D): C 174.491 174.491 175.821 -1.330 RESID 74 (D): CA 55.760 55.760 52.805 2.955 RESID 74 (D): CB 41.437 41.437 41.463 -0.026 RESID 75 (E): N 120.980 120.980 120.850 0.130 RESID 75 (E): HA 4.682 4.682 4.579 0.103 RESID 75 (E): C 177.980 177.980 178.838 -0.858 RESID 75 (E): CA 55.019 55.019 56.541 -1.522 RESID 75 (E): CB 32.472 32.472 30.463 2.009 RESID 76 (G): N 109.958 109.958 110.041 -0.083 RESID 76 (G): C 177.210 177.210 175.477 1.733 RESID 76 (G): CA 46.652 46.652 47.504 -0.852 RESID 77 (Q): N 125.703 125.703 119.217 6.486 RESID 77 (Q): HA 4.196 4.196 3.979 0.217 RESID 77 (Q): C 178.298 178.298 177.708 0.590 RESID 77 (Q): CA 57.869 57.869 58.217 -0.348 RESID 77 (Q): CB 28.126 28.126 28.084 0.042 RESID 78 (N): N 117.664 117.664 118.441 -0.777 RESID 78 (N): HA 4.453 4.453 4.595 -0.142 RESID 78 (N): C 177.115 177.115 177.449 -0.334 RESID 78 (N): CA 55.350 55.350 55.105 0.245 RESID 78 (N): CB 37.864 37.864 38.776 -0.912 RESID 79 (A): N 121.741 121.741 123.224 -1.483 RESID 79 (A): HA 3.891 3.891 4.452 -0.561 RESID 79 (A): C 179.621 179.621 179.517 0.104 RESID 79 (A): CA 54.769 54.769 53.744 1.025 RESID 79 (A): CB 18.206 18.206 18.202 0.004 RESID 80 (Q): N 114.342 114.342 118.352 -4.010 RESID 80 (Q): HA 4.210 4.210 4.075 0.135 RESID 80 (Q): C 176.696 176.696 177.230 -0.534 RESID 80 (Q): CA 57.253 57.253 58.153 -0.900 RESID 80 (Q): CB 28.322 28.322 28.317 0.005 RESID 81 (K): N 116.226 116.226 117.748 -1.522 RESID 81 (K): HA 4.180 4.180 4.341 -0.161 RESID 81 (K): C 177.722 177.722 177.784 -0.062 RESID 81 (K): CA 56.848 56.848 57.611 -0.763 RESID 81 (K): CB 33.048 33.048 33.140 -0.092 RESID 82 (V): N 120.163 120.163 120.779 -0.616 RESID 82 (V): HA 3.397 3.397 3.827 -0.430 RESID 82 (V): C 176.247 176.247 177.738 -1.491 RESID 82 (V): CA 67.258 67.258 66.386 0.872 RESID 82 (V): CB 31.085 31.085 31.329 -0.244 RESID 83 (K): N 120.728 120.728 119.686 1.042 RESID 83 (K): HA 4.158 4.158 4.277 -0.119 RESID 83 (K): C 174.594 174.594 176.148 -1.554 RESID 83 (K): CA 61.809 61.809 61.772 0.037 RESID 83 (K): CB 30.317 30.317 30.517 -0.200 RESID 84 (P): HA 4.350 4.350 4.251 0.099 RESID 84 (P): C 179.998 179.998 178.379 1.619 RESID 84 (P): CA 65.813 65.813 65.583 0.230 RESID 84 (P): CB 30.283 30.283 31.232 -0.949 RESID 85 (L): N 120.765 120.765 119.410 1.355 RESID 85 (L): HA 3.918 3.918 3.817 0.101 RESID 85 (L): C 177.888 177.888 178.544 -0.656 RESID 85 (L): CA 58.005 58.005 57.621 0.384 RESID 85 (L): CB 42.101 42.101 41.136 0.965 RESID 86 (A): N 123.670 123.670 121.683 1.987 RESID 86 (A): HA 2.743 2.743 3.867 -1.124 RESID 86 (A): C 179.728 179.728 179.343 0.385 RESID 86 (A): CA 54.774 54.774 55.427 -0.653 RESID 86 (A): CB 19.072 19.072 17.967 1.105 RESID 87 (D): N 117.639 117.639 118.949 -1.310 RESID 87 (D): HA 4.279 4.279 4.311 -0.032 RESID 87 (D): C 180.431 180.431 178.762 1.669 RESID 87 (D): CA 56.586 56.586 56.968 -0.383 RESID 87 (D): CB 39.823 39.823 40.639 -0.816 RESID 88 (G): N 108.238 108.238 107.085 1.153 RESID 88 (G): C 175.216 175.216 176.080 -0.864 RESID 88 (G): CA 46.250 46.250 46.328 -0.078 RESID 89 (N): N 115.573 115.573 117.538 -1.965 RESID 89 (N): HA 4.602 4.602 4.488 0.114 RESID 89 (N): C 175.372 175.372 175.244 0.128 RESID 89 (N): CA 53.360 53.360 53.227 0.133 RESID 89 (N): CB 39.822 39.822 38.804 1.018 RESID 90 (G): N 109.618 109.618 107.360 2.258 RESID 90 (G): C 175.095 175.095 174.454 0.641 RESID 90 (G): CA 46.265 46.265 45.040 1.225 RESID 91 (W): N 117.678 117.678 121.254 -3.576 RESID 91 (W): HA 4.209 4.209 4.383 -0.174 RESID 91 (W): C 178.091 178.091 175.944 2.147 RESID 91 (W): CA 55.748 55.748 54.257 1.491 RESID 91 (W): CB 30.235 30.235 28.227 2.008 RESID 92 (E): N 120.230 120.230 125.991 -5.761 RESID 92 (E): HA 4.563 4.563 4.262 0.301 RESID 92 (E): C 176.086 176.086 174.771 1.315 RESID 92 (E): CA 54.856 54.856 54.737 0.119 RESID 92 (E): CB 29.863 29.863 28.146 1.717 RESID 93 (Y): N 118.809 118.809 117.914 0.895 RESID 93 (Y): HA 4.594 4.594 4.633 -0.039 RESID 93 (Y): C 175.068 175.068 174.940 0.128 RESID 93 (Y): CA 53.914 53.914 56.062 -2.148 RESID 93 (Y): CB 38.532 38.532 40.411 -1.879 RESID 94 (E): N 124.019 124.019 121.996 2.023 RESID 94 (E): HA 4.679 4.679 4.665 0.014 RESID 94 (E): C 175.143 175.143 175.127 0.016 RESID 94 (E): CA 56.550 56.550 55.773 0.777 RESID 94 (E): CB 30.023 30.023 30.208 -0.185 RESID 95 (V): N 128.400 128.400 124.911 3.489 RESID 95 (V): HA 5.525 5.525 4.742 0.783 RESID 95 (V): C 175.119 175.119 174.623 0.496 RESID 95 (V): CA 60.741 60.741 61.390 -0.649 RESID 95 (V): CB 32.775 32.775 33.109 -0.334 RESID 96 (L): N 123.598 123.598 125.394 -1.796 RESID 96 (L): HA 4.937 4.937 4.838 0.099 RESID 96 (L): C 175.463 175.463 174.964 0.499 RESID 96 (L): CA 52.474 52.474 53.619 -1.145 RESID 96 (L): CB 44.256 44.256 45.748 -1.492 RESID 97 (L): N 121.684 121.684 123.128 -1.444 RESID 97 (L): HA 4.648 4.648 5.003 -0.355 RESID 97 (L): C 175.441 175.441 175.518 -0.077 RESID 97 (L): CA 53.821 53.821 53.310 0.511 RESID 97 (L): CB 41.005 41.005 43.902 -2.897 RESID 98 (D): N 129.551 129.551 123.648 5.903 RESID 98 (D): HA 5.379 5.379 4.587 0.792 RESID 98 (D): C 179.146 179.146 176.119 3.027 RESID 98 (D): CA 52.501 52.501 53.875 -1.374 RESID 98 (D): CB 41.467 41.467 42.271 -0.804 RESID 99 (S): N 113.854 113.854 122.159 -8.305 RESID 99 (S): HA 4.478 4.478 4.673 -0.195 RESID 99 (S): C 174.906 174.906 175.392 -0.486 RESID 99 (S): CA 60.337 60.337 59.075 1.262 RESID 99 (S): CB 63.159 63.159 63.768 -0.609 RESID 100 (N): N 117.706 117.706 117.980 -0.274 RESID 100 (N): HA 5.128 5.128 4.889 0.239 RESID 100 (N): C 176.301 176.301 176.277 0.024 RESID 100 (N): CA 52.293 52.293 53.944 -1.651 RESID 100 (N): CB 40.019 40.019 40.878 -0.859 RESID 101 (G): N 109.370 109.370 107.647 1.723 RESID 101 (G): C 173.961 173.961 175.081 -1.120 RESID 101 (G): CA 46.247 46.247 45.709 0.538 RESID 102 (D): N 120.408 120.408 121.918 -1.510 RESID 102 (D): HA 4.358 4.358 4.517 -0.159 RESID 102 (D): C 179.226 179.226 177.480 1.746 RESID 102 (D): CA 57.949 57.949 57.166 0.784 RESID 102 (D): CB 41.956 41.956 40.942 1.014 RESID 103 (F): N 128.310 128.310 121.137 7.173 RESID 103 (F): HA 4.740 4.740 4.194 0.546 RESID 103 (F): C 177.159 177.159 176.902 0.257 RESID 103 (F): CA 58.179 58.179 61.611 -3.432 RESID 103 (F): CB 38.377 38.377 39.017 -0.640 RESID 104 (K): N 124.680 124.680 118.602 6.078 RESID 104 (K): HA 3.236 3.236 3.887 -0.651 RESID 104 (K): C 178.501 178.501 178.894 -0.393 RESID 104 (K): CA 59.627 59.627 59.980 -0.353 RESID 104 (K): CB 31.783 31.783 32.081 -0.298 RESID 105 (R): N 117.225 117.225 119.218 -1.993 RESID 105 (R): HA 4.161 4.161 4.017 0.144 RESID 105 (R): C 180.709 180.709 178.042 2.667 RESID 105 (R): CA 59.540 59.540 58.796 0.744 RESID 105 (R): CB 30.477 30.477 30.192 0.285 RESID 106 (A): N 123.074 123.074 122.322 0.752 RESID 106 (A): HA 4.147 4.147 4.073 0.074 RESID 106 (A): C 178.968 178.968 179.437 -0.469 RESID 106 (A): CA 54.594 54.594 54.453 0.141 RESID 106 (A): CB 18.287 18.287 18.894 -0.607 RESID 107 (M): N 113.426 113.426 114.397 -0.971 RESID 107 (M): HA 4.282 4.282 4.320 -0.038 RESID 107 (M): C 174.904 174.904 176.080 -1.176 RESID 107 (M): CA 53.563 53.563 54.601 -1.038 RESID 107 (M): CB 31.370 31.370 32.094 -0.724 RESID 108 (N): N 117.106 117.106 118.303 -1.197 RESID 108 (N): HA 4.214 4.214 4.347 -0.133 RESID 108 (N): C 174.393 174.393 173.332 1.061 RESID 108 (N): CA 53.938 53.938 53.623 0.315 RESID 108 (N): CB 37.254 37.254 37.222 0.032 RESID 109 (V): N 119.651 119.651 122.725 -3.074 RESID 109 (V): HA 3.726 3.726 4.169 -0.443 RESID 109 (V): C 175.377 175.377 175.580 -0.203 RESID 109 (V): CA 62.727 62.727 60.976 1.751 RESID 109 (V): CB 31.792 31.792 33.401 -1.609 RESID 110 (S): N 122.808 122.808 123.332 -0.524 RESID 110 (S): HA 4.316 4.316 4.352 -0.036 RESID 110 (S): C 173.382 173.382 175.003 -1.621 RESID 110 (S): CA 57.741 57.741 59.361 -1.620 RESID 110 (S): CB 63.635 63.635 63.507 0.128 RESID 111 (L): N 123.879 123.879 118.322 5.557 RESID 111 (L): HA 4.345 4.345 4.752 -0.407 RESID 111 (L): C 175.207 175.207 176.161 -0.954 RESID 111 (L): CA 55.023 55.023 53.952 1.071 RESID 111 (L): CB 43.342 43.342 42.324 1.018 RESID 112 (I): N 112.832 112.832 115.067 -2.235 RESID 112 (I): HA 4.614 4.614 3.883 0.731 RESID 112 (I): C 173.913 173.913 173.415 0.498 RESID 112 (I): CA 57.945 57.945 61.448 -3.503 RESID 112 (I): CB 39.832 39.832 36.710 3.122 RESID 113 (P): HA 4.619 4.619 5.002 -0.383 RESID 113 (P): C 174.724 174.724 175.707 -0.983 RESID 113 (P): CA 62.974 62.974 62.478 0.496 RESID 113 (P): CB 35.464 35.464 33.111 2.353 RESID 114 (A): N 126.123 126.123 122.575 3.548 RESID 114 (A): HA 5.169 5.169 4.726 0.443 RESID 114 (A): C 175.133 175.133 176.209 -1.076 RESID 114 (A): CA 51.816 51.816 50.701 1.115 RESID 114 (A): CB 22.527 22.527 22.075 0.452 RESID 115 (V): N 121.347 121.347 122.279 -0.932 RESID 115 (V): HA 5.587 5.587 4.996 0.591 RESID 115 (V): C 173.506 173.506 174.445 -0.939 RESID 115 (V): CA 60.027 60.027 60.645 -0.619 RESID 115 (V): CB 35.572 35.572 33.782 1.790 RESID 116 (F): N 122.258 122.258 126.950 -4.692 RESID 116 (F): HA 5.625 5.625 5.241 0.384 RESID 116 (F): C 175.842 175.842 175.026 0.816 RESID 116 (F): CA 55.997 55.997 56.699 -0.702 RESID 116 (F): CB 43.024 43.024 41.790 1.234 RESID 117 (I): N 119.538 119.538 124.651 -5.113 RESID 117 (I): HA 5.131 5.131 4.531 0.600 RESID 117 (I): C 174.029 174.029 174.803 -0.774 RESID 117 (I): CA 60.766 60.766 61.077 -0.311 RESID 117 (I): CB 40.483 40.483 39.698 0.785 RESID 118 (V): N 128.664 128.664 127.548 1.116 RESID 118 (V): HA 5.015 5.015 4.855 0.160 RESID 118 (V): C 175.865 175.865 175.355 0.510 RESID 118 (V): CA 59.452 59.452 60.126 -0.674 RESID 118 (V): CB 34.291 34.291 33.732 0.559 RESID 119 (D): N 125.150 125.150 128.077 -2.927 RESID 119 (D): HA 4.425 4.425 4.683 -0.258 RESID 119 (D): C 177.927 177.927 177.931 -0.004 RESID 119 (D): CA 52.485 52.485 53.560 -1.075 RESID 119 (D): CB 41.767 41.767 43.562 -1.795 RESID 120 (G): N 105.476 105.476 109.690 -4.214 RESID 120 (G): C 173.647 173.647 175.454 -1.807 RESID 120 (G): CA 46.183 46.183 46.861 -0.678 RESID 121 (N): N 116.298 116.298 119.555 -3.257 RESID 121 (N): HA 4.928 4.928 4.501 0.427 RESID 121 (N): C 175.582 175.582 176.387 -0.805 RESID 121 (N): CA 52.432 52.432 53.525 -1.093 RESID 121 (N): CB 39.681 39.681 38.854 0.827 RESID 122 (G): N 108.324 108.324 108.482 -0.158 RESID 122 (G): C 173.243 173.243 173.350 -0.107 RESID 122 (G): CA 45.825 45.825 45.738 0.087 RESID 123 (K): N 120.318 120.318 118.550 1.768 RESID 123 (K): HA 4.581 4.581 4.802 -0.221 RESID 123 (K): C 176.490 176.490 175.334 1.156 RESID 123 (K): CA 54.680 54.680 53.493 1.187 RESID 123 (K): CB 33.007 33.007 34.848 -1.841 RESID 124 (I): N 124.145 124.145 123.388 0.757 RESID 124 (I): HA 4.430 4.430 4.294 0.136 RESID 124 (I): C 177.303 177.303 176.604 0.699 RESID 124 (I): CA 62.482 62.482 62.894 -0.412 RESID 124 (I): CB 37.657 37.657 38.111 -0.454 RESID 125 (V): N 118.987 118.987 128.143 -9.156 RESID 125 (V): HA 4.653 4.653 4.227 0.426 RESID 125 (V): C 175.155 175.155 174.854 0.301 RESID 125 (V): CA 60.521 60.521 62.289 -1.768 RESID 125 (V): CB 32.977 32.977 33.980 -1.004 RESID 126 (Y): N 122.050 122.050 120.251 1.799 RESID 126 (Y): HA 4.816 4.816 4.717 0.099 RESID 126 (Y): C 172.978 172.978 172.875 0.103 RESID 126 (Y): CA 57.932 57.932 57.509 0.423 RESID 126 (Y): CB 42.882 42.882 41.890 0.992 RESID 127 (N): N 124.458 124.458 125.902 -1.444 RESID 127 (N): HA 5.155 5.155 4.872 0.283 RESID 127 (N): C 172.175 172.175 172.973 -0.798 RESID 127 (N): CA 51.828 51.828 52.565 -0.737 RESID 127 (N): CB 42.736 42.736 39.731 3.005 RESID 128 (H): N 119.649 119.649 125.528 -5.879 RESID 128 (H): HA 4.472 4.472 4.623 -0.151 RESID 128 (H): C 173.291 173.291 173.534 -0.243 RESID 128 (H): CA 55.948 55.948 55.688 0.260 RESID 128 (H): CB 32.510 32.510 32.622 -0.112 RESID 129 (T): N 123.076 123.076 120.190 2.886 RESID 129 (T): HA 5.040 5.040 4.311 0.729 RESID 129 (T): C 174.065 174.065 174.600 -0.535 RESID 129 (T): CA 60.620 60.620 61.711 -1.091 RESID 129 (T): CB 70.615 70.615 68.487 2.128 RESID 130 (G): N 109.396 109.396 116.671 -7.275 RESID 130 (G): C 172.612 172.612 174.180 -1.568 RESID 130 (G): CA 43.483 43.483 45.306 -1.823 RESID 131 (Y): N 118.589 118.589 117.489 1.100 RESID 131 (Y): HA 4.931 4.931 4.754 0.177 RESID 131 (Y): C 173.857 173.857 177.082 -3.225 RESID 131 (Y): CA 58.772 58.772 57.503 1.269 RESID 131 (Y): CB 41.992 41.992 38.802 3.190 RESID 132 (T): N 123.208 123.208 111.034 12.174 RESID 132 (T): HA 4.103 4.103 3.903 0.200 RESID 132 (T): C 171.416 171.416 173.549 -2.133 RESID 132 (T): CA 59.561 59.561 62.219 -2.658 RESID 132 (T): CB 70.663 70.663 67.747 2.916 RESID 133 (E): N 123.118 123.118 121.909 1.209 RESID 133 (E): HA 3.809 3.809 4.012 -0.203 RESID 133 (E): C 177.347 177.347 176.656 0.691 RESID 133 (E): CA 58.737 58.737 57.542 1.195 RESID 133 (E): CB 29.157 29.157 29.093 0.064 RESID 134 (G): N 114.665 114.665 110.427 4.238 RESID 134 (G): C 177.490 177.490 175.319 2.171 RESID 134 (G): CA 45.465 45.465 44.720 0.745 RESID 135 (G): N 110.541 110.541 108.716 1.825 RESID 135 (G): C 176.161 176.161 175.142 1.019 RESID 135 (G): CA 46.742 46.742 45.805 0.937 RESID 136 (E): N 123.528 123.528 120.869 2.659 RESID 136 (E): HA 4.413 4.413 3.960 0.453 RESID 136 (E): C 176.984 176.984 178.225 -1.241 RESID 136 (E): CA 58.956 58.956 58.988 -0.032 RESID 136 (E): CB 27.378 27.378 28.462 -1.084 RESID 137 (A): N 124.957 124.957 122.564 2.393 RESID 137 (A): HA 4.289 4.289 4.048 0.241 RESID 137 (A): C 180.111 180.111 179.789 0.322 RESID 137 (A): CA 54.647 54.647 54.913 -0.266 RESID 137 (A): CB 18.355 18.355 18.146 0.209 RESID 138 (E): N 115.858 115.858 118.808 -2.950 RESID 138 (E): HA 3.891 3.891 3.846 0.045 RESID 138 (E): C 178.320 178.320 178.566 -0.246 RESID 138 (E): CA 58.320 58.320 58.763 -0.443 RESID 138 (E): CB 29.997 29.997 29.337 0.660 RESID 139 (L): N 115.828 115.828 120.622 -4.794 RESID 139 (L): HA 3.639 3.639 3.833 -0.194 RESID 139 (L): C 177.861 177.861 178.789 -0.928 RESID 139 (L): CA 56.736 56.736 58.157 -1.421 RESID 139 (L): CB 41.191 41.191 41.599 -0.408 RESID 140 (I): N 115.259 115.259 118.772 -3.513 RESID 140 (I): HA 3.446 3.446 3.043 0.403 RESID 140 (I): C 176.085 176.085 176.985 -0.900 RESID 140 (I): CA 58.843 58.843 63.044 -4.201 RESID 140 (I): CB 36.427 36.427 37.525 -1.098 RESID 141 (K): N 123.581 123.581 120.532 3.049 RESID 141 (K): HA 3.828 3.828 3.751 0.077 RESID 141 (K): C 178.695 178.695 178.743 -0.048 RESID 141 (K): CA 60.198 60.198 59.864 0.334 RESID 141 (K): CB 32.514 32.514 32.086 0.428 RESID 142 (K): N 117.930 117.930 118.393 -0.463 RESID 142 (K): HA 4.048 4.048 3.971 0.077 RESID 142 (K): C 178.607 178.607 179.090 -0.483 RESID 142 (K): CA 57.133 57.133 58.158 -1.025 RESID 142 (K): CB 30.271 30.271 31.880 -1.609 RESID 143 (V): N 118.802 118.802 120.150 -1.348 RESID 143 (V): HA 3.320 3.320 3.441 -0.121 RESID 143 (V): C 177.590 177.590 178.118 -0.528 RESID 143 (V): CA 67.448 67.448 66.316 1.132 RESID 143 (V): CB 31.302 31.302 31.085 0.217 RESID 144 (R): N 117.949 117.949 117.230 0.719 RESID 144 (R): HA 3.708 3.708 4.032 -0.324 RESID 144 (R): C 178.924 178.924 178.869 0.055 RESID 144 (R): CA 60.256 60.256 56.952 3.304 RESID 144 (R): CB 30.220 30.220 29.339 0.881 RESID 145 (E): N 118.177 118.177 120.852 -2.675 RESID 145 (E): HA 3.988 3.988 4.094 -0.106 RESID 145 (E): C 178.729 178.729 178.981 -0.252 RESID 145 (E): CA 58.947 58.947 59.081 -0.134 RESID 145 (E): CB 29.598 29.598 28.958 0.640 RESID 146 (L): N 118.405 118.405 119.842 -1.437 RESID 146 (L): HA 4.201 4.201 3.976 0.225 RESID 146 (L): C 179.613 179.613 178.422 1.191 RESID 146 (L): CA 56.875 56.875 58.004 -1.129 RESID 146 (L): CB 42.336 42.336 41.458 0.878 RESID 147 (V): N 114.804 114.804 118.697 -3.893 RESID 147 (V): HA 4.144 4.144 3.539 0.605 RESID 147 (V): C 177.093 177.093 178.263 -1.170 RESID 147 (V): CA 63.374 63.374 66.031 -2.657 RESID 147 (V): CB 32.008 32.008 30.646 1.362 RESID 148 (K): N 121.535 121.535 118.454 3.081 RESID 148 (K): HA 4.152 4.152 4.032 0.120 RESID 148 (K): C 177.623 177.623 179.136 -1.513 RESID 148 (K): CA 57.966 57.966 58.106 -0.140 RESID 148 (K): CB 32.445 32.445 31.809 0.636 RESID 149 (E): N 119.742 119.742 119.096 0.646 RESID 149 (E): HA 4.235 4.235 4.053 0.182 RESID 149 (E): C 177.424 177.424 178.559 -1.135 RESID 149 (E): CA 57.211 57.211 58.503 -1.292 RESID 149 (E): CB 29.753 29.753 29.367 0.386 RESID 150 (G): N 108.215 108.215 106.559 1.656 RESID 150 (G): C 174.247 174.247 175.259 -1.012 RESID 150 (G): CA 45.477 45.477 46.278 -0.801 RESID 151 (H): N 117.714 117.714 119.275 -1.561 RESID 151 (H): C 174.561 174.561 174.177 0.384 RESID 151 (H): CA 55.467 55.467 55.402 0.065 RESID 151 (H): CB 28.982 28.982 29.948 -0.966 RESID 155 (H): HA 4.652 4.652 4.380 0.272 RESID 155 (H): C 173.557 173.557 174.752 -1.195 RESID 155 (H): CA 55.602 55.602 57.959 -2.357 RESID 155 (H): CB 29.486 29.486 30.447 -0.961 N HA C CA CB H RESID 6 (Y): -1.158 -0.382 -1.056 -0.919 -0.625 ----- RESID 7 (A): 5.733 -0.172 0.572 0.664 0.001 ----- RESID 8 (Q): ----- 0.725 1.272 -2.342 2.357 ----- RESID 9 (L): 9.197 -0.397 0.268 1.621 -0.161 ----- RESID 10 (P): ----- 0.168 -1.152 -0.773 0.593 ----- RESID 11 (A): -0.697 0.002 -2.192 -0.144 0.479 ----- RESID 12 (V): 0.106 -0.151 -0.907 0.047 -0.460 ----- RESID 13 (S): -1.527 0.649 -0.206 -1.341 0.747 ----- RESID 14 (L): -0.363 0.187 -0.270 -0.079 -1.883 ----- RESID 15 (K): -0.300 0.401 1.472 0.361 -0.224 ----- RESID 16 (N): -6.415 0.578 1.678 -0.533 0.110 ----- RESID 17 (I): -2.732 0.225 -1.156 -0.266 0.953 ----- RESID 18 (E): -2.346 0.324 -0.312 -0.673 -0.202 ----- RESID 19 (G): -0.761 ----- 0.548 0.018 ----- ----- RESID 20 (K): 0.999 -0.102 0.263 -0.054 -0.987 ----- RESID 21 (T): -3.003 -0.042 0.189 0.162 0.492 ----- RESID 22 (V): 2.448 -0.263 -0.220 1.931 0.097 ----- RESID 23 (Q): -4.371 0.257 1.338 -2.120 -0.457 ----- RESID 24 (T): -1.154 -0.529 -1.858 -0.548 -0.232 ----- RESID 25 (N): -5.813 0.051 -0.586 -0.445 -2.492 ----- RESID 26 (K): 3.556 -0.145 0.326 -1.356 -0.669 ----- RESID 27 (L): -2.205 -0.140 0.699 0.537 -0.513 ----- RESID 28 (E): -6.467 -0.310 -0.068 0.515 0.276 ----- RESID 29 (N): -1.591 0.416 -0.223 -2.489 -0.659 ----- RESID 30 (A): 5.430 -0.256 1.245 0.435 -1.637 ----- RESID 31 (G): -0.684 ----- 1.275 0.280 ----- ----- RESID 32 (K): -0.194 0.110 -0.535 0.154 -1.557 ----- RESID 33 (P): ----- 0.322 -1.579 -0.125 0.582 ----- RESID 34 (M): -1.023 -0.123 -0.690 -0.679 -0.228 ----- RESID 35 (I): 1.439 -0.369 -0.728 -0.226 -0.381 ----- RESID 36 (I): -1.446 0.357 -0.419 -0.886 1.025 ----- RESID 37 (S): -1.284 -0.008 0.137 -0.970 0.778 ----- RESID 38 (F): 1.501 0.549 1.124 -0.591 2.268 ----- RESID 39 (F): -0.839 0.537 -2.610 0.644 3.221 ----- RESID 40 (A): -2.399 -0.069 0.086 0.595 1.279 ----- RESID 41 (T): -1.259 -0.265 -1.332 -0.183 0.488 ----- RESID 42 (N): -1.728 -0.156 -0.200 -1.027 -1.425 ----- RESID 43 (C): 2.530 0.284 0.845 -1.244 -1.197 ----- RESID 44 (K): 5.785 -0.628 0.153 4.366 -2.001 ----- RESID 45 (P): ----- -0.067 1.698 1.893 0.632 ----- RESID 46 (C): -3.479 -0.203 0.899 2.474 0.964 ----- RESID 47 (L): -2.946 -0.502 3.126 3.333 0.503 ----- RESID 48 (R): -2.527 0.030 0.547 -0.137 -0.514 ----- RESID 49 (E): 0.363 -0.599 -1.022 -0.190 -2.490 ----- RESID 50 (L): -3.710 -0.217 1.205 0.016 -0.364 ----- RESID 51 (K): 3.075 0.437 -1.609 -1.049 -0.261 ----- RESID 52 (A): 1.604 -0.023 1.933 0.225 -0.886 ----- RESID 53 (I): -2.881 -0.038 -0.802 -0.225 0.891 ----- RESID 54 (Q): 3.762 -0.470 0.147 0.799 -1.244 ----- RESID 55 (E): -2.204 -0.262 -0.363 0.505 -0.712 ----- RESID 56 (V): -6.492 0.172 -0.169 -0.328 2.403 ----- RESID 57 (Y): 0.348 -0.096 0.381 -1.677 0.297 ----- RESID 58 (A): -0.732 0.248 1.386 0.270 -0.559 ----- RESID 59 (D): -0.327 0.039 0.656 -0.048 -1.336 ----- RESID 60 (W): 3.216 0.044 2.520 1.196 0.630 ----- RESID 61 (Q): 6.046 -0.352 1.856 3.705 1.972 ----- RESID 62 (D): 1.119 -0.062 0.490 0.485 -0.157 ----- RESID 63 (E): 0.796 -0.182 0.431 2.325 -0.148 ----- RESID 64 (T): -12.237 0.458 -0.739 -2.401 4.583 ----- RESID 65 (G): 0.407 ----- -0.370 0.182 ----- ----- RESID 66 (V): 0.033 -0.210 -4.227 -1.663 -0.951 ----- RESID 67 (R): -6.150 0.307 -1.828 0.741 0.115 ----- RESID 68 (L): 5.300 0.326 -1.279 1.063 1.697 ----- RESID 69 (I): 6.375 -0.118 -1.612 0.380 1.232 ----- RESID 70 (A): 1.263 0.067 -0.091 -0.841 -0.673 ----- RESID 71 (V): -2.245 -0.636 0.301 2.127 -2.435 ----- RESID 72 (S): -0.737 -0.623 0.208 -0.641 -1.231 ----- RESID 73 (I): 2.829 0.759 0.960 -3.140 -0.379 ----- RESID 74 (D): 3.566 -0.395 -1.330 2.955 -0.026 ----- RESID 75 (E): 0.130 0.103 -0.858 -1.522 2.009 ----- RESID 76 (G): -0.083 ----- 1.733 -0.852 ----- ----- RESID 77 (Q): 6.486 0.217 0.590 -0.348 0.042 ----- RESID 78 (N): -0.777 -0.142 -0.334 0.245 -0.912 ----- RESID 79 (A): -1.483 -0.561 0.104 1.025 0.004 ----- RESID 80 (Q): -4.010 0.135 -0.534 -0.900 0.005 ----- RESID 81 (K): -1.522 -0.161 -0.062 -0.763 -0.092 ----- RESID 82 (V): -0.616 -0.430 -1.491 0.872 -0.244 ----- RESID 83 (K): 1.042 -0.119 -1.554 0.037 -0.200 ----- RESID 84 (P): ----- 0.099 1.619 0.230 -0.949 ----- RESID 85 (L): 1.355 0.101 -0.656 0.384 0.965 ----- RESID 86 (A): 1.987 -1.124 0.385 -0.653 1.105 ----- RESID 87 (D): -1.310 -0.032 1.669 -0.383 -0.816 ----- RESID 88 (G): 1.153 ----- -0.864 -0.078 ----- ----- RESID 89 (N): -1.965 0.114 0.128 0.133 1.018 ----- RESID 90 (G): 2.258 ----- 0.641 1.225 ----- ----- RESID 91 (W): -3.576 -0.174 2.147 1.491 2.008 ----- RESID 92 (E): -5.761 0.301 1.315 0.119 1.717 ----- RESID 93 (Y): 0.895 -0.039 0.128 -2.148 -1.879 ----- RESID 94 (E): 2.023 0.014 0.016 0.777 -0.185 ----- RESID 95 (V): 3.489 0.783 0.496 -0.649 -0.334 ----- RESID 96 (L): -1.796 0.099 0.499 -1.145 -1.492 ----- RESID 97 (L): -1.444 -0.355 -0.077 0.511 -2.897 ----- RESID 98 (D): 5.903 0.792 3.027 -1.374 -0.804 ----- RESID 99 (S): -8.305 -0.195 -0.486 1.262 -0.609 ----- RESID 100 (N): -0.274 0.239 0.024 -1.651 -0.859 ----- RESID 101 (G): 1.723 ----- -1.120 0.538 ----- ----- RESID 102 (D): -1.510 -0.159 1.746 0.784 1.014 ----- RESID 103 (F): 7.173 0.546 0.257 -3.432 -0.640 ----- RESID 104 (K): 6.078 -0.651 -0.393 -0.353 -0.298 ----- RESID 105 (R): -1.993 0.144 2.667 0.744 0.285 ----- RESID 106 (A): 0.752 0.074 -0.469 0.141 -0.607 ----- RESID 107 (M): -0.971 -0.038 -1.176 -1.038 -0.724 ----- RESID 108 (N): -1.197 -0.133 1.061 0.315 0.032 ----- RESID 109 (V): -3.074 -0.443 -0.203 1.751 -1.609 ----- RESID 110 (S): -0.524 -0.036 -1.621 -1.620 0.128 ----- RESID 111 (L): 5.557 -0.407 -0.954 1.071 1.018 ----- RESID 112 (I): -2.235 0.731 0.498 -3.503 3.122 ----- RESID 113 (P): ----- -0.383 -0.983 0.496 2.353 ----- RESID 114 (A): 3.548 0.443 -1.076 1.115 0.452 ----- RESID 115 (V): -0.932 0.591 -0.939 -0.619 1.790 ----- RESID 116 (F): -4.692 0.384 0.816 -0.702 1.234 ----- RESID 117 (I): -5.113 0.600 -0.774 -0.311 0.785 ----- RESID 118 (V): 1.116 0.160 0.510 -0.674 0.559 ----- RESID 119 (D): -2.927 -0.258 -0.004 -1.075 -1.795 ----- RESID 120 (G): -4.214 ----- -1.807 -0.678 ----- ----- RESID 121 (N): -3.257 0.427 -0.805 -1.093 0.827 ----- RESID 122 (G): -0.158 ----- -0.107 0.087 ----- ----- RESID 123 (K): 1.768 -0.221 1.156 1.187 -1.841 ----- RESID 124 (I): 0.757 0.136 0.699 -0.412 -0.454 ----- RESID 125 (V): -9.156 0.426 0.301 -1.768 -1.004 ----- RESID 126 (Y): 1.799 0.099 0.103 0.423 0.992 ----- RESID 127 (N): -1.444 0.283 -0.798 -0.737 3.005 ----- RESID 128 (H): -5.879 -0.151 -0.243 0.260 -0.112 ----- RESID 129 (T): 2.886 0.729 -0.535 -1.091 2.128 ----- RESID 130 (G): -7.275 ----- -1.568 -1.823 ----- ----- RESID 131 (Y): 1.100 0.177 -3.225 1.269 3.190 ----- RESID 132 (T): 12.174 0.200 -2.133 -2.658 2.916 ----- RESID 133 (E): 1.209 -0.203 0.691 1.195 0.064 ----- RESID 134 (G): 4.238 ----- 2.171 0.745 ----- ----- RESID 135 (G): 1.825 ----- 1.019 0.937 ----- ----- RESID 136 (E): 2.659 0.453 -1.241 -0.032 -1.084 ----- RESID 137 (A): 2.393 0.241 0.322 -0.266 0.209 ----- RESID 138 (E): -2.950 0.045 -0.246 -0.443 0.660 ----- RESID 139 (L): -4.794 -0.194 -0.928 -1.421 -0.408 ----- RESID 140 (I): -3.513 0.403 -0.900 -4.201 -1.098 ----- RESID 141 (K): 3.049 0.077 -0.048 0.334 0.428 ----- RESID 142 (K): -0.463 0.077 -0.483 -1.025 -1.609 ----- RESID 143 (V): -1.348 -0.121 -0.528 1.132 0.217 ----- RESID 144 (R): 0.719 -0.324 0.055 3.304 0.881 ----- RESID 145 (E): -2.675 -0.106 -0.252 -0.134 0.640 ----- RESID 146 (L): -1.437 0.225 1.191 -1.129 0.878 ----- RESID 147 (V): -3.893 0.605 -1.170 -2.657 1.362 ----- RESID 148 (K): 3.081 0.120 -1.513 -0.140 0.636 ----- RESID 149 (E): 0.646 0.182 -1.135 -1.292 0.386 ----- RESID 150 (G): 1.656 ----- -1.012 -0.801 ----- ----- RESID 151 (H): -1.561 ----- 0.384 0.065 -0.966 ----- RESID 155 (H): ----- 0.272 -1.195 -2.357 -0.961 ----- DATA CS_STAT_INFO N RMS: 3.598 ppm Count: 141 Average Difference: 0.270 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 147 Average Difference: -0.052 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 148 Average Difference: 0.059 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 148 Average Difference: 0.143 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 135 Average Difference: -0.097 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 119.095 -4.154 RESID 5 (T): HA 4.198 4.198 4.583 -0.385 RESID 5 (T): C 174.003 174.003 172.651 1.352 RESID 5 (T): CA 61.656 61.656 61.305 0.351 RESID 5 (T): CB 69.504 69.504 69.434 0.070 RESID 6 (Y): N 122.062 122.062 122.964 -0.902 RESID 6 (Y): HA 4.728 4.728 5.106 -0.378 RESID 6 (Y): C 175.518 175.518 176.092 -0.574 RESID 6 (Y): CA 57.113 57.113 58.092 -0.979 RESID 6 (Y): CB 39.272 39.272 40.363 -1.091 RESID 7 (A): N 124.450 124.450 117.950 6.500 RESID 7 (A): HA 4.423 4.423 4.565 -0.142 RESID 7 (A): C 176.982 176.982 176.354 0.628 RESID 7 (A): CA 52.262 52.262 51.802 0.460 RESID 7 (A): CB 19.732 19.732 20.305 -0.573 RESID 8 (Q): HA 4.696 4.696 3.967 0.729 RESID 8 (Q): C 175.508 175.508 174.108 1.400 RESID 8 (Q): CA 54.588 54.588 56.485 -1.897 RESID 8 (Q): CB 29.593 29.593 26.549 3.044 RESID 9 (L): N 122.487 122.487 121.214 1.273 RESID 9 (L): HA 4.474 4.474 4.800 -0.326 RESID 9 (L): C 174.640 174.640 174.847 -0.207 RESID 9 (L): CA 53.028 53.028 51.357 1.671 RESID 9 (L): CB 42.414 42.414 43.912 -1.498 RESID 10 (P): HA 4.472 4.472 4.379 0.093 RESID 10 (P): C 174.783 174.783 175.726 -0.943 RESID 10 (P): CA 62.210 62.210 62.502 -0.292 RESID 10 (P): CB 32.821 32.821 32.272 0.549 RESID 11 (A): N 124.416 124.416 123.408 1.008 RESID 11 (A): HA 4.224 4.224 4.302 -0.078 RESID 11 (A): C 174.909 174.909 176.989 -2.080 RESID 11 (A): CA 52.203 52.203 52.117 0.085 RESID 11 (A): CB 18.839 18.839 17.767 1.073 RESID 12 (V): N 125.077 125.077 122.149 2.928 RESID 12 (V): HA 4.223 4.223 4.315 -0.092 RESID 12 (V): C 174.158 174.158 175.065 -0.907 RESID 12 (V): CA 60.890 60.890 61.349 -0.459 RESID 12 (V): CB 35.093 35.093 35.797 -0.704 RESID 13 (S): N 121.215 121.215 121.287 -0.072 RESID 13 (S): HA 5.237 5.237 4.850 0.387 RESID 13 (S): C 173.359 173.359 173.734 -0.375 RESID 13 (S): CA 57.182 57.182 57.532 -0.350 RESID 13 (S): CB 63.568 63.568 62.819 0.749 RESID 14 (L): N 125.354 125.354 126.201 -0.847 RESID 14 (L): HA 4.894 4.894 4.666 0.228 RESID 14 (L): C 175.011 175.011 175.439 -0.428 RESID 14 (L): CA 53.484 53.484 53.023 0.461 RESID 14 (L): CB 44.239 44.239 45.762 -1.523 RESID 15 (K): N 118.560 118.560 118.944 -0.384 RESID 15 (K): HA 5.383 5.383 5.375 0.008 RESID 15 (K): C 176.965 176.965 176.474 0.491 RESID 15 (K): CA 54.561 54.561 53.547 1.014 RESID 15 (K): CB 35.204 35.204 34.145 1.059 RESID 16 (N): N 116.960 116.960 121.364 -4.404 RESID 16 (N): HA 5.680 5.680 5.004 0.676 RESID 16 (N): C 179.104 179.104 177.623 1.481 RESID 16 (N): CA 50.405 50.405 51.549 -1.144 RESID 16 (N): CB 40.083 40.083 39.897 0.186 RESID 17 (I): N 111.601 111.601 114.620 -3.019 RESID 17 (I): HA 4.190 4.190 3.973 0.217 RESID 17 (I): C 176.273 176.273 176.977 -0.704 RESID 17 (I): CA 64.251 64.251 64.068 0.183 RESID 17 (I): CB 38.499 38.499 37.383 1.116 RESID 18 (E): N 118.992 118.992 121.156 -2.164 RESID 18 (E): HA 4.503 4.503 4.251 0.252 RESID 18 (E): C 176.758 176.758 177.052 -0.294 RESID 18 (E): CA 55.977 55.977 56.176 -0.199 RESID 18 (E): CB 29.435 29.435 29.571 -0.136 RESID 19 (G): N 107.086 107.086 107.343 -0.257 RESID 19 (G): C 174.212 174.212 173.612 0.600 RESID 19 (G): CA 45.220 45.220 45.277 -0.057 RESID 20 (K): N 122.194 122.194 120.542 1.652 RESID 20 (K): HA 4.441 4.441 4.580 -0.139 RESID 20 (K): C 176.018 176.018 175.784 0.234 RESID 20 (K): CA 54.990 54.990 54.791 0.199 RESID 20 (K): CB 33.152 33.152 34.312 -1.160 RESID 21 (T): N 119.472 119.472 120.900 -1.428 RESID 21 (T): HA 4.480 4.480 4.626 -0.146 RESID 21 (T): C 173.994 173.994 174.316 -0.322 RESID 21 (T): CA 63.904 63.904 63.074 0.830 RESID 21 (T): CB 69.032 69.032 68.231 0.801 RESID 22 (V): N 129.625 129.625 124.471 5.154 RESID 22 (V): HA 4.157 4.157 4.592 -0.435 RESID 22 (V): C 173.673 173.673 174.215 -0.542 RESID 22 (V): CA 61.070 61.070 59.532 1.538 RESID 22 (V): CB 35.139 35.139 34.100 1.039 RESID 23 (Q): N 123.684 123.684 125.496 -1.812 RESID 23 (Q): HA 5.055 5.055 4.984 0.071 RESID 23 (Q): C 179.045 179.045 177.779 1.266 RESID 23 (Q): CA 53.588 53.588 54.924 -1.336 RESID 23 (Q): CB 29.296 29.296 29.957 -0.661 RESID 24 (T): N 117.201 117.201 117.637 -0.436 RESID 24 (T): HA 3.470 3.470 3.945 -0.475 RESID 24 (T): C 174.482 174.482 176.447 -1.965 RESID 24 (T): CA 65.770 65.770 65.688 0.082 RESID 24 (T): CB 68.375 68.375 68.613 -0.238 RESID 25 (N): N 113.441 113.441 120.171 -6.730 RESID 25 (N): HA 4.501 4.501 4.611 -0.110 RESID 25 (N): C 174.968 174.968 175.919 -0.951 RESID 25 (N): CA 54.142 54.142 55.567 -1.425 RESID 25 (N): CB 35.940 35.940 38.537 -2.597 RESID 26 (K): N 118.724 118.724 116.967 1.757 RESID 26 (K): HA 4.321 4.321 4.184 0.137 RESID 26 (K): C 176.470 176.470 176.746 -0.276 RESID 26 (K): CA 54.116 54.116 55.185 -1.069 RESID 26 (K): CB 31.801 31.801 32.146 -0.345 RESID 27 (L): N 122.384 122.384 124.396 -2.012 RESID 27 (L): HA 4.315 4.315 4.258 0.057 RESID 27 (L): C 175.735 175.735 175.757 -0.022 RESID 27 (L): CA 55.190 55.190 56.013 -0.823 RESID 27 (L): CB 42.438 42.438 42.837 -0.399 RESID 28 (E): N 118.714 118.714 124.081 -5.367 RESID 28 (E): HA 4.654 4.654 5.075 -0.421 RESID 28 (E): C 175.004 175.004 174.884 0.120 RESID 28 (E): CA 55.033 55.033 54.403 0.630 RESID 28 (E): CB 32.471 32.471 32.840 -0.368 RESID 29 (N): N 118.958 118.958 120.155 -1.197 RESID 29 (N): HA 5.039 5.039 4.772 0.267 RESID 29 (N): C 175.106 175.106 175.290 -0.184 RESID 29 (N): CA 52.172 52.172 53.683 -1.511 RESID 29 (N): CB 39.065 39.065 40.848 -1.783 RESID 30 (A): N 122.943 122.943 119.901 3.042 RESID 30 (A): HA 4.118 4.118 4.441 -0.323 RESID 30 (A): C 177.089 177.089 176.181 0.908 RESID 30 (A): CA 53.000 53.000 52.659 0.341 RESID 30 (A): CB 17.193 17.193 18.427 -1.234 RESID 31 (G): N 104.221 104.221 104.915 -0.694 RESID 31 (G): C 174.353 174.353 173.498 0.855 RESID 31 (G): CA 45.678 45.678 45.333 0.346 RESID 32 (K): N 121.270 121.270 120.516 0.754 RESID 32 (K): HA 4.887 4.887 4.842 0.045 RESID 32 (K): C 174.197 174.197 174.620 -0.423 RESID 32 (K): CA 53.231 53.231 52.653 0.578 RESID 32 (K): CB 30.987 30.987 33.198 -2.211 RESID 33 (P): HA 4.676 4.676 4.568 0.108 RESID 33 (P): C 174.627 174.627 176.382 -1.755 RESID 33 (P): CA 63.060 63.060 62.831 0.229 RESID 33 (P): CB 32.887 32.887 32.446 0.441 RESID 34 (M): N 116.539 116.539 117.446 -0.907 RESID 34 (M): HA 5.257 5.257 5.347 -0.090 RESID 34 (M): C 174.180 174.180 174.848 -0.668 RESID 34 (M): CA 54.260 54.260 55.054 -0.794 RESID 34 (M): CB 38.346 38.346 38.541 -0.195 RESID 35 (I): N 121.194 121.194 120.433 0.761 RESID 35 (I): HA 4.940 4.940 5.305 -0.365 RESID 35 (I): C 174.248 174.248 174.925 -0.677 RESID 35 (I): CA 59.828 59.828 60.068 -0.240 RESID 35 (I): CB 41.280 41.280 41.613 -0.333 RESID 36 (I): N 127.373 127.373 128.897 -1.524 RESID 36 (I): HA 5.200 5.200 4.794 0.406 RESID 36 (I): C 175.165 175.165 175.545 -0.380 RESID 36 (I): CA 59.667 59.667 60.567 -0.900 RESID 36 (I): CB 40.323 40.323 39.466 0.857 RESID 37 (S): N 121.610 121.610 122.724 -1.114 RESID 37 (S): HA 5.641 5.641 5.576 0.065 RESID 37 (S): C 174.154 174.154 173.826 0.328 RESID 37 (S): CA 56.105 56.105 56.871 -0.766 RESID 37 (S): CB 65.770 65.770 64.628 1.142 RESID 38 (F): N 127.399 127.399 125.674 1.725 RESID 38 (F): HA 5.611 5.611 5.184 0.427 RESID 38 (F): C 176.193 176.193 175.741 0.452 RESID 38 (F): CA 57.822 57.822 57.971 -0.149 RESID 38 (F): CB 41.772 41.772 40.105 1.667 RESID 39 (F): N 121.140 121.140 121.259 -0.119 RESID 39 (F): HA 5.665 5.665 5.091 0.574 RESID 39 (F): C 170.599 170.599 172.637 -2.038 RESID 39 (F): CA 55.882 55.882 55.600 0.282 RESID 39 (F): CB 44.802 44.802 41.865 2.937 RESID 40 (A): N 118.751 118.751 120.976 -2.225 RESID 40 (A): HA 4.700 4.700 4.674 0.026 RESID 40 (A): C 178.955 178.955 178.484 0.471 RESID 40 (A): CA 50.903 50.903 50.634 0.269 RESID 40 (A): CB 23.212 23.212 21.388 1.824 RESID 41 (T): N 114.549 114.549 114.255 0.294 RESID 41 (T): HA 3.962 3.962 4.442 -0.480 RESID 41 (T): C 174.103 174.103 174.317 -0.214 RESID 41 (T): CA 65.436 65.436 63.620 1.816 RESID 41 (T): CB 69.548 69.548 67.617 1.931 RESID 42 (N): N 114.680 114.680 118.172 -3.492 RESID 42 (N): HA 4.836 4.836 4.823 0.013 RESID 42 (N): C 174.368 174.368 175.121 -0.753 RESID 42 (N): CA 51.669 51.669 54.031 -2.361 RESID 42 (N): CB 37.433 37.433 39.651 -2.217 RESID 43 (C): N 120.986 120.986 122.161 -1.175 RESID 43 (C): HA 4.911 4.911 4.484 0.427 RESID 43 (C): C 174.842 174.842 174.833 0.009 RESID 43 (C): CA 57.422 57.422 59.571 -2.149 RESID 43 (C): CB 27.235 27.235 25.633 1.602 RESID 44 (K): N 128.940 128.940 123.144 5.796 RESID 44 (K): HA 4.157 4.157 4.277 -0.120 RESID 44 (K): C 176.206 176.206 177.000 -0.794 RESID 44 (K): CA 62.084 62.084 60.912 1.172 RESID 44 (K): CB 29.683 29.683 31.532 -1.849 RESID 45 (P): HA 4.393 4.393 4.381 0.012 RESID 45 (P): C 178.595 178.595 177.076 1.519 RESID 45 (P): CA 66.743 66.743 64.852 1.891 RESID 45 (P): CB 31.915 31.915 30.914 1.001 RESID 46 (C): N 110.156 110.156 114.450 -4.294 RESID 46 (C): HA 4.141 4.141 4.384 -0.243 RESID 46 (C): C 176.624 176.624 175.744 0.880 RESID 46 (C): CA 62.413 62.413 59.591 2.822 RESID 46 (C): CB 28.616 28.616 27.546 1.071 RESID 47 (L): N 119.607 119.607 123.099 -3.492 RESID 47 (L): HA 4.037 4.037 4.322 -0.285 RESID 47 (L): C 179.949 179.949 176.512 3.437 RESID 47 (L): CA 57.560 57.560 54.219 3.341 RESID 47 (L): CB 40.141 40.141 39.419 0.722 RESID 48 (R): N 120.141 120.141 121.402 -1.261 RESID 48 (R): HA 4.060 4.060 3.932 0.128 RESID 48 (R): C 178.718 178.718 178.134 0.584 RESID 48 (R): CA 59.030 59.030 58.812 0.218 RESID 48 (R): CB 29.563 29.563 29.639 -0.076 RESID 49 (E): N 120.590 120.590 120.917 -0.327 RESID 49 (E): HA 3.322 3.322 4.296 -0.974 RESID 49 (E): C 177.497 177.497 178.922 -1.425 RESID 49 (E): CA 59.449 59.449 59.797 -0.348 RESID 49 (E): CB 26.739 26.739 29.491 -2.752 RESID 50 (L): N 116.601 116.601 120.062 -3.461 RESID 50 (L): HA 3.590 3.590 3.880 -0.290 RESID 50 (L): C 179.717 179.717 178.580 1.137 RESID 50 (L): CA 57.860 57.860 57.377 0.483 RESID 50 (L): CB 41.009 41.009 41.146 -0.137 RESID 51 (K): N 122.801 122.801 119.963 2.838 RESID 51 (K): HA 4.392 4.392 4.006 0.386 RESID 51 (K): C 177.296 177.296 178.680 -1.384 RESID 51 (K): CA 58.552 58.552 58.639 -0.087 RESID 51 (K): CB 32.238 32.238 31.905 0.333 RESID 52 (A): N 123.142 123.142 121.411 1.731 RESID 52 (A): HA 4.076 4.076 4.068 0.008 RESID 52 (A): C 181.819 181.819 179.670 2.149 RESID 52 (A): CA 55.114 55.114 55.046 0.068 RESID 52 (A): CB 17.495 17.495 18.572 -1.077 RESID 53 (I): N 115.928 115.928 118.796 -2.868 RESID 53 (I): HA 3.003 3.003 2.993 0.010 RESID 53 (I): C 176.831 176.831 177.676 -0.845 RESID 53 (I): CA 64.313 64.313 64.518 -0.205 RESID 53 (I): CB 38.145 38.145 37.327 0.819 RESID 54 (Q): N 122.246 122.246 119.533 2.713 RESID 54 (Q): HA 3.582 3.582 3.991 -0.409 RESID 54 (Q): C 178.015 178.015 179.422 -1.407 RESID 54 (Q): CA 59.441 59.441 59.006 0.435 RESID 54 (Q): CB 27.434 27.434 28.566 -1.132 RESID 55 (E): N 114.946 114.946 118.670 -3.724 RESID 55 (E): HA 4.064 4.064 4.157 -0.093 RESID 55 (E): C 177.541 177.541 178.592 -1.051 RESID 55 (E): CA 58.736 58.736 58.873 -0.137 RESID 55 (E): CB 29.914 29.914 29.886 0.028 RESID 56 (V): N 107.956 107.956 112.856 -4.900 RESID 56 (V): HA 4.623 4.623 4.363 0.260 RESID 56 (V): C 175.949 175.949 176.426 -0.477 RESID 56 (V): CA 60.472 60.472 61.583 -1.111 RESID 56 (V): CB 33.482 33.482 31.727 1.755 RESID 57 (Y): N 124.202 124.202 123.134 1.068 RESID 57 (Y): HA 3.647 3.647 3.772 -0.125 RESID 57 (Y): C 176.660 176.660 176.524 0.136 RESID 57 (Y): CA 60.783 60.783 62.474 -1.691 RESID 57 (Y): CB 38.649 38.649 38.293 0.356 RESID 58 (A): N 119.802 119.802 120.333 -0.531 RESID 58 (A): HA 4.088 4.088 3.862 0.226 RESID 58 (A): C 180.596 180.596 179.207 1.389 RESID 58 (A): CA 55.189 55.189 55.003 0.186 RESID 58 (A): CB 17.417 17.417 17.919 -0.502 RESID 59 (D): N 118.866 118.866 118.932 -0.066 RESID 59 (D): HA 4.505 4.505 4.520 -0.015 RESID 59 (D): C 179.159 179.159 178.521 0.638 RESID 59 (D): CA 57.203 57.203 57.052 0.151 RESID 59 (D): CB 39.640 39.640 40.996 -1.356 RESID 60 (W): N 121.893 121.893 119.630 2.263 RESID 60 (W): HA 4.473 4.473 4.478 -0.005 RESID 60 (W): C 181.140 181.140 178.711 2.429 RESID 60 (W): CA 59.403 59.403 57.925 1.478 RESID 60 (W): CB 29.213 29.213 28.665 0.548 RESID 61 (Q): N 121.783 121.783 116.519 5.264 RESID 61 (Q): HA 3.835 3.835 4.150 -0.315 RESID 61 (Q): C 179.025 179.025 178.351 0.674 RESID 61 (Q): CA 60.916 60.916 57.903 3.013 RESID 61 (Q): CB 29.891 29.891 27.763 2.128 RESID 62 (D): N 121.548 121.548 119.488 2.060 RESID 62 (D): HA 4.355 4.355 4.451 -0.096 RESID 62 (D): C 177.472 177.472 177.069 0.403 RESID 62 (D): CA 57.449 57.449 56.967 0.482 RESID 62 (D): CB 41.009 41.009 41.279 -0.270 RESID 63 (E): N 115.417 115.417 115.825 -0.408 RESID 63 (E): HA 4.121 4.121 4.458 -0.337 RESID 63 (E): C 178.265 178.265 178.232 0.033 RESID 63 (E): CA 58.988 58.988 57.606 1.382 RESID 63 (E): CB 30.924 30.924 30.800 0.124 RESID 64 (T): N 103.005 103.005 115.651 -12.646 RESID 64 (T): HA 4.579 4.579 3.989 0.590 RESID 64 (T): C 175.048 175.048 175.835 -0.787 RESID 64 (T): CA 62.248 62.248 65.304 -3.056 RESID 64 (T): CB 73.620 73.620 69.159 4.461 RESID 65 (G): N 110.471 110.471 109.535 0.936 RESID 65 (G): C 173.734 173.734 174.284 -0.550 RESID 65 (G): CA 45.675 45.675 45.463 0.212 RESID 66 (V): N 119.619 119.619 120.297 -0.678 RESID 66 (V): HA 4.160 4.160 4.359 -0.199 RESID 66 (V): C 170.844 170.844 175.209 -4.365 RESID 66 (V): CA 60.981 60.981 62.661 -1.680 RESID 66 (V): CB 31.653 31.653 32.250 -0.597 RESID 67 (R): N 120.403 120.403 126.265 -5.862 RESID 67 (R): HA 5.238 5.238 4.939 0.299 RESID 67 (R): C 173.220 173.220 175.130 -1.910 RESID 67 (R): CA 53.925 53.925 53.526 0.399 RESID 67 (R): CB 33.804 33.804 33.621 0.183 RESID 68 (L): N 126.577 126.577 120.632 5.945 RESID 68 (L): HA 5.459 5.459 5.297 0.162 RESID 68 (L): C 174.636 174.636 175.900 -1.264 RESID 68 (L): CA 54.601 54.601 53.450 1.151 RESID 68 (L): CB 45.216 45.216 44.084 1.131 RESID 69 (I): N 129.905 129.905 121.883 8.022 RESID 69 (I): HA 4.640 4.640 5.043 -0.403 RESID 69 (I): C 173.065 173.065 174.734 -1.669 RESID 69 (I): CA 60.414 60.414 59.599 0.815 RESID 69 (I): CB 40.067 40.067 39.537 0.530 RESID 70 (A): N 133.029 133.029 131.940 1.089 RESID 70 (A): HA 5.036 5.036 5.009 0.027 RESID 70 (A): C 175.375 175.375 175.893 -0.518 RESID 70 (A): CA 49.500 49.500 50.582 -1.082 RESID 70 (A): CB 19.405 19.405 20.112 -0.707 RESID 71 (V): N 123.813 123.813 126.920 -3.107 RESID 71 (V): HA 4.482 4.482 5.296 -0.814 RESID 71 (V): C 174.367 174.367 174.274 0.093 RESID 71 (V): CA 60.779 60.779 58.508 2.271 RESID 71 (V): CB 32.666 32.666 35.760 -3.094 RESID 72 (S): N 122.517 122.517 123.122 -0.605 RESID 72 (S): HA 3.865 3.865 4.421 -0.556 RESID 72 (S): C 176.426 176.426 175.704 0.722 RESID 72 (S): CA 56.172 56.172 57.043 -0.871 RESID 72 (S): CB 62.901 62.901 64.154 -1.253 RESID 73 (I): N 119.576 119.576 114.238 5.338 RESID 73 (I): HA 4.868 4.868 4.436 0.432 RESID 73 (I): C 176.271 176.271 174.967 1.304 RESID 73 (I): CA 60.100 60.100 61.406 -1.306 RESID 73 (I): CB 37.197 37.197 37.934 -0.737 RESID 74 (D): N 123.410 123.410 120.945 2.465 RESID 74 (D): HA 4.199 4.199 4.641 -0.442 RESID 74 (D): C 174.491 174.491 175.928 -1.437 RESID 74 (D): CA 55.760 55.760 52.411 3.349 RESID 74 (D): CB 41.437 41.437 41.681 -0.244 RESID 75 (E): N 120.980 120.980 119.907 1.073 RESID 75 (E): HA 4.682 4.682 4.126 0.556 RESID 75 (E): C 177.980 177.980 178.440 -0.460 RESID 75 (E): CA 55.019 55.019 56.866 -1.847 RESID 75 (E): CB 32.472 32.472 30.762 1.710 RESID 76 (G): N 109.958 109.958 108.996 0.962 RESID 76 (G): C 177.210 177.210 175.620 1.590 RESID 76 (G): CA 46.652 46.652 47.476 -0.824 RESID 77 (Q): N 125.703 125.703 120.390 5.313 RESID 77 (Q): HA 4.196 4.196 4.024 0.172 RESID 77 (Q): C 178.298 178.298 178.271 0.027 RESID 77 (Q): CA 57.869 57.869 58.297 -0.428 RESID 77 (Q): CB 28.126 28.126 27.184 0.942 RESID 78 (N): N 117.664 117.664 120.354 -2.690 RESID 78 (N): HA 4.453 4.453 4.579 -0.126 RESID 78 (N): C 177.115 177.115 177.187 -0.072 RESID 78 (N): CA 55.350 55.350 56.013 -0.663 RESID 78 (N): CB 37.864 37.864 38.174 -0.310 RESID 79 (A): N 121.741 121.741 121.759 -0.018 RESID 79 (A): HA 3.891 3.891 4.345 -0.454 RESID 79 (A): C 179.621 179.621 178.814 0.807 RESID 79 (A): CA 54.769 54.769 53.660 1.109 RESID 79 (A): CB 18.206 18.206 18.108 0.098 RESID 80 (Q): N 114.342 114.342 118.635 -4.293 RESID 80 (Q): HA 4.210 4.210 4.112 0.098 RESID 80 (Q): C 176.696 176.696 177.193 -0.497 RESID 80 (Q): CA 57.253 57.253 58.133 -0.880 RESID 80 (Q): CB 28.322 28.322 28.567 -0.245 RESID 81 (K): N 116.226 116.226 117.830 -1.604 RESID 81 (K): HA 4.180 4.180 4.327 -0.147 RESID 81 (K): C 177.722 177.722 177.863 -0.141 RESID 81 (K): CA 56.848 56.848 57.313 -0.465 RESID 81 (K): CB 33.048 33.048 33.112 -0.064 RESID 82 (V): N 120.163 120.163 121.111 -0.948 RESID 82 (V): HA 3.397 3.397 3.855 -0.458 RESID 82 (V): C 176.247 176.247 177.779 -1.532 RESID 82 (V): CA 67.258 67.258 66.698 0.560 RESID 82 (V): CB 31.085 31.085 31.344 -0.259 RESID 83 (K): N 120.728 120.728 119.436 1.292 RESID 83 (K): HA 4.158 4.158 4.340 -0.182 RESID 83 (K): C 174.594 174.594 176.033 -1.439 RESID 83 (K): CA 61.809 61.809 61.747 0.062 RESID 83 (K): CB 30.317 30.317 30.557 -0.240 RESID 84 (P): HA 4.350 4.350 4.253 0.097 RESID 84 (P): C 179.998 179.998 178.468 1.530 RESID 84 (P): CA 65.813 65.813 65.602 0.212 RESID 84 (P): CB 30.283 30.283 31.210 -0.927 RESID 85 (L): N 120.765 120.765 119.378 1.387 RESID 85 (L): HA 3.918 3.918 3.834 0.084 RESID 85 (L): C 177.888 177.888 178.470 -0.582 RESID 85 (L): CA 58.005 58.005 57.608 0.397 RESID 85 (L): CB 42.101 42.101 41.154 0.947 RESID 86 (A): N 123.670 123.670 121.904 1.766 RESID 86 (A): HA 2.743 2.743 3.801 -1.058 RESID 86 (A): C 179.728 179.728 179.386 0.342 RESID 86 (A): CA 54.774 54.774 55.390 -0.616 RESID 86 (A): CB 19.072 19.072 17.988 1.084 RESID 87 (D): N 117.639 117.639 118.241 -0.602 RESID 87 (D): HA 4.279 4.279 4.342 -0.063 RESID 87 (D): C 180.431 180.431 178.676 1.755 RESID 87 (D): CA 56.586 56.586 56.832 -0.246 RESID 87 (D): CB 39.823 39.823 40.783 -0.960 RESID 88 (G): N 108.238 108.238 107.294 0.944 RESID 88 (G): C 175.216 175.216 175.988 -0.772 RESID 88 (G): CA 46.250 46.250 46.309 -0.060 RESID 89 (N): N 115.573 115.573 117.790 -2.217 RESID 89 (N): HA 4.602 4.602 4.516 0.086 RESID 89 (N): C 175.372 175.372 175.587 -0.215 RESID 89 (N): CA 53.360 53.360 53.264 0.096 RESID 89 (N): CB 39.822 39.822 38.899 0.923 RESID 90 (G): N 109.618 109.618 107.384 2.234 RESID 90 (G): C 175.095 175.095 174.494 0.601 RESID 90 (G): CA 46.265 46.265 44.856 1.409 RESID 91 (W): N 117.678 117.678 121.278 -3.600 RESID 91 (W): HA 4.209 4.209 4.366 -0.157 RESID 91 (W): C 178.091 178.091 176.093 1.998 RESID 91 (W): CA 55.748 55.748 54.480 1.268 RESID 91 (W): CB 30.235 30.235 27.939 2.296 RESID 92 (E): N 120.230 120.230 125.654 -5.424 RESID 92 (E): HA 4.563 4.563 4.140 0.423 RESID 92 (E): C 176.086 176.086 174.886 1.200 RESID 92 (E): CA 54.856 54.856 55.742 -0.886 RESID 92 (E): CB 29.863 29.863 28.520 1.343 RESID 93 (Y): N 118.809 118.809 118.743 0.066 RESID 93 (Y): HA 4.594 4.594 4.693 -0.099 RESID 93 (Y): C 175.068 175.068 174.875 0.193 RESID 93 (Y): CA 53.914 53.914 56.117 -2.203 RESID 93 (Y): CB 38.532 38.532 40.724 -2.192 RESID 94 (E): N 124.019 124.019 122.711 1.308 RESID 94 (E): HA 4.679 4.679 4.577 0.102 RESID 94 (E): C 175.143 175.143 175.064 0.079 RESID 94 (E): CA 56.550 56.550 55.804 0.746 RESID 94 (E): CB 30.023 30.023 29.919 0.104 RESID 95 (V): N 128.400 128.400 125.348 3.052 RESID 95 (V): HA 5.525 5.525 4.428 1.097 RESID 95 (V): C 175.119 175.119 175.048 0.071 RESID 95 (V): CA 60.741 60.741 62.753 -2.012 RESID 95 (V): CB 32.775 32.775 32.563 0.212 RESID 96 (L): N 123.598 123.598 127.120 -3.522 RESID 96 (L): HA 4.937 4.937 4.892 0.045 RESID 96 (L): C 175.463 175.463 174.487 0.976 RESID 96 (L): CA 52.474 52.474 53.367 -0.893 RESID 96 (L): CB 44.256 44.256 45.931 -1.675 RESID 97 (L): N 121.684 121.684 127.655 -5.971 RESID 97 (L): HA 4.648 4.648 4.884 -0.236 RESID 97 (L): C 175.441 175.441 174.704 0.737 RESID 97 (L): CA 53.821 53.821 53.170 0.651 RESID 97 (L): CB 41.005 41.005 44.130 -3.126 RESID 98 (D): N 129.551 129.551 125.384 4.167 RESID 98 (D): HA 5.379 5.379 4.644 0.735 RESID 98 (D): C 179.146 179.146 175.882 3.264 RESID 98 (D): CA 52.501 52.501 53.811 -1.310 RESID 98 (D): CB 41.467 41.467 42.175 -0.708 RESID 99 (S): N 113.854 113.854 121.953 -8.099 RESID 99 (S): HA 4.478 4.478 4.615 -0.137 RESID 99 (S): C 174.906 174.906 175.215 -0.309 RESID 99 (S): CA 60.337 60.337 58.454 1.883 RESID 99 (S): CB 63.159 63.159 64.185 -1.026 RESID 100 (N): N 117.706 117.706 120.376 -2.670 RESID 100 (N): HA 5.128 5.128 4.741 0.387 RESID 100 (N): C 176.301 176.301 176.614 -0.313 RESID 100 (N): CA 52.293 52.293 54.041 -1.748 RESID 100 (N): CB 40.019 40.019 39.613 0.406 RESID 101 (G): N 109.370 109.370 108.067 1.303 RESID 101 (G): C 173.961 173.961 174.758 -0.797 RESID 101 (G): CA 46.247 46.247 46.056 0.191 RESID 102 (D): N 120.408 120.408 118.367 2.041 RESID 102 (D): HA 4.358 4.358 4.656 -0.298 RESID 102 (D): C 179.226 179.226 177.060 2.166 RESID 102 (D): CA 57.949 57.949 54.708 3.241 RESID 102 (D): CB 41.956 41.956 41.388 0.568 RESID 103 (F): N 128.310 128.310 122.764 5.546 RESID 103 (F): HA 4.740 4.740 4.186 0.554 RESID 103 (F): C 177.159 177.159 176.851 0.308 RESID 103 (F): CA 58.179 58.179 61.683 -3.504 RESID 103 (F): CB 38.377 38.377 39.428 -1.051 RESID 104 (K): N 124.680 124.680 118.318 6.362 RESID 104 (K): HA 3.236 3.236 3.739 -0.503 RESID 104 (K): C 178.501 178.501 178.453 0.048 RESID 104 (K): CA 59.627 59.627 59.716 -0.089 RESID 104 (K): CB 31.783 31.783 31.735 0.048 RESID 105 (R): N 117.225 117.225 120.834 -3.609 RESID 105 (R): HA 4.161 4.161 4.013 0.148 RESID 105 (R): C 180.709 180.709 178.370 2.339 RESID 105 (R): CA 59.540 59.540 58.917 0.623 RESID 105 (R): CB 30.477 30.477 29.990 0.487 RESID 106 (A): N 123.074 123.074 122.727 0.347 RESID 106 (A): HA 4.147 4.147 4.027 0.120 RESID 106 (A): C 178.968 178.968 179.381 -0.413 RESID 106 (A): CA 54.594 54.594 54.586 0.008 RESID 106 (A): CB 18.287 18.287 18.544 -0.257 RESID 107 (M): N 113.426 113.426 114.219 -0.793 RESID 107 (M): HA 4.282 4.282 4.322 -0.040 RESID 107 (M): C 174.904 174.904 175.622 -0.718 RESID 107 (M): CA 53.563 53.563 53.447 0.116 RESID 107 (M): CB 31.370 31.370 31.543 -0.173 RESID 108 (N): N 117.106 117.106 116.763 0.343 RESID 108 (N): HA 4.214 4.214 4.365 -0.151 RESID 108 (N): C 174.393 174.393 174.439 -0.046 RESID 108 (N): CA 53.938 53.938 53.556 0.382 RESID 108 (N): CB 37.254 37.254 36.960 0.294 RESID 109 (V): N 119.651 119.651 118.857 0.794 RESID 109 (V): HA 3.726 3.726 3.733 -0.007 RESID 109 (V): C 175.377 175.377 174.927 0.450 RESID 109 (V): CA 62.727 62.727 63.594 -0.867 RESID 109 (V): CB 31.792 31.792 30.467 1.325 RESID 110 (S): N 122.808 122.808 122.097 0.711 RESID 110 (S): HA 4.316 4.316 4.405 -0.089 RESID 110 (S): C 173.382 173.382 174.279 -0.897 RESID 110 (S): CA 57.741 57.741 59.544 -1.803 RESID 110 (S): CB 63.635 63.635 63.771 -0.136 RESID 111 (L): N 123.879 123.879 120.869 3.010 RESID 111 (L): HA 4.345 4.345 4.603 -0.258 RESID 111 (L): C 175.207 175.207 174.925 0.282 RESID 111 (L): CA 55.023 55.023 53.748 1.276 RESID 111 (L): CB 43.342 43.342 44.876 -1.534 RESID 112 (I): N 112.832 112.832 119.309 -6.477 RESID 112 (I): HA 4.614 4.614 4.692 -0.078 RESID 112 (I): C 173.913 173.913 174.562 -0.649 RESID 112 (I): CA 57.945 57.945 57.602 0.343 RESID 112 (I): CB 39.832 39.832 38.109 1.723 RESID 113 (P): HA 4.619 4.619 5.012 -0.393 RESID 113 (P): C 174.724 174.724 175.696 -0.972 RESID 113 (P): CA 62.974 62.974 61.872 1.102 RESID 113 (P): CB 35.464 35.464 32.715 2.749 RESID 114 (A): N 126.123 126.123 123.269 2.854 RESID 114 (A): HA 5.169 5.169 5.004 0.165 RESID 114 (A): C 175.133 175.133 176.484 -1.351 RESID 114 (A): CA 51.816 51.816 50.551 1.265 RESID 114 (A): CB 22.527 22.527 21.292 1.235 RESID 115 (V): N 121.347 121.347 123.382 -2.035 RESID 115 (V): HA 5.587 5.587 4.854 0.733 RESID 115 (V): C 173.506 173.506 174.329 -0.823 RESID 115 (V): CA 60.027 60.027 61.253 -1.226 RESID 115 (V): CB 35.572 35.572 33.761 1.811 RESID 116 (F): N 122.258 122.258 126.375 -4.117 RESID 116 (F): HA 5.625 5.625 5.450 0.175 RESID 116 (F): C 175.842 175.842 175.115 0.727 RESID 116 (F): CA 55.997 55.997 56.362 -0.365 RESID 116 (F): CB 43.024 43.024 41.995 1.029 RESID 117 (I): N 119.538 119.538 124.460 -4.922 RESID 117 (I): HA 5.131 5.131 4.674 0.457 RESID 117 (I): C 174.029 174.029 175.053 -1.024 RESID 117 (I): CA 60.766 60.766 60.904 -0.138 RESID 117 (I): CB 40.483 40.483 39.851 0.632 RESID 118 (V): N 128.664 128.664 127.629 1.035 RESID 118 (V): HA 5.015 5.015 5.035 -0.020 RESID 118 (V): C 175.865 175.865 175.820 0.045 RESID 118 (V): CA 59.452 59.452 60.826 -1.374 RESID 118 (V): CB 34.291 34.291 33.889 0.402 RESID 119 (D): N 125.150 125.150 127.635 -2.485 RESID 119 (D): HA 4.425 4.425 4.719 -0.294 RESID 119 (D): C 177.927 177.927 177.504 0.423 RESID 119 (D): CA 52.485 52.485 53.105 -0.620 RESID 119 (D): CB 41.767 41.767 42.211 -0.444 RESID 120 (G): N 105.476 105.476 107.265 -1.789 RESID 120 (G): C 173.647 173.647 175.409 -1.762 RESID 120 (G): CA 46.183 46.183 47.285 -1.102 RESID 121 (N): N 116.298 116.298 120.254 -3.956 RESID 121 (N): HA 4.928 4.928 4.564 0.364 RESID 121 (N): C 175.582 175.582 175.749 -0.167 RESID 121 (N): CA 52.432 52.432 53.045 -0.613 RESID 121 (N): CB 39.681 39.681 39.196 0.485 RESID 122 (G): N 108.324 108.324 106.527 1.797 RESID 122 (G): C 173.243 173.243 173.475 -0.232 RESID 122 (G): CA 45.825 45.825 45.863 -0.038 RESID 123 (K): N 120.318 120.318 118.342 1.976 RESID 123 (K): HA 4.581 4.581 4.805 -0.224 RESID 123 (K): C 176.490 176.490 175.384 1.106 RESID 123 (K): CA 54.680 54.680 53.079 1.601 RESID 123 (K): CB 33.007 33.007 35.818 -2.811 RESID 124 (I): N 124.145 124.145 123.758 0.387 RESID 124 (I): HA 4.430 4.430 4.448 -0.018 RESID 124 (I): C 177.303 177.303 176.617 0.686 RESID 124 (I): CA 62.482 62.482 62.769 -0.287 RESID 124 (I): CB 37.657 37.657 37.747 -0.090 RESID 125 (V): N 118.987 118.987 129.338 -10.351 RESID 125 (V): HA 4.653 4.653 4.177 0.476 RESID 125 (V): C 175.155 175.155 174.895 0.260 RESID 125 (V): CA 60.521 60.521 62.636 -2.115 RESID 125 (V): CB 32.977 32.977 33.684 -0.707 RESID 126 (Y): N 122.050 122.050 120.955 1.095 RESID 126 (Y): HA 4.816 4.816 4.689 0.127 RESID 126 (Y): C 172.978 172.978 172.915 0.063 RESID 126 (Y): CA 57.932 57.932 57.399 0.533 RESID 126 (Y): CB 42.882 42.882 41.179 1.703 RESID 127 (N): N 124.458 124.458 125.364 -0.906 RESID 127 (N): HA 5.155 5.155 4.879 0.276 RESID 127 (N): C 172.175 172.175 172.929 -0.754 RESID 127 (N): CA 51.828 51.828 51.962 -0.134 RESID 127 (N): CB 42.736 42.736 41.309 1.427 RESID 128 (H): N 119.649 119.649 123.428 -3.779 RESID 128 (H): HA 4.472 4.472 4.605 -0.133 RESID 128 (H): C 173.291 173.291 173.667 -0.376 RESID 128 (H): CA 55.948 55.948 55.494 0.454 RESID 128 (H): CB 32.510 32.510 32.482 0.028 RESID 129 (T): N 123.076 123.076 119.925 3.151 RESID 129 (T): HA 5.040 5.040 4.180 0.860 RESID 129 (T): C 174.065 174.065 174.200 -0.135 RESID 129 (T): CA 60.620 60.620 61.755 -1.135 RESID 129 (T): CB 70.615 70.615 68.627 1.988 RESID 130 (G): N 109.396 109.396 114.235 -4.839 RESID 130 (G): C 172.612 172.612 173.203 -0.591 RESID 130 (G): CA 43.483 43.483 44.886 -1.403 RESID 131 (Y): N 118.589 118.589 121.771 -3.182 RESID 131 (Y): HA 4.931 4.931 4.960 -0.029 RESID 131 (Y): C 173.857 173.857 174.191 -0.334 RESID 131 (Y): CA 58.772 58.772 55.932 2.840 RESID 131 (Y): CB 41.992 41.992 40.587 1.405 RESID 132 (T): N 123.208 123.208 113.679 9.529 RESID 132 (T): HA 4.103 4.103 4.246 -0.143 RESID 132 (T): C 171.416 171.416 173.959 -2.543 RESID 132 (T): CA 59.561 59.561 62.120 -2.559 RESID 132 (T): CB 70.663 70.663 70.330 0.333 RESID 133 (E): N 123.118 123.118 119.660 3.458 RESID 133 (E): HA 3.809 3.809 4.639 -0.830 RESID 133 (E): C 177.347 177.347 176.511 0.836 RESID 133 (E): CA 58.737 58.737 56.416 2.321 RESID 133 (E): CB 29.157 29.157 31.811 -2.654 RESID 134 (G): N 114.665 114.665 111.583 3.082 RESID 134 (G): C 177.490 177.490 174.587 2.903 RESID 134 (G): CA 45.465 45.465 45.679 -0.214 RESID 135 (G): N 110.541 110.541 107.252 3.289 RESID 135 (G): C 176.161 176.161 175.055 1.106 RESID 135 (G): CA 46.742 46.742 44.673 2.069 RESID 136 (E): N 123.528 123.528 121.724 1.804 RESID 136 (E): HA 4.413 4.413 3.901 0.512 RESID 136 (E): C 176.984 176.984 178.003 -1.019 RESID 136 (E): CA 58.956 58.956 58.563 0.393 RESID 136 (E): CB 27.378 27.378 28.778 -1.400 RESID 137 (A): N 124.957 124.957 122.622 2.335 RESID 137 (A): HA 4.289 4.289 4.064 0.225 RESID 137 (A): C 180.111 180.111 179.877 0.234 RESID 137 (A): CA 54.647 54.647 54.944 -0.297 RESID 137 (A): CB 18.355 18.355 17.997 0.358 RESID 138 (E): N 115.858 115.858 118.791 -2.933 RESID 138 (E): HA 3.891 3.891 3.878 0.013 RESID 138 (E): C 178.320 178.320 178.747 -0.427 RESID 138 (E): CA 58.320 58.320 58.660 -0.340 RESID 138 (E): CB 29.997 29.997 29.276 0.721 RESID 139 (L): N 115.828 115.828 120.779 -4.951 RESID 139 (L): HA 3.639 3.639 3.686 -0.047 RESID 139 (L): C 177.861 177.861 178.870 -1.009 RESID 139 (L): CA 56.736 56.736 58.065 -1.329 RESID 139 (L): CB 41.191 41.191 41.575 -0.384 RESID 140 (I): N 115.259 115.259 118.692 -3.433 RESID 140 (I): HA 3.446 3.446 3.207 0.239 RESID 140 (I): C 176.085 176.085 177.488 -1.403 RESID 140 (I): CA 58.843 58.843 63.022 -4.179 RESID 140 (I): CB 36.427 36.427 36.984 -0.557 RESID 141 (K): N 123.581 123.581 120.779 2.802 RESID 141 (K): HA 3.828 3.828 3.754 0.074 RESID 141 (K): C 178.695 178.695 178.858 -0.163 RESID 141 (K): CA 60.198 60.198 60.166 0.032 RESID 141 (K): CB 32.514 32.514 32.142 0.372 RESID 142 (K): N 117.930 117.930 118.631 -0.701 RESID 142 (K): HA 4.048 4.048 3.944 0.104 RESID 142 (K): C 178.607 178.607 178.978 -0.371 RESID 142 (K): CA 57.133 57.133 59.074 -1.941 RESID 142 (K): CB 30.271 30.271 32.307 -2.036 RESID 143 (V): N 118.802 118.802 120.357 -1.555 RESID 143 (V): HA 3.320 3.320 3.428 -0.108 RESID 143 (V): C 177.590 177.590 177.961 -0.371 RESID 143 (V): CA 67.448 67.448 66.493 0.955 RESID 143 (V): CB 31.302 31.302 31.060 0.242 RESID 144 (R): N 117.949 117.949 117.935 0.014 RESID 144 (R): HA 3.708 3.708 3.940 -0.232 RESID 144 (R): C 178.924 178.924 178.792 0.132 RESID 144 (R): CA 60.256 60.256 57.789 2.466 RESID 144 (R): CB 30.220 30.220 29.338 0.882 RESID 145 (E): N 118.177 118.177 119.419 -1.242 RESID 145 (E): HA 3.988 3.988 4.030 -0.042 RESID 145 (E): C 178.729 178.729 179.369 -0.640 RESID 145 (E): CA 58.947 58.947 58.918 0.029 RESID 145 (E): CB 29.598 29.598 29.070 0.528 RESID 146 (L): N 118.405 118.405 119.152 -0.747 RESID 146 (L): HA 4.201 4.201 4.019 0.182 RESID 146 (L): C 179.613 179.613 179.089 0.524 RESID 146 (L): CA 56.875 56.875 57.452 -0.577 RESID 146 (L): CB 42.336 42.336 41.781 0.555 RESID 147 (V): N 114.804 114.804 117.605 -2.801 RESID 147 (V): HA 4.144 4.144 3.633 0.511 RESID 147 (V): C 177.093 177.093 177.913 -0.820 RESID 147 (V): CA 63.374 63.374 65.827 -2.453 RESID 147 (V): CB 32.008 32.008 30.886 1.122 RESID 148 (K): N 121.535 121.535 119.474 2.061 RESID 148 (K): HA 4.152 4.152 3.980 0.172 RESID 148 (K): C 177.623 177.623 177.584 0.039 RESID 148 (K): CA 57.966 57.966 58.897 -0.931 RESID 148 (K): CB 32.445 32.445 31.779 0.666 RESID 149 (E): N 119.742 119.742 116.310 3.432 RESID 149 (E): HA 4.235 4.235 4.376 -0.141 RESID 149 (E): C 177.424 177.424 176.466 0.958 RESID 149 (E): CA 57.211 57.211 55.588 1.623 RESID 149 (E): CB 29.753 29.753 31.252 -1.499 RESID 150 (G): N 108.215 108.215 108.587 -0.372 RESID 150 (G): C 174.247 174.247 174.038 0.209 RESID 150 (G): CA 45.477 45.477 45.013 0.465 RESID 151 (H): N 117.714 117.714 119.300 -1.586 RESID 151 (H): C 174.561 174.561 174.993 -0.432 RESID 151 (H): CA 55.467 55.467 56.757 -1.290 RESID 151 (H): CB 28.982 28.982 30.118 -1.136 RESID 155 (H): HA 4.652 4.652 4.202 0.451 RESID 155 (H): C 173.557 173.557 174.432 -0.875 RESID 155 (H): CA 55.602 55.602 57.465 -1.863 RESID 155 (H): CB 29.486 29.486 27.288 2.198 N HA C CA CB H RESID 6 (Y): -0.902 -0.378 -0.574 -0.979 -1.091 ----- RESID 7 (A): 6.500 -0.142 0.628 0.460 -0.573 ----- RESID 8 (Q): ----- 0.729 1.400 -1.897 3.044 ----- RESID 9 (L): 1.273 -0.326 -0.207 1.671 -1.498 ----- RESID 10 (P): ----- 0.093 -0.943 -0.292 0.549 ----- RESID 11 (A): 1.008 -0.078 -2.080 0.085 1.073 ----- RESID 12 (V): 2.928 -0.092 -0.907 -0.459 -0.704 ----- RESID 13 (S): -0.072 0.387 -0.375 -0.350 0.749 ----- RESID 14 (L): -0.847 0.228 -0.428 0.461 -1.523 ----- RESID 15 (K): -0.384 0.008 0.491 1.014 1.059 ----- RESID 16 (N): -4.404 0.676 1.481 -1.144 0.186 ----- RESID 17 (I): -3.019 0.217 -0.704 0.183 1.116 ----- RESID 18 (E): -2.164 0.252 -0.294 -0.199 -0.136 ----- RESID 19 (G): -0.257 ----- 0.600 -0.057 ----- ----- RESID 20 (K): 1.652 -0.139 0.234 0.199 -1.160 ----- RESID 21 (T): -1.428 -0.146 -0.322 0.830 0.801 ----- RESID 22 (V): 5.154 -0.435 -0.542 1.538 1.039 ----- RESID 23 (Q): -1.812 0.071 1.266 -1.336 -0.661 ----- RESID 24 (T): -0.436 -0.475 -1.965 0.082 -0.238 ----- RESID 25 (N): -6.730 -0.110 -0.951 -1.425 -2.597 ----- RESID 26 (K): 1.757 0.137 -0.276 -1.069 -0.345 ----- RESID 27 (L): -2.012 0.057 -0.022 -0.823 -0.399 ----- RESID 28 (E): -5.367 -0.421 0.120 0.630 -0.368 ----- RESID 29 (N): -1.197 0.267 -0.184 -1.511 -1.783 ----- RESID 30 (A): 3.042 -0.323 0.908 0.341 -1.234 ----- RESID 31 (G): -0.694 ----- 0.855 0.346 ----- ----- RESID 32 (K): 0.754 0.045 -0.423 0.578 -2.211 ----- RESID 33 (P): ----- 0.108 -1.755 0.229 0.441 ----- RESID 34 (M): -0.907 -0.090 -0.668 -0.794 -0.195 ----- RESID 35 (I): 0.761 -0.365 -0.677 -0.240 -0.333 ----- RESID 36 (I): -1.524 0.406 -0.380 -0.900 0.857 ----- RESID 37 (S): -1.114 0.065 0.328 -0.766 1.142 ----- RESID 38 (F): 1.725 0.427 0.452 -0.149 1.667 ----- RESID 39 (F): -0.119 0.574 -2.038 0.282 2.937 ----- RESID 40 (A): -2.225 0.026 0.471 0.269 1.824 ----- RESID 41 (T): 0.294 -0.480 -0.214 1.816 1.931 ----- RESID 42 (N): -3.492 0.013 -0.753 -2.361 -2.217 ----- RESID 43 (C): -1.175 0.427 0.009 -2.149 1.602 ----- RESID 44 (K): 5.796 -0.120 -0.794 1.172 -1.849 ----- RESID 45 (P): ----- 0.012 1.519 1.891 1.001 ----- RESID 46 (C): -4.294 -0.243 0.880 2.822 1.071 ----- RESID 47 (L): -3.492 -0.285 3.437 3.341 0.722 ----- RESID 48 (R): -1.261 0.128 0.584 0.218 -0.076 ----- RESID 49 (E): -0.327 -0.974 -1.425 -0.348 -2.752 ----- RESID 50 (L): -3.461 -0.290 1.137 0.483 -0.137 ----- RESID 51 (K): 2.838 0.386 -1.384 -0.087 0.333 ----- RESID 52 (A): 1.731 0.008 2.149 0.068 -1.077 ----- RESID 53 (I): -2.868 0.010 -0.845 -0.205 0.819 ----- RESID 54 (Q): 2.713 -0.409 -1.407 0.435 -1.132 ----- RESID 55 (E): -3.724 -0.093 -1.051 -0.137 0.028 ----- RESID 56 (V): -4.900 0.260 -0.477 -1.111 1.755 ----- RESID 57 (Y): 1.068 -0.125 0.136 -1.691 0.356 ----- RESID 58 (A): -0.531 0.226 1.389 0.186 -0.502 ----- RESID 59 (D): -0.066 -0.015 0.638 0.151 -1.356 ----- RESID 60 (W): 2.263 -0.005 2.429 1.478 0.548 ----- RESID 61 (Q): 5.264 -0.315 0.674 3.013 2.128 ----- RESID 62 (D): 2.060 -0.096 0.403 0.482 -0.270 ----- RESID 63 (E): -0.408 -0.337 0.033 1.382 0.124 ----- RESID 64 (T): -12.646 0.590 -0.787 -3.056 4.461 ----- RESID 65 (G): 0.936 ----- -0.550 0.212 ----- ----- RESID 66 (V): -0.678 -0.199 -4.365 -1.680 -0.597 ----- RESID 67 (R): -5.862 0.299 -1.910 0.399 0.183 ----- RESID 68 (L): 5.945 0.162 -1.264 1.151 1.131 ----- RESID 69 (I): 8.022 -0.403 -1.669 0.815 0.530 ----- RESID 70 (A): 1.089 0.027 -0.518 -1.082 -0.707 ----- RESID 71 (V): -3.107 -0.814 0.093 2.271 -3.094 ----- RESID 72 (S): -0.605 -0.556 0.722 -0.871 -1.253 ----- RESID 73 (I): 5.338 0.432 1.304 -1.306 -0.737 ----- RESID 74 (D): 2.465 -0.442 -1.437 3.349 -0.244 ----- RESID 75 (E): 1.073 0.556 -0.460 -1.847 1.710 ----- RESID 76 (G): 0.962 ----- 1.590 -0.824 ----- ----- RESID 77 (Q): 5.313 0.172 0.027 -0.428 0.942 ----- RESID 78 (N): -2.690 -0.126 -0.072 -0.663 -0.310 ----- RESID 79 (A): -0.018 -0.454 0.807 1.109 0.098 ----- RESID 80 (Q): -4.293 0.098 -0.497 -0.880 -0.245 ----- RESID 81 (K): -1.604 -0.147 -0.141 -0.465 -0.064 ----- RESID 82 (V): -0.948 -0.458 -1.532 0.560 -0.259 ----- RESID 83 (K): 1.292 -0.182 -1.439 0.062 -0.240 ----- RESID 84 (P): ----- 0.097 1.530 0.212 -0.927 ----- RESID 85 (L): 1.387 0.084 -0.582 0.397 0.947 ----- RESID 86 (A): 1.766 -1.058 0.342 -0.616 1.084 ----- RESID 87 (D): -0.602 -0.063 1.755 -0.246 -0.960 ----- RESID 88 (G): 0.944 ----- -0.772 -0.060 ----- ----- RESID 89 (N): -2.217 0.086 -0.215 0.096 0.923 ----- RESID 90 (G): 2.234 ----- 0.601 1.409 ----- ----- RESID 91 (W): -3.600 -0.157 1.998 1.268 2.296 ----- RESID 92 (E): -5.424 0.423 1.200 -0.886 1.343 ----- RESID 93 (Y): 0.066 -0.099 0.193 -2.203 -2.192 ----- RESID 94 (E): 1.308 0.102 0.079 0.746 0.104 ----- RESID 95 (V): 3.052 1.097 0.071 -2.012 0.212 ----- RESID 96 (L): -3.522 0.045 0.976 -0.893 -1.675 ----- RESID 97 (L): -5.971 -0.236 0.737 0.651 -3.126 ----- RESID 98 (D): 4.167 0.735 3.264 -1.310 -0.708 ----- RESID 99 (S): -8.099 -0.137 -0.309 1.883 -1.026 ----- RESID 100 (N): -2.670 0.387 -0.313 -1.748 0.406 ----- RESID 101 (G): 1.303 ----- -0.797 0.191 ----- ----- RESID 102 (D): 2.041 -0.298 2.166 3.241 0.568 ----- RESID 103 (F): 5.546 0.554 0.308 -3.504 -1.051 ----- RESID 104 (K): 6.362 -0.503 0.048 -0.089 0.048 ----- RESID 105 (R): -3.609 0.148 2.339 0.623 0.487 ----- RESID 106 (A): 0.347 0.120 -0.413 0.008 -0.257 ----- RESID 107 (M): -0.793 -0.040 -0.718 0.116 -0.173 ----- RESID 108 (N): 0.343 -0.151 -0.046 0.382 0.294 ----- RESID 109 (V): 0.794 -0.007 0.450 -0.867 1.325 ----- RESID 110 (S): 0.711 -0.089 -0.897 -1.803 -0.136 ----- RESID 111 (L): 3.010 -0.258 0.282 1.276 -1.534 ----- RESID 112 (I): -6.477 -0.078 -0.649 0.343 1.723 ----- RESID 113 (P): ----- -0.393 -0.972 1.102 2.749 ----- RESID 114 (A): 2.854 0.165 -1.351 1.265 1.235 ----- RESID 115 (V): -2.035 0.733 -0.823 -1.226 1.811 ----- RESID 116 (F): -4.117 0.175 0.727 -0.365 1.029 ----- RESID 117 (I): -4.922 0.457 -1.024 -0.138 0.632 ----- RESID 118 (V): 1.035 -0.020 0.045 -1.374 0.402 ----- RESID 119 (D): -2.485 -0.294 0.423 -0.620 -0.444 ----- RESID 120 (G): -1.789 ----- -1.762 -1.102 ----- ----- RESID 121 (N): -3.956 0.364 -0.167 -0.613 0.485 ----- RESID 122 (G): 1.797 ----- -0.232 -0.038 ----- ----- RESID 123 (K): 1.976 -0.224 1.106 1.601 -2.811 ----- RESID 124 (I): 0.387 -0.018 0.686 -0.287 -0.090 ----- RESID 125 (V): -10.351 0.476 0.260 -2.115 -0.707 ----- RESID 126 (Y): 1.095 0.127 0.063 0.533 1.703 ----- RESID 127 (N): -0.906 0.276 -0.754 -0.134 1.427 ----- RESID 128 (H): -3.779 -0.133 -0.376 0.454 0.028 ----- RESID 129 (T): 3.151 0.860 -0.135 -1.135 1.988 ----- RESID 130 (G): -4.839 ----- -0.591 -1.403 ----- ----- RESID 131 (Y): -3.182 -0.029 -0.334 2.840 1.405 ----- RESID 132 (T): 9.529 -0.143 -2.543 -2.559 0.333 ----- RESID 133 (E): 3.458 -0.830 0.836 2.321 -2.654 ----- RESID 134 (G): 3.082 ----- 2.903 -0.214 ----- ----- RESID 135 (G): 3.289 ----- 1.106 2.069 ----- ----- RESID 136 (E): 1.804 0.512 -1.019 0.393 -1.400 ----- RESID 137 (A): 2.335 0.225 0.234 -0.297 0.358 ----- RESID 138 (E): -2.933 0.013 -0.427 -0.340 0.721 ----- RESID 139 (L): -4.951 -0.047 -1.009 -1.329 -0.384 ----- RESID 140 (I): -3.433 0.239 -1.403 -4.179 -0.557 ----- RESID 141 (K): 2.802 0.074 -0.163 0.032 0.372 ----- RESID 142 (K): -0.701 0.104 -0.371 -1.941 -2.036 ----- RESID 143 (V): -1.555 -0.108 -0.371 0.955 0.242 ----- RESID 144 (R): 0.014 -0.232 0.132 2.466 0.882 ----- RESID 145 (E): -1.242 -0.042 -0.640 0.029 0.528 ----- RESID 146 (L): -0.747 0.182 0.524 -0.577 0.555 ----- RESID 147 (V): -2.801 0.511 -0.820 -2.453 1.122 ----- RESID 148 (K): 2.061 0.172 0.039 -0.931 0.666 ----- RESID 149 (E): 3.432 -0.141 0.958 1.623 -1.499 ----- RESID 150 (G): -0.372 ----- 0.209 0.465 ----- ----- RESID 151 (H): -1.586 ----- -0.432 -1.290 -1.136 ----- RESID 155 (H): ----- 0.451 -0.875 -1.863 2.198 ----- DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 141 Average Difference: 0.336 +/- 3.431 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 147 Average Difference: -0.038 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 148 Average Difference: 0.046 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 148 Average Difference: 0.074 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 135 Average Difference: -0.082 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 116.476 -1.535 RESID 5 (T): HA 4.198 4.198 4.732 -0.534 RESID 5 (T): C 174.003 174.003 172.983 1.020 RESID 5 (T): CA 61.656 61.656 61.524 0.132 RESID 5 (T): CB 69.504 69.504 69.734 -0.230 RESID 6 (Y): N 122.062 122.062 123.040 -0.978 RESID 6 (Y): HA 4.728 4.728 4.808 -0.079 RESID 6 (Y): C 175.518 175.518 175.817 -0.299 RESID 6 (Y): CA 57.113 57.113 58.862 -1.749 RESID 6 (Y): CB 39.272 39.272 39.349 -0.077 RESID 7 (A): N 124.450 124.450 117.149 7.301 RESID 7 (A): HA 4.423 4.423 4.643 -0.220 RESID 7 (A): C 176.982 176.982 176.541 0.441 RESID 7 (A): CA 52.262 52.262 51.816 0.447 RESID 7 (A): CB 19.732 19.732 20.012 -0.280 RESID 8 (Q): HA 4.696 4.696 3.968 0.728 RESID 8 (Q): C 175.508 175.508 174.634 0.874 RESID 8 (Q): CA 54.588 54.588 56.827 -2.239 RESID 8 (Q): CB 29.593 29.593 27.163 2.430 RESID 9 (L): N 122.487 122.487 119.467 3.020 RESID 9 (L): HA 4.474 4.474 4.709 -0.235 RESID 9 (L): C 174.640 174.640 175.348 -0.708 RESID 9 (L): CA 53.028 53.028 52.064 0.964 RESID 9 (L): CB 42.414 42.414 42.211 0.203 RESID 10 (P): HA 4.472 4.472 4.361 0.111 RESID 10 (P): C 174.783 174.783 175.708 -0.925 RESID 10 (P): CA 62.210 62.210 62.725 -0.515 RESID 10 (P): CB 32.821 32.821 32.315 0.506 RESID 11 (A): N 124.416 124.416 123.965 0.451 RESID 11 (A): HA 4.224 4.224 4.316 -0.092 RESID 11 (A): C 174.909 174.909 176.974 -2.065 RESID 11 (A): CA 52.203 52.203 52.069 0.134 RESID 11 (A): CB 18.839 18.839 17.935 0.904 RESID 12 (V): N 125.077 125.077 123.940 1.137 RESID 12 (V): HA 4.223 4.223 4.317 -0.094 RESID 12 (V): C 174.158 174.158 174.983 -0.825 RESID 12 (V): CA 60.890 60.890 60.757 0.133 RESID 12 (V): CB 35.093 35.093 35.883 -0.790 RESID 13 (S): N 121.215 121.215 121.308 -0.093 RESID 13 (S): HA 5.237 5.237 5.265 -0.028 RESID 13 (S): C 173.359 173.359 173.932 -0.573 RESID 13 (S): CA 57.182 57.182 56.866 0.316 RESID 13 (S): CB 63.568 63.568 63.348 0.220 RESID 14 (L): N 125.354 125.354 126.362 -1.008 RESID 14 (L): HA 4.894 4.894 4.720 0.174 RESID 14 (L): C 175.011 175.011 175.473 -0.462 RESID 14 (L): CA 53.484 53.484 53.964 -0.480 RESID 14 (L): CB 44.239 44.239 45.960 -1.721 RESID 15 (K): N 118.560 118.560 120.194 -1.634 RESID 15 (K): HA 5.383 5.383 5.055 0.328 RESID 15 (K): C 176.965 176.965 175.913 1.052 RESID 15 (K): CA 54.561 54.561 53.884 0.677 RESID 15 (K): CB 35.204 35.204 34.671 0.533 RESID 16 (N): N 116.960 116.960 124.542 -7.582 RESID 16 (N): HA 5.680 5.680 4.887 0.793 RESID 16 (N): C 179.104 179.104 177.139 1.965 RESID 16 (N): CA 50.405 50.405 51.542 -1.137 RESID 16 (N): CB 40.083 40.083 39.695 0.388 RESID 17 (I): N 111.601 111.601 113.314 -1.713 RESID 17 (I): HA 4.190 4.190 4.144 0.046 RESID 17 (I): C 176.273 176.273 176.448 -0.175 RESID 17 (I): CA 64.251 64.251 63.791 0.460 RESID 17 (I): CB 38.499 38.499 37.567 0.932 RESID 18 (E): N 118.992 118.992 120.090 -1.098 RESID 18 (E): HA 4.503 4.503 4.285 0.218 RESID 18 (E): C 176.758 176.758 177.108 -0.350 RESID 18 (E): CA 55.977 55.977 56.131 -0.154 RESID 18 (E): CB 29.435 29.435 29.518 -0.083 RESID 19 (G): N 107.086 107.086 107.915 -0.829 RESID 19 (G): C 174.212 174.212 173.600 0.612 RESID 19 (G): CA 45.220 45.220 45.190 0.030 RESID 20 (K): N 122.194 122.194 120.888 1.306 RESID 20 (K): HA 4.441 4.441 4.553 -0.112 RESID 20 (K): C 176.018 176.018 175.757 0.261 RESID 20 (K): CA 54.990 54.990 54.668 0.322 RESID 20 (K): CB 33.152 33.152 34.313 -1.161 RESID 21 (T): N 119.472 119.472 122.631 -3.159 RESID 21 (T): HA 4.480 4.480 4.695 -0.215 RESID 21 (T): C 173.994 173.994 174.344 -0.350 RESID 21 (T): CA 63.904 63.904 63.535 0.369 RESID 21 (T): CB 69.032 69.032 69.013 0.019 RESID 22 (V): N 129.625 129.625 124.055 5.570 RESID 22 (V): HA 4.157 4.157 4.621 -0.464 RESID 22 (V): C 173.673 173.673 174.176 -0.503 RESID 22 (V): CA 61.070 61.070 58.978 2.092 RESID 22 (V): CB 35.139 35.139 34.208 0.931 RESID 23 (Q): N 123.684 123.684 120.093 3.591 RESID 23 (Q): HA 5.055 5.055 5.137 -0.082 RESID 23 (Q): C 179.045 179.045 177.245 1.800 RESID 23 (Q): CA 53.588 53.588 54.437 -0.849 RESID 23 (Q): CB 29.296 29.296 31.218 -1.922 RESID 24 (T): N 117.201 117.201 117.059 0.142 RESID 24 (T): HA 3.470 3.470 3.935 -0.465 RESID 24 (T): C 174.482 174.482 176.332 -1.850 RESID 24 (T): CA 65.770 65.770 65.578 0.192 RESID 24 (T): CB 68.375 68.375 68.648 -0.273 RESID 25 (N): N 113.441 113.441 120.370 -6.929 RESID 25 (N): HA 4.501 4.501 4.571 -0.070 RESID 25 (N): C 174.968 174.968 175.708 -0.740 RESID 25 (N): CA 54.142 54.142 55.623 -1.481 RESID 25 (N): CB 35.940 35.940 38.513 -2.572 RESID 26 (K): N 118.724 118.724 115.632 3.092 RESID 26 (K): HA 4.321 4.321 4.099 0.222 RESID 26 (K): C 176.470 176.470 175.945 0.525 RESID 26 (K): CA 54.116 54.116 55.276 -1.160 RESID 26 (K): CB 31.801 31.801 31.569 0.232 RESID 27 (L): N 122.384 122.384 123.755 -1.371 RESID 27 (L): HA 4.315 4.315 4.444 -0.129 RESID 27 (L): C 175.735 175.735 175.269 0.466 RESID 27 (L): CA 55.190 55.190 54.787 0.403 RESID 27 (L): CB 42.438 42.438 43.182 -0.744 RESID 28 (E): N 118.714 118.714 123.239 -4.525 RESID 28 (E): HA 4.654 4.654 4.615 0.039 RESID 28 (E): C 175.004 175.004 174.980 0.024 RESID 28 (E): CA 55.033 55.033 54.890 0.143 RESID 28 (E): CB 32.471 32.471 32.051 0.420 RESID 29 (N): N 118.958 118.958 120.275 -1.317 RESID 29 (N): HA 5.039 5.039 4.654 0.385 RESID 29 (N): C 175.106 175.106 174.767 0.339 RESID 29 (N): CA 52.172 52.172 54.662 -2.490 RESID 29 (N): CB 39.065 39.065 39.466 -0.401 RESID 30 (A): N 122.943 122.943 119.870 3.073 RESID 30 (A): HA 4.118 4.118 4.325 -0.207 RESID 30 (A): C 177.089 177.089 176.105 0.984 RESID 30 (A): CA 53.000 53.000 52.235 0.765 RESID 30 (A): CB 17.193 17.193 18.926 -1.733 RESID 31 (G): N 104.221 104.221 106.831 -2.610 RESID 31 (G): C 174.353 174.353 173.470 0.883 RESID 31 (G): CA 45.678 45.678 45.788 -0.110 RESID 32 (K): N 121.270 121.270 120.295 0.975 RESID 32 (K): HA 4.887 4.887 4.817 0.070 RESID 32 (K): C 174.197 174.197 174.396 -0.199 RESID 32 (K): CA 53.231 53.231 52.525 0.706 RESID 32 (K): CB 30.987 30.987 33.996 -3.009 RESID 33 (P): HA 4.676 4.676 4.490 0.186 RESID 33 (P): C 174.627 174.627 176.113 -1.486 RESID 33 (P): CA 63.060 63.060 62.731 0.329 RESID 33 (P): CB 32.887 32.887 32.639 0.248 RESID 34 (M): N 116.539 116.539 116.750 -0.211 RESID 34 (M): HA 5.257 5.257 5.512 -0.255 RESID 34 (M): C 174.180 174.180 174.941 -0.761 RESID 34 (M): CA 54.260 54.260 54.941 -0.681 RESID 34 (M): CB 38.346 38.346 38.505 -0.159 RESID 35 (I): N 121.194 121.194 119.449 1.745 RESID 35 (I): HA 4.940 4.940 5.351 -0.411 RESID 35 (I): C 174.248 174.248 174.756 -0.508 RESID 35 (I): CA 59.828 59.828 60.386 -0.558 RESID 35 (I): CB 41.280 41.280 41.737 -0.457 RESID 36 (I): N 127.373 127.373 128.461 -1.088 RESID 36 (I): HA 5.200 5.200 4.823 0.377 RESID 36 (I): C 175.165 175.165 175.549 -0.384 RESID 36 (I): CA 59.667 59.667 60.422 -0.755 RESID 36 (I): CB 40.323 40.323 40.158 0.165 RESID 37 (S): N 121.610 121.610 122.163 -0.553 RESID 37 (S): HA 5.641 5.641 5.614 0.027 RESID 37 (S): C 174.154 174.154 173.838 0.316 RESID 37 (S): CA 56.105 56.105 56.801 -0.696 RESID 37 (S): CB 65.770 65.770 64.858 0.912 RESID 38 (F): N 127.399 127.399 125.529 1.870 RESID 38 (F): HA 5.611 5.611 5.577 0.034 RESID 38 (F): C 176.193 176.193 176.015 0.178 RESID 38 (F): CA 57.822 57.822 57.608 0.214 RESID 38 (F): CB 41.772 41.772 40.362 1.410 RESID 39 (F): N 121.140 121.140 121.900 -0.760 RESID 39 (F): HA 5.665 5.665 5.090 0.575 RESID 39 (F): C 170.599 170.599 173.600 -3.001 RESID 39 (F): CA 55.882 55.882 55.503 0.379 RESID 39 (F): CB 44.802 44.802 40.539 4.263 RESID 40 (A): N 118.751 118.751 122.438 -3.687 RESID 40 (A): HA 4.700 4.700 4.502 0.198 RESID 40 (A): C 178.955 178.955 179.489 -0.534 RESID 40 (A): CA 50.903 50.903 51.762 -0.859 RESID 40 (A): CB 23.212 23.212 20.292 2.920 RESID 41 (T): N 114.549 114.549 112.914 1.635 RESID 41 (T): HA 3.962 3.962 4.058 -0.096 RESID 41 (T): C 174.103 174.103 174.125 -0.022 RESID 41 (T): CA 65.436 65.436 65.259 0.177 RESID 41 (T): CB 69.548 69.548 69.428 0.120 RESID 42 (N): N 114.680 114.680 117.498 -2.818 RESID 42 (N): HA 4.836 4.836 4.915 -0.079 RESID 42 (N): C 174.368 174.368 173.717 0.651 RESID 42 (N): CA 51.669 51.669 53.128 -1.459 RESID 42 (N): CB 37.433 37.433 38.714 -1.280 RESID 43 (C): N 120.986 120.986 123.805 -2.819 RESID 43 (C): HA 4.911 4.911 4.725 0.186 RESID 43 (C): C 174.842 174.842 173.403 1.439 RESID 43 (C): CA 57.422 57.422 58.646 -1.224 RESID 43 (C): CB 27.235 27.235 29.997 -2.762 RESID 44 (K): N 128.940 128.940 122.638 6.302 RESID 44 (K): HA 4.157 4.157 4.635 -0.478 RESID 44 (K): C 176.206 176.206 175.662 0.544 RESID 44 (K): CA 62.084 62.084 57.285 4.799 RESID 44 (K): CB 29.683 29.683 32.012 -2.329 RESID 45 (P): HA 4.393 4.393 4.426 -0.033 RESID 45 (P): C 178.595 178.595 177.327 1.268 RESID 45 (P): CA 66.743 66.743 64.947 1.796 RESID 45 (P): CB 31.915 31.915 31.381 0.534 RESID 46 (C): N 110.156 110.156 115.350 -5.194 RESID 46 (C): HA 4.141 4.141 4.322 -0.181 RESID 46 (C): C 176.624 176.624 175.242 1.382 RESID 46 (C): CA 62.413 62.413 59.721 2.692 RESID 46 (C): CB 28.616 28.616 27.198 1.418 RESID 47 (L): N 119.607 119.607 122.914 -3.307 RESID 47 (L): HA 4.037 4.037 4.447 -0.410 RESID 47 (L): C 179.949 179.949 176.887 3.062 RESID 47 (L): CA 57.560 57.560 54.410 3.150 RESID 47 (L): CB 40.141 40.141 39.607 0.534 RESID 48 (R): N 120.141 120.141 122.038 -1.897 RESID 48 (R): HA 4.060 4.060 4.038 0.022 RESID 48 (R): C 178.718 178.718 178.305 0.413 RESID 48 (R): CA 59.030 59.030 59.329 -0.299 RESID 48 (R): CB 29.563 29.563 29.883 -0.320 RESID 49 (E): N 120.590 120.590 119.911 0.679 RESID 49 (E): HA 3.322 3.322 4.244 -0.922 RESID 49 (E): C 177.497 177.497 178.503 -1.006 RESID 49 (E): CA 59.449 59.449 59.003 0.446 RESID 49 (E): CB 26.739 26.739 28.345 -1.606 RESID 50 (L): N 116.601 116.601 122.380 -5.779 RESID 50 (L): HA 3.590 3.590 3.882 -0.292 RESID 50 (L): C 179.717 179.717 178.656 1.061 RESID 50 (L): CA 57.860 57.860 57.349 0.511 RESID 50 (L): CB 41.009 41.009 41.489 -0.480 RESID 51 (K): N 122.801 122.801 119.200 3.601 RESID 51 (K): HA 4.392 4.392 3.994 0.398 RESID 51 (K): C 177.296 177.296 178.739 -1.443 RESID 51 (K): CA 58.552 58.552 59.540 -0.988 RESID 51 (K): CB 32.238 32.238 32.480 -0.242 RESID 52 (A): N 123.142 123.142 121.894 1.248 RESID 52 (A): HA 4.076 4.076 4.114 -0.038 RESID 52 (A): C 181.819 181.819 179.899 1.920 RESID 52 (A): CA 55.114 55.114 54.924 0.190 RESID 52 (A): CB 17.495 17.495 18.432 -0.937 RESID 53 (I): N 115.928 115.928 118.367 -2.439 RESID 53 (I): HA 3.003 3.003 3.059 -0.056 RESID 53 (I): C 176.831 176.831 177.729 -0.898 RESID 53 (I): CA 64.313 64.313 64.334 -0.021 RESID 53 (I): CB 38.145 38.145 37.175 0.970 RESID 54 (Q): N 122.246 122.246 118.930 3.316 RESID 54 (Q): HA 3.582 3.582 4.126 -0.544 RESID 54 (Q): C 178.015 178.015 178.472 -0.457 RESID 54 (Q): CA 59.441 59.441 58.869 0.572 RESID 54 (Q): CB 27.434 27.434 28.624 -1.190 RESID 55 (E): N 114.946 114.946 117.743 -2.797 RESID 55 (E): HA 4.064 4.064 4.256 -0.192 RESID 55 (E): C 177.541 177.541 178.423 -0.882 RESID 55 (E): CA 58.736 58.736 58.615 0.121 RESID 55 (E): CB 29.914 29.914 30.334 -0.420 RESID 56 (V): N 107.956 107.956 113.369 -5.413 RESID 56 (V): HA 4.623 4.623 4.383 0.240 RESID 56 (V): C 175.949 175.949 175.854 0.095 RESID 56 (V): CA 60.472 60.472 60.835 -0.363 RESID 56 (V): CB 33.482 33.482 31.105 2.377 RESID 57 (Y): N 124.202 124.202 124.210 -0.008 RESID 57 (Y): HA 3.647 3.647 3.860 -0.213 RESID 57 (Y): C 176.660 176.660 176.291 0.369 RESID 57 (Y): CA 60.783 60.783 62.588 -1.805 RESID 57 (Y): CB 38.649 38.649 38.260 0.389 RESID 58 (A): N 119.802 119.802 120.659 -0.857 RESID 58 (A): HA 4.088 4.088 3.872 0.216 RESID 58 (A): C 180.596 180.596 179.404 1.192 RESID 58 (A): CA 55.189 55.189 55.130 0.059 RESID 58 (A): CB 17.417 17.417 18.011 -0.594 RESID 59 (D): N 118.866 118.866 119.449 -0.583 RESID 59 (D): HA 4.505 4.505 4.484 0.021 RESID 59 (D): C 179.159 179.159 178.410 0.749 RESID 59 (D): CA 57.203 57.203 58.071 -0.868 RESID 59 (D): CB 39.640 39.640 40.766 -1.126 RESID 60 (W): N 121.893 121.893 119.062 2.831 RESID 60 (W): HA 4.473 4.473 4.482 -0.009 RESID 60 (W): C 181.140 181.140 178.765 2.375 RESID 60 (W): CA 59.403 59.403 58.543 0.860 RESID 60 (W): CB 29.213 29.213 28.809 0.404 RESID 61 (Q): N 121.783 121.783 116.859 4.924 RESID 61 (Q): HA 3.835 3.835 4.120 -0.285 RESID 61 (Q): C 179.025 179.025 178.047 0.978 RESID 61 (Q): CA 60.916 60.916 56.830 4.086 RESID 61 (Q): CB 29.891 29.891 27.987 1.904 RESID 62 (D): N 121.548 121.548 121.319 0.229 RESID 62 (D): HA 4.355 4.355 4.421 -0.066 RESID 62 (D): C 177.472 177.472 177.178 0.294 RESID 62 (D): CA 57.449 57.449 57.270 0.179 RESID 62 (D): CB 41.009 41.009 41.108 -0.099 RESID 63 (E): N 115.417 115.417 115.399 0.018 RESID 63 (E): HA 4.121 4.121 4.327 -0.206 RESID 63 (E): C 178.265 178.265 178.000 0.265 RESID 63 (E): CA 58.988 58.988 56.914 2.074 RESID 63 (E): CB 30.924 30.924 30.764 0.160 RESID 64 (T): N 103.005 103.005 115.563 -12.558 RESID 64 (T): HA 4.579 4.579 4.082 0.497 RESID 64 (T): C 175.048 175.048 175.516 -0.468 RESID 64 (T): CA 62.248 62.248 63.972 -1.724 RESID 64 (T): CB 73.620 73.620 69.074 4.546 RESID 65 (G): N 110.471 110.471 108.333 2.138 RESID 65 (G): C 173.734 173.734 174.381 -0.647 RESID 65 (G): CA 45.675 45.675 44.977 0.698 RESID 66 (V): N 119.619 119.619 119.906 -0.287 RESID 66 (V): HA 4.160 4.160 4.036 0.124 RESID 66 (V): C 170.844 170.844 176.143 -5.299 RESID 66 (V): CA 60.981 60.981 64.025 -3.045 RESID 66 (V): CB 31.653 31.653 32.058 -0.405 RESID 67 (R): N 120.403 120.403 128.129 -7.726 RESID 67 (R): HA 5.238 5.238 4.900 0.338 RESID 67 (R): C 173.220 173.220 175.125 -1.905 RESID 67 (R): CA 53.925 53.925 53.273 0.652 RESID 67 (R): CB 33.804 33.804 32.057 1.747 RESID 68 (L): N 126.577 126.577 124.835 1.742 RESID 68 (L): HA 5.459 5.459 5.414 0.045 RESID 68 (L): C 174.636 174.636 176.201 -1.565 RESID 68 (L): CA 54.601 54.601 53.702 0.899 RESID 68 (L): CB 45.216 45.216 43.601 1.615 RESID 69 (I): N 129.905 129.905 121.430 8.475 RESID 69 (I): HA 4.640 4.640 4.817 -0.177 RESID 69 (I): C 173.065 173.065 174.124 -1.059 RESID 69 (I): CA 60.414 60.414 59.895 0.519 RESID 69 (I): CB 40.067 40.067 40.661 -0.594 RESID 70 (A): N 133.029 133.029 131.253 1.776 RESID 70 (A): HA 5.036 5.036 5.055 -0.019 RESID 70 (A): C 175.375 175.375 175.266 0.109 RESID 70 (A): CA 49.500 49.500 50.145 -0.645 RESID 70 (A): CB 19.405 19.405 20.339 -0.934 RESID 71 (V): N 123.813 123.813 125.044 -1.231 RESID 71 (V): HA 4.482 4.482 5.307 -0.825 RESID 71 (V): C 174.367 174.367 173.860 0.507 RESID 71 (V): CA 60.779 60.779 58.868 1.911 RESID 71 (V): CB 32.666 32.666 34.860 -2.194 RESID 72 (S): N 122.517 122.517 122.319 0.198 RESID 72 (S): HA 3.865 3.865 4.583 -0.718 RESID 72 (S): C 176.426 176.426 176.062 0.364 RESID 72 (S): CA 56.172 56.172 55.301 0.871 RESID 72 (S): CB 62.901 62.901 64.778 -1.877 RESID 73 (I): N 119.576 119.576 119.550 0.026 RESID 73 (I): HA 4.868 4.868 4.136 0.732 RESID 73 (I): C 176.271 176.271 175.537 0.734 RESID 73 (I): CA 60.100 60.100 62.566 -2.466 RESID 73 (I): CB 37.197 37.197 37.855 -0.658 RESID 74 (D): N 123.410 123.410 120.670 2.740 RESID 74 (D): HA 4.199 4.199 4.691 -0.492 RESID 74 (D): C 174.491 174.491 175.574 -1.083 RESID 74 (D): CA 55.760 55.760 54.433 1.327 RESID 74 (D): CB 41.437 41.437 43.054 -1.617 RESID 75 (E): N 120.980 120.980 117.825 3.155 RESID 75 (E): HA 4.682 4.682 4.661 0.021 RESID 75 (E): C 177.980 177.980 176.738 1.242 RESID 75 (E): CA 55.019 55.019 57.226 -2.207 RESID 75 (E): CB 32.472 32.472 30.494 1.978 RESID 76 (G): N 109.958 109.958 107.077 2.881 RESID 76 (G): C 177.210 177.210 175.093 2.117 RESID 76 (G): CA 46.652 46.652 44.718 1.934 RESID 77 (Q): N 125.703 125.703 121.845 3.858 RESID 77 (Q): HA 4.196 4.196 3.959 0.237 RESID 77 (Q): C 178.298 178.298 178.448 -0.150 RESID 77 (Q): CA 57.869 57.869 59.680 -1.811 RESID 77 (Q): CB 28.126 28.126 28.398 -0.273 RESID 78 (N): N 117.664 117.664 117.619 0.045 RESID 78 (N): HA 4.453 4.453 4.522 -0.069 RESID 78 (N): C 177.115 177.115 176.771 0.344 RESID 78 (N): CA 55.350 55.350 55.250 0.100 RESID 78 (N): CB 37.864 37.864 37.369 0.495 RESID 79 (A): N 121.741 121.741 121.533 0.208 RESID 79 (A): HA 3.891 3.891 4.198 -0.307 RESID 79 (A): C 179.621 179.621 179.654 -0.033 RESID 79 (A): CA 54.769 54.769 53.947 0.822 RESID 79 (A): CB 18.206 18.206 18.041 0.165 RESID 80 (Q): N 114.342 114.342 118.218 -3.876 RESID 80 (Q): HA 4.210 4.210 4.046 0.164 RESID 80 (Q): C 176.696 176.696 177.543 -0.847 RESID 80 (Q): CA 57.253 57.253 58.368 -1.115 RESID 80 (Q): CB 28.322 28.322 28.339 -0.017 RESID 81 (K): N 116.226 116.226 117.667 -1.441 RESID 81 (K): HA 4.180 4.180 4.275 -0.095 RESID 81 (K): C 177.722 177.722 177.977 -0.255 RESID 81 (K): CA 56.848 56.848 58.004 -1.156 RESID 81 (K): CB 33.048 33.048 32.678 0.370 RESID 82 (V): N 120.163 120.163 120.740 -0.577 RESID 82 (V): HA 3.397 3.397 3.912 -0.515 RESID 82 (V): C 176.247 176.247 178.226 -1.979 RESID 82 (V): CA 67.258 67.258 66.960 0.298 RESID 82 (V): CB 31.085 31.085 31.943 -0.858 RESID 83 (K): N 120.728 120.728 119.082 1.646 RESID 83 (K): HA 4.158 4.158 4.340 -0.182 RESID 83 (K): C 174.594 174.594 175.693 -1.099 RESID 83 (K): CA 61.809 61.809 61.516 0.293 RESID 83 (K): CB 30.317 30.317 30.337 -0.020 RESID 84 (P): HA 4.350 4.350 4.245 0.105 RESID 84 (P): C 179.998 179.998 178.519 1.479 RESID 84 (P): CA 65.813 65.813 65.599 0.214 RESID 84 (P): CB 30.283 30.283 31.382 -1.099 RESID 85 (L): N 120.765 120.765 118.776 1.989 RESID 85 (L): HA 3.918 3.918 3.765 0.153 RESID 85 (L): C 177.888 177.888 178.264 -0.376 RESID 85 (L): CA 58.005 58.005 57.528 0.477 RESID 85 (L): CB 42.101 42.101 40.779 1.322 RESID 86 (A): N 123.670 123.670 122.020 1.650 RESID 86 (A): HA 2.743 2.743 3.434 -0.691 RESID 86 (A): C 179.728 179.728 179.354 0.374 RESID 86 (A): CA 54.774 54.774 55.333 -0.559 RESID 86 (A): CB 19.072 19.072 17.867 1.205 RESID 87 (D): N 117.639 117.639 118.282 -0.643 RESID 87 (D): HA 4.279 4.279 4.321 -0.042 RESID 87 (D): C 180.431 180.431 178.985 1.446 RESID 87 (D): CA 56.586 56.586 57.047 -0.461 RESID 87 (D): CB 39.823 39.823 40.662 -0.839 RESID 88 (G): N 108.238 108.238 108.032 0.206 RESID 88 (G): C 175.216 175.216 175.829 -0.613 RESID 88 (G): CA 46.250 46.250 46.531 -0.281 RESID 89 (N): N 115.573 115.573 119.235 -3.662 RESID 89 (N): HA 4.602 4.602 4.493 0.109 RESID 89 (N): C 175.372 175.372 175.836 -0.464 RESID 89 (N): CA 53.360 53.360 53.100 0.260 RESID 89 (N): CB 39.822 39.822 38.632 1.190 RESID 90 (G): N 109.618 109.618 106.400 3.218 RESID 90 (G): C 175.095 175.095 174.026 1.069 RESID 90 (G): CA 46.265 46.265 44.657 1.608 RESID 91 (W): N 117.678 117.678 121.508 -3.830 RESID 91 (W): HA 4.209 4.209 4.296 -0.087 RESID 91 (W): C 178.091 178.091 175.289 2.802 RESID 91 (W): CA 55.748 55.748 54.309 1.440 RESID 91 (W): CB 30.235 30.235 28.412 1.823 RESID 92 (E): N 120.230 120.230 123.602 -3.372 RESID 92 (E): HA 4.563 4.563 4.189 0.374 RESID 92 (E): C 176.086 176.086 175.056 1.030 RESID 92 (E): CA 54.856 54.856 54.619 0.237 RESID 92 (E): CB 29.863 29.863 29.758 0.105 RESID 93 (Y): N 118.809 118.809 116.450 2.359 RESID 93 (Y): HA 4.594 4.594 4.557 0.037 RESID 93 (Y): C 175.068 175.068 175.756 -0.688 RESID 93 (Y): CA 53.914 53.914 55.942 -2.028 RESID 93 (Y): CB 38.532 38.532 40.237 -1.705 RESID 94 (E): N 124.019 124.019 120.690 3.329 RESID 94 (E): HA 4.679 4.679 4.598 0.081 RESID 94 (E): C 175.143 175.143 175.209 -0.066 RESID 94 (E): CA 56.550 56.550 55.455 1.095 RESID 94 (E): CB 30.023 30.023 30.427 -0.404 RESID 95 (V): N 128.400 128.400 124.827 3.573 RESID 95 (V): HA 5.525 5.525 4.938 0.587 RESID 95 (V): C 175.119 175.119 175.014 0.105 RESID 95 (V): CA 60.741 60.741 61.566 -0.825 RESID 95 (V): CB 32.775 32.775 33.068 -0.293 RESID 96 (L): N 123.598 123.598 127.713 -4.115 RESID 96 (L): HA 4.937 4.937 5.337 -0.400 RESID 96 (L): C 175.463 175.463 175.419 0.044 RESID 96 (L): CA 52.474 52.474 53.616 -1.142 RESID 96 (L): CB 44.256 44.256 46.426 -2.170 RESID 97 (L): N 121.684 121.684 122.574 -0.890 RESID 97 (L): HA 4.648 4.648 4.592 0.056 RESID 97 (L): C 175.441 175.441 174.965 0.476 RESID 97 (L): CA 53.821 53.821 53.677 0.144 RESID 97 (L): CB 41.005 41.005 44.047 -3.042 RESID 98 (D): N 129.551 129.551 124.209 5.342 RESID 98 (D): HA 5.379 5.379 4.523 0.856 RESID 98 (D): C 179.146 179.146 176.002 3.144 RESID 98 (D): CA 52.501 52.501 54.470 -1.969 RESID 98 (D): CB 41.467 41.467 41.849 -0.382 RESID 99 (S): N 113.854 113.854 122.151 -8.297 RESID 99 (S): HA 4.478 4.478 4.507 -0.029 RESID 99 (S): C 174.906 174.906 175.380 -0.474 RESID 99 (S): CA 60.337 60.337 58.687 1.650 RESID 99 (S): CB 63.159 63.159 63.513 -0.353 RESID 100 (N): N 117.706 117.706 117.850 -0.144 RESID 100 (N): HA 5.128 5.128 4.768 0.360 RESID 100 (N): C 176.301 176.301 174.942 1.359 RESID 100 (N): CA 52.293 52.293 53.714 -1.421 RESID 100 (N): CB 40.019 40.019 40.825 -0.806 RESID 101 (G): N 109.370 109.370 106.346 3.024 RESID 101 (G): C 173.961 173.961 173.663 0.298 RESID 101 (G): CA 46.247 46.247 46.083 0.164 RESID 102 (D): N 120.408 120.408 118.810 1.598 RESID 102 (D): HA 4.358 4.358 4.779 -0.421 RESID 102 (D): C 179.226 179.226 177.072 2.154 RESID 102 (D): CA 57.949 57.949 54.296 3.653 RESID 102 (D): CB 41.956 41.956 41.910 0.046 RESID 103 (F): N 128.310 128.310 121.786 6.524 RESID 103 (F): HA 4.740 4.740 4.222 0.518 RESID 103 (F): C 177.159 177.159 176.658 0.501 RESID 103 (F): CA 58.179 58.179 61.504 -3.325 RESID 103 (F): CB 38.377 38.377 39.468 -1.091 RESID 104 (K): N 124.680 124.680 119.179 5.501 RESID 104 (K): HA 3.236 3.236 3.829 -0.593 RESID 104 (K): C 178.501 178.501 178.682 -0.181 RESID 104 (K): CA 59.627 59.627 59.983 -0.356 RESID 104 (K): CB 31.783 31.783 31.741 0.042 RESID 105 (R): N 117.225 117.225 118.843 -1.618 RESID 105 (R): HA 4.161 4.161 4.066 0.095 RESID 105 (R): C 180.709 180.709 178.232 2.477 RESID 105 (R): CA 59.540 59.540 58.371 1.169 RESID 105 (R): CB 30.477 30.477 29.930 0.547 RESID 106 (A): N 123.074 123.074 122.012 1.062 RESID 106 (A): HA 4.147 4.147 4.059 0.088 RESID 106 (A): C 178.968 178.968 179.126 -0.158 RESID 106 (A): CA 54.594 54.594 54.506 0.088 RESID 106 (A): CB 18.287 18.287 18.878 -0.591 RESID 107 (M): N 113.426 113.426 113.367 0.059 RESID 107 (M): HA 4.282 4.282 4.356 -0.074 RESID 107 (M): C 174.904 174.904 175.895 -0.991 RESID 107 (M): CA 53.563 53.563 53.834 -0.271 RESID 107 (M): CB 31.370 31.370 31.739 -0.369 RESID 108 (N): N 117.106 117.106 118.624 -1.518 RESID 108 (N): HA 4.214 4.214 4.328 -0.114 RESID 108 (N): C 174.393 174.393 173.795 0.598 RESID 108 (N): CA 53.938 53.938 53.807 0.131 RESID 108 (N): CB 37.254 37.254 37.925 -0.671 RESID 109 (V): N 119.651 119.651 121.453 -1.802 RESID 109 (V): HA 3.726 3.726 4.096 -0.370 RESID 109 (V): C 175.377 175.377 175.260 0.117 RESID 109 (V): CA 62.727 62.727 61.494 1.233 RESID 109 (V): CB 31.792 31.792 31.545 0.247 RESID 110 (S): N 122.808 122.808 122.586 0.222 RESID 110 (S): HA 4.316 4.316 4.312 0.004 RESID 110 (S): C 173.382 173.382 175.278 -1.896 RESID 110 (S): CA 57.741 57.741 60.106 -2.365 RESID 110 (S): CB 63.635 63.635 63.680 -0.045 RESID 111 (L): N 123.879 123.879 118.519 5.360 RESID 111 (L): HA 4.345 4.345 4.582 -0.237 RESID 111 (L): C 175.207 175.207 176.089 -0.882 RESID 111 (L): CA 55.023 55.023 54.364 0.659 RESID 111 (L): CB 43.342 43.342 42.184 1.158 RESID 112 (I): N 112.832 112.832 113.612 -0.780 RESID 112 (I): HA 4.614 4.614 3.899 0.715 RESID 112 (I): C 173.913 173.913 173.441 0.472 RESID 112 (I): CA 57.945 57.945 61.323 -3.378 RESID 112 (I): CB 39.832 39.832 37.077 2.755 RESID 113 (P): HA 4.619 4.619 4.838 -0.219 RESID 113 (P): C 174.724 174.724 175.666 -0.942 RESID 113 (P): CA 62.974 62.974 62.562 0.411 RESID 113 (P): CB 35.464 35.464 33.187 2.277 RESID 114 (A): N 126.123 126.123 121.708 4.415 RESID 114 (A): HA 5.169 5.169 5.153 0.016 RESID 114 (A): C 175.133 175.133 176.326 -1.193 RESID 114 (A): CA 51.816 51.816 50.623 1.193 RESID 114 (A): CB 22.527 22.527 22.192 0.335 RESID 115 (V): N 121.347 121.347 123.404 -2.057 RESID 115 (V): HA 5.587 5.587 5.275 0.312 RESID 115 (V): C 173.506 173.506 174.603 -1.097 RESID 115 (V): CA 60.027 60.027 61.201 -1.174 RESID 115 (V): CB 35.572 35.572 34.427 1.145 RESID 116 (F): N 122.258 122.258 126.801 -4.543 RESID 116 (F): HA 5.625 5.625 5.524 0.101 RESID 116 (F): C 175.842 175.842 175.225 0.617 RESID 116 (F): CA 55.997 55.997 56.551 -0.554 RESID 116 (F): CB 43.024 43.024 42.167 0.857 RESID 117 (I): N 119.538 119.538 123.974 -4.436 RESID 117 (I): HA 5.131 5.131 4.849 0.282 RESID 117 (I): C 174.029 174.029 175.265 -1.236 RESID 117 (I): CA 60.766 60.766 60.689 0.077 RESID 117 (I): CB 40.483 40.483 40.146 0.337 RESID 118 (V): N 128.664 128.664 126.991 1.673 RESID 118 (V): HA 5.015 5.015 4.789 0.226 RESID 118 (V): C 175.865 175.865 175.708 0.157 RESID 118 (V): CA 59.452 59.452 61.105 -1.653 RESID 118 (V): CB 34.291 34.291 33.518 0.773 RESID 119 (D): N 125.150 125.150 128.238 -3.088 RESID 119 (D): HA 4.425 4.425 4.685 -0.260 RESID 119 (D): C 177.927 177.927 177.677 0.250 RESID 119 (D): CA 52.485 52.485 53.953 -1.468 RESID 119 (D): CB 41.767 41.767 42.969 -1.202 RESID 120 (G): N 105.476 105.476 109.154 -3.678 RESID 120 (G): C 173.647 173.647 175.285 -1.638 RESID 120 (G): CA 46.183 46.183 47.084 -0.901 RESID 121 (N): N 116.298 116.298 118.464 -2.166 RESID 121 (N): HA 4.928 4.928 4.556 0.372 RESID 121 (N): C 175.582 175.582 175.159 0.423 RESID 121 (N): CA 52.432 52.432 53.434 -1.002 RESID 121 (N): CB 39.681 39.681 39.254 0.427 RESID 122 (G): N 108.324 108.324 108.560 -0.236 RESID 122 (G): C 173.243 173.243 173.001 0.242 RESID 122 (G): CA 45.825 45.825 45.982 -0.157 RESID 123 (K): N 120.318 120.318 117.968 2.350 RESID 123 (K): HA 4.581 4.581 4.801 -0.220 RESID 123 (K): C 176.490 176.490 175.368 1.122 RESID 123 (K): CA 54.680 54.680 53.375 1.305 RESID 123 (K): CB 33.007 33.007 36.116 -3.109 RESID 124 (I): N 124.145 124.145 123.657 0.488 RESID 124 (I): HA 4.430 4.430 4.300 0.130 RESID 124 (I): C 177.303 177.303 176.478 0.825 RESID 124 (I): CA 62.482 62.482 63.254 -0.772 RESID 124 (I): CB 37.657 37.657 38.105 -0.448 RESID 125 (V): N 118.987 118.987 128.743 -9.756 RESID 125 (V): HA 4.653 4.653 4.389 0.264 RESID 125 (V): C 175.155 175.155 174.123 1.032 RESID 125 (V): CA 60.521 60.521 61.677 -1.156 RESID 125 (V): CB 32.977 32.977 34.984 -2.007 RESID 126 (Y): N 122.050 122.050 120.296 1.754 RESID 126 (Y): HA 4.816 4.816 4.681 0.135 RESID 126 (Y): C 172.978 172.978 172.804 0.174 RESID 126 (Y): CA 57.932 57.932 57.543 0.389 RESID 126 (Y): CB 42.882 42.882 41.277 1.605 RESID 127 (N): N 124.458 124.458 125.642 -1.184 RESID 127 (N): HA 5.155 5.155 4.849 0.306 RESID 127 (N): C 172.175 172.175 173.087 -0.912 RESID 127 (N): CA 51.828 51.828 51.557 0.271 RESID 127 (N): CB 42.736 42.736 40.188 2.548 RESID 128 (H): N 119.649 119.649 124.234 -4.585 RESID 128 (H): HA 4.472 4.472 4.678 -0.206 RESID 128 (H): C 173.291 173.291 173.756 -0.465 RESID 128 (H): CA 55.948 55.948 54.702 1.246 RESID 128 (H): CB 32.510 32.510 31.518 0.992 RESID 129 (T): N 123.076 123.076 118.739 4.337 RESID 129 (T): HA 5.040 5.040 4.390 0.650 RESID 129 (T): C 174.065 174.065 174.854 -0.789 RESID 129 (T): CA 60.620 60.620 60.637 -0.017 RESID 129 (T): CB 70.615 70.615 68.293 2.322 RESID 130 (G): N 109.396 109.396 116.534 -7.138 RESID 130 (G): C 172.612 172.612 173.667 -1.055 RESID 130 (G): CA 43.483 43.483 45.390 -1.907 RESID 131 (Y): N 118.589 118.589 120.312 -1.723 RESID 131 (Y): HA 4.931 4.931 4.625 0.306 RESID 131 (Y): C 173.857 173.857 174.005 -0.148 RESID 131 (Y): CA 58.772 58.772 55.798 2.974 RESID 131 (Y): CB 41.992 41.992 39.612 2.380 RESID 132 (T): N 123.208 123.208 112.866 10.342 RESID 132 (T): HA 4.103 4.103 4.343 -0.240 RESID 132 (T): C 171.416 171.416 173.516 -2.100 RESID 132 (T): CA 59.561 59.561 61.020 -1.459 RESID 132 (T): CB 70.663 70.663 69.424 1.239 RESID 133 (E): N 123.118 123.118 123.197 -0.079 RESID 133 (E): HA 3.809 3.809 4.178 -0.369 RESID 133 (E): C 177.347 177.347 176.702 0.645 RESID 133 (E): CA 58.737 58.737 58.010 0.727 RESID 133 (E): CB 29.157 29.157 29.289 -0.132 RESID 134 (G): N 114.665 114.665 110.264 4.401 RESID 134 (G): C 177.490 177.490 174.373 3.117 RESID 134 (G): CA 45.465 45.465 45.335 0.130 RESID 135 (G): N 110.541 110.541 107.021 3.520 RESID 135 (G): C 176.161 176.161 174.753 1.408 RESID 135 (G): CA 46.742 46.742 44.938 1.804 RESID 136 (E): N 123.528 123.528 121.701 1.827 RESID 136 (E): HA 4.413 4.413 4.014 0.399 RESID 136 (E): C 176.984 176.984 179.065 -2.081 RESID 136 (E): CA 58.956 58.956 59.677 -0.721 RESID 136 (E): CB 27.378 27.378 28.794 -1.417 RESID 137 (A): N 124.957 124.957 121.042 3.915 RESID 137 (A): HA 4.289 4.289 4.124 0.165 RESID 137 (A): C 180.111 180.111 179.790 0.321 RESID 137 (A): CA 54.647 54.647 55.027 -0.380 RESID 137 (A): CB 18.355 18.355 17.986 0.369 RESID 138 (E): N 115.858 115.858 119.021 -3.163 RESID 138 (E): HA 3.891 3.891 3.878 0.013 RESID 138 (E): C 178.320 178.320 178.767 -0.447 RESID 138 (E): CA 58.320 58.320 58.929 -0.609 RESID 138 (E): CB 29.997 29.997 29.277 0.720 RESID 139 (L): N 115.828 115.828 120.320 -4.492 RESID 139 (L): HA 3.639 3.639 3.790 -0.151 RESID 139 (L): C 177.861 177.861 178.987 -1.126 RESID 139 (L): CA 56.736 56.736 58.118 -1.382 RESID 139 (L): CB 41.191 41.191 41.744 -0.553 RESID 140 (I): N 115.259 115.259 118.913 -3.654 RESID 140 (I): HA 3.446 3.446 3.165 0.281 RESID 140 (I): C 176.085 176.085 177.169 -1.084 RESID 140 (I): CA 58.843 58.843 63.259 -4.416 RESID 140 (I): CB 36.427 36.427 37.685 -1.258 RESID 141 (K): N 123.581 123.581 120.181 3.400 RESID 141 (K): HA 3.828 3.828 3.755 0.073 RESID 141 (K): C 178.695 178.695 178.542 0.153 RESID 141 (K): CA 60.198 60.198 59.925 0.274 RESID 141 (K): CB 32.514 32.514 32.233 0.281 RESID 142 (K): N 117.930 117.930 118.716 -0.786 RESID 142 (K): HA 4.048 4.048 4.111 -0.063 RESID 142 (K): C 178.607 178.607 178.990 -0.383 RESID 142 (K): CA 57.133 57.133 58.232 -1.099 RESID 142 (K): CB 30.271 30.271 31.482 -1.210 RESID 143 (V): N 118.802 118.802 119.236 -0.434 RESID 143 (V): HA 3.320 3.320 3.484 -0.164 RESID 143 (V): C 177.590 177.590 178.083 -0.493 RESID 143 (V): CA 67.448 67.448 66.348 1.100 RESID 143 (V): CB 31.302 31.302 31.248 0.054 RESID 144 (R): N 117.949 117.949 118.281 -0.332 RESID 144 (R): HA 3.708 3.708 3.911 -0.203 RESID 144 (R): C 178.924 178.924 178.539 0.385 RESID 144 (R): CA 60.256 60.256 59.234 1.022 RESID 144 (R): CB 30.220 30.220 29.825 0.395 RESID 145 (E): N 118.177 118.177 121.178 -3.001 RESID 145 (E): HA 3.988 3.988 4.037 -0.049 RESID 145 (E): C 178.729 178.729 178.917 -0.188 RESID 145 (E): CA 58.947 58.947 59.731 -0.784 RESID 145 (E): CB 29.598 29.598 28.995 0.603 RESID 146 (L): N 118.405 118.405 119.241 -0.836 RESID 146 (L): HA 4.201 4.201 4.019 0.181 RESID 146 (L): C 179.613 179.613 178.901 0.712 RESID 146 (L): CA 56.875 56.875 57.827 -0.952 RESID 146 (L): CB 42.336 42.336 41.645 0.690 RESID 147 (V): N 114.804 114.804 118.261 -3.457 RESID 147 (V): HA 4.144 4.144 3.489 0.655 RESID 147 (V): C 177.093 177.093 177.308 -0.215 RESID 147 (V): CA 63.374 63.374 65.990 -2.616 RESID 147 (V): CB 32.008 32.008 31.502 0.506 RESID 148 (K): N 121.535 121.535 117.342 4.193 RESID 148 (K): HA 4.152 4.152 4.046 0.106 RESID 148 (K): C 177.623 177.623 178.513 -0.890 RESID 148 (K): CA 57.966 57.966 58.567 -0.601 RESID 148 (K): CB 32.445 32.445 32.428 0.017 RESID 149 (E): N 119.742 119.742 119.915 -0.173 RESID 149 (E): HA 4.235 4.235 4.195 0.040 RESID 149 (E): C 177.424 177.424 177.389 0.035 RESID 149 (E): CA 57.211 57.211 57.671 -0.460 RESID 149 (E): CB 29.753 29.753 30.322 -0.569 RESID 150 (G): N 108.215 108.215 105.196 3.019 RESID 150 (G): C 174.247 174.247 173.494 0.753 RESID 150 (G): CA 45.477 45.477 44.776 0.701 RESID 151 (H): N 117.714 117.714 124.690 -6.976 RESID 151 (H): C 174.561 174.561 174.882 -0.321 RESID 151 (H): CA 55.467 55.467 57.169 -1.702 RESID 151 (H): CB 28.982 28.982 32.388 -3.406 RESID 155 (H): HA 4.652 4.652 4.845 -0.193 RESID 155 (H): C 173.557 173.557 174.805 -1.248 RESID 155 (H): CA 55.602 55.602 55.681 -0.079 RESID 155 (H): CB 29.486 29.486 30.289 -0.803 N HA C CA CB H RESID 6 (Y): -0.978 -0.079 -0.299 -1.749 -0.077 ----- RESID 7 (A): 7.301 -0.220 0.441 0.447 -0.280 ----- RESID 8 (Q): ----- 0.728 0.874 -2.239 2.430 ----- RESID 9 (L): 3.020 -0.235 -0.708 0.964 0.203 ----- RESID 10 (P): ----- 0.111 -0.925 -0.515 0.506 ----- RESID 11 (A): 0.451 -0.092 -2.065 0.134 0.904 ----- RESID 12 (V): 1.137 -0.094 -0.825 0.133 -0.790 ----- RESID 13 (S): -0.093 -0.028 -0.573 0.316 0.220 ----- RESID 14 (L): -1.008 0.174 -0.462 -0.480 -1.721 ----- RESID 15 (K): -1.634 0.328 1.052 0.677 0.533 ----- RESID 16 (N): -7.582 0.793 1.965 -1.137 0.388 ----- RESID 17 (I): -1.713 0.046 -0.175 0.460 0.932 ----- RESID 18 (E): -1.098 0.218 -0.350 -0.154 -0.083 ----- RESID 19 (G): -0.829 ----- 0.612 0.030 ----- ----- RESID 20 (K): 1.306 -0.112 0.261 0.322 -1.161 ----- RESID 21 (T): -3.159 -0.215 -0.350 0.369 0.019 ----- RESID 22 (V): 5.570 -0.464 -0.503 2.092 0.931 ----- RESID 23 (Q): 3.591 -0.082 1.800 -0.849 -1.922 ----- RESID 24 (T): 0.142 -0.465 -1.850 0.192 -0.273 ----- RESID 25 (N): -6.929 -0.070 -0.740 -1.481 -2.572 ----- RESID 26 (K): 3.092 0.222 0.525 -1.160 0.232 ----- RESID 27 (L): -1.371 -0.129 0.466 0.403 -0.744 ----- RESID 28 (E): -4.525 0.039 0.024 0.143 0.420 ----- RESID 29 (N): -1.317 0.385 0.339 -2.490 -0.401 ----- RESID 30 (A): 3.073 -0.207 0.984 0.765 -1.733 ----- RESID 31 (G): -2.610 ----- 0.883 -0.110 ----- ----- RESID 32 (K): 0.975 0.070 -0.199 0.706 -3.009 ----- RESID 33 (P): ----- 0.186 -1.486 0.329 0.248 ----- RESID 34 (M): -0.211 -0.255 -0.761 -0.681 -0.159 ----- RESID 35 (I): 1.745 -0.411 -0.508 -0.558 -0.457 ----- RESID 36 (I): -1.088 0.377 -0.384 -0.755 0.165 ----- RESID 37 (S): -0.553 0.027 0.316 -0.696 0.912 ----- RESID 38 (F): 1.870 0.034 0.178 0.214 1.410 ----- RESID 39 (F): -0.760 0.575 -3.001 0.379 4.263 ----- RESID 40 (A): -3.687 0.198 -0.534 -0.859 2.920 ----- RESID 41 (T): 1.635 -0.096 -0.022 0.177 0.120 ----- RESID 42 (N): -2.818 -0.079 0.651 -1.459 -1.280 ----- RESID 43 (C): -2.819 0.186 1.439 -1.224 -2.762 ----- RESID 44 (K): 6.302 -0.478 0.544 4.799 -2.329 ----- RESID 45 (P): ----- -0.033 1.268 1.796 0.534 ----- RESID 46 (C): -5.194 -0.181 1.382 2.692 1.418 ----- RESID 47 (L): -3.307 -0.410 3.062 3.150 0.534 ----- RESID 48 (R): -1.897 0.022 0.413 -0.299 -0.320 ----- RESID 49 (E): 0.679 -0.922 -1.006 0.446 -1.606 ----- RESID 50 (L): -5.779 -0.292 1.061 0.511 -0.480 ----- RESID 51 (K): 3.601 0.398 -1.443 -0.988 -0.242 ----- RESID 52 (A): 1.248 -0.038 1.920 0.190 -0.937 ----- RESID 53 (I): -2.439 -0.056 -0.898 -0.021 0.970 ----- RESID 54 (Q): 3.316 -0.544 -0.457 0.572 -1.190 ----- RESID 55 (E): -2.797 -0.192 -0.882 0.121 -0.420 ----- RESID 56 (V): -5.413 0.240 0.095 -0.363 2.377 ----- RESID 57 (Y): -0.008 -0.213 0.369 -1.805 0.389 ----- RESID 58 (A): -0.857 0.216 1.192 0.059 -0.594 ----- RESID 59 (D): -0.583 0.021 0.749 -0.868 -1.126 ----- RESID 60 (W): 2.831 -0.009 2.375 0.860 0.404 ----- RESID 61 (Q): 4.924 -0.285 0.978 4.086 1.904 ----- RESID 62 (D): 0.229 -0.066 0.294 0.179 -0.099 ----- RESID 63 (E): 0.018 -0.206 0.265 2.074 0.160 ----- RESID 64 (T): -12.558 0.497 -0.468 -1.724 4.546 ----- RESID 65 (G): 2.138 ----- -0.647 0.698 ----- ----- RESID 66 (V): -0.287 0.124 -5.299 -3.045 -0.405 ----- RESID 67 (R): -7.726 0.338 -1.905 0.652 1.747 ----- RESID 68 (L): 1.742 0.045 -1.565 0.899 1.615 ----- RESID 69 (I): 8.475 -0.177 -1.059 0.519 -0.594 ----- RESID 70 (A): 1.776 -0.019 0.109 -0.645 -0.934 ----- RESID 71 (V): -1.231 -0.825 0.507 1.911 -2.194 ----- RESID 72 (S): 0.198 -0.718 0.364 0.871 -1.877 ----- RESID 73 (I): 0.026 0.732 0.734 -2.466 -0.658 ----- RESID 74 (D): 2.740 -0.492 -1.083 1.327 -1.617 ----- RESID 75 (E): 3.155 0.021 1.242 -2.207 1.978 ----- RESID 76 (G): 2.881 ----- 2.117 1.934 ----- ----- RESID 77 (Q): 3.858 0.237 -0.150 -1.811 -0.273 ----- RESID 78 (N): 0.045 -0.069 0.344 0.100 0.495 ----- RESID 79 (A): 0.208 -0.307 -0.033 0.822 0.165 ----- RESID 80 (Q): -3.876 0.164 -0.847 -1.115 -0.017 ----- RESID 81 (K): -1.441 -0.095 -0.255 -1.156 0.370 ----- RESID 82 (V): -0.577 -0.515 -1.979 0.298 -0.858 ----- RESID 83 (K): 1.646 -0.182 -1.099 0.293 -0.020 ----- RESID 84 (P): ----- 0.105 1.479 0.214 -1.099 ----- RESID 85 (L): 1.989 0.153 -0.376 0.477 1.322 ----- RESID 86 (A): 1.650 -0.691 0.374 -0.559 1.205 ----- RESID 87 (D): -0.643 -0.042 1.446 -0.461 -0.839 ----- RESID 88 (G): 0.206 ----- -0.613 -0.281 ----- ----- RESID 89 (N): -3.662 0.109 -0.464 0.260 1.190 ----- RESID 90 (G): 3.218 ----- 1.069 1.608 ----- ----- RESID 91 (W): -3.830 -0.087 2.802 1.440 1.823 ----- RESID 92 (E): -3.372 0.374 1.030 0.237 0.105 ----- RESID 93 (Y): 2.359 0.037 -0.688 -2.028 -1.705 ----- RESID 94 (E): 3.329 0.081 -0.066 1.095 -0.404 ----- RESID 95 (V): 3.573 0.587 0.105 -0.825 -0.293 ----- RESID 96 (L): -4.115 -0.400 0.044 -1.142 -2.170 ----- RESID 97 (L): -0.890 0.056 0.476 0.144 -3.042 ----- RESID 98 (D): 5.342 0.856 3.144 -1.969 -0.382 ----- RESID 99 (S): -8.297 -0.029 -0.474 1.650 -0.353 ----- RESID 100 (N): -0.144 0.360 1.359 -1.421 -0.806 ----- RESID 101 (G): 3.024 ----- 0.298 0.164 ----- ----- RESID 102 (D): 1.598 -0.421 2.154 3.653 0.046 ----- RESID 103 (F): 6.524 0.518 0.501 -3.325 -1.091 ----- RESID 104 (K): 5.501 -0.593 -0.181 -0.356 0.042 ----- RESID 105 (R): -1.618 0.095 2.477 1.169 0.547 ----- RESID 106 (A): 1.062 0.088 -0.158 0.088 -0.591 ----- RESID 107 (M): 0.059 -0.074 -0.991 -0.271 -0.369 ----- RESID 108 (N): -1.518 -0.114 0.598 0.131 -0.671 ----- RESID 109 (V): -1.802 -0.370 0.117 1.233 0.247 ----- RESID 110 (S): 0.222 0.004 -1.896 -2.365 -0.045 ----- RESID 111 (L): 5.360 -0.237 -0.882 0.659 1.158 ----- RESID 112 (I): -0.780 0.715 0.472 -3.378 2.755 ----- RESID 113 (P): ----- -0.219 -0.942 0.411 2.277 ----- RESID 114 (A): 4.415 0.016 -1.193 1.193 0.335 ----- RESID 115 (V): -2.057 0.312 -1.097 -1.174 1.145 ----- RESID 116 (F): -4.543 0.101 0.617 -0.554 0.857 ----- RESID 117 (I): -4.436 0.282 -1.236 0.077 0.337 ----- RESID 118 (V): 1.673 0.226 0.157 -1.653 0.773 ----- RESID 119 (D): -3.088 -0.260 0.250 -1.468 -1.202 ----- RESID 120 (G): -3.678 ----- -1.638 -0.901 ----- ----- RESID 121 (N): -2.166 0.372 0.423 -1.002 0.427 ----- RESID 122 (G): -0.236 ----- 0.242 -0.157 ----- ----- RESID 123 (K): 2.350 -0.220 1.122 1.305 -3.109 ----- RESID 124 (I): 0.488 0.130 0.825 -0.772 -0.448 ----- RESID 125 (V): -9.756 0.264 1.032 -1.156 -2.007 ----- RESID 126 (Y): 1.754 0.135 0.174 0.389 1.605 ----- RESID 127 (N): -1.184 0.306 -0.912 0.271 2.548 ----- RESID 128 (H): -4.585 -0.206 -0.465 1.246 0.992 ----- RESID 129 (T): 4.337 0.650 -0.789 -0.017 2.322 ----- RESID 130 (G): -7.138 ----- -1.055 -1.907 ----- ----- RESID 131 (Y): -1.723 0.306 -0.148 2.974 2.380 ----- RESID 132 (T): 10.342 -0.240 -2.100 -1.459 1.239 ----- RESID 133 (E): -0.079 -0.369 0.645 0.727 -0.132 ----- RESID 134 (G): 4.401 ----- 3.117 0.130 ----- ----- RESID 135 (G): 3.520 ----- 1.408 1.804 ----- ----- RESID 136 (E): 1.827 0.399 -2.081 -0.721 -1.417 ----- RESID 137 (A): 3.915 0.165 0.321 -0.380 0.369 ----- RESID 138 (E): -3.163 0.013 -0.447 -0.609 0.720 ----- RESID 139 (L): -4.492 -0.151 -1.126 -1.382 -0.553 ----- RESID 140 (I): -3.654 0.281 -1.084 -4.416 -1.258 ----- RESID 141 (K): 3.400 0.073 0.153 0.274 0.281 ----- RESID 142 (K): -0.786 -0.063 -0.383 -1.099 -1.210 ----- RESID 143 (V): -0.434 -0.164 -0.493 1.100 0.054 ----- RESID 144 (R): -0.332 -0.203 0.385 1.022 0.395 ----- RESID 145 (E): -3.001 -0.049 -0.188 -0.784 0.603 ----- RESID 146 (L): -0.836 0.181 0.712 -0.952 0.690 ----- RESID 147 (V): -3.457 0.655 -0.215 -2.616 0.506 ----- RESID 148 (K): 4.193 0.106 -0.890 -0.601 0.017 ----- RESID 149 (E): -0.173 0.040 0.035 -0.460 -0.569 ----- RESID 150 (G): 3.019 ----- 0.753 0.701 ----- ----- RESID 151 (H): -6.976 ----- -0.321 -1.702 -3.406 ----- RESID 155 (H): ----- -0.193 -1.248 -0.079 -0.803 ----- DATA CS_STAT_INFO N RMS: 3.609 ppm Count: 141 Average Difference: 0.180 +/- 3.618 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 147 Average Difference: -0.025 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 148 Average Difference: -0.020 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 148 Average Difference: 0.097 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 135 Average Difference: -0.002 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 118.947 -4.006 RESID 5 (T): HA 4.198 4.198 4.661 -0.463 RESID 5 (T): C 174.003 174.003 173.556 0.447 RESID 5 (T): CA 61.656 61.656 62.168 -0.512 RESID 5 (T): CB 69.504 69.504 67.383 2.121 RESID 6 (Y): N 122.062 122.062 125.157 -3.095 RESID 6 (Y): HA 4.728 4.728 4.669 0.059 RESID 6 (Y): C 175.518 175.518 177.324 -1.806 RESID 6 (Y): CA 57.113 57.113 60.625 -3.512 RESID 6 (Y): CB 39.272 39.272 39.076 0.196 RESID 7 (A): N 124.450 124.450 116.671 7.779 RESID 7 (A): HA 4.423 4.423 4.447 -0.024 RESID 7 (A): C 176.982 176.982 176.073 0.909 RESID 7 (A): CA 52.262 52.262 52.463 -0.201 RESID 7 (A): CB 19.732 19.732 20.017 -0.285 RESID 8 (Q): HA 4.696 4.696 4.052 0.644 RESID 8 (Q): C 175.508 175.508 173.745 1.763 RESID 8 (Q): CA 54.588 54.588 56.357 -1.769 RESID 8 (Q): CB 29.593 29.593 26.850 2.743 RESID 9 (L): N 122.487 122.487 121.406 1.081 RESID 9 (L): HA 4.474 4.474 4.801 -0.327 RESID 9 (L): C 174.640 174.640 175.055 -0.415 RESID 9 (L): CA 53.028 53.028 51.676 1.352 RESID 9 (L): CB 42.414 42.414 43.313 -0.899 RESID 10 (P): HA 4.472 4.472 4.454 0.019 RESID 10 (P): C 174.783 174.783 175.793 -1.010 RESID 10 (P): CA 62.210 62.210 62.215 -0.005 RESID 10 (P): CB 32.821 32.821 32.434 0.387 RESID 11 (A): N 124.416 124.416 124.253 0.163 RESID 11 (A): HA 4.224 4.224 4.283 -0.059 RESID 11 (A): C 174.909 174.909 176.620 -1.711 RESID 11 (A): CA 52.203 52.203 52.162 0.041 RESID 11 (A): CB 18.839 18.839 18.040 0.799 RESID 12 (V): N 125.077 125.077 123.229 1.848 RESID 12 (V): HA 4.223 4.223 4.309 -0.086 RESID 12 (V): C 174.158 174.158 175.217 -1.059 RESID 12 (V): CA 60.890 60.890 60.913 -0.023 RESID 12 (V): CB 35.093 35.093 35.327 -0.234 RESID 13 (S): N 121.215 121.215 122.738 -1.523 RESID 13 (S): HA 5.237 5.237 4.665 0.572 RESID 13 (S): C 173.359 173.359 173.566 -0.207 RESID 13 (S): CA 57.182 57.182 58.991 -1.809 RESID 13 (S): CB 63.568 63.568 62.819 0.749 RESID 14 (L): N 125.354 125.354 124.977 0.377 RESID 14 (L): HA 4.894 4.894 4.553 0.341 RESID 14 (L): C 175.011 175.011 175.270 -0.259 RESID 14 (L): CA 53.484 53.484 53.158 0.326 RESID 14 (L): CB 44.239 44.239 44.495 -0.256 RESID 15 (K): N 118.560 118.560 119.639 -1.079 RESID 15 (K): HA 5.383 5.383 4.936 0.447 RESID 15 (K): C 176.965 176.965 175.282 1.683 RESID 15 (K): CA 54.561 54.561 54.212 0.349 RESID 15 (K): CB 35.204 35.204 34.686 0.518 RESID 16 (N): N 116.960 116.960 124.289 -7.329 RESID 16 (N): HA 5.680 5.680 5.495 0.185 RESID 16 (N): C 179.104 179.104 177.452 1.652 RESID 16 (N): CA 50.405 50.405 51.336 -0.930 RESID 16 (N): CB 40.083 40.083 40.953 -0.869 RESID 17 (I): N 111.601 111.601 114.168 -2.567 RESID 17 (I): HA 4.190 4.190 3.897 0.293 RESID 17 (I): C 176.273 176.273 176.286 -0.013 RESID 17 (I): CA 64.251 64.251 63.725 0.526 RESID 17 (I): CB 38.499 38.499 37.538 0.961 RESID 18 (E): N 118.992 118.992 119.099 -0.107 RESID 18 (E): HA 4.503 4.503 4.212 0.291 RESID 18 (E): C 176.758 176.758 177.406 -0.648 RESID 18 (E): CA 55.977 55.977 56.515 -0.538 RESID 18 (E): CB 29.435 29.435 29.928 -0.493 RESID 19 (G): N 107.086 107.086 107.893 -0.807 RESID 19 (G): C 174.212 174.212 173.330 0.882 RESID 19 (G): CA 45.220 45.220 45.315 -0.095 RESID 20 (K): N 122.194 122.194 119.601 2.593 RESID 20 (K): HA 4.441 4.441 4.529 -0.088 RESID 20 (K): C 176.018 176.018 175.709 0.309 RESID 20 (K): CA 54.990 54.990 54.317 0.673 RESID 20 (K): CB 33.152 33.152 34.089 -0.937 RESID 21 (T): N 119.472 119.472 122.858 -3.386 RESID 21 (T): HA 4.480 4.480 4.708 -0.228 RESID 21 (T): C 173.994 173.994 174.077 -0.083 RESID 21 (T): CA 63.904 63.904 63.234 0.670 RESID 21 (T): CB 69.032 69.032 69.034 -0.002 RESID 22 (V): N 129.625 129.625 124.880 4.745 RESID 22 (V): HA 4.157 4.157 4.551 -0.394 RESID 22 (V): C 173.673 173.673 174.281 -0.608 RESID 22 (V): CA 61.070 61.070 59.562 1.508 RESID 22 (V): CB 35.139 35.139 33.848 1.291 RESID 23 (Q): N 123.684 123.684 125.957 -2.273 RESID 23 (Q): HA 5.055 5.055 5.021 0.034 RESID 23 (Q): C 179.045 179.045 177.688 1.357 RESID 23 (Q): CA 53.588 53.588 55.066 -1.478 RESID 23 (Q): CB 29.296 29.296 30.035 -0.740 RESID 24 (T): N 117.201 117.201 118.125 -0.924 RESID 24 (T): HA 3.470 3.470 3.989 -0.519 RESID 24 (T): C 174.482 174.482 176.682 -2.200 RESID 24 (T): CA 65.770 65.770 65.951 -0.181 RESID 24 (T): CB 68.375 68.375 68.815 -0.440 RESID 25 (N): N 113.441 113.441 120.339 -6.898 RESID 25 (N): HA 4.501 4.501 4.571 -0.070 RESID 25 (N): C 174.968 174.968 175.953 -0.985 RESID 25 (N): CA 54.142 54.142 55.439 -1.297 RESID 25 (N): CB 35.940 35.940 38.297 -2.357 RESID 26 (K): N 118.724 118.724 116.588 2.136 RESID 26 (K): HA 4.321 4.321 4.610 -0.289 RESID 26 (K): C 176.470 176.470 176.261 0.209 RESID 26 (K): CA 54.116 54.116 55.548 -1.432 RESID 26 (K): CB 31.801 31.801 32.402 -0.601 RESID 27 (L): N 122.384 122.384 124.071 -1.687 RESID 27 (L): HA 4.315 4.315 4.443 -0.128 RESID 27 (L): C 175.735 175.735 175.307 0.428 RESID 27 (L): CA 55.190 55.190 54.870 0.320 RESID 27 (L): CB 42.438 42.438 43.072 -0.634 RESID 28 (E): N 118.714 118.714 125.636 -6.922 RESID 28 (E): HA 4.654 4.654 4.701 -0.047 RESID 28 (E): C 175.004 175.004 174.806 0.198 RESID 28 (E): CA 55.033 55.033 54.634 0.399 RESID 28 (E): CB 32.471 32.471 31.828 0.643 RESID 29 (N): N 118.958 118.958 119.926 -0.968 RESID 29 (N): HA 5.039 5.039 4.547 0.492 RESID 29 (N): C 175.106 175.106 175.244 -0.138 RESID 29 (N): CA 52.172 52.172 55.213 -3.041 RESID 29 (N): CB 39.065 39.065 39.849 -0.784 RESID 30 (A): N 122.943 122.943 119.066 3.877 RESID 30 (A): HA 4.118 4.118 4.399 -0.281 RESID 30 (A): C 177.089 177.089 176.281 0.808 RESID 30 (A): CA 53.000 53.000 52.349 0.651 RESID 30 (A): CB 17.193 17.193 18.480 -1.287 RESID 31 (G): N 104.221 104.221 105.807 -1.586 RESID 31 (G): C 174.353 174.353 174.324 0.029 RESID 31 (G): CA 45.678 45.678 45.262 0.416 RESID 32 (K): N 121.270 121.270 121.013 0.257 RESID 32 (K): HA 4.887 4.887 4.830 0.057 RESID 32 (K): C 174.197 174.197 174.666 -0.469 RESID 32 (K): CA 53.231 53.231 52.838 0.393 RESID 32 (K): CB 30.987 30.987 32.845 -1.858 RESID 33 (P): HA 4.676 4.676 4.648 0.028 RESID 33 (P): C 174.627 174.627 176.034 -1.407 RESID 33 (P): CA 63.060 63.060 62.490 0.570 RESID 33 (P): CB 32.887 32.887 32.888 -0.001 RESID 34 (M): N 116.539 116.539 116.485 0.054 RESID 34 (M): HA 5.257 5.257 5.502 -0.245 RESID 34 (M): C 174.180 174.180 174.909 -0.729 RESID 34 (M): CA 54.260 54.260 54.949 -0.689 RESID 34 (M): CB 38.346 38.346 38.617 -0.271 RESID 35 (I): N 121.194 121.194 120.169 1.025 RESID 35 (I): HA 4.940 4.940 5.208 -0.268 RESID 35 (I): C 174.248 174.248 174.889 -0.641 RESID 35 (I): CA 59.828 59.828 60.214 -0.386 RESID 35 (I): CB 41.280 41.280 41.252 0.028 RESID 36 (I): N 127.373 127.373 129.050 -1.677 RESID 36 (I): HA 5.200 5.200 4.784 0.416 RESID 36 (I): C 175.165 175.165 175.688 -0.523 RESID 36 (I): CA 59.667 59.667 60.628 -0.961 RESID 36 (I): CB 40.323 40.323 39.133 1.190 RESID 37 (S): N 121.610 121.610 123.266 -1.656 RESID 37 (S): HA 5.641 5.641 5.437 0.204 RESID 37 (S): C 174.154 174.154 173.808 0.346 RESID 37 (S): CA 56.105 56.105 57.460 -1.355 RESID 37 (S): CB 65.770 65.770 64.552 1.218 RESID 38 (F): N 127.399 127.399 125.828 1.571 RESID 38 (F): HA 5.611 5.611 5.180 0.431 RESID 38 (F): C 176.193 176.193 175.726 0.467 RESID 38 (F): CA 57.822 57.822 57.831 -0.009 RESID 38 (F): CB 41.772 41.772 39.753 2.019 RESID 39 (F): N 121.140 121.140 121.408 -0.268 RESID 39 (F): HA 5.665 5.665 5.129 0.536 RESID 39 (F): C 170.599 170.599 172.909 -2.310 RESID 39 (F): CA 55.882 55.882 55.422 0.460 RESID 39 (F): CB 44.802 44.802 41.721 3.081 RESID 40 (A): N 118.751 118.751 121.093 -2.342 RESID 40 (A): HA 4.700 4.700 4.799 -0.099 RESID 40 (A): C 178.955 178.955 178.183 0.772 RESID 40 (A): CA 50.903 50.903 49.955 0.948 RESID 40 (A): CB 23.212 23.212 20.804 2.408 RESID 41 (T): N 114.549 114.549 114.696 -0.147 RESID 41 (T): HA 3.962 3.962 4.226 -0.264 RESID 41 (T): C 174.103 174.103 174.817 -0.714 RESID 41 (T): CA 65.436 65.436 63.158 2.278 RESID 41 (T): CB 69.548 69.548 68.130 1.417 RESID 42 (N): N 114.680 114.680 122.238 -7.558 RESID 42 (N): HA 4.836 4.836 4.471 0.365 RESID 42 (N): C 174.368 174.368 173.792 0.576 RESID 42 (N): CA 51.669 51.669 54.305 -2.636 RESID 42 (N): CB 37.433 37.433 38.064 -0.631 RESID 43 (C): N 120.986 120.986 121.363 -0.377 RESID 43 (C): HA 4.911 4.911 4.822 0.089 RESID 43 (C): C 174.842 174.842 172.837 2.005 RESID 43 (C): CA 57.422 57.422 56.986 0.436 RESID 43 (C): CB 27.235 27.235 31.433 -4.198 RESID 44 (K): N 128.940 128.940 121.001 7.939 RESID 44 (K): HA 4.157 4.157 4.648 -0.491 RESID 44 (K): C 176.206 176.206 176.099 0.107 RESID 44 (K): CA 62.084 62.084 57.603 4.481 RESID 44 (K): CB 29.683 29.683 32.824 -3.141 RESID 45 (P): HA 4.393 4.393 4.365 0.028 RESID 45 (P): C 178.595 178.595 177.721 0.874 RESID 45 (P): CA 66.743 66.743 64.953 1.790 RESID 45 (P): CB 31.915 31.915 31.421 0.494 RESID 46 (C): N 110.156 110.156 113.843 -3.687 RESID 46 (C): HA 4.141 4.141 4.290 -0.149 RESID 46 (C): C 176.624 176.624 174.961 1.663 RESID 46 (C): CA 62.413 62.413 59.649 2.764 RESID 46 (C): CB 28.616 28.616 26.992 1.624 RESID 47 (L): N 119.607 119.607 123.482 -3.875 RESID 47 (L): HA 4.037 4.037 4.587 -0.550 RESID 47 (L): C 179.949 179.949 176.256 3.693 RESID 47 (L): CA 57.560 57.560 53.425 4.135 RESID 47 (L): CB 40.141 40.141 39.618 0.523 RESID 48 (R): N 120.141 120.141 122.602 -2.461 RESID 48 (R): HA 4.060 4.060 3.960 0.100 RESID 48 (R): C 178.718 178.718 178.121 0.597 RESID 48 (R): CA 59.030 59.030 60.919 -1.889 RESID 48 (R): CB 29.563 29.563 30.429 -0.866 RESID 49 (E): N 120.590 120.590 119.487 1.103 RESID 49 (E): HA 3.322 3.322 3.953 -0.631 RESID 49 (E): C 177.497 177.497 178.412 -0.915 RESID 49 (E): CA 59.449 59.449 59.406 0.043 RESID 49 (E): CB 26.739 26.739 28.708 -1.969 RESID 50 (L): N 116.601 116.601 121.637 -5.036 RESID 50 (L): HA 3.590 3.590 3.768 -0.178 RESID 50 (L): C 179.717 179.717 178.567 1.150 RESID 50 (L): CA 57.860 57.860 57.747 0.113 RESID 50 (L): CB 41.009 41.009 41.339 -0.330 RESID 51 (K): N 122.801 122.801 120.132 2.669 RESID 51 (K): HA 4.392 4.392 3.999 0.393 RESID 51 (K): C 177.296 177.296 178.752 -1.456 RESID 51 (K): CA 58.552 58.552 58.858 -0.306 RESID 51 (K): CB 32.238 32.238 32.057 0.181 RESID 52 (A): N 123.142 123.142 121.231 1.911 RESID 52 (A): HA 4.076 4.076 4.135 -0.059 RESID 52 (A): C 181.819 181.819 179.832 1.987 RESID 52 (A): CA 55.114 55.114 54.815 0.299 RESID 52 (A): CB 17.495 17.495 18.367 -0.872 RESID 53 (I): N 115.928 115.928 118.857 -2.929 RESID 53 (I): HA 3.003 3.003 2.916 0.087 RESID 53 (I): C 176.831 176.831 177.642 -0.811 RESID 53 (I): CA 64.313 64.313 64.548 -0.235 RESID 53 (I): CB 38.145 38.145 37.224 0.921 RESID 54 (Q): N 122.246 122.246 118.948 3.298 RESID 54 (Q): HA 3.582 3.582 4.007 -0.425 RESID 54 (Q): C 178.015 178.015 178.805 -0.790 RESID 54 (Q): CA 59.441 59.441 59.099 0.342 RESID 54 (Q): CB 27.434 27.434 28.590 -1.156 RESID 55 (E): N 114.946 114.946 117.402 -2.456 RESID 55 (E): HA 4.064 4.064 4.194 -0.130 RESID 55 (E): C 177.541 177.541 178.269 -0.728 RESID 55 (E): CA 58.736 58.736 58.803 -0.067 RESID 55 (E): CB 29.914 29.914 29.884 0.030 RESID 56 (V): N 107.956 107.956 112.826 -4.870 RESID 56 (V): HA 4.623 4.623 4.421 0.202 RESID 56 (V): C 175.949 175.949 175.644 0.305 RESID 56 (V): CA 60.472 60.472 60.502 -0.029 RESID 56 (V): CB 33.482 33.482 30.982 2.500 RESID 57 (Y): N 124.202 124.202 123.930 0.272 RESID 57 (Y): HA 3.647 3.647 3.782 -0.135 RESID 57 (Y): C 176.660 176.660 176.640 0.020 RESID 57 (Y): CA 60.783 60.783 62.878 -2.095 RESID 57 (Y): CB 38.649 38.649 38.407 0.242 RESID 58 (A): N 119.802 119.802 120.836 -1.034 RESID 58 (A): HA 4.088 4.088 3.919 0.169 RESID 58 (A): C 180.596 180.596 179.594 1.002 RESID 58 (A): CA 55.189 55.189 55.345 -0.156 RESID 58 (A): CB 17.417 17.417 17.904 -0.487 RESID 59 (D): N 118.866 118.866 119.485 -0.619 RESID 59 (D): HA 4.505 4.505 4.435 0.070 RESID 59 (D): C 179.159 179.159 178.687 0.472 RESID 59 (D): CA 57.203 57.203 57.801 -0.598 RESID 59 (D): CB 39.640 39.640 40.651 -1.011 RESID 60 (W): N 121.893 121.893 120.111 1.782 RESID 60 (W): HA 4.473 4.473 4.397 0.076 RESID 60 (W): C 181.140 181.140 178.681 2.459 RESID 60 (W): CA 59.403 59.403 58.932 0.471 RESID 60 (W): CB 29.213 29.213 28.565 0.648 RESID 61 (Q): N 121.783 121.783 116.850 4.933 RESID 61 (Q): HA 3.835 3.835 4.037 -0.202 RESID 61 (Q): C 179.025 179.025 178.871 0.154 RESID 61 (Q): CA 60.916 60.916 58.370 2.546 RESID 61 (Q): CB 29.891 29.891 27.843 2.048 RESID 62 (D): N 121.548 121.548 120.394 1.154 RESID 62 (D): HA 4.355 4.355 4.409 -0.054 RESID 62 (D): C 177.472 177.472 177.233 0.239 RESID 62 (D): CA 57.449 57.449 56.896 0.553 RESID 62 (D): CB 41.009 41.009 41.099 -0.090 RESID 63 (E): N 115.417 115.417 116.983 -1.566 RESID 63 (E): HA 4.121 4.121 4.350 -0.229 RESID 63 (E): C 178.265 178.265 178.473 -0.208 RESID 63 (E): CA 58.988 58.988 57.628 1.360 RESID 63 (E): CB 30.924 30.924 30.750 0.174 RESID 64 (T): N 103.005 103.005 114.210 -11.205 RESID 64 (T): HA 4.579 4.579 4.063 0.516 RESID 64 (T): C 175.048 175.048 175.560 -0.512 RESID 64 (T): CA 62.248 62.248 64.157 -1.909 RESID 64 (T): CB 73.620 73.620 69.164 4.456 RESID 65 (G): N 110.471 110.471 110.358 0.113 RESID 65 (G): C 173.734 173.734 173.969 -0.235 RESID 65 (G): CA 45.675 45.675 45.436 0.239 RESID 66 (V): N 119.619 119.619 119.524 0.095 RESID 66 (V): HA 4.160 4.160 4.509 -0.349 RESID 66 (V): C 170.844 170.844 174.966 -4.122 RESID 66 (V): CA 60.981 60.981 61.768 -0.787 RESID 66 (V): CB 31.653 31.653 32.813 -1.160 RESID 67 (R): N 120.403 120.403 126.260 -5.857 RESID 67 (R): HA 5.238 5.238 5.043 0.195 RESID 67 (R): C 173.220 173.220 175.137 -1.917 RESID 67 (R): CA 53.925 53.925 53.418 0.507 RESID 67 (R): CB 33.804 33.804 33.518 0.286 RESID 68 (L): N 126.577 126.577 120.764 5.813 RESID 68 (L): HA 5.459 5.459 5.060 0.399 RESID 68 (L): C 174.636 174.636 175.724 -1.088 RESID 68 (L): CA 54.601 54.601 53.625 0.976 RESID 68 (L): CB 45.216 45.216 43.931 1.285 RESID 69 (I): N 129.905 129.905 121.913 7.992 RESID 69 (I): HA 4.640 4.640 4.906 -0.266 RESID 69 (I): C 173.065 173.065 174.534 -1.469 RESID 69 (I): CA 60.414 60.414 59.749 0.665 RESID 69 (I): CB 40.067 40.067 39.598 0.469 RESID 70 (A): N 133.029 133.029 131.828 1.201 RESID 70 (A): HA 5.036 5.036 4.955 0.081 RESID 70 (A): C 175.375 175.375 175.380 -0.005 RESID 70 (A): CA 49.500 49.500 50.588 -1.088 RESID 70 (A): CB 19.405 19.405 20.571 -1.166 RESID 71 (V): N 123.813 123.813 126.330 -2.517 RESID 71 (V): HA 4.482 4.482 5.414 -0.932 RESID 71 (V): C 174.367 174.367 173.988 0.379 RESID 71 (V): CA 60.779 60.779 58.391 2.388 RESID 71 (V): CB 32.666 32.666 36.252 -3.586 RESID 72 (S): N 122.517 122.517 123.242 -0.725 RESID 72 (S): HA 3.865 3.865 4.596 -0.731 RESID 72 (S): C 176.426 176.426 176.005 0.421 RESID 72 (S): CA 56.172 56.172 56.567 -0.395 RESID 72 (S): CB 62.901 62.901 64.073 -1.171 RESID 73 (I): N 119.576 119.576 115.652 3.924 RESID 73 (I): HA 4.868 4.868 4.288 0.580 RESID 73 (I): C 176.271 176.271 175.246 1.025 RESID 73 (I): CA 60.100 60.100 61.884 -1.784 RESID 73 (I): CB 37.197 37.197 37.882 -0.685 RESID 74 (D): N 123.410 123.410 120.797 2.613 RESID 74 (D): HA 4.199 4.199 4.783 -0.584 RESID 74 (D): C 174.491 174.491 175.878 -1.387 RESID 74 (D): CA 55.760 55.760 53.816 1.944 RESID 74 (D): CB 41.437 41.437 42.867 -1.431 RESID 75 (E): N 120.980 120.980 119.603 1.377 RESID 75 (E): HA 4.682 4.682 4.297 0.385 RESID 75 (E): C 177.980 177.980 178.558 -0.578 RESID 75 (E): CA 55.019 55.019 56.948 -1.929 RESID 75 (E): CB 32.472 32.472 30.534 1.938 RESID 76 (G): N 109.958 109.958 108.171 1.787 RESID 76 (G): C 177.210 177.210 175.714 1.496 RESID 76 (G): CA 46.652 46.652 47.209 -0.557 RESID 77 (Q): N 125.703 125.703 120.814 4.889 RESID 77 (Q): HA 4.196 4.196 4.015 0.181 RESID 77 (Q): C 178.298 178.298 178.575 -0.277 RESID 77 (Q): CA 57.869 57.869 59.112 -1.243 RESID 77 (Q): CB 28.126 28.126 28.382 -0.256 RESID 78 (N): N 117.664 117.664 118.568 -0.904 RESID 78 (N): HA 4.453 4.453 4.497 -0.044 RESID 78 (N): C 177.115 177.115 177.227 -0.112 RESID 78 (N): CA 55.350 55.350 55.887 -0.537 RESID 78 (N): CB 37.864 37.864 37.929 -0.065 RESID 79 (A): N 121.741 121.741 121.698 0.043 RESID 79 (A): HA 3.891 3.891 4.154 -0.263 RESID 79 (A): C 179.621 179.621 178.764 0.857 RESID 79 (A): CA 54.769 54.769 53.788 0.981 RESID 79 (A): CB 18.206 18.206 17.981 0.225 RESID 80 (Q): N 114.342 114.342 118.230 -3.888 RESID 80 (Q): HA 4.210 4.210 4.076 0.134 RESID 80 (Q): C 176.696 176.696 177.177 -0.481 RESID 80 (Q): CA 57.253 57.253 58.403 -1.150 RESID 80 (Q): CB 28.322 28.322 28.505 -0.183 RESID 81 (K): N 116.226 116.226 116.780 -0.554 RESID 81 (K): HA 4.180 4.180 4.322 -0.142 RESID 81 (K): C 177.722 177.722 178.110 -0.388 RESID 81 (K): CA 56.848 56.848 57.499 -0.651 RESID 81 (K): CB 33.048 33.048 32.944 0.104 RESID 82 (V): N 120.163 120.163 120.843 -0.680 RESID 82 (V): HA 3.397 3.397 3.743 -0.346 RESID 82 (V): C 176.247 176.247 177.626 -1.379 RESID 82 (V): CA 67.258 67.258 67.246 0.012 RESID 82 (V): CB 31.085 31.085 31.773 -0.688 RESID 83 (K): N 120.728 120.728 119.142 1.586 RESID 83 (K): HA 4.158 4.158 4.309 -0.151 RESID 83 (K): C 174.594 174.594 175.839 -1.245 RESID 83 (K): CA 61.809 61.809 61.716 0.093 RESID 83 (K): CB 30.317 30.317 30.630 -0.313 RESID 84 (P): HA 4.350 4.350 4.274 0.076 RESID 84 (P): C 179.998 179.998 178.641 1.357 RESID 84 (P): CA 65.813 65.813 65.559 0.254 RESID 84 (P): CB 30.283 30.283 31.435 -1.152 RESID 85 (L): N 120.765 120.765 119.098 1.667 RESID 85 (L): HA 3.918 3.918 3.779 0.139 RESID 85 (L): C 177.888 177.888 178.197 -0.309 RESID 85 (L): CA 58.005 58.005 57.557 0.448 RESID 85 (L): CB 42.101 42.101 40.882 1.219 RESID 86 (A): N 123.670 123.670 121.894 1.776 RESID 86 (A): HA 2.743 2.743 3.312 -0.569 RESID 86 (A): C 179.728 179.728 179.425 0.303 RESID 86 (A): CA 54.774 54.774 55.282 -0.508 RESID 86 (A): CB 19.072 19.072 17.866 1.206 RESID 87 (D): N 117.639 117.639 118.479 -0.840 RESID 87 (D): HA 4.279 4.279 4.276 0.003 RESID 87 (D): C 180.431 180.431 178.858 1.573 RESID 87 (D): CA 56.586 56.586 57.208 -0.622 RESID 87 (D): CB 39.823 39.823 40.552 -0.729 RESID 88 (G): N 108.238 108.238 107.393 0.845 RESID 88 (G): C 175.216 175.216 175.735 -0.519 RESID 88 (G): CA 46.250 46.250 46.365 -0.115 RESID 89 (N): N 115.573 115.573 118.035 -2.462 RESID 89 (N): HA 4.602 4.602 4.583 0.019 RESID 89 (N): C 175.372 175.372 175.342 0.030 RESID 89 (N): CA 53.360 53.360 52.514 0.846 RESID 89 (N): CB 39.822 39.822 38.474 1.348 RESID 90 (G): N 109.618 109.618 107.120 2.498 RESID 90 (G): C 175.095 175.095 174.581 0.514 RESID 90 (G): CA 46.265 46.265 45.137 1.128 RESID 91 (W): N 117.678 117.678 121.469 -3.791 RESID 91 (W): HA 4.209 4.209 4.415 -0.206 RESID 91 (W): C 178.091 178.091 176.312 1.779 RESID 91 (W): CA 55.748 55.748 54.066 1.682 RESID 91 (W): CB 30.235 30.235 27.450 2.785 RESID 92 (E): N 120.230 120.230 125.750 -5.520 RESID 92 (E): HA 4.563 4.563 4.061 0.502 RESID 92 (E): C 176.086 176.086 174.914 1.172 RESID 92 (E): CA 54.856 54.856 55.542 -0.686 RESID 92 (E): CB 29.863 29.863 28.295 1.568 RESID 93 (Y): N 118.809 118.809 116.746 2.063 RESID 93 (Y): HA 4.594 4.594 4.649 -0.055 RESID 93 (Y): C 175.068 175.068 174.963 0.105 RESID 93 (Y): CA 53.914 53.914 55.807 -1.893 RESID 93 (Y): CB 38.532 38.532 40.378 -1.846 RESID 94 (E): N 124.019 124.019 122.218 1.801 RESID 94 (E): HA 4.679 4.679 4.491 0.188 RESID 94 (E): C 175.143 175.143 174.839 0.304 RESID 94 (E): CA 56.550 56.550 55.995 0.555 RESID 94 (E): CB 30.023 30.023 30.211 -0.188 RESID 95 (V): N 128.400 128.400 124.718 3.682 RESID 95 (V): HA 5.525 5.525 4.819 0.706 RESID 95 (V): C 175.119 175.119 174.629 0.490 RESID 95 (V): CA 60.741 60.741 61.569 -0.828 RESID 95 (V): CB 32.775 32.775 33.388 -0.613 RESID 96 (L): N 123.598 123.598 126.287 -2.689 RESID 96 (L): HA 4.937 4.937 4.908 0.029 RESID 96 (L): C 175.463 175.463 175.087 0.376 RESID 96 (L): CA 52.474 52.474 53.737 -1.263 RESID 96 (L): CB 44.256 44.256 45.154 -0.898 RESID 97 (L): N 121.684 121.684 124.237 -2.553 RESID 97 (L): HA 4.648 4.648 4.952 -0.304 RESID 97 (L): C 175.441 175.441 175.639 -0.198 RESID 97 (L): CA 53.821 53.821 53.305 0.516 RESID 97 (L): CB 41.005 41.005 43.347 -2.342 RESID 98 (D): N 129.551 129.551 123.912 5.639 RESID 98 (D): HA 5.379 5.379 4.651 0.728 RESID 98 (D): C 179.146 179.146 176.251 2.895 RESID 98 (D): CA 52.501 52.501 53.437 -0.936 RESID 98 (D): CB 41.467 41.467 42.413 -0.946 RESID 99 (S): N 113.854 113.854 122.367 -8.513 RESID 99 (S): HA 4.478 4.478 4.469 0.009 RESID 99 (S): C 174.906 174.906 175.828 -0.922 RESID 99 (S): CA 60.337 60.337 59.810 0.527 RESID 99 (S): CB 63.159 63.159 63.575 -0.416 RESID 100 (N): N 117.706 117.706 120.343 -2.637 RESID 100 (N): HA 5.128 5.128 4.717 0.411 RESID 100 (N): C 176.301 176.301 175.789 0.512 RESID 100 (N): CA 52.293 52.293 54.496 -2.203 RESID 100 (N): CB 40.019 40.019 39.314 0.705 RESID 101 (G): N 109.370 109.370 106.704 2.666 RESID 101 (G): C 173.961 173.961 173.586 0.375 RESID 101 (G): CA 46.247 46.247 45.626 0.621 RESID 102 (D): N 120.408 120.408 119.510 0.898 RESID 102 (D): HA 4.358 4.358 4.648 -0.290 RESID 102 (D): C 179.226 179.226 177.286 1.940 RESID 102 (D): CA 57.949 57.949 54.730 3.219 RESID 102 (D): CB 41.956 41.956 41.111 0.845 RESID 103 (F): N 128.310 128.310 121.814 6.496 RESID 103 (F): HA 4.740 4.740 4.105 0.635 RESID 103 (F): C 177.159 177.159 176.881 0.278 RESID 103 (F): CA 58.179 58.179 62.129 -3.950 RESID 103 (F): CB 38.377 38.377 39.428 -1.051 RESID 104 (K): N 124.680 124.680 118.489 6.191 RESID 104 (K): HA 3.236 3.236 3.957 -0.721 RESID 104 (K): C 178.501 178.501 178.769 -0.268 RESID 104 (K): CA 59.627 59.627 59.667 -0.040 RESID 104 (K): CB 31.783 31.783 31.712 0.071 RESID 105 (R): N 117.225 117.225 120.209 -2.984 RESID 105 (R): HA 4.161 4.161 4.056 0.105 RESID 105 (R): C 180.709 180.709 178.029 2.680 RESID 105 (R): CA 59.540 59.540 58.658 0.881 RESID 105 (R): CB 30.477 30.477 30.053 0.424 RESID 106 (A): N 123.074 123.074 122.209 0.865 RESID 106 (A): HA 4.147 4.147 3.984 0.163 RESID 106 (A): C 178.968 178.968 179.217 -0.249 RESID 106 (A): CA 54.594 54.594 54.467 0.127 RESID 106 (A): CB 18.287 18.287 18.800 -0.513 RESID 107 (M): N 113.426 113.426 113.894 -0.468 RESID 107 (M): HA 4.282 4.282 4.144 0.138 RESID 107 (M): C 174.904 174.904 176.143 -1.239 RESID 107 (M): CA 53.563 53.563 55.894 -2.331 RESID 107 (M): CB 31.370 31.370 32.651 -1.281 RESID 108 (N): N 117.106 117.106 117.959 -0.853 RESID 108 (N): HA 4.214 4.214 4.425 -0.211 RESID 108 (N): C 174.393 174.393 173.600 0.793 RESID 108 (N): CA 53.938 53.938 53.709 0.229 RESID 108 (N): CB 37.254 37.254 37.701 -0.447 RESID 109 (V): N 119.651 119.651 123.881 -4.230 RESID 109 (V): HA 3.726 3.726 4.271 -0.545 RESID 109 (V): C 175.377 175.377 175.740 -0.363 RESID 109 (V): CA 62.727 62.727 61.467 1.260 RESID 109 (V): CB 31.792 31.792 32.312 -0.520 RESID 110 (S): N 122.808 122.808 123.565 -0.757 RESID 110 (S): HA 4.316 4.316 4.349 -0.033 RESID 110 (S): C 173.382 173.382 174.021 -0.639 RESID 110 (S): CA 57.741 57.741 59.322 -1.581 RESID 110 (S): CB 63.635 63.635 63.743 -0.108 RESID 111 (L): N 123.879 123.879 121.750 2.129 RESID 111 (L): HA 4.345 4.345 4.536 -0.191 RESID 111 (L): C 175.207 175.207 174.834 0.373 RESID 111 (L): CA 55.023 55.023 53.764 1.258 RESID 111 (L): CB 43.342 43.342 44.980 -1.638 RESID 112 (I): N 112.832 112.832 121.714 -8.882 RESID 112 (I): HA 4.614 4.614 4.563 0.051 RESID 112 (I): C 173.913 173.913 174.666 -0.753 RESID 112 (I): CA 57.945 57.945 58.435 -0.491 RESID 112 (I): CB 39.832 39.832 37.728 2.104 RESID 113 (P): HA 4.619 4.619 4.977 -0.358 RESID 113 (P): C 174.724 174.724 175.433 -0.709 RESID 113 (P): CA 62.974 62.974 61.876 1.098 RESID 113 (P): CB 35.464 35.464 33.139 2.325 RESID 114 (A): N 126.123 126.123 121.397 4.726 RESID 114 (A): HA 5.169 5.169 4.823 0.346 RESID 114 (A): C 175.133 175.133 176.083 -0.950 RESID 114 (A): CA 51.816 51.816 50.656 1.160 RESID 114 (A): CB 22.527 22.527 22.098 0.429 RESID 115 (V): N 121.347 121.347 122.419 -1.072 RESID 115 (V): HA 5.587 5.587 5.210 0.377 RESID 115 (V): C 173.506 173.506 174.567 -1.061 RESID 115 (V): CA 60.027 60.027 60.845 -0.818 RESID 115 (V): CB 35.572 35.572 34.267 1.305 RESID 116 (F): N 122.258 122.258 126.949 -4.691 RESID 116 (F): HA 5.625 5.625 5.381 0.244 RESID 116 (F): C 175.842 175.842 175.044 0.798 RESID 116 (F): CA 55.997 55.997 56.429 -0.432 RESID 116 (F): CB 43.024 43.024 42.066 0.958 RESID 117 (I): N 119.538 119.538 124.313 -4.775 RESID 117 (I): HA 5.131 5.131 4.897 0.234 RESID 117 (I): C 174.029 174.029 175.101 -1.072 RESID 117 (I): CA 60.766 60.766 60.573 0.193 RESID 117 (I): CB 40.483 40.483 40.254 0.230 RESID 118 (V): N 128.664 128.664 126.641 2.023 RESID 118 (V): HA 5.015 5.015 4.883 0.132 RESID 118 (V): C 175.865 175.865 176.495 -0.630 RESID 118 (V): CA 59.452 59.452 60.531 -1.079 RESID 118 (V): CB 34.291 34.291 32.691 1.600 RESID 119 (D): N 125.150 125.150 127.986 -2.836 RESID 119 (D): HA 4.425 4.425 4.726 -0.301 RESID 119 (D): C 177.927 177.927 177.561 0.366 RESID 119 (D): CA 52.485 52.485 53.155 -0.670 RESID 119 (D): CB 41.767 41.767 42.080 -0.313 RESID 120 (G): N 105.476 105.476 104.652 0.824 RESID 120 (G): C 173.647 173.647 175.133 -1.486 RESID 120 (G): CA 46.183 46.183 46.529 -0.346 RESID 121 (N): N 116.298 116.298 118.219 -1.921 RESID 121 (N): HA 4.928 4.928 4.597 0.331 RESID 121 (N): C 175.582 175.582 175.359 0.223 RESID 121 (N): CA 52.432 52.432 53.577 -1.145 RESID 121 (N): CB 39.681 39.681 39.567 0.114 RESID 122 (G): N 108.324 108.324 107.476 0.848 RESID 122 (G): C 173.243 173.243 173.335 -0.092 RESID 122 (G): CA 45.825 45.825 45.750 0.075 RESID 123 (K): N 120.318 120.318 119.193 1.125 RESID 123 (K): HA 4.581 4.581 4.856 -0.275 RESID 123 (K): C 176.490 176.490 175.538 0.952 RESID 123 (K): CA 54.680 54.680 53.140 1.540 RESID 123 (K): CB 33.007 33.007 36.034 -3.027 RESID 124 (I): N 124.145 124.145 124.527 -0.382 RESID 124 (I): HA 4.430 4.430 4.427 0.003 RESID 124 (I): C 177.303 177.303 176.666 0.637 RESID 124 (I): CA 62.482 62.482 62.976 -0.494 RESID 124 (I): CB 37.657 37.657 37.339 0.319 RESID 125 (V): N 118.987 118.987 128.724 -9.737 RESID 125 (V): HA 4.653 4.653 4.033 0.620 RESID 125 (V): C 175.155 175.155 174.993 0.162 RESID 125 (V): CA 60.521 60.521 63.285 -2.764 RESID 125 (V): CB 32.977 32.977 33.171 -0.194 RESID 126 (Y): N 122.050 122.050 120.104 1.946 RESID 126 (Y): HA 4.816 4.816 4.705 0.111 RESID 126 (Y): C 172.978 172.978 172.940 0.038 RESID 126 (Y): CA 57.932 57.932 57.046 0.886 RESID 126 (Y): CB 42.882 42.882 41.424 1.458 RESID 127 (N): N 124.458 124.458 126.386 -1.928 RESID 127 (N): HA 5.155 5.155 4.789 0.366 RESID 127 (N): C 172.175 172.175 173.076 -0.901 RESID 127 (N): CA 51.828 51.828 52.218 -0.390 RESID 127 (N): CB 42.736 42.736 40.225 2.511 RESID 128 (H): N 119.649 119.649 127.687 -8.038 RESID 128 (H): HA 4.472 4.472 4.671 -0.199 RESID 128 (H): C 173.291 173.291 173.574 -0.283 RESID 128 (H): CA 55.948 55.948 54.967 0.981 RESID 128 (H): CB 32.510 32.510 32.494 0.016 RESID 129 (T): N 123.076 123.076 119.431 3.645 RESID 129 (T): HA 5.040 5.040 4.236 0.804 RESID 129 (T): C 174.065 174.065 174.224 -0.159 RESID 129 (T): CA 60.620 60.620 61.637 -1.017 RESID 129 (T): CB 70.615 70.615 68.524 2.091 RESID 130 (G): N 109.396 109.396 115.247 -5.851 RESID 130 (G): C 172.612 172.612 173.407 -0.795 RESID 130 (G): CA 43.483 43.483 44.857 -1.374 RESID 131 (Y): N 118.589 118.589 119.195 -0.606 RESID 131 (Y): HA 4.931 4.931 4.542 0.389 RESID 131 (Y): C 173.857 173.857 174.095 -0.238 RESID 131 (Y): CA 58.772 58.772 57.158 1.614 RESID 131 (Y): CB 41.992 41.992 39.367 2.625 RESID 132 (T): N 123.208 123.208 112.806 10.402 RESID 132 (T): HA 4.103 4.103 4.280 -0.177 RESID 132 (T): C 171.416 171.416 174.204 -2.788 RESID 132 (T): CA 59.561 59.561 61.518 -1.957 RESID 132 (T): CB 70.663 70.663 70.495 0.168 RESID 133 (E): N 123.118 123.118 120.767 2.351 RESID 133 (E): HA 3.809 3.809 4.542 -0.733 RESID 133 (E): C 177.347 177.347 176.989 0.358 RESID 133 (E): CA 58.737 58.737 56.711 2.026 RESID 133 (E): CB 29.157 29.157 30.912 -1.754 RESID 134 (G): N 114.665 114.665 109.530 5.135 RESID 134 (G): C 177.490 177.490 175.692 1.798 RESID 134 (G): CA 45.465 45.465 44.722 0.743 RESID 135 (G): N 110.541 110.541 109.880 0.661 RESID 135 (G): C 176.161 176.161 175.414 0.747 RESID 135 (G): CA 46.742 46.742 46.096 0.646 RESID 136 (E): N 123.528 123.528 121.389 2.139 RESID 136 (E): HA 4.413 4.413 3.781 0.632 RESID 136 (E): C 176.984 176.984 178.421 -1.437 RESID 136 (E): CA 58.956 58.956 58.628 0.328 RESID 136 (E): CB 27.378 27.378 29.319 -1.941 RESID 137 (A): N 124.957 124.957 121.444 3.513 RESID 137 (A): HA 4.289 4.289 4.060 0.229 RESID 137 (A): C 180.111 180.111 179.523 0.588 RESID 137 (A): CA 54.647 54.647 55.096 -0.450 RESID 137 (A): CB 18.355 18.355 18.252 0.103 RESID 138 (E): N 115.858 115.858 118.979 -3.121 RESID 138 (E): HA 3.891 3.891 3.914 -0.023 RESID 138 (E): C 178.320 178.320 178.864 -0.544 RESID 138 (E): CA 58.320 58.320 58.763 -0.443 RESID 138 (E): CB 29.997 29.997 29.275 0.722 RESID 139 (L): N 115.828 115.828 120.431 -4.603 RESID 139 (L): HA 3.639 3.639 3.757 -0.118 RESID 139 (L): C 177.861 177.861 178.918 -1.057 RESID 139 (L): CA 56.736 56.736 58.138 -1.402 RESID 139 (L): CB 41.191 41.191 41.630 -0.439 RESID 140 (I): N 115.259 115.259 118.720 -3.461 RESID 140 (I): HA 3.446 3.446 3.058 0.388 RESID 140 (I): C 176.085 176.085 177.097 -1.012 RESID 140 (I): CA 58.843 58.843 63.120 -4.277 RESID 140 (I): CB 36.427 36.427 37.633 -1.206 RESID 141 (K): N 123.581 123.581 120.176 3.405 RESID 141 (K): HA 3.828 3.828 3.737 0.091 RESID 141 (K): C 178.695 178.695 178.646 0.049 RESID 141 (K): CA 60.198 60.198 60.046 0.152 RESID 141 (K): CB 32.514 32.514 32.242 0.272 RESID 142 (K): N 117.930 117.930 118.745 -0.815 RESID 142 (K): HA 4.048 4.048 3.971 0.077 RESID 142 (K): C 178.607 178.607 178.860 -0.253 RESID 142 (K): CA 57.133 57.133 58.471 -1.339 RESID 142 (K): CB 30.271 30.271 31.770 -1.499 RESID 143 (V): N 118.802 118.802 119.250 -0.448 RESID 143 (V): HA 3.320 3.320 3.442 -0.122 RESID 143 (V): C 177.590 177.590 178.321 -0.731 RESID 143 (V): CA 67.448 67.448 66.409 1.039 RESID 143 (V): CB 31.302 31.302 31.207 0.095 RESID 144 (R): N 117.949 117.949 117.845 0.104 RESID 144 (R): HA 3.708 3.708 4.047 -0.339 RESID 144 (R): C 178.924 178.924 178.496 0.428 RESID 144 (R): CA 60.256 60.256 58.597 1.659 RESID 144 (R): CB 30.220 30.220 29.863 0.357 RESID 145 (E): N 118.177 118.177 120.122 -1.945 RESID 145 (E): HA 3.988 3.988 4.060 -0.072 RESID 145 (E): C 178.729 178.729 178.924 -0.195 RESID 145 (E): CA 58.947 58.947 58.794 0.152 RESID 145 (E): CB 29.598 29.598 28.970 0.628 RESID 146 (L): N 118.405 118.405 119.056 -0.651 RESID 146 (L): HA 4.201 4.201 4.032 0.169 RESID 146 (L): C 179.613 179.613 179.101 0.512 RESID 146 (L): CA 56.875 56.875 57.566 -0.691 RESID 146 (L): CB 42.336 42.336 41.764 0.572 RESID 147 (V): N 114.804 114.804 116.447 -1.643 RESID 147 (V): HA 4.144 4.144 3.621 0.523 RESID 147 (V): C 177.093 177.093 177.354 -0.261 RESID 147 (V): CA 63.374 63.374 65.671 -2.297 RESID 147 (V): CB 32.008 32.008 31.235 0.773 RESID 148 (K): N 121.535 121.535 118.374 3.161 RESID 148 (K): HA 4.152 4.152 4.000 0.152 RESID 148 (K): C 177.623 177.623 178.619 -0.996 RESID 148 (K): CA 57.966 57.966 58.730 -0.764 RESID 148 (K): CB 32.445 32.445 32.370 0.075 RESID 149 (E): N 119.742 119.742 117.412 2.330 RESID 149 (E): HA 4.235 4.235 4.204 0.031 RESID 149 (E): C 177.424 177.424 177.823 -0.399 RESID 149 (E): CA 57.211 57.211 57.786 -0.575 RESID 149 (E): CB 29.753 29.753 30.021 -0.268 RESID 150 (G): N 108.215 108.215 107.483 0.732 RESID 150 (G): C 174.247 174.247 175.756 -1.509 RESID 150 (G): CA 45.477 45.477 45.894 -0.417 RESID 151 (H): N 117.714 117.714 120.879 -3.165 RESID 151 (H): C 174.561 174.561 175.287 -0.726 RESID 151 (H): CA 55.467 55.467 58.198 -2.731 RESID 151 (H): CB 28.982 28.982 28.541 0.441 RESID 155 (H): HA 4.652 4.652 4.816 -0.164 RESID 155 (H): C 173.557 173.557 175.352 -1.795 RESID 155 (H): CA 55.602 55.602 55.361 0.241 RESID 155 (H): CB 29.486 29.486 30.389 -0.903 N HA C CA CB H RESID 6 (Y): -3.095 0.059 -1.806 -3.512 0.196 ----- RESID 7 (A): 7.779 -0.024 0.909 -0.201 -0.285 ----- RESID 8 (Q): ----- 0.644 1.763 -1.769 2.743 ----- RESID 9 (L): 1.081 -0.327 -0.415 1.352 -0.899 ----- RESID 10 (P): ----- 0.019 -1.010 -0.005 0.387 ----- RESID 11 (A): 0.163 -0.059 -1.711 0.041 0.799 ----- RESID 12 (V): 1.848 -0.086 -1.059 -0.023 -0.234 ----- RESID 13 (S): -1.523 0.572 -0.207 -1.809 0.749 ----- RESID 14 (L): 0.377 0.341 -0.259 0.326 -0.256 ----- RESID 15 (K): -1.079 0.447 1.683 0.349 0.518 ----- RESID 16 (N): -7.329 0.185 1.652 -0.930 -0.869 ----- RESID 17 (I): -2.567 0.293 -0.013 0.526 0.961 ----- RESID 18 (E): -0.107 0.291 -0.648 -0.538 -0.493 ----- RESID 19 (G): -0.807 ----- 0.882 -0.095 ----- ----- RESID 20 (K): 2.593 -0.088 0.309 0.673 -0.937 ----- RESID 21 (T): -3.386 -0.228 -0.083 0.670 -0.002 ----- RESID 22 (V): 4.745 -0.394 -0.608 1.508 1.291 ----- RESID 23 (Q): -2.273 0.034 1.357 -1.478 -0.740 ----- RESID 24 (T): -0.924 -0.519 -2.200 -0.181 -0.440 ----- RESID 25 (N): -6.898 -0.070 -0.985 -1.297 -2.357 ----- RESID 26 (K): 2.136 -0.289 0.209 -1.432 -0.601 ----- RESID 27 (L): -1.687 -0.128 0.428 0.320 -0.634 ----- RESID 28 (E): -6.922 -0.047 0.198 0.399 0.643 ----- RESID 29 (N): -0.968 0.492 -0.138 -3.041 -0.784 ----- RESID 30 (A): 3.877 -0.281 0.808 0.651 -1.287 ----- RESID 31 (G): -1.586 ----- 0.029 0.416 ----- ----- RESID 32 (K): 0.257 0.057 -0.469 0.393 -1.858 ----- RESID 33 (P): ----- 0.028 -1.407 0.570 -0.001 ----- RESID 34 (M): 0.054 -0.245 -0.729 -0.689 -0.271 ----- RESID 35 (I): 1.025 -0.268 -0.641 -0.386 0.028 ----- RESID 36 (I): -1.677 0.416 -0.523 -0.961 1.190 ----- RESID 37 (S): -1.656 0.204 0.346 -1.355 1.218 ----- RESID 38 (F): 1.571 0.431 0.467 -0.009 2.019 ----- RESID 39 (F): -0.268 0.536 -2.310 0.460 3.081 ----- RESID 40 (A): -2.342 -0.099 0.772 0.948 2.408 ----- RESID 41 (T): -0.147 -0.264 -0.714 2.278 1.417 ----- RESID 42 (N): -7.558 0.365 0.576 -2.636 -0.631 ----- RESID 43 (C): -0.377 0.089 2.005 0.436 -4.198 ----- RESID 44 (K): 7.939 -0.491 0.107 4.481 -3.141 ----- RESID 45 (P): ----- 0.028 0.874 1.790 0.494 ----- RESID 46 (C): -3.687 -0.149 1.663 2.764 1.624 ----- RESID 47 (L): -3.875 -0.550 3.693 4.135 0.523 ----- RESID 48 (R): -2.461 0.100 0.597 -1.889 -0.866 ----- RESID 49 (E): 1.103 -0.631 -0.915 0.043 -1.969 ----- RESID 50 (L): -5.036 -0.178 1.150 0.113 -0.330 ----- RESID 51 (K): 2.669 0.393 -1.456 -0.306 0.181 ----- RESID 52 (A): 1.911 -0.059 1.987 0.299 -0.872 ----- RESID 53 (I): -2.929 0.087 -0.811 -0.235 0.921 ----- RESID 54 (Q): 3.298 -0.425 -0.790 0.342 -1.156 ----- RESID 55 (E): -2.456 -0.130 -0.728 -0.067 0.030 ----- RESID 56 (V): -4.870 0.202 0.305 -0.029 2.500 ----- RESID 57 (Y): 0.272 -0.135 0.020 -2.095 0.242 ----- RESID 58 (A): -1.034 0.169 1.002 -0.156 -0.487 ----- RESID 59 (D): -0.619 0.070 0.472 -0.598 -1.011 ----- RESID 60 (W): 1.782 0.076 2.459 0.471 0.648 ----- RESID 61 (Q): 4.933 -0.202 0.154 2.546 2.048 ----- RESID 62 (D): 1.154 -0.054 0.239 0.553 -0.090 ----- RESID 63 (E): -1.566 -0.229 -0.208 1.360 0.174 ----- RESID 64 (T): -11.205 0.516 -0.512 -1.909 4.456 ----- RESID 65 (G): 0.113 ----- -0.235 0.239 ----- ----- RESID 66 (V): 0.095 -0.349 -4.122 -0.787 -1.160 ----- RESID 67 (R): -5.857 0.195 -1.917 0.507 0.286 ----- RESID 68 (L): 5.813 0.399 -1.088 0.976 1.285 ----- RESID 69 (I): 7.992 -0.266 -1.469 0.665 0.469 ----- RESID 70 (A): 1.201 0.081 -0.005 -1.088 -1.166 ----- RESID 71 (V): -2.517 -0.932 0.379 2.388 -3.586 ----- RESID 72 (S): -0.725 -0.731 0.421 -0.395 -1.171 ----- RESID 73 (I): 3.924 0.580 1.025 -1.784 -0.685 ----- RESID 74 (D): 2.613 -0.584 -1.387 1.944 -1.431 ----- RESID 75 (E): 1.377 0.385 -0.578 -1.929 1.938 ----- RESID 76 (G): 1.787 ----- 1.496 -0.557 ----- ----- RESID 77 (Q): 4.889 0.181 -0.277 -1.243 -0.256 ----- RESID 78 (N): -0.904 -0.044 -0.112 -0.537 -0.065 ----- RESID 79 (A): 0.043 -0.263 0.857 0.981 0.225 ----- RESID 80 (Q): -3.888 0.134 -0.481 -1.150 -0.183 ----- RESID 81 (K): -0.554 -0.142 -0.388 -0.651 0.104 ----- RESID 82 (V): -0.680 -0.346 -1.379 0.012 -0.688 ----- RESID 83 (K): 1.586 -0.151 -1.245 0.093 -0.313 ----- RESID 84 (P): ----- 0.076 1.357 0.254 -1.152 ----- RESID 85 (L): 1.667 0.139 -0.309 0.448 1.219 ----- RESID 86 (A): 1.776 -0.569 0.303 -0.508 1.206 ----- RESID 87 (D): -0.840 0.003 1.573 -0.622 -0.729 ----- RESID 88 (G): 0.845 ----- -0.519 -0.115 ----- ----- RESID 89 (N): -2.462 0.019 0.030 0.846 1.348 ----- RESID 90 (G): 2.498 ----- 0.514 1.128 ----- ----- RESID 91 (W): -3.791 -0.206 1.779 1.682 2.785 ----- RESID 92 (E): -5.520 0.502 1.172 -0.686 1.568 ----- RESID 93 (Y): 2.063 -0.055 0.105 -1.893 -1.846 ----- RESID 94 (E): 1.801 0.188 0.304 0.555 -0.188 ----- RESID 95 (V): 3.682 0.706 0.490 -0.828 -0.613 ----- RESID 96 (L): -2.689 0.029 0.376 -1.263 -0.898 ----- RESID 97 (L): -2.553 -0.304 -0.198 0.516 -2.342 ----- RESID 98 (D): 5.639 0.728 2.895 -0.936 -0.946 ----- RESID 99 (S): -8.513 0.009 -0.922 0.527 -0.416 ----- RESID 100 (N): -2.637 0.411 0.512 -2.203 0.705 ----- RESID 101 (G): 2.666 ----- 0.375 0.621 ----- ----- RESID 102 (D): 0.898 -0.290 1.940 3.219 0.845 ----- RESID 103 (F): 6.496 0.635 0.278 -3.950 -1.051 ----- RESID 104 (K): 6.191 -0.721 -0.268 -0.040 0.071 ----- RESID 105 (R): -2.984 0.105 2.680 0.881 0.424 ----- RESID 106 (A): 0.865 0.163 -0.249 0.127 -0.513 ----- RESID 107 (M): -0.468 0.138 -1.239 -2.331 -1.281 ----- RESID 108 (N): -0.853 -0.211 0.793 0.229 -0.447 ----- RESID 109 (V): -4.230 -0.545 -0.363 1.260 -0.520 ----- RESID 110 (S): -0.757 -0.033 -0.639 -1.581 -0.108 ----- RESID 111 (L): 2.129 -0.191 0.373 1.258 -1.638 ----- RESID 112 (I): -8.882 0.051 -0.753 -0.491 2.104 ----- RESID 113 (P): ----- -0.358 -0.709 1.098 2.325 ----- RESID 114 (A): 4.726 0.346 -0.950 1.160 0.429 ----- RESID 115 (V): -1.072 0.377 -1.061 -0.818 1.305 ----- RESID 116 (F): -4.691 0.244 0.798 -0.432 0.958 ----- RESID 117 (I): -4.775 0.234 -1.072 0.193 0.230 ----- RESID 118 (V): 2.023 0.132 -0.630 -1.079 1.600 ----- RESID 119 (D): -2.836 -0.301 0.366 -0.670 -0.313 ----- RESID 120 (G): 0.824 ----- -1.486 -0.346 ----- ----- RESID 121 (N): -1.921 0.331 0.223 -1.145 0.114 ----- RESID 122 (G): 0.848 ----- -0.092 0.075 ----- ----- RESID 123 (K): 1.125 -0.275 0.952 1.540 -3.027 ----- RESID 124 (I): -0.382 0.003 0.637 -0.494 0.319 ----- RESID 125 (V): -9.737 0.620 0.162 -2.764 -0.194 ----- RESID 126 (Y): 1.946 0.111 0.038 0.886 1.458 ----- RESID 127 (N): -1.928 0.366 -0.901 -0.390 2.511 ----- RESID 128 (H): -8.038 -0.199 -0.283 0.981 0.016 ----- RESID 129 (T): 3.645 0.804 -0.159 -1.017 2.091 ----- RESID 130 (G): -5.851 ----- -0.795 -1.374 ----- ----- RESID 131 (Y): -0.606 0.389 -0.238 1.614 2.625 ----- RESID 132 (T): 10.402 -0.177 -2.788 -1.957 0.168 ----- RESID 133 (E): 2.351 -0.733 0.358 2.026 -1.754 ----- RESID 134 (G): 5.135 ----- 1.798 0.743 ----- ----- RESID 135 (G): 0.661 ----- 0.747 0.646 ----- ----- RESID 136 (E): 2.139 0.632 -1.437 0.328 -1.941 ----- RESID 137 (A): 3.513 0.229 0.588 -0.450 0.103 ----- RESID 138 (E): -3.121 -0.023 -0.544 -0.443 0.722 ----- RESID 139 (L): -4.603 -0.118 -1.057 -1.402 -0.439 ----- RESID 140 (I): -3.461 0.388 -1.012 -4.277 -1.206 ----- RESID 141 (K): 3.405 0.091 0.049 0.152 0.272 ----- RESID 142 (K): -0.815 0.077 -0.253 -1.339 -1.499 ----- RESID 143 (V): -0.448 -0.122 -0.731 1.039 0.095 ----- RESID 144 (R): 0.104 -0.339 0.428 1.659 0.357 ----- RESID 145 (E): -1.945 -0.072 -0.195 0.152 0.628 ----- RESID 146 (L): -0.651 0.169 0.512 -0.691 0.572 ----- RESID 147 (V): -1.643 0.523 -0.261 -2.297 0.773 ----- RESID 148 (K): 3.161 0.152 -0.996 -0.764 0.075 ----- RESID 149 (E): 2.330 0.031 -0.399 -0.575 -0.268 ----- RESID 150 (G): 0.732 ----- -1.509 -0.417 ----- ----- RESID 151 (H): -3.165 ----- -0.726 -2.731 0.441 ----- RESID 155 (H): ----- -0.164 -1.795 0.241 -0.903 ----- DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 141 Average Difference: 0.359 +/- 3.674 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 147 Average Difference: -0.042 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 148 Average Difference: 0.043 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 148 Average Difference: 0.125 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 135 Average Difference: -0.057 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 115.389 -0.448 RESID 5 (T): HA 4.198 4.198 4.330 -0.132 RESID 5 (T): C 174.003 174.003 172.821 1.182 RESID 5 (T): CA 61.656 61.656 62.020 -0.364 RESID 5 (T): CB 69.504 69.504 69.443 0.061 RESID 6 (Y): N 122.062 122.062 122.557 -0.495 RESID 6 (Y): HA 4.728 4.728 5.036 -0.308 RESID 6 (Y): C 175.518 175.518 174.808 0.710 RESID 6 (Y): CA 57.113 57.113 58.015 -0.902 RESID 6 (Y): CB 39.272 39.272 40.650 -1.378 RESID 7 (A): N 124.450 124.450 120.270 4.180 RESID 7 (A): HA 4.423 4.423 4.697 -0.274 RESID 7 (A): C 176.982 176.982 176.356 0.626 RESID 7 (A): CA 52.262 52.262 51.514 0.748 RESID 7 (A): CB 19.732 19.732 20.446 -0.714 RESID 8 (Q): HA 4.696 4.696 3.974 0.722 RESID 8 (Q): C 175.508 175.508 174.266 1.242 RESID 8 (Q): CA 54.588 54.588 56.699 -2.111 RESID 8 (Q): CB 29.593 29.593 27.080 2.513 RESID 9 (L): N 122.487 122.487 119.682 2.805 RESID 9 (L): HA 4.474 4.474 4.749 -0.275 RESID 9 (L): C 174.640 174.640 174.869 -0.229 RESID 9 (L): CA 53.028 53.028 51.428 1.601 RESID 9 (L): CB 42.414 42.414 43.088 -0.674 RESID 10 (P): HA 4.472 4.472 4.337 0.135 RESID 10 (P): C 174.783 174.783 175.727 -0.944 RESID 10 (P): CA 62.210 62.210 62.663 -0.453 RESID 10 (P): CB 32.821 32.821 32.307 0.513 RESID 11 (A): N 124.416 124.416 125.053 -0.637 RESID 11 (A): HA 4.224 4.224 4.249 -0.025 RESID 11 (A): C 174.909 174.909 176.706 -1.797 RESID 11 (A): CA 52.203 52.203 52.336 -0.133 RESID 11 (A): CB 18.839 18.839 18.188 0.651 RESID 12 (V): N 125.077 125.077 123.857 1.220 RESID 12 (V): HA 4.223 4.223 4.319 -0.096 RESID 12 (V): C 174.158 174.158 175.182 -1.024 RESID 12 (V): CA 60.890 60.890 61.038 -0.148 RESID 12 (V): CB 35.093 35.093 35.586 -0.493 RESID 13 (S): N 121.215 121.215 122.198 -0.983 RESID 13 (S): HA 5.237 5.237 4.841 0.396 RESID 13 (S): C 173.359 173.359 173.973 -0.614 RESID 13 (S): CA 57.182 57.182 58.249 -1.067 RESID 13 (S): CB 63.568 63.568 62.950 0.618 RESID 14 (L): N 125.354 125.354 124.801 0.553 RESID 14 (L): HA 4.894 4.894 4.639 0.255 RESID 14 (L): C 175.011 175.011 175.536 -0.525 RESID 14 (L): CA 53.484 53.484 53.400 0.084 RESID 14 (L): CB 44.239 44.239 44.997 -0.758 RESID 15 (K): N 118.560 118.560 118.966 -0.406 RESID 15 (K): HA 5.383 5.383 5.136 0.247 RESID 15 (K): C 176.965 176.965 176.475 0.490 RESID 15 (K): CA 54.561 54.561 53.800 0.761 RESID 15 (K): CB 35.204 35.204 34.119 1.085 RESID 16 (N): N 116.960 116.960 121.289 -4.329 RESID 16 (N): HA 5.680 5.680 5.049 0.631 RESID 16 (N): C 179.104 179.104 177.732 1.372 RESID 16 (N): CA 50.405 50.405 51.321 -0.916 RESID 16 (N): CB 40.083 40.083 39.639 0.444 RESID 17 (I): N 111.601 111.601 112.978 -1.377 RESID 17 (I): HA 4.190 4.190 4.014 0.176 RESID 17 (I): C 176.273 176.273 176.219 0.054 RESID 17 (I): CA 64.251 64.251 63.257 0.994 RESID 17 (I): CB 38.499 38.499 37.270 1.229 RESID 18 (E): N 118.992 118.992 119.720 -0.728 RESID 18 (E): HA 4.503 4.503 4.251 0.252 RESID 18 (E): C 176.758 176.758 177.229 -0.471 RESID 18 (E): CA 55.977 55.977 56.031 -0.054 RESID 18 (E): CB 29.435 29.435 30.520 -1.085 RESID 19 (G): N 107.086 107.086 107.949 -0.863 RESID 19 (G): C 174.212 174.212 173.640 0.572 RESID 19 (G): CA 45.220 45.220 45.111 0.109 RESID 20 (K): N 122.194 122.194 121.132 1.062 RESID 20 (K): HA 4.441 4.441 4.595 -0.154 RESID 20 (K): C 176.018 176.018 175.886 0.132 RESID 20 (K): CA 54.990 54.990 54.630 0.360 RESID 20 (K): CB 33.152 33.152 34.618 -1.466 RESID 21 (T): N 119.472 119.472 121.732 -2.260 RESID 21 (T): HA 4.480 4.480 4.753 -0.273 RESID 21 (T): C 173.994 173.994 174.138 -0.144 RESID 21 (T): CA 63.904 63.904 63.273 0.631 RESID 21 (T): CB 69.032 69.032 69.012 0.020 RESID 22 (V): N 129.625 129.625 124.826 4.799 RESID 22 (V): HA 4.157 4.157 4.555 -0.398 RESID 22 (V): C 173.673 173.673 174.277 -0.604 RESID 22 (V): CA 61.070 61.070 59.630 1.440 RESID 22 (V): CB 35.139 35.139 33.914 1.225 RESID 23 (Q): N 123.684 123.684 126.273 -2.589 RESID 23 (Q): HA 5.055 5.055 5.053 0.002 RESID 23 (Q): C 179.045 179.045 177.939 1.106 RESID 23 (Q): CA 53.588 53.588 55.050 -1.462 RESID 23 (Q): CB 29.296 29.296 29.984 -0.688 RESID 24 (T): N 117.201 117.201 118.213 -1.012 RESID 24 (T): HA 3.470 3.470 4.023 -0.553 RESID 24 (T): C 174.482 174.482 176.322 -1.840 RESID 24 (T): CA 65.770 65.770 65.519 0.251 RESID 24 (T): CB 68.375 68.375 68.713 -0.339 RESID 25 (N): N 113.441 113.441 118.852 -5.411 RESID 25 (N): HA 4.501 4.501 4.561 -0.060 RESID 25 (N): C 174.968 174.968 175.224 -0.256 RESID 25 (N): CA 54.142 54.142 54.013 0.129 RESID 25 (N): CB 35.940 35.940 38.250 -2.310 RESID 26 (K): N 118.724 118.724 115.771 2.953 RESID 26 (K): HA 4.321 4.321 4.455 -0.134 RESID 26 (K): C 176.470 176.470 175.622 0.848 RESID 26 (K): CA 54.116 54.116 54.884 -0.768 RESID 26 (K): CB 31.801 31.801 32.307 -0.506 RESID 27 (L): N 122.384 122.384 123.757 -1.373 RESID 27 (L): HA 4.315 4.315 4.624 -0.309 RESID 27 (L): C 175.735 175.735 175.079 0.656 RESID 27 (L): CA 55.190 55.190 54.299 0.891 RESID 27 (L): CB 42.438 42.438 43.923 -1.485 RESID 28 (E): N 118.714 118.714 124.727 -6.013 RESID 28 (E): HA 4.654 4.654 4.617 0.037 RESID 28 (E): C 175.004 175.004 174.812 0.192 RESID 28 (E): CA 55.033 55.033 54.952 0.081 RESID 28 (E): CB 32.471 32.471 32.373 0.098 RESID 29 (N): N 118.958 118.958 119.611 -0.653 RESID 29 (N): HA 5.039 5.039 4.621 0.418 RESID 29 (N): C 175.106 175.106 175.275 -0.169 RESID 29 (N): CA 52.172 52.172 54.723 -2.551 RESID 29 (N): CB 39.065 39.065 39.403 -0.338 RESID 30 (A): N 122.943 122.943 119.447 3.496 RESID 30 (A): HA 4.118 4.118 4.351 -0.233 RESID 30 (A): C 177.089 177.089 176.346 0.743 RESID 30 (A): CA 53.000 53.000 52.232 0.768 RESID 30 (A): CB 17.193 17.193 18.691 -1.498 RESID 31 (G): N 104.221 104.221 105.958 -1.737 RESID 31 (G): C 174.353 174.353 173.330 1.023 RESID 31 (G): CA 45.678 45.678 45.511 0.168 RESID 32 (K): N 121.270 121.270 120.131 1.139 RESID 32 (K): HA 4.887 4.887 4.827 0.060 RESID 32 (K): C 174.197 174.197 174.835 -0.638 RESID 32 (K): CA 53.231 53.231 52.680 0.551 RESID 32 (K): CB 30.987 30.987 32.784 -1.797 RESID 33 (P): HA 4.676 4.676 4.419 0.257 RESID 33 (P): C 174.627 174.627 176.316 -1.689 RESID 33 (P): CA 63.060 63.060 63.017 0.043 RESID 33 (P): CB 32.887 32.887 32.363 0.524 RESID 34 (M): N 116.539 116.539 118.189 -1.650 RESID 34 (M): HA 5.257 5.257 5.370 -0.113 RESID 34 (M): C 174.180 174.180 174.871 -0.691 RESID 34 (M): CA 54.260 54.260 55.063 -0.803 RESID 34 (M): CB 38.346 38.346 38.444 -0.098 RESID 35 (I): N 121.194 121.194 120.833 0.361 RESID 35 (I): HA 4.940 4.940 5.321 -0.381 RESID 35 (I): C 174.248 174.248 175.203 -0.955 RESID 35 (I): CA 59.828 59.828 60.000 -0.172 RESID 35 (I): CB 41.280 41.280 41.534 -0.254 RESID 36 (I): N 127.373 127.373 128.835 -1.462 RESID 36 (I): HA 5.200 5.200 4.685 0.515 RESID 36 (I): C 175.165 175.165 175.862 -0.697 RESID 36 (I): CA 59.667 59.667 60.954 -1.287 RESID 36 (I): CB 40.323 40.323 39.105 1.218 RESID 37 (S): N 121.610 121.610 123.122 -1.512 RESID 37 (S): HA 5.641 5.641 5.181 0.460 RESID 37 (S): C 174.154 174.154 173.770 0.384 RESID 37 (S): CA 56.105 56.105 57.532 -1.427 RESID 37 (S): CB 65.770 65.770 64.167 1.603 RESID 38 (F): N 127.399 127.399 126.481 0.918 RESID 38 (F): HA 5.611 5.611 4.953 0.658 RESID 38 (F): C 176.193 176.193 175.568 0.625 RESID 38 (F): CA 57.822 57.822 58.362 -0.540 RESID 38 (F): CB 41.772 41.772 39.195 2.577 RESID 39 (F): N 121.140 121.140 121.809 -0.669 RESID 39 (F): HA 5.665 5.665 5.130 0.535 RESID 39 (F): C 170.599 170.599 173.073 -2.474 RESID 39 (F): CA 55.882 55.882 54.965 0.917 RESID 39 (F): CB 44.802 44.802 41.682 3.120 RESID 40 (A): N 118.751 118.751 122.503 -3.752 RESID 40 (A): HA 4.700 4.700 4.440 0.260 RESID 40 (A): C 178.955 178.955 178.980 -0.025 RESID 40 (A): CA 50.903 50.903 51.856 -0.953 RESID 40 (A): CB 23.212 23.212 19.917 3.295 RESID 41 (T): N 114.549 114.549 116.053 -1.504 RESID 41 (T): HA 3.962 3.962 4.070 -0.108 RESID 41 (T): C 174.103 174.103 174.731 -0.628 RESID 41 (T): CA 65.436 65.436 65.537 -0.101 RESID 41 (T): CB 69.548 69.548 68.963 0.585 RESID 42 (N): N 114.680 114.680 116.688 -2.008 RESID 42 (N): HA 4.836 4.836 4.873 -0.037 RESID 42 (N): C 174.368 174.368 173.988 0.380 RESID 42 (N): CA 51.669 51.669 51.912 -0.243 RESID 42 (N): CB 37.433 37.433 37.481 -0.048 RESID 43 (C): N 120.986 120.986 120.221 0.765 RESID 43 (C): HA 4.911 4.911 4.658 0.253 RESID 43 (C): C 174.842 174.842 174.125 0.717 RESID 43 (C): CA 57.422 57.422 57.870 -0.448 RESID 43 (C): CB 27.235 27.235 29.992 -2.757 RESID 44 (K): N 128.940 128.940 124.742 4.198 RESID 44 (K): HA 4.157 4.157 4.693 -0.536 RESID 44 (K): C 176.206 176.206 176.368 -0.162 RESID 44 (K): CA 62.084 62.084 58.534 3.550 RESID 44 (K): CB 29.683 29.683 31.509 -1.826 RESID 45 (P): HA 4.393 4.393 4.373 0.020 RESID 45 (P): C 178.595 178.595 177.155 1.440 RESID 45 (P): CA 66.743 66.743 64.867 1.876 RESID 45 (P): CB 31.915 31.915 31.158 0.757 RESID 46 (C): N 110.156 110.156 114.762 -4.606 RESID 46 (C): HA 4.141 4.141 4.370 -0.229 RESID 46 (C): C 176.624 176.624 175.422 1.202 RESID 46 (C): CA 62.413 62.413 59.770 2.643 RESID 46 (C): CB 28.616 28.616 27.792 0.824 RESID 47 (L): N 119.607 119.607 122.524 -2.917 RESID 47 (L): HA 4.037 4.037 4.458 -0.421 RESID 47 (L): C 179.949 179.949 176.505 3.444 RESID 47 (L): CA 57.560 57.560 53.910 3.650 RESID 47 (L): CB 40.141 40.141 39.494 0.647 RESID 48 (R): N 120.141 120.141 121.725 -1.584 RESID 48 (R): HA 4.060 4.060 3.984 0.076 RESID 48 (R): C 178.718 178.718 178.143 0.575 RESID 48 (R): CA 59.030 59.030 59.295 -0.265 RESID 48 (R): CB 29.563 29.563 29.810 -0.247 RESID 49 (E): N 120.590 120.590 118.912 1.678 RESID 49 (E): HA 3.322 3.322 4.193 -0.871 RESID 49 (E): C 177.497 177.497 178.191 -0.694 RESID 49 (E): CA 59.449 59.449 59.581 -0.132 RESID 49 (E): CB 26.739 26.739 28.799 -2.060 RESID 50 (L): N 116.601 116.601 120.720 -4.119 RESID 50 (L): HA 3.590 3.590 3.794 -0.204 RESID 50 (L): C 179.717 179.717 178.533 1.184 RESID 50 (L): CA 57.860 57.860 57.735 0.125 RESID 50 (L): CB 41.009 41.009 41.407 -0.398 RESID 51 (K): N 122.801 122.801 119.571 3.230 RESID 51 (K): HA 4.392 4.392 3.837 0.555 RESID 51 (K): C 177.296 177.296 178.686 -1.390 RESID 51 (K): CA 58.552 58.552 59.937 -1.385 RESID 51 (K): CB 32.238 32.238 32.417 -0.179 RESID 52 (A): N 123.142 123.142 121.883 1.259 RESID 52 (A): HA 4.076 4.076 4.120 -0.044 RESID 52 (A): C 181.819 181.819 179.926 1.893 RESID 52 (A): CA 55.114 55.114 54.825 0.289 RESID 52 (A): CB 17.495 17.495 18.557 -1.062 RESID 53 (I): N 115.928 115.928 118.458 -2.530 RESID 53 (I): HA 3.003 3.003 3.018 -0.015 RESID 53 (I): C 176.831 176.831 177.710 -0.879 RESID 53 (I): CA 64.313 64.313 64.274 0.039 RESID 53 (I): CB 38.145 38.145 37.266 0.879 RESID 54 (Q): N 122.246 122.246 119.373 2.873 RESID 54 (Q): HA 3.582 3.582 4.043 -0.461 RESID 54 (Q): C 178.015 178.015 178.864 -0.849 RESID 54 (Q): CA 59.441 59.441 58.543 0.898 RESID 54 (Q): CB 27.434 27.434 28.277 -0.843 RESID 55 (E): N 114.946 114.946 118.179 -3.233 RESID 55 (E): HA 4.064 4.064 4.221 -0.157 RESID 55 (E): C 177.541 177.541 178.065 -0.524 RESID 55 (E): CA 58.736 58.736 58.818 -0.082 RESID 55 (E): CB 29.914 29.914 30.228 -0.314 RESID 56 (V): N 107.956 107.956 113.998 -6.042 RESID 56 (V): HA 4.623 4.623 4.388 0.235 RESID 56 (V): C 175.949 175.949 176.119 -0.170 RESID 56 (V): CA 60.472 60.472 60.921 -0.449 RESID 56 (V): CB 33.482 33.482 31.031 2.451 RESID 57 (Y): N 124.202 124.202 124.387 -0.185 RESID 57 (Y): HA 3.647 3.647 3.819 -0.172 RESID 57 (Y): C 176.660 176.660 176.127 0.533 RESID 57 (Y): CA 60.783 60.783 62.633 -1.850 RESID 57 (Y): CB 38.649 38.649 38.069 0.580 RESID 58 (A): N 119.802 119.802 120.358 -0.556 RESID 58 (A): HA 4.088 4.088 3.849 0.239 RESID 58 (A): C 180.596 180.596 179.260 1.336 RESID 58 (A): CA 55.189 55.189 54.856 0.333 RESID 58 (A): CB 17.417 17.417 17.968 -0.551 RESID 59 (D): N 118.866 118.866 119.436 -0.570 RESID 59 (D): HA 4.505 4.505 4.492 0.013 RESID 59 (D): C 179.159 179.159 178.533 0.626 RESID 59 (D): CA 57.203 57.203 57.184 0.019 RESID 59 (D): CB 39.640 39.640 40.968 -1.328 RESID 60 (W): N 121.893 121.893 119.663 2.230 RESID 60 (W): HA 4.473 4.473 4.467 0.006 RESID 60 (W): C 181.140 181.140 178.867 2.273 RESID 60 (W): CA 59.403 59.403 58.948 0.455 RESID 60 (W): CB 29.213 29.213 28.781 0.432 RESID 61 (Q): N 121.783 121.783 115.805 5.978 RESID 61 (Q): HA 3.835 3.835 4.172 -0.337 RESID 61 (Q): C 179.025 179.025 178.021 1.004 RESID 61 (Q): CA 60.916 60.916 57.141 3.775 RESID 61 (Q): CB 29.891 29.891 27.981 1.910 RESID 62 (D): N 121.548 121.548 120.865 0.683 RESID 62 (D): HA 4.355 4.355 4.484 -0.129 RESID 62 (D): C 177.472 177.472 176.479 0.993 RESID 62 (D): CA 57.449 57.449 56.655 0.794 RESID 62 (D): CB 41.009 41.009 41.623 -0.614 RESID 63 (E): N 115.417 115.417 116.143 -0.726 RESID 63 (E): HA 4.121 4.121 4.554 -0.433 RESID 63 (E): C 178.265 178.265 174.976 3.289 RESID 63 (E): CA 58.988 58.988 56.212 2.776 RESID 63 (E): CB 30.924 30.924 29.674 1.250 RESID 64 (T): N 103.005 103.005 114.134 -11.129 RESID 64 (T): HA 4.579 4.579 4.448 0.131 RESID 64 (T): C 175.048 175.048 174.295 0.753 RESID 64 (T): CA 62.248 62.248 62.703 -0.455 RESID 64 (T): CB 73.620 73.620 71.477 2.143 RESID 65 (G): N 110.471 110.471 110.692 -0.221 RESID 65 (G): C 173.734 173.734 173.954 -0.220 RESID 65 (G): CA 45.675 45.675 45.602 0.072 RESID 66 (V): N 119.619 119.619 119.586 0.033 RESID 66 (V): HA 4.160 4.160 4.461 -0.301 RESID 66 (V): C 170.844 170.844 175.747 -4.903 RESID 66 (V): CA 60.981 60.981 62.262 -1.281 RESID 66 (V): CB 31.653 31.653 32.555 -0.902 RESID 67 (R): N 120.403 120.403 128.134 -7.731 RESID 67 (R): HA 5.238 5.238 4.996 0.242 RESID 67 (R): C 173.220 173.220 175.257 -2.037 RESID 67 (R): CA 53.925 53.925 53.486 0.439 RESID 67 (R): CB 33.804 33.804 33.713 0.091 RESID 68 (L): N 126.577 126.577 121.884 4.693 RESID 68 (L): HA 5.459 5.459 5.192 0.267 RESID 68 (L): C 174.636 174.636 176.178 -1.542 RESID 68 (L): CA 54.601 54.601 53.601 1.000 RESID 68 (L): CB 45.216 45.216 43.181 2.035 RESID 69 (I): N 129.905 129.905 123.260 6.645 RESID 69 (I): HA 4.640 4.640 4.741 -0.101 RESID 69 (I): C 173.065 173.065 174.904 -1.839 RESID 69 (I): CA 60.414 60.414 60.050 0.364 RESID 69 (I): CB 40.067 40.067 38.357 1.710 RESID 70 (A): N 133.029 133.029 131.871 1.158 RESID 70 (A): HA 5.036 5.036 4.969 0.067 RESID 70 (A): C 175.375 175.375 175.445 -0.070 RESID 70 (A): CA 49.500 49.500 50.653 -1.153 RESID 70 (A): CB 19.405 19.405 20.404 -0.999 RESID 71 (V): N 123.813 123.813 126.148 -2.335 RESID 71 (V): HA 4.482 4.482 5.338 -0.856 RESID 71 (V): C 174.367 174.367 173.980 0.387 RESID 71 (V): CA 60.779 60.779 59.011 1.768 RESID 71 (V): CB 32.666 32.666 36.442 -3.776 RESID 72 (S): N 122.517 122.517 123.177 -0.660 RESID 72 (S): HA 3.865 3.865 4.279 -0.414 RESID 72 (S): C 176.426 176.426 175.694 0.732 RESID 72 (S): CA 56.172 56.172 56.749 -0.577 RESID 72 (S): CB 62.901 62.901 63.999 -1.098 RESID 73 (I): N 119.576 119.576 115.076 4.500 RESID 73 (I): HA 4.868 4.868 4.296 0.572 RESID 73 (I): C 176.271 176.271 174.823 1.448 RESID 73 (I): CA 60.100 60.100 61.278 -1.178 RESID 73 (I): CB 37.197 37.197 37.267 -0.070 RESID 74 (D): N 123.410 123.410 120.533 2.877 RESID 74 (D): HA 4.199 4.199 4.802 -0.603 RESID 74 (D): C 174.491 174.491 175.317 -0.826 RESID 74 (D): CA 55.760 55.760 52.031 3.729 RESID 74 (D): CB 41.437 41.437 43.799 -2.362 RESID 75 (E): N 120.980 120.980 117.558 3.422 RESID 75 (E): HA 4.682 4.682 4.510 0.172 RESID 75 (E): C 177.980 177.980 177.831 0.149 RESID 75 (E): CA 55.019 55.019 55.559 -0.540 RESID 75 (E): CB 32.472 32.472 31.381 1.091 RESID 76 (G): N 109.958 109.958 108.476 1.482 RESID 76 (G): C 177.210 177.210 175.706 1.504 RESID 76 (G): CA 46.652 46.652 47.560 -0.908 RESID 77 (Q): N 125.703 125.703 120.371 5.332 RESID 77 (Q): HA 4.196 4.196 4.103 0.093 RESID 77 (Q): C 178.298 178.298 177.690 0.608 RESID 77 (Q): CA 57.869 57.869 58.558 -0.689 RESID 77 (Q): CB 28.126 28.126 27.014 1.112 RESID 78 (N): N 117.664 117.664 119.311 -1.647 RESID 78 (N): HA 4.453 4.453 4.677 -0.224 RESID 78 (N): C 177.115 177.115 177.069 0.046 RESID 78 (N): CA 55.350 55.350 55.306 0.044 RESID 78 (N): CB 37.864 37.864 38.350 -0.486 RESID 79 (A): N 121.741 121.741 122.655 -0.914 RESID 79 (A): HA 3.891 3.891 4.240 -0.349 RESID 79 (A): C 179.621 179.621 179.900 -0.279 RESID 79 (A): CA 54.769 54.769 54.130 0.639 RESID 79 (A): CB 18.206 18.206 18.085 0.121 RESID 80 (Q): N 114.342 114.342 118.299 -3.957 RESID 80 (Q): HA 4.210 4.210 4.081 0.129 RESID 80 (Q): C 176.696 176.696 177.330 -0.634 RESID 80 (Q): CA 57.253 57.253 58.095 -0.842 RESID 80 (Q): CB 28.322 28.322 28.193 0.129 RESID 81 (K): N 116.226 116.226 117.411 -1.185 RESID 81 (K): HA 4.180 4.180 4.300 -0.120 RESID 81 (K): C 177.722 177.722 178.363 -0.641 RESID 81 (K): CA 56.848 56.848 57.325 -0.477 RESID 81 (K): CB 33.048 33.048 32.847 0.201 RESID 82 (V): N 120.163 120.163 120.705 -0.542 RESID 82 (V): HA 3.397 3.397 3.762 -0.365 RESID 82 (V): C 176.247 176.247 177.704 -1.457 RESID 82 (V): CA 67.258 67.258 66.980 0.278 RESID 82 (V): CB 31.085 31.085 31.855 -0.770 RESID 83 (K): N 120.728 120.728 119.174 1.554 RESID 83 (K): HA 4.158 4.158 4.279 -0.121 RESID 83 (K): C 174.594 174.594 175.904 -1.310 RESID 83 (K): CA 61.809 61.809 61.682 0.127 RESID 83 (K): CB 30.317 30.317 30.506 -0.189 RESID 84 (P): HA 4.350 4.350 4.228 0.122 RESID 84 (P): C 179.998 179.998 178.271 1.727 RESID 84 (P): CA 65.813 65.813 65.536 0.277 RESID 84 (P): CB 30.283 30.283 31.198 -0.914 RESID 85 (L): N 120.765 120.765 119.425 1.340 RESID 85 (L): HA 3.918 3.918 3.744 0.174 RESID 85 (L): C 177.888 177.888 178.401 -0.513 RESID 85 (L): CA 58.005 58.005 57.578 0.427 RESID 85 (L): CB 42.101 42.101 40.976 1.125 RESID 86 (A): N 123.670 123.670 121.327 2.343 RESID 86 (A): HA 2.743 2.743 3.503 -0.760 RESID 86 (A): C 179.728 179.728 178.904 0.824 RESID 86 (A): CA 54.774 54.774 55.099 -0.325 RESID 86 (A): CB 19.072 19.072 18.178 0.894 RESID 87 (D): N 117.639 117.639 117.983 -0.344 RESID 87 (D): HA 4.279 4.279 4.366 -0.087 RESID 87 (D): C 180.431 180.431 178.883 1.548 RESID 87 (D): CA 56.586 56.586 56.772 -0.186 RESID 87 (D): CB 39.823 39.823 40.868 -1.045 RESID 88 (G): N 108.238 108.238 107.510 0.728 RESID 88 (G): C 175.216 175.216 176.143 -0.927 RESID 88 (G): CA 46.250 46.250 46.379 -0.129 RESID 89 (N): N 115.573 115.573 118.278 -2.705 RESID 89 (N): HA 4.602 4.602 4.449 0.153 RESID 89 (N): C 175.372 175.372 175.825 -0.453 RESID 89 (N): CA 53.360 53.360 53.855 -0.494 RESID 89 (N): CB 39.822 39.822 38.758 1.064 RESID 90 (G): N 109.618 109.618 106.276 3.342 RESID 90 (G): C 175.095 175.095 175.340 -0.245 RESID 90 (G): CA 46.265 46.265 45.299 0.966 RESID 91 (W): N 117.678 117.678 120.370 -2.692 RESID 91 (W): HA 4.209 4.209 4.673 -0.464 RESID 91 (W): C 178.091 178.091 176.663 1.428 RESID 91 (W): CA 55.748 55.748 56.824 -1.076 RESID 91 (W): CB 30.235 30.235 29.628 0.608 RESID 92 (E): N 120.230 120.230 113.853 6.377 RESID 92 (E): HA 4.563 4.563 3.821 0.742 RESID 92 (E): C 176.086 176.086 174.797 1.289 RESID 92 (E): CA 54.856 54.856 56.833 -1.977 RESID 92 (E): CB 29.863 29.863 28.304 1.559 RESID 93 (Y): N 118.809 118.809 115.067 3.742 RESID 93 (Y): HA 4.594 4.594 4.691 -0.097 RESID 93 (Y): C 175.068 175.068 175.595 -0.527 RESID 93 (Y): CA 53.914 53.914 55.667 -1.753 RESID 93 (Y): CB 38.532 38.532 40.145 -1.613 RESID 94 (E): N 124.019 124.019 121.539 2.480 RESID 94 (E): HA 4.679 4.679 4.741 -0.062 RESID 94 (E): C 175.143 175.143 175.132 0.011 RESID 94 (E): CA 56.550 56.550 55.492 1.058 RESID 94 (E): CB 30.023 30.023 31.169 -1.146 RESID 95 (V): N 128.400 128.400 123.875 4.525 RESID 95 (V): HA 5.525 5.525 4.952 0.573 RESID 95 (V): C 175.119 175.119 174.942 0.177 RESID 95 (V): CA 60.741 60.741 60.603 0.138 RESID 95 (V): CB 32.775 32.775 33.267 -0.492 RESID 96 (L): N 123.598 123.598 126.793 -3.195 RESID 96 (L): HA 4.937 4.937 5.032 -0.095 RESID 96 (L): C 175.463 175.463 175.022 0.441 RESID 96 (L): CA 52.474 52.474 53.489 -1.015 RESID 96 (L): CB 44.256 44.256 44.903 -0.647 RESID 97 (L): N 121.684 121.684 124.895 -3.211 RESID 97 (L): HA 4.648 4.648 5.082 -0.434 RESID 97 (L): C 175.441 175.441 174.828 0.613 RESID 97 (L): CA 53.821 53.821 52.859 0.962 RESID 97 (L): CB 41.005 41.005 44.990 -3.985 RESID 98 (D): N 129.551 129.551 127.440 2.111 RESID 98 (D): HA 5.379 5.379 4.723 0.656 RESID 98 (D): C 179.146 179.146 175.391 3.755 RESID 98 (D): CA 52.501 52.501 53.938 -1.437 RESID 98 (D): CB 41.467 41.467 42.422 -0.955 RESID 99 (S): N 113.854 113.854 119.197 -5.343 RESID 99 (S): HA 4.478 4.478 4.601 -0.123 RESID 99 (S): C 174.906 174.906 175.084 -0.178 RESID 99 (S): CA 60.337 60.337 58.338 1.999 RESID 99 (S): CB 63.159 63.159 64.031 -0.873 RESID 100 (N): N 117.706 117.706 119.318 -1.612 RESID 100 (N): HA 5.128 5.128 4.847 0.281 RESID 100 (N): C 176.301 176.301 176.051 0.250 RESID 100 (N): CA 52.293 52.293 53.691 -1.398 RESID 100 (N): CB 40.019 40.019 40.660 -0.641 RESID 101 (G): N 109.370 109.370 108.032 1.338 RESID 101 (G): C 173.961 173.961 174.864 -0.903 RESID 101 (G): CA 46.247 46.247 45.690 0.557 RESID 102 (D): N 120.408 120.408 121.308 -0.900 RESID 102 (D): HA 4.358 4.358 4.691 -0.333 RESID 102 (D): C 179.226 179.226 177.291 1.935 RESID 102 (D): CA 57.949 57.949 56.294 1.655 RESID 102 (D): CB 41.956 41.956 41.181 0.776 RESID 103 (F): N 128.310 128.310 122.038 6.272 RESID 103 (F): HA 4.740 4.740 4.125 0.615 RESID 103 (F): C 177.159 177.159 176.896 0.263 RESID 103 (F): CA 58.179 58.179 61.654 -3.474 RESID 103 (F): CB 38.377 38.377 39.142 -0.765 RESID 104 (K): N 124.680 124.680 118.508 6.172 RESID 104 (K): HA 3.236 3.236 3.981 -0.745 RESID 104 (K): C 178.501 178.501 178.992 -0.491 RESID 104 (K): CA 59.627 59.627 60.240 -0.613 RESID 104 (K): CB 31.783 31.783 31.999 -0.216 RESID 105 (R): N 117.225 117.225 118.153 -0.928 RESID 105 (R): HA 4.161 4.161 4.061 0.100 RESID 105 (R): C 180.709 180.709 178.423 2.286 RESID 105 (R): CA 59.540 59.540 58.753 0.787 RESID 105 (R): CB 30.477 30.477 30.145 0.332 RESID 106 (A): N 123.074 123.074 122.354 0.720 RESID 106 (A): HA 4.147 4.147 4.054 0.093 RESID 106 (A): C 178.968 178.968 179.118 -0.150 RESID 106 (A): CA 54.594 54.594 54.552 0.042 RESID 106 (A): CB 18.287 18.287 18.768 -0.481 RESID 107 (M): N 113.426 113.426 113.578 -0.152 RESID 107 (M): HA 4.282 4.282 4.346 -0.064 RESID 107 (M): C 174.904 174.904 175.880 -0.976 RESID 107 (M): CA 53.563 53.563 53.949 -0.386 RESID 107 (M): CB 31.370 31.370 31.970 -0.600 RESID 108 (N): N 117.106 117.106 118.461 -1.355 RESID 108 (N): HA 4.214 4.214 4.279 -0.065 RESID 108 (N): C 174.393 174.393 173.288 1.105 RESID 108 (N): CA 53.938 53.938 53.678 0.260 RESID 108 (N): CB 37.254 37.254 36.946 0.308 RESID 109 (V): N 119.651 119.651 120.373 -0.722 RESID 109 (V): HA 3.726 3.726 4.096 -0.370 RESID 109 (V): C 175.377 175.377 175.054 0.323 RESID 109 (V): CA 62.727 62.727 62.316 0.411 RESID 109 (V): CB 31.792 31.792 31.930 -0.138 RESID 110 (S): N 122.808 122.808 124.366 -1.558 RESID 110 (S): HA 4.316 4.316 4.455 -0.139 RESID 110 (S): C 173.382 173.382 173.968 -0.586 RESID 110 (S): CA 57.741 57.741 59.383 -1.642 RESID 110 (S): CB 63.635 63.635 63.790 -0.155 RESID 111 (L): N 123.879 123.879 122.451 1.428 RESID 111 (L): HA 4.345 4.345 4.637 -0.292 RESID 111 (L): C 175.207 175.207 175.428 -0.221 RESID 111 (L): CA 55.023 55.023 53.821 1.202 RESID 111 (L): CB 43.342 43.342 43.870 -0.528 RESID 112 (I): N 112.832 112.832 117.373 -4.541 RESID 112 (I): HA 4.614 4.614 4.645 -0.031 RESID 112 (I): C 173.913 173.913 174.377 -0.464 RESID 112 (I): CA 57.945 57.945 57.666 0.279 RESID 112 (I): CB 39.832 39.832 38.831 1.001 RESID 113 (P): HA 4.619 4.619 4.988 -0.369 RESID 113 (P): C 174.724 174.724 175.675 -0.951 RESID 113 (P): CA 62.974 62.974 61.739 1.235 RESID 113 (P): CB 35.464 35.464 32.666 2.799 RESID 114 (A): N 126.123 126.123 122.420 3.703 RESID 114 (A): HA 5.169 5.169 5.137 0.032 RESID 114 (A): C 175.133 175.133 176.184 -1.051 RESID 114 (A): CA 51.816 51.816 50.471 1.345 RESID 114 (A): CB 22.527 22.527 21.828 0.699 RESID 115 (V): N 121.347 121.347 122.229 -0.882 RESID 115 (V): HA 5.587 5.587 5.321 0.266 RESID 115 (V): C 173.506 173.506 174.665 -1.159 RESID 115 (V): CA 60.027 60.027 60.422 -0.395 RESID 115 (V): CB 35.572 35.572 34.706 0.866 RESID 116 (F): N 122.258 122.258 126.352 -4.094 RESID 116 (F): HA 5.625 5.625 5.286 0.339 RESID 116 (F): C 175.842 175.842 175.073 0.769 RESID 116 (F): CA 55.997 55.997 56.617 -0.620 RESID 116 (F): CB 43.024 43.024 41.917 1.107 RESID 117 (I): N 119.538 119.538 124.476 -4.938 RESID 117 (I): HA 5.131 5.131 4.546 0.585 RESID 117 (I): C 174.029 174.029 175.057 -1.028 RESID 117 (I): CA 60.766 60.766 61.035 -0.269 RESID 117 (I): CB 40.483 40.483 39.570 0.913 RESID 118 (V): N 128.664 128.664 127.756 0.908 RESID 118 (V): HA 5.015 5.015 4.740 0.275 RESID 118 (V): C 175.865 175.865 175.583 0.282 RESID 118 (V): CA 59.452 59.452 61.126 -1.674 RESID 118 (V): CB 34.291 34.291 33.534 0.757 RESID 119 (D): N 125.150 125.150 128.743 -3.593 RESID 119 (D): HA 4.425 4.425 4.608 -0.183 RESID 119 (D): C 177.927 177.927 178.003 -0.076 RESID 119 (D): CA 52.485 52.485 54.661 -2.176 RESID 119 (D): CB 41.767 41.767 43.181 -1.415 RESID 120 (G): N 105.476 105.476 109.689 -4.213 RESID 120 (G): C 173.647 173.647 175.376 -1.729 RESID 120 (G): CA 46.183 46.183 46.714 -0.531 RESID 121 (N): N 116.298 116.298 117.970 -1.672 RESID 121 (N): HA 4.928 4.928 4.698 0.230 RESID 121 (N): C 175.582 175.582 176.096 -0.514 RESID 121 (N): CA 52.432 52.432 53.497 -1.065 RESID 121 (N): CB 39.681 39.681 39.223 0.458 RESID 122 (G): N 108.324 108.324 108.536 -0.212 RESID 122 (G): C 173.243 173.243 173.067 0.176 RESID 122 (G): CA 45.825 45.825 45.770 0.055 RESID 123 (K): N 120.318 120.318 117.841 2.477 RESID 123 (K): HA 4.581 4.581 4.928 -0.347 RESID 123 (K): C 176.490 176.490 175.185 1.305 RESID 123 (K): CA 54.680 54.680 53.346 1.334 RESID 123 (K): CB 33.007 33.007 35.550 -2.543 RESID 124 (I): N 124.145 124.145 123.407 0.738 RESID 124 (I): HA 4.430 4.430 4.322 0.108 RESID 124 (I): C 177.303 177.303 176.652 0.651 RESID 124 (I): CA 62.482 62.482 62.862 -0.380 RESID 124 (I): CB 37.657 37.657 37.735 -0.078 RESID 125 (V): N 118.987 118.987 128.921 -9.934 RESID 125 (V): HA 4.653 4.653 4.158 0.495 RESID 125 (V): C 175.155 175.155 174.982 0.173 RESID 125 (V): CA 60.521 60.521 62.988 -2.467 RESID 125 (V): CB 32.977 32.977 33.658 -0.681 RESID 126 (Y): N 122.050 122.050 121.118 0.932 RESID 126 (Y): HA 4.816 4.816 4.737 0.079 RESID 126 (Y): C 172.978 172.978 172.876 0.102 RESID 126 (Y): CA 57.932 57.932 57.133 0.799 RESID 126 (Y): CB 42.882 42.882 41.277 1.605 RESID 127 (N): N 124.458 124.458 125.170 -0.712 RESID 127 (N): HA 5.155 5.155 4.928 0.227 RESID 127 (N): C 172.175 172.175 172.951 -0.776 RESID 127 (N): CA 51.828 51.828 52.010 -0.182 RESID 127 (N): CB 42.736 42.736 41.258 1.478 RESID 128 (H): N 119.649 119.649 123.243 -3.594 RESID 128 (H): HA 4.472 4.472 4.631 -0.159 RESID 128 (H): C 173.291 173.291 173.820 -0.529 RESID 128 (H): CA 55.948 55.948 55.751 0.197 RESID 128 (H): CB 32.510 32.510 32.855 -0.345 RESID 129 (T): N 123.076 123.076 121.110 1.966 RESID 129 (T): HA 5.040 5.040 4.268 0.772 RESID 129 (T): C 174.065 174.065 174.271 -0.206 RESID 129 (T): CA 60.620 60.620 61.497 -0.877 RESID 129 (T): CB 70.615 70.615 68.228 2.387 RESID 130 (G): N 109.396 109.396 114.897 -5.501 RESID 130 (G): C 172.612 172.612 172.772 -0.160 RESID 130 (G): CA 43.483 43.483 44.978 -1.495 RESID 131 (Y): N 118.589 118.589 122.142 -3.553 RESID 131 (Y): HA 4.931 4.931 4.945 -0.014 RESID 131 (Y): C 173.857 173.857 173.090 0.767 RESID 131 (Y): CA 58.772 58.772 56.385 2.387 RESID 131 (Y): CB 41.992 41.992 41.118 0.874 RESID 132 (T): N 123.208 123.208 109.687 13.521 RESID 132 (T): HA 4.103 4.103 4.379 -0.276 RESID 132 (T): C 171.416 171.416 173.661 -2.245 RESID 132 (T): CA 59.561 59.561 62.065 -2.503 RESID 132 (T): CB 70.663 70.663 71.035 -0.372 RESID 133 (E): N 123.118 123.118 117.807 5.311 RESID 133 (E): HA 3.809 3.809 4.598 -0.789 RESID 133 (E): C 177.347 177.347 176.021 1.326 RESID 133 (E): CA 58.737 58.737 56.161 2.576 RESID 133 (E): CB 29.157 29.157 31.996 -2.839 RESID 134 (G): N 114.665 114.665 109.784 4.881 RESID 134 (G): C 177.490 177.490 174.041 3.449 RESID 134 (G): CA 45.465 45.465 45.201 0.264 RESID 135 (G): N 110.541 110.541 106.305 4.236 RESID 135 (G): C 176.161 176.161 175.193 0.968 RESID 135 (G): CA 46.742 46.742 44.714 2.028 RESID 136 (E): N 123.528 123.528 122.040 1.488 RESID 136 (E): HA 4.413 4.413 4.061 0.352 RESID 136 (E): C 176.984 176.984 177.738 -0.754 RESID 136 (E): CA 58.956 58.956 58.257 0.699 RESID 136 (E): CB 27.378 27.378 28.523 -1.145 RESID 137 (A): N 124.957 124.957 122.541 2.416 RESID 137 (A): HA 4.289 4.289 4.060 0.229 RESID 137 (A): C 180.111 180.111 179.897 0.214 RESID 137 (A): CA 54.647 54.647 54.951 -0.304 RESID 137 (A): CB 18.355 18.355 18.028 0.327 RESID 138 (E): N 115.858 115.858 118.115 -2.257 RESID 138 (E): HA 3.891 3.891 3.973 -0.082 RESID 138 (E): C 178.320 178.320 178.615 -0.295 RESID 138 (E): CA 58.320 58.320 58.244 0.076 RESID 138 (E): CB 29.997 29.997 29.345 0.652 RESID 139 (L): N 115.828 115.828 121.058 -5.230 RESID 139 (L): HA 3.639 3.639 3.771 -0.132 RESID 139 (L): C 177.861 177.861 178.848 -0.987 RESID 139 (L): CA 56.736 56.736 58.142 -1.405 RESID 139 (L): CB 41.191 41.191 41.657 -0.466 RESID 140 (I): N 115.259 115.259 118.698 -3.439 RESID 140 (I): HA 3.446 3.446 3.160 0.286 RESID 140 (I): C 176.085 176.085 176.983 -0.898 RESID 140 (I): CA 58.843 58.843 63.007 -4.164 RESID 140 (I): CB 36.427 36.427 37.626 -1.199 RESID 141 (K): N 123.581 123.581 120.509 3.072 RESID 141 (K): HA 3.828 3.828 3.743 0.085 RESID 141 (K): C 178.695 178.695 178.718 -0.023 RESID 141 (K): CA 60.198 60.198 59.836 0.362 RESID 141 (K): CB 32.514 32.514 32.104 0.410 RESID 142 (K): N 117.930 117.930 118.570 -0.640 RESID 142 (K): HA 4.048 4.048 3.968 0.080 RESID 142 (K): C 178.607 178.607 179.029 -0.422 RESID 142 (K): CA 57.133 57.133 58.377 -1.244 RESID 142 (K): CB 30.271 30.271 31.819 -1.548 RESID 143 (V): N 118.802 118.802 119.789 -0.987 RESID 143 (V): HA 3.320 3.320 3.521 -0.201 RESID 143 (V): C 177.590 177.590 178.251 -0.661 RESID 143 (V): CA 67.448 67.448 66.020 1.428 RESID 143 (V): CB 31.302 31.302 30.671 0.631 RESID 144 (R): N 117.949 117.949 117.454 0.495 RESID 144 (R): HA 3.708 3.708 4.004 -0.296 RESID 144 (R): C 178.924 178.924 178.949 -0.025 RESID 144 (R): CA 60.256 60.256 57.636 2.620 RESID 144 (R): CB 30.220 30.220 29.310 0.910 RESID 145 (E): N 118.177 118.177 120.667 -2.490 RESID 145 (E): HA 3.988 3.988 4.073 -0.085 RESID 145 (E): C 178.729 178.729 178.972 -0.243 RESID 145 (E): CA 58.947 58.947 59.054 -0.107 RESID 145 (E): CB 29.598 29.598 29.011 0.587 RESID 146 (L): N 118.405 118.405 119.532 -1.127 RESID 146 (L): HA 4.201 4.201 3.999 0.202 RESID 146 (L): C 179.613 179.613 179.353 0.260 RESID 146 (L): CA 56.875 56.875 57.744 -0.869 RESID 146 (L): CB 42.336 42.336 41.643 0.693 RESID 147 (V): N 114.804 114.804 118.022 -3.218 RESID 147 (V): HA 4.144 4.144 3.503 0.641 RESID 147 (V): C 177.093 177.093 176.807 0.286 RESID 147 (V): CA 63.374 63.374 65.928 -2.554 RESID 147 (V): CB 32.008 32.008 31.207 0.801 RESID 148 (K): N 121.535 121.535 118.588 2.947 RESID 148 (K): HA 4.152 4.152 3.812 0.340 RESID 148 (K): C 177.623 177.623 178.228 -0.605 RESID 148 (K): CA 57.966 57.966 59.074 -1.108 RESID 148 (K): CB 32.445 32.445 32.777 -0.332 RESID 149 (E): N 119.742 119.742 115.268 4.474 RESID 149 (E): HA 4.235 4.235 4.441 -0.206 RESID 149 (E): C 177.424 177.424 177.015 0.409 RESID 149 (E): CA 57.211 57.211 56.707 0.504 RESID 149 (E): CB 29.753 29.753 29.951 -0.198 RESID 150 (G): N 108.215 108.215 108.025 0.190 RESID 150 (G): C 174.247 174.247 173.791 0.456 RESID 150 (G): CA 45.477 45.477 44.616 0.861 RESID 151 (H): N 117.714 117.714 122.338 -4.624 RESID 151 (H): C 174.561 174.561 175.846 -1.285 RESID 151 (H): CA 55.467 55.467 54.538 0.929 RESID 151 (H): CB 28.982 28.982 32.565 -3.583 RESID 155 (H): HA 4.652 4.652 4.370 0.282 RESID 155 (H): C 173.557 173.557 174.403 -0.846 RESID 155 (H): CA 55.602 55.602 60.032 -4.430 RESID 155 (H): CB 29.486 29.486 28.941 0.545 N HA C CA CB H RESID 6 (Y): -0.495 -0.308 0.710 -0.902 -1.378 ----- RESID 7 (A): 4.180 -0.274 0.626 0.748 -0.714 ----- RESID 8 (Q): ----- 0.722 1.242 -2.111 2.513 ----- RESID 9 (L): 2.805 -0.275 -0.229 1.601 -0.674 ----- RESID 10 (P): ----- 0.135 -0.944 -0.453 0.513 ----- RESID 11 (A): -0.637 -0.025 -1.797 -0.133 0.651 ----- RESID 12 (V): 1.220 -0.096 -1.024 -0.148 -0.493 ----- RESID 13 (S): -0.983 0.396 -0.614 -1.067 0.618 ----- RESID 14 (L): 0.553 0.255 -0.525 0.084 -0.758 ----- RESID 15 (K): -0.406 0.247 0.490 0.761 1.085 ----- RESID 16 (N): -4.329 0.631 1.372 -0.916 0.444 ----- RESID 17 (I): -1.377 0.176 0.054 0.994 1.229 ----- RESID 18 (E): -0.728 0.252 -0.471 -0.054 -1.085 ----- RESID 19 (G): -0.863 ----- 0.572 0.109 ----- ----- RESID 20 (K): 1.062 -0.154 0.132 0.360 -1.466 ----- RESID 21 (T): -2.260 -0.273 -0.144 0.631 0.020 ----- RESID 22 (V): 4.799 -0.398 -0.604 1.440 1.225 ----- RESID 23 (Q): -2.589 0.002 1.106 -1.462 -0.688 ----- RESID 24 (T): -1.012 -0.553 -1.840 0.251 -0.339 ----- RESID 25 (N): -5.411 -0.060 -0.256 0.129 -2.310 ----- RESID 26 (K): 2.953 -0.134 0.848 -0.768 -0.506 ----- RESID 27 (L): -1.373 -0.309 0.656 0.891 -1.485 ----- RESID 28 (E): -6.013 0.037 0.192 0.081 0.098 ----- RESID 29 (N): -0.653 0.418 -0.169 -2.551 -0.338 ----- RESID 30 (A): 3.496 -0.233 0.743 0.768 -1.498 ----- RESID 31 (G): -1.737 ----- 1.023 0.168 ----- ----- RESID 32 (K): 1.139 0.060 -0.638 0.551 -1.797 ----- RESID 33 (P): ----- 0.257 -1.689 0.043 0.524 ----- RESID 34 (M): -1.650 -0.113 -0.691 -0.803 -0.098 ----- RESID 35 (I): 0.361 -0.381 -0.955 -0.172 -0.254 ----- RESID 36 (I): -1.462 0.515 -0.697 -1.287 1.218 ----- RESID 37 (S): -1.512 0.460 0.384 -1.427 1.603 ----- RESID 38 (F): 0.918 0.658 0.625 -0.540 2.577 ----- RESID 39 (F): -0.669 0.535 -2.474 0.917 3.120 ----- RESID 40 (A): -3.752 0.260 -0.025 -0.953 3.295 ----- RESID 41 (T): -1.504 -0.108 -0.628 -0.101 0.585 ----- RESID 42 (N): -2.008 -0.037 0.380 -0.243 -0.048 ----- RESID 43 (C): 0.765 0.253 0.717 -0.448 -2.757 ----- RESID 44 (K): 4.198 -0.536 -0.162 3.550 -1.826 ----- RESID 45 (P): ----- 0.020 1.440 1.876 0.757 ----- RESID 46 (C): -4.606 -0.229 1.202 2.643 0.824 ----- RESID 47 (L): -2.917 -0.421 3.444 3.650 0.647 ----- RESID 48 (R): -1.584 0.076 0.575 -0.265 -0.247 ----- RESID 49 (E): 1.678 -0.871 -0.694 -0.132 -2.060 ----- RESID 50 (L): -4.119 -0.204 1.184 0.125 -0.398 ----- RESID 51 (K): 3.230 0.555 -1.390 -1.385 -0.179 ----- RESID 52 (A): 1.259 -0.044 1.893 0.289 -1.062 ----- RESID 53 (I): -2.530 -0.015 -0.879 0.039 0.879 ----- RESID 54 (Q): 2.873 -0.461 -0.849 0.898 -0.843 ----- RESID 55 (E): -3.233 -0.157 -0.524 -0.082 -0.314 ----- RESID 56 (V): -6.042 0.235 -0.170 -0.449 2.451 ----- RESID 57 (Y): -0.185 -0.172 0.533 -1.850 0.580 ----- RESID 58 (A): -0.556 0.239 1.336 0.333 -0.551 ----- RESID 59 (D): -0.570 0.013 0.626 0.019 -1.328 ----- RESID 60 (W): 2.230 0.006 2.273 0.455 0.432 ----- RESID 61 (Q): 5.978 -0.337 1.004 3.775 1.910 ----- RESID 62 (D): 0.683 -0.129 0.993 0.794 -0.614 ----- RESID 63 (E): -0.726 -0.433 3.289 2.776 1.250 ----- RESID 64 (T): -11.129 0.131 0.753 -0.455 2.143 ----- RESID 65 (G): -0.221 ----- -0.220 0.072 ----- ----- RESID 66 (V): 0.033 -0.301 -4.903 -1.281 -0.902 ----- RESID 67 (R): -7.731 0.242 -2.037 0.439 0.091 ----- RESID 68 (L): 4.693 0.267 -1.542 1.000 2.035 ----- RESID 69 (I): 6.645 -0.101 -1.839 0.364 1.710 ----- RESID 70 (A): 1.158 0.067 -0.070 -1.153 -0.999 ----- RESID 71 (V): -2.335 -0.856 0.387 1.768 -3.776 ----- RESID 72 (S): -0.660 -0.414 0.732 -0.577 -1.098 ----- RESID 73 (I): 4.500 0.572 1.448 -1.178 -0.070 ----- RESID 74 (D): 2.877 -0.603 -0.826 3.729 -2.362 ----- RESID 75 (E): 3.422 0.172 0.149 -0.540 1.091 ----- RESID 76 (G): 1.482 ----- 1.504 -0.908 ----- ----- RESID 77 (Q): 5.332 0.093 0.608 -0.689 1.112 ----- RESID 78 (N): -1.647 -0.224 0.046 0.044 -0.486 ----- RESID 79 (A): -0.914 -0.349 -0.279 0.639 0.121 ----- RESID 80 (Q): -3.957 0.129 -0.634 -0.842 0.129 ----- RESID 81 (K): -1.185 -0.120 -0.641 -0.477 0.201 ----- RESID 82 (V): -0.542 -0.365 -1.457 0.278 -0.770 ----- RESID 83 (K): 1.554 -0.121 -1.310 0.127 -0.189 ----- RESID 84 (P): ----- 0.122 1.727 0.277 -0.914 ----- RESID 85 (L): 1.340 0.174 -0.513 0.427 1.125 ----- RESID 86 (A): 2.343 -0.760 0.824 -0.325 0.894 ----- RESID 87 (D): -0.344 -0.087 1.548 -0.186 -1.045 ----- RESID 88 (G): 0.728 ----- -0.927 -0.129 ----- ----- RESID 89 (N): -2.705 0.153 -0.453 -0.494 1.064 ----- RESID 90 (G): 3.342 ----- -0.245 0.966 ----- ----- RESID 91 (W): -2.692 -0.464 1.428 -1.076 0.608 ----- RESID 92 (E): 6.377 0.742 1.289 -1.977 1.559 ----- RESID 93 (Y): 3.742 -0.097 -0.527 -1.753 -1.613 ----- RESID 94 (E): 2.480 -0.062 0.011 1.058 -1.146 ----- RESID 95 (V): 4.525 0.573 0.177 0.138 -0.492 ----- RESID 96 (L): -3.195 -0.095 0.441 -1.015 -0.647 ----- RESID 97 (L): -3.211 -0.434 0.613 0.962 -3.985 ----- RESID 98 (D): 2.111 0.656 3.755 -1.437 -0.955 ----- RESID 99 (S): -5.343 -0.123 -0.178 1.999 -0.873 ----- RESID 100 (N): -1.612 0.281 0.250 -1.398 -0.641 ----- RESID 101 (G): 1.338 ----- -0.903 0.557 ----- ----- RESID 102 (D): -0.900 -0.333 1.935 1.655 0.776 ----- RESID 103 (F): 6.272 0.615 0.263 -3.474 -0.765 ----- RESID 104 (K): 6.172 -0.745 -0.491 -0.613 -0.216 ----- RESID 105 (R): -0.928 0.100 2.286 0.787 0.332 ----- RESID 106 (A): 0.720 0.093 -0.150 0.042 -0.481 ----- RESID 107 (M): -0.152 -0.064 -0.976 -0.386 -0.600 ----- RESID 108 (N): -1.355 -0.065 1.105 0.260 0.308 ----- RESID 109 (V): -0.722 -0.370 0.323 0.411 -0.138 ----- RESID 110 (S): -1.558 -0.139 -0.586 -1.642 -0.155 ----- RESID 111 (L): 1.428 -0.292 -0.221 1.202 -0.528 ----- RESID 112 (I): -4.541 -0.031 -0.464 0.279 1.001 ----- RESID 113 (P): ----- -0.369 -0.951 1.235 2.799 ----- RESID 114 (A): 3.703 0.032 -1.051 1.345 0.699 ----- RESID 115 (V): -0.882 0.266 -1.159 -0.395 0.866 ----- RESID 116 (F): -4.094 0.339 0.769 -0.620 1.107 ----- RESID 117 (I): -4.938 0.585 -1.028 -0.269 0.913 ----- RESID 118 (V): 0.908 0.275 0.282 -1.674 0.757 ----- RESID 119 (D): -3.593 -0.183 -0.076 -2.176 -1.415 ----- RESID 120 (G): -4.213 ----- -1.729 -0.531 ----- ----- RESID 121 (N): -1.672 0.230 -0.514 -1.065 0.458 ----- RESID 122 (G): -0.212 ----- 0.176 0.055 ----- ----- RESID 123 (K): 2.477 -0.347 1.305 1.334 -2.543 ----- RESID 124 (I): 0.738 0.108 0.651 -0.380 -0.078 ----- RESID 125 (V): -9.934 0.495 0.173 -2.467 -0.681 ----- RESID 126 (Y): 0.932 0.079 0.102 0.799 1.605 ----- RESID 127 (N): -0.712 0.227 -0.776 -0.182 1.478 ----- RESID 128 (H): -3.594 -0.159 -0.529 0.197 -0.345 ----- RESID 129 (T): 1.966 0.772 -0.206 -0.877 2.387 ----- RESID 130 (G): -5.501 ----- -0.160 -1.495 ----- ----- RESID 131 (Y): -3.553 -0.014 0.767 2.387 0.874 ----- RESID 132 (T): 13.521 -0.276 -2.245 -2.503 -0.372 ----- RESID 133 (E): 5.311 -0.789 1.326 2.576 -2.839 ----- RESID 134 (G): 4.881 ----- 3.449 0.264 ----- ----- RESID 135 (G): 4.236 ----- 0.968 2.028 ----- ----- RESID 136 (E): 1.488 0.352 -0.754 0.699 -1.145 ----- RESID 137 (A): 2.416 0.229 0.214 -0.304 0.327 ----- RESID 138 (E): -2.257 -0.082 -0.295 0.076 0.652 ----- RESID 139 (L): -5.230 -0.132 -0.987 -1.405 -0.466 ----- RESID 140 (I): -3.439 0.286 -0.898 -4.164 -1.199 ----- RESID 141 (K): 3.072 0.085 -0.023 0.362 0.410 ----- RESID 142 (K): -0.640 0.080 -0.422 -1.244 -1.548 ----- RESID 143 (V): -0.987 -0.201 -0.661 1.428 0.631 ----- RESID 144 (R): 0.495 -0.296 -0.025 2.620 0.910 ----- RESID 145 (E): -2.490 -0.085 -0.243 -0.107 0.587 ----- RESID 146 (L): -1.127 0.202 0.260 -0.869 0.693 ----- RESID 147 (V): -3.218 0.641 0.286 -2.554 0.801 ----- RESID 148 (K): 2.947 0.340 -0.605 -1.108 -0.332 ----- RESID 149 (E): 4.474 -0.206 0.409 0.504 -0.198 ----- RESID 150 (G): 0.190 ----- 0.456 0.861 ----- ----- RESID 151 (H): -4.624 ----- -1.285 0.929 -3.583 ----- RESID 155 (H): ----- 0.282 -0.846 -4.430 0.545 ----- DATA CS_STAT_INFO N RMS: 3.439 ppm Count: 141 Average Difference: 0.161 +/- 3.448 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 147 Average Difference: -0.027 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 148 Average Difference: -0.048 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 148 Average Difference: 0.034 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 135 Average Difference: 0.028 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 116.665 -1.724 RESID 5 (T): HA 4.198 4.198 4.599 -0.401 RESID 5 (T): C 174.003 174.003 174.318 -0.315 RESID 5 (T): CA 61.656 61.656 61.558 0.098 RESID 5 (T): CB 69.504 69.504 68.079 1.425 RESID 6 (Y): N 122.062 122.062 127.772 -5.710 RESID 6 (Y): HA 4.728 4.728 4.956 -0.228 RESID 6 (Y): C 175.518 175.518 176.882 -1.364 RESID 6 (Y): CA 57.113 57.113 59.923 -2.810 RESID 6 (Y): CB 39.272 39.272 39.313 -0.041 RESID 7 (A): N 124.450 124.450 115.580 8.870 RESID 7 (A): HA 4.423 4.423 4.340 0.083 RESID 7 (A): C 176.982 176.982 175.628 1.354 RESID 7 (A): CA 52.262 52.262 52.655 -0.393 RESID 7 (A): CB 19.732 19.732 19.914 -0.182 RESID 8 (Q): HA 4.696 4.696 4.031 0.665 RESID 8 (Q): C 175.508 175.508 173.535 1.973 RESID 8 (Q): CA 54.588 54.588 56.626 -2.038 RESID 8 (Q): CB 29.593 29.593 27.295 2.298 RESID 9 (L): N 122.487 122.487 122.717 -0.230 RESID 9 (L): HA 4.474 4.474 4.916 -0.442 RESID 9 (L): C 174.640 174.640 174.797 -0.157 RESID 9 (L): CA 53.028 53.028 51.378 1.650 RESID 9 (L): CB 42.414 42.414 44.021 -1.607 RESID 10 (P): HA 4.472 4.472 4.421 0.051 RESID 10 (P): C 174.783 174.783 175.758 -0.975 RESID 10 (P): CA 62.210 62.210 62.532 -0.322 RESID 10 (P): CB 32.821 32.821 32.250 0.571 RESID 11 (A): N 124.416 124.416 124.287 0.129 RESID 11 (A): HA 4.224 4.224 4.308 -0.084 RESID 11 (A): C 174.909 174.909 176.580 -1.671 RESID 11 (A): CA 52.203 52.203 52.168 0.035 RESID 11 (A): CB 18.839 18.839 18.097 0.742 RESID 12 (V): N 125.077 125.077 123.985 1.092 RESID 12 (V): HA 4.223 4.223 4.439 -0.216 RESID 12 (V): C 174.158 174.158 175.125 -0.967 RESID 12 (V): CA 60.890 60.890 60.995 -0.105 RESID 12 (V): CB 35.093 35.093 35.677 -0.584 RESID 13 (S): N 121.215 121.215 122.229 -1.014 RESID 13 (S): HA 5.237 5.237 4.859 0.378 RESID 13 (S): C 173.359 173.359 174.161 -0.802 RESID 13 (S): CA 57.182 57.182 57.503 -0.321 RESID 13 (S): CB 63.568 63.568 63.077 0.491 RESID 14 (L): N 125.354 125.354 124.262 1.092 RESID 14 (L): HA 4.894 4.894 4.673 0.221 RESID 14 (L): C 175.011 175.011 175.885 -0.874 RESID 14 (L): CA 53.484 53.484 53.337 0.147 RESID 14 (L): CB 44.239 44.239 45.252 -1.013 RESID 15 (K): N 118.560 118.560 119.108 -0.548 RESID 15 (K): HA 5.383 5.383 5.254 0.129 RESID 15 (K): C 176.965 176.965 176.499 0.466 RESID 15 (K): CA 54.561 54.561 53.751 0.811 RESID 15 (K): CB 35.204 35.204 34.065 1.139 RESID 16 (N): N 116.960 116.960 121.871 -4.911 RESID 16 (N): HA 5.680 5.680 4.913 0.767 RESID 16 (N): C 179.104 179.104 176.979 2.125 RESID 16 (N): CA 50.405 50.405 51.978 -1.573 RESID 16 (N): CB 40.083 40.083 39.807 0.276 RESID 17 (I): N 111.601 111.601 113.870 -2.269 RESID 17 (I): HA 4.190 4.190 3.894 0.296 RESID 17 (I): C 176.273 176.273 177.188 -0.915 RESID 17 (I): CA 64.251 64.251 64.148 0.103 RESID 17 (I): CB 38.499 38.499 37.676 0.823 RESID 18 (E): N 118.992 118.992 119.543 -0.551 RESID 18 (E): HA 4.503 4.503 4.110 0.393 RESID 18 (E): C 176.758 176.758 177.513 -0.755 RESID 18 (E): CA 55.977 55.977 57.323 -1.346 RESID 18 (E): CB 29.435 29.435 29.987 -0.552 RESID 19 (G): N 107.086 107.086 107.868 -0.782 RESID 19 (G): C 174.212 174.212 173.419 0.793 RESID 19 (G): CA 45.220 45.220 44.955 0.265 RESID 20 (K): N 122.194 122.194 120.762 1.432 RESID 20 (K): HA 4.441 4.441 4.666 -0.225 RESID 20 (K): C 176.018 176.018 175.559 0.459 RESID 20 (K): CA 54.990 54.990 54.448 0.542 RESID 20 (K): CB 33.152 33.152 34.518 -1.366 RESID 21 (T): N 119.472 119.472 120.555 -1.083 RESID 21 (T): HA 4.480 4.480 4.734 -0.254 RESID 21 (T): C 173.994 173.994 174.609 -0.615 RESID 21 (T): CA 63.904 63.904 63.350 0.554 RESID 21 (T): CB 69.032 69.032 68.579 0.453 RESID 22 (V): N 129.625 129.625 124.956 4.669 RESID 22 (V): HA 4.157 4.157 4.558 -0.401 RESID 22 (V): C 173.673 173.673 174.276 -0.603 RESID 22 (V): CA 61.070 61.070 59.811 1.259 RESID 22 (V): CB 35.139 35.139 33.988 1.151 RESID 23 (Q): N 123.684 123.684 126.420 -2.736 RESID 23 (Q): HA 5.055 5.055 5.128 -0.073 RESID 23 (Q): C 179.045 179.045 177.702 1.343 RESID 23 (Q): CA 53.588 53.588 54.752 -1.164 RESID 23 (Q): CB 29.296 29.296 30.384 -1.088 RESID 24 (T): N 117.201 117.201 118.412 -1.211 RESID 24 (T): HA 3.470 3.470 4.033 -0.563 RESID 24 (T): C 174.482 174.482 175.851 -1.369 RESID 24 (T): CA 65.770 65.770 66.043 -0.273 RESID 24 (T): CB 68.375 68.375 68.542 -0.167 RESID 25 (N): N 113.441 113.441 118.815 -5.374 RESID 25 (N): HA 4.501 4.501 4.712 -0.211 RESID 25 (N): C 174.968 174.968 175.464 -0.496 RESID 25 (N): CA 54.142 54.142 54.078 0.064 RESID 25 (N): CB 35.940 35.940 37.788 -1.848 RESID 26 (K): N 118.724 118.724 116.417 2.307 RESID 26 (K): HA 4.321 4.321 4.542 -0.221 RESID 26 (K): C 176.470 176.470 176.417 0.053 RESID 26 (K): CA 54.116 54.116 54.923 -0.807 RESID 26 (K): CB 31.801 31.801 32.792 -0.991 RESID 27 (L): N 122.384 122.384 124.881 -2.497 RESID 27 (L): HA 4.315 4.315 4.289 0.026 RESID 27 (L): C 175.735 175.735 175.854 -0.119 RESID 27 (L): CA 55.190 55.190 55.883 -0.693 RESID 27 (L): CB 42.438 42.438 41.537 0.901 RESID 28 (E): N 118.714 118.714 122.980 -4.266 RESID 28 (E): HA 4.654 4.654 4.750 -0.096 RESID 28 (E): C 175.004 175.004 174.868 0.136 RESID 28 (E): CA 55.033 55.033 54.687 0.346 RESID 28 (E): CB 32.471 32.471 32.687 -0.216 RESID 29 (N): N 118.958 118.958 118.712 0.246 RESID 29 (N): HA 5.039 5.039 4.727 0.312 RESID 29 (N): C 175.106 175.106 175.234 -0.128 RESID 29 (N): CA 52.172 52.172 53.967 -1.795 RESID 29 (N): CB 39.065 39.065 39.894 -0.829 RESID 30 (A): N 122.943 122.943 120.986 1.957 RESID 30 (A): HA 4.118 4.118 4.326 -0.208 RESID 30 (A): C 177.089 177.089 176.619 0.470 RESID 30 (A): CA 53.000 53.000 52.422 0.578 RESID 30 (A): CB 17.193 17.193 20.015 -2.822 RESID 31 (G): N 104.221 104.221 107.494 -3.273 RESID 31 (G): C 174.353 174.353 173.389 0.964 RESID 31 (G): CA 45.678 45.678 45.142 0.536 RESID 32 (K): N 121.270 121.270 120.688 0.582 RESID 32 (K): HA 4.887 4.887 4.834 0.053 RESID 32 (K): C 174.197 174.197 173.956 0.241 RESID 32 (K): CA 53.231 53.231 52.901 0.330 RESID 32 (K): CB 30.987 30.987 34.492 -3.505 RESID 33 (P): HA 4.676 4.676 4.340 0.336 RESID 33 (P): C 174.627 174.627 176.161 -1.534 RESID 33 (P): CA 63.060 63.060 63.025 0.035 RESID 33 (P): CB 32.887 32.887 32.440 0.447 RESID 34 (M): N 116.539 116.539 118.049 -1.510 RESID 34 (M): HA 5.257 5.257 5.372 -0.115 RESID 34 (M): C 174.180 174.180 174.936 -0.756 RESID 34 (M): CA 54.260 54.260 54.845 -0.585 RESID 34 (M): CB 38.346 38.346 38.540 -0.194 RESID 35 (I): N 121.194 121.194 120.492 0.702 RESID 35 (I): HA 4.940 4.940 5.104 -0.164 RESID 35 (I): C 174.248 174.248 174.940 -0.692 RESID 35 (I): CA 59.828 59.828 60.283 -0.455 RESID 35 (I): CB 41.280 41.280 41.056 0.224 RESID 36 (I): N 127.373 127.373 128.967 -1.594 RESID 36 (I): HA 5.200 5.200 4.889 0.311 RESID 36 (I): C 175.165 175.165 175.668 -0.503 RESID 36 (I): CA 59.667 59.667 60.674 -1.007 RESID 36 (I): CB 40.323 40.323 39.035 1.288 RESID 37 (S): N 121.610 121.610 122.866 -1.256 RESID 37 (S): HA 5.641 5.641 5.503 0.138 RESID 37 (S): C 174.154 174.154 173.770 0.384 RESID 37 (S): CA 56.105 56.105 57.228 -1.123 RESID 37 (S): CB 65.770 65.770 65.029 0.741 RESID 38 (F): N 127.399 127.399 125.392 2.007 RESID 38 (F): HA 5.611 5.611 5.160 0.451 RESID 38 (F): C 176.193 176.193 175.669 0.524 RESID 38 (F): CA 57.822 57.822 57.978 -0.156 RESID 38 (F): CB 41.772 41.772 39.843 1.929 RESID 39 (F): N 121.140 121.140 121.130 0.010 RESID 39 (F): HA 5.665 5.665 5.227 0.438 RESID 39 (F): C 170.599 170.599 172.845 -2.246 RESID 39 (F): CA 55.882 55.882 55.321 0.561 RESID 39 (F): CB 44.802 44.802 42.251 2.551 RESID 40 (A): N 118.751 118.751 120.960 -2.209 RESID 40 (A): HA 4.700 4.700 4.727 -0.027 RESID 40 (A): C 178.955 178.955 178.633 0.322 RESID 40 (A): CA 50.903 50.903 50.354 0.549 RESID 40 (A): CB 23.212 23.212 21.621 1.591 RESID 41 (T): N 114.549 114.549 114.309 0.240 RESID 41 (T): HA 3.962 3.962 4.347 -0.385 RESID 41 (T): C 174.103 174.103 174.702 -0.599 RESID 41 (T): CA 65.436 65.436 64.840 0.596 RESID 41 (T): CB 69.548 69.548 68.839 0.709 RESID 42 (N): N 114.680 114.680 118.674 -3.994 RESID 42 (N): HA 4.836 4.836 4.799 0.037 RESID 42 (N): C 174.368 174.368 174.146 0.222 RESID 42 (N): CA 51.669 51.669 52.633 -0.964 RESID 42 (N): CB 37.433 37.433 38.083 -0.650 RESID 43 (C): N 120.986 120.986 119.970 1.016 RESID 43 (C): HA 4.911 4.911 4.700 0.211 RESID 43 (C): C 174.842 174.842 174.601 0.241 RESID 43 (C): CA 57.422 57.422 58.630 -1.208 RESID 43 (C): CB 27.235 27.235 28.508 -1.272 RESID 44 (K): N 128.940 128.940 125.210 3.730 RESID 44 (K): HA 4.157 4.157 4.647 -0.490 RESID 44 (K): C 176.206 176.206 176.305 -0.099 RESID 44 (K): CA 62.084 62.084 59.203 2.881 RESID 44 (K): CB 29.683 29.683 31.315 -1.632 RESID 45 (P): HA 4.393 4.393 4.404 -0.011 RESID 45 (P): C 178.595 178.595 177.387 1.208 RESID 45 (P): CA 66.743 66.743 65.263 1.480 RESID 45 (P): CB 31.915 31.915 30.890 1.025 RESID 46 (C): N 110.156 110.156 113.319 -3.163 RESID 46 (C): HA 4.141 4.141 4.256 -0.115 RESID 46 (C): C 176.624 176.624 175.454 1.170 RESID 46 (C): CA 62.413 62.413 61.159 1.254 RESID 46 (C): CB 28.616 28.616 27.012 1.604 RESID 47 (L): N 119.607 119.607 122.607 -3.000 RESID 47 (L): HA 4.037 4.037 4.447 -0.410 RESID 47 (L): C 179.949 179.949 176.697 3.252 RESID 47 (L): CA 57.560 57.560 54.321 3.239 RESID 47 (L): CB 40.141 40.141 39.375 0.766 RESID 48 (R): N 120.141 120.141 122.940 -2.799 RESID 48 (R): HA 4.060 4.060 4.008 0.052 RESID 48 (R): C 178.718 178.718 177.707 1.011 RESID 48 (R): CA 59.030 59.030 59.478 -0.448 RESID 48 (R): CB 29.563 29.563 30.173 -0.610 RESID 49 (E): N 120.590 120.590 120.255 0.335 RESID 49 (E): HA 3.322 3.322 4.131 -0.809 RESID 49 (E): C 177.497 177.497 178.782 -1.285 RESID 49 (E): CA 59.449 59.449 59.125 0.324 RESID 49 (E): CB 26.739 26.739 28.509 -1.770 RESID 50 (L): N 116.601 116.601 121.251 -4.650 RESID 50 (L): HA 3.590 3.590 3.803 -0.213 RESID 50 (L): C 179.717 179.717 178.350 1.367 RESID 50 (L): CA 57.860 57.860 57.602 0.258 RESID 50 (L): CB 41.009 41.009 41.193 -0.184 RESID 51 (K): N 122.801 122.801 119.937 2.864 RESID 51 (K): HA 4.392 4.392 4.008 0.384 RESID 51 (K): C 177.296 177.296 178.637 -1.341 RESID 51 (K): CA 58.552 58.552 58.804 -0.252 RESID 51 (K): CB 32.238 32.238 31.981 0.257 RESID 52 (A): N 123.142 123.142 121.353 1.789 RESID 52 (A): HA 4.076 4.076 4.198 -0.122 RESID 52 (A): C 181.819 181.819 179.889 1.930 RESID 52 (A): CA 55.114 55.114 54.617 0.497 RESID 52 (A): CB 17.495 17.495 18.625 -1.130 RESID 53 (I): N 115.928 115.928 118.850 -2.922 RESID 53 (I): HA 3.003 3.003 2.982 0.021 RESID 53 (I): C 176.831 176.831 177.662 -0.831 RESID 53 (I): CA 64.313 64.313 64.579 -0.266 RESID 53 (I): CB 38.145 38.145 37.196 0.950 RESID 54 (Q): N 122.246 122.246 119.142 3.104 RESID 54 (Q): HA 3.582 3.582 3.995 -0.413 RESID 54 (Q): C 178.015 178.015 179.175 -1.160 RESID 54 (Q): CA 59.441 59.441 59.169 0.272 RESID 54 (Q): CB 27.434 27.434 28.540 -1.106 RESID 55 (E): N 114.946 114.946 118.363 -3.417 RESID 55 (E): HA 4.064 4.064 4.184 -0.120 RESID 55 (E): C 177.541 177.541 178.273 -0.732 RESID 55 (E): CA 58.736 58.736 58.788 -0.052 RESID 55 (E): CB 29.914 29.914 29.861 0.053 RESID 56 (V): N 107.956 107.956 113.458 -5.502 RESID 56 (V): HA 4.623 4.623 4.427 0.196 RESID 56 (V): C 175.949 175.949 175.938 0.011 RESID 56 (V): CA 60.472 60.472 61.623 -1.151 RESID 56 (V): CB 33.482 33.482 31.679 1.803 RESID 57 (Y): N 124.202 124.202 123.847 0.355 RESID 57 (Y): HA 3.647 3.647 3.865 -0.218 RESID 57 (Y): C 176.660 176.660 176.138 0.522 RESID 57 (Y): CA 60.783 60.783 62.306 -1.523 RESID 57 (Y): CB 38.649 38.649 38.237 0.411 RESID 58 (A): N 119.802 119.802 120.667 -0.865 RESID 58 (A): HA 4.088 4.088 3.914 0.174 RESID 58 (A): C 180.596 180.596 179.336 1.260 RESID 58 (A): CA 55.189 55.189 55.048 0.141 RESID 58 (A): CB 17.417 17.417 18.026 -0.609 RESID 59 (D): N 118.866 118.866 119.087 -0.221 RESID 59 (D): HA 4.505 4.505 4.505 -0.000 RESID 59 (D): C 179.159 179.159 178.546 0.613 RESID 59 (D): CA 57.203 57.203 57.324 -0.121 RESID 59 (D): CB 39.640 39.640 40.803 -1.163 RESID 60 (W): N 121.893 121.893 119.829 2.064 RESID 60 (W): HA 4.473 4.473 4.410 0.063 RESID 60 (W): C 181.140 181.140 178.443 2.697 RESID 60 (W): CA 59.403 59.403 59.122 0.281 RESID 60 (W): CB 29.213 29.213 28.723 0.490 RESID 61 (Q): N 121.783 121.783 116.048 5.735 RESID 61 (Q): HA 3.835 3.835 4.189 -0.354 RESID 61 (Q): C 179.025 179.025 177.632 1.393 RESID 61 (Q): CA 60.916 60.916 57.930 2.986 RESID 61 (Q): CB 29.891 29.891 27.878 2.013 RESID 62 (D): N 121.548 121.548 119.836 1.712 RESID 62 (D): HA 4.355 4.355 4.425 -0.070 RESID 62 (D): C 177.472 177.472 177.049 0.423 RESID 62 (D): CA 57.449 57.449 56.897 0.552 RESID 62 (D): CB 41.009 41.009 41.142 -0.133 RESID 63 (E): N 115.417 115.417 116.566 -1.149 RESID 63 (E): HA 4.121 4.121 4.433 -0.312 RESID 63 (E): C 178.265 178.265 178.534 -0.269 RESID 63 (E): CA 58.988 58.988 57.303 1.685 RESID 63 (E): CB 30.924 30.924 31.307 -0.383 RESID 64 (T): N 103.005 103.005 114.629 -11.624 RESID 64 (T): HA 4.579 4.579 4.042 0.537 RESID 64 (T): C 175.048 175.048 175.743 -0.695 RESID 64 (T): CA 62.248 62.248 64.257 -2.009 RESID 64 (T): CB 73.620 73.620 69.048 4.572 RESID 65 (G): N 110.471 110.471 109.981 0.490 RESID 65 (G): C 173.734 173.734 174.305 -0.571 RESID 65 (G): CA 45.675 45.675 45.456 0.219 RESID 66 (V): N 119.619 119.619 119.307 0.312 RESID 66 (V): HA 4.160 4.160 4.394 -0.234 RESID 66 (V): C 170.844 170.844 175.748 -4.904 RESID 66 (V): CA 60.981 60.981 62.377 -1.396 RESID 66 (V): CB 31.653 31.653 32.682 -1.029 RESID 67 (R): N 120.403 120.403 128.791 -8.388 RESID 67 (R): HA 5.238 5.238 5.032 0.206 RESID 67 (R): C 173.220 173.220 175.492 -2.272 RESID 67 (R): CA 53.925 53.925 53.975 -0.050 RESID 67 (R): CB 33.804 33.804 32.646 1.158 RESID 68 (L): N 126.577 126.577 123.717 2.860 RESID 68 (L): HA 5.459 5.459 4.908 0.551 RESID 68 (L): C 174.636 174.636 176.350 -1.714 RESID 68 (L): CA 54.601 54.601 54.416 0.185 RESID 68 (L): CB 45.216 45.216 42.904 2.312 RESID 69 (I): N 129.905 129.905 121.435 8.470 RESID 69 (I): HA 4.640 4.640 4.862 -0.222 RESID 69 (I): C 173.065 173.065 174.363 -1.298 RESID 69 (I): CA 60.414 60.414 59.949 0.465 RESID 69 (I): CB 40.067 40.067 39.658 0.409 RESID 70 (A): N 133.029 133.029 131.364 1.665 RESID 70 (A): HA 5.036 5.036 5.270 -0.234 RESID 70 (A): C 175.375 175.375 175.272 0.103 RESID 70 (A): CA 49.500 49.500 49.997 -0.497 RESID 70 (A): CB 19.405 19.405 21.243 -1.838 RESID 71 (V): N 123.813 123.813 125.246 -1.433 RESID 71 (V): HA 4.482 4.482 5.099 -0.617 RESID 71 (V): C 174.367 174.367 173.858 0.509 RESID 71 (V): CA 60.779 60.779 59.056 1.723 RESID 71 (V): CB 32.666 32.666 36.736 -4.070 RESID 72 (S): N 122.517 122.517 122.852 -0.335 RESID 72 (S): HA 3.865 3.865 4.341 -0.476 RESID 72 (S): C 176.426 176.426 175.899 0.527 RESID 72 (S): CA 56.172 56.172 56.851 -0.679 RESID 72 (S): CB 62.901 62.901 63.742 -0.841 RESID 73 (I): N 119.576 119.576 115.693 3.883 RESID 73 (I): HA 4.868 4.868 4.248 0.620 RESID 73 (I): C 176.271 176.271 174.706 1.565 RESID 73 (I): CA 60.100 60.100 61.739 -1.639 RESID 73 (I): CB 37.197 37.197 37.309 -0.112 RESID 74 (D): N 123.410 123.410 120.291 3.119 RESID 74 (D): HA 4.199 4.199 4.851 -0.652 RESID 74 (D): C 174.491 174.491 174.760 -0.269 RESID 74 (D): CA 55.760 55.760 52.406 3.354 RESID 74 (D): CB 41.437 41.437 44.197 -2.760 RESID 75 (E): N 120.980 120.980 119.209 1.771 RESID 75 (E): HA 4.682 4.682 4.911 -0.229 RESID 75 (E): C 177.980 177.980 178.563 -0.583 RESID 75 (E): CA 55.019 55.019 56.478 -1.459 RESID 75 (E): CB 32.472 32.472 30.527 1.945 RESID 76 (G): N 109.958 109.958 107.737 2.221 RESID 76 (G): C 177.210 177.210 175.460 1.750 RESID 76 (G): CA 46.652 46.652 47.302 -0.650 RESID 77 (Q): N 125.703 125.703 119.750 5.953 RESID 77 (Q): HA 4.196 4.196 4.106 0.090 RESID 77 (Q): C 178.298 178.298 177.105 1.193 RESID 77 (Q): CA 57.869 57.869 58.681 -0.812 RESID 77 (Q): CB 28.126 28.126 28.424 -0.298 RESID 78 (N): N 117.664 117.664 116.498 1.166 RESID 78 (N): HA 4.453 4.453 4.734 -0.281 RESID 78 (N): C 177.115 177.115 177.451 -0.336 RESID 78 (N): CA 55.350 55.350 54.801 0.549 RESID 78 (N): CB 37.864 37.864 39.014 -1.150 RESID 79 (A): N 121.741 121.741 122.639 -0.898 RESID 79 (A): HA 3.891 3.891 4.210 -0.319 RESID 79 (A): C 179.621 179.621 179.331 0.290 RESID 79 (A): CA 54.769 54.769 53.995 0.774 RESID 79 (A): CB 18.206 18.206 18.109 0.097 RESID 80 (Q): N 114.342 114.342 117.596 -3.254 RESID 80 (Q): HA 4.210 4.210 4.122 0.088 RESID 80 (Q): C 176.696 176.696 176.938 -0.242 RESID 80 (Q): CA 57.253 57.253 57.855 -0.602 RESID 80 (Q): CB 28.322 28.322 28.275 0.047 RESID 81 (K): N 116.226 116.226 117.778 -1.552 RESID 81 (K): HA 4.180 4.180 4.394 -0.214 RESID 81 (K): C 177.722 177.722 178.024 -0.302 RESID 81 (K): CA 56.848 56.848 55.991 0.857 RESID 81 (K): CB 33.048 33.048 32.771 0.277 RESID 82 (V): N 120.163 120.163 121.410 -1.247 RESID 82 (V): HA 3.397 3.397 3.777 -0.380 RESID 82 (V): C 176.247 176.247 177.601 -1.354 RESID 82 (V): CA 67.258 67.258 67.235 0.023 RESID 82 (V): CB 31.085 31.085 31.723 -0.638 RESID 83 (K): N 120.728 120.728 118.568 2.160 RESID 83 (K): HA 4.158 4.158 4.198 -0.040 RESID 83 (K): C 174.594 174.594 176.506 -1.912 RESID 83 (K): CA 61.809 61.809 61.828 -0.020 RESID 83 (K): CB 30.317 30.317 30.299 0.018 RESID 84 (P): HA 4.350 4.350 4.456 -0.106 RESID 84 (P): C 179.998 179.998 178.639 1.359 RESID 84 (P): CA 65.813 65.813 65.506 0.307 RESID 84 (P): CB 30.283 30.283 31.462 -1.179 RESID 85 (L): N 120.765 120.765 119.393 1.372 RESID 85 (L): HA 3.918 3.918 3.815 0.103 RESID 85 (L): C 177.888 177.888 178.468 -0.580 RESID 85 (L): CA 58.005 58.005 57.633 0.372 RESID 85 (L): CB 42.101 42.101 41.132 0.969 RESID 86 (A): N 123.670 123.670 121.698 1.972 RESID 86 (A): HA 2.743 2.743 3.747 -1.004 RESID 86 (A): C 179.728 179.728 179.668 0.060 RESID 86 (A): CA 54.774 54.774 55.405 -0.631 RESID 86 (A): CB 19.072 19.072 17.968 1.104 RESID 87 (D): N 117.639 117.639 118.631 -0.992 RESID 87 (D): HA 4.279 4.279 4.316 -0.037 RESID 87 (D): C 180.431 180.431 178.711 1.720 RESID 87 (D): CA 56.586 56.586 57.427 -0.841 RESID 87 (D): CB 39.823 39.823 40.691 -0.868 RESID 88 (G): N 108.238 108.238 107.012 1.226 RESID 88 (G): C 175.216 175.216 175.645 -0.429 RESID 88 (G): CA 46.250 46.250 46.123 0.127 RESID 89 (N): N 115.573 115.573 117.732 -2.159 RESID 89 (N): HA 4.602 4.602 4.535 0.067 RESID 89 (N): C 175.372 175.372 175.178 0.194 RESID 89 (N): CA 53.360 53.360 53.064 0.296 RESID 89 (N): CB 39.822 39.822 38.789 1.033 RESID 90 (G): N 109.618 109.618 107.723 1.895 RESID 90 (G): C 175.095 175.095 174.620 0.475 RESID 90 (G): CA 46.265 46.265 45.194 1.071 RESID 91 (W): N 117.678 117.678 121.487 -3.809 RESID 91 (W): HA 4.209 4.209 4.428 -0.219 RESID 91 (W): C 178.091 178.091 175.618 2.473 RESID 91 (W): CA 55.748 55.748 54.277 1.471 RESID 91 (W): CB 30.235 30.235 27.539 2.696 RESID 92 (E): N 120.230 120.230 126.679 -6.449 RESID 92 (E): HA 4.563 4.563 4.192 0.371 RESID 92 (E): C 176.086 176.086 174.503 1.583 RESID 92 (E): CA 54.856 54.856 55.421 -0.565 RESID 92 (E): CB 29.863 29.863 28.853 1.010 RESID 93 (Y): N 118.809 118.809 119.830 -1.021 RESID 93 (Y): HA 4.594 4.594 4.612 -0.018 RESID 93 (Y): C 175.068 175.068 175.048 0.020 RESID 93 (Y): CA 53.914 53.914 56.276 -2.362 RESID 93 (Y): CB 38.532 38.532 40.381 -1.849 RESID 94 (E): N 124.019 124.019 121.678 2.341 RESID 94 (E): HA 4.679 4.679 4.508 0.171 RESID 94 (E): C 175.143 175.143 175.281 -0.138 RESID 94 (E): CA 56.550 56.550 56.166 0.384 RESID 94 (E): CB 30.023 30.023 29.899 0.124 RESID 95 (V): N 128.400 128.400 125.086 3.314 RESID 95 (V): HA 5.525 5.525 4.943 0.582 RESID 95 (V): C 175.119 175.119 175.382 -0.263 RESID 95 (V): CA 60.741 60.741 61.144 -0.403 RESID 95 (V): CB 32.775 32.775 33.124 -0.349 RESID 96 (L): N 123.598 123.598 127.978 -4.380 RESID 96 (L): HA 4.937 4.937 4.982 -0.045 RESID 96 (L): C 175.463 175.463 175.046 0.417 RESID 96 (L): CA 52.474 52.474 53.495 -1.021 RESID 96 (L): CB 44.256 44.256 45.467 -1.211 RESID 97 (L): N 121.684 121.684 124.993 -3.309 RESID 97 (L): HA 4.648 4.648 4.997 -0.349 RESID 97 (L): C 175.441 175.441 174.896 0.545 RESID 97 (L): CA 53.821 53.821 53.095 0.726 RESID 97 (L): CB 41.005 41.005 44.378 -3.373 RESID 98 (D): N 129.551 129.551 127.247 2.304 RESID 98 (D): HA 5.379 5.379 4.703 0.676 RESID 98 (D): C 179.146 179.146 175.376 3.770 RESID 98 (D): CA 52.501 52.501 53.696 -1.195 RESID 98 (D): CB 41.467 41.467 42.556 -1.089 RESID 99 (S): N 113.854 113.854 122.306 -8.452 RESID 99 (S): HA 4.478 4.478 4.677 -0.199 RESID 99 (S): C 174.906 174.906 174.772 0.134 RESID 99 (S): CA 60.337 60.337 57.891 2.446 RESID 99 (S): CB 63.159 63.159 63.524 -0.365 RESID 100 (N): N 117.706 117.706 119.976 -2.270 RESID 100 (N): HA 5.128 5.128 4.844 0.284 RESID 100 (N): C 176.301 176.301 176.125 0.176 RESID 100 (N): CA 52.293 52.293 53.698 -1.405 RESID 100 (N): CB 40.019 40.019 40.507 -0.488 RESID 101 (G): N 109.370 109.370 107.659 1.711 RESID 101 (G): C 173.961 173.961 175.226 -1.265 RESID 101 (G): CA 46.247 46.247 45.933 0.314 RESID 102 (D): N 120.408 120.408 121.697 -1.289 RESID 102 (D): HA 4.358 4.358 4.661 -0.303 RESID 102 (D): C 179.226 179.226 177.328 1.898 RESID 102 (D): CA 57.949 57.949 55.862 2.087 RESID 102 (D): CB 41.956 41.956 40.845 1.111 RESID 103 (F): N 128.310 128.310 121.533 6.777 RESID 103 (F): HA 4.740 4.740 4.160 0.580 RESID 103 (F): C 177.159 177.159 176.623 0.536 RESID 103 (F): CA 58.179 58.179 61.857 -3.678 RESID 103 (F): CB 38.377 38.377 39.296 -0.919 RESID 104 (K): N 124.680 124.680 117.976 6.704 RESID 104 (K): HA 3.236 3.236 3.792 -0.556 RESID 104 (K): C 178.501 178.501 178.561 -0.060 RESID 104 (K): CA 59.627 59.627 59.490 0.137 RESID 104 (K): CB 31.783 31.783 31.726 0.057 RESID 105 (R): N 117.225 117.225 120.396 -3.171 RESID 105 (R): HA 4.161 4.161 4.009 0.152 RESID 105 (R): C 180.709 180.709 178.206 2.503 RESID 105 (R): CA 59.540 59.540 58.712 0.828 RESID 105 (R): CB 30.477 30.477 30.157 0.320 RESID 106 (A): N 123.074 123.074 122.580 0.494 RESID 106 (A): HA 4.147 4.147 4.032 0.115 RESID 106 (A): C 178.968 178.968 179.383 -0.415 RESID 106 (A): CA 54.594 54.594 54.524 0.070 RESID 106 (A): CB 18.287 18.287 18.645 -0.358 RESID 107 (M): N 113.426 113.426 113.899 -0.473 RESID 107 (M): HA 4.282 4.282 4.329 -0.047 RESID 107 (M): C 174.904 174.904 175.370 -0.466 RESID 107 (M): CA 53.563 53.563 53.589 -0.026 RESID 107 (M): CB 31.370 31.370 31.727 -0.357 RESID 108 (N): N 117.106 117.106 118.157 -1.051 RESID 108 (N): HA 4.214 4.214 4.329 -0.115 RESID 108 (N): C 174.393 174.393 174.277 0.116 RESID 108 (N): CA 53.938 53.938 53.524 0.414 RESID 108 (N): CB 37.254 37.254 36.918 0.336 RESID 109 (V): N 119.651 119.651 122.233 -2.582 RESID 109 (V): HA 3.726 3.726 4.100 -0.374 RESID 109 (V): C 175.377 175.377 175.463 -0.086 RESID 109 (V): CA 62.727 62.727 62.495 0.232 RESID 109 (V): CB 31.792 31.792 31.335 0.457 RESID 110 (S): N 122.808 122.808 122.736 0.072 RESID 110 (S): HA 4.316 4.316 4.336 -0.020 RESID 110 (S): C 173.382 173.382 174.197 -0.815 RESID 110 (S): CA 57.741 57.741 59.869 -2.128 RESID 110 (S): CB 63.635 63.635 63.610 0.025 RESID 111 (L): N 123.879 123.879 122.794 1.085 RESID 111 (L): HA 4.345 4.345 4.546 -0.201 RESID 111 (L): C 175.207 175.207 175.271 -0.064 RESID 111 (L): CA 55.023 55.023 53.816 1.207 RESID 111 (L): CB 43.342 43.342 43.977 -0.635 RESID 112 (I): N 112.832 112.832 122.179 -9.347 RESID 112 (I): HA 4.614 4.614 4.550 0.064 RESID 112 (I): C 173.913 173.913 174.441 -0.528 RESID 112 (I): CA 57.945 57.945 58.087 -0.142 RESID 112 (I): CB 39.832 39.832 37.895 1.937 RESID 113 (P): HA 4.619 4.619 4.895 -0.276 RESID 113 (P): C 174.724 174.724 175.520 -0.796 RESID 113 (P): CA 62.974 62.974 61.807 1.167 RESID 113 (P): CB 35.464 35.464 33.188 2.276 RESID 114 (A): N 126.123 126.123 122.391 3.732 RESID 114 (A): HA 5.169 5.169 4.815 0.354 RESID 114 (A): C 175.133 175.133 176.285 -1.152 RESID 114 (A): CA 51.816 51.816 50.540 1.276 RESID 114 (A): CB 22.527 22.527 21.616 0.911 RESID 115 (V): N 121.347 121.347 123.283 -1.936 RESID 115 (V): HA 5.587 5.587 5.065 0.522 RESID 115 (V): C 173.506 173.506 174.501 -0.995 RESID 115 (V): CA 60.027 60.027 60.890 -0.863 RESID 115 (V): CB 35.572 35.572 34.347 1.225 RESID 116 (F): N 122.258 122.258 126.748 -4.490 RESID 116 (F): HA 5.625 5.625 5.415 0.210 RESID 116 (F): C 175.842 175.842 174.989 0.853 RESID 116 (F): CA 55.997 55.997 56.322 -0.325 RESID 116 (F): CB 43.024 43.024 41.825 1.200 RESID 117 (I): N 119.538 119.538 124.331 -4.793 RESID 117 (I): HA 5.131 5.131 4.691 0.440 RESID 117 (I): C 174.029 174.029 175.017 -0.988 RESID 117 (I): CA 60.766 60.766 60.794 -0.028 RESID 117 (I): CB 40.483 40.483 40.041 0.442 RESID 118 (V): N 128.664 128.664 127.594 1.070 RESID 118 (V): HA 5.015 5.015 5.176 -0.161 RESID 118 (V): C 175.865 175.865 175.929 -0.064 RESID 118 (V): CA 59.452 59.452 60.824 -1.372 RESID 118 (V): CB 34.291 34.291 33.144 1.147 RESID 119 (D): N 125.150 125.150 127.923 -2.773 RESID 119 (D): HA 4.425 4.425 4.710 -0.285 RESID 119 (D): C 177.927 177.927 177.715 0.212 RESID 119 (D): CA 52.485 52.485 52.960 -0.475 RESID 119 (D): CB 41.767 41.767 42.394 -0.627 RESID 120 (G): N 105.476 105.476 106.167 -0.691 RESID 120 (G): C 173.647 173.647 175.175 -1.528 RESID 120 (G): CA 46.183 46.183 46.670 -0.487 RESID 121 (N): N 116.298 116.298 117.835 -1.537 RESID 121 (N): HA 4.928 4.928 4.699 0.229 RESID 121 (N): C 175.582 175.582 175.962 -0.380 RESID 121 (N): CA 52.432 52.432 53.419 -0.987 RESID 121 (N): CB 39.681 39.681 39.392 0.289 RESID 122 (G): N 108.324 108.324 109.075 -0.751 RESID 122 (G): C 173.243 173.243 173.519 -0.276 RESID 122 (G): CA 45.825 45.825 46.108 -0.283 RESID 123 (K): N 120.318 120.318 118.515 1.803 RESID 123 (K): HA 4.581 4.581 4.791 -0.210 RESID 123 (K): C 176.490 176.490 175.628 0.862 RESID 123 (K): CA 54.680 54.680 53.186 1.494 RESID 123 (K): CB 33.007 33.007 35.777 -2.770 RESID 124 (I): N 124.145 124.145 124.083 0.062 RESID 124 (I): HA 4.430 4.430 4.278 0.152 RESID 124 (I): C 177.303 177.303 176.501 0.802 RESID 124 (I): CA 62.482 62.482 62.967 -0.485 RESID 124 (I): CB 37.657 37.657 37.024 0.633 RESID 125 (V): N 118.987 118.987 129.527 -10.540 RESID 125 (V): HA 4.653 4.653 4.138 0.515 RESID 125 (V): C 175.155 175.155 174.799 0.356 RESID 125 (V): CA 60.521 60.521 62.978 -2.457 RESID 125 (V): CB 32.977 32.977 33.645 -0.668 RESID 126 (Y): N 122.050 122.050 119.371 2.679 RESID 126 (Y): HA 4.816 4.816 4.747 0.069 RESID 126 (Y): C 172.978 172.978 173.180 -0.202 RESID 126 (Y): CA 57.932 57.932 56.590 1.342 RESID 126 (Y): CB 42.882 42.882 41.466 1.416 RESID 127 (N): N 124.458 124.458 127.050 -2.592 RESID 127 (N): HA 5.155 5.155 4.797 0.358 RESID 127 (N): C 172.175 172.175 172.913 -0.738 RESID 127 (N): CA 51.828 51.828 52.214 -0.386 RESID 127 (N): CB 42.736 42.736 40.603 2.133 RESID 128 (H): N 119.649 119.649 127.330 -7.681 RESID 128 (H): HA 4.472 4.472 4.706 -0.234 RESID 128 (H): C 173.291 173.291 173.535 -0.244 RESID 128 (H): CA 55.948 55.948 54.435 1.513 RESID 128 (H): CB 32.510 32.510 32.062 0.448 RESID 129 (T): N 123.076 123.076 120.223 2.853 RESID 129 (T): HA 5.040 5.040 4.269 0.771 RESID 129 (T): C 174.065 174.065 174.466 -0.401 RESID 129 (T): CA 60.620 60.620 61.497 -0.877 RESID 129 (T): CB 70.615 70.615 69.000 1.615 RESID 130 (G): N 109.396 109.396 115.288 -5.892 RESID 130 (G): C 172.612 172.612 173.399 -0.787 RESID 130 (G): CA 43.483 43.483 45.258 -1.776 RESID 131 (Y): N 118.589 118.589 120.331 -1.742 RESID 131 (Y): HA 4.931 4.931 4.747 0.184 RESID 131 (Y): C 173.857 173.857 174.188 -0.331 RESID 131 (Y): CA 58.772 58.772 55.473 3.299 RESID 131 (Y): CB 41.992 41.992 40.152 1.840 RESID 132 (T): N 123.208 123.208 113.806 9.402 RESID 132 (T): HA 4.103 4.103 4.336 -0.233 RESID 132 (T): C 171.416 171.416 173.681 -2.265 RESID 132 (T): CA 59.561 59.561 61.295 -1.734 RESID 132 (T): CB 70.663 70.663 69.495 1.168 RESID 133 (E): N 123.118 123.118 126.196 -3.078 RESID 133 (E): HA 3.809 3.809 4.121 -0.312 RESID 133 (E): C 177.347 177.347 176.115 1.232 RESID 133 (E): CA 58.737 58.737 57.398 1.339 RESID 133 (E): CB 29.157 29.157 29.135 0.022 RESID 134 (G): N 114.665 114.665 111.467 3.198 RESID 134 (G): C 177.490 177.490 173.810 3.680 RESID 134 (G): CA 45.465 45.465 44.940 0.525 RESID 135 (G): N 110.541 110.541 107.262 3.279 RESID 135 (G): C 176.161 176.161 174.866 1.295 RESID 135 (G): CA 46.742 46.742 44.883 1.859 RESID 136 (E): N 123.528 123.528 120.725 2.803 RESID 136 (E): HA 4.413 4.413 3.986 0.427 RESID 136 (E): C 176.984 176.984 178.486 -1.502 RESID 136 (E): CA 58.956 58.956 59.555 -0.599 RESID 136 (E): CB 27.378 27.378 29.005 -1.627 RESID 137 (A): N 124.957 124.957 121.322 3.635 RESID 137 (A): HA 4.289 4.289 4.071 0.218 RESID 137 (A): C 180.111 180.111 179.769 0.342 RESID 137 (A): CA 54.647 54.647 54.876 -0.229 RESID 137 (A): CB 18.355 18.355 18.189 0.167 RESID 138 (E): N 115.858 115.858 118.862 -3.004 RESID 138 (E): HA 3.891 3.891 3.862 0.029 RESID 138 (E): C 178.320 178.320 178.710 -0.390 RESID 138 (E): CA 58.320 58.320 58.957 -0.637 RESID 138 (E): CB 29.997 29.997 29.327 0.670 RESID 139 (L): N 115.828 115.828 120.297 -4.469 RESID 139 (L): HA 3.639 3.639 3.833 -0.194 RESID 139 (L): C 177.861 177.861 178.933 -1.072 RESID 139 (L): CA 56.736 56.736 58.178 -1.442 RESID 139 (L): CB 41.191 41.191 41.742 -0.551 RESID 140 (I): N 115.259 115.259 119.063 -3.804 RESID 140 (I): HA 3.446 3.446 3.062 0.384 RESID 140 (I): C 176.085 176.085 177.026 -0.941 RESID 140 (I): CA 58.843 58.843 63.308 -4.465 RESID 140 (I): CB 36.427 36.427 37.635 -1.208 RESID 141 (K): N 123.581 123.581 120.022 3.559 RESID 141 (K): HA 3.828 3.828 3.742 0.086 RESID 141 (K): C 178.695 178.695 178.668 0.027 RESID 141 (K): CA 60.198 60.198 59.946 0.253 RESID 141 (K): CB 32.514 32.514 32.218 0.296 RESID 142 (K): N 117.930 117.930 119.234 -1.304 RESID 142 (K): HA 4.048 4.048 3.939 0.109 RESID 142 (K): C 178.607 178.607 178.742 -0.135 RESID 142 (K): CA 57.133 57.133 58.572 -1.439 RESID 142 (K): CB 30.271 30.271 31.818 -1.547 RESID 143 (V): N 118.802 118.802 118.476 0.326 RESID 143 (V): HA 3.320 3.320 3.378 -0.058 RESID 143 (V): C 177.590 177.590 177.446 0.144 RESID 143 (V): CA 67.448 67.448 66.529 0.919 RESID 143 (V): CB 31.302 31.302 31.232 0.070 RESID 144 (R): N 117.949 117.949 116.531 1.418 RESID 144 (R): HA 3.708 3.708 4.060 -0.352 RESID 144 (R): C 178.924 178.924 178.066 0.858 RESID 144 (R): CA 60.256 60.256 58.026 2.230 RESID 144 (R): CB 30.220 30.220 29.566 0.654 RESID 145 (E): N 118.177 118.177 121.325 -3.148 RESID 145 (E): HA 3.988 3.988 4.045 -0.057 RESID 145 (E): C 178.729 178.729 178.608 0.121 RESID 145 (E): CA 58.947 58.947 58.972 -0.025 RESID 145 (E): CB 29.598 29.598 29.520 0.078 RESID 146 (L): N 118.405 118.405 119.127 -0.722 RESID 146 (L): HA 4.201 4.201 3.957 0.244 RESID 146 (L): C 179.613 179.613 178.833 0.780 RESID 146 (L): CA 56.875 56.875 57.645 -0.770 RESID 146 (L): CB 42.336 42.336 41.875 0.461 RESID 147 (V): N 114.804 114.804 117.168 -2.364 RESID 147 (V): HA 4.144 4.144 3.548 0.596 RESID 147 (V): C 177.093 177.093 176.993 0.100 RESID 147 (V): CA 63.374 63.374 65.627 -2.253 RESID 147 (V): CB 32.008 32.008 31.472 0.536 RESID 148 (K): N 121.535 121.535 116.925 4.610 RESID 148 (K): HA 4.152 4.152 3.926 0.226 RESID 148 (K): C 177.623 177.623 178.227 -0.604 RESID 148 (K): CA 57.966 57.966 59.202 -1.236 RESID 148 (K): CB 32.445 32.445 32.279 0.166 RESID 149 (E): N 119.742 119.742 117.474 2.268 RESID 149 (E): HA 4.235 4.235 4.480 -0.245 RESID 149 (E): C 177.424 177.424 177.640 -0.216 RESID 149 (E): CA 57.211 57.211 56.534 0.677 RESID 149 (E): CB 29.753 29.753 30.816 -1.063 RESID 150 (G): N 108.215 108.215 108.441 -0.226 RESID 150 (G): C 174.247 174.247 174.120 0.127 RESID 150 (G): CA 45.477 45.477 44.839 0.638 RESID 151 (H): N 117.714 117.714 124.845 -7.131 RESID 151 (H): C 174.561 174.561 175.001 -0.440 RESID 151 (H): CA 55.467 55.467 56.008 -0.541 RESID 151 (H): CB 28.982 28.982 29.297 -0.315 RESID 155 (H): HA 4.652 4.652 4.543 0.109 RESID 155 (H): C 173.557 173.557 175.597 -2.040 RESID 155 (H): CA 55.602 55.602 58.555 -2.953 RESID 155 (H): CB 29.486 29.486 30.855 -1.369 N HA C CA CB H RESID 6 (Y): -5.710 -0.228 -1.364 -2.810 -0.041 ----- RESID 7 (A): 8.870 0.083 1.354 -0.393 -0.182 ----- RESID 8 (Q): ----- 0.665 1.973 -2.038 2.298 ----- RESID 9 (L): -0.230 -0.442 -0.157 1.650 -1.607 ----- RESID 10 (P): ----- 0.051 -0.975 -0.322 0.571 ----- RESID 11 (A): 0.129 -0.084 -1.671 0.035 0.742 ----- RESID 12 (V): 1.092 -0.216 -0.967 -0.105 -0.584 ----- RESID 13 (S): -1.014 0.378 -0.802 -0.321 0.491 ----- RESID 14 (L): 1.092 0.221 -0.874 0.147 -1.013 ----- RESID 15 (K): -0.548 0.129 0.466 0.811 1.139 ----- RESID 16 (N): -4.911 0.767 2.125 -1.573 0.276 ----- RESID 17 (I): -2.269 0.296 -0.915 0.103 0.823 ----- RESID 18 (E): -0.551 0.393 -0.755 -1.346 -0.552 ----- RESID 19 (G): -0.782 ----- 0.793 0.265 ----- ----- RESID 20 (K): 1.432 -0.225 0.459 0.542 -1.366 ----- RESID 21 (T): -1.083 -0.254 -0.615 0.554 0.453 ----- RESID 22 (V): 4.669 -0.401 -0.603 1.259 1.151 ----- RESID 23 (Q): -2.736 -0.073 1.343 -1.164 -1.088 ----- RESID 24 (T): -1.211 -0.563 -1.369 -0.273 -0.167 ----- RESID 25 (N): -5.374 -0.211 -0.496 0.064 -1.848 ----- RESID 26 (K): 2.307 -0.221 0.053 -0.807 -0.991 ----- RESID 27 (L): -2.497 0.026 -0.119 -0.693 0.901 ----- RESID 28 (E): -4.266 -0.096 0.136 0.346 -0.216 ----- RESID 29 (N): 0.246 0.312 -0.128 -1.795 -0.829 ----- RESID 30 (A): 1.957 -0.208 0.470 0.578 -2.822 ----- RESID 31 (G): -3.273 ----- 0.964 0.536 ----- ----- RESID 32 (K): 0.582 0.053 0.241 0.330 -3.505 ----- RESID 33 (P): ----- 0.336 -1.534 0.035 0.447 ----- RESID 34 (M): -1.510 -0.115 -0.756 -0.585 -0.194 ----- RESID 35 (I): 0.702 -0.164 -0.692 -0.455 0.224 ----- RESID 36 (I): -1.594 0.311 -0.503 -1.007 1.288 ----- RESID 37 (S): -1.256 0.138 0.384 -1.123 0.741 ----- RESID 38 (F): 2.007 0.451 0.524 -0.156 1.929 ----- RESID 39 (F): 0.010 0.438 -2.246 0.561 2.551 ----- RESID 40 (A): -2.209 -0.027 0.322 0.549 1.591 ----- RESID 41 (T): 0.240 -0.385 -0.599 0.596 0.709 ----- RESID 42 (N): -3.994 0.037 0.222 -0.964 -0.650 ----- RESID 43 (C): 1.016 0.211 0.241 -1.208 -1.272 ----- RESID 44 (K): 3.730 -0.490 -0.099 2.881 -1.632 ----- RESID 45 (P): ----- -0.011 1.208 1.480 1.025 ----- RESID 46 (C): -3.163 -0.115 1.170 1.254 1.604 ----- RESID 47 (L): -3.000 -0.410 3.252 3.239 0.766 ----- RESID 48 (R): -2.799 0.052 1.011 -0.448 -0.610 ----- RESID 49 (E): 0.335 -0.809 -1.285 0.324 -1.770 ----- RESID 50 (L): -4.650 -0.213 1.367 0.258 -0.184 ----- RESID 51 (K): 2.864 0.384 -1.341 -0.252 0.257 ----- RESID 52 (A): 1.789 -0.122 1.930 0.497 -1.130 ----- RESID 53 (I): -2.922 0.021 -0.831 -0.266 0.950 ----- RESID 54 (Q): 3.104 -0.413 -1.160 0.272 -1.106 ----- RESID 55 (E): -3.417 -0.120 -0.732 -0.052 0.053 ----- RESID 56 (V): -5.502 0.196 0.011 -1.151 1.803 ----- RESID 57 (Y): 0.355 -0.218 0.522 -1.523 0.411 ----- RESID 58 (A): -0.865 0.174 1.260 0.141 -0.609 ----- RESID 59 (D): -0.221 -0.000 0.613 -0.121 -1.163 ----- RESID 60 (W): 2.064 0.063 2.697 0.281 0.490 ----- RESID 61 (Q): 5.735 -0.354 1.393 2.986 2.013 ----- RESID 62 (D): 1.712 -0.070 0.423 0.552 -0.133 ----- RESID 63 (E): -1.149 -0.312 -0.269 1.685 -0.383 ----- RESID 64 (T): -11.624 0.537 -0.695 -2.009 4.572 ----- RESID 65 (G): 0.490 ----- -0.571 0.219 ----- ----- RESID 66 (V): 0.312 -0.234 -4.904 -1.396 -1.029 ----- RESID 67 (R): -8.388 0.206 -2.272 -0.050 1.158 ----- RESID 68 (L): 2.860 0.551 -1.714 0.185 2.312 ----- RESID 69 (I): 8.470 -0.222 -1.298 0.465 0.409 ----- RESID 70 (A): 1.665 -0.234 0.103 -0.497 -1.838 ----- RESID 71 (V): -1.433 -0.617 0.509 1.723 -4.070 ----- RESID 72 (S): -0.335 -0.476 0.527 -0.679 -0.841 ----- RESID 73 (I): 3.883 0.620 1.565 -1.639 -0.112 ----- RESID 74 (D): 3.119 -0.652 -0.269 3.354 -2.760 ----- RESID 75 (E): 1.771 -0.229 -0.583 -1.459 1.945 ----- RESID 76 (G): 2.221 ----- 1.750 -0.650 ----- ----- RESID 77 (Q): 5.953 0.090 1.193 -0.812 -0.298 ----- RESID 78 (N): 1.166 -0.281 -0.336 0.549 -1.150 ----- RESID 79 (A): -0.898 -0.319 0.290 0.774 0.097 ----- RESID 80 (Q): -3.254 0.088 -0.242 -0.602 0.047 ----- RESID 81 (K): -1.552 -0.214 -0.302 0.857 0.277 ----- RESID 82 (V): -1.247 -0.380 -1.354 0.023 -0.638 ----- RESID 83 (K): 2.160 -0.040 -1.912 -0.020 0.018 ----- RESID 84 (P): ----- -0.106 1.359 0.307 -1.179 ----- RESID 85 (L): 1.372 0.103 -0.580 0.372 0.969 ----- RESID 86 (A): 1.972 -1.004 0.060 -0.631 1.104 ----- RESID 87 (D): -0.992 -0.037 1.720 -0.841 -0.868 ----- RESID 88 (G): 1.226 ----- -0.429 0.127 ----- ----- RESID 89 (N): -2.159 0.067 0.194 0.296 1.033 ----- RESID 90 (G): 1.895 ----- 0.475 1.071 ----- ----- RESID 91 (W): -3.809 -0.219 2.473 1.471 2.696 ----- RESID 92 (E): -6.449 0.371 1.583 -0.565 1.010 ----- RESID 93 (Y): -1.021 -0.018 0.020 -2.362 -1.849 ----- RESID 94 (E): 2.341 0.171 -0.138 0.384 0.124 ----- RESID 95 (V): 3.314 0.582 -0.263 -0.403 -0.349 ----- RESID 96 (L): -4.380 -0.045 0.417 -1.021 -1.211 ----- RESID 97 (L): -3.309 -0.349 0.545 0.726 -3.373 ----- RESID 98 (D): 2.304 0.676 3.770 -1.195 -1.089 ----- RESID 99 (S): -8.452 -0.199 0.134 2.446 -0.365 ----- RESID 100 (N): -2.270 0.284 0.176 -1.405 -0.488 ----- RESID 101 (G): 1.711 ----- -1.265 0.314 ----- ----- RESID 102 (D): -1.289 -0.303 1.898 2.087 1.111 ----- RESID 103 (F): 6.777 0.580 0.536 -3.678 -0.919 ----- RESID 104 (K): 6.704 -0.556 -0.060 0.137 0.057 ----- RESID 105 (R): -3.171 0.152 2.503 0.828 0.320 ----- RESID 106 (A): 0.494 0.115 -0.415 0.070 -0.358 ----- RESID 107 (M): -0.473 -0.047 -0.466 -0.026 -0.357 ----- RESID 108 (N): -1.051 -0.115 0.116 0.414 0.336 ----- RESID 109 (V): -2.582 -0.374 -0.086 0.232 0.457 ----- RESID 110 (S): 0.072 -0.020 -0.815 -2.128 0.025 ----- RESID 111 (L): 1.085 -0.201 -0.064 1.207 -0.635 ----- RESID 112 (I): -9.347 0.064 -0.528 -0.142 1.937 ----- RESID 113 (P): ----- -0.276 -0.796 1.167 2.276 ----- RESID 114 (A): 3.732 0.354 -1.152 1.276 0.911 ----- RESID 115 (V): -1.936 0.522 -0.995 -0.863 1.225 ----- RESID 116 (F): -4.490 0.210 0.853 -0.325 1.200 ----- RESID 117 (I): -4.793 0.440 -0.988 -0.028 0.442 ----- RESID 118 (V): 1.070 -0.161 -0.064 -1.372 1.147 ----- RESID 119 (D): -2.773 -0.285 0.212 -0.475 -0.627 ----- RESID 120 (G): -0.691 ----- -1.528 -0.487 ----- ----- RESID 121 (N): -1.537 0.229 -0.380 -0.987 0.289 ----- RESID 122 (G): -0.751 ----- -0.276 -0.283 ----- ----- RESID 123 (K): 1.803 -0.210 0.862 1.494 -2.770 ----- RESID 124 (I): 0.062 0.152 0.802 -0.485 0.633 ----- RESID 125 (V): -10.540 0.515 0.356 -2.457 -0.668 ----- RESID 126 (Y): 2.679 0.069 -0.202 1.342 1.416 ----- RESID 127 (N): -2.592 0.358 -0.738 -0.386 2.133 ----- RESID 128 (H): -7.681 -0.234 -0.244 1.513 0.448 ----- RESID 129 (T): 2.853 0.771 -0.401 -0.877 1.615 ----- RESID 130 (G): -5.892 ----- -0.787 -1.776 ----- ----- RESID 131 (Y): -1.742 0.184 -0.331 3.299 1.840 ----- RESID 132 (T): 9.402 -0.233 -2.265 -1.734 1.168 ----- RESID 133 (E): -3.078 -0.312 1.232 1.339 0.022 ----- RESID 134 (G): 3.198 ----- 3.680 0.525 ----- ----- RESID 135 (G): 3.279 ----- 1.295 1.859 ----- ----- RESID 136 (E): 2.803 0.427 -1.502 -0.599 -1.627 ----- RESID 137 (A): 3.635 0.218 0.342 -0.229 0.167 ----- RESID 138 (E): -3.004 0.029 -0.390 -0.637 0.670 ----- RESID 139 (L): -4.469 -0.194 -1.072 -1.442 -0.551 ----- RESID 140 (I): -3.804 0.384 -0.941 -4.465 -1.208 ----- RESID 141 (K): 3.559 0.086 0.027 0.253 0.296 ----- RESID 142 (K): -1.304 0.109 -0.135 -1.439 -1.547 ----- RESID 143 (V): 0.326 -0.058 0.144 0.919 0.070 ----- RESID 144 (R): 1.418 -0.352 0.858 2.230 0.654 ----- RESID 145 (E): -3.148 -0.057 0.121 -0.025 0.078 ----- RESID 146 (L): -0.722 0.244 0.780 -0.770 0.461 ----- RESID 147 (V): -2.364 0.596 0.100 -2.253 0.536 ----- RESID 148 (K): 4.610 0.226 -0.604 -1.236 0.166 ----- RESID 149 (E): 2.268 -0.245 -0.216 0.677 -1.063 ----- RESID 150 (G): -0.226 ----- 0.127 0.638 ----- ----- RESID 151 (H): -7.131 ----- -0.440 -0.541 -0.315 ----- RESID 155 (H): ----- 0.109 -2.040 -2.953 -1.369 ----- DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 141 Average Difference: 0.500 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 147 Average Difference: -0.020 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 148 Average Difference: -0.003 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 148 Average Difference: 0.082 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 135 Average Difference: -0.043 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 116.482 -1.541 RESID 5 (T): HA 4.198 4.198 4.709 -0.511 RESID 5 (T): C 174.003 174.003 172.709 1.294 RESID 5 (T): CA 61.656 61.656 61.368 0.288 RESID 5 (T): CB 69.504 69.504 69.293 0.211 RESID 6 (Y): N 122.062 122.062 127.808 -5.746 RESID 6 (Y): HA 4.728 4.728 5.434 -0.706 RESID 6 (Y): C 175.518 175.518 176.506 -0.988 RESID 6 (Y): CA 57.113 57.113 57.857 -0.744 RESID 6 (Y): CB 39.272 39.272 40.014 -0.742 RESID 7 (A): N 124.450 124.450 118.230 6.220 RESID 7 (A): HA 4.423 4.423 4.615 -0.192 RESID 7 (A): C 176.982 176.982 176.431 0.551 RESID 7 (A): CA 52.262 52.262 52.140 0.122 RESID 7 (A): CB 19.732 19.732 19.874 -0.142 RESID 8 (Q): HA 4.696 4.696 3.916 0.780 RESID 8 (Q): C 175.508 175.508 174.524 0.984 RESID 8 (Q): CA 54.588 54.588 56.494 -1.906 RESID 8 (Q): CB 29.593 29.593 26.655 2.938 RESID 9 (L): N 122.487 122.487 118.908 3.579 RESID 9 (L): HA 4.474 4.474 4.535 -0.061 RESID 9 (L): C 174.640 174.640 175.311 -0.671 RESID 9 (L): CA 53.028 53.028 53.083 -0.055 RESID 9 (L): CB 42.414 42.414 41.818 0.596 RESID 10 (P): HA 4.472 4.472 4.405 0.067 RESID 10 (P): C 174.783 174.783 176.073 -1.290 RESID 10 (P): CA 62.210 62.210 62.761 -0.551 RESID 10 (P): CB 32.821 32.821 32.331 0.490 RESID 11 (A): N 124.416 124.416 124.758 -0.342 RESID 11 (A): HA 4.224 4.224 4.300 -0.075 RESID 11 (A): C 174.909 174.909 176.939 -2.030 RESID 11 (A): CA 52.203 52.203 52.161 0.042 RESID 11 (A): CB 18.839 18.839 17.717 1.122 RESID 12 (V): N 125.077 125.077 122.072 3.005 RESID 12 (V): HA 4.223 4.223 4.290 -0.067 RESID 12 (V): C 174.158 174.158 175.026 -0.868 RESID 12 (V): CA 60.890 60.890 61.273 -0.383 RESID 12 (V): CB 35.093 35.093 35.129 -0.036 RESID 13 (S): N 121.215 121.215 121.173 0.042 RESID 13 (S): HA 5.237 5.237 4.996 0.241 RESID 13 (S): C 173.359 173.359 174.213 -0.854 RESID 13 (S): CA 57.182 57.182 57.308 -0.126 RESID 13 (S): CB 63.568 63.568 62.914 0.654 RESID 14 (L): N 125.354 125.354 126.855 -1.501 RESID 14 (L): HA 4.894 4.894 4.509 0.385 RESID 14 (L): C 175.011 175.011 174.974 0.037 RESID 14 (L): CA 53.484 53.484 53.656 -0.171 RESID 14 (L): CB 44.239 44.239 44.267 -0.028 RESID 15 (K): N 118.560 118.560 119.555 -0.995 RESID 15 (K): HA 5.383 5.383 5.073 0.310 RESID 15 (K): C 176.965 176.965 175.929 1.036 RESID 15 (K): CA 54.561 54.561 54.060 0.501 RESID 15 (K): CB 35.204 35.204 34.441 0.763 RESID 16 (N): N 116.960 116.960 123.998 -7.038 RESID 16 (N): HA 5.680 5.680 4.964 0.716 RESID 16 (N): C 179.104 179.104 177.977 1.127 RESID 16 (N): CA 50.405 50.405 52.277 -1.872 RESID 16 (N): CB 40.083 40.083 39.408 0.675 RESID 17 (I): N 111.601 111.601 119.164 -7.563 RESID 17 (I): HA 4.190 4.190 3.819 0.371 RESID 17 (I): C 176.273 176.273 177.153 -0.880 RESID 17 (I): CA 64.251 64.251 64.657 -0.406 RESID 17 (I): CB 38.499 38.499 37.602 0.897 RESID 18 (E): N 118.992 118.992 119.473 -0.481 RESID 18 (E): HA 4.503 4.503 4.154 0.349 RESID 18 (E): C 176.758 176.758 177.170 -0.412 RESID 18 (E): CA 55.977 55.977 56.899 -0.922 RESID 18 (E): CB 29.435 29.435 29.366 0.069 RESID 19 (G): N 107.086 107.086 106.941 0.145 RESID 19 (G): C 174.212 174.212 173.296 0.916 RESID 19 (G): CA 45.220 45.220 45.031 0.189 RESID 20 (K): N 122.194 122.194 119.762 2.432 RESID 20 (K): HA 4.441 4.441 4.402 0.039 RESID 20 (K): C 176.018 176.018 175.811 0.207 RESID 20 (K): CA 54.990 54.990 55.431 -0.440 RESID 20 (K): CB 33.152 33.152 33.163 -0.011 RESID 21 (T): N 119.472 119.472 121.682 -2.210 RESID 21 (T): HA 4.480 4.480 4.402 0.078 RESID 21 (T): C 173.994 173.994 173.908 0.086 RESID 21 (T): CA 63.904 63.904 63.361 0.543 RESID 21 (T): CB 69.032 69.032 68.492 0.540 RESID 22 (V): N 129.625 129.625 127.303 2.322 RESID 22 (V): HA 4.157 4.157 4.455 -0.298 RESID 22 (V): C 173.673 173.673 173.302 0.371 RESID 22 (V): CA 61.070 61.070 59.470 1.600 RESID 22 (V): CB 35.139 35.139 36.186 -1.047 RESID 23 (Q): N 123.684 123.684 125.441 -1.757 RESID 23 (Q): HA 5.055 5.055 4.948 0.107 RESID 23 (Q): C 179.045 179.045 177.491 1.554 RESID 23 (Q): CA 53.588 53.588 54.716 -1.128 RESID 23 (Q): CB 29.296 29.296 30.502 -1.206 RESID 24 (T): N 117.201 117.201 117.840 -0.639 RESID 24 (T): HA 3.470 3.470 3.911 -0.441 RESID 24 (T): C 174.482 174.482 176.674 -2.192 RESID 24 (T): CA 65.770 65.770 65.990 -0.220 RESID 24 (T): CB 68.375 68.375 68.660 -0.285 RESID 25 (N): N 113.441 113.441 119.053 -5.612 RESID 25 (N): HA 4.501 4.501 4.588 -0.087 RESID 25 (N): C 174.968 174.968 175.545 -0.577 RESID 25 (N): CA 54.142 54.142 54.533 -0.391 RESID 25 (N): CB 35.940 35.940 38.339 -2.399 RESID 26 (K): N 118.724 118.724 115.774 2.950 RESID 26 (K): HA 4.321 4.321 4.439 -0.118 RESID 26 (K): C 176.470 176.470 176.262 0.208 RESID 26 (K): CA 54.116 54.116 55.104 -0.988 RESID 26 (K): CB 31.801 31.801 32.412 -0.611 RESID 27 (L): N 122.384 122.384 124.897 -2.513 RESID 27 (L): HA 4.315 4.315 4.423 -0.108 RESID 27 (L): C 175.735 175.735 175.162 0.573 RESID 27 (L): CA 55.190 55.190 55.271 -0.081 RESID 27 (L): CB 42.438 42.438 42.705 -0.267 RESID 28 (E): N 118.714 118.714 125.035 -6.321 RESID 28 (E): HA 4.654 4.654 5.223 -0.569 RESID 28 (E): C 175.004 175.004 175.216 -0.212 RESID 28 (E): CA 55.033 55.033 54.080 0.953 RESID 28 (E): CB 32.471 32.471 32.281 0.191 RESID 29 (N): N 118.958 118.958 119.163 -0.205 RESID 29 (N): HA 5.039 5.039 4.705 0.334 RESID 29 (N): C 175.106 175.106 175.628 -0.522 RESID 29 (N): CA 52.172 52.172 53.742 -1.570 RESID 29 (N): CB 39.065 39.065 40.017 -0.952 RESID 30 (A): N 122.943 122.943 119.936 3.007 RESID 30 (A): HA 4.118 4.118 4.294 -0.176 RESID 30 (A): C 177.089 177.089 175.936 1.153 RESID 30 (A): CA 53.000 53.000 52.721 0.279 RESID 30 (A): CB 17.193 17.193 19.860 -2.667 RESID 31 (G): N 104.221 104.221 107.214 -2.993 RESID 31 (G): C 174.353 174.353 172.817 1.536 RESID 31 (G): CA 45.678 45.678 45.712 -0.034 RESID 32 (K): N 121.270 121.270 121.395 -0.125 RESID 32 (K): HA 4.887 4.887 4.886 0.001 RESID 32 (K): C 174.197 174.197 174.143 0.054 RESID 32 (K): CA 53.231 53.231 52.861 0.370 RESID 32 (K): CB 30.987 30.987 33.491 -2.504 RESID 33 (P): HA 4.676 4.676 4.447 0.229 RESID 33 (P): C 174.627 174.627 175.900 -1.273 RESID 33 (P): CA 63.060 63.060 62.759 0.301 RESID 33 (P): CB 32.887 32.887 32.447 0.440 RESID 34 (M): N 116.539 116.539 117.538 -0.999 RESID 34 (M): HA 5.257 5.257 5.458 -0.201 RESID 34 (M): C 174.180 174.180 175.241 -1.061 RESID 34 (M): CA 54.260 54.260 54.457 -0.197 RESID 34 (M): CB 38.346 38.346 38.160 0.186 RESID 35 (I): N 121.194 121.194 120.385 0.809 RESID 35 (I): HA 4.940 4.940 5.188 -0.248 RESID 35 (I): C 174.248 174.248 174.691 -0.443 RESID 35 (I): CA 59.828 59.828 60.458 -0.630 RESID 35 (I): CB 41.280 41.280 41.249 0.031 RESID 36 (I): N 127.373 127.373 128.925 -1.552 RESID 36 (I): HA 5.200 5.200 4.817 0.383 RESID 36 (I): C 175.165 175.165 175.490 -0.325 RESID 36 (I): CA 59.667 59.667 60.247 -0.580 RESID 36 (I): CB 40.323 40.323 39.525 0.798 RESID 37 (S): N 121.610 121.610 122.803 -1.193 RESID 37 (S): HA 5.641 5.641 5.422 0.219 RESID 37 (S): C 174.154 174.154 173.814 0.340 RESID 37 (S): CA 56.105 56.105 57.154 -1.049 RESID 37 (S): CB 65.770 65.770 64.310 1.460 RESID 38 (F): N 127.399 127.399 125.606 1.793 RESID 38 (F): HA 5.611 5.611 5.235 0.376 RESID 38 (F): C 176.193 176.193 175.604 0.589 RESID 38 (F): CA 57.822 57.822 57.511 0.311 RESID 38 (F): CB 41.772 41.772 39.860 1.912 RESID 39 (F): N 121.140 121.140 120.575 0.565 RESID 39 (F): HA 5.665 5.665 5.120 0.545 RESID 39 (F): C 170.599 170.599 172.996 -2.397 RESID 39 (F): CA 55.882 55.882 55.374 0.508 RESID 39 (F): CB 44.802 44.802 41.975 2.827 RESID 40 (A): N 118.751 118.751 122.665 -3.914 RESID 40 (A): HA 4.700 4.700 4.529 0.171 RESID 40 (A): C 178.955 178.955 178.803 0.152 RESID 40 (A): CA 50.903 50.903 51.029 -0.126 RESID 40 (A): CB 23.212 23.212 20.409 2.803 RESID 41 (T): N 114.549 114.549 116.172 -1.623 RESID 41 (T): HA 3.962 3.962 3.923 0.039 RESID 41 (T): C 174.103 174.103 175.549 -1.446 RESID 41 (T): CA 65.436 65.436 65.192 0.244 RESID 41 (T): CB 69.548 69.548 68.563 0.985 RESID 42 (N): N 114.680 114.680 121.219 -6.539 RESID 42 (N): HA 4.836 4.836 4.810 0.026 RESID 42 (N): C 174.368 174.368 174.208 0.160 RESID 42 (N): CA 51.669 51.669 51.564 0.105 RESID 42 (N): CB 37.433 37.433 36.244 1.189 RESID 43 (C): N 120.986 120.986 120.963 0.023 RESID 43 (C): HA 4.911 4.911 4.568 0.343 RESID 43 (C): C 174.842 174.842 174.362 0.480 RESID 43 (C): CA 57.422 57.422 58.475 -1.053 RESID 43 (C): CB 27.235 27.235 29.710 -2.475 RESID 44 (K): N 128.940 128.940 120.786 8.154 RESID 44 (K): HA 4.157 4.157 4.666 -0.509 RESID 44 (K): C 176.206 176.206 174.957 1.249 RESID 44 (K): CA 62.084 62.084 54.770 7.314 RESID 44 (K): CB 29.683 29.683 32.425 -2.743 RESID 45 (P): HA 4.393 4.393 4.359 0.034 RESID 45 (P): C 178.595 178.595 176.476 2.119 RESID 45 (P): CA 66.743 66.743 63.724 3.019 RESID 45 (P): CB 31.915 31.915 30.881 1.034 RESID 46 (C): N 110.156 110.156 114.342 -4.186 RESID 46 (C): HA 4.141 4.141 4.328 -0.187 RESID 46 (C): C 176.624 176.624 175.948 0.676 RESID 46 (C): CA 62.413 62.413 60.288 2.125 RESID 46 (C): CB 28.616 28.616 27.349 1.266 RESID 47 (L): N 119.607 119.607 122.514 -2.907 RESID 47 (L): HA 4.037 4.037 4.178 -0.141 RESID 47 (L): C 179.949 179.949 176.151 3.798 RESID 47 (L): CA 57.560 57.560 54.403 3.158 RESID 47 (L): CB 40.141 40.141 39.022 1.119 RESID 48 (R): N 120.141 120.141 121.942 -1.801 RESID 48 (R): HA 4.060 4.060 3.997 0.063 RESID 48 (R): C 178.718 178.718 177.952 0.766 RESID 48 (R): CA 59.030 59.030 59.232 -0.202 RESID 48 (R): CB 29.563 29.563 30.092 -0.529 RESID 49 (E): N 120.590 120.590 120.488 0.102 RESID 49 (E): HA 3.322 3.322 4.038 -0.716 RESID 49 (E): C 177.497 177.497 178.844 -1.347 RESID 49 (E): CA 59.449 59.449 59.611 -0.162 RESID 49 (E): CB 26.739 26.739 29.341 -2.602 RESID 50 (L): N 116.601 116.601 120.402 -3.801 RESID 50 (L): HA 3.590 3.590 3.737 -0.147 RESID 50 (L): C 179.717 179.717 178.306 1.411 RESID 50 (L): CA 57.860 57.860 57.283 0.577 RESID 50 (L): CB 41.009 41.009 41.116 -0.107 RESID 51 (K): N 122.801 122.801 119.609 3.192 RESID 51 (K): HA 4.392 4.392 3.908 0.484 RESID 51 (K): C 177.296 177.296 178.693 -1.397 RESID 51 (K): CA 58.552 58.552 59.710 -1.158 RESID 51 (K): CB 32.238 32.238 32.477 -0.239 RESID 52 (A): N 123.142 123.142 121.886 1.256 RESID 52 (A): HA 4.076 4.076 4.331 -0.255 RESID 52 (A): C 181.819 181.819 180.110 1.709 RESID 52 (A): CA 55.114 55.114 54.778 0.336 RESID 52 (A): CB 17.495 17.495 18.596 -1.101 RESID 53 (I): N 115.928 115.928 118.363 -2.435 RESID 53 (I): HA 3.003 3.003 2.978 0.025 RESID 53 (I): C 176.831 176.831 177.538 -0.707 RESID 53 (I): CA 64.313 64.313 64.484 -0.171 RESID 53 (I): CB 38.145 38.145 37.164 0.981 RESID 54 (Q): N 122.246 122.246 119.383 2.863 RESID 54 (Q): HA 3.582 3.582 3.998 -0.416 RESID 54 (Q): C 178.015 178.015 179.409 -1.394 RESID 54 (Q): CA 59.441 59.441 58.833 0.608 RESID 54 (Q): CB 27.434 27.434 28.639 -1.205 RESID 55 (E): N 114.946 114.946 118.517 -3.571 RESID 55 (E): HA 4.064 4.064 4.196 -0.132 RESID 55 (E): C 177.541 177.541 177.528 0.013 RESID 55 (E): CA 58.736 58.736 58.763 -0.027 RESID 55 (E): CB 29.914 29.914 30.004 -0.090 RESID 56 (V): N 107.956 107.956 112.739 -4.783 RESID 56 (V): HA 4.623 4.623 4.498 0.125 RESID 56 (V): C 175.949 175.949 175.382 0.567 RESID 56 (V): CA 60.472 60.472 59.928 0.544 RESID 56 (V): CB 33.482 33.482 31.066 2.416 RESID 57 (Y): N 124.202 124.202 124.121 0.081 RESID 57 (Y): HA 3.647 3.647 3.799 -0.152 RESID 57 (Y): C 176.660 176.660 176.243 0.417 RESID 57 (Y): CA 60.783 60.783 62.928 -2.145 RESID 57 (Y): CB 38.649 38.649 38.434 0.215 RESID 58 (A): N 119.802 119.802 120.712 -0.910 RESID 58 (A): HA 4.088 4.088 3.826 0.262 RESID 58 (A): C 180.596 180.596 179.245 1.351 RESID 58 (A): CA 55.189 55.189 54.927 0.262 RESID 58 (A): CB 17.417 17.417 17.928 -0.511 RESID 59 (D): N 118.866 118.866 120.058 -1.192 RESID 59 (D): HA 4.505 4.505 4.743 -0.238 RESID 59 (D): C 179.159 179.159 178.409 0.750 RESID 59 (D): CA 57.203 57.203 57.306 -0.103 RESID 59 (D): CB 39.640 39.640 41.027 -1.387 RESID 60 (W): N 121.893 121.893 119.044 2.849 RESID 60 (W): HA 4.473 4.473 4.431 0.042 RESID 60 (W): C 181.140 181.140 178.820 2.320 RESID 60 (W): CA 59.403 59.403 59.127 0.276 RESID 60 (W): CB 29.213 29.213 28.759 0.454 RESID 61 (Q): N 121.783 121.783 116.524 5.259 RESID 61 (Q): HA 3.835 3.835 4.178 -0.343 RESID 61 (Q): C 179.025 179.025 178.502 0.523 RESID 61 (Q): CA 60.916 60.916 58.031 2.885 RESID 61 (Q): CB 29.891 29.891 27.753 2.138 RESID 62 (D): N 121.548 121.548 120.052 1.496 RESID 62 (D): HA 4.355 4.355 4.430 -0.075 RESID 62 (D): C 177.472 177.472 177.149 0.323 RESID 62 (D): CA 57.449 57.449 57.076 0.373 RESID 62 (D): CB 41.009 41.009 41.186 -0.177 RESID 63 (E): N 115.417 115.417 117.029 -1.612 RESID 63 (E): HA 4.121 4.121 4.464 -0.343 RESID 63 (E): C 178.265 178.265 178.403 -0.138 RESID 63 (E): CA 58.988 58.988 57.047 1.941 RESID 63 (E): CB 30.924 30.924 31.102 -0.177 RESID 64 (T): N 103.005 103.005 114.768 -11.763 RESID 64 (T): HA 4.579 4.579 4.064 0.515 RESID 64 (T): C 175.048 175.048 175.776 -0.728 RESID 64 (T): CA 62.248 62.248 64.514 -2.266 RESID 64 (T): CB 73.620 73.620 69.203 4.417 RESID 65 (G): N 110.471 110.471 110.097 0.374 RESID 65 (G): C 173.734 173.734 174.287 -0.553 RESID 65 (G): CA 45.675 45.675 45.524 0.151 RESID 66 (V): N 119.619 119.619 119.156 0.463 RESID 66 (V): HA 4.160 4.160 4.408 -0.248 RESID 66 (V): C 170.844 170.844 175.761 -4.917 RESID 66 (V): CA 60.981 60.981 62.299 -1.318 RESID 66 (V): CB 31.653 31.653 32.884 -1.231 RESID 67 (R): N 120.403 120.403 128.229 -7.826 RESID 67 (R): HA 5.238 5.238 4.979 0.259 RESID 67 (R): C 173.220 173.220 175.522 -2.302 RESID 67 (R): CA 53.925 53.925 53.960 -0.035 RESID 67 (R): CB 33.804 33.804 33.053 0.751 RESID 68 (L): N 126.577 126.577 122.674 3.903 RESID 68 (L): HA 5.459 5.459 5.119 0.340 RESID 68 (L): C 174.636 174.636 176.256 -1.620 RESID 68 (L): CA 54.601 54.601 53.907 0.694 RESID 68 (L): CB 45.216 45.216 43.238 1.978 RESID 69 (I): N 129.905 129.905 120.810 9.095 RESID 69 (I): HA 4.640 4.640 4.808 -0.168 RESID 69 (I): C 173.065 173.065 174.177 -1.112 RESID 69 (I): CA 60.414 60.414 59.852 0.562 RESID 69 (I): CB 40.067 40.067 40.654 -0.586 RESID 70 (A): N 133.029 133.029 131.452 1.577 RESID 70 (A): HA 5.036 5.036 4.751 0.285 RESID 70 (A): C 175.375 175.375 175.222 0.153 RESID 70 (A): CA 49.500 49.500 50.690 -1.190 RESID 70 (A): CB 19.405 19.405 20.354 -0.949 RESID 71 (V): N 123.813 123.813 125.550 -1.737 RESID 71 (V): HA 4.482 4.482 4.998 -0.516 RESID 71 (V): C 174.367 174.367 173.944 0.423 RESID 71 (V): CA 60.779 60.779 59.220 1.559 RESID 71 (V): CB 32.666 32.666 35.423 -2.757 RESID 72 (S): N 122.517 122.517 123.164 -0.647 RESID 72 (S): HA 3.865 3.865 4.750 -0.885 RESID 72 (S): C 176.426 176.426 175.853 0.573 RESID 72 (S): CA 56.172 56.172 56.097 0.075 RESID 72 (S): CB 62.901 62.901 64.063 -1.162 RESID 73 (I): N 119.576 119.576 120.890 -1.314 RESID 73 (I): HA 4.868 4.868 4.397 0.471 RESID 73 (I): C 176.271 176.271 175.056 1.215 RESID 73 (I): CA 60.100 60.100 61.032 -0.932 RESID 73 (I): CB 37.197 37.197 37.609 -0.412 RESID 74 (D): N 123.410 123.410 121.983 1.427 RESID 74 (D): HA 4.199 4.199 4.754 -0.555 RESID 74 (D): C 174.491 174.491 175.343 -0.852 RESID 74 (D): CA 55.760 55.760 53.571 2.189 RESID 74 (D): CB 41.437 41.437 42.726 -1.289 RESID 75 (E): N 120.980 120.980 118.841 2.139 RESID 75 (E): HA 4.682 4.682 4.340 0.342 RESID 75 (E): C 177.980 177.980 178.620 -0.640 RESID 75 (E): CA 55.019 55.019 57.065 -2.046 RESID 75 (E): CB 32.472 32.472 30.358 2.114 RESID 76 (G): N 109.958 109.958 110.061 -0.103 RESID 76 (G): C 177.210 177.210 175.575 1.635 RESID 76 (G): CA 46.652 46.652 47.419 -0.767 RESID 77 (Q): N 125.703 125.703 119.421 6.282 RESID 77 (Q): HA 4.196 4.196 4.044 0.152 RESID 77 (Q): C 178.298 178.298 177.375 0.923 RESID 77 (Q): CA 57.869 57.869 58.391 -0.522 RESID 77 (Q): CB 28.126 28.126 27.881 0.245 RESID 78 (N): N 117.664 117.664 118.341 -0.677 RESID 78 (N): HA 4.453 4.453 4.702 -0.249 RESID 78 (N): C 177.115 177.115 176.727 0.388 RESID 78 (N): CA 55.350 55.350 54.525 0.825 RESID 78 (N): CB 37.864 37.864 39.214 -1.350 RESID 79 (A): N 121.741 121.741 122.773 -1.032 RESID 79 (A): HA 3.891 3.891 4.218 -0.327 RESID 79 (A): C 179.621 179.621 179.288 0.333 RESID 79 (A): CA 54.769 54.769 53.786 0.983 RESID 79 (A): CB 18.206 18.206 18.027 0.179 RESID 80 (Q): N 114.342 114.342 117.993 -3.651 RESID 80 (Q): HA 4.210 4.210 4.125 0.085 RESID 80 (Q): C 176.696 176.696 177.190 -0.494 RESID 80 (Q): CA 57.253 57.253 57.497 -0.244 RESID 80 (Q): CB 28.322 28.322 27.892 0.430 RESID 81 (K): N 116.226 116.226 118.267 -2.041 RESID 81 (K): HA 4.180 4.180 4.357 -0.177 RESID 81 (K): C 177.722 177.722 178.337 -0.615 RESID 81 (K): CA 56.848 56.848 56.609 0.239 RESID 81 (K): CB 33.048 33.048 32.903 0.145 RESID 82 (V): N 120.163 120.163 119.856 0.307 RESID 82 (V): HA 3.397 3.397 3.847 -0.450 RESID 82 (V): C 176.247 176.247 178.058 -1.811 RESID 82 (V): CA 67.258 67.258 66.889 0.369 RESID 82 (V): CB 31.085 31.085 31.610 -0.525 RESID 83 (K): N 120.728 120.728 118.857 1.871 RESID 83 (K): HA 4.158 4.158 4.242 -0.084 RESID 83 (K): C 174.594 174.594 176.477 -1.883 RESID 83 (K): CA 61.809 61.809 61.854 -0.045 RESID 83 (K): CB 30.317 30.317 30.178 0.139 RESID 84 (P): HA 4.350 4.350 4.266 0.084 RESID 84 (P): C 179.998 179.998 178.682 1.316 RESID 84 (P): CA 65.813 65.813 65.630 0.183 RESID 84 (P): CB 30.283 30.283 31.379 -1.096 RESID 85 (L): N 120.765 120.765 118.958 1.807 RESID 85 (L): HA 3.918 3.918 3.791 0.127 RESID 85 (L): C 177.888 177.888 178.354 -0.466 RESID 85 (L): CA 58.005 58.005 57.494 0.511 RESID 85 (L): CB 42.101 42.101 41.015 1.086 RESID 86 (A): N 123.670 123.670 121.891 1.779 RESID 86 (A): HA 2.743 2.743 3.502 -0.759 RESID 86 (A): C 179.728 179.728 179.759 -0.031 RESID 86 (A): CA 54.774 54.774 55.268 -0.494 RESID 86 (A): CB 19.072 19.072 17.917 1.155 RESID 87 (D): N 117.639 117.639 118.334 -0.695 RESID 87 (D): HA 4.279 4.279 4.338 -0.059 RESID 87 (D): C 180.431 180.431 178.498 1.933 RESID 87 (D): CA 56.586 56.586 57.300 -0.714 RESID 87 (D): CB 39.823 39.823 40.734 -0.911 RESID 88 (G): N 108.238 108.238 107.505 0.733 RESID 88 (G): C 175.216 175.216 175.717 -0.501 RESID 88 (G): CA 46.250 46.250 45.926 0.324 RESID 89 (N): N 115.573 115.573 119.066 -3.493 RESID 89 (N): HA 4.602 4.602 4.402 0.200 RESID 89 (N): C 175.372 175.372 176.185 -0.813 RESID 89 (N): CA 53.360 53.360 53.552 -0.192 RESID 89 (N): CB 39.822 39.822 38.613 1.209 RESID 90 (G): N 109.618 109.618 106.004 3.614 RESID 90 (G): C 175.095 175.095 173.953 1.142 RESID 90 (G): CA 46.265 46.265 44.600 1.665 RESID 91 (W): N 117.678 117.678 122.073 -4.395 RESID 91 (W): HA 4.209 4.209 4.672 -0.463 RESID 91 (W): C 178.091 178.091 175.755 2.336 RESID 91 (W): CA 55.748 55.748 53.925 1.823 RESID 91 (W): CB 30.235 30.235 28.750 1.484 RESID 92 (E): N 120.230 120.230 126.948 -6.718 RESID 92 (E): HA 4.563 4.563 4.259 0.304 RESID 92 (E): C 176.086 176.086 174.599 1.487 RESID 92 (E): CA 54.856 54.856 55.158 -0.302 RESID 92 (E): CB 29.863 29.863 28.972 0.891 RESID 93 (Y): N 118.809 118.809 119.165 -0.356 RESID 93 (Y): HA 4.594 4.594 4.647 -0.053 RESID 93 (Y): C 175.068 175.068 175.178 -0.110 RESID 93 (Y): CA 53.914 53.914 56.231 -2.317 RESID 93 (Y): CB 38.532 38.532 40.234 -1.702 RESID 94 (E): N 124.019 124.019 121.815 2.204 RESID 94 (E): HA 4.679 4.679 4.495 0.184 RESID 94 (E): C 175.143 175.143 175.341 -0.198 RESID 94 (E): CA 56.550 56.550 56.040 0.510 RESID 94 (E): CB 30.023 30.023 29.906 0.117 RESID 95 (V): N 128.400 128.400 125.927 2.473 RESID 95 (V): HA 5.525 5.525 4.762 0.763 RESID 95 (V): C 175.119 175.119 174.644 0.475 RESID 95 (V): CA 60.741 60.741 61.809 -1.069 RESID 95 (V): CB 32.775 32.775 32.943 -0.168 RESID 96 (L): N 123.598 123.598 126.765 -3.167 RESID 96 (L): HA 4.937 4.937 4.866 0.071 RESID 96 (L): C 175.463 175.463 175.080 0.383 RESID 96 (L): CA 52.474 52.474 53.639 -1.165 RESID 96 (L): CB 44.256 44.256 45.659 -1.403 RESID 97 (L): N 121.684 121.684 123.503 -1.819 RESID 97 (L): HA 4.648 4.648 4.579 0.069 RESID 97 (L): C 175.441 175.441 174.865 0.576 RESID 97 (L): CA 53.821 53.821 53.722 0.099 RESID 97 (L): CB 41.005 41.005 43.071 -2.066 RESID 98 (D): N 129.551 129.551 124.361 5.190 RESID 98 (D): HA 5.379 5.379 4.546 0.833 RESID 98 (D): C 179.146 179.146 175.697 3.449 RESID 98 (D): CA 52.501 52.501 54.088 -1.587 RESID 98 (D): CB 41.467 41.467 42.468 -1.000 RESID 99 (S): N 113.854 113.854 121.746 -7.892 RESID 99 (S): HA 4.478 4.478 4.562 -0.084 RESID 99 (S): C 174.906 174.906 174.676 0.230 RESID 99 (S): CA 60.337 60.337 58.348 1.989 RESID 99 (S): CB 63.159 63.159 63.334 -0.174 RESID 100 (N): N 117.706 117.706 119.388 -1.682 RESID 100 (N): HA 5.128 5.128 4.874 0.254 RESID 100 (N): C 176.301 176.301 175.797 0.504 RESID 100 (N): CA 52.293 52.293 53.023 -0.730 RESID 100 (N): CB 40.019 40.019 40.721 -0.702 RESID 101 (G): N 109.370 109.370 107.873 1.497 RESID 101 (G): C 173.961 173.961 174.882 -0.921 RESID 101 (G): CA 46.247 46.247 46.052 0.195 RESID 102 (D): N 120.408 120.408 121.164 -0.756 RESID 102 (D): HA 4.358 4.358 4.796 -0.438 RESID 102 (D): C 179.226 179.226 177.098 2.128 RESID 102 (D): CA 57.949 57.949 55.154 2.795 RESID 102 (D): CB 41.956 41.956 41.109 0.847 RESID 103 (F): N 128.310 128.310 122.276 6.034 RESID 103 (F): HA 4.740 4.740 4.116 0.624 RESID 103 (F): C 177.159 177.159 176.470 0.689 RESID 103 (F): CA 58.179 58.179 61.772 -3.592 RESID 103 (F): CB 38.377 38.377 39.338 -0.961 RESID 104 (K): N 124.680 124.680 118.518 6.162 RESID 104 (K): HA 3.236 3.236 3.820 -0.584 RESID 104 (K): C 178.501 178.501 178.776 -0.275 RESID 104 (K): CA 59.627 59.627 59.754 -0.127 RESID 104 (K): CB 31.783 31.783 31.741 0.042 RESID 105 (R): N 117.225 117.225 119.559 -2.334 RESID 105 (R): HA 4.161 4.161 4.056 0.105 RESID 105 (R): C 180.709 180.709 178.819 1.890 RESID 105 (R): CA 59.540 59.540 58.534 1.006 RESID 105 (R): CB 30.477 30.477 30.027 0.450 RESID 106 (A): N 123.074 123.074 122.955 0.119 RESID 106 (A): HA 4.147 4.147 4.044 0.103 RESID 106 (A): C 178.968 178.968 179.246 -0.278 RESID 106 (A): CA 54.594 54.594 54.590 0.004 RESID 106 (A): CB 18.287 18.287 18.552 -0.265 RESID 107 (M): N 113.426 113.426 114.505 -1.079 RESID 107 (M): HA 4.282 4.282 4.148 0.134 RESID 107 (M): C 174.904 174.904 175.854 -0.950 RESID 107 (M): CA 53.563 53.563 54.823 -1.260 RESID 107 (M): CB 31.370 31.370 31.963 -0.593 RESID 108 (N): N 117.106 117.106 117.735 -0.629 RESID 108 (N): HA 4.214 4.214 4.357 -0.143 RESID 108 (N): C 174.393 174.393 173.009 1.384 RESID 108 (N): CA 53.938 53.938 53.728 0.210 RESID 108 (N): CB 37.254 37.254 37.434 -0.180 RESID 109 (V): N 119.651 119.651 122.631 -2.980 RESID 109 (V): HA 3.726 3.726 4.181 -0.455 RESID 109 (V): C 175.377 175.377 174.888 0.489 RESID 109 (V): CA 62.727 62.727 61.367 1.360 RESID 109 (V): CB 31.792 31.792 31.354 0.438 RESID 110 (S): N 122.808 122.808 121.581 1.227 RESID 110 (S): HA 4.316 4.316 4.336 -0.020 RESID 110 (S): C 173.382 173.382 173.860 -0.478 RESID 110 (S): CA 57.741 57.741 60.002 -2.261 RESID 110 (S): CB 63.635 63.635 63.670 -0.035 RESID 111 (L): N 123.879 123.879 120.115 3.764 RESID 111 (L): HA 4.345 4.345 4.491 -0.146 RESID 111 (L): C 175.207 175.207 174.891 0.316 RESID 111 (L): CA 55.023 55.023 54.301 0.722 RESID 111 (L): CB 43.342 43.342 44.830 -1.488 RESID 112 (I): N 112.832 112.832 121.065 -8.233 RESID 112 (I): HA 4.614 4.614 4.548 0.066 RESID 112 (I): C 173.913 173.913 174.318 -0.405 RESID 112 (I): CA 57.945 57.945 57.992 -0.047 RESID 112 (I): CB 39.832 39.832 38.175 1.657 RESID 113 (P): HA 4.619 4.619 4.957 -0.338 RESID 113 (P): C 174.724 174.724 175.762 -1.038 RESID 113 (P): CA 62.974 62.974 62.028 0.946 RESID 113 (P): CB 35.464 35.464 33.046 2.418 RESID 114 (A): N 126.123 126.123 123.467 2.656 RESID 114 (A): HA 5.169 5.169 4.944 0.225 RESID 114 (A): C 175.133 175.133 176.485 -1.352 RESID 114 (A): CA 51.816 51.816 50.651 1.165 RESID 114 (A): CB 22.527 22.527 21.591 0.936 RESID 115 (V): N 121.347 121.347 123.612 -2.265 RESID 115 (V): HA 5.587 5.587 4.683 0.904 RESID 115 (V): C 173.506 173.506 174.730 -1.224 RESID 115 (V): CA 60.027 60.027 61.789 -1.762 RESID 115 (V): CB 35.572 35.572 33.192 2.380 RESID 116 (F): N 122.258 122.258 127.765 -5.507 RESID 116 (F): HA 5.625 5.625 5.367 0.258 RESID 116 (F): C 175.842 175.842 174.941 0.901 RESID 116 (F): CA 55.997 55.997 56.562 -0.565 RESID 116 (F): CB 43.024 43.024 41.934 1.090 RESID 117 (I): N 119.538 119.538 124.559 -5.021 RESID 117 (I): HA 5.131 5.131 4.749 0.382 RESID 117 (I): C 174.029 174.029 175.053 -1.024 RESID 117 (I): CA 60.766 60.766 60.836 -0.070 RESID 117 (I): CB 40.483 40.483 39.969 0.514 RESID 118 (V): N 128.664 128.664 126.713 1.951 RESID 118 (V): HA 5.015 5.015 4.753 0.262 RESID 118 (V): C 175.865 175.865 175.879 -0.014 RESID 118 (V): CA 59.452 59.452 60.688 -1.236 RESID 118 (V): CB 34.291 34.291 32.324 1.967 RESID 119 (D): N 125.150 125.150 128.450 -3.300 RESID 119 (D): HA 4.425 4.425 4.618 -0.193 RESID 119 (D): C 177.927 177.927 177.732 0.195 RESID 119 (D): CA 52.485 52.485 54.780 -2.295 RESID 119 (D): CB 41.767 41.767 43.913 -2.146 RESID 120 (G): N 105.476 105.476 111.519 -6.043 RESID 120 (G): C 173.647 173.647 176.564 -2.917 RESID 120 (G): CA 46.183 46.183 46.977 -0.794 RESID 121 (N): N 116.298 116.298 120.908 -4.610 RESID 121 (N): HA 4.928 4.928 4.546 0.382 RESID 121 (N): C 175.582 175.582 175.928 -0.346 RESID 121 (N): CA 52.432 52.432 54.657 -2.225 RESID 121 (N): CB 39.681 39.681 39.292 0.389 RESID 122 (G): N 108.324 108.324 105.947 2.377 RESID 122 (G): C 173.243 173.243 172.930 0.313 RESID 122 (G): CA 45.825 45.825 45.274 0.551 RESID 123 (K): N 120.318 120.318 118.391 1.927 RESID 123 (K): HA 4.581 4.581 4.850 -0.269 RESID 123 (K): C 176.490 176.490 175.194 1.296 RESID 123 (K): CA 54.680 54.680 53.708 0.972 RESID 123 (K): CB 33.007 33.007 35.568 -2.561 RESID 124 (I): N 124.145 124.145 123.567 0.578 RESID 124 (I): HA 4.430 4.430 4.282 0.148 RESID 124 (I): C 177.303 177.303 176.508 0.795 RESID 124 (I): CA 62.482 62.482 63.122 -0.640 RESID 124 (I): CB 37.657 37.657 37.912 -0.255 RESID 125 (V): N 118.987 118.987 128.504 -9.517 RESID 125 (V): HA 4.653 4.653 4.265 0.388 RESID 125 (V): C 175.155 175.155 174.844 0.311 RESID 125 (V): CA 60.521 60.521 62.248 -1.727 RESID 125 (V): CB 32.977 32.977 34.176 -1.199 RESID 126 (Y): N 122.050 122.050 120.811 1.239 RESID 126 (Y): HA 4.816 4.816 4.666 0.150 RESID 126 (Y): C 172.978 172.978 172.798 0.180 RESID 126 (Y): CA 57.932 57.932 57.738 0.194 RESID 126 (Y): CB 42.882 42.882 41.642 1.240 RESID 127 (N): N 124.458 124.458 124.852 -0.394 RESID 127 (N): HA 5.155 5.155 5.084 0.071 RESID 127 (N): C 172.175 172.175 173.046 -0.871 RESID 127 (N): CA 51.828 51.828 51.490 0.338 RESID 127 (N): CB 42.736 42.736 40.573 2.163 RESID 128 (H): N 119.649 119.649 123.393 -3.744 RESID 128 (H): HA 4.472 4.472 4.612 -0.140 RESID 128 (H): C 173.291 173.291 173.882 -0.591 RESID 128 (H): CA 55.948 55.948 55.437 0.511 RESID 128 (H): CB 32.510 32.510 32.254 0.256 RESID 129 (T): N 123.076 123.076 123.575 -0.499 RESID 129 (T): HA 5.040 5.040 4.298 0.742 RESID 129 (T): C 174.065 174.065 174.509 -0.444 RESID 129 (T): CA 60.620 60.620 62.311 -1.691 RESID 129 (T): CB 70.615 70.615 69.171 1.444 RESID 130 (G): N 109.396 109.396 116.823 -7.427 RESID 130 (G): C 172.612 172.612 174.110 -1.498 RESID 130 (G): CA 43.483 43.483 45.748 -2.265 RESID 131 (Y): N 118.589 118.589 116.681 1.908 RESID 131 (Y): HA 4.931 4.931 4.447 0.484 RESID 131 (Y): C 173.857 173.857 177.319 -3.462 RESID 131 (Y): CA 58.772 58.772 58.109 0.663 RESID 131 (Y): CB 41.992 41.992 39.285 2.707 RESID 132 (T): N 123.208 123.208 108.356 14.852 RESID 132 (T): HA 4.103 4.103 3.520 0.583 RESID 132 (T): C 171.416 171.416 173.624 -2.208 RESID 132 (T): CA 59.561 59.561 63.616 -4.055 RESID 132 (T): CB 70.663 70.663 67.433 3.230 RESID 133 (E): N 123.118 123.118 123.079 0.039 RESID 133 (E): HA 3.809 3.809 4.513 -0.704 RESID 133 (E): C 177.347 177.347 175.632 1.715 RESID 133 (E): CA 58.737 58.737 56.128 2.609 RESID 133 (E): CB 29.157 29.157 31.924 -2.767 RESID 134 (G): N 114.665 114.665 112.342 2.323 RESID 134 (G): C 177.490 177.490 173.943 3.547 RESID 134 (G): CA 45.465 45.465 45.213 0.252 RESID 135 (G): N 110.541 110.541 106.988 3.553 RESID 135 (G): C 176.161 176.161 174.967 1.194 RESID 135 (G): CA 46.742 46.742 44.537 2.205 RESID 136 (E): N 123.528 123.528 120.963 2.565 RESID 136 (E): HA 4.413 4.413 4.014 0.399 RESID 136 (E): C 176.984 176.984 178.423 -1.439 RESID 136 (E): CA 58.956 58.956 58.709 0.247 RESID 136 (E): CB 27.378 27.378 28.770 -1.392 RESID 137 (A): N 124.957 124.957 122.381 2.576 RESID 137 (A): HA 4.289 4.289 4.049 0.240 RESID 137 (A): C 180.111 180.111 179.827 0.284 RESID 137 (A): CA 54.647 54.647 55.003 -0.356 RESID 137 (A): CB 18.355 18.355 17.926 0.429 RESID 138 (E): N 115.858 115.858 118.904 -3.046 RESID 138 (E): HA 3.891 3.891 3.834 0.057 RESID 138 (E): C 178.320 178.320 178.841 -0.521 RESID 138 (E): CA 58.320 58.320 58.802 -0.482 RESID 138 (E): CB 29.997 29.997 29.197 0.800 RESID 139 (L): N 115.828 115.828 120.727 -4.899 RESID 139 (L): HA 3.639 3.639 3.889 -0.250 RESID 139 (L): C 177.861 177.861 178.776 -0.915 RESID 139 (L): CA 56.736 56.736 58.178 -1.442 RESID 139 (L): CB 41.191 41.191 41.565 -0.373 RESID 140 (I): N 115.259 115.259 119.110 -3.851 RESID 140 (I): HA 3.446 3.446 3.176 0.270 RESID 140 (I): C 176.085 176.085 177.925 -1.840 RESID 140 (I): CA 58.843 58.843 64.056 -5.213 RESID 140 (I): CB 36.427 36.427 36.658 -0.231 RESID 141 (K): N 123.581 123.581 120.615 2.966 RESID 141 (K): HA 3.828 3.828 3.739 0.089 RESID 141 (K): C 178.695 178.695 178.894 -0.199 RESID 141 (K): CA 60.198 60.198 59.980 0.218 RESID 141 (K): CB 32.514 32.514 32.183 0.331 RESID 142 (K): N 117.930 117.930 118.208 -0.278 RESID 142 (K): HA 4.048 4.048 3.949 0.099 RESID 142 (K): C 178.607 178.607 179.095 -0.488 RESID 142 (K): CA 57.133 57.133 58.308 -1.175 RESID 142 (K): CB 30.271 30.271 31.833 -1.562 RESID 143 (V): N 118.802 118.802 119.519 -0.717 RESID 143 (V): HA 3.320 3.320 3.475 -0.155 RESID 143 (V): C 177.590 177.590 177.885 -0.295 RESID 143 (V): CA 67.448 67.448 66.794 0.654 RESID 143 (V): CB 31.302 31.302 31.172 0.130 RESID 144 (R): N 117.949 117.949 117.728 0.221 RESID 144 (R): HA 3.708 3.708 4.127 -0.419 RESID 144 (R): C 178.924 178.924 178.512 0.412 RESID 144 (R): CA 60.256 60.256 58.481 1.775 RESID 144 (R): CB 30.220 30.220 29.829 0.391 RESID 145 (E): N 118.177 118.177 120.715 -2.538 RESID 145 (E): HA 3.988 3.988 4.104 -0.116 RESID 145 (E): C 178.729 178.729 178.929 -0.200 RESID 145 (E): CA 58.947 58.947 58.873 0.074 RESID 145 (E): CB 29.598 29.598 29.032 0.566 RESID 146 (L): N 118.405 118.405 119.871 -1.466 RESID 146 (L): HA 4.201 4.201 4.030 0.171 RESID 146 (L): C 179.613 179.613 179.067 0.546 RESID 146 (L): CA 56.875 56.875 57.852 -0.977 RESID 146 (L): CB 42.336 42.336 41.527 0.809 RESID 147 (V): N 114.804 114.804 118.136 -3.332 RESID 147 (V): HA 4.144 4.144 3.700 0.444 RESID 147 (V): C 177.093 177.093 177.802 -0.709 RESID 147 (V): CA 63.374 63.374 65.728 -2.354 RESID 147 (V): CB 32.008 32.008 30.921 1.087 RESID 148 (K): N 121.535 121.535 117.972 3.563 RESID 148 (K): HA 4.152 4.152 4.213 -0.061 RESID 148 (K): C 177.623 177.623 178.986 -1.363 RESID 148 (K): CA 57.966 57.966 59.642 -1.676 RESID 148 (K): CB 32.445 32.445 32.614 -0.169 RESID 149 (E): N 119.742 119.742 120.192 -0.450 RESID 149 (E): HA 4.235 4.235 4.220 0.015 RESID 149 (E): C 177.424 177.424 178.148 -0.724 RESID 149 (E): CA 57.211 57.211 58.720 -1.509 RESID 149 (E): CB 29.753 29.753 29.992 -0.239 RESID 150 (G): N 108.215 108.215 104.256 3.959 RESID 150 (G): C 174.247 174.247 174.233 0.014 RESID 150 (G): CA 45.477 45.477 45.090 0.387 RESID 151 (H): N 117.714 117.714 118.321 -0.607 RESID 151 (H): C 174.561 174.561 173.699 0.862 RESID 151 (H): CA 55.467 55.467 56.763 -1.296 RESID 151 (H): CB 28.982 28.982 31.530 -2.548 RESID 155 (H): HA 4.652 4.652 4.971 -0.319 RESID 155 (H): C 173.557 173.557 173.863 -0.306 RESID 155 (H): CA 55.602 55.602 54.720 0.882 RESID 155 (H): CB 29.486 29.486 31.028 -1.542 N HA C CA CB H RESID 6 (Y): -5.746 -0.706 -0.988 -0.744 -0.742 ----- RESID 7 (A): 6.220 -0.192 0.551 0.122 -0.142 ----- RESID 8 (Q): ----- 0.780 0.984 -1.906 2.938 ----- RESID 9 (L): 3.579 -0.061 -0.671 -0.055 0.596 ----- RESID 10 (P): ----- 0.067 -1.290 -0.551 0.490 ----- RESID 11 (A): -0.342 -0.075 -2.030 0.042 1.122 ----- RESID 12 (V): 3.005 -0.067 -0.868 -0.383 -0.036 ----- RESID 13 (S): 0.042 0.241 -0.854 -0.126 0.654 ----- RESID 14 (L): -1.501 0.385 0.037 -0.171 -0.028 ----- RESID 15 (K): -0.995 0.310 1.036 0.501 0.763 ----- RESID 16 (N): -7.038 0.716 1.127 -1.872 0.675 ----- RESID 17 (I): -7.563 0.371 -0.880 -0.406 0.897 ----- RESID 18 (E): -0.481 0.349 -0.412 -0.922 0.069 ----- RESID 19 (G): 0.145 ----- 0.916 0.189 ----- ----- RESID 20 (K): 2.432 0.039 0.207 -0.440 -0.011 ----- RESID 21 (T): -2.210 0.078 0.086 0.543 0.540 ----- RESID 22 (V): 2.322 -0.298 0.371 1.600 -1.047 ----- RESID 23 (Q): -1.757 0.107 1.554 -1.128 -1.206 ----- RESID 24 (T): -0.639 -0.441 -2.192 -0.220 -0.285 ----- RESID 25 (N): -5.612 -0.087 -0.577 -0.391 -2.399 ----- RESID 26 (K): 2.950 -0.118 0.208 -0.988 -0.611 ----- RESID 27 (L): -2.513 -0.108 0.573 -0.081 -0.267 ----- RESID 28 (E): -6.321 -0.569 -0.212 0.953 0.191 ----- RESID 29 (N): -0.205 0.334 -0.522 -1.570 -0.952 ----- RESID 30 (A): 3.007 -0.176 1.153 0.279 -2.667 ----- RESID 31 (G): -2.993 ----- 1.536 -0.034 ----- ----- RESID 32 (K): -0.125 0.001 0.054 0.370 -2.504 ----- RESID 33 (P): ----- 0.229 -1.273 0.301 0.440 ----- RESID 34 (M): -0.999 -0.201 -1.061 -0.197 0.186 ----- RESID 35 (I): 0.809 -0.248 -0.443 -0.630 0.031 ----- RESID 36 (I): -1.552 0.383 -0.325 -0.580 0.798 ----- RESID 37 (S): -1.193 0.219 0.340 -1.049 1.460 ----- RESID 38 (F): 1.793 0.376 0.589 0.311 1.912 ----- RESID 39 (F): 0.565 0.545 -2.397 0.508 2.827 ----- RESID 40 (A): -3.914 0.171 0.152 -0.126 2.803 ----- RESID 41 (T): -1.623 0.039 -1.446 0.244 0.985 ----- RESID 42 (N): -6.539 0.026 0.160 0.105 1.189 ----- RESID 43 (C): 0.023 0.343 0.480 -1.053 -2.475 ----- RESID 44 (K): 8.154 -0.509 1.249 7.314 -2.743 ----- RESID 45 (P): ----- 0.034 2.119 3.019 1.034 ----- RESID 46 (C): -4.186 -0.187 0.676 2.125 1.266 ----- RESID 47 (L): -2.907 -0.141 3.798 3.158 1.119 ----- RESID 48 (R): -1.801 0.063 0.766 -0.202 -0.529 ----- RESID 49 (E): 0.102 -0.716 -1.347 -0.162 -2.602 ----- RESID 50 (L): -3.801 -0.147 1.411 0.577 -0.107 ----- RESID 51 (K): 3.192 0.484 -1.397 -1.158 -0.239 ----- RESID 52 (A): 1.256 -0.255 1.709 0.336 -1.101 ----- RESID 53 (I): -2.435 0.025 -0.707 -0.171 0.981 ----- RESID 54 (Q): 2.863 -0.416 -1.394 0.608 -1.205 ----- RESID 55 (E): -3.571 -0.132 0.013 -0.027 -0.090 ----- RESID 56 (V): -4.783 0.125 0.567 0.544 2.416 ----- RESID 57 (Y): 0.081 -0.152 0.417 -2.145 0.215 ----- RESID 58 (A): -0.910 0.262 1.351 0.262 -0.511 ----- RESID 59 (D): -1.192 -0.238 0.750 -0.103 -1.387 ----- RESID 60 (W): 2.849 0.042 2.320 0.276 0.454 ----- RESID 61 (Q): 5.259 -0.343 0.523 2.885 2.138 ----- RESID 62 (D): 1.496 -0.075 0.323 0.373 -0.177 ----- RESID 63 (E): -1.612 -0.343 -0.138 1.941 -0.177 ----- RESID 64 (T): -11.763 0.515 -0.728 -2.266 4.417 ----- RESID 65 (G): 0.374 ----- -0.553 0.151 ----- ----- RESID 66 (V): 0.463 -0.248 -4.917 -1.318 -1.231 ----- RESID 67 (R): -7.826 0.259 -2.302 -0.035 0.751 ----- RESID 68 (L): 3.903 0.340 -1.620 0.694 1.978 ----- RESID 69 (I): 9.095 -0.168 -1.112 0.562 -0.586 ----- RESID 70 (A): 1.577 0.285 0.153 -1.190 -0.949 ----- RESID 71 (V): -1.737 -0.516 0.423 1.559 -2.757 ----- RESID 72 (S): -0.647 -0.885 0.573 0.075 -1.162 ----- RESID 73 (I): -1.314 0.471 1.215 -0.932 -0.412 ----- RESID 74 (D): 1.427 -0.555 -0.852 2.189 -1.289 ----- RESID 75 (E): 2.139 0.342 -0.640 -2.046 2.114 ----- RESID 76 (G): -0.103 ----- 1.635 -0.767 ----- ----- RESID 77 (Q): 6.282 0.152 0.923 -0.522 0.245 ----- RESID 78 (N): -0.677 -0.249 0.388 0.825 -1.350 ----- RESID 79 (A): -1.032 -0.327 0.333 0.983 0.179 ----- RESID 80 (Q): -3.651 0.085 -0.494 -0.244 0.430 ----- RESID 81 (K): -2.041 -0.177 -0.615 0.239 0.145 ----- RESID 82 (V): 0.307 -0.450 -1.811 0.369 -0.525 ----- RESID 83 (K): 1.871 -0.084 -1.883 -0.045 0.139 ----- RESID 84 (P): ----- 0.084 1.316 0.183 -1.096 ----- RESID 85 (L): 1.807 0.127 -0.466 0.511 1.086 ----- RESID 86 (A): 1.779 -0.759 -0.031 -0.494 1.155 ----- RESID 87 (D): -0.695 -0.059 1.933 -0.714 -0.911 ----- RESID 88 (G): 0.733 ----- -0.501 0.324 ----- ----- RESID 89 (N): -3.493 0.200 -0.813 -0.192 1.209 ----- RESID 90 (G): 3.614 ----- 1.142 1.665 ----- ----- RESID 91 (W): -4.395 -0.463 2.336 1.823 1.484 ----- RESID 92 (E): -6.718 0.304 1.487 -0.302 0.891 ----- RESID 93 (Y): -0.356 -0.053 -0.110 -2.317 -1.702 ----- RESID 94 (E): 2.204 0.184 -0.198 0.510 0.117 ----- RESID 95 (V): 2.473 0.763 0.475 -1.069 -0.168 ----- RESID 96 (L): -3.167 0.071 0.383 -1.165 -1.403 ----- RESID 97 (L): -1.819 0.069 0.576 0.099 -2.066 ----- RESID 98 (D): 5.190 0.833 3.449 -1.587 -1.000 ----- RESID 99 (S): -7.892 -0.084 0.230 1.989 -0.174 ----- RESID 100 (N): -1.682 0.254 0.504 -0.730 -0.702 ----- RESID 101 (G): 1.497 ----- -0.921 0.195 ----- ----- RESID 102 (D): -0.756 -0.438 2.128 2.795 0.847 ----- RESID 103 (F): 6.034 0.624 0.689 -3.592 -0.961 ----- RESID 104 (K): 6.162 -0.584 -0.275 -0.127 0.042 ----- RESID 105 (R): -2.334 0.105 1.890 1.006 0.450 ----- RESID 106 (A): 0.119 0.103 -0.278 0.004 -0.265 ----- RESID 107 (M): -1.079 0.134 -0.950 -1.260 -0.593 ----- RESID 108 (N): -0.629 -0.143 1.384 0.210 -0.180 ----- RESID 109 (V): -2.980 -0.455 0.489 1.360 0.438 ----- RESID 110 (S): 1.227 -0.020 -0.478 -2.261 -0.035 ----- RESID 111 (L): 3.764 -0.146 0.316 0.722 -1.488 ----- RESID 112 (I): -8.233 0.066 -0.405 -0.047 1.657 ----- RESID 113 (P): ----- -0.338 -1.038 0.946 2.418 ----- RESID 114 (A): 2.656 0.225 -1.352 1.165 0.936 ----- RESID 115 (V): -2.265 0.904 -1.224 -1.762 2.380 ----- RESID 116 (F): -5.507 0.258 0.901 -0.565 1.090 ----- RESID 117 (I): -5.021 0.382 -1.024 -0.070 0.514 ----- RESID 118 (V): 1.951 0.262 -0.014 -1.236 1.967 ----- RESID 119 (D): -3.300 -0.193 0.195 -2.295 -2.146 ----- RESID 120 (G): -6.043 ----- -2.917 -0.794 ----- ----- RESID 121 (N): -4.610 0.382 -0.346 -2.225 0.389 ----- RESID 122 (G): 2.377 ----- 0.313 0.551 ----- ----- RESID 123 (K): 1.927 -0.269 1.296 0.972 -2.561 ----- RESID 124 (I): 0.578 0.148 0.795 -0.640 -0.255 ----- RESID 125 (V): -9.517 0.388 0.311 -1.727 -1.199 ----- RESID 126 (Y): 1.239 0.150 0.180 0.194 1.240 ----- RESID 127 (N): -0.394 0.071 -0.871 0.338 2.163 ----- RESID 128 (H): -3.744 -0.140 -0.591 0.511 0.256 ----- RESID 129 (T): -0.499 0.742 -0.444 -1.691 1.444 ----- RESID 130 (G): -7.427 ----- -1.498 -2.265 ----- ----- RESID 131 (Y): 1.908 0.484 -3.462 0.663 2.707 ----- RESID 132 (T): 14.852 0.583 -2.208 -4.055 3.230 ----- RESID 133 (E): 0.039 -0.704 1.715 2.609 -2.767 ----- RESID 134 (G): 2.323 ----- 3.547 0.252 ----- ----- RESID 135 (G): 3.553 ----- 1.194 2.205 ----- ----- RESID 136 (E): 2.565 0.399 -1.439 0.247 -1.392 ----- RESID 137 (A): 2.576 0.240 0.284 -0.356 0.429 ----- RESID 138 (E): -3.046 0.057 -0.521 -0.482 0.800 ----- RESID 139 (L): -4.899 -0.250 -0.915 -1.442 -0.373 ----- RESID 140 (I): -3.851 0.270 -1.840 -5.213 -0.231 ----- RESID 141 (K): 2.966 0.089 -0.199 0.218 0.331 ----- RESID 142 (K): -0.278 0.099 -0.488 -1.175 -1.562 ----- RESID 143 (V): -0.717 -0.155 -0.295 0.654 0.130 ----- RESID 144 (R): 0.221 -0.419 0.412 1.775 0.391 ----- RESID 145 (E): -2.538 -0.116 -0.200 0.074 0.566 ----- RESID 146 (L): -1.466 0.171 0.546 -0.977 0.809 ----- RESID 147 (V): -3.332 0.444 -0.709 -2.354 1.087 ----- RESID 148 (K): 3.563 -0.061 -1.363 -1.676 -0.169 ----- RESID 149 (E): -0.450 0.015 -0.724 -1.509 -0.239 ----- RESID 150 (G): 3.959 ----- 0.014 0.387 ----- ----- RESID 151 (H): -0.607 ----- 0.862 -1.296 -2.548 ----- RESID 155 (H): ----- -0.319 -0.306 0.882 -1.542 ----- DATA CS_STAT_INFO N RMS: 3.815 ppm Count: 141 Average Difference: 0.508 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 147 Average Difference: -0.040 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 148 Average Difference: 0.014 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.436 ppm Count: 148 Average Difference: 0.102 +/- 1.437 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 135 Average Difference: -0.076 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 117.619 -2.678 RESID 5 (T): HA 4.198 4.198 4.743 -0.545 RESID 5 (T): C 174.003 174.003 172.500 1.503 RESID 5 (T): CA 61.656 61.656 62.066 -0.410 RESID 5 (T): CB 69.504 69.504 68.604 0.900 RESID 6 (Y): N 122.062 122.062 125.265 -3.203 RESID 6 (Y): HA 4.728 4.728 5.438 -0.710 RESID 6 (Y): C 175.518 175.518 174.392 1.126 RESID 6 (Y): CA 57.113 57.113 57.217 -0.103 RESID 6 (Y): CB 39.272 39.272 41.082 -1.810 RESID 7 (A): N 124.450 124.450 117.255 7.195 RESID 7 (A): HA 4.423 4.423 4.613 -0.190 RESID 7 (A): C 176.982 176.982 175.440 1.542 RESID 7 (A): CA 52.262 52.262 51.911 0.351 RESID 7 (A): CB 19.732 19.732 21.514 -1.782 RESID 8 (Q): HA 4.696 4.696 4.458 0.238 RESID 8 (Q): C 175.508 175.508 174.711 0.797 RESID 8 (Q): CA 54.588 54.588 55.739 -1.151 RESID 8 (Q): CB 29.593 29.593 27.553 2.040 RESID 9 (L): N 122.487 122.487 126.020 -3.533 RESID 9 (L): HA 4.474 4.474 4.848 -0.374 RESID 9 (L): C 174.640 174.640 174.675 -0.035 RESID 9 (L): CA 53.028 53.028 51.655 1.373 RESID 9 (L): CB 42.414 42.414 42.966 -0.552 RESID 10 (P): HA 4.472 4.472 4.421 0.051 RESID 10 (P): C 174.783 174.783 176.350 -1.567 RESID 10 (P): CA 62.210 62.210 62.592 -0.382 RESID 10 (P): CB 32.821 32.821 32.416 0.405 RESID 11 (A): N 124.416 124.416 125.259 -0.843 RESID 11 (A): HA 4.224 4.224 4.268 -0.044 RESID 11 (A): C 174.909 174.909 177.108 -2.199 RESID 11 (A): CA 52.203 52.203 52.408 -0.205 RESID 11 (A): CB 18.839 18.839 18.222 0.617 RESID 12 (V): N 125.077 125.077 124.917 0.160 RESID 12 (V): HA 4.223 4.223 4.399 -0.176 RESID 12 (V): C 174.158 174.158 174.112 0.046 RESID 12 (V): CA 60.890 60.890 60.343 0.547 RESID 12 (V): CB 35.093 35.093 36.230 -1.137 RESID 13 (S): N 121.215 121.215 119.639 1.576 RESID 13 (S): HA 5.237 5.237 5.298 -0.061 RESID 13 (S): C 173.359 173.359 173.987 -0.628 RESID 13 (S): CA 57.182 57.182 57.020 0.162 RESID 13 (S): CB 63.568 63.568 63.922 -0.354 RESID 14 (L): N 125.354 125.354 124.091 1.263 RESID 14 (L): HA 4.894 4.894 4.666 0.228 RESID 14 (L): C 175.011 175.011 175.981 -0.970 RESID 14 (L): CA 53.484 53.484 53.273 0.211 RESID 14 (L): CB 44.239 44.239 44.886 -0.647 RESID 15 (K): N 118.560 118.560 118.936 -0.376 RESID 15 (K): HA 5.383 5.383 5.200 0.183 RESID 15 (K): C 176.965 176.965 176.726 0.239 RESID 15 (K): CA 54.561 54.561 53.553 1.008 RESID 15 (K): CB 35.204 35.204 33.514 1.690 RESID 16 (N): N 116.960 116.960 121.320 -4.360 RESID 16 (N): HA 5.680 5.680 4.819 0.861 RESID 16 (N): C 179.104 179.104 178.040 1.064 RESID 16 (N): CA 50.405 50.405 52.672 -2.267 RESID 16 (N): CB 40.083 40.083 39.170 0.912 RESID 17 (I): N 111.601 111.601 117.882 -6.281 RESID 17 (I): HA 4.190 4.190 3.885 0.305 RESID 17 (I): C 176.273 176.273 176.977 -0.704 RESID 17 (I): CA 64.251 64.251 64.544 -0.293 RESID 17 (I): CB 38.499 38.499 37.518 0.981 RESID 18 (E): N 118.992 118.992 120.545 -1.553 RESID 18 (E): HA 4.503 4.503 4.170 0.333 RESID 18 (E): C 176.758 176.758 177.077 -0.319 RESID 18 (E): CA 55.977 55.977 56.642 -0.665 RESID 18 (E): CB 29.435 29.435 29.963 -0.528 RESID 19 (G): N 107.086 107.086 107.419 -0.333 RESID 19 (G): C 174.212 174.212 173.184 1.028 RESID 19 (G): CA 45.220 45.220 45.041 0.179 RESID 20 (K): N 122.194 122.194 119.798 2.396 RESID 20 (K): HA 4.441 4.441 4.420 0.021 RESID 20 (K): C 176.018 176.018 175.593 0.425 RESID 20 (K): CA 54.990 54.990 55.583 -0.593 RESID 20 (K): CB 33.152 33.152 33.557 -0.405 RESID 21 (T): N 119.472 119.472 121.544 -2.072 RESID 21 (T): HA 4.480 4.480 4.787 -0.307 RESID 21 (T): C 173.994 173.994 174.738 -0.744 RESID 21 (T): CA 63.904 63.904 63.181 0.723 RESID 21 (T): CB 69.032 69.032 68.328 0.704 RESID 22 (V): N 129.625 129.625 123.565 6.060 RESID 22 (V): HA 4.157 4.157 4.607 -0.450 RESID 22 (V): C 173.673 173.673 174.396 -0.723 RESID 22 (V): CA 61.070 61.070 59.879 1.191 RESID 22 (V): CB 35.139 35.139 34.095 1.044 RESID 23 (Q): N 123.684 123.684 126.388 -2.704 RESID 23 (Q): HA 5.055 5.055 4.898 0.157 RESID 23 (Q): C 179.045 179.045 177.887 1.158 RESID 23 (Q): CA 53.588 53.588 55.195 -1.607 RESID 23 (Q): CB 29.296 29.296 30.027 -0.731 RESID 24 (T): N 117.201 117.201 117.414 -0.213 RESID 24 (T): HA 3.470 3.470 3.931 -0.461 RESID 24 (T): C 174.482 174.482 176.559 -2.077 RESID 24 (T): CA 65.770 65.770 65.652 0.118 RESID 24 (T): CB 68.375 68.375 68.536 -0.161 RESID 25 (N): N 113.441 113.441 117.916 -4.475 RESID 25 (N): HA 4.501 4.501 4.631 -0.130 RESID 25 (N): C 174.968 174.968 175.219 -0.251 RESID 25 (N): CA 54.142 54.142 54.235 -0.093 RESID 25 (N): CB 35.940 35.940 38.774 -2.834 RESID 26 (K): N 118.724 118.724 116.994 1.730 RESID 26 (K): HA 4.321 4.321 4.279 0.042 RESID 26 (K): C 176.470 176.470 175.666 0.804 RESID 26 (K): CA 54.116 54.116 55.179 -1.063 RESID 26 (K): CB 31.801 31.801 32.529 -0.728 RESID 27 (L): N 122.384 122.384 125.118 -2.734 RESID 27 (L): HA 4.315 4.315 4.290 0.025 RESID 27 (L): C 175.735 175.735 175.443 0.292 RESID 27 (L): CA 55.190 55.190 55.749 -0.559 RESID 27 (L): CB 42.438 42.438 42.433 0.005 RESID 28 (E): N 118.714 118.714 126.207 -7.493 RESID 28 (E): HA 4.654 4.654 4.776 -0.122 RESID 28 (E): C 175.004 175.004 175.356 -0.352 RESID 28 (E): CA 55.033 55.033 54.842 0.191 RESID 28 (E): CB 32.471 32.471 33.223 -0.752 RESID 29 (N): N 118.958 118.958 121.608 -2.650 RESID 29 (N): HA 5.039 5.039 4.745 0.294 RESID 29 (N): C 175.106 175.106 174.831 0.275 RESID 29 (N): CA 52.172 52.172 53.713 -1.541 RESID 29 (N): CB 39.065 39.065 40.275 -1.210 RESID 30 (A): N 122.943 122.943 119.020 3.923 RESID 30 (A): HA 4.118 4.118 4.306 -0.188 RESID 30 (A): C 177.089 177.089 176.665 0.424 RESID 30 (A): CA 53.000 53.000 52.344 0.656 RESID 30 (A): CB 17.193 17.193 18.796 -1.603 RESID 31 (G): N 104.221 104.221 107.205 -2.984 RESID 31 (G): C 174.353 174.353 173.918 0.435 RESID 31 (G): CA 45.678 45.678 45.601 0.077 RESID 32 (K): N 121.270 121.270 119.931 1.339 RESID 32 (K): HA 4.887 4.887 4.908 -0.021 RESID 32 (K): C 174.197 174.197 174.258 -0.061 RESID 32 (K): CA 53.231 53.231 52.192 1.039 RESID 32 (K): CB 30.987 30.987 34.166 -3.179 RESID 33 (P): HA 4.676 4.676 4.565 0.111 RESID 33 (P): C 174.627 174.627 176.045 -1.418 RESID 33 (P): CA 63.060 63.060 63.015 0.045 RESID 33 (P): CB 32.887 32.887 32.416 0.471 RESID 34 (M): N 116.539 116.539 118.460 -1.921 RESID 34 (M): HA 5.257 5.257 5.412 -0.155 RESID 34 (M): C 174.180 174.180 175.072 -0.892 RESID 34 (M): CA 54.260 54.260 54.855 -0.595 RESID 34 (M): CB 38.346 38.346 38.283 0.063 RESID 35 (I): N 121.194 121.194 121.704 -0.510 RESID 35 (I): HA 4.940 4.940 5.114 -0.174 RESID 35 (I): C 174.248 174.248 174.954 -0.706 RESID 35 (I): CA 59.828 59.828 60.247 -0.419 RESID 35 (I): CB 41.280 41.280 40.767 0.513 RESID 36 (I): N 127.373 127.373 129.663 -2.290 RESID 36 (I): HA 5.200 5.200 4.700 0.500 RESID 36 (I): C 175.165 175.165 175.495 -0.330 RESID 36 (I): CA 59.667 59.667 60.628 -0.961 RESID 36 (I): CB 40.323 40.323 38.661 1.662 RESID 37 (S): N 121.610 121.610 123.224 -1.614 RESID 37 (S): HA 5.641 5.641 5.359 0.282 RESID 37 (S): C 174.154 174.154 173.802 0.352 RESID 37 (S): CA 56.105 56.105 57.434 -1.329 RESID 37 (S): CB 65.770 65.770 64.488 1.282 RESID 38 (F): N 127.399 127.399 125.786 1.613 RESID 38 (F): HA 5.611 5.611 5.375 0.236 RESID 38 (F): C 176.193 176.193 175.813 0.380 RESID 38 (F): CA 57.822 57.822 57.803 0.019 RESID 38 (F): CB 41.772 41.772 40.019 1.753 RESID 39 (F): N 121.140 121.140 122.305 -1.165 RESID 39 (F): HA 5.665 5.665 5.035 0.630 RESID 39 (F): C 170.599 170.599 172.838 -2.239 RESID 39 (F): CA 55.882 55.882 55.860 0.022 RESID 39 (F): CB 44.802 44.802 41.074 3.728 RESID 40 (A): N 118.751 118.751 120.529 -1.778 RESID 40 (A): HA 4.700 4.700 4.978 -0.278 RESID 40 (A): C 178.955 178.955 176.977 1.978 RESID 40 (A): CA 50.903 50.903 50.292 0.611 RESID 40 (A): CB 23.212 23.212 21.223 1.989 RESID 41 (T): N 114.549 114.549 114.844 -0.295 RESID 41 (T): HA 3.962 3.962 4.418 -0.456 RESID 41 (T): C 174.103 174.103 175.241 -1.138 RESID 41 (T): CA 65.436 65.436 62.928 2.508 RESID 41 (T): CB 69.548 69.548 69.797 -0.249 RESID 42 (N): N 114.680 114.680 119.742 -5.062 RESID 42 (N): HA 4.836 4.836 4.491 0.345 RESID 42 (N): C 174.368 174.368 173.962 0.406 RESID 42 (N): CA 51.669 51.669 54.691 -3.022 RESID 42 (N): CB 37.433 37.433 37.134 0.299 RESID 43 (C): N 120.986 120.986 117.395 3.591 RESID 43 (C): HA 4.911 4.911 4.763 0.148 RESID 43 (C): C 174.842 174.842 174.138 0.704 RESID 43 (C): CA 57.422 57.422 57.807 -0.385 RESID 43 (C): CB 27.235 27.235 31.166 -3.930 RESID 44 (K): N 128.940 128.940 121.078 7.862 RESID 44 (K): HA 4.157 4.157 4.697 -0.540 RESID 44 (K): C 176.206 176.206 175.775 0.431 RESID 44 (K): CA 62.084 62.084 57.943 4.141 RESID 44 (K): CB 29.683 29.683 32.141 -2.458 RESID 45 (P): HA 4.393 4.393 4.367 0.026 RESID 45 (P): C 178.595 178.595 177.814 0.781 RESID 45 (P): CA 66.743 66.743 65.452 1.291 RESID 45 (P): CB 31.915 31.915 31.489 0.426 RESID 46 (C): N 110.156 110.156 113.239 -3.083 RESID 46 (C): HA 4.141 4.141 4.459 -0.318 RESID 46 (C): C 176.624 176.624 174.791 1.833 RESID 46 (C): CA 62.413 62.413 59.647 2.766 RESID 46 (C): CB 28.616 28.616 27.354 1.262 RESID 47 (L): N 119.607 119.607 120.641 -1.034 RESID 47 (L): HA 4.037 4.037 4.331 -0.294 RESID 47 (L): C 179.949 179.949 177.773 2.176 RESID 47 (L): CA 57.560 57.560 54.978 2.582 RESID 47 (L): CB 40.141 40.141 41.191 -1.050 RESID 48 (R): N 120.141 120.141 121.263 -1.122 RESID 48 (R): HA 4.060 4.060 3.960 0.100 RESID 48 (R): C 178.718 178.718 178.385 0.333 RESID 48 (R): CA 59.030 59.030 59.386 -0.356 RESID 48 (R): CB 29.563 29.563 29.462 0.101 RESID 49 (E): N 120.590 120.590 120.120 0.470 RESID 49 (E): HA 3.322 3.322 3.953 -0.631 RESID 49 (E): C 177.497 177.497 178.599 -1.102 RESID 49 (E): CA 59.449 59.449 59.651 -0.202 RESID 49 (E): CB 26.739 26.739 29.231 -2.492 RESID 50 (L): N 116.601 116.601 120.220 -3.619 RESID 50 (L): HA 3.590 3.590 3.769 -0.179 RESID 50 (L): C 179.717 179.717 178.656 1.061 RESID 50 (L): CA 57.860 57.860 57.857 0.003 RESID 50 (L): CB 41.009 41.009 41.204 -0.195 RESID 51 (K): N 122.801 122.801 120.178 2.623 RESID 51 (K): HA 4.392 4.392 4.078 0.314 RESID 51 (K): C 177.296 177.296 178.772 -1.476 RESID 51 (K): CA 58.552 58.552 58.386 0.166 RESID 51 (K): CB 32.238 32.238 31.892 0.346 RESID 52 (A): N 123.142 123.142 121.590 1.552 RESID 52 (A): HA 4.076 4.076 4.101 -0.025 RESID 52 (A): C 181.819 181.819 179.937 1.882 RESID 52 (A): CA 55.114 55.114 54.957 0.157 RESID 52 (A): CB 17.495 17.495 18.229 -0.734 RESID 53 (I): N 115.928 115.928 118.510 -2.582 RESID 53 (I): HA 3.003 3.003 3.030 -0.027 RESID 53 (I): C 176.831 176.831 177.606 -0.775 RESID 53 (I): CA 64.313 64.313 64.436 -0.123 RESID 53 (I): CB 38.145 38.145 37.212 0.933 RESID 54 (Q): N 122.246 122.246 119.459 2.787 RESID 54 (Q): HA 3.582 3.582 4.039 -0.457 RESID 54 (Q): C 178.015 178.015 179.484 -1.469 RESID 54 (Q): CA 59.441 59.441 58.908 0.533 RESID 54 (Q): CB 27.434 27.434 28.623 -1.189 RESID 55 (E): N 114.946 114.946 118.512 -3.566 RESID 55 (E): HA 4.064 4.064 4.187 -0.123 RESID 55 (E): C 177.541 177.541 178.380 -0.839 RESID 55 (E): CA 58.736 58.736 58.853 -0.117 RESID 55 (E): CB 29.914 29.914 29.903 0.011 RESID 56 (V): N 107.956 107.956 111.901 -3.945 RESID 56 (V): HA 4.623 4.623 4.432 0.191 RESID 56 (V): C 175.949 175.949 175.198 0.751 RESID 56 (V): CA 60.472 60.472 60.130 0.342 RESID 56 (V): CB 33.482 33.482 30.407 3.075 RESID 57 (Y): N 124.202 124.202 124.159 0.043 RESID 57 (Y): HA 3.647 3.647 3.772 -0.125 RESID 57 (Y): C 176.660 176.660 176.185 0.475 RESID 57 (Y): CA 60.783 60.783 62.694 -1.911 RESID 57 (Y): CB 38.649 38.649 38.155 0.494 RESID 58 (A): N 119.802 119.802 120.793 -0.991 RESID 58 (A): HA 4.088 4.088 3.879 0.209 RESID 58 (A): C 180.596 180.596 179.435 1.161 RESID 58 (A): CA 55.189 55.189 55.225 -0.036 RESID 58 (A): CB 17.417 17.417 17.909 -0.492 RESID 59 (D): N 118.866 118.866 119.731 -0.865 RESID 59 (D): HA 4.505 4.505 4.460 0.045 RESID 59 (D): C 179.159 179.159 178.488 0.671 RESID 59 (D): CA 57.203 57.203 58.250 -1.047 RESID 59 (D): CB 39.640 39.640 40.698 -1.058 RESID 60 (W): N 121.893 121.893 119.525 2.368 RESID 60 (W): HA 4.473 4.473 4.488 -0.015 RESID 60 (W): C 181.140 181.140 178.786 2.354 RESID 60 (W): CA 59.403 59.403 57.916 1.487 RESID 60 (W): CB 29.213 29.213 28.534 0.679 RESID 61 (Q): N 121.783 121.783 116.692 5.091 RESID 61 (Q): HA 3.835 3.835 4.074 -0.239 RESID 61 (Q): C 179.025 179.025 178.437 0.588 RESID 61 (Q): CA 60.916 60.916 58.064 2.852 RESID 61 (Q): CB 29.891 29.891 27.772 2.119 RESID 62 (D): N 121.548 121.548 119.725 1.823 RESID 62 (D): HA 4.355 4.355 4.444 -0.089 RESID 62 (D): C 177.472 177.472 177.016 0.456 RESID 62 (D): CA 57.449 57.449 56.885 0.564 RESID 62 (D): CB 41.009 41.009 41.296 -0.287 RESID 63 (E): N 115.417 115.417 115.610 -0.193 RESID 63 (E): HA 4.121 4.121 4.299 -0.178 RESID 63 (E): C 178.265 178.265 178.314 -0.049 RESID 63 (E): CA 58.988 58.988 57.059 1.929 RESID 63 (E): CB 30.924 30.924 31.371 -0.447 RESID 64 (T): N 103.005 103.005 114.921 -11.916 RESID 64 (T): HA 4.579 4.579 4.107 0.472 RESID 64 (T): C 175.048 175.048 175.751 -0.703 RESID 64 (T): CA 62.248 62.248 64.583 -2.335 RESID 64 (T): CB 73.620 73.620 69.146 4.474 RESID 65 (G): N 110.471 110.471 110.513 -0.042 RESID 65 (G): C 173.734 173.734 174.057 -0.323 RESID 65 (G): CA 45.675 45.675 45.627 0.048 RESID 66 (V): N 119.619 119.619 118.505 1.114 RESID 66 (V): HA 4.160 4.160 4.388 -0.228 RESID 66 (V): C 170.844 170.844 175.929 -5.085 RESID 66 (V): CA 60.981 60.981 62.188 -1.208 RESID 66 (V): CB 31.653 31.653 33.254 -1.601 RESID 67 (R): N 120.403 120.403 128.352 -7.949 RESID 67 (R): HA 5.238 5.238 5.026 0.212 RESID 67 (R): C 173.220 173.220 174.888 -1.668 RESID 67 (R): CA 53.925 53.925 53.752 0.173 RESID 67 (R): CB 33.804 33.804 33.229 0.575 RESID 68 (L): N 126.577 126.577 121.664 4.913 RESID 68 (L): HA 5.459 5.459 5.003 0.456 RESID 68 (L): C 174.636 174.636 175.866 -1.230 RESID 68 (L): CA 54.601 54.601 53.627 0.974 RESID 68 (L): CB 45.216 45.216 43.650 1.566 RESID 69 (I): N 129.905 129.905 122.429 7.476 RESID 69 (I): HA 4.640 4.640 4.809 -0.169 RESID 69 (I): C 173.065 173.065 174.604 -1.539 RESID 69 (I): CA 60.414 60.414 59.859 0.555 RESID 69 (I): CB 40.067 40.067 39.266 0.801 RESID 70 (A): N 133.029 133.029 131.978 1.051 RESID 70 (A): HA 5.036 5.036 4.729 0.307 RESID 70 (A): C 175.375 175.375 175.466 -0.091 RESID 70 (A): CA 49.500 49.500 50.640 -1.140 RESID 70 (A): CB 19.405 19.405 19.836 -0.431 RESID 71 (V): N 123.813 123.813 126.907 -3.094 RESID 71 (V): HA 4.482 4.482 5.082 -0.600 RESID 71 (V): C 174.367 174.367 173.948 0.419 RESID 71 (V): CA 60.779 60.779 59.372 1.407 RESID 71 (V): CB 32.666 32.666 35.848 -3.182 RESID 72 (S): N 122.517 122.517 123.517 -1.000 RESID 72 (S): HA 3.865 3.865 4.737 -0.872 RESID 72 (S): C 176.426 176.426 176.144 0.282 RESID 72 (S): CA 56.172 56.172 56.072 0.100 RESID 72 (S): CB 62.901 62.901 64.429 -1.528 RESID 73 (I): N 119.576 119.576 116.183 3.393 RESID 73 (I): HA 4.868 4.868 4.154 0.714 RESID 73 (I): C 176.271 176.271 175.633 0.638 RESID 73 (I): CA 60.100 60.100 62.984 -2.884 RESID 73 (I): CB 37.197 37.197 37.863 -0.666 RESID 74 (D): N 123.410 123.410 121.678 1.732 RESID 74 (D): HA 4.199 4.199 4.514 -0.315 RESID 74 (D): C 174.491 174.491 175.983 -1.492 RESID 74 (D): CA 55.760 55.760 55.735 0.025 RESID 74 (D): CB 41.437 41.437 41.944 -0.507 RESID 75 (E): N 120.980 120.980 121.820 -0.840 RESID 75 (E): HA 4.682 4.682 4.533 0.149 RESID 75 (E): C 177.980 177.980 178.711 -0.731 RESID 75 (E): CA 55.019 55.019 57.316 -2.297 RESID 75 (E): CB 32.472 32.472 30.303 2.169 RESID 76 (G): N 109.958 109.958 108.308 1.650 RESID 76 (G): C 177.210 177.210 175.755 1.455 RESID 76 (G): CA 46.652 46.652 47.353 -0.701 RESID 77 (Q): N 125.703 125.703 117.275 8.428 RESID 77 (Q): HA 4.196 4.196 4.172 0.024 RESID 77 (Q): C 178.298 178.298 177.443 0.855 RESID 77 (Q): CA 57.869 57.869 57.979 -0.110 RESID 77 (Q): CB 28.126 28.126 28.308 -0.182 RESID 78 (N): N 117.664 117.664 117.364 0.300 RESID 78 (N): HA 4.453 4.453 4.731 -0.278 RESID 78 (N): C 177.115 177.115 176.367 0.748 RESID 78 (N): CA 55.350 55.350 54.872 0.478 RESID 78 (N): CB 37.864 37.864 38.414 -0.551 RESID 79 (A): N 121.741 121.741 122.753 -1.012 RESID 79 (A): HA 3.891 3.891 4.408 -0.517 RESID 79 (A): C 179.621 179.621 178.821 0.800 RESID 79 (A): CA 54.769 54.769 53.728 1.041 RESID 79 (A): CB 18.206 18.206 18.307 -0.101 RESID 80 (Q): N 114.342 114.342 118.008 -3.666 RESID 80 (Q): HA 4.210 4.210 4.137 0.073 RESID 80 (Q): C 176.696 176.696 176.792 -0.096 RESID 80 (Q): CA 57.253 57.253 58.032 -0.779 RESID 80 (Q): CB 28.322 28.322 27.809 0.513 RESID 81 (K): N 116.226 116.226 118.120 -1.894 RESID 81 (K): HA 4.180 4.180 4.393 -0.213 RESID 81 (K): C 177.722 177.722 177.719 0.003 RESID 81 (K): CA 56.848 56.848 57.021 -0.173 RESID 81 (K): CB 33.048 33.048 33.379 -0.331 RESID 82 (V): N 120.163 120.163 120.786 -0.623 RESID 82 (V): HA 3.397 3.397 3.799 -0.402 RESID 82 (V): C 176.247 176.247 177.712 -1.465 RESID 82 (V): CA 67.258 67.258 67.048 0.210 RESID 82 (V): CB 31.085 31.085 31.743 -0.658 RESID 83 (K): N 120.728 120.728 118.985 1.743 RESID 83 (K): HA 4.158 4.158 4.185 -0.027 RESID 83 (K): C 174.594 174.594 176.470 -1.876 RESID 83 (K): CA 61.809 61.809 61.804 0.005 RESID 83 (K): CB 30.317 30.317 30.323 -0.006 RESID 84 (P): HA 4.350 4.350 4.506 -0.156 RESID 84 (P): C 179.998 179.998 178.679 1.319 RESID 84 (P): CA 65.813 65.813 65.511 0.302 RESID 84 (P): CB 30.283 30.283 31.482 -1.198 RESID 85 (L): N 120.765 120.765 118.901 1.864 RESID 85 (L): HA 3.918 3.918 3.806 0.112 RESID 85 (L): C 177.888 177.888 178.369 -0.481 RESID 85 (L): CA 58.005 58.005 57.529 0.476 RESID 85 (L): CB 42.101 42.101 41.023 1.078 RESID 86 (A): N 123.670 123.670 121.612 2.058 RESID 86 (A): HA 2.743 2.743 3.808 -1.065 RESID 86 (A): C 179.728 179.728 179.824 -0.096 RESID 86 (A): CA 54.774 54.774 54.498 0.276 RESID 86 (A): CB 19.072 19.072 18.215 0.857 RESID 87 (D): N 117.639 117.639 117.270 0.369 RESID 87 (D): HA 4.279 4.279 4.359 -0.080 RESID 87 (D): C 180.431 180.431 177.747 2.684 RESID 87 (D): CA 56.586 56.586 56.807 -0.221 RESID 87 (D): CB 39.823 39.823 40.592 -0.769 RESID 88 (G): N 108.238 108.238 108.048 0.190 RESID 88 (G): C 175.216 175.216 175.483 -0.267 RESID 88 (G): CA 46.250 46.250 45.842 0.408 RESID 89 (N): N 115.573 115.573 119.441 -3.868 RESID 89 (N): HA 4.602 4.602 4.505 0.097 RESID 89 (N): C 175.372 175.372 176.302 -0.930 RESID 89 (N): CA 53.360 53.360 52.648 0.712 RESID 89 (N): CB 39.822 39.822 38.469 1.353 RESID 90 (G): N 109.618 109.618 107.118 2.500 RESID 90 (G): C 175.095 175.095 174.696 0.399 RESID 90 (G): CA 46.265 46.265 44.686 1.579 RESID 91 (W): N 117.678 117.678 121.740 -4.062 RESID 91 (W): HA 4.209 4.209 4.461 -0.252 RESID 91 (W): C 178.091 178.091 176.425 1.666 RESID 91 (W): CA 55.748 55.748 54.065 1.683 RESID 91 (W): CB 30.235 30.235 27.756 2.479 RESID 92 (E): N 120.230 120.230 125.569 -5.339 RESID 92 (E): HA 4.563 4.563 4.037 0.526 RESID 92 (E): C 176.086 176.086 175.132 0.954 RESID 92 (E): CA 54.856 54.856 55.781 -0.925 RESID 92 (E): CB 29.863 29.863 28.202 1.661 RESID 93 (Y): N 118.809 118.809 116.906 1.903 RESID 93 (Y): HA 4.594 4.594 4.645 -0.051 RESID 93 (Y): C 175.068 175.068 175.223 -0.155 RESID 93 (Y): CA 53.914 53.914 55.681 -1.767 RESID 93 (Y): CB 38.532 38.532 40.551 -2.019 RESID 94 (E): N 124.019 124.019 121.744 2.275 RESID 94 (E): HA 4.679 4.679 4.525 0.154 RESID 94 (E): C 175.143 175.143 175.243 -0.100 RESID 94 (E): CA 56.550 56.550 56.175 0.375 RESID 94 (E): CB 30.023 30.023 29.494 0.529 RESID 95 (V): N 128.400 128.400 125.066 3.334 RESID 95 (V): HA 5.525 5.525 4.821 0.704 RESID 95 (V): C 175.119 175.119 175.551 -0.432 RESID 95 (V): CA 60.741 60.741 61.505 -0.764 RESID 95 (V): CB 32.775 32.775 33.007 -0.232 RESID 96 (L): N 123.598 123.598 126.763 -3.165 RESID 96 (L): HA 4.937 4.937 5.078 -0.141 RESID 96 (L): C 175.463 175.463 175.012 0.451 RESID 96 (L): CA 52.474 52.474 53.589 -1.115 RESID 96 (L): CB 44.256 44.256 46.845 -2.589 RESID 97 (L): N 121.684 121.684 122.413 -0.729 RESID 97 (L): HA 4.648 4.648 4.934 -0.286 RESID 97 (L): C 175.441 175.441 175.621 -0.180 RESID 97 (L): CA 53.821 53.821 53.647 0.174 RESID 97 (L): CB 41.005 41.005 43.780 -2.775 RESID 98 (D): N 129.551 129.551 124.355 5.196 RESID 98 (D): HA 5.379 5.379 4.845 0.534 RESID 98 (D): C 179.146 179.146 175.746 3.400 RESID 98 (D): CA 52.501 52.501 53.338 -0.837 RESID 98 (D): CB 41.467 41.467 42.443 -0.976 RESID 99 (S): N 113.854 113.854 122.614 -8.760 RESID 99 (S): HA 4.478 4.478 4.571 -0.093 RESID 99 (S): C 174.906 174.906 174.492 0.414 RESID 99 (S): CA 60.337 60.337 60.431 -0.094 RESID 99 (S): CB 63.159 63.159 63.945 -0.786 RESID 100 (N): N 117.706 117.706 116.605 1.101 RESID 100 (N): HA 5.128 5.128 4.837 0.291 RESID 100 (N): C 176.301 176.301 176.010 0.291 RESID 100 (N): CA 52.293 52.293 52.595 -0.302 RESID 100 (N): CB 40.019 40.019 37.393 2.626 RESID 101 (G): N 109.370 109.370 109.168 0.202 RESID 101 (G): C 173.961 173.961 174.420 -0.459 RESID 101 (G): CA 46.247 46.247 45.145 1.101 RESID 102 (D): N 120.408 120.408 117.762 2.646 RESID 102 (D): HA 4.358 4.358 4.251 0.107 RESID 102 (D): C 179.226 179.226 176.065 3.161 RESID 102 (D): CA 57.949 57.949 54.957 2.992 RESID 102 (D): CB 41.956 41.956 39.673 2.283 RESID 103 (F): N 128.310 128.310 118.908 9.402 RESID 103 (F): HA 4.740 4.740 4.142 0.598 RESID 103 (F): C 177.159 177.159 176.451 0.708 RESID 103 (F): CA 58.179 58.179 61.795 -3.616 RESID 103 (F): CB 38.377 38.377 39.360 -0.983 RESID 104 (K): N 124.680 124.680 118.670 6.010 RESID 104 (K): HA 3.236 3.236 3.823 -0.587 RESID 104 (K): C 178.501 178.501 178.661 -0.160 RESID 104 (K): CA 59.627 59.627 59.757 -0.130 RESID 104 (K): CB 31.783 31.783 31.605 0.179 RESID 105 (R): N 117.225 117.225 120.945 -3.720 RESID 105 (R): HA 4.161 4.161 4.034 0.127 RESID 105 (R): C 180.709 180.709 178.326 2.383 RESID 105 (R): CA 59.540 59.540 58.616 0.924 RESID 105 (R): CB 30.477 30.477 29.929 0.548 RESID 106 (A): N 123.074 123.074 122.707 0.367 RESID 106 (A): HA 4.147 4.147 3.994 0.153 RESID 106 (A): C 178.968 178.968 179.190 -0.222 RESID 106 (A): CA 54.594 54.594 54.616 -0.022 RESID 106 (A): CB 18.287 18.287 18.660 -0.373 RESID 107 (M): N 113.426 113.426 113.404 0.022 RESID 107 (M): HA 4.282 4.282 4.163 0.119 RESID 107 (M): C 174.904 174.904 175.641 -0.737 RESID 107 (M): CA 53.563 53.563 53.522 0.041 RESID 107 (M): CB 31.370 31.370 31.736 -0.366 RESID 108 (N): N 117.106 117.106 117.242 -0.136 RESID 108 (N): HA 4.214 4.214 4.377 -0.163 RESID 108 (N): C 174.393 174.393 173.781 0.612 RESID 108 (N): CA 53.938 53.938 53.319 0.619 RESID 108 (N): CB 37.254 37.254 37.711 -0.457 RESID 109 (V): N 119.651 119.651 119.266 0.385 RESID 109 (V): HA 3.726 3.726 4.093 -0.367 RESID 109 (V): C 175.377 175.377 174.968 0.409 RESID 109 (V): CA 62.727 62.727 62.578 0.149 RESID 109 (V): CB 31.792 31.792 32.085 -0.293 RESID 110 (S): N 122.808 122.808 124.223 -1.415 RESID 110 (S): HA 4.316 4.316 4.494 -0.178 RESID 110 (S): C 173.382 173.382 174.773 -1.391 RESID 110 (S): CA 57.741 57.741 59.777 -2.036 RESID 110 (S): CB 63.635 63.635 63.206 0.429 RESID 111 (L): N 123.879 123.879 123.633 0.246 RESID 111 (L): HA 4.345 4.345 4.194 0.151 RESID 111 (L): C 175.207 175.207 175.621 -0.414 RESID 111 (L): CA 55.023 55.023 55.446 -0.423 RESID 111 (L): CB 43.342 43.342 42.217 1.125 RESID 112 (I): N 112.832 112.832 109.086 3.746 RESID 112 (I): HA 4.614 4.614 3.936 0.678 RESID 112 (I): C 173.913 173.913 173.340 0.573 RESID 112 (I): CA 57.945 57.945 60.824 -2.879 RESID 112 (I): CB 39.832 39.832 37.237 2.595 RESID 113 (P): HA 4.619 4.619 5.014 -0.395 RESID 113 (P): C 174.724 174.724 175.404 -0.680 RESID 113 (P): CA 62.974 62.974 62.169 0.805 RESID 113 (P): CB 35.464 35.464 33.156 2.308 RESID 114 (A): N 126.123 126.123 119.429 6.694 RESID 114 (A): HA 5.169 5.169 4.898 0.271 RESID 114 (A): C 175.133 175.133 175.869 -0.736 RESID 114 (A): CA 51.816 51.816 51.006 0.810 RESID 114 (A): CB 22.527 22.527 22.590 -0.063 RESID 115 (V): N 121.347 121.347 121.380 -0.033 RESID 115 (V): HA 5.587 5.587 4.847 0.740 RESID 115 (V): C 173.506 173.506 174.432 -0.926 RESID 115 (V): CA 60.027 60.027 61.491 -1.464 RESID 115 (V): CB 35.572 35.572 34.020 1.552 RESID 116 (F): N 122.258 122.258 127.291 -5.033 RESID 116 (F): HA 5.625 5.625 5.270 0.355 RESID 116 (F): C 175.842 175.842 174.794 1.048 RESID 116 (F): CA 55.997 55.997 56.794 -0.797 RESID 116 (F): CB 43.024 43.024 42.280 0.744 RESID 117 (I): N 119.538 119.538 124.173 -4.635 RESID 117 (I): HA 5.131 5.131 4.608 0.523 RESID 117 (I): C 174.029 174.029 174.972 -0.943 RESID 117 (I): CA 60.766 60.766 60.713 0.053 RESID 117 (I): CB 40.483 40.483 40.050 0.433 RESID 118 (V): N 128.664 128.664 127.794 0.870 RESID 118 (V): HA 5.015 5.015 4.707 0.308 RESID 118 (V): C 175.865 175.865 176.327 -0.462 RESID 118 (V): CA 59.452 59.452 61.409 -1.957 RESID 118 (V): CB 34.291 34.291 33.221 1.070 RESID 119 (D): N 125.150 125.150 127.852 -2.702 RESID 119 (D): HA 4.425 4.425 4.685 -0.260 RESID 119 (D): C 177.927 177.927 177.240 0.687 RESID 119 (D): CA 52.485 52.485 53.405 -0.920 RESID 119 (D): CB 41.767 41.767 41.886 -0.119 RESID 120 (G): N 105.476 105.476 106.260 -0.784 RESID 120 (G): C 173.647 173.647 175.305 -1.658 RESID 120 (G): CA 46.183 46.183 46.744 -0.561 RESID 121 (N): N 116.298 116.298 118.732 -2.434 RESID 121 (N): HA 4.928 4.928 4.501 0.427 RESID 121 (N): C 175.582 175.582 175.545 0.037 RESID 121 (N): CA 52.432 52.432 55.286 -2.854 RESID 121 (N): CB 39.681 39.681 39.534 0.147 RESID 122 (G): N 108.324 108.324 105.344 2.980 RESID 122 (G): C 173.243 173.243 173.362 -0.119 RESID 122 (G): CA 45.825 45.825 44.847 0.978 RESID 123 (K): N 120.318 120.318 119.207 1.111 RESID 123 (K): HA 4.581 4.581 4.866 -0.285 RESID 123 (K): C 176.490 176.490 175.201 1.289 RESID 123 (K): CA 54.680 54.680 53.226 1.454 RESID 123 (K): CB 33.007 33.007 36.546 -3.539 RESID 124 (I): N 124.145 124.145 124.151 -0.006 RESID 124 (I): HA 4.430 4.430 4.384 0.046 RESID 124 (I): C 177.303 177.303 176.665 0.638 RESID 124 (I): CA 62.482 62.482 62.605 -0.123 RESID 124 (I): CB 37.657 37.657 37.740 -0.083 RESID 125 (V): N 118.987 118.987 129.422 -10.435 RESID 125 (V): HA 4.653 4.653 4.198 0.455 RESID 125 (V): C 175.155 175.155 174.921 0.234 RESID 125 (V): CA 60.521 60.521 62.580 -2.059 RESID 125 (V): CB 32.977 32.977 33.767 -0.791 RESID 126 (Y): N 122.050 122.050 120.728 1.322 RESID 126 (Y): HA 4.816 4.816 4.698 0.118 RESID 126 (Y): C 172.978 172.978 172.975 0.003 RESID 126 (Y): CA 57.932 57.932 57.059 0.873 RESID 126 (Y): CB 42.882 42.882 41.396 1.486 RESID 127 (N): N 124.458 124.458 125.600 -1.142 RESID 127 (N): HA 5.155 5.155 4.807 0.348 RESID 127 (N): C 172.175 172.175 172.998 -0.823 RESID 127 (N): CA 51.828 51.828 51.924 -0.096 RESID 127 (N): CB 42.736 42.736 40.338 2.398 RESID 128 (H): N 119.649 119.649 126.908 -7.259 RESID 128 (H): HA 4.472 4.472 4.628 -0.156 RESID 128 (H): C 173.291 173.291 173.602 -0.311 RESID 128 (H): CA 55.948 55.948 54.523 1.425 RESID 128 (H): CB 32.510 32.510 31.684 0.826 RESID 129 (T): N 123.076 123.076 119.275 3.801 RESID 129 (T): HA 5.040 5.040 4.301 0.739 RESID 129 (T): C 174.065 174.065 174.960 -0.895 RESID 129 (T): CA 60.620 60.620 60.991 -0.371 RESID 129 (T): CB 70.615 70.615 68.783 1.832 RESID 130 (G): N 109.396 109.396 115.100 -5.704 RESID 130 (G): C 172.612 172.612 173.245 -0.633 RESID 130 (G): CA 43.483 43.483 44.811 -1.328 RESID 131 (Y): N 118.589 118.589 119.019 -0.430 RESID 131 (Y): HA 4.931 4.931 4.528 0.403 RESID 131 (Y): C 173.857 173.857 173.970 -0.113 RESID 131 (Y): CA 58.772 58.772 57.351 1.421 RESID 131 (Y): CB 41.992 41.992 39.191 2.801 RESID 132 (T): N 123.208 123.208 111.851 11.357 RESID 132 (T): HA 4.103 4.103 4.119 -0.016 RESID 132 (T): C 171.416 171.416 173.536 -2.120 RESID 132 (T): CA 59.561 59.561 61.448 -1.887 RESID 132 (T): CB 70.663 70.663 70.388 0.275 RESID 133 (E): N 123.118 123.118 121.071 2.047 RESID 133 (E): HA 3.809 3.809 4.569 -0.760 RESID 133 (E): C 177.347 177.347 176.105 1.242 RESID 133 (E): CA 58.737 58.737 56.670 2.067 RESID 133 (E): CB 29.157 29.157 31.085 -1.928 RESID 134 (G): N 114.665 114.665 113.876 0.789 RESID 134 (G): C 177.490 177.490 173.853 3.637 RESID 134 (G): CA 45.465 45.465 45.259 0.206 RESID 135 (G): N 110.541 110.541 105.963 4.578 RESID 135 (G): C 176.161 176.161 175.147 1.014 RESID 135 (G): CA 46.742 46.742 44.811 1.931 RESID 136 (E): N 123.528 123.528 121.345 2.183 RESID 136 (E): HA 4.413 4.413 3.854 0.559 RESID 136 (E): C 176.984 176.984 177.980 -0.996 RESID 136 (E): CA 58.956 58.956 59.548 -0.592 RESID 136 (E): CB 27.378 27.378 28.491 -1.113 RESID 137 (A): N 124.957 124.957 121.340 3.617 RESID 137 (A): HA 4.289 4.289 4.099 0.190 RESID 137 (A): C 180.111 180.111 179.738 0.373 RESID 137 (A): CA 54.647 54.647 54.887 -0.240 RESID 137 (A): CB 18.355 18.355 18.240 0.115 RESID 138 (E): N 115.858 115.858 119.079 -3.221 RESID 138 (E): HA 3.891 3.891 3.941 -0.050 RESID 138 (E): C 178.320 178.320 178.923 -0.603 RESID 138 (E): CA 58.320 58.320 58.805 -0.485 RESID 138 (E): CB 29.997 29.997 29.233 0.763 RESID 139 (L): N 115.828 115.828 120.667 -4.839 RESID 139 (L): HA 3.639 3.639 4.013 -0.374 RESID 139 (L): C 177.861 177.861 179.170 -1.309 RESID 139 (L): CA 56.736 56.736 57.923 -1.187 RESID 139 (L): CB 41.191 41.191 41.411 -0.220 RESID 140 (I): N 115.259 115.259 119.201 -3.942 RESID 140 (I): HA 3.446 3.446 3.281 0.165 RESID 140 (I): C 176.085 176.085 177.283 -1.198 RESID 140 (I): CA 58.843 58.843 63.254 -4.411 RESID 140 (I): CB 36.427 36.427 37.789 -1.363 RESID 141 (K): N 123.581 123.581 120.032 3.549 RESID 141 (K): HA 3.828 3.828 3.721 0.107 RESID 141 (K): C 178.695 178.695 178.579 0.116 RESID 141 (K): CA 60.198 60.198 60.142 0.057 RESID 141 (K): CB 32.514 32.514 32.226 0.288 RESID 142 (K): N 117.930 117.930 118.822 -0.892 RESID 142 (K): HA 4.048 4.048 3.869 0.179 RESID 142 (K): C 178.607 178.607 178.887 -0.280 RESID 142 (K): CA 57.133 57.133 58.417 -1.284 RESID 142 (K): CB 30.271 30.271 31.585 -1.314 RESID 143 (V): N 118.802 118.802 119.916 -1.114 RESID 143 (V): HA 3.320 3.320 3.410 -0.090 RESID 143 (V): C 177.590 177.590 178.108 -0.518 RESID 143 (V): CA 67.448 67.448 66.494 0.954 RESID 143 (V): CB 31.302 31.302 31.121 0.181 RESID 144 (R): N 117.949 117.949 117.866 0.083 RESID 144 (R): HA 3.708 3.708 3.902 -0.194 RESID 144 (R): C 178.924 178.924 178.758 0.166 RESID 144 (R): CA 60.256 60.256 57.783 2.473 RESID 144 (R): CB 30.220 30.220 29.342 0.878 RESID 145 (E): N 118.177 118.177 119.048 -0.871 RESID 145 (E): HA 3.988 3.988 3.936 0.052 RESID 145 (E): C 178.729 178.729 177.885 0.844 RESID 145 (E): CA 58.947 58.947 58.678 0.269 RESID 145 (E): CB 29.598 29.598 28.885 0.713 RESID 146 (L): N 118.405 118.405 117.269 1.136 RESID 146 (L): HA 4.201 4.201 4.061 0.140 RESID 146 (L): C 179.613 179.613 179.228 0.385 RESID 146 (L): CA 56.875 56.875 57.313 -0.438 RESID 146 (L): CB 42.336 42.336 41.943 0.393 RESID 147 (V): N 114.804 114.804 117.130 -2.326 RESID 147 (V): HA 4.144 4.144 3.745 0.399 RESID 147 (V): C 177.093 177.093 177.554 -0.461 RESID 147 (V): CA 63.374 63.374 65.194 -1.820 RESID 147 (V): CB 32.008 32.008 31.060 0.948 RESID 148 (K): N 121.535 121.535 119.841 1.694 RESID 148 (K): HA 4.152 4.152 4.077 0.075 RESID 148 (K): C 177.623 177.623 177.279 0.344 RESID 148 (K): CA 57.966 57.966 57.367 0.598 RESID 148 (K): CB 32.445 32.445 31.973 0.472 RESID 149 (E): N 119.742 119.742 119.149 0.593 RESID 149 (E): HA 4.235 4.235 4.071 0.164 RESID 149 (E): C 177.424 177.424 178.057 -0.633 RESID 149 (E): CA 57.211 57.211 58.168 -0.957 RESID 149 (E): CB 29.753 29.753 28.738 1.015 RESID 150 (G): N 108.215 108.215 108.478 -0.263 RESID 150 (G): C 174.247 174.247 174.658 -0.411 RESID 150 (G): CA 45.477 45.477 46.209 -0.732 RESID 151 (H): N 117.714 117.714 118.851 -1.137 RESID 151 (H): C 174.561 174.561 174.466 0.095 RESID 151 (H): CA 55.467 55.467 55.442 0.025 RESID 151 (H): CB 28.982 28.982 30.528 -1.546 RESID 155 (H): HA 4.652 4.652 4.149 0.503 RESID 155 (H): C 173.557 173.557 175.203 -1.646 RESID 155 (H): CA 55.602 55.602 57.388 -1.786 RESID 155 (H): CB 29.486 29.486 30.209 -0.723 N HA C CA CB H RESID 6 (Y): -3.203 -0.710 1.126 -0.103 -1.810 ----- RESID 7 (A): 7.195 -0.190 1.542 0.351 -1.782 ----- RESID 8 (Q): ----- 0.238 0.797 -1.151 2.040 ----- RESID 9 (L): -3.533 -0.374 -0.035 1.373 -0.552 ----- RESID 10 (P): ----- 0.051 -1.567 -0.382 0.405 ----- RESID 11 (A): -0.843 -0.044 -2.199 -0.205 0.617 ----- RESID 12 (V): 0.160 -0.176 0.046 0.547 -1.137 ----- RESID 13 (S): 1.576 -0.061 -0.628 0.162 -0.354 ----- RESID 14 (L): 1.263 0.228 -0.970 0.211 -0.647 ----- RESID 15 (K): -0.376 0.183 0.239 1.008 1.690 ----- RESID 16 (N): -4.360 0.861 1.064 -2.267 0.912 ----- RESID 17 (I): -6.281 0.305 -0.704 -0.293 0.981 ----- RESID 18 (E): -1.553 0.333 -0.319 -0.665 -0.528 ----- RESID 19 (G): -0.333 ----- 1.028 0.179 ----- ----- RESID 20 (K): 2.396 0.021 0.425 -0.593 -0.405 ----- RESID 21 (T): -2.072 -0.307 -0.744 0.723 0.704 ----- RESID 22 (V): 6.060 -0.450 -0.723 1.191 1.044 ----- RESID 23 (Q): -2.704 0.157 1.158 -1.607 -0.731 ----- RESID 24 (T): -0.213 -0.461 -2.077 0.118 -0.161 ----- RESID 25 (N): -4.475 -0.130 -0.251 -0.093 -2.834 ----- RESID 26 (K): 1.730 0.042 0.804 -1.063 -0.728 ----- RESID 27 (L): -2.734 0.025 0.292 -0.559 0.005 ----- RESID 28 (E): -7.493 -0.122 -0.352 0.191 -0.752 ----- RESID 29 (N): -2.650 0.294 0.275 -1.541 -1.210 ----- RESID 30 (A): 3.923 -0.188 0.424 0.656 -1.603 ----- RESID 31 (G): -2.984 ----- 0.435 0.077 ----- ----- RESID 32 (K): 1.339 -0.021 -0.061 1.039 -3.179 ----- RESID 33 (P): ----- 0.111 -1.418 0.045 0.471 ----- RESID 34 (M): -1.921 -0.155 -0.892 -0.595 0.063 ----- RESID 35 (I): -0.510 -0.174 -0.706 -0.419 0.513 ----- RESID 36 (I): -2.290 0.500 -0.330 -0.961 1.662 ----- RESID 37 (S): -1.614 0.282 0.352 -1.329 1.282 ----- RESID 38 (F): 1.613 0.236 0.380 0.019 1.753 ----- RESID 39 (F): -1.165 0.630 -2.239 0.022 3.728 ----- RESID 40 (A): -1.778 -0.278 1.978 0.611 1.989 ----- RESID 41 (T): -0.295 -0.456 -1.138 2.508 -0.249 ----- RESID 42 (N): -5.062 0.345 0.406 -3.022 0.299 ----- RESID 43 (C): 3.591 0.148 0.704 -0.385 -3.930 ----- RESID 44 (K): 7.862 -0.540 0.431 4.141 -2.458 ----- RESID 45 (P): ----- 0.026 0.781 1.291 0.426 ----- RESID 46 (C): -3.083 -0.318 1.833 2.766 1.262 ----- RESID 47 (L): -1.034 -0.294 2.176 2.582 -1.050 ----- RESID 48 (R): -1.122 0.100 0.333 -0.356 0.101 ----- RESID 49 (E): 0.470 -0.631 -1.102 -0.202 -2.492 ----- RESID 50 (L): -3.619 -0.179 1.061 0.003 -0.195 ----- RESID 51 (K): 2.623 0.314 -1.476 0.166 0.346 ----- RESID 52 (A): 1.552 -0.025 1.882 0.157 -0.734 ----- RESID 53 (I): -2.582 -0.027 -0.775 -0.123 0.933 ----- RESID 54 (Q): 2.787 -0.457 -1.469 0.533 -1.189 ----- RESID 55 (E): -3.566 -0.123 -0.839 -0.117 0.011 ----- RESID 56 (V): -3.945 0.191 0.751 0.342 3.075 ----- RESID 57 (Y): 0.043 -0.125 0.475 -1.911 0.494 ----- RESID 58 (A): -0.991 0.209 1.161 -0.036 -0.492 ----- RESID 59 (D): -0.865 0.045 0.671 -1.047 -1.058 ----- RESID 60 (W): 2.368 -0.015 2.354 1.487 0.679 ----- RESID 61 (Q): 5.091 -0.239 0.588 2.852 2.119 ----- RESID 62 (D): 1.823 -0.089 0.456 0.564 -0.287 ----- RESID 63 (E): -0.193 -0.178 -0.049 1.929 -0.447 ----- RESID 64 (T): -11.916 0.472 -0.703 -2.335 4.474 ----- RESID 65 (G): -0.042 ----- -0.323 0.048 ----- ----- RESID 66 (V): 1.114 -0.228 -5.085 -1.208 -1.601 ----- RESID 67 (R): -7.949 0.212 -1.668 0.173 0.575 ----- RESID 68 (L): 4.913 0.456 -1.230 0.974 1.566 ----- RESID 69 (I): 7.476 -0.169 -1.539 0.555 0.801 ----- RESID 70 (A): 1.051 0.307 -0.091 -1.140 -0.431 ----- RESID 71 (V): -3.094 -0.600 0.419 1.407 -3.182 ----- RESID 72 (S): -1.000 -0.872 0.282 0.100 -1.528 ----- RESID 73 (I): 3.393 0.714 0.638 -2.884 -0.666 ----- RESID 74 (D): 1.732 -0.315 -1.492 0.025 -0.507 ----- RESID 75 (E): -0.840 0.149 -0.731 -2.297 2.169 ----- RESID 76 (G): 1.650 ----- 1.455 -0.701 ----- ----- RESID 77 (Q): 8.428 0.024 0.855 -0.110 -0.182 ----- RESID 78 (N): 0.300 -0.278 0.748 0.478 -0.551 ----- RESID 79 (A): -1.012 -0.517 0.800 1.041 -0.101 ----- RESID 80 (Q): -3.666 0.073 -0.096 -0.779 0.513 ----- RESID 81 (K): -1.894 -0.213 0.003 -0.173 -0.331 ----- RESID 82 (V): -0.623 -0.402 -1.465 0.210 -0.658 ----- RESID 83 (K): 1.743 -0.027 -1.876 0.005 -0.006 ----- RESID 84 (P): ----- -0.156 1.319 0.302 -1.198 ----- RESID 85 (L): 1.864 0.112 -0.481 0.476 1.078 ----- RESID 86 (A): 2.058 -1.065 -0.096 0.276 0.857 ----- RESID 87 (D): 0.369 -0.080 2.684 -0.221 -0.769 ----- RESID 88 (G): 0.190 ----- -0.267 0.408 ----- ----- RESID 89 (N): -3.868 0.097 -0.930 0.712 1.353 ----- RESID 90 (G): 2.500 ----- 0.399 1.579 ----- ----- RESID 91 (W): -4.062 -0.252 1.666 1.683 2.479 ----- RESID 92 (E): -5.339 0.526 0.954 -0.925 1.661 ----- RESID 93 (Y): 1.903 -0.051 -0.155 -1.767 -2.019 ----- RESID 94 (E): 2.275 0.154 -0.100 0.375 0.529 ----- RESID 95 (V): 3.334 0.704 -0.432 -0.764 -0.232 ----- RESID 96 (L): -3.165 -0.141 0.451 -1.115 -2.589 ----- RESID 97 (L): -0.729 -0.286 -0.180 0.174 -2.775 ----- RESID 98 (D): 5.196 0.534 3.400 -0.837 -0.976 ----- RESID 99 (S): -8.760 -0.093 0.414 -0.094 -0.786 ----- RESID 100 (N): 1.101 0.291 0.291 -0.302 2.626 ----- RESID 101 (G): 0.202 ----- -0.459 1.101 ----- ----- RESID 102 (D): 2.646 0.107 3.161 2.992 2.283 ----- RESID 103 (F): 9.402 0.598 0.708 -3.616 -0.983 ----- RESID 104 (K): 6.010 -0.587 -0.160 -0.130 0.179 ----- RESID 105 (R): -3.720 0.127 2.383 0.924 0.548 ----- RESID 106 (A): 0.367 0.153 -0.222 -0.022 -0.373 ----- RESID 107 (M): 0.022 0.119 -0.737 0.041 -0.366 ----- RESID 108 (N): -0.136 -0.163 0.612 0.619 -0.457 ----- RESID 109 (V): 0.385 -0.367 0.409 0.149 -0.293 ----- RESID 110 (S): -1.415 -0.178 -1.391 -2.036 0.429 ----- RESID 111 (L): 0.246 0.151 -0.414 -0.423 1.125 ----- RESID 112 (I): 3.746 0.678 0.573 -2.879 2.595 ----- RESID 113 (P): ----- -0.395 -0.680 0.805 2.308 ----- RESID 114 (A): 6.694 0.271 -0.736 0.810 -0.063 ----- RESID 115 (V): -0.033 0.740 -0.926 -1.464 1.552 ----- RESID 116 (F): -5.033 0.355 1.048 -0.797 0.744 ----- RESID 117 (I): -4.635 0.523 -0.943 0.053 0.433 ----- RESID 118 (V): 0.870 0.308 -0.462 -1.957 1.070 ----- RESID 119 (D): -2.702 -0.260 0.687 -0.920 -0.119 ----- RESID 120 (G): -0.784 ----- -1.658 -0.561 ----- ----- RESID 121 (N): -2.434 0.427 0.037 -2.854 0.147 ----- RESID 122 (G): 2.980 ----- -0.119 0.978 ----- ----- RESID 123 (K): 1.111 -0.285 1.289 1.454 -3.539 ----- RESID 124 (I): -0.006 0.046 0.638 -0.123 -0.083 ----- RESID 125 (V): -10.435 0.455 0.234 -2.059 -0.791 ----- RESID 126 (Y): 1.322 0.118 0.003 0.873 1.486 ----- RESID 127 (N): -1.142 0.348 -0.823 -0.096 2.398 ----- RESID 128 (H): -7.259 -0.156 -0.311 1.425 0.826 ----- RESID 129 (T): 3.801 0.739 -0.895 -0.371 1.832 ----- RESID 130 (G): -5.704 ----- -0.633 -1.328 ----- ----- RESID 131 (Y): -0.430 0.403 -0.113 1.421 2.801 ----- RESID 132 (T): 11.357 -0.016 -2.120 -1.887 0.275 ----- RESID 133 (E): 2.047 -0.760 1.242 2.067 -1.928 ----- RESID 134 (G): 0.789 ----- 3.637 0.206 ----- ----- RESID 135 (G): 4.578 ----- 1.014 1.931 ----- ----- RESID 136 (E): 2.183 0.559 -0.996 -0.592 -1.113 ----- RESID 137 (A): 3.617 0.190 0.373 -0.240 0.115 ----- RESID 138 (E): -3.221 -0.050 -0.603 -0.485 0.763 ----- RESID 139 (L): -4.839 -0.374 -1.309 -1.187 -0.220 ----- RESID 140 (I): -3.942 0.165 -1.198 -4.411 -1.363 ----- RESID 141 (K): 3.549 0.107 0.116 0.057 0.288 ----- RESID 142 (K): -0.892 0.179 -0.280 -1.284 -1.314 ----- RESID 143 (V): -1.114 -0.090 -0.518 0.954 0.181 ----- RESID 144 (R): 0.083 -0.194 0.166 2.473 0.878 ----- RESID 145 (E): -0.871 0.052 0.844 0.269 0.713 ----- RESID 146 (L): 1.136 0.140 0.385 -0.438 0.393 ----- RESID 147 (V): -2.326 0.399 -0.461 -1.820 0.948 ----- RESID 148 (K): 1.694 0.075 0.344 0.598 0.472 ----- RESID 149 (E): 0.593 0.164 -0.633 -0.957 1.015 ----- RESID 150 (G): -0.263 ----- -0.411 -0.732 ----- ----- RESID 151 (H): -1.137 ----- 0.095 0.025 -1.546 ----- RESID 155 (H): ----- 0.503 -1.646 -1.786 -0.723 ----- DATA CS_STAT_INFO N RMS: 3.682 ppm Count: 141 Average Difference: 0.192 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 147 Average Difference: -0.038 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 148 Average Difference: -0.019 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 148 Average Difference: 0.091 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 135 Average Difference: -0.079 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 119.485 -4.544 RESID 5 (T): HA 4.198 4.198 4.740 -0.542 RESID 5 (T): C 174.003 174.003 173.984 0.019 RESID 5 (T): CA 61.656 61.656 62.445 -0.789 RESID 5 (T): CB 69.504 69.504 66.642 2.862 RESID 6 (Y): N 122.062 122.062 123.140 -1.078 RESID 6 (Y): HA 4.728 4.728 4.798 -0.070 RESID 6 (Y): C 175.518 175.518 176.713 -1.195 RESID 6 (Y): CA 57.113 57.113 59.180 -2.067 RESID 6 (Y): CB 39.272 39.272 39.469 -0.197 RESID 7 (A): N 124.450 124.450 116.218 8.232 RESID 7 (A): HA 4.423 4.423 4.582 -0.159 RESID 7 (A): C 176.982 176.982 176.199 0.783 RESID 7 (A): CA 52.262 52.262 52.227 0.035 RESID 7 (A): CB 19.732 19.732 20.313 -0.581 RESID 8 (Q): HA 4.696 4.696 3.956 0.740 RESID 8 (Q): C 175.508 175.508 174.393 1.115 RESID 8 (Q): CA 54.588 54.588 56.855 -2.267 RESID 8 (Q): CB 29.593 29.593 27.068 2.525 RESID 9 (L): N 122.487 122.487 119.075 3.412 RESID 9 (L): HA 4.474 4.474 4.707 -0.233 RESID 9 (L): C 174.640 174.640 175.228 -0.588 RESID 9 (L): CA 53.028 53.028 52.034 0.994 RESID 9 (L): CB 42.414 42.414 42.320 0.094 RESID 10 (P): HA 4.472 4.472 4.425 0.047 RESID 10 (P): C 174.783 174.783 175.729 -0.946 RESID 10 (P): CA 62.210 62.210 62.462 -0.252 RESID 10 (P): CB 32.821 32.821 32.419 0.402 RESID 11 (A): N 124.416 124.416 123.817 0.599 RESID 11 (A): HA 4.224 4.224 4.301 -0.077 RESID 11 (A): C 174.909 174.909 177.017 -2.108 RESID 11 (A): CA 52.203 52.203 52.107 0.096 RESID 11 (A): CB 18.839 18.839 17.906 0.933 RESID 12 (V): N 125.077 125.077 123.063 2.014 RESID 12 (V): HA 4.223 4.223 4.350 -0.127 RESID 12 (V): C 174.158 174.158 174.878 -0.720 RESID 12 (V): CA 60.890 60.890 60.929 -0.040 RESID 12 (V): CB 35.093 35.093 35.695 -0.602 RESID 13 (S): N 121.215 121.215 121.988 -0.773 RESID 13 (S): HA 5.237 5.237 4.755 0.482 RESID 13 (S): C 173.359 173.359 174.150 -0.791 RESID 13 (S): CA 57.182 57.182 57.473 -0.291 RESID 13 (S): CB 63.568 63.568 63.011 0.557 RESID 14 (L): N 125.354 125.354 124.185 1.169 RESID 14 (L): HA 4.894 4.894 4.616 0.278 RESID 14 (L): C 175.011 175.011 176.135 -1.124 RESID 14 (L): CA 53.484 53.484 53.365 0.118 RESID 14 (L): CB 44.239 44.239 44.942 -0.703 RESID 15 (K): N 118.560 118.560 119.177 -0.617 RESID 15 (K): HA 5.383 5.383 4.894 0.489 RESID 15 (K): C 176.965 176.965 176.137 0.828 RESID 15 (K): CA 54.561 54.561 54.291 0.270 RESID 15 (K): CB 35.204 35.204 33.270 1.934 RESID 16 (N): N 116.960 116.960 122.003 -5.043 RESID 16 (N): HA 5.680 5.680 4.907 0.773 RESID 16 (N): C 179.104 179.104 177.778 1.326 RESID 16 (N): CA 50.405 50.405 51.783 -1.378 RESID 16 (N): CB 40.083 40.083 40.539 -0.457 RESID 17 (I): N 111.601 111.601 118.734 -7.133 RESID 17 (I): HA 4.190 4.190 3.837 0.353 RESID 17 (I): C 176.273 176.273 177.011 -0.738 RESID 17 (I): CA 64.251 64.251 64.539 -0.288 RESID 17 (I): CB 38.499 38.499 37.624 0.875 RESID 18 (E): N 118.992 118.992 120.462 -1.470 RESID 18 (E): HA 4.503 4.503 4.153 0.350 RESID 18 (E): C 176.758 176.758 177.176 -0.418 RESID 18 (E): CA 55.977 55.977 56.827 -0.850 RESID 18 (E): CB 29.435 29.435 28.982 0.453 RESID 19 (G): N 107.086 107.086 107.507 -0.421 RESID 19 (G): C 174.212 174.212 173.513 0.699 RESID 19 (G): CA 45.220 45.220 45.227 -0.007 RESID 20 (K): N 122.194 122.194 120.089 2.105 RESID 20 (K): HA 4.441 4.441 4.462 -0.021 RESID 20 (K): C 176.018 176.018 175.841 0.177 RESID 20 (K): CA 54.990 54.990 54.883 0.107 RESID 20 (K): CB 33.152 33.152 33.947 -0.795 RESID 21 (T): N 119.472 119.472 122.321 -2.849 RESID 21 (T): HA 4.480 4.480 4.716 -0.236 RESID 21 (T): C 173.994 173.994 174.174 -0.180 RESID 21 (T): CA 63.904 63.904 63.635 0.270 RESID 21 (T): CB 69.032 69.032 69.117 -0.085 RESID 22 (V): N 129.625 129.625 124.965 4.660 RESID 22 (V): HA 4.157 4.157 4.577 -0.420 RESID 22 (V): C 173.673 173.673 174.221 -0.548 RESID 22 (V): CA 61.070 61.070 59.712 1.358 RESID 22 (V): CB 35.139 35.139 34.632 0.507 RESID 23 (Q): N 123.684 123.684 126.205 -2.521 RESID 23 (Q): HA 5.055 5.055 4.968 0.087 RESID 23 (Q): C 179.045 179.045 177.860 1.185 RESID 23 (Q): CA 53.588 53.588 55.145 -1.557 RESID 23 (Q): CB 29.296 29.296 29.864 -0.568 RESID 24 (T): N 117.201 117.201 118.247 -1.046 RESID 24 (T): HA 3.470 3.470 3.924 -0.454 RESID 24 (T): C 174.482 174.482 176.656 -2.174 RESID 24 (T): CA 65.770 65.770 65.912 -0.142 RESID 24 (T): CB 68.375 68.375 68.696 -0.321 RESID 25 (N): N 113.441 113.441 118.716 -5.275 RESID 25 (N): HA 4.501 4.501 4.549 -0.048 RESID 25 (N): C 174.968 174.968 175.417 -0.449 RESID 25 (N): CA 54.142 54.142 54.238 -0.096 RESID 25 (N): CB 35.940 35.940 38.141 -2.201 RESID 26 (K): N 118.724 118.724 115.335 3.389 RESID 26 (K): HA 4.321 4.321 4.182 0.139 RESID 26 (K): C 176.470 176.470 176.148 0.322 RESID 26 (K): CA 54.116 54.116 55.195 -1.079 RESID 26 (K): CB 31.801 31.801 32.651 -0.850 RESID 27 (L): N 122.384 122.384 124.312 -1.928 RESID 27 (L): HA 4.315 4.315 4.511 -0.196 RESID 27 (L): C 175.735 175.735 175.575 0.160 RESID 27 (L): CA 55.190 55.190 54.744 0.446 RESID 27 (L): CB 42.438 42.438 42.731 -0.293 RESID 28 (E): N 118.714 118.714 126.023 -7.309 RESID 28 (E): HA 4.654 4.654 4.811 -0.157 RESID 28 (E): C 175.004 175.004 175.629 -0.625 RESID 28 (E): CA 55.033 55.033 55.568 -0.535 RESID 28 (E): CB 32.471 32.471 31.536 0.935 RESID 29 (N): N 118.958 118.958 124.562 -5.604 RESID 29 (N): HA 5.039 5.039 4.627 0.412 RESID 29 (N): C 175.106 175.106 175.164 -0.058 RESID 29 (N): CA 52.172 52.172 55.373 -3.201 RESID 29 (N): CB 39.065 39.065 39.266 -0.201 RESID 30 (A): N 122.943 122.943 120.287 2.656 RESID 30 (A): HA 4.118 4.118 4.428 -0.310 RESID 30 (A): C 177.089 177.089 176.005 1.084 RESID 30 (A): CA 53.000 53.000 52.335 0.665 RESID 30 (A): CB 17.193 17.193 19.438 -2.245 RESID 31 (G): N 104.221 104.221 106.892 -2.671 RESID 31 (G): C 174.353 174.353 173.947 0.406 RESID 31 (G): CA 45.678 45.678 45.660 0.018 RESID 32 (K): N 121.270 121.270 119.788 1.482 RESID 32 (K): HA 4.887 4.887 4.918 -0.031 RESID 32 (K): C 174.197 174.197 174.370 -0.173 RESID 32 (K): CA 53.231 53.231 52.155 1.076 RESID 32 (K): CB 30.987 30.987 33.367 -2.380 RESID 33 (P): HA 4.676 4.676 4.619 0.057 RESID 33 (P): C 174.627 174.627 175.900 -1.273 RESID 33 (P): CA 63.060 63.060 62.658 0.402 RESID 33 (P): CB 32.887 32.887 32.478 0.409 RESID 34 (M): N 116.539 116.539 118.684 -2.145 RESID 34 (M): HA 5.257 5.257 5.462 -0.205 RESID 34 (M): C 174.180 174.180 175.042 -0.862 RESID 34 (M): CA 54.260 54.260 54.507 -0.247 RESID 34 (M): CB 38.346 38.346 38.383 -0.037 RESID 35 (I): N 121.194 121.194 120.400 0.794 RESID 35 (I): HA 4.940 4.940 5.152 -0.212 RESID 35 (I): C 174.248 174.248 174.842 -0.594 RESID 35 (I): CA 59.828 59.828 60.299 -0.471 RESID 35 (I): CB 41.280 41.280 41.162 0.118 RESID 36 (I): N 127.373 127.373 128.528 -1.155 RESID 36 (I): HA 5.200 5.200 4.799 0.401 RESID 36 (I): C 175.165 175.165 175.611 -0.446 RESID 36 (I): CA 59.667 59.667 60.475 -0.808 RESID 36 (I): CB 40.323 40.323 39.315 1.008 RESID 37 (S): N 121.610 121.610 122.847 -1.237 RESID 37 (S): HA 5.641 5.641 5.375 0.266 RESID 37 (S): C 174.154 174.154 173.792 0.362 RESID 37 (S): CA 56.105 56.105 57.346 -1.242 RESID 37 (S): CB 65.770 65.770 64.510 1.260 RESID 38 (F): N 127.399 127.399 125.777 1.622 RESID 38 (F): HA 5.611 5.611 5.288 0.323 RESID 38 (F): C 176.193 176.193 174.967 1.226 RESID 38 (F): CA 57.822 57.822 57.783 0.039 RESID 38 (F): CB 41.772 41.772 40.047 1.725 RESID 39 (F): N 121.140 121.140 121.361 -0.221 RESID 39 (F): HA 5.665 5.665 5.043 0.622 RESID 39 (F): C 170.599 170.599 172.772 -2.173 RESID 39 (F): CA 55.882 55.882 55.839 0.043 RESID 39 (F): CB 44.802 44.802 41.408 3.394 RESID 40 (A): N 118.751 118.751 121.732 -2.981 RESID 40 (A): HA 4.700 4.700 4.784 -0.084 RESID 40 (A): C 178.955 178.955 177.531 1.424 RESID 40 (A): CA 50.903 50.903 50.758 0.145 RESID 40 (A): CB 23.212 23.212 20.705 2.507 RESID 41 (T): N 114.549 114.549 116.627 -2.078 RESID 41 (T): HA 3.962 3.962 4.220 -0.258 RESID 41 (T): C 174.103 174.103 175.179 -1.076 RESID 41 (T): CA 65.436 65.436 64.984 0.452 RESID 41 (T): CB 69.548 69.548 68.804 0.744 RESID 42 (N): N 114.680 114.680 120.719 -6.039 RESID 42 (N): HA 4.836 4.836 4.803 0.033 RESID 42 (N): C 174.368 174.368 174.265 0.103 RESID 42 (N): CA 51.669 51.669 52.759 -1.090 RESID 42 (N): CB 37.433 37.433 37.830 -0.397 RESID 43 (C): N 120.986 120.986 122.333 -1.347 RESID 43 (C): HA 4.911 4.911 4.912 -0.001 RESID 43 (C): C 174.842 174.842 173.368 1.474 RESID 43 (C): CA 57.422 57.422 58.457 -1.035 RESID 43 (C): CB 27.235 27.235 30.307 -3.072 RESID 44 (K): N 128.940 128.940 121.894 7.046 RESID 44 (K): HA 4.157 4.157 4.792 -0.635 RESID 44 (K): C 176.206 176.206 174.071 2.135 RESID 44 (K): CA 62.084 62.084 53.736 8.348 RESID 44 (K): CB 29.683 29.683 31.638 -1.955 RESID 45 (P): HA 4.393 4.393 4.296 0.097 RESID 45 (P): C 178.595 178.595 175.952 2.643 RESID 45 (P): CA 66.743 66.743 64.393 2.350 RESID 45 (P): CB 31.915 31.915 31.096 0.819 RESID 46 (C): N 110.156 110.156 118.398 -8.242 RESID 46 (C): HA 4.141 4.141 4.573 -0.432 RESID 46 (C): C 176.624 176.624 175.959 0.665 RESID 46 (C): CA 62.413 62.413 58.090 4.323 RESID 46 (C): CB 28.616 28.616 29.222 -0.606 RESID 47 (L): N 119.607 119.607 123.649 -4.042 RESID 47 (L): HA 4.037 4.037 3.928 0.109 RESID 47 (L): C 179.949 179.949 177.819 2.130 RESID 47 (L): CA 57.560 57.560 58.683 -1.123 RESID 47 (L): CB 40.141 40.141 41.678 -1.537 RESID 48 (R): N 120.141 120.141 115.616 4.525 RESID 48 (R): HA 4.060 4.060 3.875 0.185 RESID 48 (R): C 178.718 178.718 177.753 0.965 RESID 48 (R): CA 59.030 59.030 58.651 0.379 RESID 48 (R): CB 29.563 29.563 28.122 1.441 RESID 49 (E): N 120.590 120.590 119.560 1.030 RESID 49 (E): HA 3.322 3.322 4.011 -0.689 RESID 49 (E): C 177.497 177.497 178.271 -0.774 RESID 49 (E): CA 59.449 59.449 59.753 -0.304 RESID 49 (E): CB 26.739 26.739 29.653 -2.914 RESID 50 (L): N 116.601 116.601 120.669 -4.068 RESID 50 (L): HA 3.590 3.590 3.737 -0.147 RESID 50 (L): C 179.717 179.717 178.395 1.322 RESID 50 (L): CA 57.860 57.860 57.563 0.297 RESID 50 (L): CB 41.009 41.009 41.198 -0.189 RESID 51 (K): N 122.801 122.801 119.001 3.800 RESID 51 (K): HA 4.392 4.392 3.888 0.504 RESID 51 (K): C 177.296 177.296 178.472 -1.176 RESID 51 (K): CA 58.552 58.552 59.855 -1.303 RESID 51 (K): CB 32.238 32.238 32.115 0.123 RESID 52 (A): N 123.142 123.142 121.698 1.444 RESID 52 (A): HA 4.076 4.076 4.080 -0.004 RESID 52 (A): C 181.819 181.819 179.903 1.916 RESID 52 (A): CA 55.114 55.114 54.956 0.158 RESID 52 (A): CB 17.495 17.495 18.312 -0.817 RESID 53 (I): N 115.928 115.928 118.402 -2.474 RESID 53 (I): HA 3.003 3.003 3.005 -0.002 RESID 53 (I): C 176.831 176.831 177.605 -0.774 RESID 53 (I): CA 64.313 64.313 64.465 -0.152 RESID 53 (I): CB 38.145 38.145 37.281 0.865 RESID 54 (Q): N 122.246 122.246 119.400 2.846 RESID 54 (Q): HA 3.582 3.582 3.963 -0.381 RESID 54 (Q): C 178.015 178.015 179.321 -1.306 RESID 54 (Q): CA 59.441 59.441 58.982 0.459 RESID 54 (Q): CB 27.434 27.434 28.505 -1.071 RESID 55 (E): N 114.946 114.946 117.949 -3.003 RESID 55 (E): HA 4.064 4.064 4.173 -0.109 RESID 55 (E): C 177.541 177.541 177.939 -0.398 RESID 55 (E): CA 58.736 58.736 58.830 -0.094 RESID 55 (E): CB 29.914 29.914 29.913 0.001 RESID 56 (V): N 107.956 107.956 112.659 -4.703 RESID 56 (V): HA 4.623 4.623 4.393 0.230 RESID 56 (V): C 175.949 175.949 175.857 0.092 RESID 56 (V): CA 60.472 60.472 60.592 -0.120 RESID 56 (V): CB 33.482 33.482 31.566 1.916 RESID 57 (Y): N 124.202 124.202 124.166 0.036 RESID 57 (Y): HA 3.647 3.647 3.749 -0.102 RESID 57 (Y): C 176.660 176.660 176.043 0.617 RESID 57 (Y): CA 60.783 60.783 62.474 -1.691 RESID 57 (Y): CB 38.649 38.649 38.512 0.137 RESID 58 (A): N 119.802 119.802 120.860 -1.058 RESID 58 (A): HA 4.088 4.088 3.880 0.208 RESID 58 (A): C 180.596 180.596 178.714 1.882 RESID 58 (A): CA 55.189 55.189 54.639 0.550 RESID 58 (A): CB 17.417 17.417 18.189 -0.772 RESID 59 (D): N 118.866 118.866 118.869 -0.003 RESID 59 (D): HA 4.505 4.505 4.437 0.068 RESID 59 (D): C 179.159 179.159 178.970 0.189 RESID 59 (D): CA 57.203 57.203 57.399 -0.196 RESID 59 (D): CB 39.640 39.640 40.860 -1.220 RESID 60 (W): N 121.893 121.893 120.338 1.555 RESID 60 (W): HA 4.473 4.473 4.426 0.047 RESID 60 (W): C 181.140 181.140 178.651 2.489 RESID 60 (W): CA 59.403 59.403 58.682 0.721 RESID 60 (W): CB 29.213 29.213 28.562 0.651 RESID 61 (Q): N 121.783 121.783 115.908 5.875 RESID 61 (Q): HA 3.835 3.835 4.113 -0.278 RESID 61 (Q): C 179.025 179.025 177.941 1.084 RESID 61 (Q): CA 60.916 60.916 57.368 3.548 RESID 61 (Q): CB 29.891 29.891 28.147 1.744 RESID 62 (D): N 121.548 121.548 120.986 0.562 RESID 62 (D): HA 4.355 4.355 4.374 -0.019 RESID 62 (D): C 177.472 177.472 177.296 0.176 RESID 62 (D): CA 57.449 57.449 57.014 0.435 RESID 62 (D): CB 41.009 41.009 41.093 -0.084 RESID 63 (E): N 115.417 115.417 115.470 -0.053 RESID 63 (E): HA 4.121 4.121 4.324 -0.203 RESID 63 (E): C 178.265 178.265 177.965 0.300 RESID 63 (E): CA 58.988 58.988 57.219 1.769 RESID 63 (E): CB 30.924 30.924 30.918 0.006 RESID 64 (T): N 103.005 103.005 114.955 -11.950 RESID 64 (T): HA 4.579 4.579 4.076 0.503 RESID 64 (T): C 175.048 175.048 175.674 -0.626 RESID 64 (T): CA 62.248 62.248 64.464 -2.216 RESID 64 (T): CB 73.620 73.620 69.069 4.551 RESID 65 (G): N 110.471 110.471 109.928 0.543 RESID 65 (G): C 173.734 173.734 174.231 -0.497 RESID 65 (G): CA 45.675 45.675 45.482 0.193 RESID 66 (V): N 119.619 119.619 119.228 0.391 RESID 66 (V): HA 4.160 4.160 4.494 -0.334 RESID 66 (V): C 170.844 170.844 175.556 -4.712 RESID 66 (V): CA 60.981 60.981 61.638 -0.657 RESID 66 (V): CB 31.653 31.653 32.806 -1.153 RESID 67 (R): N 120.403 120.403 127.082 -6.679 RESID 67 (R): HA 5.238 5.238 4.946 0.292 RESID 67 (R): C 173.220 173.220 175.129 -1.909 RESID 67 (R): CA 53.925 53.925 53.839 0.086 RESID 67 (R): CB 33.804 33.804 34.569 -0.765 RESID 68 (L): N 126.577 126.577 122.145 4.432 RESID 68 (L): HA 5.459 5.459 5.249 0.210 RESID 68 (L): C 174.636 174.636 176.093 -1.457 RESID 68 (L): CA 54.601 54.601 53.743 0.858 RESID 68 (L): CB 45.216 45.216 43.570 1.646 RESID 69 (I): N 129.905 129.905 121.251 8.654 RESID 69 (I): HA 4.640 4.640 4.758 -0.118 RESID 69 (I): C 173.065 173.065 174.374 -1.309 RESID 69 (I): CA 60.414 60.414 59.945 0.469 RESID 69 (I): CB 40.067 40.067 40.002 0.065 RESID 70 (A): N 133.029 133.029 131.538 1.491 RESID 70 (A): HA 5.036 5.036 5.041 -0.005 RESID 70 (A): C 175.375 175.375 175.310 0.065 RESID 70 (A): CA 49.500 49.500 50.420 -0.920 RESID 70 (A): CB 19.405 19.405 20.618 -1.213 RESID 71 (V): N 123.813 123.813 126.170 -2.357 RESID 71 (V): HA 4.482 4.482 5.263 -0.781 RESID 71 (V): C 174.367 174.367 173.921 0.446 RESID 71 (V): CA 60.779 60.779 59.135 1.644 RESID 71 (V): CB 32.666 32.666 36.386 -3.720 RESID 72 (S): N 122.517 122.517 123.202 -0.685 RESID 72 (S): HA 3.865 3.865 4.855 -0.990 RESID 72 (S): C 176.426 176.426 176.076 0.350 RESID 72 (S): CA 56.172 56.172 56.111 0.061 RESID 72 (S): CB 62.901 62.901 64.302 -1.401 RESID 73 (I): N 119.576 119.576 116.532 3.044 RESID 73 (I): HA 4.868 4.868 4.240 0.628 RESID 73 (I): C 176.271 176.271 175.583 0.688 RESID 73 (I): CA 60.100 60.100 62.081 -1.981 RESID 73 (I): CB 37.197 37.197 37.877 -0.680 RESID 74 (D): N 123.410 123.410 121.249 2.161 RESID 74 (D): HA 4.199 4.199 4.667 -0.468 RESID 74 (D): C 174.491 174.491 175.757 -1.266 RESID 74 (D): CA 55.760 55.760 54.464 1.296 RESID 74 (D): CB 41.437 41.437 41.878 -0.441 RESID 75 (E): N 120.980 120.980 120.532 0.448 RESID 75 (E): HA 4.682 4.682 4.206 0.476 RESID 75 (E): C 177.980 177.980 178.492 -0.512 RESID 75 (E): CA 55.019 55.019 57.140 -2.121 RESID 75 (E): CB 32.472 32.472 30.590 1.883 RESID 76 (G): N 109.958 109.958 108.753 1.205 RESID 76 (G): C 177.210 177.210 175.623 1.587 RESID 76 (G): CA 46.652 46.652 47.159 -0.507 RESID 77 (Q): N 125.703 125.703 119.920 5.783 RESID 77 (Q): HA 4.196 4.196 4.070 0.126 RESID 77 (Q): C 178.298 178.298 178.507 -0.209 RESID 77 (Q): CA 57.869 57.869 59.182 -1.313 RESID 77 (Q): CB 28.126 28.126 28.363 -0.237 RESID 78 (N): N 117.664 117.664 118.080 -0.416 RESID 78 (N): HA 4.453 4.453 4.524 -0.071 RESID 78 (N): C 177.115 177.115 177.352 -0.237 RESID 78 (N): CA 55.350 55.350 55.312 0.038 RESID 78 (N): CB 37.864 37.864 37.826 0.038 RESID 79 (A): N 121.741 121.741 121.909 -0.168 RESID 79 (A): HA 3.891 3.891 4.193 -0.302 RESID 79 (A): C 179.621 179.621 179.400 0.221 RESID 79 (A): CA 54.769 54.769 54.032 0.737 RESID 79 (A): CB 18.206 18.206 17.968 0.238 RESID 80 (Q): N 114.342 114.342 118.787 -4.445 RESID 80 (Q): HA 4.210 4.210 4.104 0.106 RESID 80 (Q): C 176.696 176.696 177.277 -0.581 RESID 80 (Q): CA 57.253 57.253 58.170 -0.917 RESID 80 (Q): CB 28.322 28.322 28.669 -0.347 RESID 81 (K): N 116.226 116.226 117.465 -1.239 RESID 81 (K): HA 4.180 4.180 4.307 -0.127 RESID 81 (K): C 177.722 177.722 177.897 -0.175 RESID 81 (K): CA 56.848 56.848 57.451 -0.603 RESID 81 (K): CB 33.048 33.048 33.131 -0.083 RESID 82 (V): N 120.163 120.163 120.768 -0.605 RESID 82 (V): HA 3.397 3.397 3.822 -0.425 RESID 82 (V): C 176.247 176.247 177.878 -1.631 RESID 82 (V): CA 67.258 67.258 66.876 0.382 RESID 82 (V): CB 31.085 31.085 31.781 -0.696 RESID 83 (K): N 120.728 120.728 119.024 1.704 RESID 83 (K): HA 4.158 4.158 4.146 0.012 RESID 83 (K): C 174.594 174.594 176.468 -1.874 RESID 83 (K): CA 61.809 61.809 61.985 -0.176 RESID 83 (K): CB 30.317 30.317 30.181 0.136 RESID 84 (P): HA 4.350 4.350 4.226 0.124 RESID 84 (P): C 179.998 179.998 178.502 1.496 RESID 84 (P): CA 65.813 65.813 65.661 0.152 RESID 84 (P): CB 30.283 30.283 31.161 -0.878 RESID 85 (L): N 120.765 120.765 119.326 1.439 RESID 85 (L): HA 3.918 3.918 3.792 0.126 RESID 85 (L): C 177.888 177.888 178.454 -0.566 RESID 85 (L): CA 58.005 58.005 57.621 0.384 RESID 85 (L): CB 42.101 42.101 41.078 1.023 RESID 86 (A): N 123.670 123.670 121.372 2.298 RESID 86 (A): HA 2.743 2.743 3.483 -0.740 RESID 86 (A): C 179.728 179.728 179.277 0.451 RESID 86 (A): CA 54.774 54.774 55.207 -0.433 RESID 86 (A): CB 19.072 19.072 17.975 1.097 RESID 87 (D): N 117.639 117.639 118.753 -1.114 RESID 87 (D): HA 4.279 4.279 4.334 -0.055 RESID 87 (D): C 180.431 180.431 178.751 1.680 RESID 87 (D): CA 56.586 56.586 57.208 -0.622 RESID 87 (D): CB 39.823 39.823 40.889 -1.066 RESID 88 (G): N 108.238 108.238 107.173 1.065 RESID 88 (G): C 175.216 175.216 176.216 -1.000 RESID 88 (G): CA 46.250 46.250 46.359 -0.109 RESID 89 (N): N 115.573 115.573 118.368 -2.795 RESID 89 (N): HA 4.602 4.602 4.362 0.240 RESID 89 (N): C 175.372 175.372 175.951 -0.579 RESID 89 (N): CA 53.360 53.360 54.010 -0.650 RESID 89 (N): CB 39.822 39.822 38.697 1.125 RESID 90 (G): N 109.618 109.618 106.328 3.290 RESID 90 (G): C 175.095 175.095 175.241 -0.146 RESID 90 (G): CA 46.265 46.265 45.293 0.972 RESID 91 (W): N 117.678 117.678 121.095 -3.417 RESID 91 (W): HA 4.209 4.209 4.120 0.089 RESID 91 (W): C 178.091 178.091 176.538 1.553 RESID 91 (W): CA 55.748 55.748 57.183 -1.435 RESID 91 (W): CB 30.235 30.235 29.500 0.735 RESID 92 (E): N 120.230 120.230 114.192 6.038 RESID 92 (E): HA 4.563 4.563 3.859 0.704 RESID 92 (E): C 176.086 176.086 175.013 1.073 RESID 92 (E): CA 54.856 54.856 57.119 -2.263 RESID 92 (E): CB 29.863 29.863 28.885 0.978 RESID 93 (Y): N 118.809 118.809 116.004 2.805 RESID 93 (Y): HA 4.594 4.594 4.468 0.126 RESID 93 (Y): C 175.068 175.068 176.510 -1.442 RESID 93 (Y): CA 53.914 53.914 57.343 -3.429 RESID 93 (Y): CB 38.532 38.532 39.004 -0.472 RESID 94 (E): N 124.019 124.019 120.147 3.872 RESID 94 (E): HA 4.679 4.679 4.511 0.168 RESID 94 (E): C 175.143 175.143 175.504 -0.361 RESID 94 (E): CA 56.550 56.550 55.971 0.579 RESID 94 (E): CB 30.023 30.023 30.287 -0.264 RESID 95 (V): N 128.400 128.400 122.925 5.475 RESID 95 (V): HA 5.525 5.525 5.101 0.424 RESID 95 (V): C 175.119 175.119 175.349 -0.230 RESID 95 (V): CA 60.741 60.741 60.975 -0.234 RESID 95 (V): CB 32.775 32.775 33.885 -1.110 RESID 96 (L): N 123.598 123.598 127.688 -4.090 RESID 96 (L): HA 4.937 4.937 5.160 -0.223 RESID 96 (L): C 175.463 175.463 175.211 0.252 RESID 96 (L): CA 52.474 52.474 53.408 -0.934 RESID 96 (L): CB 44.256 44.256 46.263 -2.007 RESID 97 (L): N 121.684 121.684 122.738 -1.054 RESID 97 (L): HA 4.648 4.648 5.046 -0.398 RESID 97 (L): C 175.441 175.441 176.296 -0.855 RESID 97 (L): CA 53.821 53.821 52.183 1.638 RESID 97 (L): CB 41.005 41.005 41.603 -0.598 RESID 98 (D): N 129.551 129.551 124.744 4.807 RESID 98 (D): HA 5.379 5.379 4.744 0.635 RESID 98 (D): C 179.146 179.146 175.752 3.394 RESID 98 (D): CA 52.501 52.501 53.627 -1.126 RESID 98 (D): CB 41.467 41.467 42.252 -0.785 RESID 99 (S): N 113.854 113.854 121.939 -8.085 RESID 99 (S): HA 4.478 4.478 4.620 -0.142 RESID 99 (S): C 174.906 174.906 175.550 -0.644 RESID 99 (S): CA 60.337 60.337 58.532 1.805 RESID 99 (S): CB 63.159 63.159 63.498 -0.339 RESID 100 (N): N 117.706 117.706 119.380 -1.674 RESID 100 (N): HA 5.128 5.128 4.727 0.401 RESID 100 (N): C 176.301 176.301 176.447 -0.146 RESID 100 (N): CA 52.293 52.293 54.902 -2.609 RESID 100 (N): CB 40.019 40.019 39.485 0.534 RESID 101 (G): N 109.370 109.370 107.584 1.786 RESID 101 (G): C 173.961 173.961 174.754 -0.793 RESID 101 (G): CA 46.247 46.247 45.819 0.429 RESID 102 (D): N 120.408 120.408 121.796 -1.388 RESID 102 (D): HA 4.358 4.358 4.707 -0.349 RESID 102 (D): C 179.226 179.226 177.209 2.017 RESID 102 (D): CA 57.949 57.949 56.209 1.740 RESID 102 (D): CB 41.956 41.956 41.253 0.703 RESID 103 (F): N 128.310 128.310 122.045 6.265 RESID 103 (F): HA 4.740 4.740 4.129 0.611 RESID 103 (F): C 177.159 177.159 176.461 0.698 RESID 103 (F): CA 58.179 58.179 61.855 -3.676 RESID 103 (F): CB 38.377 38.377 39.229 -0.852 RESID 104 (K): N 124.680 124.680 118.043 6.637 RESID 104 (K): HA 3.236 3.236 3.810 -0.574 RESID 104 (K): C 178.501 178.501 178.487 0.014 RESID 104 (K): CA 59.627 59.627 59.398 0.229 RESID 104 (K): CB 31.783 31.783 31.751 0.032 RESID 105 (R): N 117.225 117.225 120.401 -3.176 RESID 105 (R): HA 4.161 4.161 4.057 0.104 RESID 105 (R): C 180.709 180.709 178.588 2.121 RESID 105 (R): CA 59.540 59.540 58.605 0.935 RESID 105 (R): CB 30.477 30.477 30.125 0.352 RESID 106 (A): N 123.074 123.074 122.628 0.446 RESID 106 (A): HA 4.147 4.147 4.042 0.105 RESID 106 (A): C 178.968 178.968 179.474 -0.506 RESID 106 (A): CA 54.594 54.594 54.501 0.093 RESID 106 (A): CB 18.287 18.287 18.552 -0.265 RESID 107 (M): N 113.426 113.426 114.669 -1.243 RESID 107 (M): HA 4.282 4.282 4.160 0.122 RESID 107 (M): C 174.904 174.904 176.002 -1.098 RESID 107 (M): CA 53.563 53.563 55.262 -1.699 RESID 107 (M): CB 31.370 31.370 32.233 -0.864 RESID 108 (N): N 117.106 117.106 116.338 0.768 RESID 108 (N): HA 4.214 4.214 4.363 -0.149 RESID 108 (N): C 174.393 174.393 173.790 0.603 RESID 108 (N): CA 53.938 53.938 53.530 0.408 RESID 108 (N): CB 37.254 37.254 37.871 -0.617 RESID 109 (V): N 119.651 119.651 122.500 -2.849 RESID 109 (V): HA 3.726 3.726 4.238 -0.512 RESID 109 (V): C 175.377 175.377 174.997 0.380 RESID 109 (V): CA 62.727 62.727 60.600 2.127 RESID 109 (V): CB 31.792 31.792 30.386 1.406 RESID 110 (S): N 122.808 122.808 122.628 0.180 RESID 110 (S): HA 4.316 4.316 4.262 0.054 RESID 110 (S): C 173.382 173.382 174.308 -0.926 RESID 110 (S): CA 57.741 57.741 60.106 -2.365 RESID 110 (S): CB 63.635 63.635 63.670 -0.035 RESID 111 (L): N 123.879 123.879 120.605 3.274 RESID 111 (L): HA 4.345 4.345 4.480 -0.135 RESID 111 (L): C 175.207 175.207 174.526 0.681 RESID 111 (L): CA 55.023 55.023 53.970 1.053 RESID 111 (L): CB 43.342 43.342 45.218 -1.877 RESID 112 (I): N 112.832 112.832 120.028 -7.196 RESID 112 (I): HA 4.614 4.614 4.658 -0.044 RESID 112 (I): C 173.913 173.913 174.738 -0.825 RESID 112 (I): CA 57.945 57.945 58.061 -0.116 RESID 112 (I): CB 39.832 39.832 37.633 2.199 RESID 113 (P): HA 4.619 4.619 5.041 -0.422 RESID 113 (P): C 174.724 174.724 175.840 -1.116 RESID 113 (P): CA 62.974 62.974 62.070 0.904 RESID 113 (P): CB 35.464 35.464 32.502 2.962 RESID 114 (A): N 126.123 126.123 123.553 2.570 RESID 114 (A): HA 5.169 5.169 4.820 0.349 RESID 114 (A): C 175.133 175.133 176.300 -1.167 RESID 114 (A): CA 51.816 51.816 50.590 1.226 RESID 114 (A): CB 22.527 22.527 21.895 0.632 RESID 115 (V): N 121.347 121.347 122.564 -1.217 RESID 115 (V): HA 5.587 5.587 5.101 0.486 RESID 115 (V): C 173.506 173.506 174.700 -1.194 RESID 115 (V): CA 60.027 60.027 60.987 -0.960 RESID 115 (V): CB 35.572 35.572 34.276 1.296 RESID 116 (F): N 122.258 122.258 127.183 -4.925 RESID 116 (F): HA 5.625 5.625 5.338 0.287 RESID 116 (F): C 175.842 175.842 174.876 0.966 RESID 116 (F): CA 55.997 55.997 56.569 -0.572 RESID 116 (F): CB 43.024 43.024 42.222 0.801 RESID 117 (I): N 119.538 119.538 123.842 -4.304 RESID 117 (I): HA 5.131 5.131 4.773 0.358 RESID 117 (I): C 174.029 174.029 175.036 -1.007 RESID 117 (I): CA 60.766 60.766 60.716 0.050 RESID 117 (I): CB 40.483 40.483 40.262 0.221 RESID 118 (V): N 128.664 128.664 127.354 1.310 RESID 118 (V): HA 5.015 5.015 5.154 -0.139 RESID 118 (V): C 175.865 175.865 176.000 -0.135 RESID 118 (V): CA 59.452 59.452 60.762 -1.310 RESID 118 (V): CB 34.291 34.291 33.855 0.436 RESID 119 (D): N 125.150 125.150 127.762 -2.612 RESID 119 (D): HA 4.425 4.425 4.716 -0.291 RESID 119 (D): C 177.927 177.927 177.395 0.532 RESID 119 (D): CA 52.485 52.485 53.236 -0.751 RESID 119 (D): CB 41.767 41.767 42.062 -0.295 RESID 120 (G): N 105.476 105.476 105.032 0.444 RESID 120 (G): C 173.647 173.647 175.489 -1.842 RESID 120 (G): CA 46.183 46.183 46.682 -0.499 RESID 121 (N): N 116.298 116.298 118.136 -1.838 RESID 121 (N): HA 4.928 4.928 4.596 0.332 RESID 121 (N): C 175.582 175.582 175.546 0.036 RESID 121 (N): CA 52.432 52.432 53.620 -1.188 RESID 121 (N): CB 39.681 39.681 39.449 0.232 RESID 122 (G): N 108.324 108.324 108.670 -0.346 RESID 122 (G): C 173.243 173.243 172.905 0.338 RESID 122 (G): CA 45.825 45.825 46.201 -0.376 RESID 123 (K): N 120.318 120.318 117.657 2.661 RESID 123 (K): HA 4.581 4.581 4.705 -0.124 RESID 123 (K): C 176.490 176.490 175.294 1.196 RESID 123 (K): CA 54.680 54.680 53.543 1.137 RESID 123 (K): CB 33.007 33.007 35.532 -2.525 RESID 124 (I): N 124.145 124.145 123.309 0.836 RESID 124 (I): HA 4.430 4.430 4.328 0.102 RESID 124 (I): C 177.303 177.303 176.659 0.644 RESID 124 (I): CA 62.482 62.482 62.672 -0.190 RESID 124 (I): CB 37.657 37.657 37.920 -0.263 RESID 125 (V): N 118.987 118.987 128.858 -9.871 RESID 125 (V): HA 4.653 4.653 4.202 0.451 RESID 125 (V): C 175.155 175.155 174.323 0.832 RESID 125 (V): CA 60.521 60.521 62.026 -1.505 RESID 125 (V): CB 32.977 32.977 34.392 -1.415 RESID 126 (Y): N 122.050 122.050 118.848 3.202 RESID 126 (Y): HA 4.816 4.816 4.704 0.112 RESID 126 (Y): C 172.978 172.978 172.963 0.015 RESID 126 (Y): CA 57.932 57.932 57.187 0.745 RESID 126 (Y): CB 42.882 42.882 41.570 1.312 RESID 127 (N): N 124.458 124.458 126.131 -1.673 RESID 127 (N): HA 5.155 5.155 4.820 0.335 RESID 127 (N): C 172.175 172.175 172.804 -0.629 RESID 127 (N): CA 51.828 51.828 52.072 -0.244 RESID 127 (N): CB 42.736 42.736 40.554 2.182 RESID 128 (H): N 119.649 119.649 127.214 -7.565 RESID 128 (H): HA 4.472 4.472 4.692 -0.220 RESID 128 (H): C 173.291 173.291 173.237 0.054 RESID 128 (H): CA 55.948 55.948 54.843 1.105 RESID 128 (H): CB 32.510 32.510 32.071 0.439 RESID 129 (T): N 123.076 123.076 122.714 0.362 RESID 129 (T): HA 5.040 5.040 4.410 0.630 RESID 129 (T): C 174.065 174.065 173.885 0.180 RESID 129 (T): CA 60.620 60.620 61.318 -0.698 RESID 129 (T): CB 70.615 70.615 70.069 0.546 RESID 130 (G): N 109.396 109.396 115.306 -5.910 RESID 130 (G): C 172.612 172.612 173.912 -1.300 RESID 130 (G): CA 43.483 43.483 44.722 -1.239 RESID 131 (Y): N 118.589 118.589 119.829 -1.240 RESID 131 (Y): HA 4.931 4.931 4.260 0.671 RESID 131 (Y): C 173.857 173.857 174.318 -0.461 RESID 131 (Y): CA 58.772 58.772 57.261 1.511 RESID 131 (Y): CB 41.992 41.992 39.199 2.793 RESID 132 (T): N 123.208 123.208 111.725 11.483 RESID 132 (T): HA 4.103 4.103 4.048 0.055 RESID 132 (T): C 171.416 171.416 173.415 -1.999 RESID 132 (T): CA 59.561 59.561 62.074 -2.513 RESID 132 (T): CB 70.663 70.663 70.734 -0.071 RESID 133 (E): N 123.118 123.118 120.398 2.720 RESID 133 (E): HA 3.809 3.809 4.559 -0.750 RESID 133 (E): C 177.347 177.347 176.102 1.245 RESID 133 (E): CA 58.737 58.737 56.175 2.562 RESID 133 (E): CB 29.157 29.157 31.450 -2.293 RESID 134 (G): N 114.665 114.665 113.032 1.633 RESID 134 (G): C 177.490 177.490 174.419 3.071 RESID 134 (G): CA 45.465 45.465 45.173 0.292 RESID 135 (G): N 110.541 110.541 106.626 3.915 RESID 135 (G): C 176.161 176.161 174.892 1.269 RESID 135 (G): CA 46.742 46.742 44.913 1.829 RESID 136 (E): N 123.528 123.528 121.346 2.182 RESID 136 (E): HA 4.413 4.413 3.997 0.416 RESID 136 (E): C 176.984 176.984 177.974 -0.990 RESID 136 (E): CA 58.956 58.956 58.878 0.078 RESID 136 (E): CB 27.378 27.378 28.606 -1.228 RESID 137 (A): N 124.957 124.957 121.753 3.204 RESID 137 (A): HA 4.289 4.289 4.070 0.219 RESID 137 (A): C 180.111 180.111 179.711 0.400 RESID 137 (A): CA 54.647 54.647 54.911 -0.264 RESID 137 (A): CB 18.355 18.355 18.284 0.071 RESID 138 (E): N 115.858 115.858 118.487 -2.629 RESID 138 (E): HA 3.891 3.891 3.899 -0.008 RESID 138 (E): C 178.320 178.320 178.710 -0.390 RESID 138 (E): CA 58.320 58.320 58.601 -0.281 RESID 138 (E): CB 29.997 29.997 29.244 0.753 RESID 139 (L): N 115.828 115.828 120.396 -4.568 RESID 139 (L): HA 3.639 3.639 3.874 -0.235 RESID 139 (L): C 177.861 177.861 178.932 -1.071 RESID 139 (L): CA 56.736 56.736 58.110 -1.374 RESID 139 (L): CB 41.191 41.191 41.666 -0.474 RESID 140 (I): N 115.259 115.259 118.995 -3.736 RESID 140 (I): HA 3.446 3.446 3.169 0.277 RESID 140 (I): C 176.085 176.085 177.043 -0.958 RESID 140 (I): CA 58.843 58.843 63.235 -4.392 RESID 140 (I): CB 36.427 36.427 37.704 -1.277 RESID 141 (K): N 123.581 123.581 120.344 3.237 RESID 141 (K): HA 3.828 3.828 3.748 0.080 RESID 141 (K): C 178.695 178.695 178.641 0.054 RESID 141 (K): CA 60.198 60.198 59.867 0.331 RESID 141 (K): CB 32.514 32.514 32.109 0.405 RESID 142 (K): N 117.930 117.930 118.728 -0.798 RESID 142 (K): HA 4.048 4.048 3.931 0.117 RESID 142 (K): C 178.607 178.607 179.017 -0.410 RESID 142 (K): CA 57.133 57.133 58.510 -1.377 RESID 142 (K): CB 30.271 30.271 31.757 -1.486 RESID 143 (V): N 118.802 118.802 119.099 -0.297 RESID 143 (V): HA 3.320 3.320 3.478 -0.158 RESID 143 (V): C 177.590 177.590 177.727 -0.137 RESID 143 (V): CA 67.448 67.448 65.930 1.518 RESID 143 (V): CB 31.302 31.302 30.520 0.782 RESID 144 (R): N 117.949 117.949 118.085 -0.136 RESID 144 (R): HA 3.708 3.708 3.985 -0.277 RESID 144 (R): C 178.924 178.924 178.980 -0.056 RESID 144 (R): CA 60.256 60.256 57.506 2.750 RESID 144 (R): CB 30.220 30.220 29.116 1.103 RESID 145 (E): N 118.177 118.177 120.410 -2.233 RESID 145 (E): HA 3.988 3.988 4.013 -0.025 RESID 145 (E): C 178.729 178.729 178.987 -0.258 RESID 145 (E): CA 58.947 58.947 59.332 -0.385 RESID 145 (E): CB 29.598 29.598 29.027 0.570 RESID 146 (L): N 118.405 118.405 119.217 -0.812 RESID 146 (L): HA 4.201 4.201 4.178 0.023 RESID 146 (L): C 179.613 179.613 179.476 0.137 RESID 146 (L): CA 56.875 56.875 57.521 -0.646 RESID 146 (L): CB 42.336 42.336 41.700 0.636 RESID 147 (V): N 114.804 114.804 118.565 -3.761 RESID 147 (V): HA 4.144 4.144 3.487 0.657 RESID 147 (V): C 177.093 177.093 177.152 -0.059 RESID 147 (V): CA 63.374 63.374 65.871 -2.497 RESID 147 (V): CB 32.008 32.008 31.464 0.544 RESID 148 (K): N 121.535 121.535 118.609 2.926 RESID 148 (K): HA 4.152 4.152 3.988 0.164 RESID 148 (K): C 177.623 177.623 179.227 -1.604 RESID 148 (K): CA 57.966 57.966 58.939 -0.973 RESID 148 (K): CB 32.445 32.445 32.681 -0.236 RESID 149 (E): N 119.742 119.742 115.972 3.770 RESID 149 (E): HA 4.235 4.235 4.316 -0.081 RESID 149 (E): C 177.424 177.424 178.729 -1.305 RESID 149 (E): CA 57.211 57.211 58.233 -1.022 RESID 149 (E): CB 29.753 29.753 30.258 -0.505 RESID 150 (G): N 108.215 108.215 109.780 -1.565 RESID 150 (G): C 174.247 174.247 174.101 0.146 RESID 150 (G): CA 45.477 45.477 45.920 -0.444 RESID 151 (H): N 117.714 117.714 118.327 -0.613 RESID 151 (H): C 174.561 174.561 174.327 0.234 RESID 151 (H): CA 55.467 55.467 56.331 -0.864 RESID 151 (H): CB 28.982 28.982 27.995 0.987 RESID 155 (H): HA 4.652 4.652 4.758 -0.106 RESID 155 (H): C 173.557 173.557 175.785 -2.228 RESID 155 (H): CA 55.602 55.602 56.571 -0.969 RESID 155 (H): CB 29.486 29.486 32.674 -3.188 N HA C CA CB H RESID 6 (Y): -1.078 -0.070 -1.195 -2.067 -0.197 ----- RESID 7 (A): 8.232 -0.159 0.783 0.035 -0.581 ----- RESID 8 (Q): ----- 0.740 1.115 -2.267 2.525 ----- RESID 9 (L): 3.412 -0.233 -0.588 0.994 0.094 ----- RESID 10 (P): ----- 0.047 -0.946 -0.252 0.402 ----- RESID 11 (A): 0.599 -0.077 -2.108 0.096 0.933 ----- RESID 12 (V): 2.014 -0.127 -0.720 -0.040 -0.602 ----- RESID 13 (S): -0.773 0.482 -0.791 -0.291 0.557 ----- RESID 14 (L): 1.169 0.278 -1.124 0.118 -0.703 ----- RESID 15 (K): -0.617 0.489 0.828 0.270 1.934 ----- RESID 16 (N): -5.043 0.773 1.326 -1.378 -0.457 ----- RESID 17 (I): -7.133 0.353 -0.738 -0.288 0.875 ----- RESID 18 (E): -1.470 0.350 -0.418 -0.850 0.453 ----- RESID 19 (G): -0.421 ----- 0.699 -0.007 ----- ----- RESID 20 (K): 2.105 -0.021 0.177 0.107 -0.795 ----- RESID 21 (T): -2.849 -0.236 -0.180 0.270 -0.085 ----- RESID 22 (V): 4.660 -0.420 -0.548 1.358 0.507 ----- RESID 23 (Q): -2.521 0.087 1.185 -1.557 -0.568 ----- RESID 24 (T): -1.046 -0.454 -2.174 -0.142 -0.321 ----- RESID 25 (N): -5.275 -0.048 -0.449 -0.096 -2.201 ----- RESID 26 (K): 3.389 0.139 0.322 -1.079 -0.850 ----- RESID 27 (L): -1.928 -0.196 0.160 0.446 -0.293 ----- RESID 28 (E): -7.309 -0.157 -0.625 -0.535 0.935 ----- RESID 29 (N): -5.604 0.412 -0.058 -3.201 -0.201 ----- RESID 30 (A): 2.656 -0.310 1.084 0.665 -2.245 ----- RESID 31 (G): -2.671 ----- 0.406 0.018 ----- ----- RESID 32 (K): 1.482 -0.031 -0.173 1.076 -2.380 ----- RESID 33 (P): ----- 0.057 -1.273 0.402 0.409 ----- RESID 34 (M): -2.145 -0.205 -0.862 -0.247 -0.037 ----- RESID 35 (I): 0.794 -0.212 -0.594 -0.471 0.118 ----- RESID 36 (I): -1.155 0.401 -0.446 -0.808 1.008 ----- RESID 37 (S): -1.237 0.266 0.362 -1.242 1.260 ----- RESID 38 (F): 1.622 0.323 1.226 0.039 1.725 ----- RESID 39 (F): -0.221 0.622 -2.173 0.043 3.394 ----- RESID 40 (A): -2.981 -0.084 1.424 0.145 2.507 ----- RESID 41 (T): -2.078 -0.258 -1.076 0.452 0.744 ----- RESID 42 (N): -6.039 0.033 0.103 -1.090 -0.397 ----- RESID 43 (C): -1.347 -0.001 1.474 -1.035 -3.072 ----- RESID 44 (K): 7.046 -0.635 2.135 8.348 -1.955 ----- RESID 45 (P): ----- 0.097 2.643 2.350 0.819 ----- RESID 46 (C): -8.242 -0.432 0.665 4.323 -0.606 ----- RESID 47 (L): -4.042 0.109 2.130 -1.123 -1.537 ----- RESID 48 (R): 4.525 0.185 0.965 0.379 1.441 ----- RESID 49 (E): 1.030 -0.689 -0.774 -0.304 -2.914 ----- RESID 50 (L): -4.068 -0.147 1.322 0.297 -0.189 ----- RESID 51 (K): 3.800 0.504 -1.176 -1.303 0.123 ----- RESID 52 (A): 1.444 -0.004 1.916 0.158 -0.817 ----- RESID 53 (I): -2.474 -0.002 -0.774 -0.152 0.865 ----- RESID 54 (Q): 2.846 -0.381 -1.306 0.459 -1.071 ----- RESID 55 (E): -3.003 -0.109 -0.398 -0.094 0.001 ----- RESID 56 (V): -4.703 0.230 0.092 -0.120 1.916 ----- RESID 57 (Y): 0.036 -0.102 0.617 -1.691 0.137 ----- RESID 58 (A): -1.058 0.208 1.882 0.550 -0.772 ----- RESID 59 (D): -0.003 0.068 0.189 -0.196 -1.220 ----- RESID 60 (W): 1.555 0.047 2.489 0.721 0.651 ----- RESID 61 (Q): 5.875 -0.278 1.084 3.548 1.744 ----- RESID 62 (D): 0.562 -0.019 0.176 0.435 -0.084 ----- RESID 63 (E): -0.053 -0.203 0.300 1.769 0.006 ----- RESID 64 (T): -11.950 0.503 -0.626 -2.216 4.551 ----- RESID 65 (G): 0.543 ----- -0.497 0.193 ----- ----- RESID 66 (V): 0.391 -0.334 -4.712 -0.657 -1.153 ----- RESID 67 (R): -6.679 0.292 -1.909 0.086 -0.765 ----- RESID 68 (L): 4.432 0.210 -1.457 0.858 1.646 ----- RESID 69 (I): 8.654 -0.118 -1.309 0.469 0.065 ----- RESID 70 (A): 1.491 -0.005 0.065 -0.920 -1.213 ----- RESID 71 (V): -2.357 -0.781 0.446 1.644 -3.720 ----- RESID 72 (S): -0.685 -0.990 0.350 0.061 -1.401 ----- RESID 73 (I): 3.044 0.628 0.688 -1.981 -0.680 ----- RESID 74 (D): 2.161 -0.468 -1.266 1.296 -0.441 ----- RESID 75 (E): 0.448 0.476 -0.512 -2.121 1.883 ----- RESID 76 (G): 1.205 ----- 1.587 -0.507 ----- ----- RESID 77 (Q): 5.783 0.126 -0.209 -1.313 -0.237 ----- RESID 78 (N): -0.416 -0.071 -0.237 0.038 0.038 ----- RESID 79 (A): -0.168 -0.302 0.221 0.737 0.238 ----- RESID 80 (Q): -4.445 0.106 -0.581 -0.917 -0.347 ----- RESID 81 (K): -1.239 -0.127 -0.175 -0.603 -0.083 ----- RESID 82 (V): -0.605 -0.425 -1.631 0.382 -0.696 ----- RESID 83 (K): 1.704 0.012 -1.874 -0.176 0.136 ----- RESID 84 (P): ----- 0.124 1.496 0.152 -0.878 ----- RESID 85 (L): 1.439 0.126 -0.566 0.384 1.023 ----- RESID 86 (A): 2.298 -0.740 0.451 -0.433 1.097 ----- RESID 87 (D): -1.114 -0.055 1.680 -0.622 -1.066 ----- RESID 88 (G): 1.065 ----- -1.000 -0.109 ----- ----- RESID 89 (N): -2.795 0.240 -0.579 -0.650 1.125 ----- RESID 90 (G): 3.290 ----- -0.146 0.972 ----- ----- RESID 91 (W): -3.417 0.089 1.553 -1.435 0.735 ----- RESID 92 (E): 6.038 0.704 1.073 -2.263 0.978 ----- RESID 93 (Y): 2.805 0.126 -1.442 -3.429 -0.472 ----- RESID 94 (E): 3.872 0.168 -0.361 0.579 -0.264 ----- RESID 95 (V): 5.475 0.424 -0.230 -0.234 -1.110 ----- RESID 96 (L): -4.090 -0.223 0.252 -0.934 -2.007 ----- RESID 97 (L): -1.054 -0.398 -0.855 1.638 -0.598 ----- RESID 98 (D): 4.807 0.635 3.394 -1.126 -0.785 ----- RESID 99 (S): -8.085 -0.142 -0.644 1.805 -0.339 ----- RESID 100 (N): -1.674 0.401 -0.146 -2.609 0.534 ----- RESID 101 (G): 1.786 ----- -0.793 0.429 ----- ----- RESID 102 (D): -1.388 -0.349 2.017 1.740 0.703 ----- RESID 103 (F): 6.265 0.611 0.698 -3.676 -0.852 ----- RESID 104 (K): 6.637 -0.574 0.014 0.229 0.032 ----- RESID 105 (R): -3.176 0.104 2.121 0.935 0.352 ----- RESID 106 (A): 0.446 0.105 -0.506 0.093 -0.265 ----- RESID 107 (M): -1.243 0.122 -1.098 -1.699 -0.864 ----- RESID 108 (N): 0.768 -0.149 0.603 0.408 -0.617 ----- RESID 109 (V): -2.849 -0.512 0.380 2.127 1.406 ----- RESID 110 (S): 0.180 0.054 -0.926 -2.365 -0.035 ----- RESID 111 (L): 3.274 -0.135 0.681 1.053 -1.877 ----- RESID 112 (I): -7.196 -0.044 -0.825 -0.116 2.199 ----- RESID 113 (P): ----- -0.422 -1.116 0.904 2.962 ----- RESID 114 (A): 2.570 0.349 -1.167 1.226 0.632 ----- RESID 115 (V): -1.217 0.486 -1.194 -0.960 1.296 ----- RESID 116 (F): -4.925 0.287 0.966 -0.572 0.801 ----- RESID 117 (I): -4.304 0.358 -1.007 0.050 0.221 ----- RESID 118 (V): 1.310 -0.139 -0.135 -1.310 0.436 ----- RESID 119 (D): -2.612 -0.291 0.532 -0.751 -0.295 ----- RESID 120 (G): 0.444 ----- -1.842 -0.499 ----- ----- RESID 121 (N): -1.838 0.332 0.036 -1.188 0.232 ----- RESID 122 (G): -0.346 ----- 0.338 -0.376 ----- ----- RESID 123 (K): 2.661 -0.124 1.196 1.137 -2.525 ----- RESID 124 (I): 0.836 0.102 0.644 -0.190 -0.263 ----- RESID 125 (V): -9.871 0.451 0.832 -1.505 -1.415 ----- RESID 126 (Y): 3.202 0.112 0.015 0.745 1.312 ----- RESID 127 (N): -1.673 0.335 -0.629 -0.244 2.182 ----- RESID 128 (H): -7.565 -0.220 0.054 1.105 0.439 ----- RESID 129 (T): 0.362 0.630 0.180 -0.698 0.546 ----- RESID 130 (G): -5.910 ----- -1.300 -1.239 ----- ----- RESID 131 (Y): -1.240 0.671 -0.461 1.511 2.793 ----- RESID 132 (T): 11.483 0.055 -1.999 -2.513 -0.071 ----- RESID 133 (E): 2.720 -0.750 1.245 2.562 -2.293 ----- RESID 134 (G): 1.633 ----- 3.071 0.292 ----- ----- RESID 135 (G): 3.915 ----- 1.269 1.829 ----- ----- RESID 136 (E): 2.182 0.416 -0.990 0.078 -1.228 ----- RESID 137 (A): 3.204 0.219 0.400 -0.264 0.071 ----- RESID 138 (E): -2.629 -0.008 -0.390 -0.281 0.753 ----- RESID 139 (L): -4.568 -0.235 -1.071 -1.374 -0.474 ----- RESID 140 (I): -3.736 0.277 -0.958 -4.392 -1.277 ----- RESID 141 (K): 3.237 0.080 0.054 0.331 0.405 ----- RESID 142 (K): -0.798 0.117 -0.410 -1.377 -1.486 ----- RESID 143 (V): -0.297 -0.158 -0.137 1.518 0.782 ----- RESID 144 (R): -0.136 -0.277 -0.056 2.750 1.103 ----- RESID 145 (E): -2.233 -0.025 -0.258 -0.385 0.570 ----- RESID 146 (L): -0.812 0.023 0.137 -0.646 0.636 ----- RESID 147 (V): -3.761 0.657 -0.059 -2.497 0.544 ----- RESID 148 (K): 2.926 0.164 -1.604 -0.973 -0.236 ----- RESID 149 (E): 3.770 -0.081 -1.305 -1.022 -0.505 ----- RESID 150 (G): -1.565 ----- 0.146 -0.444 ----- ----- RESID 151 (H): -0.613 ----- 0.234 -0.864 0.987 ----- RESID 155 (H): ----- -0.106 -2.228 -0.969 -3.188 ----- DATA CS_STAT_INFO N RMS: 3.792 ppm Count: 141 Average Difference: 0.261 +/- 3.796 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 147 Average Difference: -0.049 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 148 Average Difference: 0.059 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 148 Average Difference: 0.143 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 135 Average Difference: -0.031 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 119.185 -4.244 RESID 5 (T): HA 4.198 4.198 4.647 -0.449 RESID 5 (T): C 174.003 174.003 172.820 1.183 RESID 5 (T): CA 61.656 61.656 61.349 0.307 RESID 5 (T): CB 69.504 69.504 68.199 1.305 RESID 6 (Y): N 122.062 122.062 122.936 -0.874 RESID 6 (Y): HA 4.728 4.728 4.850 -0.122 RESID 6 (Y): C 175.518 175.518 176.497 -0.979 RESID 6 (Y): CA 57.113 57.113 59.003 -1.890 RESID 6 (Y): CB 39.272 39.272 39.350 -0.078 RESID 7 (A): N 124.450 124.450 118.313 6.137 RESID 7 (A): HA 4.423 4.423 4.566 -0.143 RESID 7 (A): C 176.982 176.982 175.812 1.170 RESID 7 (A): CA 52.262 52.262 51.952 0.310 RESID 7 (A): CB 19.732 19.732 20.888 -1.156 RESID 8 (Q): HA 4.696 4.696 4.052 0.644 RESID 8 (Q): C 175.508 175.508 173.956 1.552 RESID 8 (Q): CA 54.588 54.588 56.372 -1.784 RESID 8 (Q): CB 29.593 29.593 26.750 2.843 RESID 9 (L): N 122.487 122.487 117.125 5.362 RESID 9 (L): HA 4.474 4.474 4.942 -0.468 RESID 9 (L): C 174.640 174.640 174.190 0.450 RESID 9 (L): CA 53.028 53.028 51.795 1.233 RESID 9 (L): CB 42.414 42.414 42.029 0.385 RESID 10 (P): HA 4.472 4.472 4.245 0.227 RESID 10 (P): C 174.783 174.783 176.163 -1.380 RESID 10 (P): CA 62.210 62.210 63.326 -1.116 RESID 10 (P): CB 32.821 32.821 32.128 0.693 RESID 11 (A): N 124.416 124.416 126.099 -1.683 RESID 11 (A): HA 4.224 4.224 4.404 -0.180 RESID 11 (A): C 174.909 174.909 177.275 -2.366 RESID 11 (A): CA 52.203 52.203 51.684 0.519 RESID 11 (A): CB 18.839 18.839 19.063 -0.224 RESID 12 (V): N 125.077 125.077 124.562 0.515 RESID 12 (V): HA 4.223 4.223 4.333 -0.110 RESID 12 (V): C 174.158 174.158 175.158 -1.000 RESID 12 (V): CA 60.890 60.890 60.914 -0.024 RESID 12 (V): CB 35.093 35.093 35.281 -0.188 RESID 13 (S): N 121.215 121.215 122.018 -0.803 RESID 13 (S): HA 5.237 5.237 4.676 0.561 RESID 13 (S): C 173.359 173.359 174.174 -0.815 RESID 13 (S): CA 57.182 57.182 58.324 -1.142 RESID 13 (S): CB 63.568 63.568 62.920 0.647 RESID 14 (L): N 125.354 125.354 127.540 -2.186 RESID 14 (L): HA 4.894 4.894 4.733 0.161 RESID 14 (L): C 175.011 175.011 175.485 -0.474 RESID 14 (L): CA 53.484 53.484 53.226 0.258 RESID 14 (L): CB 44.239 44.239 45.636 -1.397 RESID 15 (K): N 118.560 118.560 119.627 -1.067 RESID 15 (K): HA 5.383 5.383 5.125 0.258 RESID 15 (K): C 176.965 176.965 176.510 0.455 RESID 15 (K): CA 54.561 54.561 53.870 0.691 RESID 15 (K): CB 35.204 35.204 33.622 1.582 RESID 16 (N): N 116.960 116.960 123.678 -6.718 RESID 16 (N): HA 5.680 5.680 4.793 0.887 RESID 16 (N): C 179.104 179.104 177.421 1.683 RESID 16 (N): CA 50.405 50.405 52.564 -2.159 RESID 16 (N): CB 40.083 40.083 39.355 0.728 RESID 17 (I): N 111.601 111.601 112.619 -1.018 RESID 17 (I): HA 4.190 4.190 4.093 0.097 RESID 17 (I): C 176.273 176.273 176.294 -0.021 RESID 17 (I): CA 64.251 64.251 63.814 0.437 RESID 17 (I): CB 38.499 38.499 37.664 0.835 RESID 18 (E): N 118.992 118.992 120.139 -1.147 RESID 18 (E): HA 4.503 4.503 4.269 0.234 RESID 18 (E): C 176.758 176.758 177.154 -0.396 RESID 18 (E): CA 55.977 55.977 56.204 -0.227 RESID 18 (E): CB 29.435 29.435 29.457 -0.022 RESID 19 (G): N 107.086 107.086 107.694 -0.608 RESID 19 (G): C 174.212 174.212 173.600 0.612 RESID 19 (G): CA 45.220 45.220 45.234 -0.014 RESID 20 (K): N 122.194 122.194 120.778 1.416 RESID 20 (K): HA 4.441 4.441 4.562 -0.121 RESID 20 (K): C 176.018 176.018 175.785 0.233 RESID 20 (K): CA 54.990 54.990 54.582 0.408 RESID 20 (K): CB 33.152 33.152 34.444 -1.292 RESID 21 (T): N 119.472 119.472 121.675 -2.203 RESID 21 (T): HA 4.480 4.480 4.586 -0.106 RESID 21 (T): C 173.994 173.994 174.039 -0.045 RESID 21 (T): CA 63.904 63.904 63.384 0.520 RESID 21 (T): CB 69.032 69.032 68.930 0.102 RESID 22 (V): N 129.625 129.625 124.736 4.889 RESID 22 (V): HA 4.157 4.157 4.567 -0.410 RESID 22 (V): C 173.673 173.673 174.089 -0.416 RESID 22 (V): CA 61.070 61.070 59.701 1.369 RESID 22 (V): CB 35.139 35.139 34.260 0.879 RESID 23 (Q): N 123.684 123.684 125.628 -1.944 RESID 23 (Q): HA 5.055 5.055 4.988 0.067 RESID 23 (Q): C 179.045 179.045 177.682 1.363 RESID 23 (Q): CA 53.588 53.588 54.764 -1.176 RESID 23 (Q): CB 29.296 29.296 30.244 -0.948 RESID 24 (T): N 117.201 117.201 119.036 -1.835 RESID 24 (T): HA 3.470 3.470 3.963 -0.493 RESID 24 (T): C 174.482 174.482 176.425 -1.943 RESID 24 (T): CA 65.770 65.770 66.296 -0.527 RESID 24 (T): CB 68.375 68.375 68.707 -0.332 RESID 25 (N): N 113.441 113.441 118.900 -5.459 RESID 25 (N): HA 4.501 4.501 4.505 -0.004 RESID 25 (N): C 174.968 174.968 175.839 -0.871 RESID 25 (N): CA 54.142 54.142 54.631 -0.489 RESID 25 (N): CB 35.940 35.940 38.359 -2.419 RESID 26 (K): N 118.724 118.724 115.925 2.799 RESID 26 (K): HA 4.321 4.321 4.373 -0.052 RESID 26 (K): C 176.470 176.470 176.071 0.399 RESID 26 (K): CA 54.116 54.116 55.175 -1.059 RESID 26 (K): CB 31.801 31.801 32.479 -0.678 RESID 27 (L): N 122.384 122.384 123.732 -1.348 RESID 27 (L): HA 4.315 4.315 4.575 -0.260 RESID 27 (L): C 175.735 175.735 175.161 0.574 RESID 27 (L): CA 55.190 55.190 54.122 1.068 RESID 27 (L): CB 42.438 42.438 43.845 -1.407 RESID 28 (E): N 118.714 118.714 125.200 -6.486 RESID 28 (E): HA 4.654 4.654 4.743 -0.089 RESID 28 (E): C 175.004 175.004 175.033 -0.029 RESID 28 (E): CA 55.033 55.033 54.836 0.197 RESID 28 (E): CB 32.471 32.471 31.877 0.594 RESID 29 (N): N 118.958 118.958 119.759 -0.801 RESID 29 (N): HA 5.039 5.039 4.591 0.448 RESID 29 (N): C 175.106 175.106 175.074 0.032 RESID 29 (N): CA 52.172 52.172 55.603 -3.431 RESID 29 (N): CB 39.065 39.065 39.870 -0.805 RESID 30 (A): N 122.943 122.943 118.420 4.523 RESID 30 (A): HA 4.118 4.118 4.495 -0.377 RESID 30 (A): C 177.089 177.089 176.046 1.043 RESID 30 (A): CA 53.000 53.000 52.266 0.734 RESID 30 (A): CB 17.193 17.193 19.216 -2.023 RESID 31 (G): N 104.221 104.221 106.040 -1.819 RESID 31 (G): C 174.353 174.353 173.940 0.413 RESID 31 (G): CA 45.678 45.678 45.247 0.431 RESID 32 (K): N 121.270 121.270 121.238 0.032 RESID 32 (K): HA 4.887 4.887 4.828 0.059 RESID 32 (K): C 174.197 174.197 174.800 -0.603 RESID 32 (K): CA 53.231 53.231 52.375 0.856 RESID 32 (K): CB 30.987 30.987 32.860 -1.873 RESID 33 (P): HA 4.676 4.676 4.380 0.296 RESID 33 (P): C 174.627 174.627 176.215 -1.588 RESID 33 (P): CA 63.060 63.060 63.088 -0.028 RESID 33 (P): CB 32.887 32.887 32.395 0.492 RESID 34 (M): N 116.539 116.539 113.775 2.764 RESID 34 (M): HA 5.257 5.257 5.568 -0.311 RESID 34 (M): C 174.180 174.180 174.521 -0.341 RESID 34 (M): CA 54.260 54.260 54.746 -0.486 RESID 34 (M): CB 38.346 38.346 37.888 0.458 RESID 35 (I): N 121.194 121.194 119.242 1.952 RESID 35 (I): HA 4.940 4.940 5.242 -0.302 RESID 35 (I): C 174.248 174.248 174.819 -0.571 RESID 35 (I): CA 59.828 59.828 59.990 -0.163 RESID 35 (I): CB 41.280 41.280 41.653 -0.373 RESID 36 (I): N 127.373 127.373 128.812 -1.439 RESID 36 (I): HA 5.200 5.200 4.789 0.411 RESID 36 (I): C 175.165 175.165 175.601 -0.436 RESID 36 (I): CA 59.667 59.667 60.540 -0.873 RESID 36 (I): CB 40.323 40.323 38.885 1.438 RESID 37 (S): N 121.610 121.610 123.054 -1.444 RESID 37 (S): HA 5.641 5.641 5.514 0.127 RESID 37 (S): C 174.154 174.154 173.868 0.286 RESID 37 (S): CA 56.105 56.105 57.432 -1.327 RESID 37 (S): CB 65.770 65.770 64.911 0.859 RESID 38 (F): N 127.399 127.399 124.692 2.707 RESID 38 (F): HA 5.611 5.611 5.152 0.459 RESID 38 (F): C 176.193 176.193 175.659 0.534 RESID 38 (F): CA 57.822 57.822 57.822 0.000 RESID 38 (F): CB 41.772 41.772 40.010 1.762 RESID 39 (F): N 121.140 121.140 122.319 -1.179 RESID 39 (F): HA 5.665 5.665 5.086 0.579 RESID 39 (F): C 170.599 170.599 173.237 -2.638 RESID 39 (F): CA 55.882 55.882 55.582 0.300 RESID 39 (F): CB 44.802 44.802 41.181 3.621 RESID 40 (A): N 118.751 118.751 122.178 -3.427 RESID 40 (A): HA 4.700 4.700 4.599 0.101 RESID 40 (A): C 178.955 178.955 178.395 0.560 RESID 40 (A): CA 50.903 50.903 51.048 -0.145 RESID 40 (A): CB 23.212 23.212 21.079 2.133 RESID 41 (T): N 114.549 114.549 111.797 2.752 RESID 41 (T): HA 3.962 3.962 4.170 -0.208 RESID 41 (T): C 174.103 174.103 174.868 -0.765 RESID 41 (T): CA 65.436 65.436 64.575 0.861 RESID 41 (T): CB 69.548 69.548 69.019 0.529 RESID 42 (N): N 114.680 114.680 118.922 -4.242 RESID 42 (N): HA 4.836 4.836 4.927 -0.091 RESID 42 (N): C 174.368 174.368 173.868 0.500 RESID 42 (N): CA 51.669 51.669 53.310 -1.641 RESID 42 (N): CB 37.433 37.433 38.473 -1.040 RESID 43 (C): N 120.986 120.986 122.587 -1.601 RESID 43 (C): HA 4.911 4.911 4.664 0.247 RESID 43 (C): C 174.842 174.842 173.340 1.502 RESID 43 (C): CA 57.422 57.422 59.599 -2.177 RESID 43 (C): CB 27.235 27.235 29.563 -2.328 RESID 44 (K): N 128.940 128.940 122.305 6.635 RESID 44 (K): HA 4.157 4.157 4.631 -0.474 RESID 44 (K): C 176.206 176.206 175.587 0.619 RESID 44 (K): CA 62.084 62.084 56.973 5.111 RESID 44 (K): CB 29.683 29.683 31.938 -2.255 RESID 45 (P): HA 4.393 4.393 4.432 -0.039 RESID 45 (P): C 178.595 178.595 178.021 0.574 RESID 45 (P): CA 66.743 66.743 65.026 1.717 RESID 45 (P): CB 31.915 31.915 31.414 0.501 RESID 46 (C): N 110.156 110.156 115.600 -5.444 RESID 46 (C): HA 4.141 4.141 4.300 -0.159 RESID 46 (C): C 176.624 176.624 175.526 1.098 RESID 46 (C): CA 62.413 62.413 61.627 0.786 RESID 46 (C): CB 28.616 28.616 27.269 1.347 RESID 47 (L): N 119.607 119.607 122.453 -2.846 RESID 47 (L): HA 4.037 4.037 4.399 -0.362 RESID 47 (L): C 179.949 179.949 176.722 3.227 RESID 47 (L): CA 57.560 57.560 54.247 3.313 RESID 47 (L): CB 40.141 40.141 39.581 0.560 RESID 48 (R): N 120.141 120.141 122.747 -2.606 RESID 48 (R): HA 4.060 4.060 4.077 -0.017 RESID 48 (R): C 178.718 178.718 178.662 0.056 RESID 48 (R): CA 59.030 59.030 59.023 0.007 RESID 48 (R): CB 29.563 29.563 29.870 -0.307 RESID 49 (E): N 120.590 120.590 119.783 0.807 RESID 49 (E): HA 3.322 3.322 4.081 -0.759 RESID 49 (E): C 177.497 177.497 178.640 -1.143 RESID 49 (E): CA 59.449 59.449 59.242 0.207 RESID 49 (E): CB 26.739 26.739 28.602 -1.863 RESID 50 (L): N 116.601 116.601 121.877 -5.276 RESID 50 (L): HA 3.590 3.590 3.819 -0.229 RESID 50 (L): C 179.717 179.717 178.531 1.186 RESID 50 (L): CA 57.860 57.860 57.883 -0.023 RESID 50 (L): CB 41.009 41.009 41.388 -0.379 RESID 51 (K): N 122.801 122.801 119.576 3.225 RESID 51 (K): HA 4.392 4.392 3.884 0.508 RESID 51 (K): C 177.296 177.296 178.548 -1.252 RESID 51 (K): CA 58.552 58.552 59.803 -1.250 RESID 51 (K): CB 32.238 32.238 32.485 -0.247 RESID 52 (A): N 123.142 123.142 121.768 1.374 RESID 52 (A): HA 4.076 4.076 4.069 0.007 RESID 52 (A): C 181.819 181.819 179.884 1.935 RESID 52 (A): CA 55.114 55.114 55.001 0.113 RESID 52 (A): CB 17.495 17.495 18.287 -0.792 RESID 53 (I): N 115.928 115.928 118.297 -2.369 RESID 53 (I): HA 3.003 3.003 2.927 0.076 RESID 53 (I): C 176.831 176.831 177.534 -0.703 RESID 53 (I): CA 64.313 64.313 64.505 -0.192 RESID 53 (I): CB 38.145 38.145 37.216 0.929 RESID 54 (Q): N 122.246 122.246 118.350 3.896 RESID 54 (Q): HA 3.582 3.582 4.034 -0.452 RESID 54 (Q): C 178.015 178.015 179.221 -1.206 RESID 54 (Q): CA 59.441 59.441 59.010 0.431 RESID 54 (Q): CB 27.434 27.434 28.616 -1.182 RESID 55 (E): N 114.946 114.946 118.641 -3.695 RESID 55 (E): HA 4.064 4.064 4.173 -0.109 RESID 55 (E): C 177.541 177.541 178.354 -0.813 RESID 55 (E): CA 58.736 58.736 58.848 -0.112 RESID 55 (E): CB 29.914 29.914 30.040 -0.126 RESID 56 (V): N 107.956 107.956 111.230 -3.274 RESID 56 (V): HA 4.623 4.623 4.515 0.108 RESID 56 (V): C 175.949 175.949 175.772 0.177 RESID 56 (V): CA 60.472 60.472 60.296 0.176 RESID 56 (V): CB 33.482 33.482 31.623 1.859 RESID 57 (Y): N 124.202 124.202 123.487 0.715 RESID 57 (Y): HA 3.647 3.647 3.785 -0.138 RESID 57 (Y): C 176.660 176.660 176.575 0.085 RESID 57 (Y): CA 60.783 60.783 62.959 -2.176 RESID 57 (Y): CB 38.649 38.649 38.554 0.095 RESID 58 (A): N 119.802 119.802 120.347 -0.545 RESID 58 (A): HA 4.088 4.088 3.872 0.216 RESID 58 (A): C 180.596 180.596 178.957 1.639 RESID 58 (A): CA 55.189 55.189 54.907 0.282 RESID 58 (A): CB 17.417 17.417 18.259 -0.842 RESID 59 (D): N 118.866 118.866 119.136 -0.270 RESID 59 (D): HA 4.505 4.505 4.467 0.038 RESID 59 (D): C 179.159 179.159 178.332 0.827 RESID 59 (D): CA 57.203 57.203 57.334 -0.132 RESID 59 (D): CB 39.640 39.640 40.955 -1.315 RESID 60 (W): N 121.893 121.893 118.938 2.955 RESID 60 (W): HA 4.473 4.473 4.409 0.064 RESID 60 (W): C 181.140 181.140 178.771 2.369 RESID 60 (W): CA 59.403 59.403 58.566 0.837 RESID 60 (W): CB 29.213 29.213 28.769 0.444 RESID 61 (Q): N 121.783 121.783 116.063 5.720 RESID 61 (Q): HA 3.835 3.835 4.133 -0.298 RESID 61 (Q): C 179.025 179.025 177.138 1.887 RESID 61 (Q): CA 60.916 60.916 57.726 3.190 RESID 61 (Q): CB 29.891 29.891 27.844 2.047 RESID 62 (D): N 121.548 121.548 118.893 2.655 RESID 62 (D): HA 4.355 4.355 4.419 -0.064 RESID 62 (D): C 177.472 177.472 176.903 0.569 RESID 62 (D): CA 57.449 57.449 56.655 0.794 RESID 62 (D): CB 41.009 41.009 41.168 -0.159 RESID 63 (E): N 115.417 115.417 114.619 0.798 RESID 63 (E): HA 4.121 4.121 4.368 -0.247 RESID 63 (E): C 178.265 178.265 177.986 0.279 RESID 63 (E): CA 58.988 58.988 56.997 1.991 RESID 63 (E): CB 30.924 30.924 31.247 -0.323 RESID 64 (T): N 103.005 103.005 115.143 -12.138 RESID 64 (T): HA 4.579 4.579 4.078 0.501 RESID 64 (T): C 175.048 175.048 175.822 -0.774 RESID 64 (T): CA 62.248 62.248 64.884 -2.636 RESID 64 (T): CB 73.620 73.620 69.166 4.454 RESID 65 (G): N 110.471 110.471 109.837 0.634 RESID 65 (G): C 173.734 173.734 174.234 -0.500 RESID 65 (G): CA 45.675 45.675 45.534 0.141 RESID 66 (V): N 119.619 119.619 120.294 -0.675 RESID 66 (V): HA 4.160 4.160 4.486 -0.326 RESID 66 (V): C 170.844 170.844 175.093 -4.249 RESID 66 (V): CA 60.981 60.981 62.633 -1.652 RESID 66 (V): CB 31.653 31.653 32.044 -0.391 RESID 67 (R): N 120.403 120.403 126.404 -6.001 RESID 67 (R): HA 5.238 5.238 4.926 0.312 RESID 67 (R): C 173.220 173.220 175.125 -1.905 RESID 67 (R): CA 53.925 53.925 53.429 0.496 RESID 67 (R): CB 33.804 33.804 33.645 0.159 RESID 68 (L): N 126.577 126.577 120.411 6.166 RESID 68 (L): HA 5.459 5.459 5.002 0.457 RESID 68 (L): C 174.636 174.636 175.690 -1.054 RESID 68 (L): CA 54.601 54.601 53.511 1.090 RESID 68 (L): CB 45.216 45.216 44.130 1.086 RESID 69 (I): N 129.905 129.905 120.745 9.160 RESID 69 (I): HA 4.640 4.640 4.877 -0.237 RESID 69 (I): C 173.065 173.065 174.406 -1.341 RESID 69 (I): CA 60.414 60.414 59.778 0.636 RESID 69 (I): CB 40.067 40.067 40.188 -0.121 RESID 70 (A): N 133.029 133.029 131.528 1.501 RESID 70 (A): HA 5.036 5.036 4.786 0.250 RESID 70 (A): C 175.375 175.375 175.336 0.039 RESID 70 (A): CA 49.500 49.500 50.630 -1.130 RESID 70 (A): CB 19.405 19.405 20.339 -0.934 RESID 71 (V): N 123.813 123.813 126.091 -2.278 RESID 71 (V): HA 4.482 4.482 4.862 -0.380 RESID 71 (V): C 174.367 174.367 173.883 0.484 RESID 71 (V): CA 60.779 60.779 59.306 1.473 RESID 71 (V): CB 32.666 32.666 36.494 -3.828 RESID 72 (S): N 122.517 122.517 123.191 -0.674 RESID 72 (S): HA 3.865 3.865 4.541 -0.676 RESID 72 (S): C 176.426 176.426 176.147 0.279 RESID 72 (S): CA 56.172 56.172 56.675 -0.502 RESID 72 (S): CB 62.901 62.901 63.861 -0.960 RESID 73 (I): N 119.576 119.576 116.721 2.855 RESID 73 (I): HA 4.868 4.868 4.168 0.700 RESID 73 (I): C 176.271 176.271 175.583 0.688 RESID 73 (I): CA 60.100 60.100 62.675 -2.575 RESID 73 (I): CB 37.197 37.197 37.847 -0.650 RESID 74 (D): N 123.410 123.410 120.731 2.679 RESID 74 (D): HA 4.199 4.199 4.607 -0.408 RESID 74 (D): C 174.491 174.491 176.349 -1.858 RESID 74 (D): CA 55.760 55.760 54.700 1.060 RESID 74 (D): CB 41.437 41.437 42.282 -0.846 RESID 75 (E): N 120.980 120.980 118.510 2.470 RESID 75 (E): HA 4.682 4.682 4.565 0.117 RESID 75 (E): C 177.980 177.980 178.112 -0.132 RESID 75 (E): CA 55.019 55.019 55.819 -0.800 RESID 75 (E): CB 32.472 32.472 31.623 0.849 RESID 76 (G): N 109.958 109.958 107.864 2.094 RESID 76 (G): C 177.210 177.210 175.097 2.113 RESID 76 (G): CA 46.652 46.652 47.120 -0.468 RESID 77 (Q): N 125.703 125.703 119.574 6.129 RESID 77 (Q): HA 4.196 4.196 4.124 0.072 RESID 77 (Q): C 178.298 178.298 178.393 -0.095 RESID 77 (Q): CA 57.869 57.869 59.017 -1.148 RESID 77 (Q): CB 28.126 28.126 28.508 -0.382 RESID 78 (N): N 117.664 117.664 117.946 -0.282 RESID 78 (N): HA 4.453 4.453 4.511 -0.058 RESID 78 (N): C 177.115 177.115 177.436 -0.321 RESID 78 (N): CA 55.350 55.350 55.338 0.012 RESID 78 (N): CB 37.864 37.864 37.782 0.082 RESID 79 (A): N 121.741 121.741 122.095 -0.354 RESID 79 (A): HA 3.891 3.891 4.137 -0.246 RESID 79 (A): C 179.621 179.621 178.892 0.729 RESID 79 (A): CA 54.769 54.769 53.850 0.919 RESID 79 (A): CB 18.206 18.206 17.991 0.215 RESID 80 (Q): N 114.342 114.342 118.224 -3.882 RESID 80 (Q): HA 4.210 4.210 4.127 0.083 RESID 80 (Q): C 176.696 176.696 177.274 -0.578 RESID 80 (Q): CA 57.253 57.253 57.587 -0.334 RESID 80 (Q): CB 28.322 28.322 28.169 0.153 RESID 81 (K): N 116.226 116.226 118.341 -2.115 RESID 81 (K): HA 4.180 4.180 4.364 -0.184 RESID 81 (K): C 177.722 177.722 178.058 -0.336 RESID 81 (K): CA 56.848 56.848 57.533 -0.685 RESID 81 (K): CB 33.048 33.048 33.163 -0.116 RESID 82 (V): N 120.163 120.163 120.729 -0.566 RESID 82 (V): HA 3.397 3.397 3.794 -0.397 RESID 82 (V): C 176.247 176.247 177.750 -1.503 RESID 82 (V): CA 67.258 67.258 67.187 0.071 RESID 82 (V): CB 31.085 31.085 31.845 -0.760 RESID 83 (K): N 120.728 120.728 119.188 1.540 RESID 83 (K): HA 4.158 4.158 4.341 -0.183 RESID 83 (K): C 174.594 174.594 175.904 -1.310 RESID 83 (K): CA 61.809 61.809 60.839 0.970 RESID 83 (K): CB 30.317 30.317 30.178 0.139 RESID 84 (P): HA 4.350 4.350 4.275 0.075 RESID 84 (P): C 179.998 179.998 178.545 1.453 RESID 84 (P): CA 65.813 65.813 65.551 0.262 RESID 84 (P): CB 30.283 30.283 31.431 -1.148 RESID 85 (L): N 120.765 120.765 119.070 1.695 RESID 85 (L): HA 3.918 3.918 3.776 0.142 RESID 85 (L): C 177.888 177.888 178.387 -0.499 RESID 85 (L): CA 58.005 58.005 57.417 0.588 RESID 85 (L): CB 42.101 42.101 41.018 1.083 RESID 86 (A): N 123.670 123.670 122.000 1.670 RESID 86 (A): HA 2.743 2.743 3.567 -0.824 RESID 86 (A): C 179.728 179.728 179.439 0.289 RESID 86 (A): CA 54.774 54.774 55.403 -0.629 RESID 86 (A): CB 19.072 19.072 17.846 1.226 RESID 87 (D): N 117.639 117.639 118.043 -0.404 RESID 87 (D): HA 4.279 4.279 4.318 -0.039 RESID 87 (D): C 180.431 180.431 179.346 1.085 RESID 87 (D): CA 56.586 56.586 57.277 -0.691 RESID 87 (D): CB 39.823 39.823 40.645 -0.822 RESID 88 (G): N 108.238 108.238 108.223 0.015 RESID 88 (G): C 175.216 175.216 175.478 -0.262 RESID 88 (G): CA 46.250 46.250 46.462 -0.213 RESID 89 (N): N 115.573 115.573 117.841 -2.268 RESID 89 (N): HA 4.602 4.602 4.531 0.071 RESID 89 (N): C 175.372 175.372 174.814 0.558 RESID 89 (N): CA 53.360 53.360 52.736 0.625 RESID 89 (N): CB 39.822 39.822 38.844 0.978 RESID 90 (G): N 109.618 109.618 107.281 2.337 RESID 90 (G): C 175.095 175.095 174.788 0.307 RESID 90 (G): CA 46.265 46.265 45.319 0.946 RESID 91 (W): N 117.678 117.678 121.482 -3.804 RESID 91 (W): HA 4.209 4.209 4.015 0.194 RESID 91 (W): C 178.091 178.091 175.848 2.243 RESID 91 (W): CA 55.748 55.748 53.520 2.228 RESID 91 (W): CB 30.235 30.235 27.748 2.487 RESID 92 (E): N 120.230 120.230 126.650 -6.420 RESID 92 (E): HA 4.563 4.563 4.087 0.476 RESID 92 (E): C 176.086 176.086 174.789 1.297 RESID 92 (E): CA 54.856 54.856 55.326 -0.470 RESID 92 (E): CB 29.863 29.863 28.899 0.964 RESID 93 (Y): N 118.809 118.809 115.856 2.953 RESID 93 (Y): HA 4.594 4.594 4.702 -0.108 RESID 93 (Y): C 175.068 175.068 174.740 0.328 RESID 93 (Y): CA 53.914 53.914 55.579 -1.665 RESID 93 (Y): CB 38.532 38.532 39.002 -0.470 RESID 94 (E): N 124.019 124.019 120.998 3.021 RESID 94 (E): HA 4.679 4.679 4.535 0.144 RESID 94 (E): C 175.143 175.143 175.548 -0.405 RESID 94 (E): CA 56.550 56.550 56.522 0.028 RESID 94 (E): CB 30.023 30.023 30.479 -0.456 RESID 95 (V): N 128.400 128.400 123.397 5.003 RESID 95 (V): HA 5.525 5.525 4.705 0.820 RESID 95 (V): C 175.119 175.119 174.866 0.253 RESID 95 (V): CA 60.741 60.741 61.440 -0.698 RESID 95 (V): CB 32.775 32.775 33.951 -1.176 RESID 96 (L): N 123.598 123.598 126.363 -2.765 RESID 96 (L): HA 4.937 4.937 5.120 -0.183 RESID 96 (L): C 175.463 175.463 175.054 0.409 RESID 96 (L): CA 52.474 52.474 53.282 -0.808 RESID 96 (L): CB 44.256 44.256 46.696 -2.440 RESID 97 (L): N 121.684 121.684 122.695 -1.011 RESID 97 (L): HA 4.648 4.648 5.019 -0.371 RESID 97 (L): C 175.441 175.441 174.589 0.852 RESID 97 (L): CA 53.821 53.821 52.996 0.825 RESID 97 (L): CB 41.005 41.005 45.664 -4.659 RESID 98 (D): N 129.551 129.551 126.944 2.607 RESID 98 (D): HA 5.379 5.379 4.735 0.644 RESID 98 (D): C 179.146 179.146 175.603 3.543 RESID 98 (D): CA 52.501 52.501 53.644 -1.143 RESID 98 (D): CB 41.467 41.467 42.299 -0.832 RESID 99 (S): N 113.854 113.854 120.599 -6.745 RESID 99 (S): HA 4.478 4.478 4.485 -0.007 RESID 99 (S): C 174.906 174.906 176.440 -1.534 RESID 99 (S): CA 60.337 60.337 60.593 -0.256 RESID 99 (S): CB 63.159 63.159 63.522 -0.363 RESID 100 (N): N 117.706 117.706 117.854 -0.148 RESID 100 (N): HA 5.128 5.128 4.616 0.512 RESID 100 (N): C 176.301 176.301 176.239 0.062 RESID 100 (N): CA 52.293 52.293 54.508 -2.215 RESID 100 (N): CB 40.019 40.019 39.275 0.744 RESID 101 (G): N 109.370 109.370 106.751 2.619 RESID 101 (G): C 173.961 173.961 174.139 -0.178 RESID 101 (G): CA 46.247 46.247 45.924 0.323 RESID 102 (D): N 120.408 120.408 120.879 -0.471 RESID 102 (D): HA 4.358 4.358 4.892 -0.534 RESID 102 (D): C 179.226 179.226 176.788 2.438 RESID 102 (D): CA 57.949 57.949 53.905 4.044 RESID 102 (D): CB 41.956 41.956 41.297 0.659 RESID 103 (F): N 128.310 128.310 122.439 5.871 RESID 103 (F): HA 4.740 4.740 4.143 0.597 RESID 103 (F): C 177.159 177.159 176.567 0.592 RESID 103 (F): CA 58.179 58.179 61.668 -3.489 RESID 103 (F): CB 38.377 38.377 39.508 -1.131 RESID 104 (K): N 124.680 124.680 118.746 5.934 RESID 104 (K): HA 3.236 3.236 3.818 -0.582 RESID 104 (K): C 178.501 178.501 178.380 0.121 RESID 104 (K): CA 59.627 59.627 59.803 -0.176 RESID 104 (K): CB 31.783 31.783 31.655 0.128 RESID 105 (R): N 117.225 117.225 119.937 -2.712 RESID 105 (R): HA 4.161 4.161 4.038 0.123 RESID 105 (R): C 180.709 180.709 177.942 2.767 RESID 105 (R): CA 59.540 59.540 58.622 0.918 RESID 105 (R): CB 30.477 30.477 29.930 0.547 RESID 106 (A): N 123.074 123.074 122.058 1.016 RESID 106 (A): HA 4.147 4.147 3.991 0.156 RESID 106 (A): C 178.968 178.968 179.159 -0.191 RESID 106 (A): CA 54.594 54.594 54.548 0.046 RESID 106 (A): CB 18.287 18.287 18.828 -0.541 RESID 107 (M): N 113.426 113.426 113.510 -0.084 RESID 107 (M): HA 4.282 4.282 4.264 0.018 RESID 107 (M): C 174.904 174.904 175.847 -0.943 RESID 107 (M): CA 53.563 53.563 53.903 -0.340 RESID 107 (M): CB 31.370 31.370 31.674 -0.304 RESID 108 (N): N 117.106 117.106 118.099 -0.993 RESID 108 (N): HA 4.214 4.214 4.330 -0.116 RESID 108 (N): C 174.393 174.393 173.993 0.400 RESID 108 (N): CA 53.938 53.938 53.742 0.196 RESID 108 (N): CB 37.254 37.254 37.645 -0.391 RESID 109 (V): N 119.651 119.651 122.647 -2.996 RESID 109 (V): HA 3.726 3.726 4.060 -0.334 RESID 109 (V): C 175.377 175.377 175.456 -0.079 RESID 109 (V): CA 62.727 62.727 62.308 0.419 RESID 109 (V): CB 31.792 31.792 31.420 0.372 RESID 110 (S): N 122.808 122.808 124.446 -1.638 RESID 110 (S): HA 4.316 4.316 4.250 0.066 RESID 110 (S): C 173.382 173.382 173.868 -0.486 RESID 110 (S): CA 57.741 57.741 60.491 -2.750 RESID 110 (S): CB 63.635 63.635 63.624 0.011 RESID 111 (L): N 123.879 123.879 118.862 5.017 RESID 111 (L): HA 4.345 4.345 4.563 -0.218 RESID 111 (L): C 175.207 175.207 174.705 0.502 RESID 111 (L): CA 55.023 55.023 53.686 1.337 RESID 111 (L): CB 43.342 43.342 45.007 -1.665 RESID 112 (I): N 112.832 112.832 120.098 -7.266 RESID 112 (I): HA 4.614 4.614 4.635 -0.021 RESID 112 (I): C 173.913 173.913 174.888 -0.975 RESID 112 (I): CA 57.945 57.945 58.621 -0.676 RESID 112 (I): CB 39.832 39.832 37.656 2.176 RESID 113 (P): HA 4.619 4.619 4.876 -0.257 RESID 113 (P): C 174.724 174.724 175.654 -0.930 RESID 113 (P): CA 62.974 62.974 62.179 0.795 RESID 113 (P): CB 35.464 35.464 32.638 2.826 RESID 114 (A): N 126.123 126.123 122.254 3.869 RESID 114 (A): HA 5.169 5.169 5.008 0.161 RESID 114 (A): C 175.133 175.133 176.335 -1.202 RESID 114 (A): CA 51.816 51.816 50.735 1.081 RESID 114 (A): CB 22.527 22.527 22.125 0.402 RESID 115 (V): N 121.347 121.347 123.236 -1.889 RESID 115 (V): HA 5.587 5.587 4.604 0.983 RESID 115 (V): C 173.506 173.506 174.382 -0.876 RESID 115 (V): CA 60.027 60.027 61.677 -1.650 RESID 115 (V): CB 35.572 35.572 33.854 1.718 RESID 116 (F): N 122.258 122.258 126.962 -4.704 RESID 116 (F): HA 5.625 5.625 5.352 0.273 RESID 116 (F): C 175.842 175.842 174.931 0.911 RESID 116 (F): CA 55.997 55.997 56.692 -0.695 RESID 116 (F): CB 43.024 43.024 42.147 0.877 RESID 117 (I): N 119.538 119.538 124.003 -4.465 RESID 117 (I): HA 5.131 5.131 4.689 0.442 RESID 117 (I): C 174.029 174.029 174.909 -0.880 RESID 117 (I): CA 60.766 60.766 60.797 -0.031 RESID 117 (I): CB 40.483 40.483 40.119 0.364 RESID 118 (V): N 128.664 128.664 127.101 1.563 RESID 118 (V): HA 5.015 5.015 4.708 0.307 RESID 118 (V): C 175.865 175.865 175.278 0.587 RESID 118 (V): CA 59.452 59.452 60.384 -0.932 RESID 118 (V): CB 34.291 34.291 33.258 1.034 RESID 119 (D): N 125.150 125.150 128.054 -2.904 RESID 119 (D): HA 4.425 4.425 4.641 -0.216 RESID 119 (D): C 177.927 177.927 177.976 -0.049 RESID 119 (D): CA 52.485 52.485 54.029 -1.544 RESID 119 (D): CB 41.767 41.767 43.554 -1.787 RESID 120 (G): N 105.476 105.476 109.136 -3.660 RESID 120 (G): C 173.647 173.647 175.294 -1.647 RESID 120 (G): CA 46.183 46.183 47.181 -0.998 RESID 121 (N): N 116.298 116.298 118.711 -2.413 RESID 121 (N): HA 4.928 4.928 4.483 0.445 RESID 121 (N): C 175.582 175.582 176.287 -0.705 RESID 121 (N): CA 52.432 52.432 53.695 -1.263 RESID 121 (N): CB 39.681 39.681 38.978 0.703 RESID 122 (G): N 108.324 108.324 107.764 0.560 RESID 122 (G): C 173.243 173.243 173.768 -0.525 RESID 122 (G): CA 45.825 45.825 45.444 0.381 RESID 123 (K): N 120.318 120.318 118.749 1.569 RESID 123 (K): HA 4.581 4.581 4.860 -0.279 RESID 123 (K): C 176.490 176.490 175.790 0.700 RESID 123 (K): CA 54.680 54.680 53.914 0.766 RESID 123 (K): CB 33.007 33.007 35.449 -2.442 RESID 124 (I): N 124.145 124.145 123.825 0.320 RESID 124 (I): HA 4.430 4.430 4.170 0.260 RESID 124 (I): C 177.303 177.303 176.465 0.838 RESID 124 (I): CA 62.482 62.482 63.515 -1.033 RESID 124 (I): CB 37.657 37.657 37.952 -0.295 RESID 125 (V): N 118.987 118.987 128.276 -9.289 RESID 125 (V): HA 4.653 4.653 4.275 0.378 RESID 125 (V): C 175.155 175.155 174.405 0.750 RESID 125 (V): CA 60.521 60.521 61.783 -1.262 RESID 125 (V): CB 32.977 32.977 34.436 -1.459 RESID 126 (Y): N 122.050 122.050 119.910 2.140 RESID 126 (Y): HA 4.816 4.816 4.703 0.113 RESID 126 (Y): C 172.978 172.978 172.635 0.343 RESID 126 (Y): CA 57.932 57.932 57.458 0.474 RESID 126 (Y): CB 42.882 42.882 41.506 1.376 RESID 127 (N): N 124.458 124.458 125.138 -0.680 RESID 127 (N): HA 5.155 5.155 4.814 0.341 RESID 127 (N): C 172.175 172.175 172.922 -0.747 RESID 127 (N): CA 51.828 51.828 51.541 0.287 RESID 127 (N): CB 42.736 42.736 40.760 1.976 RESID 128 (H): N 119.649 119.649 123.192 -3.543 RESID 128 (H): HA 4.472 4.472 4.635 -0.163 RESID 128 (H): C 173.291 173.291 173.481 -0.190 RESID 128 (H): CA 55.948 55.948 55.329 0.619 RESID 128 (H): CB 32.510 32.510 32.400 0.110 RESID 129 (T): N 123.076 123.076 118.163 4.913 RESID 129 (T): HA 5.040 5.040 4.474 0.566 RESID 129 (T): C 174.065 174.065 174.710 -0.645 RESID 129 (T): CA 60.620 60.620 60.542 0.077 RESID 129 (T): CB 70.615 70.615 70.708 -0.093 RESID 130 (G): N 109.396 109.396 115.182 -5.786 RESID 130 (G): C 172.612 172.612 173.510 -0.898 RESID 130 (G): CA 43.483 43.483 44.995 -1.512 RESID 131 (Y): N 118.589 118.589 119.752 -1.163 RESID 131 (Y): HA 4.931 4.931 4.544 0.387 RESID 131 (Y): C 173.857 173.857 174.129 -0.272 RESID 131 (Y): CA 58.772 58.772 57.235 1.537 RESID 131 (Y): CB 41.992 41.992 39.481 2.511 RESID 132 (T): N 123.208 123.208 111.769 11.439 RESID 132 (T): HA 4.103 4.103 4.036 0.067 RESID 132 (T): C 171.416 171.416 173.414 -1.998 RESID 132 (T): CA 59.561 59.561 61.883 -2.322 RESID 132 (T): CB 70.663 70.663 70.673 -0.010 RESID 133 (E): N 123.118 123.118 120.365 2.753 RESID 133 (E): HA 3.809 3.809 4.821 -1.012 RESID 133 (E): C 177.347 177.347 176.143 1.204 RESID 133 (E): CA 58.737 58.737 55.661 3.076 RESID 133 (E): CB 29.157 29.157 32.610 -3.453 RESID 134 (G): N 114.665 114.665 110.272 4.393 RESID 134 (G): C 177.490 177.490 174.676 2.814 RESID 134 (G): CA 45.465 45.465 45.286 0.179 RESID 135 (G): N 110.541 110.541 107.062 3.479 RESID 135 (G): C 176.161 176.161 174.766 1.395 RESID 135 (G): CA 46.742 46.742 44.971 1.771 RESID 136 (E): N 123.528 123.528 121.213 2.315 RESID 136 (E): HA 4.413 4.413 3.991 0.422 RESID 136 (E): C 176.984 176.984 178.314 -1.330 RESID 136 (E): CA 58.956 58.956 59.307 -0.351 RESID 136 (E): CB 27.378 27.378 28.779 -1.401 RESID 137 (A): N 124.957 124.957 121.507 3.450 RESID 137 (A): HA 4.289 4.289 4.071 0.218 RESID 137 (A): C 180.111 180.111 179.741 0.370 RESID 137 (A): CA 54.647 54.647 54.906 -0.259 RESID 137 (A): CB 18.355 18.355 18.210 0.145 RESID 138 (E): N 115.858 115.858 118.877 -3.019 RESID 138 (E): HA 3.891 3.891 3.853 0.038 RESID 138 (E): C 178.320 178.320 178.799 -0.479 RESID 138 (E): CA 58.320 58.320 58.757 -0.437 RESID 138 (E): CB 29.997 29.997 29.205 0.792 RESID 139 (L): N 115.828 115.828 120.754 -4.926 RESID 139 (L): HA 3.639 3.639 3.780 -0.141 RESID 139 (L): C 177.861 177.861 178.874 -1.013 RESID 139 (L): CA 56.736 56.736 58.112 -1.376 RESID 139 (L): CB 41.191 41.191 41.599 -0.408 RESID 140 (I): N 115.259 115.259 118.894 -3.635 RESID 140 (I): HA 3.446 3.446 3.301 0.145 RESID 140 (I): C 176.085 176.085 177.591 -1.506 RESID 140 (I): CA 58.843 58.843 63.434 -4.591 RESID 140 (I): CB 36.427 36.427 37.132 -0.705 RESID 141 (K): N 123.581 123.581 120.253 3.328 RESID 141 (K): HA 3.828 3.828 3.748 0.080 RESID 141 (K): C 178.695 178.695 178.648 0.047 RESID 141 (K): CA 60.198 60.198 60.151 0.047 RESID 141 (K): CB 32.514 32.514 32.149 0.365 RESID 142 (K): N 117.930 117.930 118.663 -0.733 RESID 142 (K): HA 4.048 4.048 3.915 0.133 RESID 142 (K): C 178.607 178.607 178.963 -0.356 RESID 142 (K): CA 57.133 57.133 58.961 -1.828 RESID 142 (K): CB 30.271 30.271 32.132 -1.861 RESID 143 (V): N 118.802 118.802 119.824 -1.022 RESID 143 (V): HA 3.320 3.320 3.414 -0.094 RESID 143 (V): C 177.590 177.590 178.113 -0.523 RESID 143 (V): CA 67.448 67.448 66.430 1.018 RESID 143 (V): CB 31.302 31.302 31.107 0.195 RESID 144 (R): N 117.949 117.949 117.759 0.190 RESID 144 (R): HA 3.708 3.708 4.048 -0.340 RESID 144 (R): C 178.924 178.924 178.755 0.169 RESID 144 (R): CA 60.256 60.256 56.858 3.398 RESID 144 (R): CB 30.220 30.220 29.002 1.218 RESID 145 (E): N 118.177 118.177 119.889 -1.712 RESID 145 (E): HA 3.988 3.988 4.077 -0.089 RESID 145 (E): C 178.729 178.729 179.133 -0.404 RESID 145 (E): CA 58.947 58.947 58.882 0.065 RESID 145 (E): CB 29.598 29.598 28.806 0.792 RESID 146 (L): N 118.405 118.405 118.772 -0.367 RESID 146 (L): HA 4.201 4.201 3.922 0.279 RESID 146 (L): C 179.613 179.613 179.172 0.441 RESID 146 (L): CA 56.875 56.875 57.625 -0.750 RESID 146 (L): CB 42.336 42.336 41.490 0.846 RESID 147 (V): N 114.804 114.804 117.038 -2.234 RESID 147 (V): HA 4.144 4.144 3.643 0.501 RESID 147 (V): C 177.093 177.093 177.564 -0.471 RESID 147 (V): CA 63.374 63.374 64.977 -1.603 RESID 147 (V): CB 32.008 32.008 31.648 0.360 RESID 148 (K): N 121.535 121.535 118.495 3.040 RESID 148 (K): HA 4.152 4.152 4.060 0.092 RESID 148 (K): C 177.623 177.623 178.293 -0.670 RESID 148 (K): CA 57.966 57.966 58.829 -0.863 RESID 148 (K): CB 32.445 32.445 32.694 -0.249 RESID 149 (E): N 119.742 119.742 115.130 4.612 RESID 149 (E): HA 4.235 4.235 4.494 -0.259 RESID 149 (E): C 177.424 177.424 177.497 -0.073 RESID 149 (E): CA 57.211 57.211 55.997 1.214 RESID 149 (E): CB 29.753 29.753 31.231 -1.478 RESID 150 (G): N 108.215 108.215 110.190 -1.975 RESID 150 (G): C 174.247 174.247 174.788 -0.541 RESID 150 (G): CA 45.477 45.477 45.874 -0.397 RESID 151 (H): N 117.714 117.714 116.739 0.975 RESID 151 (H): C 174.561 174.561 174.663 -0.102 RESID 151 (H): CA 55.467 55.467 56.262 -0.795 RESID 151 (H): CB 28.982 28.982 30.168 -1.185 RESID 155 (H): HA 4.652 4.652 4.258 0.394 RESID 155 (H): C 173.557 173.557 174.679 -1.122 RESID 155 (H): CA 55.602 55.602 56.553 -0.951 RESID 155 (H): CB 29.486 29.486 30.181 -0.695 N HA C CA CB H RESID 6 (Y): -0.874 -0.122 -0.979 -1.890 -0.078 ----- RESID 7 (A): 6.137 -0.143 1.170 0.310 -1.156 ----- RESID 8 (Q): ----- 0.644 1.552 -1.784 2.843 ----- RESID 9 (L): 5.362 -0.468 0.450 1.233 0.385 ----- RESID 10 (P): ----- 0.227 -1.380 -1.116 0.693 ----- RESID 11 (A): -1.683 -0.180 -2.366 0.519 -0.224 ----- RESID 12 (V): 0.515 -0.110 -1.000 -0.024 -0.188 ----- RESID 13 (S): -0.803 0.561 -0.815 -1.142 0.647 ----- RESID 14 (L): -2.186 0.161 -0.474 0.258 -1.397 ----- RESID 15 (K): -1.067 0.258 0.455 0.691 1.582 ----- RESID 16 (N): -6.718 0.887 1.683 -2.159 0.728 ----- RESID 17 (I): -1.018 0.097 -0.021 0.437 0.835 ----- RESID 18 (E): -1.147 0.234 -0.396 -0.227 -0.022 ----- RESID 19 (G): -0.608 ----- 0.612 -0.014 ----- ----- RESID 20 (K): 1.416 -0.121 0.233 0.408 -1.292 ----- RESID 21 (T): -2.203 -0.106 -0.045 0.520 0.102 ----- RESID 22 (V): 4.889 -0.410 -0.416 1.369 0.879 ----- RESID 23 (Q): -1.944 0.067 1.363 -1.176 -0.948 ----- RESID 24 (T): -1.835 -0.493 -1.943 -0.527 -0.332 ----- RESID 25 (N): -5.459 -0.004 -0.871 -0.489 -2.419 ----- RESID 26 (K): 2.799 -0.052 0.399 -1.059 -0.678 ----- RESID 27 (L): -1.348 -0.260 0.574 1.068 -1.407 ----- RESID 28 (E): -6.486 -0.089 -0.029 0.197 0.594 ----- RESID 29 (N): -0.801 0.448 0.032 -3.431 -0.805 ----- RESID 30 (A): 4.523 -0.377 1.043 0.734 -2.023 ----- RESID 31 (G): -1.819 ----- 0.413 0.431 ----- ----- RESID 32 (K): 0.032 0.059 -0.603 0.856 -1.873 ----- RESID 33 (P): ----- 0.296 -1.588 -0.028 0.492 ----- RESID 34 (M): 2.764 -0.311 -0.341 -0.486 0.458 ----- RESID 35 (I): 1.952 -0.302 -0.571 -0.163 -0.373 ----- RESID 36 (I): -1.439 0.411 -0.436 -0.873 1.438 ----- RESID 37 (S): -1.444 0.127 0.286 -1.327 0.859 ----- RESID 38 (F): 2.707 0.459 0.534 0.000 1.762 ----- RESID 39 (F): -1.179 0.579 -2.638 0.300 3.621 ----- RESID 40 (A): -3.427 0.101 0.560 -0.145 2.133 ----- RESID 41 (T): 2.752 -0.208 -0.765 0.861 0.529 ----- RESID 42 (N): -4.242 -0.091 0.500 -1.641 -1.040 ----- RESID 43 (C): -1.601 0.247 1.502 -2.177 -2.328 ----- RESID 44 (K): 6.635 -0.474 0.619 5.111 -2.255 ----- RESID 45 (P): ----- -0.039 0.574 1.717 0.501 ----- RESID 46 (C): -5.444 -0.159 1.098 0.786 1.347 ----- RESID 47 (L): -2.846 -0.362 3.227 3.313 0.560 ----- RESID 48 (R): -2.606 -0.017 0.056 0.007 -0.307 ----- RESID 49 (E): 0.807 -0.759 -1.143 0.207 -1.863 ----- RESID 50 (L): -5.276 -0.229 1.186 -0.023 -0.379 ----- RESID 51 (K): 3.225 0.508 -1.252 -1.250 -0.247 ----- RESID 52 (A): 1.374 0.007 1.935 0.113 -0.792 ----- RESID 53 (I): -2.369 0.076 -0.703 -0.192 0.929 ----- RESID 54 (Q): 3.896 -0.452 -1.206 0.431 -1.182 ----- RESID 55 (E): -3.695 -0.109 -0.813 -0.112 -0.126 ----- RESID 56 (V): -3.274 0.108 0.177 0.176 1.859 ----- RESID 57 (Y): 0.715 -0.138 0.085 -2.176 0.095 ----- RESID 58 (A): -0.545 0.216 1.639 0.282 -0.842 ----- RESID 59 (D): -0.270 0.038 0.827 -0.132 -1.315 ----- RESID 60 (W): 2.955 0.064 2.369 0.837 0.444 ----- RESID 61 (Q): 5.720 -0.298 1.887 3.190 2.047 ----- RESID 62 (D): 2.655 -0.064 0.569 0.794 -0.159 ----- RESID 63 (E): 0.798 -0.247 0.279 1.991 -0.323 ----- RESID 64 (T): -12.138 0.501 -0.774 -2.636 4.454 ----- RESID 65 (G): 0.634 ----- -0.500 0.141 ----- ----- RESID 66 (V): -0.675 -0.326 -4.249 -1.652 -0.391 ----- RESID 67 (R): -6.001 0.312 -1.905 0.496 0.159 ----- RESID 68 (L): 6.166 0.457 -1.054 1.090 1.086 ----- RESID 69 (I): 9.160 -0.237 -1.341 0.636 -0.121 ----- RESID 70 (A): 1.501 0.250 0.039 -1.130 -0.934 ----- RESID 71 (V): -2.278 -0.380 0.484 1.473 -3.828 ----- RESID 72 (S): -0.674 -0.676 0.279 -0.502 -0.960 ----- RESID 73 (I): 2.855 0.700 0.688 -2.575 -0.650 ----- RESID 74 (D): 2.679 -0.408 -1.858 1.060 -0.846 ----- RESID 75 (E): 2.470 0.117 -0.132 -0.800 0.849 ----- RESID 76 (G): 2.094 ----- 2.113 -0.468 ----- ----- RESID 77 (Q): 6.129 0.072 -0.095 -1.148 -0.382 ----- RESID 78 (N): -0.282 -0.058 -0.321 0.012 0.082 ----- RESID 79 (A): -0.354 -0.246 0.729 0.919 0.215 ----- RESID 80 (Q): -3.882 0.083 -0.578 -0.334 0.153 ----- RESID 81 (K): -2.115 -0.184 -0.336 -0.685 -0.116 ----- RESID 82 (V): -0.566 -0.397 -1.503 0.071 -0.760 ----- RESID 83 (K): 1.540 -0.183 -1.310 0.970 0.139 ----- RESID 84 (P): ----- 0.075 1.453 0.262 -1.148 ----- RESID 85 (L): 1.695 0.142 -0.499 0.588 1.083 ----- RESID 86 (A): 1.670 -0.824 0.289 -0.629 1.226 ----- RESID 87 (D): -0.404 -0.039 1.085 -0.691 -0.822 ----- RESID 88 (G): 0.015 ----- -0.262 -0.213 ----- ----- RESID 89 (N): -2.268 0.071 0.558 0.625 0.978 ----- RESID 90 (G): 2.337 ----- 0.307 0.946 ----- ----- RESID 91 (W): -3.804 0.194 2.243 2.228 2.487 ----- RESID 92 (E): -6.420 0.476 1.297 -0.470 0.964 ----- RESID 93 (Y): 2.953 -0.108 0.328 -1.665 -0.470 ----- RESID 94 (E): 3.021 0.144 -0.405 0.028 -0.456 ----- RESID 95 (V): 5.003 0.820 0.253 -0.698 -1.176 ----- RESID 96 (L): -2.765 -0.183 0.409 -0.808 -2.440 ----- RESID 97 (L): -1.011 -0.371 0.852 0.825 -4.659 ----- RESID 98 (D): 2.607 0.644 3.543 -1.143 -0.832 ----- RESID 99 (S): -6.745 -0.007 -1.534 -0.256 -0.363 ----- RESID 100 (N): -0.148 0.512 0.062 -2.215 0.744 ----- RESID 101 (G): 2.619 ----- -0.178 0.323 ----- ----- RESID 102 (D): -0.471 -0.534 2.438 4.044 0.659 ----- RESID 103 (F): 5.871 0.597 0.592 -3.489 -1.131 ----- RESID 104 (K): 5.934 -0.582 0.121 -0.176 0.128 ----- RESID 105 (R): -2.712 0.123 2.767 0.918 0.547 ----- RESID 106 (A): 1.016 0.156 -0.191 0.046 -0.541 ----- RESID 107 (M): -0.084 0.018 -0.943 -0.340 -0.304 ----- RESID 108 (N): -0.993 -0.116 0.400 0.196 -0.391 ----- RESID 109 (V): -2.996 -0.334 -0.079 0.419 0.372 ----- RESID 110 (S): -1.638 0.066 -0.486 -2.750 0.011 ----- RESID 111 (L): 5.017 -0.218 0.502 1.337 -1.665 ----- RESID 112 (I): -7.266 -0.021 -0.975 -0.676 2.176 ----- RESID 113 (P): ----- -0.257 -0.930 0.795 2.826 ----- RESID 114 (A): 3.869 0.161 -1.202 1.081 0.402 ----- RESID 115 (V): -1.889 0.983 -0.876 -1.650 1.718 ----- RESID 116 (F): -4.704 0.273 0.911 -0.695 0.877 ----- RESID 117 (I): -4.465 0.442 -0.880 -0.031 0.364 ----- RESID 118 (V): 1.563 0.307 0.587 -0.932 1.034 ----- RESID 119 (D): -2.904 -0.216 -0.049 -1.544 -1.787 ----- RESID 120 (G): -3.660 ----- -1.647 -0.998 ----- ----- RESID 121 (N): -2.413 0.445 -0.705 -1.263 0.703 ----- RESID 122 (G): 0.560 ----- -0.525 0.381 ----- ----- RESID 123 (K): 1.569 -0.279 0.700 0.766 -2.442 ----- RESID 124 (I): 0.320 0.260 0.838 -1.033 -0.295 ----- RESID 125 (V): -9.289 0.378 0.750 -1.262 -1.459 ----- RESID 126 (Y): 2.140 0.113 0.343 0.474 1.376 ----- RESID 127 (N): -0.680 0.341 -0.747 0.287 1.976 ----- RESID 128 (H): -3.543 -0.163 -0.190 0.619 0.110 ----- RESID 129 (T): 4.913 0.566 -0.645 0.077 -0.093 ----- RESID 130 (G): -5.786 ----- -0.898 -1.512 ----- ----- RESID 131 (Y): -1.163 0.387 -0.272 1.537 2.511 ----- RESID 132 (T): 11.439 0.067 -1.998 -2.322 -0.010 ----- RESID 133 (E): 2.753 -1.012 1.204 3.076 -3.453 ----- RESID 134 (G): 4.393 ----- 2.814 0.179 ----- ----- RESID 135 (G): 3.479 ----- 1.395 1.771 ----- ----- RESID 136 (E): 2.315 0.422 -1.330 -0.351 -1.401 ----- RESID 137 (A): 3.450 0.218 0.370 -0.259 0.145 ----- RESID 138 (E): -3.019 0.038 -0.479 -0.437 0.792 ----- RESID 139 (L): -4.926 -0.141 -1.013 -1.376 -0.408 ----- RESID 140 (I): -3.635 0.145 -1.506 -4.591 -0.705 ----- RESID 141 (K): 3.328 0.080 0.047 0.047 0.365 ----- RESID 142 (K): -0.733 0.133 -0.356 -1.828 -1.861 ----- RESID 143 (V): -1.022 -0.094 -0.523 1.018 0.195 ----- RESID 144 (R): 0.190 -0.340 0.169 3.398 1.218 ----- RESID 145 (E): -1.712 -0.089 -0.404 0.065 0.792 ----- RESID 146 (L): -0.367 0.279 0.441 -0.750 0.846 ----- RESID 147 (V): -2.234 0.501 -0.471 -1.603 0.360 ----- RESID 148 (K): 3.040 0.092 -0.670 -0.863 -0.249 ----- RESID 149 (E): 4.612 -0.259 -0.073 1.214 -1.478 ----- RESID 150 (G): -1.975 ----- -0.541 -0.397 ----- ----- RESID 151 (H): 0.975 ----- -0.102 -0.795 -1.185 ----- RESID 155 (H): ----- 0.394 -1.122 -0.951 -0.695 ----- DATA CS_STAT_INFO N RMS: 3.645 ppm Count: 141 Average Difference: 0.115 +/- 3.656 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 147 Average Difference: -0.049 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 148 Average Difference: -0.007 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 148 Average Difference: 0.104 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 135 Average Difference: 0.033 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 118.590 -3.649 RESID 5 (T): HA 4.198 4.198 4.758 -0.559 RESID 5 (T): C 174.003 174.003 172.724 1.279 RESID 5 (T): CA 61.656 61.656 62.733 -1.077 RESID 5 (T): CB 69.504 69.504 68.733 0.771 RESID 6 (Y): N 122.062 122.062 127.196 -5.134 RESID 6 (Y): HA 4.728 4.728 5.359 -0.630 RESID 6 (Y): C 175.518 175.518 176.195 -0.677 RESID 6 (Y): CA 57.113 57.113 56.397 0.716 RESID 6 (Y): CB 39.272 39.272 39.473 -0.201 RESID 7 (A): N 124.450 124.450 120.450 4.000 RESID 7 (A): HA 4.423 4.423 4.005 0.418 RESID 7 (A): C 176.982 176.982 176.912 0.070 RESID 7 (A): CA 52.262 52.262 52.992 -0.730 RESID 7 (A): CB 19.732 19.732 17.538 2.194 RESID 8 (Q): HA 4.696 4.696 4.004 0.692 RESID 8 (Q): C 175.508 175.508 174.779 0.729 RESID 8 (Q): CA 54.588 54.588 56.460 -1.872 RESID 8 (Q): CB 29.593 29.593 27.259 2.334 RESID 9 (L): N 122.487 122.487 119.336 3.151 RESID 9 (L): HA 4.474 4.474 4.556 -0.082 RESID 9 (L): C 174.640 174.640 175.362 -0.722 RESID 9 (L): CA 53.028 53.028 53.075 -0.047 RESID 9 (L): CB 42.414 42.414 41.885 0.530 RESID 10 (P): HA 4.472 4.472 4.437 0.035 RESID 10 (P): C 174.783 174.783 175.705 -0.922 RESID 10 (P): CA 62.210 62.210 62.687 -0.477 RESID 10 (P): CB 32.821 32.821 32.428 0.393 RESID 11 (A): N 124.416 124.416 123.706 0.710 RESID 11 (A): HA 4.224 4.224 4.322 -0.098 RESID 11 (A): C 174.909 174.909 177.024 -2.115 RESID 11 (A): CA 52.203 52.203 52.105 0.098 RESID 11 (A): CB 18.839 18.839 17.842 0.997 RESID 12 (V): N 125.077 125.077 122.466 2.611 RESID 12 (V): HA 4.223 4.223 4.316 -0.093 RESID 12 (V): C 174.158 174.158 174.935 -0.777 RESID 12 (V): CA 60.890 60.890 61.356 -0.466 RESID 12 (V): CB 35.093 35.093 35.965 -0.873 RESID 13 (S): N 121.215 121.215 121.450 -0.235 RESID 13 (S): HA 5.237 5.237 4.548 0.689 RESID 13 (S): C 173.359 173.359 173.882 -0.523 RESID 13 (S): CA 57.182 57.182 57.961 -0.779 RESID 13 (S): CB 63.568 63.568 62.684 0.884 RESID 14 (L): N 125.354 125.354 127.239 -1.885 RESID 14 (L): HA 4.894 4.894 4.445 0.449 RESID 14 (L): C 175.011 175.011 175.146 -0.135 RESID 14 (L): CA 53.484 53.484 53.933 -0.449 RESID 14 (L): CB 44.239 44.239 45.355 -1.117 RESID 15 (K): N 118.560 118.560 119.259 -0.699 RESID 15 (K): HA 5.383 5.383 5.042 0.341 RESID 15 (K): C 176.965 176.965 175.717 1.248 RESID 15 (K): CA 54.561 54.561 53.956 0.605 RESID 15 (K): CB 35.204 35.204 34.461 0.743 RESID 16 (N): N 116.960 116.960 125.230 -8.270 RESID 16 (N): HA 5.680 5.680 4.943 0.737 RESID 16 (N): C 179.104 179.104 177.142 1.962 RESID 16 (N): CA 50.405 50.405 51.301 -0.896 RESID 16 (N): CB 40.083 40.083 39.596 0.487 RESID 17 (I): N 111.601 111.601 115.303 -3.702 RESID 17 (I): HA 4.190 4.190 3.840 0.350 RESID 17 (I): C 176.273 176.273 177.545 -1.272 RESID 17 (I): CA 64.251 64.251 64.834 -0.583 RESID 17 (I): CB 38.499 38.499 37.583 0.916 RESID 18 (E): N 118.992 118.992 121.406 -2.414 RESID 18 (E): HA 4.503 4.503 4.104 0.399 RESID 18 (E): C 176.758 176.758 177.327 -0.569 RESID 18 (E): CA 55.977 55.977 57.761 -1.784 RESID 18 (E): CB 29.435 29.435 29.351 0.084 RESID 19 (G): N 107.086 107.086 107.311 -0.225 RESID 19 (G): C 174.212 174.212 173.360 0.852 RESID 19 (G): CA 45.220 45.220 44.962 0.258 RESID 20 (K): N 122.194 122.194 120.553 1.641 RESID 20 (K): HA 4.441 4.441 4.642 -0.201 RESID 20 (K): C 176.018 176.018 175.569 0.449 RESID 20 (K): CA 54.990 54.990 54.371 0.619 RESID 20 (K): CB 33.152 33.152 34.464 -1.312 RESID 21 (T): N 119.472 119.472 120.974 -1.502 RESID 21 (T): HA 4.480 4.480 4.675 -0.195 RESID 21 (T): C 173.994 173.994 174.043 -0.049 RESID 21 (T): CA 63.904 63.904 63.301 0.603 RESID 21 (T): CB 69.032 69.032 68.389 0.643 RESID 22 (V): N 129.625 129.625 127.182 2.443 RESID 22 (V): HA 4.157 4.157 4.463 -0.306 RESID 22 (V): C 173.673 173.673 173.686 -0.013 RESID 22 (V): CA 61.070 61.070 59.525 1.545 RESID 22 (V): CB 35.139 35.139 36.017 -0.878 RESID 23 (Q): N 123.684 123.684 126.591 -2.907 RESID 23 (Q): HA 5.055 5.055 4.931 0.124 RESID 23 (Q): C 179.045 179.045 177.513 1.532 RESID 23 (Q): CA 53.588 53.588 55.283 -1.695 RESID 23 (Q): CB 29.296 29.296 29.961 -0.665 RESID 24 (T): N 117.201 117.201 117.547 -0.346 RESID 24 (T): HA 3.470 3.470 3.953 -0.483 RESID 24 (T): C 174.482 174.482 176.655 -2.173 RESID 24 (T): CA 65.770 65.770 66.060 -0.290 RESID 24 (T): CB 68.375 68.375 68.702 -0.327 RESID 25 (N): N 113.441 113.441 119.253 -5.812 RESID 25 (N): HA 4.501 4.501 4.637 -0.136 RESID 25 (N): C 174.968 174.968 175.434 -0.466 RESID 25 (N): CA 54.142 54.142 54.719 -0.577 RESID 25 (N): CB 35.940 35.940 38.380 -2.440 RESID 26 (K): N 118.724 118.724 115.857 2.867 RESID 26 (K): HA 4.321 4.321 4.439 -0.118 RESID 26 (K): C 176.470 176.470 175.963 0.507 RESID 26 (K): CA 54.116 54.116 55.402 -1.286 RESID 26 (K): CB 31.801 31.801 32.625 -0.824 RESID 27 (L): N 122.384 122.384 124.461 -2.077 RESID 27 (L): HA 4.315 4.315 4.523 -0.208 RESID 27 (L): C 175.735 175.735 174.942 0.793 RESID 27 (L): CA 55.190 55.190 54.347 0.843 RESID 27 (L): CB 42.438 42.438 43.614 -1.175 RESID 28 (E): N 118.714 118.714 125.724 -7.010 RESID 28 (E): HA 4.654 4.654 5.023 -0.369 RESID 28 (E): C 175.004 175.004 175.522 -0.518 RESID 28 (E): CA 55.033 55.033 54.415 0.618 RESID 28 (E): CB 32.471 32.471 31.733 0.738 RESID 29 (N): N 118.958 118.958 121.784 -2.826 RESID 29 (N): HA 5.039 5.039 4.532 0.507 RESID 29 (N): C 175.106 175.106 175.565 -0.459 RESID 29 (N): CA 52.172 52.172 55.314 -3.142 RESID 29 (N): CB 39.065 39.065 39.454 -0.389 RESID 30 (A): N 122.943 122.943 117.680 5.263 RESID 30 (A): HA 4.118 4.118 4.369 -0.251 RESID 30 (A): C 177.089 177.089 175.906 1.183 RESID 30 (A): CA 53.000 53.000 52.774 0.226 RESID 30 (A): CB 17.193 17.193 18.488 -1.296 RESID 31 (G): N 104.221 104.221 104.626 -0.405 RESID 31 (G): C 174.353 174.353 174.041 0.312 RESID 31 (G): CA 45.678 45.678 45.075 0.603 RESID 32 (K): N 121.270 121.270 121.666 -0.396 RESID 32 (K): HA 4.887 4.887 4.801 0.086 RESID 32 (K): C 174.197 174.197 174.516 -0.319 RESID 32 (K): CA 53.231 53.231 53.332 -0.101 RESID 32 (K): CB 30.987 30.987 32.429 -1.442 RESID 33 (P): HA 4.676 4.676 4.668 0.008 RESID 33 (P): C 174.627 174.627 176.175 -1.548 RESID 33 (P): CA 63.060 63.060 62.779 0.281 RESID 33 (P): CB 32.887 32.887 32.489 0.398 RESID 34 (M): N 116.539 116.539 114.430 2.109 RESID 34 (M): HA 5.257 5.257 5.577 -0.320 RESID 34 (M): C 174.180 174.180 174.658 -0.478 RESID 34 (M): CA 54.260 54.260 54.668 -0.408 RESID 34 (M): CB 38.346 38.346 37.896 0.450 RESID 35 (I): N 121.194 121.194 119.822 1.372 RESID 35 (I): HA 4.940 4.940 5.230 -0.290 RESID 35 (I): C 174.248 174.248 175.031 -0.783 RESID 35 (I): CA 59.828 59.828 59.872 -0.044 RESID 35 (I): CB 41.280 41.280 41.766 -0.486 RESID 36 (I): N 127.373 127.373 128.378 -1.005 RESID 36 (I): HA 5.200 5.200 4.835 0.365 RESID 36 (I): C 175.165 175.165 175.699 -0.534 RESID 36 (I): CA 59.667 59.667 60.612 -0.945 RESID 36 (I): CB 40.323 40.323 39.302 1.021 RESID 37 (S): N 121.610 121.610 122.945 -1.335 RESID 37 (S): HA 5.641 5.641 5.377 0.264 RESID 37 (S): C 174.154 174.154 173.878 0.276 RESID 37 (S): CA 56.105 56.105 57.405 -1.300 RESID 37 (S): CB 65.770 65.770 64.515 1.255 RESID 38 (F): N 127.399 127.399 126.202 1.197 RESID 38 (F): HA 5.611 5.611 5.532 0.079 RESID 38 (F): C 176.193 176.193 175.632 0.561 RESID 38 (F): CA 57.822 57.822 57.885 -0.063 RESID 38 (F): CB 41.772 41.772 40.137 1.635 RESID 39 (F): N 121.140 121.140 122.134 -0.994 RESID 39 (F): HA 5.665 5.665 5.050 0.615 RESID 39 (F): C 170.599 170.599 172.614 -2.015 RESID 39 (F): CA 55.882 55.882 55.879 0.003 RESID 39 (F): CB 44.802 44.802 41.833 2.969 RESID 40 (A): N 118.751 118.751 120.939 -2.188 RESID 40 (A): HA 4.700 4.700 4.879 -0.179 RESID 40 (A): C 178.955 178.955 177.701 1.254 RESID 40 (A): CA 50.903 50.903 49.793 1.110 RESID 40 (A): CB 23.212 23.212 21.427 1.786 RESID 41 (T): N 114.549 114.549 117.110 -2.561 RESID 41 (T): HA 3.962 3.962 4.227 -0.265 RESID 41 (T): C 174.103 174.103 174.829 -0.726 RESID 41 (T): CA 65.436 65.436 64.628 0.808 RESID 41 (T): CB 69.548 69.548 68.769 0.779 RESID 42 (N): N 114.680 114.680 117.211 -2.531 RESID 42 (N): HA 4.836 4.836 4.745 0.091 RESID 42 (N): C 174.368 174.368 174.842 -0.474 RESID 42 (N): CA 51.669 51.669 54.083 -2.414 RESID 42 (N): CB 37.433 37.433 39.341 -1.908 RESID 43 (C): N 120.986 120.986 117.525 3.461 RESID 43 (C): HA 4.911 4.911 4.476 0.435 RESID 43 (C): C 174.842 174.842 174.813 0.029 RESID 43 (C): CA 57.422 57.422 58.466 -1.044 RESID 43 (C): CB 27.235 27.235 29.255 -2.020 RESID 44 (K): N 128.940 128.940 121.926 7.014 RESID 44 (K): HA 4.157 4.157 4.733 -0.576 RESID 44 (K): C 176.206 176.206 176.253 -0.047 RESID 44 (K): CA 62.084 62.084 57.096 4.989 RESID 44 (K): CB 29.683 29.683 30.860 -1.177 RESID 45 (P): HA 4.393 4.393 4.516 -0.123 RESID 45 (P): C 178.595 178.595 177.085 1.510 RESID 45 (P): CA 66.743 66.743 64.895 1.848 RESID 45 (P): CB 31.915 31.915 31.107 0.808 RESID 46 (C): N 110.156 110.156 114.577 -4.421 RESID 46 (C): HA 4.141 4.141 4.404 -0.263 RESID 46 (C): C 176.624 176.624 176.189 0.435 RESID 46 (C): CA 62.413 62.413 59.873 2.540 RESID 46 (C): CB 28.616 28.616 27.317 1.299 RESID 47 (L): N 119.607 119.607 122.590 -2.983 RESID 47 (L): HA 4.037 4.037 4.383 -0.346 RESID 47 (L): C 179.949 179.949 176.747 3.202 RESID 47 (L): CA 57.560 57.560 54.242 3.318 RESID 47 (L): CB 40.141 40.141 39.327 0.814 RESID 48 (R): N 120.141 120.141 122.068 -1.927 RESID 48 (R): HA 4.060 4.060 3.995 0.065 RESID 48 (R): C 178.718 178.718 178.367 0.351 RESID 48 (R): CA 59.030 59.030 59.268 -0.238 RESID 48 (R): CB 29.563 29.563 29.602 -0.038 RESID 49 (E): N 120.590 120.590 120.136 0.454 RESID 49 (E): HA 3.322 3.322 4.014 -0.692 RESID 49 (E): C 177.497 177.497 178.406 -0.909 RESID 49 (E): CA 59.449 59.449 59.563 -0.114 RESID 49 (E): CB 26.739 26.739 28.917 -2.178 RESID 50 (L): N 116.601 116.601 121.034 -4.433 RESID 50 (L): HA 3.590 3.590 3.776 -0.186 RESID 50 (L): C 179.717 179.717 178.635 1.082 RESID 50 (L): CA 57.860 57.860 57.625 0.235 RESID 50 (L): CB 41.009 41.009 41.356 -0.347 RESID 51 (K): N 122.801 122.801 119.717 3.084 RESID 51 (K): HA 4.392 4.392 3.958 0.433 RESID 51 (K): C 177.296 177.296 178.764 -1.468 RESID 51 (K): CA 58.552 58.552 59.545 -0.993 RESID 51 (K): CB 32.238 32.238 32.477 -0.239 RESID 52 (A): N 123.142 123.142 121.740 1.402 RESID 52 (A): HA 4.076 4.076 4.262 -0.186 RESID 52 (A): C 181.819 181.819 179.900 1.919 RESID 52 (A): CA 55.114 55.114 54.738 0.376 RESID 52 (A): CB 17.495 17.495 18.516 -1.021 RESID 53 (I): N 115.928 115.928 118.526 -2.598 RESID 53 (I): HA 3.003 3.003 2.962 0.041 RESID 53 (I): C 176.831 176.831 177.604 -0.773 RESID 53 (I): CA 64.313 64.313 64.404 -0.091 RESID 53 (I): CB 38.145 38.145 37.192 0.953 RESID 54 (Q): N 122.246 122.246 119.484 2.762 RESID 54 (Q): HA 3.582 3.582 3.988 -0.406 RESID 54 (Q): C 178.015 178.015 179.028 -1.013 RESID 54 (Q): CA 59.441 59.441 58.950 0.491 RESID 54 (Q): CB 27.434 27.434 28.497 -1.063 RESID 55 (E): N 114.946 114.946 118.253 -3.307 RESID 55 (E): HA 4.064 4.064 4.186 -0.122 RESID 55 (E): C 177.541 177.541 178.144 -0.603 RESID 55 (E): CA 58.736 58.736 58.792 -0.056 RESID 55 (E): CB 29.914 29.914 30.243 -0.329 RESID 56 (V): N 107.956 107.956 112.894 -4.938 RESID 56 (V): HA 4.623 4.623 4.532 0.091 RESID 56 (V): C 175.949 175.949 175.566 0.383 RESID 56 (V): CA 60.472 60.472 60.536 -0.064 RESID 56 (V): CB 33.482 33.482 31.189 2.293 RESID 57 (Y): N 124.202 124.202 124.384 -0.182 RESID 57 (Y): HA 3.647 3.647 3.785 -0.138 RESID 57 (Y): C 176.660 176.660 176.313 0.347 RESID 57 (Y): CA 60.783 60.783 62.750 -1.967 RESID 57 (Y): CB 38.649 38.649 38.282 0.367 RESID 58 (A): N 119.802 119.802 120.074 -0.272 RESID 58 (A): HA 4.088 4.088 3.933 0.155 RESID 58 (A): C 180.596 180.596 178.696 1.900 RESID 58 (A): CA 55.189 55.189 54.980 0.209 RESID 58 (A): CB 17.417 17.417 18.434 -1.017 RESID 59 (D): N 118.866 118.866 119.045 -0.179 RESID 59 (D): HA 4.505 4.505 4.417 0.088 RESID 59 (D): C 179.159 179.159 178.526 0.633 RESID 59 (D): CA 57.203 57.203 58.352 -1.149 RESID 59 (D): CB 39.640 39.640 40.652 -1.012 RESID 60 (W): N 121.893 121.893 119.270 2.623 RESID 60 (W): HA 4.473 4.473 4.408 0.065 RESID 60 (W): C 181.140 181.140 178.598 2.542 RESID 60 (W): CA 59.403 59.403 58.391 1.012 RESID 60 (W): CB 29.213 29.213 28.769 0.444 RESID 61 (Q): N 121.783 121.783 116.909 4.874 RESID 61 (Q): HA 3.835 3.835 4.112 -0.277 RESID 61 (Q): C 179.025 179.025 178.368 0.657 RESID 61 (Q): CA 60.916 60.916 57.714 3.202 RESID 61 (Q): CB 29.891 29.891 28.125 1.766 RESID 62 (D): N 121.548 121.548 120.729 0.819 RESID 62 (D): HA 4.355 4.355 4.405 -0.050 RESID 62 (D): C 177.472 177.472 177.097 0.375 RESID 62 (D): CA 57.449 57.449 57.115 0.334 RESID 62 (D): CB 41.009 41.009 41.128 -0.119 RESID 63 (E): N 115.417 115.417 115.094 0.323 RESID 63 (E): HA 4.121 4.121 4.399 -0.278 RESID 63 (E): C 178.265 178.265 178.105 0.160 RESID 63 (E): CA 58.988 58.988 56.987 2.001 RESID 63 (E): CB 30.924 30.924 31.232 -0.308 RESID 64 (T): N 103.005 103.005 115.263 -12.258 RESID 64 (T): HA 4.579 4.579 4.114 0.465 RESID 64 (T): C 175.048 175.048 175.723 -0.675 RESID 64 (T): CA 62.248 62.248 64.436 -2.188 RESID 64 (T): CB 73.620 73.620 69.141 4.479 RESID 65 (G): N 110.471 110.471 109.775 0.696 RESID 65 (G): C 173.734 173.734 174.397 -0.663 RESID 65 (G): CA 45.675 45.675 45.432 0.242 RESID 66 (V): N 119.619 119.619 118.747 0.872 RESID 66 (V): HA 4.160 4.160 4.429 -0.269 RESID 66 (V): C 170.844 170.844 176.083 -5.239 RESID 66 (V): CA 60.981 60.981 62.770 -1.789 RESID 66 (V): CB 31.653 31.653 33.023 -1.370 RESID 67 (R): N 120.403 120.403 127.384 -6.981 RESID 67 (R): HA 5.238 5.238 5.121 0.117 RESID 67 (R): C 173.220 173.220 174.772 -1.552 RESID 67 (R): CA 53.925 53.925 53.520 0.404 RESID 67 (R): CB 33.804 33.804 33.833 -0.029 RESID 68 (L): N 126.577 126.577 120.450 6.127 RESID 68 (L): HA 5.459 5.459 5.227 0.232 RESID 68 (L): C 174.636 174.636 175.749 -1.113 RESID 68 (L): CA 54.601 54.601 53.445 1.156 RESID 68 (L): CB 45.216 45.216 44.386 0.830 RESID 69 (I): N 129.905 129.905 121.701 8.204 RESID 69 (I): HA 4.640 4.640 4.770 -0.130 RESID 69 (I): C 173.065 173.065 174.829 -1.764 RESID 69 (I): CA 60.414 60.414 59.926 0.488 RESID 69 (I): CB 40.067 40.067 38.923 1.144 RESID 70 (A): N 133.029 133.029 131.614 1.415 RESID 70 (A): HA 5.036 5.036 4.927 0.109 RESID 70 (A): C 175.375 175.375 175.441 -0.066 RESID 70 (A): CA 49.500 49.500 50.682 -1.182 RESID 70 (A): CB 19.405 19.405 19.845 -0.440 RESID 71 (V): N 123.813 123.813 124.969 -1.156 RESID 71 (V): HA 4.482 4.482 5.125 -0.643 RESID 71 (V): C 174.367 174.367 174.087 0.280 RESID 71 (V): CA 60.779 60.779 58.934 1.845 RESID 71 (V): CB 32.666 32.666 34.660 -1.994 RESID 72 (S): N 122.517 122.517 122.759 -0.242 RESID 72 (S): HA 3.865 3.865 4.884 -1.019 RESID 72 (S): C 176.426 176.426 176.206 0.220 RESID 72 (S): CA 56.172 56.172 55.621 0.551 RESID 72 (S): CB 62.901 62.901 64.417 -1.516 RESID 73 (I): N 119.576 119.576 120.960 -1.384 RESID 73 (I): HA 4.868 4.868 4.191 0.677 RESID 73 (I): C 176.271 176.271 175.367 0.904 RESID 73 (I): CA 60.100 60.100 62.184 -2.084 RESID 73 (I): CB 37.197 37.197 38.139 -0.942 RESID 74 (D): N 123.410 123.410 121.312 2.098 RESID 74 (D): HA 4.199 4.199 4.563 -0.364 RESID 74 (D): C 174.491 174.491 175.801 -1.310 RESID 74 (D): CA 55.760 55.760 55.272 0.488 RESID 74 (D): CB 41.437 41.437 41.680 -0.243 RESID 75 (E): N 120.980 120.980 120.505 0.475 RESID 75 (E): HA 4.682 4.682 4.633 0.049 RESID 75 (E): C 177.980 177.980 178.798 -0.818 RESID 75 (E): CA 55.019 55.019 56.342 -1.323 RESID 75 (E): CB 32.472 32.472 30.752 1.720 RESID 76 (G): N 109.958 109.958 109.089 0.869 RESID 76 (G): C 177.210 177.210 175.683 1.527 RESID 76 (G): CA 46.652 46.652 47.291 -0.639 RESID 77 (Q): N 125.703 125.703 120.663 5.040 RESID 77 (Q): HA 4.196 4.196 4.023 0.173 RESID 77 (Q): C 178.298 178.298 178.710 -0.412 RESID 77 (Q): CA 57.869 57.869 59.004 -1.135 RESID 77 (Q): CB 28.126 28.126 28.338 -0.212 RESID 78 (N): N 117.664 117.664 118.888 -1.224 RESID 78 (N): HA 4.453 4.453 4.512 -0.059 RESID 78 (N): C 177.115 177.115 177.448 -0.333 RESID 78 (N): CA 55.350 55.350 55.935 -0.586 RESID 78 (N): CB 37.864 37.864 38.064 -0.200 RESID 79 (A): N 121.741 121.741 121.631 0.110 RESID 79 (A): HA 3.891 3.891 4.175 -0.284 RESID 79 (A): C 179.621 179.621 178.790 0.831 RESID 79 (A): CA 54.769 54.769 53.514 1.255 RESID 79 (A): CB 18.206 18.206 17.977 0.229 RESID 80 (Q): N 114.342 114.342 118.424 -4.082 RESID 80 (Q): HA 4.210 4.210 4.062 0.148 RESID 80 (Q): C 176.696 176.696 177.335 -0.639 RESID 80 (Q): CA 57.253 57.253 58.090 -0.837 RESID 80 (Q): CB 28.322 28.322 28.455 -0.133 RESID 81 (K): N 116.226 116.226 118.051 -1.825 RESID 81 (K): HA 4.180 4.180 4.319 -0.139 RESID 81 (K): C 177.722 177.722 177.920 -0.198 RESID 81 (K): CA 56.848 56.848 57.736 -0.888 RESID 81 (K): CB 33.048 33.048 33.117 -0.069 RESID 82 (V): N 120.163 120.163 120.524 -0.361 RESID 82 (V): HA 3.397 3.397 3.807 -0.410 RESID 82 (V): C 176.247 176.247 177.882 -1.635 RESID 82 (V): CA 67.258 67.258 66.896 0.362 RESID 82 (V): CB 31.085 31.085 31.734 -0.649 RESID 83 (K): N 120.728 120.728 118.924 1.804 RESID 83 (K): HA 4.158 4.158 4.366 -0.208 RESID 83 (K): C 174.594 174.594 175.826 -1.232 RESID 83 (K): CA 61.809 61.809 61.443 0.366 RESID 83 (K): CB 30.317 30.317 30.530 -0.214 RESID 84 (P): HA 4.350 4.350 4.223 0.127 RESID 84 (P): C 179.998 179.998 178.387 1.611 RESID 84 (P): CA 65.813 65.813 65.620 0.193 RESID 84 (P): CB 30.283 30.283 31.183 -0.900 RESID 85 (L): N 120.765 120.765 119.029 1.736 RESID 85 (L): HA 3.918 3.918 3.807 0.111 RESID 85 (L): C 177.888 177.888 178.280 -0.392 RESID 85 (L): CA 58.005 58.005 57.542 0.463 RESID 85 (L): CB 42.101 42.101 40.934 1.167 RESID 86 (A): N 123.670 123.670 121.770 1.900 RESID 86 (A): HA 2.743 2.743 3.248 -0.505 RESID 86 (A): C 179.728 179.728 179.245 0.483 RESID 86 (A): CA 54.774 54.774 55.181 -0.408 RESID 86 (A): CB 19.072 19.072 17.886 1.186 RESID 87 (D): N 117.639 117.639 118.322 -0.683 RESID 87 (D): HA 4.279 4.279 4.278 0.001 RESID 87 (D): C 180.431 180.431 178.815 1.616 RESID 87 (D): CA 56.586 56.586 57.278 -0.692 RESID 87 (D): CB 39.823 39.823 40.824 -1.001 RESID 88 (G): N 108.238 108.238 107.492 0.746 RESID 88 (G): C 175.216 175.216 176.092 -0.876 RESID 88 (G): CA 46.250 46.250 46.501 -0.251 RESID 89 (N): N 115.573 115.573 119.417 -3.844 RESID 89 (N): HA 4.602 4.602 4.483 0.119 RESID 89 (N): C 175.372 175.372 175.963 -0.591 RESID 89 (N): CA 53.360 53.360 53.183 0.177 RESID 89 (N): CB 39.822 39.822 38.614 1.208 RESID 90 (G): N 109.618 109.618 106.527 3.091 RESID 90 (G): C 175.095 175.095 174.003 1.092 RESID 90 (G): CA 46.265 46.265 44.660 1.605 RESID 91 (W): N 117.678 117.678 121.716 -4.038 RESID 91 (W): HA 4.209 4.209 4.128 0.082 RESID 91 (W): C 178.091 178.091 175.278 2.813 RESID 91 (W): CA 55.748 55.748 54.255 1.493 RESID 91 (W): CB 30.235 30.235 28.744 1.492 RESID 92 (E): N 120.230 120.230 123.857 -3.627 RESID 92 (E): HA 4.563 4.563 4.105 0.458 RESID 92 (E): C 176.086 176.086 174.532 1.554 RESID 92 (E): CA 54.856 54.856 55.152 -0.296 RESID 92 (E): CB 29.863 29.863 29.575 0.288 RESID 93 (Y): N 118.809 118.809 113.414 5.395 RESID 93 (Y): HA 4.594 4.594 4.724 -0.130 RESID 93 (Y): C 175.068 175.068 174.927 0.141 RESID 93 (Y): CA 53.914 53.914 55.621 -1.707 RESID 93 (Y): CB 38.532 38.532 40.636 -2.104 RESID 94 (E): N 124.019 124.019 121.051 2.968 RESID 94 (E): HA 4.679 4.679 4.523 0.156 RESID 94 (E): C 175.143 175.143 174.838 0.305 RESID 94 (E): CA 56.550 56.550 55.913 0.637 RESID 94 (E): CB 30.023 30.023 30.914 -0.891 RESID 95 (V): N 128.400 128.400 123.123 5.277 RESID 95 (V): HA 5.525 5.525 5.029 0.496 RESID 95 (V): C 175.119 175.119 175.423 -0.304 RESID 95 (V): CA 60.741 60.741 60.936 -0.195 RESID 95 (V): CB 32.775 32.775 33.764 -0.989 RESID 96 (L): N 123.598 123.598 127.175 -3.577 RESID 96 (L): HA 4.937 4.937 4.858 0.079 RESID 96 (L): C 175.463 175.463 174.983 0.480 RESID 96 (L): CA 52.474 52.474 53.692 -1.218 RESID 96 (L): CB 44.256 44.256 46.060 -1.804 RESID 97 (L): N 121.684 121.684 122.650 -0.966 RESID 97 (L): HA 4.648 4.648 4.578 0.070 RESID 97 (L): C 175.441 175.441 174.770 0.671 RESID 97 (L): CA 53.821 53.821 53.967 -0.146 RESID 97 (L): CB 41.005 41.005 43.268 -2.263 RESID 98 (D): N 129.551 129.551 124.007 5.544 RESID 98 (D): HA 5.379 5.379 4.725 0.654 RESID 98 (D): C 179.146 179.146 175.834 3.312 RESID 98 (D): CA 52.501 52.501 53.393 -0.892 RESID 98 (D): CB 41.467 41.467 42.696 -1.229 RESID 99 (S): N 113.854 113.854 122.351 -8.497 RESID 99 (S): HA 4.478 4.478 4.636 -0.158 RESID 99 (S): C 174.906 174.906 174.738 0.168 RESID 99 (S): CA 60.337 60.337 58.725 1.612 RESID 99 (S): CB 63.159 63.159 63.308 -0.149 RESID 100 (N): N 117.706 117.706 118.260 -0.554 RESID 100 (N): HA 5.128 5.128 4.850 0.278 RESID 100 (N): C 176.301 176.301 176.295 0.006 RESID 100 (N): CA 52.293 52.293 54.352 -2.059 RESID 100 (N): CB 40.019 40.019 40.257 -0.238 RESID 101 (G): N 109.370 109.370 108.115 1.255 RESID 101 (G): C 173.961 173.961 175.109 -1.148 RESID 101 (G): CA 46.247 46.247 45.683 0.564 RESID 102 (D): N 120.408 120.408 122.806 -2.398 RESID 102 (D): HA 4.358 4.358 4.432 -0.074 RESID 102 (D): C 179.226 179.226 177.540 1.686 RESID 102 (D): CA 57.949 57.949 57.254 0.695 RESID 102 (D): CB 41.956 41.956 40.719 1.237 RESID 103 (F): N 128.310 128.310 121.308 7.002 RESID 103 (F): HA 4.740 4.740 4.103 0.637 RESID 103 (F): C 177.159 177.159 177.083 0.076 RESID 103 (F): CA 58.179 58.179 61.729 -3.550 RESID 103 (F): CB 38.377 38.377 39.109 -0.732 RESID 104 (K): N 124.680 124.680 118.909 5.771 RESID 104 (K): HA 3.236 3.236 3.852 -0.616 RESID 104 (K): C 178.501 178.501 179.029 -0.528 RESID 104 (K): CA 59.627 59.627 60.287 -0.660 RESID 104 (K): CB 31.783 31.783 32.108 -0.325 RESID 105 (R): N 117.225 117.225 119.002 -1.777 RESID 105 (R): HA 4.161 4.161 4.025 0.136 RESID 105 (R): C 180.709 180.709 178.704 2.005 RESID 105 (R): CA 59.540 59.540 58.711 0.829 RESID 105 (R): CB 30.477 30.477 30.110 0.367 RESID 106 (A): N 123.074 123.074 122.507 0.567 RESID 106 (A): HA 4.147 4.147 4.043 0.104 RESID 106 (A): C 178.968 178.968 179.130 -0.162 RESID 106 (A): CA 54.594 54.594 54.564 0.030 RESID 106 (A): CB 18.287 18.287 18.627 -0.339 RESID 107 (M): N 113.426 113.426 113.563 -0.137 RESID 107 (M): HA 4.282 4.282 4.266 0.016 RESID 107 (M): C 174.904 174.904 175.656 -0.752 RESID 107 (M): CA 53.563 53.563 53.590 -0.027 RESID 107 (M): CB 31.370 31.370 31.811 -0.441 RESID 108 (N): N 117.106 117.106 117.799 -0.693 RESID 108 (N): HA 4.214 4.214 4.367 -0.153 RESID 108 (N): C 174.393 174.393 174.723 -0.330 RESID 108 (N): CA 53.938 53.938 53.507 0.431 RESID 108 (N): CB 37.254 37.254 37.681 -0.427 RESID 109 (V): N 119.651 119.651 119.699 -0.048 RESID 109 (V): HA 3.726 3.726 3.881 -0.155 RESID 109 (V): C 175.377 175.377 175.182 0.195 RESID 109 (V): CA 62.727 62.727 62.810 -0.083 RESID 109 (V): CB 31.792 31.792 29.015 2.777 RESID 110 (S): N 122.808 122.808 121.378 1.430 RESID 110 (S): HA 4.316 4.316 4.328 -0.012 RESID 110 (S): C 173.382 173.382 174.061 -0.679 RESID 110 (S): CA 57.741 57.741 60.141 -2.400 RESID 110 (S): CB 63.635 63.635 63.705 -0.070 RESID 111 (L): N 123.879 123.879 120.356 3.523 RESID 111 (L): HA 4.345 4.345 4.473 -0.128 RESID 111 (L): C 175.207 175.207 174.352 0.855 RESID 111 (L): CA 55.023 55.023 54.304 0.719 RESID 111 (L): CB 43.342 43.342 44.956 -1.614 RESID 112 (I): N 112.832 112.832 119.784 -6.952 RESID 112 (I): HA 4.614 4.614 4.676 -0.062 RESID 112 (I): C 173.913 173.913 174.243 -0.330 RESID 112 (I): CA 57.945 57.945 57.452 0.493 RESID 112 (I): CB 39.832 39.832 38.480 1.352 RESID 113 (P): HA 4.619 4.619 4.893 -0.274 RESID 113 (P): C 174.724 174.724 175.758 -1.034 RESID 113 (P): CA 62.974 62.974 62.175 0.799 RESID 113 (P): CB 35.464 35.464 32.839 2.625 RESID 114 (A): N 126.123 126.123 124.397 1.726 RESID 114 (A): HA 5.169 5.169 4.997 0.172 RESID 114 (A): C 175.133 175.133 176.045 -0.912 RESID 114 (A): CA 51.816 51.816 50.564 1.252 RESID 114 (A): CB 22.527 22.527 21.959 0.568 RESID 115 (V): N 121.347 121.347 121.874 -0.527 RESID 115 (V): HA 5.587 5.587 5.230 0.357 RESID 115 (V): C 173.506 173.506 174.391 -0.885 RESID 115 (V): CA 60.027 60.027 60.587 -0.560 RESID 115 (V): CB 35.572 35.572 34.843 0.729 RESID 116 (F): N 122.258 122.258 125.680 -3.422 RESID 116 (F): HA 5.625 5.625 5.582 0.043 RESID 116 (F): C 175.842 175.842 175.257 0.585 RESID 116 (F): CA 55.997 55.997 56.127 -0.130 RESID 116 (F): CB 43.024 43.024 42.218 0.806 RESID 117 (I): N 119.538 119.538 124.088 -4.550 RESID 117 (I): HA 5.131 5.131 4.497 0.634 RESID 117 (I): C 174.029 174.029 174.828 -0.799 RESID 117 (I): CA 60.766 60.766 60.936 -0.170 RESID 117 (I): CB 40.483 40.483 40.015 0.468 RESID 118 (V): N 128.664 128.664 126.580 2.084 RESID 118 (V): HA 5.015 5.015 5.124 -0.109 RESID 118 (V): C 175.865 175.865 176.271 -0.406 RESID 118 (V): CA 59.452 59.452 60.009 -0.557 RESID 118 (V): CB 34.291 34.291 33.431 0.861 RESID 119 (D): N 125.150 125.150 127.192 -2.042 RESID 119 (D): HA 4.425 4.425 4.670 -0.245 RESID 119 (D): C 177.927 177.927 176.845 1.082 RESID 119 (D): CA 52.485 52.485 52.947 -0.462 RESID 119 (D): CB 41.767 41.767 42.279 -0.512 RESID 120 (G): N 105.476 105.476 105.508 -0.032 RESID 120 (G): C 173.647 173.647 175.968 -2.321 RESID 120 (G): CA 46.183 46.183 46.903 -0.720 RESID 121 (N): N 116.298 116.298 120.228 -3.930 RESID 121 (N): HA 4.928 4.928 4.529 0.399 RESID 121 (N): C 175.582 175.582 175.742 -0.160 RESID 121 (N): CA 52.432 52.432 53.634 -1.202 RESID 121 (N): CB 39.681 39.681 39.281 0.400 RESID 122 (G): N 108.324 108.324 107.596 0.728 RESID 122 (G): C 173.243 173.243 173.364 -0.121 RESID 122 (G): CA 45.825 45.825 45.461 0.364 RESID 123 (K): N 120.318 120.318 118.495 1.823 RESID 123 (K): HA 4.581 4.581 4.885 -0.304 RESID 123 (K): C 176.490 176.490 175.320 1.170 RESID 123 (K): CA 54.680 54.680 53.064 1.616 RESID 123 (K): CB 33.007 33.007 35.800 -2.793 RESID 124 (I): N 124.145 124.145 122.885 1.260 RESID 124 (I): HA 4.430 4.430 4.271 0.159 RESID 124 (I): C 177.303 177.303 176.694 0.609 RESID 124 (I): CA 62.482 62.482 62.776 -0.294 RESID 124 (I): CB 37.657 37.657 38.095 -0.438 RESID 125 (V): N 118.987 118.987 128.022 -9.035 RESID 125 (V): HA 4.653 4.653 4.303 0.350 RESID 125 (V): C 175.155 175.155 174.836 0.319 RESID 125 (V): CA 60.521 60.521 61.874 -1.353 RESID 125 (V): CB 32.977 32.977 34.409 -1.432 RESID 126 (Y): N 122.050 122.050 121.651 0.399 RESID 126 (Y): HA 4.816 4.816 4.724 0.092 RESID 126 (Y): C 172.978 172.978 173.414 -0.436 RESID 126 (Y): CA 57.932 57.932 57.050 0.882 RESID 126 (Y): CB 42.882 42.882 40.953 1.929 RESID 127 (N): N 124.458 124.458 127.731 -3.273 RESID 127 (N): HA 5.155 5.155 4.616 0.539 RESID 127 (N): C 172.175 172.175 172.943 -0.768 RESID 127 (N): CA 51.828 51.828 52.855 -1.028 RESID 127 (N): CB 42.736 42.736 40.248 2.488 RESID 128 (H): N 119.649 119.649 125.559 -5.910 RESID 128 (H): HA 4.472 4.472 4.615 -0.143 RESID 128 (H): C 173.291 173.291 173.459 -0.168 RESID 128 (H): CA 55.948 55.948 55.733 0.215 RESID 128 (H): CB 32.510 32.510 33.146 -0.636 RESID 129 (T): N 123.076 123.076 120.088 2.988 RESID 129 (T): HA 5.040 5.040 4.267 0.773 RESID 129 (T): C 174.065 174.065 174.422 -0.357 RESID 129 (T): CA 60.620 60.620 61.673 -1.053 RESID 129 (T): CB 70.615 70.615 68.553 2.062 RESID 130 (G): N 109.396 109.396 115.945 -6.549 RESID 130 (G): C 172.612 172.612 174.854 -2.242 RESID 130 (G): CA 43.483 43.483 45.030 -1.547 RESID 131 (Y): N 118.589 118.589 119.883 -1.294 RESID 131 (Y): HA 4.931 4.931 4.959 -0.028 RESID 131 (Y): C 173.857 173.857 176.252 -2.395 RESID 131 (Y): CA 58.772 58.772 57.778 0.994 RESID 131 (Y): CB 41.992 41.992 38.913 3.079 RESID 132 (T): N 123.208 123.208 112.961 10.247 RESID 132 (T): HA 4.103 4.103 3.756 0.347 RESID 132 (T): C 171.416 171.416 173.424 -2.008 RESID 132 (T): CA 59.561 59.561 62.911 -3.350 RESID 132 (T): CB 70.663 70.663 68.013 2.650 RESID 133 (E): N 123.118 123.118 121.652 1.466 RESID 133 (E): HA 3.809 3.809 4.075 -0.266 RESID 133 (E): C 177.347 177.347 176.854 0.493 RESID 133 (E): CA 58.737 58.737 57.427 1.310 RESID 133 (E): CB 29.157 29.157 29.236 -0.079 RESID 134 (G): N 114.665 114.665 110.562 4.103 RESID 134 (G): C 177.490 177.490 175.402 2.088 RESID 134 (G): CA 45.465 45.465 44.858 0.607 RESID 135 (G): N 110.541 110.541 108.133 2.408 RESID 135 (G): C 176.161 176.161 174.951 1.210 RESID 135 (G): CA 46.742 46.742 45.871 0.871 RESID 136 (E): N 123.528 123.528 121.122 2.406 RESID 136 (E): HA 4.413 4.413 3.824 0.589 RESID 136 (E): C 176.984 176.984 178.439 -1.455 RESID 136 (E): CA 58.956 58.956 59.375 -0.419 RESID 136 (E): CB 27.378 27.378 28.720 -1.342 RESID 137 (A): N 124.957 124.957 121.300 3.657 RESID 137 (A): HA 4.289 4.289 4.031 0.258 RESID 137 (A): C 180.111 180.111 179.725 0.386 RESID 137 (A): CA 54.647 54.647 54.928 -0.282 RESID 137 (A): CB 18.355 18.355 18.277 0.078 RESID 138 (E): N 115.858 115.858 118.668 -2.810 RESID 138 (E): HA 3.891 3.891 3.961 -0.070 RESID 138 (E): C 178.320 178.320 178.786 -0.466 RESID 138 (E): CA 58.320 58.320 58.542 -0.222 RESID 138 (E): CB 29.997 29.997 29.311 0.686 RESID 139 (L): N 115.828 115.828 120.671 -4.843 RESID 139 (L): HA 3.639 3.639 3.722 -0.083 RESID 139 (L): C 177.861 177.861 178.878 -1.017 RESID 139 (L): CA 56.736 56.736 58.124 -1.388 RESID 139 (L): CB 41.191 41.191 41.493 -0.302 RESID 140 (I): N 115.259 115.259 118.779 -3.520 RESID 140 (I): HA 3.446 3.446 3.086 0.360 RESID 140 (I): C 176.085 176.085 177.026 -0.941 RESID 140 (I): CA 58.843 58.843 63.089 -4.246 RESID 140 (I): CB 36.427 36.427 37.595 -1.168 RESID 141 (K): N 123.581 123.581 120.142 3.439 RESID 141 (K): HA 3.828 3.828 3.761 0.067 RESID 141 (K): C 178.695 178.695 178.860 -0.165 RESID 141 (K): CA 60.198 60.198 59.938 0.260 RESID 141 (K): CB 32.514 32.514 32.135 0.380 RESID 142 (K): N 117.930 117.930 118.518 -0.588 RESID 142 (K): HA 4.048 4.048 4.016 0.032 RESID 142 (K): C 178.607 178.607 178.930 -0.323 RESID 142 (K): CA 57.133 57.133 58.758 -1.625 RESID 142 (K): CB 30.271 30.271 32.356 -2.085 RESID 143 (V): N 118.802 118.802 120.458 -1.656 RESID 143 (V): HA 3.320 3.320 3.387 -0.067 RESID 143 (V): C 177.590 177.590 177.510 0.080 RESID 143 (V): CA 67.448 67.448 66.857 0.591 RESID 143 (V): CB 31.302 31.302 31.138 0.164 RESID 144 (R): N 117.949 117.949 117.857 0.092 RESID 144 (R): HA 3.708 3.708 3.927 -0.219 RESID 144 (R): C 178.924 178.924 179.016 -0.092 RESID 144 (R): CA 60.256 60.256 57.832 2.424 RESID 144 (R): CB 30.220 30.220 29.386 0.834 RESID 145 (E): N 118.177 118.177 119.929 -1.752 RESID 145 (E): HA 3.988 3.988 4.055 -0.067 RESID 145 (E): C 178.729 178.729 179.464 -0.735 RESID 145 (E): CA 58.947 58.947 58.840 0.107 RESID 145 (E): CB 29.598 29.598 29.295 0.303 RESID 146 (L): N 118.405 118.405 120.399 -1.994 RESID 146 (L): HA 4.201 4.201 4.038 0.163 RESID 146 (L): C 179.613 179.613 178.890 0.723 RESID 146 (L): CA 56.875 56.875 57.743 -0.868 RESID 146 (L): CB 42.336 42.336 41.495 0.841 RESID 147 (V): N 114.804 114.804 115.266 -0.462 RESID 147 (V): HA 4.144 4.144 3.696 0.448 RESID 147 (V): C 177.093 177.093 176.722 0.371 RESID 147 (V): CA 63.374 63.374 64.926 -1.552 RESID 147 (V): CB 32.008 32.008 30.575 1.433 RESID 148 (K): N 121.535 121.535 117.313 4.222 RESID 148 (K): HA 4.152 4.152 4.283 -0.131 RESID 148 (K): C 177.623 177.623 177.664 -0.041 RESID 148 (K): CA 57.966 57.966 56.378 1.588 RESID 148 (K): CB 32.445 32.445 32.051 0.394 RESID 149 (E): N 119.742 119.742 119.167 0.575 RESID 149 (E): HA 4.235 4.235 4.244 -0.009 RESID 149 (E): C 177.424 177.424 176.606 0.818 RESID 149 (E): CA 57.211 57.211 56.800 0.411 RESID 149 (E): CB 29.753 29.753 30.051 -0.298 RESID 150 (G): N 108.215 108.215 108.653 -0.438 RESID 150 (G): C 174.247 174.247 173.270 0.977 RESID 150 (G): CA 45.477 45.477 45.158 0.319 RESID 151 (H): N 117.714 117.714 123.588 -5.874 RESID 151 (H): C 174.561 174.561 174.349 0.212 RESID 151 (H): CA 55.467 55.467 54.982 0.485 RESID 151 (H): CB 28.982 28.982 28.995 -0.013 RESID 155 (H): HA 4.652 4.652 4.504 0.148 RESID 155 (H): C 173.557 173.557 174.880 -1.323 RESID 155 (H): CA 55.602 55.602 56.631 -1.029 RESID 155 (H): CB 29.486 29.486 30.347 -0.861 N HA C CA CB H RESID 6 (Y): -5.134 -0.630 -0.677 0.716 -0.201 ----- RESID 7 (A): 4.000 0.418 0.070 -0.730 2.194 ----- RESID 8 (Q): ----- 0.692 0.729 -1.872 2.334 ----- RESID 9 (L): 3.151 -0.082 -0.722 -0.047 0.530 ----- RESID 10 (P): ----- 0.035 -0.922 -0.477 0.393 ----- RESID 11 (A): 0.710 -0.098 -2.115 0.098 0.997 ----- RESID 12 (V): 2.611 -0.093 -0.777 -0.466 -0.873 ----- RESID 13 (S): -0.235 0.689 -0.523 -0.779 0.884 ----- RESID 14 (L): -1.885 0.449 -0.135 -0.449 -1.117 ----- RESID 15 (K): -0.699 0.341 1.248 0.605 0.743 ----- RESID 16 (N): -8.270 0.737 1.962 -0.896 0.487 ----- RESID 17 (I): -3.702 0.350 -1.272 -0.583 0.916 ----- RESID 18 (E): -2.414 0.399 -0.569 -1.784 0.084 ----- RESID 19 (G): -0.225 ----- 0.852 0.258 ----- ----- RESID 20 (K): 1.641 -0.201 0.449 0.619 -1.312 ----- RESID 21 (T): -1.502 -0.195 -0.049 0.603 0.643 ----- RESID 22 (V): 2.443 -0.306 -0.013 1.545 -0.878 ----- RESID 23 (Q): -2.907 0.124 1.532 -1.695 -0.665 ----- RESID 24 (T): -0.346 -0.483 -2.173 -0.290 -0.327 ----- RESID 25 (N): -5.812 -0.136 -0.466 -0.577 -2.440 ----- RESID 26 (K): 2.867 -0.118 0.507 -1.286 -0.824 ----- RESID 27 (L): -2.077 -0.208 0.793 0.843 -1.175 ----- RESID 28 (E): -7.010 -0.369 -0.518 0.618 0.738 ----- RESID 29 (N): -2.826 0.507 -0.459 -3.142 -0.389 ----- RESID 30 (A): 5.263 -0.251 1.183 0.226 -1.296 ----- RESID 31 (G): -0.405 ----- 0.312 0.603 ----- ----- RESID 32 (K): -0.396 0.086 -0.319 -0.101 -1.442 ----- RESID 33 (P): ----- 0.008 -1.548 0.281 0.398 ----- RESID 34 (M): 2.109 -0.320 -0.478 -0.408 0.450 ----- RESID 35 (I): 1.372 -0.290 -0.783 -0.044 -0.486 ----- RESID 36 (I): -1.005 0.365 -0.534 -0.945 1.021 ----- RESID 37 (S): -1.335 0.264 0.276 -1.300 1.255 ----- RESID 38 (F): 1.197 0.079 0.561 -0.063 1.635 ----- RESID 39 (F): -0.994 0.615 -2.015 0.003 2.969 ----- RESID 40 (A): -2.188 -0.179 1.254 1.110 1.786 ----- RESID 41 (T): -2.561 -0.265 -0.726 0.808 0.779 ----- RESID 42 (N): -2.531 0.091 -0.474 -2.414 -1.908 ----- RESID 43 (C): 3.461 0.435 0.029 -1.044 -2.020 ----- RESID 44 (K): 7.014 -0.576 -0.047 4.989 -1.177 ----- RESID 45 (P): ----- -0.123 1.510 1.848 0.808 ----- RESID 46 (C): -4.421 -0.263 0.435 2.540 1.299 ----- RESID 47 (L): -2.983 -0.346 3.202 3.318 0.814 ----- RESID 48 (R): -1.927 0.065 0.351 -0.238 -0.038 ----- RESID 49 (E): 0.454 -0.692 -0.909 -0.114 -2.178 ----- RESID 50 (L): -4.433 -0.186 1.082 0.235 -0.347 ----- RESID 51 (K): 3.084 0.433 -1.468 -0.993 -0.239 ----- RESID 52 (A): 1.402 -0.186 1.919 0.376 -1.021 ----- RESID 53 (I): -2.598 0.041 -0.773 -0.091 0.953 ----- RESID 54 (Q): 2.762 -0.406 -1.013 0.491 -1.063 ----- RESID 55 (E): -3.307 -0.122 -0.603 -0.056 -0.329 ----- RESID 56 (V): -4.938 0.091 0.383 -0.064 2.293 ----- RESID 57 (Y): -0.182 -0.138 0.347 -1.967 0.367 ----- RESID 58 (A): -0.272 0.155 1.900 0.209 -1.017 ----- RESID 59 (D): -0.179 0.088 0.633 -1.149 -1.012 ----- RESID 60 (W): 2.623 0.065 2.542 1.012 0.444 ----- RESID 61 (Q): 4.874 -0.277 0.657 3.202 1.766 ----- RESID 62 (D): 0.819 -0.050 0.375 0.334 -0.119 ----- RESID 63 (E): 0.323 -0.278 0.160 2.001 -0.308 ----- RESID 64 (T): -12.258 0.465 -0.675 -2.188 4.479 ----- RESID 65 (G): 0.696 ----- -0.663 0.242 ----- ----- RESID 66 (V): 0.872 -0.269 -5.239 -1.789 -1.370 ----- RESID 67 (R): -6.981 0.117 -1.552 0.404 -0.029 ----- RESID 68 (L): 6.127 0.232 -1.113 1.156 0.830 ----- RESID 69 (I): 8.204 -0.130 -1.764 0.488 1.144 ----- RESID 70 (A): 1.415 0.109 -0.066 -1.182 -0.440 ----- RESID 71 (V): -1.156 -0.643 0.280 1.845 -1.994 ----- RESID 72 (S): -0.242 -1.019 0.220 0.551 -1.516 ----- RESID 73 (I): -1.384 0.677 0.904 -2.084 -0.942 ----- RESID 74 (D): 2.098 -0.364 -1.310 0.488 -0.243 ----- RESID 75 (E): 0.475 0.049 -0.818 -1.323 1.720 ----- RESID 76 (G): 0.869 ----- 1.527 -0.639 ----- ----- RESID 77 (Q): 5.040 0.173 -0.412 -1.135 -0.212 ----- RESID 78 (N): -1.224 -0.059 -0.333 -0.586 -0.200 ----- RESID 79 (A): 0.110 -0.284 0.831 1.255 0.229 ----- RESID 80 (Q): -4.082 0.148 -0.639 -0.837 -0.133 ----- RESID 81 (K): -1.825 -0.139 -0.198 -0.888 -0.069 ----- RESID 82 (V): -0.361 -0.410 -1.635 0.362 -0.649 ----- RESID 83 (K): 1.804 -0.208 -1.232 0.366 -0.214 ----- RESID 84 (P): ----- 0.127 1.611 0.193 -0.900 ----- RESID 85 (L): 1.736 0.111 -0.392 0.463 1.167 ----- RESID 86 (A): 1.900 -0.505 0.483 -0.408 1.186 ----- RESID 87 (D): -0.683 0.001 1.616 -0.692 -1.001 ----- RESID 88 (G): 0.746 ----- -0.876 -0.251 ----- ----- RESID 89 (N): -3.844 0.119 -0.591 0.177 1.208 ----- RESID 90 (G): 3.091 ----- 1.092 1.605 ----- ----- RESID 91 (W): -4.038 0.082 2.813 1.493 1.492 ----- RESID 92 (E): -3.627 0.458 1.554 -0.296 0.288 ----- RESID 93 (Y): 5.395 -0.130 0.141 -1.707 -2.104 ----- RESID 94 (E): 2.968 0.156 0.305 0.637 -0.891 ----- RESID 95 (V): 5.277 0.496 -0.304 -0.195 -0.989 ----- RESID 96 (L): -3.577 0.079 0.480 -1.218 -1.804 ----- RESID 97 (L): -0.966 0.070 0.671 -0.146 -2.263 ----- RESID 98 (D): 5.544 0.654 3.312 -0.892 -1.229 ----- RESID 99 (S): -8.497 -0.158 0.168 1.612 -0.149 ----- RESID 100 (N): -0.554 0.278 0.006 -2.059 -0.238 ----- RESID 101 (G): 1.255 ----- -1.148 0.564 ----- ----- RESID 102 (D): -2.398 -0.074 1.686 0.695 1.237 ----- RESID 103 (F): 7.002 0.637 0.076 -3.550 -0.732 ----- RESID 104 (K): 5.771 -0.616 -0.528 -0.660 -0.325 ----- RESID 105 (R): -1.777 0.136 2.005 0.829 0.367 ----- RESID 106 (A): 0.567 0.104 -0.162 0.030 -0.339 ----- RESID 107 (M): -0.137 0.016 -0.752 -0.027 -0.441 ----- RESID 108 (N): -0.693 -0.153 -0.330 0.431 -0.427 ----- RESID 109 (V): -0.048 -0.155 0.195 -0.083 2.777 ----- RESID 110 (S): 1.430 -0.012 -0.679 -2.400 -0.070 ----- RESID 111 (L): 3.523 -0.128 0.855 0.719 -1.614 ----- RESID 112 (I): -6.952 -0.062 -0.330 0.493 1.352 ----- RESID 113 (P): ----- -0.274 -1.034 0.799 2.625 ----- RESID 114 (A): 1.726 0.172 -0.912 1.252 0.568 ----- RESID 115 (V): -0.527 0.357 -0.885 -0.560 0.729 ----- RESID 116 (F): -3.422 0.043 0.585 -0.130 0.806 ----- RESID 117 (I): -4.550 0.634 -0.799 -0.170 0.468 ----- RESID 118 (V): 2.084 -0.109 -0.406 -0.557 0.861 ----- RESID 119 (D): -2.042 -0.245 1.082 -0.462 -0.512 ----- RESID 120 (G): -0.032 ----- -2.321 -0.720 ----- ----- RESID 121 (N): -3.930 0.399 -0.160 -1.202 0.400 ----- RESID 122 (G): 0.728 ----- -0.121 0.364 ----- ----- RESID 123 (K): 1.823 -0.304 1.170 1.616 -2.793 ----- RESID 124 (I): 1.260 0.159 0.609 -0.294 -0.438 ----- RESID 125 (V): -9.035 0.350 0.319 -1.353 -1.432 ----- RESID 126 (Y): 0.399 0.092 -0.436 0.882 1.929 ----- RESID 127 (N): -3.273 0.539 -0.768 -1.028 2.488 ----- RESID 128 (H): -5.910 -0.143 -0.168 0.215 -0.636 ----- RESID 129 (T): 2.988 0.773 -0.357 -1.053 2.062 ----- RESID 130 (G): -6.549 ----- -2.242 -1.547 ----- ----- RESID 131 (Y): -1.294 -0.028 -2.395 0.994 3.079 ----- RESID 132 (T): 10.247 0.347 -2.008 -3.350 2.650 ----- RESID 133 (E): 1.466 -0.266 0.493 1.310 -0.079 ----- RESID 134 (G): 4.103 ----- 2.088 0.607 ----- ----- RESID 135 (G): 2.408 ----- 1.210 0.871 ----- ----- RESID 136 (E): 2.406 0.589 -1.455 -0.419 -1.342 ----- RESID 137 (A): 3.657 0.258 0.386 -0.282 0.078 ----- RESID 138 (E): -2.810 -0.070 -0.466 -0.222 0.686 ----- RESID 139 (L): -4.843 -0.083 -1.017 -1.388 -0.302 ----- RESID 140 (I): -3.520 0.360 -0.941 -4.246 -1.168 ----- RESID 141 (K): 3.439 0.067 -0.165 0.260 0.380 ----- RESID 142 (K): -0.588 0.032 -0.323 -1.625 -2.085 ----- RESID 143 (V): -1.656 -0.067 0.080 0.591 0.164 ----- RESID 144 (R): 0.092 -0.219 -0.092 2.424 0.834 ----- RESID 145 (E): -1.752 -0.067 -0.735 0.107 0.303 ----- RESID 146 (L): -1.994 0.163 0.723 -0.868 0.841 ----- RESID 147 (V): -0.462 0.448 0.371 -1.552 1.433 ----- RESID 148 (K): 4.222 -0.131 -0.041 1.588 0.394 ----- RESID 149 (E): 0.575 -0.009 0.818 0.411 -0.298 ----- RESID 150 (G): -0.438 ----- 0.977 0.319 ----- ----- RESID 151 (H): -5.874 ----- 0.212 0.485 -0.013 ----- RESID 155 (H): ----- 0.148 -1.323 -1.029 -0.861 ----- DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 141 Average Difference: 0.322 +/- 3.602 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 147 Average Difference: -0.050 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 148 Average Difference: 0.040 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 148 Average Difference: 0.113 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 135 Average Difference: -0.091 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 113.206 1.735 RESID 5 (T): HA 4.198 4.198 4.022 0.176 RESID 5 (T): C 174.003 174.003 173.711 0.292 RESID 5 (T): CA 61.656 61.656 63.135 -1.479 RESID 5 (T): CB 69.504 69.504 67.921 1.583 RESID 6 (Y): N 122.062 122.062 122.992 -0.930 RESID 6 (Y): HA 4.728 4.728 4.906 -0.178 RESID 6 (Y): C 175.518 175.518 176.545 -1.027 RESID 6 (Y): CA 57.113 57.113 58.576 -1.463 RESID 6 (Y): CB 39.272 39.272 40.091 -0.819 RESID 7 (A): N 124.450 124.450 117.079 7.371 RESID 7 (A): HA 4.423 4.423 4.528 -0.105 RESID 7 (A): C 176.982 176.982 176.247 0.735 RESID 7 (A): CA 52.262 52.262 52.229 0.033 RESID 7 (A): CB 19.732 19.732 19.889 -0.157 RESID 8 (Q): HA 4.696 4.696 3.920 0.776 RESID 8 (Q): C 175.508 175.508 174.401 1.107 RESID 8 (Q): CA 54.588 54.588 56.875 -2.287 RESID 8 (Q): CB 29.593 29.593 27.158 2.435 RESID 9 (L): N 122.487 122.487 119.101 3.386 RESID 9 (L): HA 4.474 4.474 4.613 -0.139 RESID 9 (L): C 174.640 174.640 175.155 -0.515 RESID 9 (L): CA 53.028 53.028 52.732 0.296 RESID 9 (L): CB 42.414 42.414 41.891 0.523 RESID 10 (P): HA 4.472 4.472 4.370 0.102 RESID 10 (P): C 174.783 174.783 175.771 -0.988 RESID 10 (P): CA 62.210 62.210 63.029 -0.819 RESID 10 (P): CB 32.821 32.821 32.402 0.419 RESID 11 (A): N 124.416 124.416 125.566 -1.150 RESID 11 (A): HA 4.224 4.224 4.282 -0.058 RESID 11 (A): C 174.909 174.909 176.682 -1.773 RESID 11 (A): CA 52.203 52.203 52.195 0.008 RESID 11 (A): CB 18.839 18.839 18.233 0.606 RESID 12 (V): N 125.077 125.077 124.086 0.991 RESID 12 (V): HA 4.223 4.223 4.434 -0.211 RESID 12 (V): C 174.158 174.158 175.179 -1.021 RESID 12 (V): CA 60.890 60.890 61.123 -0.233 RESID 12 (V): CB 35.093 35.093 35.755 -0.662 RESID 13 (S): N 121.215 121.215 122.203 -0.988 RESID 13 (S): HA 5.237 5.237 4.504 0.733 RESID 13 (S): C 173.359 173.359 174.459 -1.100 RESID 13 (S): CA 57.182 57.182 58.058 -0.876 RESID 13 (S): CB 63.568 63.568 62.675 0.893 RESID 14 (L): N 125.354 125.354 125.198 0.156 RESID 14 (L): HA 4.894 4.894 4.595 0.299 RESID 14 (L): C 175.011 175.011 176.067 -1.056 RESID 14 (L): CA 53.484 53.484 53.721 -0.237 RESID 14 (L): CB 44.239 44.239 44.077 0.162 RESID 15 (K): N 118.560 118.560 118.897 -0.337 RESID 15 (K): HA 5.383 5.383 4.877 0.506 RESID 15 (K): C 176.965 176.965 175.191 1.774 RESID 15 (K): CA 54.561 54.561 54.321 0.240 RESID 15 (K): CB 35.204 35.204 35.026 0.178 RESID 16 (N): N 116.960 116.960 123.390 -6.430 RESID 16 (N): HA 5.680 5.680 4.860 0.820 RESID 16 (N): C 179.104 179.104 177.474 1.630 RESID 16 (N): CA 50.405 50.405 51.459 -1.054 RESID 16 (N): CB 40.083 40.083 40.290 -0.207 RESID 17 (I): N 111.601 111.601 118.168 -6.567 RESID 17 (I): HA 4.190 4.190 4.046 0.144 RESID 17 (I): C 176.273 176.273 176.378 -0.105 RESID 17 (I): CA 64.251 64.251 63.900 0.351 RESID 17 (I): CB 38.499 38.499 37.665 0.834 RESID 18 (E): N 118.992 118.992 120.531 -1.539 RESID 18 (E): HA 4.503 4.503 4.256 0.247 RESID 18 (E): C 176.758 176.758 177.225 -0.467 RESID 18 (E): CA 55.977 55.977 56.095 -0.118 RESID 18 (E): CB 29.435 29.435 29.530 -0.096 RESID 19 (G): N 107.086 107.086 108.088 -1.002 RESID 19 (G): C 174.212 174.212 173.143 1.069 RESID 19 (G): CA 45.220 45.220 45.276 -0.056 RESID 20 (K): N 122.194 122.194 119.525 2.669 RESID 20 (K): HA 4.441 4.441 4.521 -0.080 RESID 20 (K): C 176.018 176.018 175.648 0.370 RESID 20 (K): CA 54.990 54.990 54.977 0.013 RESID 20 (K): CB 33.152 33.152 34.174 -1.022 RESID 21 (T): N 119.472 119.472 122.635 -3.163 RESID 21 (T): HA 4.480 4.480 4.700 -0.220 RESID 21 (T): C 173.994 173.994 173.897 0.097 RESID 21 (T): CA 63.904 63.904 62.816 1.088 RESID 21 (T): CB 69.032 69.032 69.006 0.026 RESID 22 (V): N 129.625 129.625 125.148 4.477 RESID 22 (V): HA 4.157 4.157 4.519 -0.362 RESID 22 (V): C 173.673 173.673 174.306 -0.633 RESID 22 (V): CA 61.070 61.070 59.633 1.437 RESID 22 (V): CB 35.139 35.139 33.438 1.701 RESID 23 (Q): N 123.684 123.684 126.560 -2.876 RESID 23 (Q): HA 5.055 5.055 4.804 0.251 RESID 23 (Q): C 179.045 179.045 177.793 1.252 RESID 23 (Q): CA 53.588 53.588 55.318 -1.730 RESID 23 (Q): CB 29.296 29.296 29.983 -0.688 RESID 24 (T): N 117.201 117.201 118.719 -1.518 RESID 24 (T): HA 3.470 3.470 3.966 -0.496 RESID 24 (T): C 174.482 174.482 176.533 -2.051 RESID 24 (T): CA 65.770 65.770 66.188 -0.418 RESID 24 (T): CB 68.375 68.375 68.552 -0.177 RESID 25 (N): N 113.441 113.441 120.214 -6.773 RESID 25 (N): HA 4.501 4.501 4.591 -0.090 RESID 25 (N): C 174.968 174.968 175.685 -0.717 RESID 25 (N): CA 54.142 54.142 54.841 -0.699 RESID 25 (N): CB 35.940 35.940 38.374 -2.434 RESID 26 (K): N 118.724 118.724 115.362 3.362 RESID 26 (K): HA 4.321 4.321 4.360 -0.039 RESID 26 (K): C 176.470 176.470 176.120 0.350 RESID 26 (K): CA 54.116 54.116 54.849 -0.732 RESID 26 (K): CB 31.801 31.801 31.941 -0.140 RESID 27 (L): N 122.384 122.384 124.322 -1.938 RESID 27 (L): HA 4.315 4.315 4.350 -0.035 RESID 27 (L): C 175.735 175.735 175.318 0.417 RESID 27 (L): CA 55.190 55.190 55.402 -0.212 RESID 27 (L): CB 42.438 42.438 41.753 0.685 RESID 28 (E): N 118.714 118.714 126.834 -8.120 RESID 28 (E): HA 4.654 4.654 4.564 0.090 RESID 28 (E): C 175.004 175.004 175.639 -0.635 RESID 28 (E): CA 55.033 55.033 55.689 -0.656 RESID 28 (E): CB 32.471 32.471 30.409 2.062 RESID 29 (N): N 118.958 118.958 123.479 -4.521 RESID 29 (N): HA 5.039 5.039 4.623 0.416 RESID 29 (N): C 175.106 175.106 175.232 -0.126 RESID 29 (N): CA 52.172 52.172 55.673 -3.501 RESID 29 (N): CB 39.065 39.065 39.241 -0.176 RESID 30 (A): N 122.943 122.943 117.250 5.693 RESID 30 (A): HA 4.118 4.118 4.412 -0.294 RESID 30 (A): C 177.089 177.089 176.012 1.077 RESID 30 (A): CA 53.000 53.000 52.371 0.629 RESID 30 (A): CB 17.193 17.193 18.929 -1.736 RESID 31 (G): N 104.221 104.221 105.896 -1.675 RESID 31 (G): C 174.353 174.353 173.835 0.518 RESID 31 (G): CA 45.678 45.678 46.026 -0.348 RESID 32 (K): N 121.270 121.270 118.771 2.499 RESID 32 (K): HA 4.887 4.887 4.780 0.107 RESID 32 (K): C 174.197 174.197 174.335 -0.138 RESID 32 (K): CA 53.231 53.231 52.079 1.152 RESID 32 (K): CB 30.987 30.987 33.421 -2.434 RESID 33 (P): HA 4.676 4.676 4.535 0.141 RESID 33 (P): C 174.627 174.627 176.383 -1.756 RESID 33 (P): CA 63.060 63.060 63.453 -0.393 RESID 33 (P): CB 32.887 32.887 32.116 0.771 RESID 34 (M): N 116.539 116.539 118.712 -2.173 RESID 34 (M): HA 5.257 5.257 5.340 -0.083 RESID 34 (M): C 174.180 174.180 174.927 -0.747 RESID 34 (M): CA 54.260 54.260 54.564 -0.304 RESID 34 (M): CB 38.346 38.346 38.468 -0.122 RESID 35 (I): N 121.194 121.194 120.463 0.731 RESID 35 (I): HA 4.940 4.940 5.515 -0.575 RESID 35 (I): C 174.248 174.248 173.552 0.696 RESID 35 (I): CA 59.828 59.828 59.748 0.080 RESID 35 (I): CB 41.280 41.280 42.155 -0.875 RESID 36 (I): N 127.373 127.373 129.732 -2.359 RESID 36 (I): HA 5.200 5.200 4.642 0.558 RESID 36 (I): C 175.165 175.165 175.315 -0.150 RESID 36 (I): CA 59.667 59.667 60.468 -0.801 RESID 36 (I): CB 40.323 40.323 39.782 0.541 RESID 37 (S): N 121.610 121.610 123.099 -1.489 RESID 37 (S): HA 5.641 5.641 5.133 0.508 RESID 37 (S): C 174.154 174.154 173.687 0.467 RESID 37 (S): CA 56.105 56.105 57.753 -1.648 RESID 37 (S): CB 65.770 65.770 63.909 1.861 RESID 38 (F): N 127.399 127.399 126.695 0.704 RESID 38 (F): HA 5.611 5.611 5.353 0.258 RESID 38 (F): C 176.193 176.193 175.528 0.665 RESID 38 (F): CA 57.822 57.822 58.066 -0.244 RESID 38 (F): CB 41.772 41.772 40.283 1.489 RESID 39 (F): N 121.140 121.140 121.742 -0.602 RESID 39 (F): HA 5.665 5.665 5.094 0.571 RESID 39 (F): C 170.599 170.599 172.873 -2.274 RESID 39 (F): CA 55.882 55.882 55.665 0.217 RESID 39 (F): CB 44.802 44.802 41.057 3.745 RESID 40 (A): N 118.751 118.751 121.712 -2.961 RESID 40 (A): HA 4.700 4.700 4.422 0.278 RESID 40 (A): C 178.955 178.955 177.995 0.960 RESID 40 (A): CA 50.903 50.903 51.731 -0.828 RESID 40 (A): CB 23.212 23.212 20.122 3.090 RESID 41 (T): N 114.549 114.549 108.021 6.528 RESID 41 (T): HA 3.962 3.962 4.322 -0.360 RESID 41 (T): C 174.103 174.103 174.364 -0.261 RESID 41 (T): CA 65.436 65.436 62.397 3.039 RESID 41 (T): CB 69.548 69.548 69.313 0.235 RESID 42 (N): N 114.680 114.680 119.613 -4.933 RESID 42 (N): HA 4.836 4.836 4.897 -0.061 RESID 42 (N): C 174.368 174.368 173.753 0.615 RESID 42 (N): CA 51.669 51.669 53.483 -1.814 RESID 42 (N): CB 37.433 37.433 38.838 -1.405 RESID 43 (C): N 120.986 120.986 121.305 -0.319 RESID 43 (C): HA 4.911 4.911 4.842 0.069 RESID 43 (C): C 174.842 174.842 173.019 1.823 RESID 43 (C): CA 57.422 57.422 57.530 -0.108 RESID 43 (C): CB 27.235 27.235 31.192 -3.957 RESID 44 (K): N 128.940 128.940 120.626 8.314 RESID 44 (K): HA 4.157 4.157 4.602 -0.445 RESID 44 (K): C 176.206 176.206 175.833 0.373 RESID 44 (K): CA 62.084 62.084 57.370 4.714 RESID 44 (K): CB 29.683 29.683 32.617 -2.934 RESID 45 (P): HA 4.393 4.393 4.344 0.049 RESID 45 (P): C 178.595 178.595 176.990 1.605 RESID 45 (P): CA 66.743 66.743 64.687 2.056 RESID 45 (P): CB 31.915 31.915 31.371 0.544 RESID 46 (C): N 110.156 110.156 114.336 -4.180 RESID 46 (C): HA 4.141 4.141 4.433 -0.292 RESID 46 (C): C 176.624 176.624 175.052 1.572 RESID 46 (C): CA 62.413 62.413 58.504 3.909 RESID 46 (C): CB 28.616 28.616 27.287 1.329 RESID 47 (L): N 119.607 119.607 124.629 -5.022 RESID 47 (L): HA 4.037 4.037 4.437 -0.400 RESID 47 (L): C 179.949 179.949 176.506 3.443 RESID 47 (L): CA 57.560 57.560 53.893 3.667 RESID 47 (L): CB 40.141 40.141 39.507 0.634 RESID 48 (R): N 120.141 120.141 121.778 -1.637 RESID 48 (R): HA 4.060 4.060 3.981 0.079 RESID 48 (R): C 178.718 178.718 178.243 0.475 RESID 48 (R): CA 59.030 59.030 59.300 -0.270 RESID 48 (R): CB 29.563 29.563 29.862 -0.299 RESID 49 (E): N 120.590 120.590 121.114 -0.524 RESID 49 (E): HA 3.322 3.322 4.159 -0.837 RESID 49 (E): C 177.497 177.497 178.715 -1.218 RESID 49 (E): CA 59.449 59.449 59.649 -0.200 RESID 49 (E): CB 26.739 26.739 29.102 -2.363 RESID 50 (L): N 116.601 116.601 120.744 -4.143 RESID 50 (L): HA 3.590 3.590 3.853 -0.263 RESID 50 (L): C 179.717 179.717 178.637 1.080 RESID 50 (L): CA 57.860 57.860 57.298 0.562 RESID 50 (L): CB 41.009 41.009 41.150 -0.141 RESID 51 (K): N 122.801 122.801 119.970 2.831 RESID 51 (K): HA 4.392 4.392 4.019 0.373 RESID 51 (K): C 177.296 177.296 178.731 -1.435 RESID 51 (K): CA 58.552 58.552 58.496 0.056 RESID 51 (K): CB 32.238 32.238 31.892 0.345 RESID 52 (A): N 123.142 123.142 121.427 1.715 RESID 52 (A): HA 4.076 4.076 4.106 -0.030 RESID 52 (A): C 181.819 181.819 179.971 1.848 RESID 52 (A): CA 55.114 55.114 54.861 0.253 RESID 52 (A): CB 17.495 17.495 18.329 -0.834 RESID 53 (I): N 115.928 115.928 118.546 -2.618 RESID 53 (I): HA 3.003 3.003 3.184 -0.181 RESID 53 (I): C 176.831 176.831 177.581 -0.750 RESID 53 (I): CA 64.313 64.313 64.393 -0.080 RESID 53 (I): CB 38.145 38.145 37.264 0.881 RESID 54 (Q): N 122.246 122.246 118.708 3.538 RESID 54 (Q): HA 3.582 3.582 4.090 -0.508 RESID 54 (Q): C 178.015 178.015 178.213 -0.198 RESID 54 (Q): CA 59.441 59.441 58.649 0.792 RESID 54 (Q): CB 27.434 27.434 28.643 -1.209 RESID 55 (E): N 114.946 114.946 117.831 -2.885 RESID 55 (E): HA 4.064 4.064 4.312 -0.248 RESID 55 (E): C 177.541 177.541 178.160 -0.619 RESID 55 (E): CA 58.736 58.736 58.178 0.558 RESID 55 (E): CB 29.914 29.914 30.435 -0.521 RESID 56 (V): N 107.956 107.956 114.795 -6.839 RESID 56 (V): HA 4.623 4.623 4.401 0.222 RESID 56 (V): C 175.949 175.949 176.344 -0.395 RESID 56 (V): CA 60.472 60.472 61.243 -0.771 RESID 56 (V): CB 33.482 33.482 31.143 2.339 RESID 57 (Y): N 124.202 124.202 124.314 -0.112 RESID 57 (Y): HA 3.647 3.647 3.746 -0.099 RESID 57 (Y): C 176.660 176.660 176.216 0.444 RESID 57 (Y): CA 60.783 60.783 62.894 -2.111 RESID 57 (Y): CB 38.649 38.649 38.158 0.491 RESID 58 (A): N 119.802 119.802 120.518 -0.716 RESID 58 (A): HA 4.088 4.088 3.877 0.211 RESID 58 (A): C 180.596 180.596 179.228 1.368 RESID 58 (A): CA 55.189 55.189 55.115 0.074 RESID 58 (A): CB 17.417 17.417 17.943 -0.526 RESID 59 (D): N 118.866 118.866 118.881 -0.015 RESID 59 (D): HA 4.505 4.505 4.456 0.049 RESID 59 (D): C 179.159 179.159 178.133 1.026 RESID 59 (D): CA 57.203 57.203 57.698 -0.495 RESID 59 (D): CB 39.640 39.640 40.893 -1.253 RESID 60 (W): N 121.893 121.893 118.320 3.573 RESID 60 (W): HA 4.473 4.473 4.457 0.016 RESID 60 (W): C 181.140 181.140 178.604 2.536 RESID 60 (W): CA 59.403 59.403 57.854 1.549 RESID 60 (W): CB 29.213 29.213 28.840 0.373 RESID 61 (Q): N 121.783 121.783 116.517 5.266 RESID 61 (Q): HA 3.835 3.835 4.080 -0.245 RESID 61 (Q): C 179.025 179.025 177.869 1.156 RESID 61 (Q): CA 60.916 60.916 57.504 3.412 RESID 61 (Q): CB 29.891 29.891 27.794 2.097 RESID 62 (D): N 121.548 121.548 119.720 1.828 RESID 62 (D): HA 4.355 4.355 4.402 -0.047 RESID 62 (D): C 177.472 177.472 177.102 0.370 RESID 62 (D): CA 57.449 57.449 57.092 0.357 RESID 62 (D): CB 41.009 41.009 41.308 -0.299 RESID 63 (E): N 115.417 115.417 115.381 0.036 RESID 63 (E): HA 4.121 4.121 4.393 -0.272 RESID 63 (E): C 178.265 178.265 177.865 0.400 RESID 63 (E): CA 58.988 58.988 57.393 1.595 RESID 63 (E): CB 30.924 30.924 30.004 0.920 RESID 64 (T): N 103.005 103.005 117.185 -14.180 RESID 64 (T): HA 4.579 4.579 4.084 0.495 RESID 64 (T): C 175.048 175.048 175.731 -0.683 RESID 64 (T): CA 62.248 62.248 64.613 -2.365 RESID 64 (T): CB 73.620 73.620 69.131 4.489 RESID 65 (G): N 110.471 110.471 109.498 0.973 RESID 65 (G): C 173.734 173.734 174.354 -0.620 RESID 65 (G): CA 45.675 45.675 45.341 0.334 RESID 66 (V): N 119.619 119.619 119.637 -0.018 RESID 66 (V): HA 4.160 4.160 4.599 -0.439 RESID 66 (V): C 170.844 170.844 175.801 -4.957 RESID 66 (V): CA 60.981 60.981 62.166 -1.185 RESID 66 (V): CB 31.653 31.653 32.521 -0.868 RESID 67 (R): N 120.403 120.403 127.570 -7.167 RESID 67 (R): HA 5.238 5.238 4.949 0.289 RESID 67 (R): C 173.220 173.220 175.170 -1.950 RESID 67 (R): CA 53.925 53.925 53.738 0.187 RESID 67 (R): CB 33.804 33.804 34.071 -0.267 RESID 68 (L): N 126.577 126.577 123.086 3.491 RESID 68 (L): HA 5.459 5.459 4.971 0.488 RESID 68 (L): C 174.636 174.636 176.167 -1.531 RESID 68 (L): CA 54.601 54.601 54.201 0.400 RESID 68 (L): CB 45.216 45.216 42.992 2.224 RESID 69 (I): N 129.905 129.905 122.388 7.517 RESID 69 (I): HA 4.640 4.640 4.920 -0.280 RESID 69 (I): C 173.065 173.065 174.976 -1.911 RESID 69 (I): CA 60.414 60.414 59.693 0.721 RESID 69 (I): CB 40.067 40.067 39.032 1.035 RESID 70 (A): N 133.029 133.029 132.236 0.793 RESID 70 (A): HA 5.036 5.036 4.822 0.214 RESID 70 (A): C 175.375 175.375 175.736 -0.361 RESID 70 (A): CA 49.500 49.500 51.073 -1.573 RESID 70 (A): CB 19.405 19.405 19.401 0.004 RESID 71 (V): N 123.813 123.813 124.955 -1.142 RESID 71 (V): HA 4.482 4.482 4.429 0.053 RESID 71 (V): C 174.367 174.367 173.972 0.395 RESID 71 (V): CA 60.779 60.779 59.424 1.355 RESID 71 (V): CB 32.666 32.666 35.279 -2.613 RESID 72 (S): N 122.517 122.517 124.354 -1.837 RESID 72 (S): HA 3.865 3.865 4.909 -1.044 RESID 72 (S): C 176.426 176.426 175.783 0.643 RESID 72 (S): CA 56.172 56.172 57.550 -1.378 RESID 72 (S): CB 62.901 62.901 63.999 -1.098 RESID 73 (I): N 119.576 119.576 117.194 2.382 RESID 73 (I): HA 4.868 4.868 4.390 0.478 RESID 73 (I): C 176.271 176.271 175.119 1.152 RESID 73 (I): CA 60.100 60.100 61.670 -1.570 RESID 73 (I): CB 37.197 37.197 38.542 -1.345 RESID 74 (D): N 123.410 123.410 120.969 2.441 RESID 74 (D): HA 4.199 4.199 4.706 -0.507 RESID 74 (D): C 174.491 174.491 176.342 -1.851 RESID 74 (D): CA 55.760 55.760 53.845 1.915 RESID 74 (D): CB 41.437 41.437 42.324 -0.887 RESID 75 (E): N 120.980 120.980 118.750 2.230 RESID 75 (E): HA 4.682 4.682 4.290 0.392 RESID 75 (E): C 177.980 177.980 177.951 0.029 RESID 75 (E): CA 55.019 55.019 56.382 -1.363 RESID 75 (E): CB 32.472 32.472 30.944 1.528 RESID 76 (G): N 109.958 109.958 108.073 1.885 RESID 76 (G): C 177.210 177.210 175.683 1.527 RESID 76 (G): CA 46.652 46.652 47.264 -0.612 RESID 77 (Q): N 125.703 125.703 120.132 5.571 RESID 77 (Q): HA 4.196 4.196 4.053 0.143 RESID 77 (Q): C 178.298 178.298 178.594 -0.296 RESID 77 (Q): CA 57.869 57.869 58.852 -0.984 RESID 77 (Q): CB 28.126 28.126 28.158 -0.032 RESID 78 (N): N 117.664 117.664 117.192 0.472 RESID 78 (N): HA 4.453 4.453 4.512 -0.059 RESID 78 (N): C 177.115 177.115 177.465 -0.350 RESID 78 (N): CA 55.350 55.350 55.483 -0.133 RESID 78 (N): CB 37.864 37.864 37.843 0.021 RESID 79 (A): N 121.741 121.741 121.697 0.044 RESID 79 (A): HA 3.891 3.891 4.153 -0.262 RESID 79 (A): C 179.621 179.621 179.042 0.579 RESID 79 (A): CA 54.769 54.769 53.606 1.163 RESID 79 (A): CB 18.206 18.206 17.979 0.227 RESID 80 (Q): N 114.342 114.342 118.512 -4.170 RESID 80 (Q): HA 4.210 4.210 4.088 0.122 RESID 80 (Q): C 176.696 176.696 177.453 -0.757 RESID 80 (Q): CA 57.253 57.253 58.249 -0.996 RESID 80 (Q): CB 28.322 28.322 28.476 -0.154 RESID 81 (K): N 116.226 116.226 117.560 -1.334 RESID 81 (K): HA 4.180 4.180 4.353 -0.173 RESID 81 (K): C 177.722 177.722 177.666 0.056 RESID 81 (K): CA 56.848 56.848 57.403 -0.555 RESID 81 (K): CB 33.048 33.048 32.983 0.064 RESID 82 (V): N 120.163 120.163 120.627 -0.464 RESID 82 (V): HA 3.397 3.397 3.788 -0.391 RESID 82 (V): C 176.247 176.247 177.953 -1.706 RESID 82 (V): CA 67.258 67.258 67.092 0.166 RESID 82 (V): CB 31.085 31.085 31.850 -0.765 RESID 83 (K): N 120.728 120.728 118.994 1.734 RESID 83 (K): HA 4.158 4.158 4.402 -0.244 RESID 83 (K): C 174.594 174.594 175.847 -1.253 RESID 83 (K): CA 61.809 61.809 60.526 1.283 RESID 83 (K): CB 30.317 30.317 29.975 0.342 RESID 84 (P): HA 4.350 4.350 4.274 0.076 RESID 84 (P): C 179.998 179.998 178.549 1.449 RESID 84 (P): CA 65.813 65.813 65.751 0.062 RESID 84 (P): CB 30.283 30.283 31.317 -1.034 RESID 85 (L): N 120.765 120.765 119.039 1.726 RESID 85 (L): HA 3.918 3.918 3.814 0.104 RESID 85 (L): C 177.888 177.888 178.465 -0.577 RESID 85 (L): CA 58.005 58.005 57.514 0.491 RESID 85 (L): CB 42.101 42.101 41.122 0.979 RESID 86 (A): N 123.670 123.670 122.235 1.435 RESID 86 (A): HA 2.743 2.743 3.491 -0.748 RESID 86 (A): C 179.728 179.728 179.407 0.321 RESID 86 (A): CA 54.774 54.774 55.361 -0.587 RESID 86 (A): CB 19.072 19.072 17.923 1.149 RESID 87 (D): N 117.639 117.639 118.278 -0.639 RESID 87 (D): HA 4.279 4.279 4.293 -0.014 RESID 87 (D): C 180.431 180.431 178.879 1.552 RESID 87 (D): CA 56.586 56.586 57.136 -0.550 RESID 87 (D): CB 39.823 39.823 40.627 -0.804 RESID 88 (G): N 108.238 108.238 107.545 0.693 RESID 88 (G): C 175.216 175.216 175.739 -0.523 RESID 88 (G): CA 46.250 46.250 46.309 -0.059 RESID 89 (N): N 115.573 115.573 118.407 -2.834 RESID 89 (N): HA 4.602 4.602 4.457 0.145 RESID 89 (N): C 175.372 175.372 175.708 -0.336 RESID 89 (N): CA 53.360 53.360 53.931 -0.571 RESID 89 (N): CB 39.822 39.822 38.980 0.842 RESID 90 (G): N 109.618 109.618 106.969 2.649 RESID 90 (G): C 175.095 175.095 174.218 0.877 RESID 90 (G): CA 46.265 46.265 44.761 1.504 RESID 91 (W): N 117.678 117.678 121.105 -3.427 RESID 91 (W): HA 4.209 4.209 4.357 -0.148 RESID 91 (W): C 178.091 178.091 176.714 1.377 RESID 91 (W): CA 55.748 55.748 54.475 1.272 RESID 91 (W): CB 30.235 30.235 28.783 1.452 RESID 92 (E): N 120.230 120.230 125.622 -5.392 RESID 92 (E): HA 4.563 4.563 4.091 0.472 RESID 92 (E): C 176.086 176.086 174.994 1.092 RESID 92 (E): CA 54.856 54.856 55.419 -0.563 RESID 92 (E): CB 29.863 29.863 28.652 1.211 RESID 93 (Y): N 118.809 118.809 116.443 2.366 RESID 93 (Y): HA 4.594 4.594 4.653 -0.059 RESID 93 (Y): C 175.068 175.068 175.217 -0.149 RESID 93 (Y): CA 53.914 53.914 55.355 -1.441 RESID 93 (Y): CB 38.532 38.532 40.242 -1.710 RESID 94 (E): N 124.019 124.019 121.972 2.047 RESID 94 (E): HA 4.679 4.679 4.428 0.251 RESID 94 (E): C 175.143 175.143 175.080 0.063 RESID 94 (E): CA 56.550 56.550 56.069 0.481 RESID 94 (E): CB 30.023 30.023 29.497 0.526 RESID 95 (V): N 128.400 128.400 125.319 3.081 RESID 95 (V): HA 5.525 5.525 4.550 0.975 RESID 95 (V): C 175.119 175.119 175.909 -0.790 RESID 95 (V): CA 60.741 60.741 61.959 -1.218 RESID 95 (V): CB 32.775 32.775 32.587 0.188 RESID 96 (L): N 123.598 123.598 128.287 -4.689 RESID 96 (L): HA 4.937 4.937 4.708 0.229 RESID 96 (L): C 175.463 175.463 175.109 0.354 RESID 96 (L): CA 52.474 52.474 53.297 -0.823 RESID 96 (L): CB 44.256 44.256 46.436 -2.180 RESID 97 (L): N 121.684 121.684 122.600 -0.916 RESID 97 (L): HA 4.648 4.648 4.637 0.011 RESID 97 (L): C 175.441 175.441 174.290 1.151 RESID 97 (L): CA 53.821 53.821 54.007 -0.186 RESID 97 (L): CB 41.005 41.005 45.169 -4.165 RESID 98 (D): N 129.551 129.551 126.182 3.369 RESID 98 (D): HA 5.379 5.379 4.671 0.708 RESID 98 (D): C 179.146 179.146 175.930 3.216 RESID 98 (D): CA 52.501 52.501 53.698 -1.197 RESID 98 (D): CB 41.467 41.467 42.331 -0.864 RESID 99 (S): N 113.854 113.854 120.522 -6.668 RESID 99 (S): HA 4.478 4.478 4.601 -0.123 RESID 99 (S): C 174.906 174.906 175.530 -0.624 RESID 99 (S): CA 60.337 60.337 58.815 1.522 RESID 99 (S): CB 63.159 63.159 63.928 -0.769 RESID 100 (N): N 117.706 117.706 119.473 -1.767 RESID 100 (N): HA 5.128 5.128 4.786 0.342 RESID 100 (N): C 176.301 176.301 176.165 0.136 RESID 100 (N): CA 52.293 52.293 54.329 -2.036 RESID 100 (N): CB 40.019 40.019 40.120 -0.101 RESID 101 (G): N 109.370 109.370 107.706 1.664 RESID 101 (G): C 173.961 173.961 174.444 -0.483 RESID 101 (G): CA 46.247 46.247 46.167 0.080 RESID 102 (D): N 120.408 120.408 121.379 -0.971 RESID 102 (D): HA 4.358 4.358 4.772 -0.414 RESID 102 (D): C 179.226 179.226 176.839 2.387 RESID 102 (D): CA 57.949 57.949 54.605 3.344 RESID 102 (D): CB 41.956 41.956 41.138 0.818 RESID 103 (F): N 128.310 128.310 121.797 6.513 RESID 103 (F): HA 4.740 4.740 4.126 0.614 RESID 103 (F): C 177.159 177.159 176.750 0.409 RESID 103 (F): CA 58.179 58.179 61.709 -3.530 RESID 103 (F): CB 38.377 38.377 39.426 -1.049 RESID 104 (K): N 124.680 124.680 118.817 5.863 RESID 104 (K): HA 3.236 3.236 3.587 -0.351 RESID 104 (K): C 178.501 178.501 178.347 0.154 RESID 104 (K): CA 59.627 59.627 59.919 -0.291 RESID 104 (K): CB 31.783 31.783 31.467 0.316 RESID 105 (R): N 117.225 117.225 120.566 -3.341 RESID 105 (R): HA 4.161 4.161 3.988 0.173 RESID 105 (R): C 180.709 180.709 178.277 2.432 RESID 105 (R): CA 59.540 59.540 58.868 0.672 RESID 105 (R): CB 30.477 30.477 30.019 0.458 RESID 106 (A): N 123.074 123.074 121.466 1.608 RESID 106 (A): HA 4.147 4.147 3.981 0.166 RESID 106 (A): C 178.968 178.968 179.024 -0.056 RESID 106 (A): CA 54.594 54.594 54.321 0.273 RESID 106 (A): CB 18.287 18.287 18.662 -0.375 RESID 107 (M): N 113.426 113.426 113.286 0.140 RESID 107 (M): HA 4.282 4.282 4.135 0.147 RESID 107 (M): C 174.904 174.904 175.293 -0.389 RESID 107 (M): CA 53.563 53.563 55.055 -1.492 RESID 107 (M): CB 31.370 31.370 32.157 -0.787 RESID 108 (N): N 117.106 117.106 114.397 2.709 RESID 108 (N): HA 4.214 4.214 4.387 -0.173 RESID 108 (N): C 174.393 174.393 174.684 -0.291 RESID 108 (N): CA 53.938 53.938 54.018 -0.080 RESID 108 (N): CB 37.254 37.254 36.614 0.640 RESID 109 (V): N 119.651 119.651 120.086 -0.435 RESID 109 (V): HA 3.726 3.726 3.929 -0.203 RESID 109 (V): C 175.377 175.377 175.796 -0.419 RESID 109 (V): CA 62.727 62.727 62.746 -0.019 RESID 109 (V): CB 31.792 31.792 28.918 2.874 RESID 110 (S): N 122.808 122.808 121.785 1.023 RESID 110 (S): HA 4.316 4.316 4.332 -0.016 RESID 110 (S): C 173.382 173.382 174.158 -0.776 RESID 110 (S): CA 57.741 57.741 60.554 -2.813 RESID 110 (S): CB 63.635 63.635 63.775 -0.140 RESID 111 (L): N 123.879 123.879 119.638 4.241 RESID 111 (L): HA 4.345 4.345 4.498 -0.153 RESID 111 (L): C 175.207 175.207 174.541 0.666 RESID 111 (L): CA 55.023 55.023 54.196 0.827 RESID 111 (L): CB 43.342 43.342 45.487 -2.145 RESID 112 (I): N 112.832 112.832 117.766 -4.934 RESID 112 (I): HA 4.614 4.614 4.666 -0.052 RESID 112 (I): C 173.913 173.913 174.173 -0.260 RESID 112 (I): CA 57.945 57.945 57.245 0.700 RESID 112 (I): CB 39.832 39.832 38.647 1.185 RESID 113 (P): HA 4.619 4.619 4.832 -0.213 RESID 113 (P): C 174.724 174.724 175.845 -1.121 RESID 113 (P): CA 62.974 62.974 62.072 0.902 RESID 113 (P): CB 35.464 35.464 32.540 2.924 RESID 114 (A): N 126.123 126.123 126.010 0.113 RESID 114 (A): HA 5.169 5.169 5.090 0.079 RESID 114 (A): C 175.133 175.133 176.130 -0.997 RESID 114 (A): CA 51.816 51.816 50.546 1.270 RESID 114 (A): CB 22.527 22.527 21.810 0.717 RESID 115 (V): N 121.347 121.347 122.993 -1.646 RESID 115 (V): HA 5.587 5.587 5.269 0.318 RESID 115 (V): C 173.506 173.506 174.566 -1.060 RESID 115 (V): CA 60.027 60.027 60.465 -0.438 RESID 115 (V): CB 35.572 35.572 34.700 0.872 RESID 116 (F): N 122.258 122.258 126.486 -4.228 RESID 116 (F): HA 5.625 5.625 5.456 0.169 RESID 116 (F): C 175.842 175.842 175.380 0.462 RESID 116 (F): CA 55.997 55.997 56.367 -0.370 RESID 116 (F): CB 43.024 43.024 41.890 1.134 RESID 117 (I): N 119.538 119.538 124.244 -4.706 RESID 117 (I): HA 5.131 5.131 4.872 0.259 RESID 117 (I): C 174.029 174.029 175.336 -1.307 RESID 117 (I): CA 60.766 60.766 60.616 0.150 RESID 117 (I): CB 40.483 40.483 39.955 0.528 RESID 118 (V): N 128.664 128.664 127.323 1.341 RESID 118 (V): HA 5.015 5.015 5.025 -0.010 RESID 118 (V): C 175.865 175.865 176.352 -0.487 RESID 118 (V): CA 59.452 59.452 61.171 -1.719 RESID 118 (V): CB 34.291 34.291 33.437 0.855 RESID 119 (D): N 125.150 125.150 129.169 -4.019 RESID 119 (D): HA 4.425 4.425 4.688 -0.263 RESID 119 (D): C 177.927 177.927 177.707 0.220 RESID 119 (D): CA 52.485 52.485 53.082 -0.597 RESID 119 (D): CB 41.767 41.767 41.143 0.624 RESID 120 (G): N 105.476 105.476 104.114 1.362 RESID 120 (G): C 173.647 173.647 174.649 -1.002 RESID 120 (G): CA 46.183 46.183 46.090 0.093 RESID 121 (N): N 116.298 116.298 120.056 -3.758 RESID 121 (N): HA 4.928 4.928 4.865 0.063 RESID 121 (N): C 175.582 175.582 175.205 0.377 RESID 121 (N): CA 52.432 52.432 51.894 0.538 RESID 121 (N): CB 39.681 39.681 39.728 -0.047 RESID 122 (G): N 108.324 108.324 107.725 0.599 RESID 122 (G): C 173.243 173.243 173.616 -0.373 RESID 122 (G): CA 45.825 45.825 46.080 -0.254 RESID 123 (K): N 120.318 120.318 118.854 1.464 RESID 123 (K): HA 4.581 4.581 4.951 -0.370 RESID 123 (K): C 176.490 176.490 175.456 1.034 RESID 123 (K): CA 54.680 54.680 53.248 1.432 RESID 123 (K): CB 33.007 33.007 35.074 -2.067 RESID 124 (I): N 124.145 124.145 123.442 0.703 RESID 124 (I): HA 4.430 4.430 4.357 0.073 RESID 124 (I): C 177.303 177.303 176.316 0.987 RESID 124 (I): CA 62.482 62.482 62.823 -0.341 RESID 124 (I): CB 37.657 37.657 37.526 0.131 RESID 125 (V): N 118.987 118.987 129.419 -10.432 RESID 125 (V): HA 4.653 4.653 4.033 0.620 RESID 125 (V): C 175.155 175.155 174.753 0.402 RESID 125 (V): CA 60.521 60.521 63.209 -2.688 RESID 125 (V): CB 32.977 32.977 33.469 -0.492 RESID 126 (Y): N 122.050 122.050 120.912 1.138 RESID 126 (Y): HA 4.816 4.816 4.706 0.110 RESID 126 (Y): C 172.978 172.978 172.919 0.059 RESID 126 (Y): CA 57.932 57.932 57.014 0.918 RESID 126 (Y): CB 42.882 42.882 41.489 1.393 RESID 127 (N): N 124.458 124.458 125.288 -0.830 RESID 127 (N): HA 5.155 5.155 5.099 0.056 RESID 127 (N): C 172.175 172.175 172.839 -0.664 RESID 127 (N): CA 51.828 51.828 51.789 0.039 RESID 127 (N): CB 42.736 42.736 40.910 1.826 RESID 128 (H): N 119.649 119.649 124.089 -4.440 RESID 128 (H): HA 4.472 4.472 4.696 -0.224 RESID 128 (H): C 173.291 173.291 173.572 -0.281 RESID 128 (H): CA 55.948 55.948 55.217 0.731 RESID 128 (H): CB 32.510 32.510 33.124 -0.614 RESID 129 (T): N 123.076 123.076 119.523 3.553 RESID 129 (T): HA 5.040 5.040 4.335 0.705 RESID 129 (T): C 174.065 174.065 174.838 -0.773 RESID 129 (T): CA 60.620 60.620 61.467 -0.847 RESID 129 (T): CB 70.615 70.615 68.415 2.200 RESID 130 (G): N 109.396 109.396 116.950 -7.554 RESID 130 (G): C 172.612 172.612 174.592 -1.980 RESID 130 (G): CA 43.483 43.483 45.398 -1.915 RESID 131 (Y): N 118.589 118.589 118.290 0.299 RESID 131 (Y): HA 4.931 4.931 3.893 1.038 RESID 131 (Y): C 173.857 173.857 176.251 -2.394 RESID 131 (Y): CA 58.772 58.772 58.467 0.305 RESID 131 (Y): CB 41.992 41.992 38.316 3.676 RESID 132 (T): N 123.208 123.208 111.759 11.449 RESID 132 (T): HA 4.103 4.103 3.767 0.336 RESID 132 (T): C 171.416 171.416 173.524 -2.108 RESID 132 (T): CA 59.561 59.561 62.803 -3.242 RESID 132 (T): CB 70.663 70.663 67.547 3.116 RESID 133 (E): N 123.118 123.118 122.419 0.699 RESID 133 (E): HA 3.809 3.809 4.091 -0.282 RESID 133 (E): C 177.347 177.347 176.932 0.415 RESID 133 (E): CA 58.737 58.737 57.526 1.211 RESID 133 (E): CB 29.157 29.157 29.654 -0.497 RESID 134 (G): N 114.665 114.665 112.074 2.591 RESID 134 (G): C 177.490 177.490 174.175 3.315 RESID 134 (G): CA 45.465 45.465 44.745 0.720 RESID 135 (G): N 110.541 110.541 107.398 3.143 RESID 135 (G): C 176.161 176.161 175.030 1.131 RESID 135 (G): CA 46.742 46.742 44.877 1.865 RESID 136 (E): N 123.528 123.528 121.427 2.101 RESID 136 (E): HA 4.413 4.413 3.997 0.416 RESID 136 (E): C 176.984 176.984 178.372 -1.388 RESID 136 (E): CA 58.956 58.956 58.277 0.679 RESID 136 (E): CB 27.378 27.378 28.780 -1.402 RESID 137 (A): N 124.957 124.957 122.612 2.345 RESID 137 (A): HA 4.289 4.289 4.075 0.214 RESID 137 (A): C 180.111 180.111 179.875 0.236 RESID 137 (A): CA 54.647 54.647 54.984 -0.337 RESID 137 (A): CB 18.355 18.355 18.023 0.332 RESID 138 (E): N 115.858 115.858 118.814 -2.956 RESID 138 (E): HA 3.891 3.891 3.946 -0.055 RESID 138 (E): C 178.320 178.320 178.792 -0.472 RESID 138 (E): CA 58.320 58.320 58.660 -0.340 RESID 138 (E): CB 29.997 29.997 29.376 0.621 RESID 139 (L): N 115.828 115.828 120.499 -4.671 RESID 139 (L): HA 3.639 3.639 3.695 -0.056 RESID 139 (L): C 177.861 177.861 178.820 -0.959 RESID 139 (L): CA 56.736 56.736 58.069 -1.333 RESID 139 (L): CB 41.191 41.191 41.586 -0.394 RESID 140 (I): N 115.259 115.259 118.782 -3.523 RESID 140 (I): HA 3.446 3.446 3.135 0.311 RESID 140 (I): C 176.085 176.085 177.075 -0.990 RESID 140 (I): CA 58.843 58.843 63.307 -4.464 RESID 140 (I): CB 36.427 36.427 37.651 -1.224 RESID 141 (K): N 123.581 123.581 120.078 3.503 RESID 141 (K): HA 3.828 3.828 3.736 0.092 RESID 141 (K): C 178.695 178.695 178.657 0.038 RESID 141 (K): CA 60.198 60.198 60.038 0.160 RESID 141 (K): CB 32.514 32.514 32.217 0.297 RESID 142 (K): N 117.930 117.930 119.014 -1.084 RESID 142 (K): HA 4.048 4.048 3.961 0.087 RESID 142 (K): C 178.607 178.607 178.907 -0.300 RESID 142 (K): CA 57.133 57.133 58.595 -1.462 RESID 142 (K): CB 30.271 30.271 31.948 -1.677 RESID 143 (V): N 118.802 118.802 119.492 -0.690 RESID 143 (V): HA 3.320 3.320 3.377 -0.057 RESID 143 (V): C 177.590 177.590 177.491 0.099 RESID 143 (V): CA 67.448 67.448 66.383 1.065 RESID 143 (V): CB 31.302 31.302 31.196 0.106 RESID 144 (R): N 117.949 117.949 117.015 0.934 RESID 144 (R): HA 3.708 3.708 4.033 -0.325 RESID 144 (R): C 178.924 178.924 178.850 0.074 RESID 144 (R): CA 60.256 60.256 56.690 3.566 RESID 144 (R): CB 30.220 30.220 28.813 1.407 RESID 145 (E): N 118.177 118.177 120.170 -1.993 RESID 145 (E): HA 3.988 3.988 4.030 -0.042 RESID 145 (E): C 178.729 178.729 178.576 0.153 RESID 145 (E): CA 58.947 58.947 58.867 0.080 RESID 145 (E): CB 29.598 29.598 28.873 0.725 RESID 146 (L): N 118.405 118.405 118.198 0.207 RESID 146 (L): HA 4.201 4.201 3.984 0.217 RESID 146 (L): C 179.613 179.613 179.304 0.309 RESID 146 (L): CA 56.875 56.875 57.357 -0.482 RESID 146 (L): CB 42.336 42.336 41.640 0.696 RESID 147 (V): N 114.804 114.804 119.457 -4.653 RESID 147 (V): HA 4.144 4.144 3.628 0.516 RESID 147 (V): C 177.093 177.093 177.963 -0.870 RESID 147 (V): CA 63.374 63.374 65.460 -2.086 RESID 147 (V): CB 32.008 32.008 30.885 1.123 RESID 148 (K): N 121.535 121.535 118.641 2.894 RESID 148 (K): HA 4.152 4.152 3.969 0.183 RESID 148 (K): C 177.623 177.623 177.745 -0.122 RESID 148 (K): CA 57.966 57.966 57.356 0.610 RESID 148 (K): CB 32.445 32.445 31.668 0.777 RESID 149 (E): N 119.742 119.742 118.387 1.355 RESID 149 (E): HA 4.235 4.235 4.060 0.175 RESID 149 (E): C 177.424 177.424 176.935 0.489 RESID 149 (E): CA 57.211 57.211 57.386 -0.175 RESID 149 (E): CB 29.753 29.753 30.292 -0.539 RESID 150 (G): N 108.215 108.215 105.722 2.493 RESID 150 (G): C 174.247 174.247 172.711 1.536 RESID 150 (G): CA 45.477 45.477 44.530 0.947 RESID 151 (H): N 117.714 117.714 118.381 -0.667 RESID 151 (H): C 174.561 174.561 175.159 -0.598 RESID 151 (H): CA 55.467 55.467 55.267 0.200 RESID 151 (H): CB 28.982 28.982 31.995 -3.013 RESID 155 (H): HA 4.652 4.652 4.778 -0.126 RESID 155 (H): C 173.557 173.557 175.530 -1.973 RESID 155 (H): CA 55.602 55.602 55.334 0.268 RESID 155 (H): CB 29.486 29.486 31.200 -1.714 N HA C CA CB H RESID 6 (Y): -0.930 -0.178 -1.027 -1.463 -0.819 ----- RESID 7 (A): 7.371 -0.105 0.735 0.033 -0.157 ----- RESID 8 (Q): ----- 0.776 1.107 -2.287 2.435 ----- RESID 9 (L): 3.386 -0.139 -0.515 0.296 0.523 ----- RESID 10 (P): ----- 0.102 -0.988 -0.819 0.419 ----- RESID 11 (A): -1.150 -0.058 -1.773 0.008 0.606 ----- RESID 12 (V): 0.991 -0.211 -1.021 -0.233 -0.662 ----- RESID 13 (S): -0.988 0.733 -1.100 -0.876 0.893 ----- RESID 14 (L): 0.156 0.299 -1.056 -0.237 0.162 ----- RESID 15 (K): -0.337 0.506 1.774 0.240 0.178 ----- RESID 16 (N): -6.430 0.820 1.630 -1.054 -0.207 ----- RESID 17 (I): -6.567 0.144 -0.105 0.351 0.834 ----- RESID 18 (E): -1.539 0.247 -0.467 -0.118 -0.096 ----- RESID 19 (G): -1.002 ----- 1.069 -0.056 ----- ----- RESID 20 (K): 2.669 -0.080 0.370 0.013 -1.022 ----- RESID 21 (T): -3.163 -0.220 0.097 1.088 0.026 ----- RESID 22 (V): 4.477 -0.362 -0.633 1.437 1.701 ----- RESID 23 (Q): -2.876 0.251 1.252 -1.730 -0.688 ----- RESID 24 (T): -1.518 -0.496 -2.051 -0.418 -0.177 ----- RESID 25 (N): -6.773 -0.090 -0.717 -0.699 -2.434 ----- RESID 26 (K): 3.362 -0.039 0.350 -0.732 -0.140 ----- RESID 27 (L): -1.938 -0.035 0.417 -0.212 0.685 ----- RESID 28 (E): -8.120 0.090 -0.635 -0.656 2.062 ----- RESID 29 (N): -4.521 0.416 -0.126 -3.501 -0.176 ----- RESID 30 (A): 5.693 -0.294 1.077 0.629 -1.736 ----- RESID 31 (G): -1.675 ----- 0.518 -0.348 ----- ----- RESID 32 (K): 2.499 0.107 -0.138 1.152 -2.434 ----- RESID 33 (P): ----- 0.141 -1.756 -0.393 0.771 ----- RESID 34 (M): -2.173 -0.083 -0.747 -0.304 -0.122 ----- RESID 35 (I): 0.731 -0.575 0.696 0.080 -0.875 ----- RESID 36 (I): -2.359 0.558 -0.150 -0.801 0.541 ----- RESID 37 (S): -1.489 0.508 0.467 -1.648 1.861 ----- RESID 38 (F): 0.704 0.258 0.665 -0.244 1.489 ----- RESID 39 (F): -0.602 0.571 -2.274 0.217 3.745 ----- RESID 40 (A): -2.961 0.278 0.960 -0.828 3.090 ----- RESID 41 (T): 6.528 -0.360 -0.261 3.039 0.235 ----- RESID 42 (N): -4.933 -0.061 0.615 -1.814 -1.405 ----- RESID 43 (C): -0.319 0.069 1.823 -0.108 -3.957 ----- RESID 44 (K): 8.314 -0.445 0.373 4.714 -2.934 ----- RESID 45 (P): ----- 0.049 1.605 2.056 0.544 ----- RESID 46 (C): -4.180 -0.292 1.572 3.909 1.329 ----- RESID 47 (L): -5.022 -0.400 3.443 3.667 0.634 ----- RESID 48 (R): -1.637 0.079 0.475 -0.270 -0.299 ----- RESID 49 (E): -0.524 -0.837 -1.218 -0.200 -2.363 ----- RESID 50 (L): -4.143 -0.263 1.080 0.562 -0.141 ----- RESID 51 (K): 2.831 0.373 -1.435 0.056 0.345 ----- RESID 52 (A): 1.715 -0.030 1.848 0.253 -0.834 ----- RESID 53 (I): -2.618 -0.181 -0.750 -0.080 0.881 ----- RESID 54 (Q): 3.538 -0.508 -0.198 0.792 -1.209 ----- RESID 55 (E): -2.885 -0.248 -0.619 0.558 -0.521 ----- RESID 56 (V): -6.839 0.222 -0.395 -0.771 2.339 ----- RESID 57 (Y): -0.112 -0.099 0.444 -2.111 0.491 ----- RESID 58 (A): -0.716 0.211 1.368 0.074 -0.526 ----- RESID 59 (D): -0.015 0.049 1.026 -0.495 -1.253 ----- RESID 60 (W): 3.573 0.016 2.536 1.549 0.373 ----- RESID 61 (Q): 5.266 -0.245 1.156 3.412 2.097 ----- RESID 62 (D): 1.828 -0.047 0.370 0.357 -0.299 ----- RESID 63 (E): 0.036 -0.272 0.400 1.595 0.920 ----- RESID 64 (T): -14.180 0.495 -0.683 -2.365 4.489 ----- RESID 65 (G): 0.973 ----- -0.620 0.334 ----- ----- RESID 66 (V): -0.018 -0.439 -4.957 -1.185 -0.868 ----- RESID 67 (R): -7.167 0.289 -1.950 0.187 -0.267 ----- RESID 68 (L): 3.491 0.488 -1.531 0.400 2.224 ----- RESID 69 (I): 7.517 -0.280 -1.911 0.721 1.035 ----- RESID 70 (A): 0.793 0.214 -0.361 -1.573 0.004 ----- RESID 71 (V): -1.142 0.053 0.395 1.355 -2.613 ----- RESID 72 (S): -1.837 -1.044 0.643 -1.378 -1.098 ----- RESID 73 (I): 2.382 0.478 1.152 -1.570 -1.345 ----- RESID 74 (D): 2.441 -0.507 -1.851 1.915 -0.887 ----- RESID 75 (E): 2.230 0.392 0.029 -1.363 1.528 ----- RESID 76 (G): 1.885 ----- 1.527 -0.612 ----- ----- RESID 77 (Q): 5.571 0.143 -0.296 -0.984 -0.032 ----- RESID 78 (N): 0.472 -0.059 -0.350 -0.133 0.021 ----- RESID 79 (A): 0.044 -0.262 0.579 1.163 0.227 ----- RESID 80 (Q): -4.170 0.122 -0.757 -0.996 -0.154 ----- RESID 81 (K): -1.334 -0.173 0.056 -0.555 0.064 ----- RESID 82 (V): -0.464 -0.391 -1.706 0.166 -0.765 ----- RESID 83 (K): 1.734 -0.244 -1.253 1.283 0.342 ----- RESID 84 (P): ----- 0.076 1.449 0.062 -1.034 ----- RESID 85 (L): 1.726 0.104 -0.577 0.491 0.979 ----- RESID 86 (A): 1.435 -0.748 0.321 -0.587 1.149 ----- RESID 87 (D): -0.639 -0.014 1.552 -0.550 -0.804 ----- RESID 88 (G): 0.693 ----- -0.523 -0.059 ----- ----- RESID 89 (N): -2.834 0.145 -0.336 -0.571 0.842 ----- RESID 90 (G): 2.649 ----- 0.877 1.504 ----- ----- RESID 91 (W): -3.427 -0.148 1.377 1.272 1.452 ----- RESID 92 (E): -5.392 0.472 1.092 -0.563 1.211 ----- RESID 93 (Y): 2.366 -0.059 -0.149 -1.441 -1.710 ----- RESID 94 (E): 2.047 0.251 0.063 0.481 0.526 ----- RESID 95 (V): 3.081 0.975 -0.790 -1.218 0.188 ----- RESID 96 (L): -4.689 0.229 0.354 -0.823 -2.180 ----- RESID 97 (L): -0.916 0.011 1.151 -0.186 -4.165 ----- RESID 98 (D): 3.369 0.708 3.216 -1.197 -0.864 ----- RESID 99 (S): -6.668 -0.123 -0.624 1.522 -0.769 ----- RESID 100 (N): -1.767 0.342 0.136 -2.036 -0.101 ----- RESID 101 (G): 1.664 ----- -0.483 0.080 ----- ----- RESID 102 (D): -0.971 -0.414 2.387 3.344 0.818 ----- RESID 103 (F): 6.513 0.614 0.409 -3.530 -1.049 ----- RESID 104 (K): 5.863 -0.351 0.154 -0.291 0.316 ----- RESID 105 (R): -3.341 0.173 2.432 0.672 0.458 ----- RESID 106 (A): 1.608 0.166 -0.056 0.273 -0.375 ----- RESID 107 (M): 0.140 0.147 -0.389 -1.492 -0.787 ----- RESID 108 (N): 2.709 -0.173 -0.291 -0.080 0.640 ----- RESID 109 (V): -0.435 -0.203 -0.419 -0.019 2.874 ----- RESID 110 (S): 1.023 -0.016 -0.776 -2.813 -0.140 ----- RESID 111 (L): 4.241 -0.153 0.666 0.827 -2.145 ----- RESID 112 (I): -4.934 -0.052 -0.260 0.700 1.185 ----- RESID 113 (P): ----- -0.213 -1.121 0.902 2.924 ----- RESID 114 (A): 0.113 0.079 -0.997 1.270 0.717 ----- RESID 115 (V): -1.646 0.318 -1.060 -0.438 0.872 ----- RESID 116 (F): -4.228 0.169 0.462 -0.370 1.134 ----- RESID 117 (I): -4.706 0.259 -1.307 0.150 0.528 ----- RESID 118 (V): 1.341 -0.010 -0.487 -1.719 0.855 ----- RESID 119 (D): -4.019 -0.263 0.220 -0.597 0.624 ----- RESID 120 (G): 1.362 ----- -1.002 0.093 ----- ----- RESID 121 (N): -3.758 0.063 0.377 0.538 -0.047 ----- RESID 122 (G): 0.599 ----- -0.373 -0.254 ----- ----- RESID 123 (K): 1.464 -0.370 1.034 1.432 -2.067 ----- RESID 124 (I): 0.703 0.073 0.987 -0.341 0.131 ----- RESID 125 (V): -10.432 0.620 0.402 -2.688 -0.492 ----- RESID 126 (Y): 1.138 0.110 0.059 0.918 1.393 ----- RESID 127 (N): -0.830 0.056 -0.664 0.039 1.826 ----- RESID 128 (H): -4.440 -0.224 -0.281 0.731 -0.614 ----- RESID 129 (T): 3.553 0.705 -0.773 -0.847 2.200 ----- RESID 130 (G): -7.554 ----- -1.980 -1.915 ----- ----- RESID 131 (Y): 0.299 1.038 -2.394 0.305 3.676 ----- RESID 132 (T): 11.449 0.336 -2.108 -3.242 3.116 ----- RESID 133 (E): 0.699 -0.282 0.415 1.211 -0.497 ----- RESID 134 (G): 2.591 ----- 3.315 0.720 ----- ----- RESID 135 (G): 3.143 ----- 1.131 1.865 ----- ----- RESID 136 (E): 2.101 0.416 -1.388 0.679 -1.402 ----- RESID 137 (A): 2.345 0.214 0.236 -0.337 0.332 ----- RESID 138 (E): -2.956 -0.055 -0.472 -0.340 0.621 ----- RESID 139 (L): -4.671 -0.056 -0.959 -1.333 -0.394 ----- RESID 140 (I): -3.523 0.311 -0.990 -4.464 -1.224 ----- RESID 141 (K): 3.503 0.092 0.038 0.160 0.297 ----- RESID 142 (K): -1.084 0.087 -0.300 -1.462 -1.677 ----- RESID 143 (V): -0.690 -0.057 0.099 1.065 0.106 ----- RESID 144 (R): 0.934 -0.325 0.074 3.566 1.407 ----- RESID 145 (E): -1.993 -0.042 0.153 0.080 0.725 ----- RESID 146 (L): 0.207 0.217 0.309 -0.482 0.696 ----- RESID 147 (V): -4.653 0.516 -0.870 -2.086 1.123 ----- RESID 148 (K): 2.894 0.183 -0.122 0.610 0.777 ----- RESID 149 (E): 1.355 0.175 0.489 -0.175 -0.539 ----- RESID 150 (G): 2.493 ----- 1.536 0.947 ----- ----- RESID 151 (H): -0.667 ----- -0.598 0.200 -3.013 ----- RESID 155 (H): ----- -0.126 -1.973 0.268 -1.714 ----- DATA CS_STAT_INFO N RMS: 3.763 ppm Count: 141 Average Difference: 0.276 +/- 3.766 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 147 Average Difference: -0.068 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 148 Average Difference: 0.009 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 148 Average Difference: 0.078 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 135 Average Difference: -0.127 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 117.134 -2.193 RESID 5 (T): HA 4.198 4.198 4.609 -0.411 RESID 5 (T): C 174.003 174.003 173.637 0.366 RESID 5 (T): CA 61.656 61.656 62.650 -0.994 RESID 5 (T): CB 69.504 69.504 67.531 1.973 RESID 6 (Y): N 122.062 122.062 126.071 -4.009 RESID 6 (Y): HA 4.728 4.728 5.078 -0.350 RESID 6 (Y): C 175.518 175.518 176.456 -0.938 RESID 6 (Y): CA 57.113 57.113 57.730 -0.618 RESID 6 (Y): CB 39.272 39.272 40.065 -0.793 RESID 7 (A): N 124.450 124.450 118.709 5.741 RESID 7 (A): HA 4.423 4.423 4.586 -0.163 RESID 7 (A): C 176.982 176.982 176.383 0.599 RESID 7 (A): CA 52.262 52.262 51.695 0.567 RESID 7 (A): CB 19.732 19.732 19.985 -0.253 RESID 8 (Q): HA 4.696 4.696 3.941 0.755 RESID 8 (Q): C 175.508 175.508 174.187 1.321 RESID 8 (Q): CA 54.588 54.588 56.477 -1.889 RESID 8 (Q): CB 29.593 29.593 26.533 3.060 RESID 9 (L): N 122.487 122.487 122.574 -0.087 RESID 9 (L): HA 4.474 4.474 4.815 -0.341 RESID 9 (L): C 174.640 174.640 174.510 0.130 RESID 9 (L): CA 53.028 53.028 51.484 1.544 RESID 9 (L): CB 42.414 42.414 44.359 -1.945 RESID 10 (P): HA 4.472 4.472 4.349 0.123 RESID 10 (P): C 174.783 174.783 175.775 -0.992 RESID 10 (P): CA 62.210 62.210 62.721 -0.511 RESID 10 (P): CB 32.821 32.821 32.298 0.522 RESID 11 (A): N 124.416 124.416 124.793 -0.377 RESID 11 (A): HA 4.224 4.224 4.276 -0.052 RESID 11 (A): C 174.909 174.909 177.026 -2.117 RESID 11 (A): CA 52.203 52.203 52.153 0.050 RESID 11 (A): CB 18.839 18.839 17.858 0.981 RESID 12 (V): N 125.077 125.077 122.543 2.534 RESID 12 (V): HA 4.223 4.223 4.249 -0.026 RESID 12 (V): C 174.158 174.158 174.713 -0.555 RESID 12 (V): CA 60.890 60.890 61.272 -0.382 RESID 12 (V): CB 35.093 35.093 35.286 -0.193 RESID 13 (S): N 121.215 121.215 121.229 -0.014 RESID 13 (S): HA 5.237 5.237 4.841 0.396 RESID 13 (S): C 173.359 173.359 174.068 -0.709 RESID 13 (S): CA 57.182 57.182 57.347 -0.165 RESID 13 (S): CB 63.568 63.568 62.861 0.707 RESID 14 (L): N 125.354 125.354 126.969 -1.615 RESID 14 (L): HA 4.894 4.894 4.629 0.265 RESID 14 (L): C 175.011 175.011 175.587 -0.576 RESID 14 (L): CA 53.484 53.484 53.510 -0.026 RESID 14 (L): CB 44.239 44.239 44.818 -0.579 RESID 15 (K): N 118.560 118.560 118.476 0.084 RESID 15 (K): HA 5.383 5.383 5.137 0.246 RESID 15 (K): C 176.965 176.965 176.099 0.866 RESID 15 (K): CA 54.561 54.561 53.727 0.834 RESID 15 (K): CB 35.204 35.204 34.167 1.037 RESID 16 (N): N 116.960 116.960 121.726 -4.766 RESID 16 (N): HA 5.680 5.680 4.809 0.871 RESID 16 (N): C 179.104 179.104 177.903 1.201 RESID 16 (N): CA 50.405 50.405 52.426 -2.021 RESID 16 (N): CB 40.083 40.083 40.155 -0.072 RESID 17 (I): N 111.601 111.601 118.905 -7.304 RESID 17 (I): HA 4.190 4.190 3.817 0.373 RESID 17 (I): C 176.273 176.273 177.491 -1.218 RESID 17 (I): CA 64.251 64.251 65.081 -0.830 RESID 17 (I): CB 38.499 38.499 37.405 1.094 RESID 18 (E): N 118.992 118.992 120.060 -1.068 RESID 18 (E): HA 4.503 4.503 4.207 0.296 RESID 18 (E): C 176.758 176.758 177.250 -0.492 RESID 18 (E): CA 55.977 55.977 56.727 -0.750 RESID 18 (E): CB 29.435 29.435 29.130 0.305 RESID 19 (G): N 107.086 107.086 107.558 -0.472 RESID 19 (G): C 174.212 174.212 173.335 0.877 RESID 19 (G): CA 45.220 45.220 44.903 0.317 RESID 20 (K): N 122.194 122.194 119.720 2.474 RESID 20 (K): HA 4.441 4.441 4.427 0.014 RESID 20 (K): C 176.018 176.018 175.827 0.191 RESID 20 (K): CA 54.990 54.990 55.266 -0.276 RESID 20 (K): CB 33.152 33.152 33.451 -0.299 RESID 21 (T): N 119.472 119.472 121.394 -1.922 RESID 21 (T): HA 4.480 4.480 4.445 0.035 RESID 21 (T): C 173.994 173.994 174.388 -0.394 RESID 21 (T): CA 63.904 63.904 63.096 0.808 RESID 21 (T): CB 69.032 69.032 68.218 0.814 RESID 22 (V): N 129.625 129.625 124.280 5.345 RESID 22 (V): HA 4.157 4.157 4.580 -0.423 RESID 22 (V): C 173.673 173.673 174.019 -0.346 RESID 22 (V): CA 61.070 61.070 59.804 1.266 RESID 22 (V): CB 35.139 35.139 34.675 0.465 RESID 23 (Q): N 123.684 123.684 125.354 -1.670 RESID 23 (Q): HA 5.055 5.055 4.977 0.078 RESID 23 (Q): C 179.045 179.045 177.772 1.273 RESID 23 (Q): CA 53.588 53.588 54.730 -1.142 RESID 23 (Q): CB 29.296 29.296 30.398 -1.102 RESID 24 (T): N 117.201 117.201 117.622 -0.421 RESID 24 (T): HA 3.470 3.470 3.972 -0.502 RESID 24 (T): C 174.482 174.482 176.368 -1.886 RESID 24 (T): CA 65.770 65.770 66.068 -0.298 RESID 24 (T): CB 68.375 68.375 68.651 -0.276 RESID 25 (N): N 113.441 113.441 119.136 -5.695 RESID 25 (N): HA 4.501 4.501 4.584 -0.083 RESID 25 (N): C 174.968 174.968 175.370 -0.402 RESID 25 (N): CA 54.142 54.142 54.363 -0.221 RESID 25 (N): CB 35.940 35.940 38.381 -2.441 RESID 26 (K): N 118.724 118.724 115.484 3.240 RESID 26 (K): HA 4.321 4.321 4.123 0.198 RESID 26 (K): C 176.470 176.470 176.163 0.307 RESID 26 (K): CA 54.116 54.116 54.781 -0.665 RESID 26 (K): CB 31.801 31.801 32.376 -0.575 RESID 27 (L): N 122.384 122.384 124.469 -2.085 RESID 27 (L): HA 4.315 4.315 4.331 -0.016 RESID 27 (L): C 175.735 175.735 175.655 0.080 RESID 27 (L): CA 55.190 55.190 55.827 -0.637 RESID 27 (L): CB 42.438 42.438 43.011 -0.573 RESID 28 (E): N 118.714 118.714 124.856 -6.142 RESID 28 (E): HA 4.654 4.654 4.644 0.010 RESID 28 (E): C 175.004 175.004 175.385 -0.381 RESID 28 (E): CA 55.033 55.033 55.146 -0.113 RESID 28 (E): CB 32.471 32.471 32.985 -0.514 RESID 29 (N): N 118.958 118.958 122.044 -3.086 RESID 29 (N): HA 5.039 5.039 4.915 0.124 RESID 29 (N): C 175.106 175.106 175.135 -0.029 RESID 29 (N): CA 52.172 52.172 54.319 -2.147 RESID 29 (N): CB 39.065 39.065 40.326 -1.261 RESID 30 (A): N 122.943 122.943 117.750 5.193 RESID 30 (A): HA 4.118 4.118 4.325 -0.207 RESID 30 (A): C 177.089 177.089 175.870 1.219 RESID 30 (A): CA 53.000 53.000 52.221 0.779 RESID 30 (A): CB 17.193 17.193 18.429 -1.236 RESID 31 (G): N 104.221 104.221 107.738 -3.517 RESID 31 (G): C 174.353 174.353 173.929 0.424 RESID 31 (G): CA 45.678 45.678 45.950 -0.272 RESID 32 (K): N 121.270 121.270 120.495 0.775 RESID 32 (K): HA 4.887 4.887 4.872 0.015 RESID 32 (K): C 174.197 174.197 174.269 -0.072 RESID 32 (K): CA 53.231 53.231 52.260 0.971 RESID 32 (K): CB 30.987 30.987 33.426 -2.439 RESID 33 (P): HA 4.676 4.676 4.388 0.288 RESID 33 (P): C 174.627 174.627 176.002 -1.375 RESID 33 (P): CA 63.060 63.060 63.224 -0.164 RESID 33 (P): CB 32.887 32.887 32.245 0.643 RESID 34 (M): N 116.539 116.539 117.863 -1.324 RESID 34 (M): HA 5.257 5.257 5.337 -0.080 RESID 34 (M): C 174.180 174.180 175.153 -0.973 RESID 34 (M): CA 54.260 54.260 54.816 -0.556 RESID 34 (M): CB 38.346 38.346 38.184 0.162 RESID 35 (I): N 121.194 121.194 120.947 0.247 RESID 35 (I): HA 4.940 4.940 5.245 -0.305 RESID 35 (I): C 174.248 174.248 174.968 -0.720 RESID 35 (I): CA 59.828 59.828 60.293 -0.465 RESID 35 (I): CB 41.280 41.280 40.906 0.374 RESID 36 (I): N 127.373 127.373 129.707 -2.334 RESID 36 (I): HA 5.200 5.200 4.894 0.306 RESID 36 (I): C 175.165 175.165 175.772 -0.607 RESID 36 (I): CA 59.667 59.667 60.702 -1.035 RESID 36 (I): CB 40.323 40.323 39.340 0.983 RESID 37 (S): N 121.610 121.610 123.177 -1.567 RESID 37 (S): HA 5.641 5.641 5.363 0.278 RESID 37 (S): C 174.154 174.154 173.904 0.250 RESID 37 (S): CA 56.105 56.105 56.975 -0.870 RESID 37 (S): CB 65.770 65.770 64.253 1.517 RESID 38 (F): N 127.399 127.399 126.366 1.033 RESID 38 (F): HA 5.611 5.611 5.092 0.519 RESID 38 (F): C 176.193 176.193 175.718 0.475 RESID 38 (F): CA 57.822 57.822 58.080 -0.258 RESID 38 (F): CB 41.772 41.772 39.370 2.402 RESID 39 (F): N 121.140 121.140 121.654 -0.514 RESID 39 (F): HA 5.665 5.665 5.178 0.487 RESID 39 (F): C 170.599 170.599 173.245 -2.646 RESID 39 (F): CA 55.882 55.882 55.111 0.771 RESID 39 (F): CB 44.802 44.802 41.992 2.810 RESID 40 (A): N 118.751 118.751 122.286 -3.535 RESID 40 (A): HA 4.700 4.700 4.448 0.252 RESID 40 (A): C 178.955 178.955 177.412 1.543 RESID 40 (A): CA 50.903 50.903 51.246 -0.343 RESID 40 (A): CB 23.212 23.212 20.014 3.198 RESID 41 (T): N 114.549 114.549 117.089 -2.540 RESID 41 (T): HA 3.962 3.962 4.141 -0.179 RESID 41 (T): C 174.103 174.103 174.330 -0.227 RESID 41 (T): CA 65.436 65.436 63.215 2.221 RESID 41 (T): CB 69.548 69.548 67.669 1.879 RESID 42 (N): N 114.680 114.680 119.743 -5.063 RESID 42 (N): HA 4.836 4.836 4.473 0.363 RESID 42 (N): C 174.368 174.368 174.689 -0.321 RESID 42 (N): CA 51.669 51.669 54.429 -2.760 RESID 42 (N): CB 37.433 37.433 36.721 0.712 RESID 43 (C): N 120.986 120.986 118.444 2.542 RESID 43 (C): HA 4.911 4.911 4.356 0.555 RESID 43 (C): C 174.842 174.842 174.737 0.105 RESID 43 (C): CA 57.422 57.422 61.020 -3.598 RESID 43 (C): CB 27.235 27.235 29.041 -1.806 RESID 44 (K): N 128.940 128.940 118.139 10.801 RESID 44 (K): HA 4.157 4.157 4.637 -0.480 RESID 44 (K): C 176.206 176.206 174.798 1.408 RESID 44 (K): CA 62.084 62.084 54.295 7.789 RESID 44 (K): CB 29.683 29.683 33.414 -3.731 RESID 45 (P): HA 4.393 4.393 4.602 -0.209 RESID 45 (P): C 178.595 178.595 176.531 2.064 RESID 45 (P): CA 66.743 66.743 63.457 3.286 RESID 45 (P): CB 31.915 31.915 29.905 2.010 RESID 46 (C): N 110.156 110.156 117.792 -7.636 RESID 46 (C): HA 4.141 4.141 4.375 -0.234 RESID 46 (C): C 176.624 176.624 175.464 1.160 RESID 46 (C): CA 62.413 62.413 59.357 3.056 RESID 46 (C): CB 28.616 28.616 27.912 0.704 RESID 47 (L): N 119.607 119.607 123.105 -3.498 RESID 47 (L): HA 4.037 4.037 4.436 -0.399 RESID 47 (L): C 179.949 179.949 176.823 3.126 RESID 47 (L): CA 57.560 57.560 54.627 2.933 RESID 47 (L): CB 40.141 40.141 39.387 0.754 RESID 48 (R): N 120.141 120.141 122.532 -2.391 RESID 48 (R): HA 4.060 4.060 4.103 -0.043 RESID 48 (R): C 178.718 178.718 178.559 0.159 RESID 48 (R): CA 59.030 59.030 58.691 0.339 RESID 48 (R): CB 29.563 29.563 29.764 -0.201 RESID 49 (E): N 120.590 120.590 120.638 -0.048 RESID 49 (E): HA 3.322 3.322 4.075 -0.753 RESID 49 (E): C 177.497 177.497 178.416 -0.919 RESID 49 (E): CA 59.449 59.449 59.167 0.282 RESID 49 (E): CB 26.739 26.739 28.136 -1.397 RESID 50 (L): N 116.601 116.601 122.273 -5.672 RESID 50 (L): HA 3.590 3.590 3.847 -0.257 RESID 50 (L): C 179.717 179.717 178.547 1.170 RESID 50 (L): CA 57.860 57.860 57.618 0.242 RESID 50 (L): CB 41.009 41.009 41.419 -0.410 RESID 51 (K): N 122.801 122.801 119.654 3.147 RESID 51 (K): HA 4.392 4.392 3.957 0.435 RESID 51 (K): C 177.296 177.296 178.758 -1.462 RESID 51 (K): CA 58.552 58.552 59.476 -0.924 RESID 51 (K): CB 32.238 32.238 32.466 -0.228 RESID 52 (A): N 123.142 123.142 121.711 1.431 RESID 52 (A): HA 4.076 4.076 4.276 -0.200 RESID 52 (A): C 181.819 181.819 179.937 1.882 RESID 52 (A): CA 55.114 55.114 54.723 0.391 RESID 52 (A): CB 17.495 17.495 18.481 -0.986 RESID 53 (I): N 115.928 115.928 118.371 -2.443 RESID 53 (I): HA 3.003 3.003 2.978 0.025 RESID 53 (I): C 176.831 176.831 177.943 -1.112 RESID 53 (I): CA 64.313 64.313 64.548 -0.235 RESID 53 (I): CB 38.145 38.145 37.274 0.871 RESID 54 (Q): N 122.246 122.246 117.273 4.973 RESID 54 (Q): HA 3.582 3.582 3.996 -0.414 RESID 54 (Q): C 178.015 178.015 177.806 0.209 RESID 54 (Q): CA 59.441 59.441 58.685 0.756 RESID 54 (Q): CB 27.434 27.434 28.652 -1.218 RESID 55 (E): N 114.946 114.946 116.839 -1.893 RESID 55 (E): HA 4.064 4.064 4.227 -0.163 RESID 55 (E): C 177.541 177.541 177.125 0.416 RESID 55 (E): CA 58.736 58.736 58.070 0.666 RESID 55 (E): CB 29.914 29.914 30.127 -0.213 RESID 56 (V): N 107.956 107.956 113.693 -5.737 RESID 56 (V): HA 4.623 4.623 4.856 -0.233 RESID 56 (V): C 175.949 175.949 175.958 -0.009 RESID 56 (V): CA 60.472 60.472 60.476 -0.004 RESID 56 (V): CB 33.482 33.482 31.631 1.851 RESID 57 (Y): N 124.202 124.202 124.248 -0.046 RESID 57 (Y): HA 3.647 3.647 3.857 -0.210 RESID 57 (Y): C 176.660 176.660 176.372 0.288 RESID 57 (Y): CA 60.783 60.783 63.161 -2.378 RESID 57 (Y): CB 38.649 38.649 38.372 0.277 RESID 58 (A): N 119.802 119.802 120.976 -1.174 RESID 58 (A): HA 4.088 4.088 3.913 0.175 RESID 58 (A): C 180.596 180.596 179.189 1.407 RESID 58 (A): CA 55.189 55.189 54.964 0.225 RESID 58 (A): CB 17.417 17.417 18.129 -0.712 RESID 59 (D): N 118.866 118.866 119.062 -0.196 RESID 59 (D): HA 4.505 4.505 4.415 0.090 RESID 59 (D): C 179.159 179.159 178.627 0.532 RESID 59 (D): CA 57.203 57.203 58.196 -0.993 RESID 59 (D): CB 39.640 39.640 40.600 -0.960 RESID 60 (W): N 121.893 121.893 119.072 2.821 RESID 60 (W): HA 4.473 4.473 4.458 0.015 RESID 60 (W): C 181.140 181.140 178.382 2.758 RESID 60 (W): CA 59.403 59.403 58.359 1.044 RESID 60 (W): CB 29.213 29.213 28.871 0.342 RESID 61 (Q): N 121.783 121.783 116.029 5.754 RESID 61 (Q): HA 3.835 3.835 4.121 -0.286 RESID 61 (Q): C 179.025 179.025 178.180 0.845 RESID 61 (Q): CA 60.916 60.916 57.353 3.563 RESID 61 (Q): CB 29.891 29.891 27.895 1.996 RESID 62 (D): N 121.548 121.548 121.140 0.408 RESID 62 (D): HA 4.355 4.355 4.473 -0.118 RESID 62 (D): C 177.472 177.472 176.582 0.890 RESID 62 (D): CA 57.449 57.449 56.727 0.722 RESID 62 (D): CB 41.009 41.009 41.414 -0.405 RESID 63 (E): N 115.417 115.417 116.589 -1.172 RESID 63 (E): HA 4.121 4.121 4.508 -0.387 RESID 63 (E): C 178.265 178.265 174.949 3.316 RESID 63 (E): CA 58.988 58.988 56.489 2.499 RESID 63 (E): CB 30.924 30.924 29.522 1.402 RESID 64 (T): N 103.005 103.005 116.770 -13.765 RESID 64 (T): HA 4.579 4.579 4.449 0.130 RESID 64 (T): C 175.048 175.048 174.219 0.829 RESID 64 (T): CA 62.248 62.248 61.978 0.270 RESID 64 (T): CB 73.620 73.620 70.832 2.788 RESID 65 (G): N 110.471 110.471 110.616 -0.145 RESID 65 (G): C 173.734 173.734 173.694 0.040 RESID 65 (G): CA 45.675 45.675 45.325 0.350 RESID 66 (V): N 119.619 119.619 119.376 0.243 RESID 66 (V): HA 4.160 4.160 4.460 -0.300 RESID 66 (V): C 170.844 170.844 174.729 -3.885 RESID 66 (V): CA 60.981 60.981 61.637 -0.656 RESID 66 (V): CB 31.653 31.653 32.634 -0.981 RESID 67 (R): N 120.403 120.403 127.145 -6.742 RESID 67 (R): HA 5.238 5.238 4.839 0.399 RESID 67 (R): C 173.220 173.220 174.952 -1.732 RESID 67 (R): CA 53.925 53.925 53.187 0.738 RESID 67 (R): CB 33.804 33.804 33.667 0.137 RESID 68 (L): N 126.577 126.577 120.977 5.600 RESID 68 (L): HA 5.459 5.459 4.994 0.465 RESID 68 (L): C 174.636 174.636 175.886 -1.250 RESID 68 (L): CA 54.601 54.601 53.675 0.927 RESID 68 (L): CB 45.216 45.216 43.340 1.876 RESID 69 (I): N 129.905 129.905 122.590 7.315 RESID 69 (I): HA 4.640 4.640 4.862 -0.222 RESID 69 (I): C 173.065 173.065 174.599 -1.534 RESID 69 (I): CA 60.414 60.414 59.849 0.565 RESID 69 (I): CB 40.067 40.067 39.309 0.757 RESID 70 (A): N 133.029 133.029 131.620 1.409 RESID 70 (A): HA 5.036 5.036 5.043 -0.007 RESID 70 (A): C 175.375 175.375 175.331 0.044 RESID 70 (A): CA 49.500 49.500 50.378 -0.878 RESID 70 (A): CB 19.405 19.405 20.823 -1.418 RESID 71 (V): N 123.813 123.813 125.945 -2.132 RESID 71 (V): HA 4.482 4.482 5.309 -0.827 RESID 71 (V): C 174.367 174.367 173.972 0.395 RESID 71 (V): CA 60.779 60.779 59.088 1.691 RESID 71 (V): CB 32.666 32.666 36.611 -3.945 RESID 72 (S): N 122.517 122.517 123.143 -0.626 RESID 72 (S): HA 3.865 3.865 4.465 -0.600 RESID 72 (S): C 176.426 176.426 176.085 0.341 RESID 72 (S): CA 56.172 56.172 56.553 -0.381 RESID 72 (S): CB 62.901 62.901 64.033 -1.132 RESID 73 (I): N 119.576 119.576 116.012 3.564 RESID 73 (I): HA 4.868 4.868 4.244 0.624 RESID 73 (I): C 176.271 176.271 176.224 0.047 RESID 73 (I): CA 60.100 60.100 62.489 -2.389 RESID 73 (I): CB 37.197 37.197 37.863 -0.666 RESID 74 (D): N 123.410 123.410 121.331 2.079 RESID 74 (D): HA 4.199 4.199 4.597 -0.398 RESID 74 (D): C 174.491 174.491 176.091 -1.600 RESID 74 (D): CA 55.760 55.760 54.472 1.288 RESID 74 (D): CB 41.437 41.437 42.353 -0.916 RESID 75 (E): N 120.980 120.980 117.689 3.291 RESID 75 (E): HA 4.682 4.682 4.767 -0.085 RESID 75 (E): C 177.980 177.980 178.250 -0.270 RESID 75 (E): CA 55.019 55.019 55.738 -0.719 RESID 75 (E): CB 32.472 32.472 31.531 0.941 RESID 76 (G): N 109.958 109.958 108.091 1.867 RESID 76 (G): C 177.210 177.210 175.892 1.318 RESID 76 (G): CA 46.652 46.652 47.532 -0.880 RESID 77 (Q): N 125.703 125.703 119.330 6.373 RESID 77 (Q): HA 4.196 4.196 4.118 0.078 RESID 77 (Q): C 178.298 178.298 178.093 0.205 RESID 77 (Q): CA 57.869 57.869 58.291 -0.422 RESID 77 (Q): CB 28.126 28.126 28.368 -0.242 RESID 78 (N): N 117.664 117.664 117.139 0.525 RESID 78 (N): HA 4.453 4.453 4.734 -0.281 RESID 78 (N): C 177.115 177.115 176.951 0.164 RESID 78 (N): CA 55.350 55.350 54.737 0.612 RESID 78 (N): CB 37.864 37.864 38.943 -1.079 RESID 79 (A): N 121.741 121.741 123.445 -1.704 RESID 79 (A): HA 3.891 3.891 4.208 -0.317 RESID 79 (A): C 179.621 179.621 178.951 0.670 RESID 79 (A): CA 54.769 54.769 54.010 0.759 RESID 79 (A): CB 18.206 18.206 17.957 0.249 RESID 80 (Q): N 114.342 114.342 117.872 -3.530 RESID 80 (Q): HA 4.210 4.210 4.108 0.102 RESID 80 (Q): C 176.696 176.696 177.452 -0.756 RESID 80 (Q): CA 57.253 57.253 58.405 -1.152 RESID 80 (Q): CB 28.322 28.322 27.997 0.325 RESID 81 (K): N 116.226 116.226 118.015 -1.789 RESID 81 (K): HA 4.180 4.180 4.423 -0.243 RESID 81 (K): C 177.722 177.722 177.712 0.010 RESID 81 (K): CA 56.848 56.848 55.785 1.062 RESID 81 (K): CB 33.048 33.048 32.469 0.579 RESID 82 (V): N 120.163 120.163 120.588 -0.425 RESID 82 (V): HA 3.397 3.397 3.808 -0.411 RESID 82 (V): C 176.247 176.247 177.574 -1.327 RESID 82 (V): CA 67.258 67.258 67.111 0.147 RESID 82 (V): CB 31.085 31.085 31.763 -0.678 RESID 83 (K): N 120.728 120.728 119.063 1.665 RESID 83 (K): HA 4.158 4.158 4.334 -0.176 RESID 83 (K): C 174.594 174.594 176.034 -1.440 RESID 83 (K): CA 61.809 61.809 61.033 0.776 RESID 83 (K): CB 30.317 30.317 29.924 0.393 RESID 84 (P): HA 4.350 4.350 4.257 0.093 RESID 84 (P): C 179.998 179.998 178.381 1.617 RESID 84 (P): CA 65.813 65.813 65.575 0.239 RESID 84 (P): CB 30.283 30.283 31.226 -0.943 RESID 85 (L): N 120.765 120.765 119.308 1.457 RESID 85 (L): HA 3.918 3.918 3.804 0.114 RESID 85 (L): C 177.888 177.888 178.475 -0.587 RESID 85 (L): CA 58.005 58.005 57.591 0.414 RESID 85 (L): CB 42.101 42.101 41.141 0.960 RESID 86 (A): N 123.670 123.670 121.571 2.099 RESID 86 (A): HA 2.743 2.743 3.760 -1.017 RESID 86 (A): C 179.728 179.728 179.140 0.588 RESID 86 (A): CA 54.774 54.774 55.358 -0.584 RESID 86 (A): CB 19.072 19.072 18.011 1.061 RESID 87 (D): N 117.639 117.639 118.548 -0.909 RESID 87 (D): HA 4.279 4.279 4.308 -0.029 RESID 87 (D): C 180.431 180.431 179.148 1.283 RESID 87 (D): CA 56.586 56.586 57.252 -0.666 RESID 87 (D): CB 39.823 39.823 40.701 -0.878 RESID 88 (G): N 108.238 108.238 108.107 0.131 RESID 88 (G): C 175.216 175.216 175.854 -0.638 RESID 88 (G): CA 46.250 46.250 46.593 -0.343 RESID 89 (N): N 115.573 115.573 117.786 -2.213 RESID 89 (N): HA 4.602 4.602 4.522 0.080 RESID 89 (N): C 175.372 175.372 174.729 0.643 RESID 89 (N): CA 53.360 53.360 52.889 0.471 RESID 89 (N): CB 39.822 39.822 38.518 1.304 RESID 90 (G): N 109.618 109.618 106.955 2.663 RESID 90 (G): C 175.095 175.095 174.816 0.279 RESID 90 (G): CA 46.265 46.265 45.348 0.917 RESID 91 (W): N 117.678 117.678 121.298 -3.620 RESID 91 (W): HA 4.209 4.209 4.287 -0.078 RESID 91 (W): C 178.091 178.091 175.523 2.568 RESID 91 (W): CA 55.748 55.748 53.545 2.203 RESID 91 (W): CB 30.235 30.235 27.406 2.829 RESID 92 (E): N 120.230 120.230 126.486 -6.256 RESID 92 (E): HA 4.563 4.563 4.112 0.451 RESID 92 (E): C 176.086 176.086 174.824 1.262 RESID 92 (E): CA 54.856 54.856 55.404 -0.548 RESID 92 (E): CB 29.863 29.863 28.752 1.111 RESID 93 (Y): N 118.809 118.809 119.150 -0.341 RESID 93 (Y): HA 4.594 4.594 4.725 -0.131 RESID 93 (Y): C 175.068 175.068 175.075 -0.007 RESID 93 (Y): CA 53.914 53.914 56.165 -2.251 RESID 93 (Y): CB 38.532 38.532 40.089 -1.557 RESID 94 (E): N 124.019 124.019 121.926 2.093 RESID 94 (E): HA 4.679 4.679 4.632 0.047 RESID 94 (E): C 175.143 175.143 174.727 0.416 RESID 94 (E): CA 56.550 56.550 55.731 0.819 RESID 94 (E): CB 30.023 30.023 30.891 -0.868 RESID 95 (V): N 128.400 128.400 123.678 4.722 RESID 95 (V): HA 5.525 5.525 4.935 0.590 RESID 95 (V): C 175.119 175.119 174.438 0.681 RESID 95 (V): CA 60.741 60.741 61.025 -0.284 RESID 95 (V): CB 32.775 32.775 33.767 -0.992 RESID 96 (L): N 123.598 123.598 124.929 -1.331 RESID 96 (L): HA 4.937 4.937 5.144 -0.207 RESID 96 (L): C 175.463 175.463 175.304 0.159 RESID 96 (L): CA 52.474 52.474 53.063 -0.589 RESID 96 (L): CB 44.256 44.256 46.063 -1.807 RESID 97 (L): N 121.684 121.684 123.072 -1.388 RESID 97 (L): HA 4.648 4.648 4.998 -0.350 RESID 97 (L): C 175.441 175.441 174.688 0.753 RESID 97 (L): CA 53.821 53.821 52.919 0.902 RESID 97 (L): CB 41.005 41.005 45.798 -4.793 RESID 98 (D): N 129.551 129.551 126.556 2.995 RESID 98 (D): HA 5.379 5.379 4.710 0.669 RESID 98 (D): C 179.146 179.146 175.272 3.874 RESID 98 (D): CA 52.501 52.501 53.737 -1.236 RESID 98 (D): CB 41.467 41.467 42.307 -0.840 RESID 99 (S): N 113.854 113.854 121.212 -7.358 RESID 99 (S): HA 4.478 4.478 4.653 -0.175 RESID 99 (S): C 174.906 174.906 175.663 -0.757 RESID 99 (S): CA 60.337 60.337 58.334 2.003 RESID 99 (S): CB 63.159 63.159 63.990 -0.832 RESID 100 (N): N 117.706 117.706 120.356 -2.650 RESID 100 (N): HA 5.128 5.128 4.641 0.487 RESID 100 (N): C 176.301 176.301 176.165 0.136 RESID 100 (N): CA 52.293 52.293 54.719 -2.426 RESID 100 (N): CB 40.019 40.019 39.545 0.474 RESID 101 (G): N 109.370 109.370 106.490 2.880 RESID 101 (G): C 173.961 173.961 174.570 -0.609 RESID 101 (G): CA 46.247 46.247 45.870 0.377 RESID 102 (D): N 120.408 120.408 120.027 0.381 RESID 102 (D): HA 4.358 4.358 4.603 -0.245 RESID 102 (D): C 179.226 179.226 176.919 2.307 RESID 102 (D): CA 57.949 57.949 54.387 3.562 RESID 102 (D): CB 41.956 41.956 40.792 1.164 RESID 103 (F): N 128.310 128.310 122.403 5.907 RESID 103 (F): HA 4.740 4.740 4.195 0.545 RESID 103 (F): C 177.159 177.159 176.541 0.618 RESID 103 (F): CA 58.179 58.179 61.882 -3.703 RESID 103 (F): CB 38.377 38.377 39.407 -1.030 RESID 104 (K): N 124.680 124.680 117.786 6.894 RESID 104 (K): HA 3.236 3.236 3.748 -0.512 RESID 104 (K): C 178.501 178.501 178.522 -0.021 RESID 104 (K): CA 59.627 59.627 59.406 0.221 RESID 104 (K): CB 31.783 31.783 31.778 0.005 RESID 105 (R): N 117.225 117.225 120.677 -3.452 RESID 105 (R): HA 4.161 4.161 3.978 0.183 RESID 105 (R): C 180.709 180.709 178.272 2.437 RESID 105 (R): CA 59.540 59.540 58.993 0.547 RESID 105 (R): CB 30.477 30.477 30.174 0.302 RESID 106 (A): N 123.074 123.074 122.370 0.704 RESID 106 (A): HA 4.147 4.147 4.056 0.091 RESID 106 (A): C 178.968 178.968 179.482 -0.514 RESID 106 (A): CA 54.594 54.594 54.496 0.098 RESID 106 (A): CB 18.287 18.287 18.582 -0.295 RESID 107 (M): N 113.426 113.426 114.275 -0.849 RESID 107 (M): HA 4.282 4.282 4.218 0.064 RESID 107 (M): C 174.904 174.904 175.685 -0.781 RESID 107 (M): CA 53.563 53.563 54.809 -1.246 RESID 107 (M): CB 31.370 31.370 32.011 -0.641 RESID 108 (N): N 117.106 117.106 117.280 -0.174 RESID 108 (N): HA 4.214 4.214 4.373 -0.159 RESID 108 (N): C 174.393 174.393 174.259 0.134 RESID 108 (N): CA 53.938 53.938 53.565 0.373 RESID 108 (N): CB 37.254 37.254 36.733 0.521 RESID 109 (V): N 119.651 119.651 118.591 1.060 RESID 109 (V): HA 3.726 3.726 3.772 -0.046 RESID 109 (V): C 175.377 175.377 175.129 0.248 RESID 109 (V): CA 62.727 62.727 63.669 -0.942 RESID 109 (V): CB 31.792 31.792 30.691 1.101 RESID 110 (S): N 122.808 122.808 122.889 -0.081 RESID 110 (S): HA 4.316 4.316 4.416 -0.100 RESID 110 (S): C 173.382 173.382 174.095 -0.713 RESID 110 (S): CA 57.741 57.741 59.355 -1.615 RESID 110 (S): CB 63.635 63.635 63.745 -0.110 RESID 111 (L): N 123.879 123.879 122.821 1.058 RESID 111 (L): HA 4.345 4.345 4.597 -0.252 RESID 111 (L): C 175.207 175.207 175.165 0.042 RESID 111 (L): CA 55.023 55.023 53.591 1.432 RESID 111 (L): CB 43.342 43.342 44.021 -0.679 RESID 112 (I): N 112.832 112.832 122.822 -9.990 RESID 112 (I): HA 4.614 4.614 4.546 0.068 RESID 112 (I): C 173.913 173.913 174.710 -0.797 RESID 112 (I): CA 57.945 57.945 58.537 -0.592 RESID 112 (I): CB 39.832 39.832 37.486 2.346 RESID 113 (P): HA 4.619 4.619 4.871 -0.252 RESID 113 (P): C 174.724 174.724 175.357 -0.633 RESID 113 (P): CA 62.974 62.974 61.853 1.121 RESID 113 (P): CB 35.464 35.464 33.039 2.425 RESID 114 (A): N 126.123 126.123 120.618 5.505 RESID 114 (A): HA 5.169 5.169 5.009 0.160 RESID 114 (A): C 175.133 175.133 175.924 -0.791 RESID 114 (A): CA 51.816 51.816 50.664 1.152 RESID 114 (A): CB 22.527 22.527 22.459 0.068 RESID 115 (V): N 121.347 121.347 120.921 0.426 RESID 115 (V): HA 5.587 5.587 5.378 0.209 RESID 115 (V): C 173.506 173.506 174.430 -0.924 RESID 115 (V): CA 60.027 60.027 60.554 -0.527 RESID 115 (V): CB 35.572 35.572 35.105 0.467 RESID 116 (F): N 122.258 122.258 125.930 -3.672 RESID 116 (F): HA 5.625 5.625 5.512 0.113 RESID 116 (F): C 175.842 175.842 175.056 0.786 RESID 116 (F): CA 55.997 55.997 56.423 -0.426 RESID 116 (F): CB 43.024 43.024 42.743 0.281 RESID 117 (I): N 119.538 119.538 123.548 -4.010 RESID 117 (I): HA 5.131 5.131 4.920 0.211 RESID 117 (I): C 174.029 174.029 175.185 -1.156 RESID 117 (I): CA 60.766 60.766 60.438 0.327 RESID 117 (I): CB 40.483 40.483 40.480 0.003 RESID 118 (V): N 128.664 128.664 127.036 1.628 RESID 118 (V): HA 5.015 5.015 4.664 0.351 RESID 118 (V): C 175.865 175.865 175.630 0.235 RESID 118 (V): CA 59.452 59.452 61.276 -1.824 RESID 118 (V): CB 34.291 34.291 33.315 0.976 RESID 119 (D): N 125.150 125.150 128.741 -3.591 RESID 119 (D): HA 4.425 4.425 4.642 -0.217 RESID 119 (D): C 177.927 177.927 177.952 -0.025 RESID 119 (D): CA 52.485 52.485 53.928 -1.443 RESID 119 (D): CB 41.767 41.767 43.206 -1.439 RESID 120 (G): N 105.476 105.476 109.935 -4.459 RESID 120 (G): C 173.647 173.647 175.798 -2.151 RESID 120 (G): CA 46.183 46.183 47.245 -1.062 RESID 121 (N): N 116.298 116.298 119.882 -3.584 RESID 121 (N): HA 4.928 4.928 4.493 0.435 RESID 121 (N): C 175.582 175.582 176.302 -0.720 RESID 121 (N): CA 52.432 52.432 53.739 -1.308 RESID 121 (N): CB 39.681 39.681 39.306 0.376 RESID 122 (G): N 108.324 108.324 106.670 1.654 RESID 122 (G): C 173.243 173.243 173.583 -0.340 RESID 122 (G): CA 45.825 45.825 45.348 0.477 RESID 123 (K): N 120.318 120.318 118.729 1.589 RESID 123 (K): HA 4.581 4.581 4.865 -0.284 RESID 123 (K): C 176.490 176.490 175.324 1.166 RESID 123 (K): CA 54.680 54.680 53.640 1.040 RESID 123 (K): CB 33.007 33.007 36.072 -3.066 RESID 124 (I): N 124.145 124.145 123.447 0.698 RESID 124 (I): HA 4.430 4.430 4.256 0.174 RESID 124 (I): C 177.303 177.303 176.648 0.655 RESID 124 (I): CA 62.482 62.482 63.253 -0.771 RESID 124 (I): CB 37.657 37.657 37.894 -0.237 RESID 125 (V): N 118.987 118.987 128.412 -9.425 RESID 125 (V): HA 4.653 4.653 4.221 0.432 RESID 125 (V): C 175.155 175.155 174.890 0.265 RESID 125 (V): CA 60.521 60.521 62.281 -1.760 RESID 125 (V): CB 32.977 32.977 34.000 -1.023 RESID 126 (Y): N 122.050 122.050 121.743 0.307 RESID 126 (Y): HA 4.816 4.816 4.728 0.088 RESID 126 (Y): C 172.978 172.978 172.898 0.080 RESID 126 (Y): CA 57.932 57.932 57.169 0.763 RESID 126 (Y): CB 42.882 42.882 41.210 1.672 RESID 127 (N): N 124.458 124.458 125.883 -1.425 RESID 127 (N): HA 5.155 5.155 4.735 0.420 RESID 127 (N): C 172.175 172.175 172.975 -0.800 RESID 127 (N): CA 51.828 51.828 51.896 -0.068 RESID 127 (N): CB 42.736 42.736 40.627 2.110 RESID 128 (H): N 119.649 119.649 123.233 -3.584 RESID 128 (H): HA 4.472 4.472 4.587 -0.115 RESID 128 (H): C 173.291 173.291 173.509 -0.218 RESID 128 (H): CA 55.948 55.948 55.647 0.301 RESID 128 (H): CB 32.510 32.510 32.641 -0.131 RESID 129 (T): N 123.076 123.076 119.951 3.125 RESID 129 (T): HA 5.040 5.040 4.246 0.794 RESID 129 (T): C 174.065 174.065 173.962 0.103 RESID 129 (T): CA 60.620 60.620 61.101 -0.481 RESID 129 (T): CB 70.615 70.615 68.892 1.723 RESID 130 (G): N 109.396 109.396 114.307 -4.911 RESID 130 (G): C 172.612 172.612 172.558 0.054 RESID 130 (G): CA 43.483 43.483 44.773 -1.290 RESID 131 (Y): N 118.589 118.589 119.856 -1.267 RESID 131 (Y): HA 4.931 4.931 5.013 -0.081 RESID 131 (Y): C 173.857 173.857 174.013 -0.156 RESID 131 (Y): CA 58.772 58.772 56.549 2.223 RESID 131 (Y): CB 41.992 41.992 40.641 1.351 RESID 132 (T): N 123.208 123.208 111.934 11.274 RESID 132 (T): HA 4.103 4.103 4.252 -0.149 RESID 132 (T): C 171.416 171.416 174.226 -2.810 RESID 132 (T): CA 59.561 59.561 61.404 -1.843 RESID 132 (T): CB 70.663 70.663 70.197 0.466 RESID 133 (E): N 123.118 123.118 121.152 1.966 RESID 133 (E): HA 3.809 3.809 4.610 -0.801 RESID 133 (E): C 177.347 177.347 176.219 1.128 RESID 133 (E): CA 58.737 58.737 56.050 2.687 RESID 133 (E): CB 29.157 29.157 31.862 -2.705 RESID 134 (G): N 114.665 114.665 111.380 3.285 RESID 134 (G): C 177.490 177.490 174.783 2.707 RESID 134 (G): CA 45.465 45.465 45.242 0.223 RESID 135 (G): N 110.541 110.541 107.418 3.123 RESID 135 (G): C 176.161 176.161 174.976 1.185 RESID 135 (G): CA 46.742 46.742 45.077 1.665 RESID 136 (E): N 123.528 123.528 121.446 2.082 RESID 136 (E): HA 4.413 4.413 3.919 0.494 RESID 136 (E): C 176.984 176.984 178.019 -1.035 RESID 136 (E): CA 58.956 58.956 58.853 0.103 RESID 136 (E): CB 27.378 27.378 28.548 -1.170 RESID 137 (A): N 124.957 124.957 121.586 3.371 RESID 137 (A): HA 4.289 4.289 4.041 0.248 RESID 137 (A): C 180.111 180.111 179.619 0.492 RESID 137 (A): CA 54.647 54.647 54.899 -0.252 RESID 137 (A): CB 18.355 18.355 18.233 0.121 RESID 138 (E): N 115.858 115.858 118.505 -2.647 RESID 138 (E): HA 3.891 3.891 3.886 0.005 RESID 138 (E): C 178.320 178.320 178.690 -0.370 RESID 138 (E): CA 58.320 58.320 58.544 -0.224 RESID 138 (E): CB 29.997 29.997 29.169 0.828 RESID 139 (L): N 115.828 115.828 120.363 -4.535 RESID 139 (L): HA 3.639 3.639 3.744 -0.105 RESID 139 (L): C 177.861 177.861 178.899 -1.038 RESID 139 (L): CA 56.736 56.736 58.059 -1.323 RESID 139 (L): CB 41.191 41.191 41.553 -0.362 RESID 140 (I): N 115.259 115.259 118.979 -3.720 RESID 140 (I): HA 3.446 3.446 3.154 0.292 RESID 140 (I): C 176.085 176.085 176.999 -0.914 RESID 140 (I): CA 58.843 58.843 63.202 -4.359 RESID 140 (I): CB 36.427 36.427 37.674 -1.247 RESID 141 (K): N 123.581 123.581 120.183 3.398 RESID 141 (K): HA 3.828 3.828 3.746 0.082 RESID 141 (K): C 178.695 178.695 178.701 -0.006 RESID 141 (K): CA 60.198 60.198 59.890 0.308 RESID 141 (K): CB 32.514 32.514 32.096 0.418 RESID 142 (K): N 117.930 117.930 118.536 -0.606 RESID 142 (K): HA 4.048 4.048 3.939 0.109 RESID 142 (K): C 178.607 178.607 179.013 -0.406 RESID 142 (K): CA 57.133 57.133 58.929 -1.796 RESID 142 (K): CB 30.271 30.271 32.084 -1.813 RESID 143 (V): N 118.802 118.802 119.532 -0.730 RESID 143 (V): HA 3.320 3.320 3.446 -0.126 RESID 143 (V): C 177.590 177.590 177.705 -0.115 RESID 143 (V): CA 67.448 67.448 66.674 0.774 RESID 143 (V): CB 31.302 31.302 31.019 0.283 RESID 144 (R): N 117.949 117.949 117.874 0.075 RESID 144 (R): HA 3.708 3.708 3.925 -0.217 RESID 144 (R): C 178.924 178.924 178.782 0.142 RESID 144 (R): CA 60.256 60.256 57.532 2.724 RESID 144 (R): CB 30.220 30.220 28.983 1.237 RESID 145 (E): N 118.177 118.177 120.024 -1.847 RESID 145 (E): HA 3.988 3.988 4.032 -0.044 RESID 145 (E): C 178.729 178.729 179.181 -0.452 RESID 145 (E): CA 58.947 58.947 58.963 -0.016 RESID 145 (E): CB 29.598 29.598 28.998 0.600 RESID 146 (L): N 118.405 118.405 119.204 -0.799 RESID 146 (L): HA 4.201 4.201 3.945 0.256 RESID 146 (L): C 179.613 179.613 179.270 0.343 RESID 146 (L): CA 56.875 56.875 57.630 -0.755 RESID 146 (L): CB 42.336 42.336 41.536 0.800 RESID 147 (V): N 114.804 114.804 118.604 -3.800 RESID 147 (V): HA 4.144 4.144 3.596 0.548 RESID 147 (V): C 177.093 177.093 178.220 -1.127 RESID 147 (V): CA 63.374 63.374 66.226 -2.852 RESID 147 (V): CB 32.008 32.008 31.448 0.560 RESID 148 (K): N 121.535 121.535 119.045 2.490 RESID 148 (K): HA 4.152 4.152 3.905 0.247 RESID 148 (K): C 177.623 177.623 177.255 0.368 RESID 148 (K): CA 57.966 57.966 58.823 -0.857 RESID 148 (K): CB 32.445 32.445 31.429 1.016 RESID 149 (E): N 119.742 119.742 118.843 0.899 RESID 149 (E): HA 4.235 4.235 3.910 0.325 RESID 149 (E): C 177.424 177.424 177.124 0.300 RESID 149 (E): CA 57.211 57.211 56.458 0.753 RESID 149 (E): CB 29.753 29.753 29.910 -0.157 RESID 150 (G): N 108.215 108.215 108.110 0.105 RESID 150 (G): C 174.247 174.247 173.725 0.522 RESID 150 (G): CA 45.477 45.477 44.469 1.008 RESID 151 (H): N 117.714 117.714 123.343 -5.629 RESID 151 (H): C 174.561 174.561 175.300 -0.739 RESID 151 (H): CA 55.467 55.467 56.374 -0.907 RESID 151 (H): CB 28.982 28.982 30.878 -1.896 RESID 155 (H): HA 4.652 4.652 4.484 0.168 RESID 155 (H): C 173.557 173.557 174.692 -1.135 RESID 155 (H): CA 55.602 55.602 57.888 -2.286 RESID 155 (H): CB 29.486 29.486 27.468 2.018 N HA C CA CB H RESID 6 (Y): -4.009 -0.350 -0.938 -0.618 -0.793 ----- RESID 7 (A): 5.741 -0.163 0.599 0.567 -0.253 ----- RESID 8 (Q): ----- 0.755 1.321 -1.889 3.060 ----- RESID 9 (L): -0.087 -0.341 0.130 1.544 -1.945 ----- RESID 10 (P): ----- 0.123 -0.992 -0.511 0.522 ----- RESID 11 (A): -0.377 -0.052 -2.117 0.050 0.981 ----- RESID 12 (V): 2.534 -0.026 -0.555 -0.382 -0.193 ----- RESID 13 (S): -0.014 0.396 -0.709 -0.165 0.707 ----- RESID 14 (L): -1.615 0.265 -0.576 -0.026 -0.579 ----- RESID 15 (K): 0.084 0.246 0.866 0.834 1.037 ----- RESID 16 (N): -4.766 0.871 1.201 -2.021 -0.072 ----- RESID 17 (I): -7.304 0.373 -1.218 -0.830 1.094 ----- RESID 18 (E): -1.068 0.296 -0.492 -0.750 0.305 ----- RESID 19 (G): -0.472 ----- 0.877 0.317 ----- ----- RESID 20 (K): 2.474 0.014 0.191 -0.276 -0.299 ----- RESID 21 (T): -1.922 0.035 -0.394 0.808 0.814 ----- RESID 22 (V): 5.345 -0.423 -0.346 1.266 0.465 ----- RESID 23 (Q): -1.670 0.078 1.273 -1.142 -1.102 ----- RESID 24 (T): -0.421 -0.502 -1.886 -0.298 -0.276 ----- RESID 25 (N): -5.695 -0.083 -0.402 -0.221 -2.441 ----- RESID 26 (K): 3.240 0.198 0.307 -0.665 -0.575 ----- RESID 27 (L): -2.085 -0.016 0.080 -0.637 -0.573 ----- RESID 28 (E): -6.142 0.010 -0.381 -0.113 -0.514 ----- RESID 29 (N): -3.086 0.124 -0.029 -2.147 -1.261 ----- RESID 30 (A): 5.193 -0.207 1.219 0.779 -1.236 ----- RESID 31 (G): -3.517 ----- 0.424 -0.272 ----- ----- RESID 32 (K): 0.775 0.015 -0.072 0.971 -2.439 ----- RESID 33 (P): ----- 0.288 -1.375 -0.164 0.643 ----- RESID 34 (M): -1.324 -0.080 -0.973 -0.556 0.162 ----- RESID 35 (I): 0.247 -0.305 -0.720 -0.465 0.374 ----- RESID 36 (I): -2.334 0.306 -0.607 -1.035 0.983 ----- RESID 37 (S): -1.567 0.278 0.250 -0.870 1.517 ----- RESID 38 (F): 1.033 0.519 0.475 -0.258 2.402 ----- RESID 39 (F): -0.514 0.487 -2.646 0.771 2.810 ----- RESID 40 (A): -3.535 0.252 1.543 -0.343 3.198 ----- RESID 41 (T): -2.540 -0.179 -0.227 2.221 1.879 ----- RESID 42 (N): -5.063 0.363 -0.321 -2.760 0.712 ----- RESID 43 (C): 2.542 0.555 0.105 -3.598 -1.806 ----- RESID 44 (K): 10.801 -0.480 1.408 7.789 -3.731 ----- RESID 45 (P): ----- -0.209 2.064 3.286 2.010 ----- RESID 46 (C): -7.636 -0.234 1.160 3.056 0.704 ----- RESID 47 (L): -3.498 -0.399 3.126 2.933 0.754 ----- RESID 48 (R): -2.391 -0.043 0.159 0.339 -0.201 ----- RESID 49 (E): -0.048 -0.753 -0.919 0.282 -1.397 ----- RESID 50 (L): -5.672 -0.257 1.170 0.242 -0.410 ----- RESID 51 (K): 3.147 0.435 -1.462 -0.924 -0.228 ----- RESID 52 (A): 1.431 -0.200 1.882 0.391 -0.986 ----- RESID 53 (I): -2.443 0.025 -1.112 -0.235 0.871 ----- RESID 54 (Q): 4.973 -0.414 0.209 0.756 -1.218 ----- RESID 55 (E): -1.893 -0.163 0.416 0.666 -0.213 ----- RESID 56 (V): -5.737 -0.233 -0.009 -0.004 1.851 ----- RESID 57 (Y): -0.046 -0.210 0.288 -2.378 0.277 ----- RESID 58 (A): -1.174 0.175 1.407 0.225 -0.712 ----- RESID 59 (D): -0.196 0.090 0.532 -0.993 -0.960 ----- RESID 60 (W): 2.821 0.015 2.758 1.044 0.342 ----- RESID 61 (Q): 5.754 -0.286 0.845 3.563 1.996 ----- RESID 62 (D): 0.408 -0.118 0.890 0.722 -0.405 ----- RESID 63 (E): -1.172 -0.387 3.316 2.499 1.402 ----- RESID 64 (T): -13.765 0.130 0.829 0.270 2.788 ----- RESID 65 (G): -0.145 ----- 0.040 0.350 ----- ----- RESID 66 (V): 0.243 -0.300 -3.885 -0.656 -0.981 ----- RESID 67 (R): -6.742 0.399 -1.732 0.738 0.137 ----- RESID 68 (L): 5.600 0.465 -1.250 0.927 1.876 ----- RESID 69 (I): 7.315 -0.222 -1.534 0.565 0.757 ----- RESID 70 (A): 1.409 -0.007 0.044 -0.878 -1.418 ----- RESID 71 (V): -2.132 -0.827 0.395 1.691 -3.945 ----- RESID 72 (S): -0.626 -0.600 0.341 -0.381 -1.132 ----- RESID 73 (I): 3.564 0.624 0.047 -2.389 -0.666 ----- RESID 74 (D): 2.079 -0.398 -1.600 1.288 -0.916 ----- RESID 75 (E): 3.291 -0.085 -0.270 -0.719 0.941 ----- RESID 76 (G): 1.867 ----- 1.318 -0.880 ----- ----- RESID 77 (Q): 6.373 0.078 0.205 -0.422 -0.242 ----- RESID 78 (N): 0.525 -0.281 0.164 0.612 -1.079 ----- RESID 79 (A): -1.704 -0.317 0.670 0.759 0.249 ----- RESID 80 (Q): -3.530 0.102 -0.756 -1.152 0.325 ----- RESID 81 (K): -1.789 -0.243 0.010 1.062 0.579 ----- RESID 82 (V): -0.425 -0.411 -1.327 0.147 -0.678 ----- RESID 83 (K): 1.665 -0.176 -1.440 0.776 0.393 ----- RESID 84 (P): ----- 0.093 1.617 0.239 -0.943 ----- RESID 85 (L): 1.457 0.114 -0.587 0.414 0.960 ----- RESID 86 (A): 2.099 -1.017 0.588 -0.584 1.061 ----- RESID 87 (D): -0.909 -0.029 1.283 -0.666 -0.878 ----- RESID 88 (G): 0.131 ----- -0.638 -0.343 ----- ----- RESID 89 (N): -2.213 0.080 0.643 0.471 1.304 ----- RESID 90 (G): 2.663 ----- 0.279 0.917 ----- ----- RESID 91 (W): -3.620 -0.078 2.568 2.203 2.829 ----- RESID 92 (E): -6.256 0.451 1.262 -0.548 1.111 ----- RESID 93 (Y): -0.341 -0.131 -0.007 -2.251 -1.557 ----- RESID 94 (E): 2.093 0.047 0.416 0.819 -0.868 ----- RESID 95 (V): 4.722 0.590 0.681 -0.284 -0.992 ----- RESID 96 (L): -1.331 -0.207 0.159 -0.589 -1.807 ----- RESID 97 (L): -1.388 -0.350 0.753 0.902 -4.793 ----- RESID 98 (D): 2.995 0.669 3.874 -1.236 -0.840 ----- RESID 99 (S): -7.358 -0.175 -0.757 2.003 -0.832 ----- RESID 100 (N): -2.650 0.487 0.136 -2.426 0.474 ----- RESID 101 (G): 2.880 ----- -0.609 0.377 ----- ----- RESID 102 (D): 0.381 -0.245 2.307 3.562 1.164 ----- RESID 103 (F): 5.907 0.545 0.618 -3.703 -1.030 ----- RESID 104 (K): 6.894 -0.512 -0.021 0.221 0.005 ----- RESID 105 (R): -3.452 0.183 2.437 0.547 0.302 ----- RESID 106 (A): 0.704 0.091 -0.514 0.098 -0.295 ----- RESID 107 (M): -0.849 0.064 -0.781 -1.246 -0.641 ----- RESID 108 (N): -0.174 -0.159 0.134 0.373 0.521 ----- RESID 109 (V): 1.060 -0.046 0.248 -0.942 1.101 ----- RESID 110 (S): -0.081 -0.100 -0.713 -1.615 -0.110 ----- RESID 111 (L): 1.058 -0.252 0.042 1.432 -0.679 ----- RESID 112 (I): -9.990 0.068 -0.797 -0.592 2.346 ----- RESID 113 (P): ----- -0.252 -0.633 1.121 2.425 ----- RESID 114 (A): 5.505 0.160 -0.791 1.152 0.068 ----- RESID 115 (V): 0.426 0.209 -0.924 -0.527 0.467 ----- RESID 116 (F): -3.672 0.113 0.786 -0.426 0.281 ----- RESID 117 (I): -4.010 0.211 -1.156 0.327 0.003 ----- RESID 118 (V): 1.628 0.351 0.235 -1.824 0.976 ----- RESID 119 (D): -3.591 -0.217 -0.025 -1.443 -1.439 ----- RESID 120 (G): -4.459 ----- -2.151 -1.062 ----- ----- RESID 121 (N): -3.584 0.435 -0.720 -1.308 0.376 ----- RESID 122 (G): 1.654 ----- -0.340 0.477 ----- ----- RESID 123 (K): 1.589 -0.284 1.166 1.040 -3.066 ----- RESID 124 (I): 0.698 0.174 0.655 -0.771 -0.237 ----- RESID 125 (V): -9.425 0.432 0.265 -1.760 -1.023 ----- RESID 126 (Y): 0.307 0.088 0.080 0.763 1.672 ----- RESID 127 (N): -1.425 0.420 -0.800 -0.068 2.110 ----- RESID 128 (H): -3.584 -0.115 -0.218 0.301 -0.131 ----- RESID 129 (T): 3.125 0.794 0.103 -0.481 1.723 ----- RESID 130 (G): -4.911 ----- 0.054 -1.290 ----- ----- RESID 131 (Y): -1.267 -0.081 -0.156 2.223 1.351 ----- RESID 132 (T): 11.274 -0.149 -2.810 -1.843 0.466 ----- RESID 133 (E): 1.966 -0.801 1.128 2.687 -2.705 ----- RESID 134 (G): 3.285 ----- 2.707 0.223 ----- ----- RESID 135 (G): 3.123 ----- 1.185 1.665 ----- ----- RESID 136 (E): 2.082 0.494 -1.035 0.103 -1.170 ----- RESID 137 (A): 3.371 0.248 0.492 -0.252 0.121 ----- RESID 138 (E): -2.647 0.005 -0.370 -0.224 0.828 ----- RESID 139 (L): -4.535 -0.105 -1.038 -1.323 -0.362 ----- RESID 140 (I): -3.720 0.292 -0.914 -4.359 -1.247 ----- RESID 141 (K): 3.398 0.082 -0.006 0.308 0.418 ----- RESID 142 (K): -0.606 0.109 -0.406 -1.796 -1.813 ----- RESID 143 (V): -0.730 -0.126 -0.115 0.774 0.283 ----- RESID 144 (R): 0.075 -0.217 0.142 2.724 1.237 ----- RESID 145 (E): -1.847 -0.044 -0.452 -0.016 0.600 ----- RESID 146 (L): -0.799 0.256 0.343 -0.755 0.800 ----- RESID 147 (V): -3.800 0.548 -1.127 -2.852 0.560 ----- RESID 148 (K): 2.490 0.247 0.368 -0.857 1.016 ----- RESID 149 (E): 0.899 0.325 0.300 0.753 -0.157 ----- RESID 150 (G): 0.105 ----- 0.522 1.008 ----- ----- RESID 151 (H): -5.629 ----- -0.739 -0.907 -1.896 ----- RESID 155 (H): ----- 0.168 -1.135 -2.286 2.018 ----- DATA CS_STAT_INFO N RMS: 3.820 ppm Count: 141 Average Difference: 0.400 +/- 3.812 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 147 Average Difference: -0.038 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 148 Average Difference: -0.059 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 148 Average Difference: 0.014 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 135 Average Difference: -0.055 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (T): N 114.941 114.941 115.243 -0.302 RESID 5 (T): HA 4.198 4.198 4.602 -0.404 RESID 5 (T): C 174.003 174.003 172.988 1.015 RESID 5 (T): CA 61.656 61.656 61.565 0.091 RESID 5 (T): CB 69.504 69.504 69.049 0.455 RESID 6 (Y): N 122.062 122.062 123.004 -0.942 RESID 6 (Y): HA 4.728 4.728 5.060 -0.332 RESID 6 (Y): C 175.518 175.518 176.904 -1.386 RESID 6 (Y): CA 57.113 57.113 58.840 -1.727 RESID 6 (Y): CB 39.272 39.272 39.513 -0.241 RESID 7 (A): N 124.450 124.450 118.762 5.688 RESID 7 (A): HA 4.423 4.423 4.539 -0.116 RESID 7 (A): C 176.982 176.982 176.284 0.698 RESID 7 (A): CA 52.262 52.262 51.587 0.676 RESID 7 (A): CB 19.732 19.732 19.811 -0.079 RESID 8 (Q): HA 4.696 4.696 3.967 0.729 RESID 8 (Q): C 175.508 175.508 174.092 1.416 RESID 8 (Q): CA 54.588 54.588 56.692 -2.104 RESID 8 (Q): CB 29.593 29.593 27.053 2.540 RESID 9 (L): N 122.487 122.487 120.382 2.105 RESID 9 (L): HA 4.474 4.474 4.839 -0.365 RESID 9 (L): C 174.640 174.640 174.976 -0.336 RESID 9 (L): CA 53.028 53.028 51.293 1.735 RESID 9 (L): CB 42.414 42.414 43.395 -0.981 RESID 10 (P): HA 4.472 4.472 4.399 0.073 RESID 10 (P): C 174.783 174.783 175.722 -0.939 RESID 10 (P): CA 62.210 62.210 62.531 -0.321 RESID 10 (P): CB 32.821 32.821 32.327 0.494 RESID 11 (A): N 124.416 124.416 123.533 0.883 RESID 11 (A): HA 4.224 4.224 4.318 -0.094 RESID 11 (A): C 174.909 174.909 177.022 -2.113 RESID 11 (A): CA 52.203 52.203 52.088 0.115 RESID 11 (A): CB 18.839 18.839 17.830 1.009 RESID 12 (V): N 125.077 125.077 122.747 2.330 RESID 12 (V): HA 4.223 4.223 4.350 -0.127 RESID 12 (V): C 174.158 174.158 174.989 -0.831 RESID 12 (V): CA 60.890 60.890 60.825 0.065 RESID 12 (V): CB 35.093 35.093 35.477 -0.384 RESID 13 (S): N 121.215 121.215 122.332 -1.117 RESID 13 (S): HA 5.237 5.237 4.766 0.471 RESID 13 (S): C 173.359 173.359 174.233 -0.874 RESID 13 (S): CA 57.182 57.182 57.934 -0.752 RESID 13 (S): CB 63.568 63.568 63.018 0.550 RESID 14 (L): N 125.354 125.354 124.520 0.834 RESID 14 (L): HA 4.894 4.894 4.602 0.292 RESID 14 (L): C 175.011 175.011 176.035 -1.024 RESID 14 (L): CA 53.484 53.484 53.364 0.120 RESID 14 (L): CB 44.239 44.239 44.936 -0.697 RESID 15 (K): N 118.560 118.560 119.041 -0.481 RESID 15 (K): HA 5.383 5.383 5.338 0.045 RESID 15 (K): C 176.965 176.965 176.534 0.431 RESID 15 (K): CA 54.561 54.561 53.599 0.962 RESID 15 (K): CB 35.204 35.204 34.040 1.164 RESID 16 (N): N 116.960 116.960 122.019 -5.059 RESID 16 (N): HA 5.680 5.680 4.995 0.685 RESID 16 (N): C 179.104 179.104 177.669 1.435 RESID 16 (N): CA 50.405 50.405 51.558 -1.153 RESID 16 (N): CB 40.083 40.083 39.747 0.336 RESID 17 (I): N 111.601 111.601 114.575 -2.974 RESID 17 (I): HA 4.190 4.190 3.887 0.303 RESID 17 (I): C 176.273 176.273 177.107 -0.834 RESID 17 (I): CA 64.251 64.251 64.491 -0.240 RESID 17 (I): CB 38.499 38.499 37.429 1.070 RESID 18 (E): N 118.992 118.992 120.597 -1.605 RESID 18 (E): HA 4.503 4.503 4.192 0.311 RESID 18 (E): C 176.758 176.758 177.091 -0.333 RESID 18 (E): CA 55.977 55.977 56.855 -0.878 RESID 18 (E): CB 29.435 29.435 29.639 -0.204 RESID 19 (G): N 107.086 107.086 107.409 -0.323 RESID 19 (G): C 174.212 174.212 173.479 0.733 RESID 19 (G): CA 45.220 45.220 44.955 0.265 RESID 20 (K): N 122.194 122.194 121.050 1.144 RESID 20 (K): HA 4.441 4.441 4.519 -0.077 RESID 20 (K): C 176.018 176.018 175.794 0.224 RESID 20 (K): CA 54.990 54.990 54.900 0.090 RESID 20 (K): CB 33.152 33.152 34.291 -1.139 RESID 21 (T): N 119.472 119.472 121.114 -1.642 RESID 21 (T): HA 4.480 4.480 4.747 -0.267 RESID 21 (T): C 173.994 173.994 174.269 -0.275 RESID 21 (T): CA 63.904 63.904 63.423 0.481 RESID 21 (T): CB 69.032 69.032 69.073 -0.041 RESID 22 (V): N 129.625 129.625 125.615 4.010 RESID 22 (V): HA 4.157 4.157 4.558 -0.401 RESID 22 (V): C 173.673 173.673 174.359 -0.686 RESID 22 (V): CA 61.070 61.070 59.729 1.341 RESID 22 (V): CB 35.139 35.139 33.945 1.194 RESID 23 (Q): N 123.684 123.684 126.206 -2.522 RESID 23 (Q): HA 5.055 5.055 5.087 -0.032 RESID 23 (Q): C 179.045 179.045 177.706 1.339 RESID 23 (Q): CA 53.588 53.588 55.057 -1.469 RESID 23 (Q): CB 29.296 29.296 29.884 -0.588 RESID 24 (T): N 117.201 117.201 118.263 -1.062 RESID 24 (T): HA 3.470 3.470 3.937 -0.467 RESID 24 (T): C 174.482 174.482 176.677 -2.195 RESID 24 (T): CA 65.770 65.770 65.966 -0.196 RESID 24 (T): CB 68.375 68.375 68.724 -0.349 RESID 25 (N): N 113.441 113.441 120.348 -6.907 RESID 25 (N): HA 4.501 4.501 4.594 -0.093 RESID 25 (N): C 174.968 174.968 175.994 -1.026 RESID 25 (N): CA 54.142 54.142 55.496 -1.354 RESID 25 (N): CB 35.940 35.940 38.346 -2.406 RESID 26 (K): N 118.724 118.724 117.139 1.585 RESID 26 (K): HA 4.321 4.321 4.537 -0.216 RESID 26 (K): C 176.470 176.470 176.717 -0.247 RESID 26 (K): CA 54.116 54.116 55.606 -1.490 RESID 26 (K): CB 31.801 31.801 32.284 -0.483 RESID 27 (L): N 122.384 122.384 124.326 -1.942 RESID 27 (L): HA 4.315 4.315 4.329 -0.014 RESID 27 (L): C 175.735 175.735 175.944 -0.209 RESID 27 (L): CA 55.190 55.190 55.356 -0.166 RESID 27 (L): CB 42.438 42.438 41.701 0.737 RESID 28 (E): N 118.714 118.714 123.249 -4.535 RESID 28 (E): HA 4.654 4.654 5.003 -0.349 RESID 28 (E): C 175.004 175.004 174.823 0.181 RESID 28 (E): CA 55.033 55.033 54.317 0.716 RESID 28 (E): CB 32.471 32.471 31.810 0.661 RESID 29 (N): N 118.958 118.958 120.386 -1.428 RESID 29 (N): HA 5.039 5.039 4.645 0.394 RESID 29 (N): C 175.106 175.106 175.274 -0.168 RESID 29 (N): CA 52.172 52.172 53.992 -1.820 RESID 29 (N): CB 39.065 39.065 40.436 -1.371 RESID 30 (A): N 122.943 122.943 119.834 3.109 RESID 30 (A): HA 4.118 4.118 4.369 -0.251 RESID 30 (A): C 177.089 177.089 176.327 0.762 RESID 30 (A): CA 53.000 53.000 52.569 0.431 RESID 30 (A): CB 17.193 17.193 18.466 -1.273 RESID 31 (G): N 104.221 104.221 105.160 -0.939 RESID 31 (G): C 174.353 174.353 173.633 0.720 RESID 31 (G): CA 45.678 45.678 45.563 0.115 RESID 32 (K): N 121.270 121.270 121.022 0.248 RESID 32 (K): HA 4.887 4.887 4.806 0.081 RESID 32 (K): C 174.197 174.197 174.837 -0.640 RESID 32 (K): CA 53.231 53.231 52.536 0.695 RESID 32 (K): CB 30.987 30.987 32.866 -1.879 RESID 33 (P): HA 4.676 4.676 4.387 0.289 RESID 33 (P): C 174.627 174.627 176.042 -1.415 RESID 33 (P): CA 63.060 63.060 62.772 0.288 RESID 33 (P): CB 32.887 32.887 32.735 0.152 RESID 34 (M): N 116.539 116.539 115.903 0.636 RESID 34 (M): HA 5.257 5.257 5.514 -0.257 RESID 34 (M): C 174.180 174.180 174.939 -0.759 RESID 34 (M): CA 54.260 54.260 54.855 -0.595 RESID 34 (M): CB 38.346 38.346 38.576 -0.230 RESID 35 (I): N 121.194 121.194 119.896 1.298 RESID 35 (I): HA 4.940 4.940 5.103 -0.163 RESID 35 (I): C 174.248 174.248 174.787 -0.539 RESID 35 (I): CA 59.828 59.828 60.289 -0.461 RESID 35 (I): CB 41.280 41.280 41.238 0.042 RESID 36 (I): N 127.373 127.373 128.889 -1.516 RESID 36 (I): HA 5.200 5.200 4.727 0.473 RESID 36 (I): C 175.165 175.165 175.428 -0.263 RESID 36 (I): CA 59.667 59.667 60.561 -0.894 RESID 36 (I): CB 40.323 40.323 39.494 0.829 RESID 37 (S): N 121.610 121.610 122.805 -1.195 RESID 37 (S): HA 5.641 5.641 5.452 0.189 RESID 37 (S): C 174.154 174.154 173.778 0.376 RESID 37 (S): CA 56.105 56.105 56.700 -0.595 RESID 37 (S): CB 65.770 65.770 64.390 1.380 RESID 38 (F): N 127.399 127.399 126.018 1.381 RESID 38 (F): HA 5.611 5.611 5.392 0.219 RESID 38 (F): C 176.193 176.193 175.539 0.654 RESID 38 (F): CA 57.822 57.822 57.608 0.214 RESID 38 (F): CB 41.772 41.772 40.056 1.716 RESID 39 (F): N 121.140 121.140 122.483 -1.343 RESID 39 (F): HA 5.665 5.665 5.108 0.557 RESID 39 (F): C 170.599 170.599 173.068 -2.469 RESID 39 (F): CA 55.882 55.882 55.539 0.343 RESID 39 (F): CB 44.802 44.802 41.307 3.494 RESID 40 (A): N 118.751 118.751 122.639 -3.888 RESID 40 (A): HA 4.700 4.700 4.660 0.040 RESID 40 (A): C 178.955 178.955 178.169 0.786 RESID 40 (A): CA 50.903 50.903 50.905 -0.002 RESID 40 (A): CB 23.212 23.212 21.102 2.110 RESID 41 (T): N 114.549 114.549 110.904 3.645 RESID 41 (T): HA 3.962 3.962 4.142 -0.180 RESID 41 (T): C 174.103 174.103 175.503 -1.400 RESID 41 (T): CA 65.436 65.436 64.655 0.781 RESID 41 (T): CB 69.548 69.548 69.005 0.543 RESID 42 (N): N 114.680 114.680 120.672 -5.992 RESID 42 (N): HA 4.836 4.836 4.874 -0.038 RESID 42 (N): C 174.368 174.368 174.338 0.030 RESID 42 (N): CA 51.669 51.669 51.774 -0.105 RESID 42 (N): CB 37.433 37.433 38.209 -0.776 RESID 43 (C): N 120.986 120.986 123.010 -2.024 RESID 43 (C): HA 4.911 4.911 4.626 0.285 RESID 43 (C): C 174.842 174.842 175.495 -0.653 RESID 43 (C): CA 57.422 57.422 58.535 -1.113 RESID 43 (C): CB 27.235 27.235 28.844 -1.609 RESID 44 (K): N 128.940 128.940 126.088 2.852 RESID 44 (K): HA 4.157 4.157 4.517 -0.360 RESID 44 (K): C 176.206 176.206 175.935 0.271 RESID 44 (K): CA 62.084 62.084 57.137 4.947 RESID 44 (K): CB 29.683 29.683 31.522 -1.839 RESID 45 (P): HA 4.393 4.393 4.691 -0.298 RESID 45 (P): C 178.595 178.595 176.014 2.581 RESID 45 (P): CA 66.743 66.743 63.102 3.641 RESID 45 (P): CB 31.915 31.915 31.524 0.391 RESID 46 (C): N 110.156 110.156 113.698 -3.542 RESID 46 (C): HA 4.141 4.141 4.178 -0.037 RESID 46 (C): C 176.624 176.624 173.446 3.178 RESID 46 (C): CA 62.413 62.413 59.333 3.080 RESID 46 (C): CB 28.616 28.616 26.225 2.391 RESID 47 (L): N 119.607 119.607 114.971 4.636 RESID 47 (L): HA 4.037 4.037 3.993 0.044 RESID 47 (L): C 179.949 179.949 177.831 2.118 RESID 47 (L): CA 57.560 57.560 55.144 2.416 RESID 47 (L): CB 40.141 40.141 40.942 -0.801 RESID 48 (R): N 120.141 120.141 121.914 -1.773 RESID 48 (R): HA 4.060 4.060 4.009 0.051 RESID 48 (R): C 178.718 178.718 178.497 0.221 RESID 48 (R): CA 59.030 59.030 59.001 0.029 RESID 48 (R): CB 29.563 29.563 30.086 -0.523 RESID 49 (E): N 120.590 120.590 119.868 0.722 RESID 49 (E): HA 3.322 3.322 4.034 -0.712 RESID 49 (E): C 177.497 177.497 178.346 -0.849 RESID 49 (E): CA 59.449 59.449 59.097 0.352 RESID 49 (E): CB 26.739 26.739 28.062 -1.323 RESID 50 (L): N 116.601 116.601 122.377 -5.776 RESID 50 (L): HA 3.590 3.590 3.807 -0.217 RESID 50 (L): C 179.717 179.717 178.732 0.985 RESID 50 (L): CA 57.860 57.860 57.640 0.220 RESID 50 (L): CB 41.009 41.009 41.433 -0.424 RESID 51 (K): N 122.801 122.801 119.490 3.311 RESID 51 (K): HA 4.392 4.392 3.920 0.472 RESID 51 (K): C 177.296 177.296 178.651 -1.355 RESID 51 (K): CA 58.552 58.552 59.853 -1.301 RESID 51 (K): CB 32.238 32.238 32.442 -0.204 RESID 52 (A): N 123.142 123.142 122.210 0.932 RESID 52 (A): HA 4.076 4.076 4.115 -0.039 RESID 52 (A): C 181.819 181.819 179.988 1.831 RESID 52 (A): CA 55.114 55.114 54.799 0.315 RESID 52 (A): CB 17.495 17.495 18.469 -0.974 RESID 53 (I): N 115.928 115.928 118.294 -2.366 RESID 53 (I): HA 3.003 3.003 2.962 0.041 RESID 53 (I): C 176.831 176.831 177.320 -0.489 RESID 53 (I): CA 64.313 64.313 64.547 -0.234 RESID 53 (I): CB 38.145 38.145 37.204 0.941 RESID 54 (Q): N 122.246 122.246 118.381 3.865 RESID 54 (Q): HA 3.582 3.582 4.003 -0.421 RESID 54 (Q): C 178.015 178.015 179.093 -1.078 RESID 54 (Q): CA 59.441 59.441 58.912 0.529 RESID 54 (Q): CB 27.434 27.434 28.709 -1.275 RESID 55 (E): N 114.946 114.946 119.094 -4.148 RESID 55 (E): HA 4.064 4.064 4.133 -0.069 RESID 55 (E): C 177.541 177.541 178.282 -0.741 RESID 55 (E): CA 58.736 58.736 58.905 -0.169 RESID 55 (E): CB 29.914 29.914 30.104 -0.190 RESID 56 (V): N 107.956 107.956 111.938 -3.982 RESID 56 (V): HA 4.623 4.623 4.361 0.262 RESID 56 (V): C 175.949 175.949 175.153 0.796 RESID 56 (V): CA 60.472 60.472 60.114 0.358 RESID 56 (V): CB 33.482 33.482 30.666 2.817 RESID 57 (Y): N 124.202 124.202 123.768 0.434 RESID 57 (Y): HA 3.647 3.647 3.749 -0.102 RESID 57 (Y): C 176.660 176.660 176.874 -0.214 RESID 57 (Y): CA 60.783 60.783 62.780 -1.997 RESID 57 (Y): CB 38.649 38.649 38.404 0.245 RESID 58 (A): N 119.802 119.802 120.462 -0.660 RESID 58 (A): HA 4.088 4.088 3.936 0.152 RESID 58 (A): C 180.596 180.596 179.487 1.109 RESID 58 (A): CA 55.189 55.189 55.236 -0.047 RESID 58 (A): CB 17.417 17.417 17.971 -0.554 RESID 59 (D): N 118.866 118.866 119.339 -0.473 RESID 59 (D): HA 4.505 4.505 4.490 0.015 RESID 59 (D): C 179.159 179.159 178.297 0.862 RESID 59 (D): CA 57.203 57.203 58.135 -0.932 RESID 59 (D): CB 39.640 39.640 40.836 -1.196 RESID 60 (W): N 121.893 121.893 118.633 3.260 RESID 60 (W): HA 4.473 4.473 4.462 0.011 RESID 60 (W): C 181.140 181.140 178.743 2.397 RESID 60 (W): CA 59.403 59.403 57.515 1.888 RESID 60 (W): CB 29.213 29.213 28.620 0.593 RESID 61 (Q): N 121.783 121.783 117.208 4.575 RESID 61 (Q): HA 3.835 3.835 4.085 -0.250 RESID 61 (Q): C 179.025 179.025 177.809 1.216 RESID 61 (Q): CA 60.916 60.916 57.422 3.494 RESID 61 (Q): CB 29.891 29.891 27.761 2.130 RESID 62 (D): N 121.548 121.548 119.631 1.917 RESID 62 (D): HA 4.355 4.355 4.399 -0.044 RESID 62 (D): C 177.472 177.472 177.210 0.262 RESID 62 (D): CA 57.449 57.449 56.761 0.688 RESID 62 (D): CB 41.009 41.009 41.305 -0.296 RESID 63 (E): N 115.417 115.417 114.204 1.213 RESID 63 (E): HA 4.121 4.121 4.398 -0.277 RESID 63 (E): C 178.265 178.265 178.029 0.236 RESID 63 (E): CA 58.988 58.988 56.770 2.218 RESID 63 (E): CB 30.924 30.924 30.860 0.064 RESID 64 (T): N 103.005 103.005 115.930 -12.925 RESID 64 (T): HA 4.579 4.579 4.179 0.400 RESID 64 (T): C 175.048 175.048 175.730 -0.682 RESID 64 (T): CA 62.248 62.248 64.626 -2.377 RESID 64 (T): CB 73.620 73.620 69.251 4.369 RESID 65 (G): N 110.471 110.471 110.943 -0.472 RESID 65 (G): C 173.734 173.734 173.430 0.304 RESID 65 (G): CA 45.675 45.675 45.527 0.148 RESID 66 (V): N 119.619 119.619 118.513 1.106 RESID 66 (V): HA 4.160 4.160 4.424 -0.264 RESID 66 (V): C 170.844 170.844 175.611 -4.767 RESID 66 (V): CA 60.981 60.981 61.545 -0.564 RESID 66 (V): CB 31.653 31.653 32.905 -1.252 RESID 67 (R): N 120.403 120.403 127.958 -7.555 RESID 67 (R): HA 5.238 5.238 4.760 0.478 RESID 67 (R): C 173.220 173.220 175.280 -2.060 RESID 67 (R): CA 53.925 53.925 53.947 -0.022 RESID 67 (R): CB 33.804 33.804 32.845 0.959 RESID 68 (L): N 126.577 126.577 120.257 6.320 RESID 68 (L): HA 5.459 5.459 5.142 0.317 RESID 68 (L): C 174.636 174.636 175.881 -1.245 RESID 68 (L): CA 54.601 54.601 53.455 1.146 RESID 68 (L): CB 45.216 45.216 44.030 1.186 RESID 69 (I): N 129.905 129.905 120.525 9.380 RESID 69 (I): HA 4.640 4.640 4.712 -0.072 RESID 69 (I): C 173.065 173.065 174.267 -1.202 RESID 69 (I): CA 60.414 60.414 59.967 0.447 RESID 69 (I): CB 40.067 40.067 40.116 -0.049 RESID 70 (A): N 133.029 133.029 131.760 1.269 RESID 70 (A): HA 5.036 5.036 4.810 0.226 RESID 70 (A): C 175.375 175.375 175.443 -0.068 RESID 70 (A): CA 49.500 49.500 50.766 -1.266 RESID 70 (A): CB 19.405 19.405 20.261 -0.856 RESID 71 (V): N 123.813 123.813 126.009 -2.196 RESID 71 (V): HA 4.482 4.482 5.007 -0.525 RESID 71 (V): C 174.367 174.367 174.034 0.333 RESID 71 (V): CA 60.779 60.779 59.363 1.416 RESID 71 (V): CB 32.666 32.666 35.157 -2.491 RESID 72 (S): N 122.517 122.517 123.711 -1.194 RESID 72 (S): HA 3.865 3.865 4.534 -0.669 RESID 72 (S): C 176.426 176.426 176.458 -0.032 RESID 72 (S): CA 56.172 56.172 56.562 -0.390 RESID 72 (S): CB 62.901 62.901 63.861 -0.960 RESID 73 (I): N 119.576 119.576 122.381 -2.805 RESID 73 (I): HA 4.868 4.868 4.291 0.577 RESID 73 (I): C 176.271 176.271 175.502 0.769 RESID 73 (I): CA 60.100 60.100 62.032 -1.932 RESID 73 (I): CB 37.197 37.197 38.019 -0.822 RESID 74 (D): N 123.410 123.410 120.691 2.719 RESID 74 (D): HA 4.199 4.199 4.739 -0.540 RESID 74 (D): C 174.491 174.491 175.425 -0.934 RESID 74 (D): CA 55.760 55.760 53.795 1.965 RESID 74 (D): CB 41.437 41.437 43.268 -1.831 RESID 75 (E): N 120.980 120.980 117.638 3.342 RESID 75 (E): HA 4.682 4.682 4.853 -0.171 RESID 75 (E): C 177.980 177.980 178.245 -0.265 RESID 75 (E): CA 55.019 55.019 55.535 -0.516 RESID 75 (E): CB 32.472 32.472 31.083 1.389 RESID 76 (G): N 109.958 109.958 107.386 2.572 RESID 76 (G): C 177.210 177.210 176.057 1.153 RESID 76 (G): CA 46.652 46.652 47.179 -0.527 RESID 77 (Q): N 125.703 125.703 119.937 5.766 RESID 77 (Q): HA 4.196 4.196 4.042 0.154 RESID 77 (Q): C 178.298 178.298 177.095 1.203 RESID 77 (Q): CA 57.869 57.869 58.847 -0.978 RESID 77 (Q): CB 28.126 28.126 28.366 -0.240 RESID 78 (N): N 117.664 117.664 115.977 1.687 RESID 78 (N): HA 4.453 4.453 4.778 -0.325 RESID 78 (N): C 177.115 177.115 177.259 -0.144 RESID 78 (N): CA 55.350 55.350 54.700 0.650 RESID 78 (N): CB 37.864 37.864 39.266 -1.402 RESID 79 (A): N 121.741 121.741 122.963 -1.222 RESID 79 (A): HA 3.891 3.891 4.324 -0.433 RESID 79 (A): C 179.621 179.621 178.904 0.717 RESID 79 (A): CA 54.769 54.769 53.644 1.125 RESID 79 (A): CB 18.206 18.206 18.292 -0.086 RESID 80 (Q): N 114.342 114.342 117.876 -3.534 RESID 80 (Q): HA 4.210 4.210 4.128 0.082 RESID 80 (Q): C 176.696 176.696 177.305 -0.609 RESID 80 (Q): CA 57.253 57.253 58.182 -0.929 RESID 80 (Q): CB 28.322 28.322 27.993 0.329 RESID 81 (K): N 116.226 116.226 118.382 -2.156 RESID 81 (K): HA 4.180 4.180 4.323 -0.143 RESID 81 (K): C 177.722 177.722 177.677 0.045 RESID 81 (K): CA 56.848 56.848 57.651 -0.803 RESID 81 (K): CB 33.048 33.048 32.786 0.262 RESID 82 (V): N 120.163 120.163 120.231 -0.068 RESID 82 (V): HA 3.397 3.397 3.803 -0.406 RESID 82 (V): C 176.247 176.247 177.714 -1.467 RESID 82 (V): CA 67.258 67.258 67.307 -0.049 RESID 82 (V): CB 31.085 31.085 31.858 -0.773 RESID 83 (K): N 120.728 120.728 119.010 1.718 RESID 83 (K): HA 4.158 4.158 4.289 -0.131 RESID 83 (K): C 174.594 174.594 175.638 -1.044 RESID 83 (K): CA 61.809 61.809 61.949 -0.140 RESID 83 (K): CB 30.317 30.317 30.494 -0.177 RESID 84 (P): HA 4.350 4.350 4.205 0.145 RESID 84 (P): C 179.998 179.998 178.423 1.575 RESID 84 (P): CA 65.813 65.813 65.613 0.200 RESID 84 (P): CB 30.283 30.283 31.173 -0.890 RESID 85 (L): N 120.765 120.765 119.163 1.602 RESID 85 (L): HA 3.918 3.918 3.744 0.174 RESID 85 (L): C 177.888 177.888 178.277 -0.389 RESID 85 (L): CA 58.005 58.005 57.464 0.541 RESID 85 (L): CB 42.101 42.101 40.775 1.326 RESID 86 (A): N 123.670 123.670 121.715 1.955 RESID 86 (A): HA 2.743 2.743 3.355 -0.612 RESID 86 (A): C 179.728 179.728 179.231 0.497 RESID 86 (A): CA 54.774 54.774 55.193 -0.419 RESID 86 (A): CB 19.072 19.072 17.896 1.176 RESID 87 (D): N 117.639 117.639 118.356 -0.717 RESID 87 (D): HA 4.279 4.279 4.298 -0.019 RESID 87 (D): C 180.431 180.431 178.798 1.633 RESID 87 (D): CA 56.586 56.586 56.827 -0.241 RESID 87 (D): CB 39.823 39.823 40.703 -0.880 RESID 88 (G): N 108.238 108.238 107.802 0.436 RESID 88 (G): C 175.216 175.216 176.099 -0.883 RESID 88 (G): CA 46.250 46.250 46.511 -0.261 RESID 89 (N): N 115.573 115.573 119.408 -3.835 RESID 89 (N): HA 4.602 4.602 4.517 0.085 RESID 89 (N): C 175.372 175.372 175.901 -0.529 RESID 89 (N): CA 53.360 53.360 53.214 0.146 RESID 89 (N): CB 39.822 39.822 38.779 1.043 RESID 90 (G): N 109.618 109.618 106.158 3.460 RESID 90 (G): C 175.095 175.095 173.925 1.170 RESID 90 (G): CA 46.265 46.265 44.559 1.706 RESID 91 (W): N 117.678 117.678 121.695 -4.017 RESID 91 (W): HA 4.209 4.209 4.060 0.149 RESID 91 (W): C 178.091 178.091 176.073 2.018 RESID 91 (W): CA 55.748 55.748 53.931 1.817 RESID 91 (W): CB 30.235 30.235 28.106 2.129 RESID 92 (E): N 120.230 120.230 126.014 -5.784 RESID 92 (E): HA 4.563 4.563 4.136 0.427 RESID 92 (E): C 176.086 176.086 174.752 1.334 RESID 92 (E): CA 54.856 54.856 55.163 -0.307 RESID 92 (E): CB 29.863 29.863 27.521 2.342 RESID 93 (Y): N 118.809 118.809 114.560 4.249 RESID 93 (Y): HA 4.594 4.594 4.648 -0.054 RESID 93 (Y): C 175.068 175.068 174.557 0.511 RESID 93 (Y): CA 53.914 53.914 55.975 -2.061 RESID 93 (Y): CB 38.532 38.532 39.265 -0.733 RESID 94 (E): N 124.019 124.019 121.124 2.895 RESID 94 (E): HA 4.679 4.679 4.572 0.107 RESID 94 (E): C 175.143 175.143 175.264 -0.121 RESID 94 (E): CA 56.550 56.550 55.868 0.681 RESID 94 (E): CB 30.023 30.023 30.817 -0.794 RESID 95 (V): N 128.400 128.400 123.461 4.939 RESID 95 (V): HA 5.525 5.525 5.015 0.510 RESID 95 (V): C 175.119 175.119 175.082 0.037 RESID 95 (V): CA 60.741 60.741 61.137 -0.396 RESID 95 (V): CB 32.775 32.775 33.681 -0.906 RESID 96 (L): N 123.598 123.598 127.096 -3.498 RESID 96 (L): HA 4.937 4.937 5.038 -0.101 RESID 96 (L): C 175.463 175.463 174.881 0.582 RESID 96 (L): CA 52.474 52.474 53.645 -1.171 RESID 96 (L): CB 44.256 44.256 45.398 -1.142 RESID 97 (L): N 121.684 121.684 124.507 -2.823 RESID 97 (L): HA 4.648 4.648 4.679 -0.031 RESID 97 (L): C 175.441 175.441 174.389 1.052 RESID 97 (L): CA 53.821 53.821 53.812 0.009 RESID 97 (L): CB 41.005 41.005 44.429 -3.424 RESID 98 (D): N 129.551 129.551 126.756 2.795 RESID 98 (D): HA 5.379 5.379 4.817 0.562 RESID 98 (D): C 179.146 179.146 175.674 3.472 RESID 98 (D): CA 52.501 52.501 53.701 -1.200 RESID 98 (D): CB 41.467 41.467 43.318 -1.851 RESID 99 (S): N 113.854 113.854 121.738 -7.884 RESID 99 (S): HA 4.478 4.478 4.752 -0.274 RESID 99 (S): C 174.906 174.906 174.307 0.599 RESID 99 (S): CA 60.337 60.337 58.600 1.737 RESID 99 (S): CB 63.159 63.159 64.043 -0.884 RESID 100 (N): N 117.706 117.706 119.413 -1.707 RESID 100 (N): HA 5.128 5.128 4.889 0.239 RESID 100 (N): C 176.301 176.301 176.376 -0.075 RESID 100 (N): CA 52.293 52.293 54.722 -2.429 RESID 100 (N): CB 40.019 40.019 39.683 0.336 RESID 101 (G): N 109.370 109.370 107.489 1.881 RESID 101 (G): C 173.961 173.961 174.632 -0.671 RESID 101 (G): CA 46.247 46.247 46.101 0.146 RESID 102 (D): N 120.408 120.408 119.946 0.462 RESID 102 (D): HA 4.358 4.358 4.459 -0.101 RESID 102 (D): C 179.226 179.226 177.418 1.808 RESID 102 (D): CA 57.949 57.949 55.681 2.268 RESID 102 (D): CB 41.956 41.956 40.648 1.308 RESID 103 (F): N 128.310 128.310 121.747 6.563 RESID 103 (F): HA 4.740 4.740 4.105 0.635 RESID 103 (F): C 177.159 177.159 176.944 0.215 RESID 103 (F): CA 58.179 58.179 62.179 -4.000 RESID 103 (F): CB 38.377 38.377 39.277 -0.900 RESID 104 (K): N 124.680 124.680 118.418 6.262 RESID 104 (K): HA 3.236 3.236 3.795 -0.559 RESID 104 (K): C 178.501 178.501 179.037 -0.536 RESID 104 (K): CA 59.627 59.627 59.731 -0.104 RESID 104 (K): CB 31.783 31.783 31.774 0.009 RESID 105 (R): N 117.225 117.225 118.472 -1.247 RESID 105 (R): HA 4.161 4.161 3.989 0.172 RESID 105 (R): C 180.709 180.709 178.426 2.283 RESID 105 (R): CA 59.540 59.540 58.903 0.638 RESID 105 (R): CB 30.477 30.477 30.183 0.294 RESID 106 (A): N 123.074 123.074 122.497 0.577 RESID 106 (A): HA 4.147 4.147 4.036 0.111 RESID 106 (A): C 178.968 178.968 179.067 -0.099 RESID 106 (A): CA 54.594 54.594 54.558 0.036 RESID 106 (A): CB 18.287 18.287 18.580 -0.293 RESID 107 (M): N 113.426 113.426 113.954 -0.528 RESID 107 (M): HA 4.282 4.282 4.307 -0.025 RESID 107 (M): C 174.904 174.904 175.462 -0.558 RESID 107 (M): CA 53.563 53.563 53.755 -0.192 RESID 107 (M): CB 31.370 31.370 32.043 -0.673 RESID 108 (N): N 117.106 117.106 117.855 -0.749 RESID 108 (N): HA 4.214 4.214 4.390 -0.176 RESID 108 (N): C 174.393 174.393 174.450 -0.057 RESID 108 (N): CA 53.938 53.938 53.447 0.491 RESID 108 (N): CB 37.254 37.254 37.029 0.225 RESID 109 (V): N 119.651 119.651 121.152 -1.501 RESID 109 (V): HA 3.726 3.726 3.973 -0.247 RESID 109 (V): C 175.377 175.377 175.916 -0.539 RESID 109 (V): CA 62.727 62.727 63.053 -0.326 RESID 109 (V): CB 31.792 31.792 30.506 1.286 RESID 110 (S): N 122.808 122.808 122.542 0.266 RESID 110 (S): HA 4.316 4.316 4.315 0.001 RESID 110 (S): C 173.382 173.382 174.261 -0.879 RESID 110 (S): CA 57.741 57.741 60.165 -2.424 RESID 110 (S): CB 63.635 63.635 63.575 0.060 RESID 111 (L): N 123.879 123.879 122.225 1.654 RESID 111 (L): HA 4.345 4.345 4.522 -0.177 RESID 111 (L): C 175.207 175.207 174.745 0.462 RESID 111 (L): CA 55.023 55.023 54.047 0.976 RESID 111 (L): CB 43.342 43.342 44.727 -1.385 RESID 112 (I): N 112.832 112.832 119.287 -6.455 RESID 112 (I): HA 4.614 4.614 4.591 0.023 RESID 112 (I): C 173.913 173.913 174.381 -0.468 RESID 112 (I): CA 57.945 57.945 57.584 0.361 RESID 112 (I): CB 39.832 39.832 38.214 1.619 RESID 113 (P): HA 4.619 4.619 4.762 -0.143 RESID 113 (P): C 174.724 174.724 175.608 -0.884 RESID 113 (P): CA 62.974 62.974 62.055 0.919 RESID 113 (P): CB 35.464 35.464 33.055 2.409 RESID 114 (A): N 126.123 126.123 123.390 2.733 RESID 114 (A): HA 5.169 5.169 4.923 0.246 RESID 114 (A): C 175.133 175.133 176.133 -1.000 RESID 114 (A): CA 51.816 51.816 50.818 0.998 RESID 114 (A): CB 22.527 22.527 21.769 0.758 RESID 115 (V): N 121.347 121.347 122.447 -1.100 RESID 115 (V): HA 5.587 5.587 5.300 0.287 RESID 115 (V): C 173.506 173.506 174.403 -0.897 RESID 115 (V): CA 60.027 60.027 61.334 -1.308 RESID 115 (V): CB 35.572 35.572 35.081 0.490 RESID 116 (F): N 122.258 122.258 125.963 -3.705 RESID 116 (F): HA 5.625 5.625 5.711 -0.086 RESID 116 (F): C 175.842 175.842 175.041 0.801 RESID 116 (F): CA 55.997 55.997 56.396 -0.399 RESID 116 (F): CB 43.024 43.024 43.026 -0.002 RESID 117 (I): N 119.538 119.538 123.294 -3.756 RESID 117 (I): HA 5.131 5.131 4.712 0.419 RESID 117 (I): C 174.029 174.029 174.936 -0.907 RESID 117 (I): CA 60.766 60.766 60.663 0.103 RESID 117 (I): CB 40.483 40.483 40.343 0.140 RESID 118 (V): N 128.664 128.664 126.655 2.009 RESID 118 (V): HA 5.015 5.015 4.967 0.048 RESID 118 (V): C 175.865 175.865 175.707 0.158 RESID 118 (V): CA 59.452 59.452 60.270 -0.819 RESID 118 (V): CB 34.291 34.291 32.938 1.353 RESID 119 (D): N 125.150 125.150 128.382 -3.232 RESID 119 (D): HA 4.425 4.425 4.652 -0.227 RESID 119 (D): C 177.927 177.927 178.065 -0.138 RESID 119 (D): CA 52.485 52.485 54.358 -1.873 RESID 119 (D): CB 41.767 41.767 43.507 -1.740 RESID 120 (G): N 105.476 105.476 109.797 -4.321 RESID 120 (G): C 173.647 173.647 175.716 -2.069 RESID 120 (G): CA 46.183 46.183 46.995 -0.812 RESID 121 (N): N 116.298 116.298 120.249 -3.951 RESID 121 (N): HA 4.928 4.928 4.478 0.450 RESID 121 (N): C 175.582 175.582 175.667 -0.085 RESID 121 (N): CA 52.432 52.432 53.736 -1.304 RESID 121 (N): CB 39.681 39.681 39.204 0.477 RESID 122 (G): N 108.324 108.324 106.707 1.617 RESID 122 (G): C 173.243 173.243 173.162 0.081 RESID 122 (G): CA 45.825 45.825 45.769 0.056 RESID 123 (K): N 120.318 120.318 117.984 2.334 RESID 123 (K): HA 4.581 4.581 4.916 -0.335 RESID 123 (K): C 176.490 176.490 175.381 1.109 RESID 123 (K): CA 54.680 54.680 53.347 1.333 RESID 123 (K): CB 33.007 33.007 35.262 -2.255 RESID 124 (I): N 124.145 124.145 123.594 0.551 RESID 124 (I): HA 4.430 4.430 4.252 0.178 RESID 124 (I): C 177.303 177.303 176.452 0.851 RESID 124 (I): CA 62.482 62.482 63.140 -0.658 RESID 124 (I): CB 37.657 37.657 37.799 -0.142 RESID 125 (V): N 118.987 118.987 129.261 -10.274 RESID 125 (V): HA 4.653 4.653 4.243 0.410 RESID 125 (V): C 175.155 175.155 174.277 0.878 RESID 125 (V): CA 60.521 60.521 62.016 -1.495 RESID 125 (V): CB 32.977 32.977 34.473 -1.496 RESID 126 (Y): N 122.050 122.050 120.219 1.831 RESID 126 (Y): HA 4.816 4.816 4.758 0.058 RESID 126 (Y): C 172.978 172.978 173.049 -0.071 RESID 126 (Y): CA 57.932 57.932 56.633 1.299 RESID 126 (Y): CB 42.882 42.882 41.377 1.505 RESID 127 (N): N 124.458 124.458 126.084 -1.626 RESID 127 (N): HA 5.155 5.155 4.664 0.491 RESID 127 (N): C 172.175 172.175 172.930 -0.755 RESID 127 (N): CA 51.828 51.828 52.079 -0.251 RESID 127 (N): CB 42.736 42.736 40.330 2.406 RESID 128 (H): N 119.649 119.649 123.697 -4.048 RESID 128 (H): HA 4.472 4.472 4.542 -0.070 RESID 128 (H): C 173.291 173.291 173.825 -0.534 RESID 128 (H): CA 55.948 55.948 55.438 0.510 RESID 128 (H): CB 32.510 32.510 32.916 -0.406 RESID 129 (T): N 123.076 123.076 119.752 3.324 RESID 129 (T): HA 5.040 5.040 4.300 0.740 RESID 129 (T): C 174.065 174.065 174.485 -0.420 RESID 129 (T): CA 60.620 60.620 61.840 -1.220 RESID 129 (T): CB 70.615 70.615 68.216 2.399 RESID 130 (G): N 109.396 109.396 116.287 -6.891 RESID 130 (G): C 172.612 172.612 174.625 -2.013 RESID 130 (G): CA 43.483 43.483 45.166 -1.683 RESID 131 (Y): N 118.589 118.589 118.546 0.043 RESID 131 (Y): HA 4.931 4.931 4.590 0.341 RESID 131 (Y): C 173.857 173.857 176.886 -3.029 RESID 131 (Y): CA 58.772 58.772 57.723 1.049 RESID 131 (Y): CB 41.992 41.992 38.682 3.310 RESID 132 (T): N 123.208 123.208 111.979 11.229 RESID 132 (T): HA 4.103 4.103 3.793 0.310 RESID 132 (T): C 171.416 171.416 173.325 -1.909 RESID 132 (T): CA 59.561 59.561 62.255 -2.694 RESID 132 (T): CB 70.663 70.663 67.961 2.702 RESID 133 (E): N 123.118 123.118 122.668 0.450 RESID 133 (E): HA 3.809 3.809 4.104 -0.295 RESID 133 (E): C 177.347 177.347 176.905 0.442 RESID 133 (E): CA 58.737 58.737 57.300 1.437 RESID 133 (E): CB 29.157 29.157 29.549 -0.392 RESID 134 (G): N 114.665 114.665 110.134 4.531 RESID 134 (G): C 177.490 177.490 175.578 1.912 RESID 134 (G): CA 45.465 45.465 45.074 0.391 RESID 135 (G): N 110.541 110.541 108.447 2.094 RESID 135 (G): C 176.161 176.161 175.080 1.081 RESID 135 (G): CA 46.742 46.742 45.690 1.052 RESID 136 (E): N 123.528 123.528 120.861 2.667 RESID 136 (E): HA 4.413 4.413 3.972 0.441 RESID 136 (E): C 176.984 176.984 178.298 -1.314 RESID 136 (E): CA 58.956 58.956 58.972 -0.016 RESID 136 (E): CB 27.378 27.378 28.561 -1.183 RESID 137 (A): N 124.957 124.957 122.624 2.333 RESID 137 (A): HA 4.289 4.289 4.052 0.237 RESID 137 (A): C 180.111 180.111 179.797 0.314 RESID 137 (A): CA 54.647 54.647 54.995 -0.348 RESID 137 (A): CB 18.355 18.355 18.052 0.303 RESID 138 (E): N 115.858 115.858 118.891 -3.033 RESID 138 (E): HA 3.891 3.891 3.974 -0.083 RESID 138 (E): C 178.320 178.320 178.838 -0.518 RESID 138 (E): CA 58.320 58.320 58.660 -0.341 RESID 138 (E): CB 29.997 29.997 29.271 0.726 RESID 139 (L): N 115.828 115.828 121.318 -5.490 RESID 139 (L): HA 3.639 3.639 3.743 -0.104 RESID 139 (L): C 177.861 177.861 178.923 -1.062 RESID 139 (L): CA 56.736 56.736 57.930 -1.194 RESID 139 (L): CB 41.191 41.191 41.146 0.045 RESID 140 (I): N 115.259 115.259 119.023 -3.764 RESID 140 (I): HA 3.446 3.446 2.958 0.488 RESID 140 (I): C 176.085 176.085 177.537 -1.452 RESID 140 (I): CA 58.843 58.843 63.036 -4.193 RESID 140 (I): CB 36.427 36.427 36.903 -0.476 RESID 141 (K): N 123.581 123.581 120.605 2.976 RESID 141 (K): HA 3.828 3.828 3.752 0.076 RESID 141 (K): C 178.695 178.695 178.763 -0.068 RESID 141 (K): CA 60.198 60.198 60.112 0.086 RESID 141 (K): CB 32.514 32.514 32.203 0.311 RESID 142 (K): N 117.930 117.930 119.088 -1.158 RESID 142 (K): HA 4.048 4.048 3.982 0.066 RESID 142 (K): C 178.607 178.607 178.852 -0.245 RESID 142 (K): CA 57.133 57.133 58.411 -1.278 RESID 142 (K): CB 30.271 30.271 31.849 -1.578 RESID 143 (V): N 118.802 118.802 119.812 -1.010 RESID 143 (V): HA 3.320 3.320 3.422 -0.102 RESID 143 (V): C 177.590 177.590 178.164 -0.574 RESID 143 (V): CA 67.448 67.448 66.131 1.317 RESID 143 (V): CB 31.302 31.302 31.253 0.049 RESID 144 (R): N 117.949 117.949 117.296 0.653 RESID 144 (R): HA 3.708 3.708 4.017 -0.309 RESID 144 (R): C 178.924 178.924 179.204 -0.280 RESID 144 (R): CA 60.256 60.256 57.889 2.366 RESID 144 (R): CB 30.220 30.220 29.300 0.920 RESID 145 (E): N 118.177 118.177 119.346 -1.169 RESID 145 (E): HA 3.988 3.988 4.112 -0.124 RESID 145 (E): C 178.729 178.729 178.863 -0.134 RESID 145 (E): CA 58.947 58.947 58.783 0.164 RESID 145 (E): CB 29.598 29.598 29.128 0.470 RESID 146 (L): N 118.405 118.405 117.496 0.909 RESID 146 (L): HA 4.201 4.201 4.227 -0.026 RESID 146 (L): C 179.613 179.613 178.017 1.596 RESID 146 (L): CA 56.875 56.875 56.296 0.579 RESID 146 (L): CB 42.336 42.336 42.144 0.192 RESID 147 (V): N 114.804 114.804 115.073 -0.269 RESID 147 (V): HA 4.144 4.144 4.147 -0.003 RESID 147 (V): C 177.093 177.093 176.886 0.207 RESID 147 (V): CA 63.374 63.374 62.372 1.002 RESID 147 (V): CB 32.008 32.008 31.569 0.439 RESID 148 (K): N 121.535 121.535 121.401 0.134 RESID 148 (K): HA 4.152 4.152 3.897 0.255 RESID 148 (K): C 177.623 177.623 176.927 0.696 RESID 148 (K): CA 57.966 57.966 59.209 -1.243 RESID 148 (K): CB 32.445 32.445 32.467 -0.022 RESID 149 (E): N 119.742 119.742 115.680 4.062 RESID 149 (E): HA 4.235 4.235 4.330 -0.095 RESID 149 (E): C 177.424 177.424 177.063 0.361 RESID 149 (E): CA 57.211 57.211 56.415 0.796 RESID 149 (E): CB 29.753 29.753 29.305 0.448 RESID 150 (G): N 108.215 108.215 109.294 -1.079 RESID 150 (G): C 174.247 174.247 175.162 -0.915 RESID 150 (G): CA 45.477 45.477 44.495 0.982 RESID 151 (H): N 117.714 117.714 117.999 -0.285 RESID 151 (H): C 174.561 174.561 174.877 -0.316 RESID 151 (H): CA 55.467 55.467 54.671 0.796 RESID 151 (H): CB 28.982 28.982 27.592 1.390 RESID 155 (H): HA 4.652 4.652 4.522 0.130 RESID 155 (H): C 173.557 173.557 173.576 -0.019 RESID 155 (H): CA 55.602 55.602 57.106 -1.504 RESID 155 (H): CB 29.486 29.486 31.038 -1.552 N HA C CA CB H RESID 6 (Y): -0.942 -0.332 -1.386 -1.727 -0.241 ----- RESID 7 (A): 5.688 -0.116 0.698 0.676 -0.079 ----- RESID 8 (Q): ----- 0.729 1.416 -2.104 2.540 ----- RESID 9 (L): 2.105 -0.365 -0.336 1.735 -0.981 ----- RESID 10 (P): ----- 0.073 -0.939 -0.321 0.494 ----- RESID 11 (A): 0.883 -0.094 -2.113 0.115 1.009 ----- RESID 12 (V): 2.330 -0.127 -0.831 0.065 -0.384 ----- RESID 13 (S): -1.117 0.471 -0.874 -0.752 0.550 ----- RESID 14 (L): 0.834 0.292 -1.024 0.120 -0.697 ----- RESID 15 (K): -0.481 0.045 0.431 0.962 1.164 ----- RESID 16 (N): -5.059 0.685 1.435 -1.153 0.336 ----- RESID 17 (I): -2.974 0.303 -0.834 -0.240 1.070 ----- RESID 18 (E): -1.605 0.311 -0.333 -0.878 -0.204 ----- RESID 19 (G): -0.323 ----- 0.733 0.265 ----- ----- RESID 20 (K): 1.144 -0.077 0.224 0.090 -1.139 ----- RESID 21 (T): -1.642 -0.267 -0.275 0.481 -0.041 ----- RESID 22 (V): 4.010 -0.401 -0.686 1.341 1.194 ----- RESID 23 (Q): -2.522 -0.032 1.339 -1.469 -0.588 ----- RESID 24 (T): -1.062 -0.467 -2.195 -0.196 -0.349 ----- RESID 25 (N): -6.907 -0.093 -1.026 -1.354 -2.406 ----- RESID 26 (K): 1.585 -0.216 -0.247 -1.490 -0.483 ----- RESID 27 (L): -1.942 -0.014 -0.209 -0.166 0.737 ----- RESID 28 (E): -4.535 -0.349 0.181 0.716 0.661 ----- RESID 29 (N): -1.428 0.394 -0.168 -1.820 -1.371 ----- RESID 30 (A): 3.109 -0.251 0.762 0.431 -1.273 ----- RESID 31 (G): -0.939 ----- 0.720 0.115 ----- ----- RESID 32 (K): 0.248 0.081 -0.640 0.695 -1.879 ----- RESID 33 (P): ----- 0.289 -1.415 0.288 0.152 ----- RESID 34 (M): 0.636 -0.257 -0.759 -0.595 -0.230 ----- RESID 35 (I): 1.298 -0.163 -0.539 -0.461 0.042 ----- RESID 36 (I): -1.516 0.473 -0.263 -0.894 0.829 ----- RESID 37 (S): -1.195 0.189 0.376 -0.595 1.380 ----- RESID 38 (F): 1.381 0.219 0.654 0.214 1.716 ----- RESID 39 (F): -1.343 0.557 -2.469 0.343 3.494 ----- RESID 40 (A): -3.888 0.040 0.786 -0.002 2.110 ----- RESID 41 (T): 3.645 -0.180 -1.400 0.781 0.543 ----- RESID 42 (N): -5.992 -0.038 0.030 -0.105 -0.776 ----- RESID 43 (C): -2.024 0.285 -0.653 -1.113 -1.609 ----- RESID 44 (K): 2.852 -0.360 0.271 4.947 -1.839 ----- RESID 45 (P): ----- -0.298 2.581 3.641 0.391 ----- RESID 46 (C): -3.542 -0.037 3.178 3.080 2.391 ----- RESID 47 (L): 4.636 0.044 2.118 2.416 -0.801 ----- RESID 48 (R): -1.773 0.051 0.221 0.029 -0.523 ----- RESID 49 (E): 0.722 -0.712 -0.849 0.352 -1.323 ----- RESID 50 (L): -5.776 -0.217 0.985 0.220 -0.424 ----- RESID 51 (K): 3.311 0.472 -1.355 -1.301 -0.204 ----- RESID 52 (A): 0.932 -0.039 1.831 0.315 -0.974 ----- RESID 53 (I): -2.366 0.041 -0.489 -0.234 0.941 ----- RESID 54 (Q): 3.865 -0.421 -1.078 0.529 -1.275 ----- RESID 55 (E): -4.148 -0.069 -0.741 -0.169 -0.190 ----- RESID 56 (V): -3.982 0.262 0.796 0.358 2.817 ----- RESID 57 (Y): 0.434 -0.102 -0.214 -1.997 0.245 ----- RESID 58 (A): -0.660 0.152 1.109 -0.047 -0.554 ----- RESID 59 (D): -0.473 0.015 0.862 -0.932 -1.196 ----- RESID 60 (W): 3.260 0.011 2.397 1.888 0.593 ----- RESID 61 (Q): 4.575 -0.250 1.216 3.494 2.130 ----- RESID 62 (D): 1.917 -0.044 0.262 0.688 -0.296 ----- RESID 63 (E): 1.213 -0.277 0.236 2.218 0.064 ----- RESID 64 (T): -12.925 0.400 -0.682 -2.377 4.369 ----- RESID 65 (G): -0.472 ----- 0.304 0.148 ----- ----- RESID 66 (V): 1.106 -0.264 -4.767 -0.564 -1.252 ----- RESID 67 (R): -7.555 0.478 -2.060 -0.022 0.959 ----- RESID 68 (L): 6.320 0.317 -1.245 1.146 1.186 ----- RESID 69 (I): 9.380 -0.072 -1.202 0.447 -0.049 ----- RESID 70 (A): 1.269 0.226 -0.068 -1.266 -0.856 ----- RESID 71 (V): -2.196 -0.525 0.333 1.416 -2.491 ----- RESID 72 (S): -1.194 -0.669 -0.032 -0.390 -0.960 ----- RESID 73 (I): -2.805 0.577 0.769 -1.932 -0.822 ----- RESID 74 (D): 2.719 -0.540 -0.934 1.965 -1.831 ----- RESID 75 (E): 3.342 -0.171 -0.265 -0.516 1.389 ----- RESID 76 (G): 2.572 ----- 1.153 -0.527 ----- ----- RESID 77 (Q): 5.766 0.154 1.203 -0.978 -0.240 ----- RESID 78 (N): 1.687 -0.325 -0.144 0.650 -1.402 ----- RESID 79 (A): -1.222 -0.433 0.717 1.125 -0.086 ----- RESID 80 (Q): -3.534 0.082 -0.609 -0.929 0.329 ----- RESID 81 (K): -2.156 -0.143 0.045 -0.803 0.262 ----- RESID 82 (V): -0.068 -0.406 -1.467 -0.049 -0.773 ----- RESID 83 (K): 1.718 -0.131 -1.044 -0.140 -0.177 ----- RESID 84 (P): ----- 0.145 1.575 0.200 -0.890 ----- RESID 85 (L): 1.602 0.174 -0.389 0.541 1.326 ----- RESID 86 (A): 1.955 -0.612 0.497 -0.419 1.176 ----- RESID 87 (D): -0.717 -0.019 1.633 -0.241 -0.880 ----- RESID 88 (G): 0.436 ----- -0.883 -0.261 ----- ----- RESID 89 (N): -3.835 0.085 -0.529 0.146 1.043 ----- RESID 90 (G): 3.460 ----- 1.170 1.706 ----- ----- RESID 91 (W): -4.017 0.149 2.018 1.817 2.129 ----- RESID 92 (E): -5.784 0.427 1.334 -0.307 2.342 ----- RESID 93 (Y): 4.249 -0.054 0.511 -2.061 -0.733 ----- RESID 94 (E): 2.895 0.107 -0.121 0.681 -0.794 ----- RESID 95 (V): 4.939 0.510 0.037 -0.396 -0.906 ----- RESID 96 (L): -3.498 -0.101 0.582 -1.171 -1.142 ----- RESID 97 (L): -2.823 -0.031 1.052 0.009 -3.424 ----- RESID 98 (D): 2.795 0.562 3.472 -1.200 -1.851 ----- RESID 99 (S): -7.884 -0.274 0.599 1.737 -0.884 ----- RESID 100 (N): -1.707 0.239 -0.075 -2.429 0.336 ----- RESID 101 (G): 1.881 ----- -0.671 0.146 ----- ----- RESID 102 (D): 0.462 -0.101 1.808 2.268 1.308 ----- RESID 103 (F): 6.563 0.635 0.215 -4.000 -0.900 ----- RESID 104 (K): 6.262 -0.559 -0.536 -0.104 0.009 ----- RESID 105 (R): -1.247 0.172 2.283 0.638 0.294 ----- RESID 106 (A): 0.577 0.111 -0.099 0.036 -0.293 ----- RESID 107 (M): -0.528 -0.025 -0.558 -0.192 -0.673 ----- RESID 108 (N): -0.749 -0.176 -0.057 0.491 0.225 ----- RESID 109 (V): -1.501 -0.247 -0.539 -0.326 1.286 ----- RESID 110 (S): 0.266 0.001 -0.879 -2.424 0.060 ----- RESID 111 (L): 1.654 -0.177 0.462 0.976 -1.385 ----- RESID 112 (I): -6.455 0.023 -0.468 0.361 1.619 ----- RESID 113 (P): ----- -0.143 -0.884 0.919 2.409 ----- RESID 114 (A): 2.733 0.246 -1.000 0.998 0.758 ----- RESID 115 (V): -1.100 0.287 -0.897 -1.308 0.490 ----- RESID 116 (F): -3.705 -0.086 0.801 -0.399 -0.002 ----- RESID 117 (I): -3.756 0.419 -0.907 0.103 0.140 ----- RESID 118 (V): 2.009 0.048 0.158 -0.819 1.353 ----- RESID 119 (D): -3.232 -0.227 -0.138 -1.873 -1.740 ----- RESID 120 (G): -4.321 ----- -2.069 -0.812 ----- ----- RESID 121 (N): -3.951 0.450 -0.085 -1.304 0.477 ----- RESID 122 (G): 1.617 ----- 0.081 0.056 ----- ----- RESID 123 (K): 2.334 -0.335 1.109 1.333 -2.255 ----- RESID 124 (I): 0.551 0.178 0.851 -0.658 -0.142 ----- RESID 125 (V): -10.274 0.410 0.878 -1.495 -1.496 ----- RESID 126 (Y): 1.831 0.058 -0.071 1.299 1.505 ----- RESID 127 (N): -1.626 0.491 -0.755 -0.251 2.406 ----- RESID 128 (H): -4.048 -0.070 -0.534 0.510 -0.406 ----- RESID 129 (T): 3.324 0.740 -0.420 -1.220 2.399 ----- RESID 130 (G): -6.891 ----- -2.013 -1.683 ----- ----- RESID 131 (Y): 0.043 0.341 -3.029 1.049 3.310 ----- RESID 132 (T): 11.229 0.310 -1.909 -2.694 2.702 ----- RESID 133 (E): 0.450 -0.295 0.442 1.437 -0.392 ----- RESID 134 (G): 4.531 ----- 1.912 0.391 ----- ----- RESID 135 (G): 2.094 ----- 1.081 1.052 ----- ----- RESID 136 (E): 2.667 0.441 -1.314 -0.016 -1.183 ----- RESID 137 (A): 2.333 0.237 0.314 -0.348 0.303 ----- RESID 138 (E): -3.033 -0.083 -0.518 -0.341 0.726 ----- RESID 139 (L): -5.490 -0.104 -1.062 -1.194 0.045 ----- RESID 140 (I): -3.764 0.488 -1.452 -4.193 -0.476 ----- RESID 141 (K): 2.976 0.076 -0.068 0.086 0.311 ----- RESID 142 (K): -1.158 0.066 -0.245 -1.278 -1.578 ----- RESID 143 (V): -1.010 -0.102 -0.574 1.317 0.049 ----- RESID 144 (R): 0.653 -0.309 -0.280 2.366 0.920 ----- RESID 145 (E): -1.169 -0.124 -0.134 0.164 0.470 ----- RESID 146 (L): 0.909 -0.026 1.596 0.579 0.192 ----- RESID 147 (V): -0.269 -0.003 0.207 1.002 0.439 ----- RESID 148 (K): 0.134 0.255 0.696 -1.243 -0.022 ----- RESID 149 (E): 4.062 -0.095 0.361 0.796 0.448 ----- RESID 150 (G): -1.079 ----- -0.915 0.982 ----- ----- RESID 151 (H): -0.285 ----- -0.316 0.796 1.390 ----- RESID 155 (H): ----- 0.130 -0.019 -1.504 -1.552 ----- DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 141 Average Difference: 0.202 +/- 3.582 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 147 Average Difference: -0.047 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 148 Average Difference: 0.035 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 148 Average Difference: 0.022 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 135 Average Difference: -0.101 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm