For BMRB entry 18701: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 119.390 6.765 RESID 2 (A): HA 4.342 4.342 4.988 -0.646 RESID 2 (A): C 177.458 177.458 175.969 1.489 RESID 2 (A): CA 52.816 52.816 51.575 1.241 RESID 2 (A): CB 19.437 19.437 21.169 -1.732 RESID 2 (A): H 8.404 8.404 7.595 0.809 RESID 3 (S): N 115.406 115.406 117.129 -1.723 RESID 3 (S): HA 4.409 4.409 4.670 -0.261 RESID 3 (S): C 174.739 174.739 174.538 0.201 RESID 3 (S): CA 58.346 58.346 57.895 0.451 RESID 3 (S): CB 64.207 64.207 64.162 0.045 RESID 3 (S): H 8.283 8.283 8.656 -0.373 RESID 4 (G): N 110.853 110.853 111.256 -0.403 RESID 4 (G): C 173.502 173.502 173.791 -0.289 RESID 4 (G): CA 45.078 45.078 44.889 0.189 RESID 4 (G): H 8.358 8.358 8.441 -0.083 RESID 5 (V): N 119.781 119.781 122.077 -2.296 RESID 5 (V): HA 3.883 3.883 3.834 0.049 RESID 5 (V): C 175.390 175.390 175.377 0.013 RESID 5 (V): CA 62.518 62.518 62.187 0.331 RESID 5 (V): CB 32.705 32.705 32.607 0.098 RESID 5 (V): H 7.836 7.836 7.804 0.032 RESID 6 (K): N 124.873 124.873 129.813 -4.940 RESID 6 (K): HA 4.469 4.469 4.372 0.097 RESID 6 (K): C 175.278 175.278 175.316 -0.038 RESID 6 (K): CA 54.927 54.927 55.555 -0.628 RESID 6 (K): CB 34.577 34.577 33.296 1.281 RESID 6 (K): H 7.988 7.988 8.510 -0.522 RESID 7 (V): N 122.213 122.213 118.746 3.467 RESID 7 (V): HA 3.883 3.883 4.273 -0.390 RESID 7 (V): C 175.756 175.756 175.145 0.611 RESID 7 (V): CA 62.334 62.334 59.917 2.417 RESID 7 (V): CB 32.054 32.054 32.827 -0.773 RESID 7 (V): H 8.757 8.757 8.231 0.526 RESID 8 (D): N 131.718 131.718 128.212 3.506 RESID 8 (D): HA 4.673 4.673 4.983 -0.310 RESID 8 (D): C 176.237 176.237 175.660 0.577 RESID 8 (D): CA 54.439 54.439 51.173 3.266 RESID 8 (D): CB 44.590 44.590 42.883 1.707 RESID 8 (D): H 8.820 8.820 8.099 0.721 RESID 9 (P): HA 4.384 4.384 4.415 -0.031 RESID 9 (P): C 177.535 177.535 178.320 -0.785 RESID 9 (P): CA 65.509 65.509 64.884 0.625 RESID 9 (P): CB 32.054 32.054 32.105 -0.051 RESID 10 (S): N 113.842 113.842 115.464 -1.622 RESID 10 (S): HA 4.265 4.265 4.271 -0.006 RESID 10 (S): C 177.666 177.666 176.714 0.952 RESID 10 (S): CA 61.541 61.541 62.233 -0.692 RESID 10 (S): CB 62.660 62.660 63.096 -0.436 RESID 10 (S): H 8.811 8.811 8.056 0.755 RESID 11 (C): N 121.231 121.231 119.181 2.050 RESID 11 (C): HA 4.146 4.146 4.456 -0.310 RESID 11 (C): C 176.211 176.211 176.793 -0.582 RESID 11 (C): CA 62.986 62.986 61.524 1.462 RESID 11 (C): CB 27.496 27.496 27.479 0.017 RESID 11 (C): H 8.459 8.459 9.345 -0.886 RESID 12 (K): N 119.862 119.862 122.246 -2.384 RESID 12 (K): HA 3.946 3.946 4.117 -0.171 RESID 12 (K): C 177.687 177.687 178.437 -0.750 RESID 12 (K): CA 59.241 59.241 59.028 0.213 RESID 12 (K): CB 32.461 32.461 31.860 0.601 RESID 12 (K): H 7.615 7.615 7.627 -0.012 RESID 13 (N): N 116.871 116.871 118.339 -1.468 RESID 13 (N): HA 4.468 4.468 4.513 -0.045 RESID 13 (N): C 177.297 177.297 177.340 -0.043 RESID 13 (N): CA 56.637 56.637 56.104 0.533 RESID 13 (N): CB 38.485 38.485 38.240 0.244 RESID 13 (N): H 7.489 7.489 8.375 -0.886 RESID 14 (A): N 119.990 119.990 122.300 -2.310 RESID 14 (A): HA 4.241 4.241 4.117 0.124 RESID 14 (A): C 179.077 179.077 178.983 0.094 RESID 14 (A): CA 55.578 55.578 54.807 0.771 RESID 14 (A): CB 18.461 18.461 18.445 0.016 RESID 14 (A): H 8.054 8.054 7.988 0.066 RESID 15 (Y): N 118.280 118.280 120.248 -1.968 RESID 15 (Y): HA 4.051 4.051 4.189 -0.138 RESID 15 (Y): C 177.123 177.123 177.362 -0.239 RESID 15 (Y): CA 62.741 62.741 62.363 0.378 RESID 15 (Y): CB 39.461 39.461 38.380 1.081 RESID 15 (Y): H 8.380 8.380 8.009 0.371 RESID 16 (D): N 121.008 121.008 120.018 0.990 RESID 16 (D): HA 4.302 4.302 4.322 -0.020 RESID 16 (D): C 179.185 179.185 178.782 0.403 RESID 16 (D): CA 58.102 58.102 58.206 -0.104 RESID 16 (D): CB 40.357 40.357 40.675 -0.318 RESID 16 (D): H 8.722 8.722 7.941 0.781 RESID 17 (L): N 119.368 119.368 119.618 -0.250 RESID 17 (L): HA 3.867 3.867 3.974 -0.107 RESID 17 (L): C 178.708 178.708 178.731 -0.023 RESID 17 (L): CA 58.102 58.102 58.223 -0.121 RESID 17 (L): CB 42.066 42.066 41.835 0.231 RESID 17 (L): H 7.477 7.477 7.902 -0.425 RESID 18 (L): N 121.503 121.503 117.301 4.202 RESID 18 (L): HA 4.098 4.098 4.609 -0.511 RESID 18 (L): C 176.580 176.580 179.198 -2.618 RESID 18 (L): CA 59.902 59.902 57.811 2.091 RESID 18 (L): CB 43.625 43.625 41.109 2.516 RESID 18 (L): H 7.762 7.762 8.440 -0.678 RESID 19 (H): N 116.605 116.605 118.914 -2.309 RESID 19 (H): HA 3.741 3.741 4.631 -0.890 RESID 19 (H): C 174.627 174.627 176.638 -2.011 RESID 19 (H): CA 58.904 58.904 59.441 -0.537 RESID 19 (H): CB 30.019 30.019 30.091 -0.073 RESID 19 (H): H 8.983 8.983 8.722 0.261 RESID 20 (N): N 112.497 112.497 115.713 -3.216 RESID 20 (N): HA 4.565 4.565 4.538 0.027 RESID 20 (N): C 176.624 176.624 176.475 0.149 RESID 20 (N): CA 54.195 54.195 54.791 -0.597 RESID 20 (N): CB 38.580 38.580 39.810 -1.230 RESID 20 (N): H 8.308 8.308 8.162 0.146 RESID 21 (K): N 113.544 113.544 118.022 -4.478 RESID 21 (K): HA 4.408 4.408 4.219 0.189 RESID 21 (K): C 175.669 175.669 175.747 -0.078 RESID 21 (K): CA 55.291 55.291 55.453 -0.162 RESID 21 (K): CB 33.275 33.275 32.369 0.906 RESID 21 (K): H 6.621 6.621 7.703 -1.082 RESID 22 (H): N 115.701 115.701 111.154 4.547 RESID 22 (H): HA 4.719 4.719 4.395 0.324 RESID 22 (H): C 174.670 174.670 174.838 -0.168 RESID 22 (H): CA 56.332 56.332 56.477 -0.145 RESID 22 (H): CB 25.721 25.721 26.168 -0.447 RESID 22 (H): H 6.838 6.838 8.155 -1.317 RESID 23 (Q): N 114.330 114.330 117.005 -2.675 RESID 23 (Q): HA 4.015 4.015 3.965 0.050 RESID 23 (Q): C 174.041 174.041 174.723 -0.682 RESID 23 (Q): CA 56.311 56.311 57.901 -1.591 RESID 23 (Q): CB 30.685 30.685 30.149 0.536 RESID 23 (Q): H 8.028 8.028 8.200 -0.172 RESID 24 (H): N 111.043 111.043 113.766 -2.723 RESID 24 (H): HA 4.146 4.146 4.843 -0.697 RESID 24 (H): C 175.083 175.083 174.800 0.283 RESID 24 (H): CA 53.305 53.305 54.573 -1.268 RESID 24 (H): CB 33.845 33.845 33.870 -0.025 RESID 24 (H): H 6.670 6.670 7.413 -0.743 RESID 25 (S): N 115.307 115.307 115.175 0.132 RESID 25 (S): HA 4.600 4.600 4.708 -0.108 RESID 25 (S): C 173.368 173.368 173.778 -0.410 RESID 25 (S): CA 59.648 59.648 59.528 0.120 RESID 25 (S): CB 64.532 64.532 65.806 -1.275 RESID 25 (S): H 7.591 7.591 8.871 -1.280 RESID 26 (Y): N 111.318 111.318 118.046 -6.728 RESID 26 (Y): HA 5.354 5.354 5.769 -0.415 RESID 26 (Y): C 173.411 173.411 173.439 -0.028 RESID 26 (Y): CA 56.392 56.392 55.535 0.857 RESID 26 (Y): CB 41.008 41.008 41.818 -0.810 RESID 26 (Y): H 6.635 6.635 7.280 -0.645 RESID 27 (I): N 119.710 119.710 121.471 -1.761 RESID 27 (I): HA 4.529 4.529 5.007 -0.478 RESID 27 (I): C 174.323 174.323 173.784 0.539 RESID 27 (I): CA 60.706 60.706 58.836 1.871 RESID 27 (I): CB 44.020 44.020 41.621 2.398 RESID 27 (I): H 9.191 9.191 8.942 0.249 RESID 28 (I): N 125.249 125.249 127.878 -2.629 RESID 28 (I): HA 4.804 4.804 5.140 -0.336 RESID 28 (I): C 174.757 174.757 175.184 -0.427 RESID 28 (I): CA 60.951 60.951 60.016 0.935 RESID 28 (I): CB 40.113 40.113 39.594 0.519 RESID 28 (I): H 9.049 9.049 9.146 -0.097 RESID 29 (F): N 126.153 126.153 125.286 0.867 RESID 29 (F): HA 5.725 5.725 5.797 -0.072 RESID 29 (F): C 174.193 174.193 175.154 -0.961 RESID 29 (F): CA 55.823 55.823 56.375 -0.552 RESID 29 (F): CB 42.880 42.880 42.581 0.299 RESID 29 (F): H 9.514 9.514 9.598 -0.084 RESID 30 (K): N 116.531 116.531 118.759 -2.228 RESID 30 (K): HA 5.151 5.151 5.015 0.136 RESID 30 (K): C 173.411 173.411 175.173 -1.762 RESID 30 (K): CA 54.276 54.276 54.612 -0.336 RESID 30 (K): CB 37.182 37.182 35.607 1.575 RESID 30 (K): H 8.950 8.950 9.289 -0.339 RESID 31 (I): N 120.757 120.757 121.822 -1.065 RESID 31 (I): HA 4.684 4.684 4.592 0.092 RESID 31 (I): C 174.714 174.714 176.144 -1.430 RESID 31 (I): CA 61.846 61.846 62.013 -0.167 RESID 31 (I): CB 37.508 37.508 37.587 -0.080 RESID 31 (I): H 8.256 8.256 8.912 -0.656 RESID 32 (D): N 130.811 130.811 128.621 2.190 RESID 32 (D): HA 4.445 4.445 5.019 -0.574 RESID 32 (D): CA 53.663 53.663 52.310 1.353 RESID 32 (D): CB 37.489 37.489 43.978 -6.489 RESID 32 (D): H 9.441 9.441 9.189 0.252 RESID 33 (K): HA 4.314 4.314 3.923 0.391 RESID 33 (K): C 174.759 174.759 175.872 -1.113 RESID 33 (K): CA 56.230 56.230 57.069 -0.840 RESID 33 (K): CB 29.205 29.205 31.916 -2.711 RESID 34 (N): N 117.759 117.759 119.207 -1.448 RESID 34 (N): HA 4.684 4.684 4.612 0.072 RESID 34 (N): C 174.736 174.736 175.982 -1.246 RESID 34 (N): CA 54.151 54.151 55.094 -0.943 RESID 34 (N): CB 39.624 39.624 38.348 1.276 RESID 34 (N): H 8.573 8.573 8.652 -0.079 RESID 35 (D): N 115.713 115.713 118.838 -3.125 RESID 35 (D): C 175.586 175.586 175.155 0.431 RESID 35 (D): CA 54.043 54.043 53.901 0.141 RESID 35 (D): CB 42.091 42.091 40.649 1.442 RESID 35 (D): H 8.134 8.134 8.054 0.080 RESID 36 (T): HA 4.565 4.565 3.921 0.644 RESID 36 (T): C 175.517 175.517 172.758 2.759 RESID 36 (T): CA 62.579 62.579 63.488 -0.909 RESID 36 (T): CB 71.858 71.858 66.476 5.382 RESID 37 (A): N 124.761 124.761 127.786 -3.025 RESID 37 (A): HA 5.498 5.498 5.304 0.194 RESID 37 (A): C 175.300 175.300 175.970 -0.670 RESID 37 (A): CA 51.481 51.481 50.211 1.270 RESID 37 (A): CB 22.612 22.612 22.390 0.222 RESID 37 (A): H 8.054 8.054 8.882 -0.828 RESID 38 (I): N 121.171 121.171 125.597 -4.426 RESID 38 (I): HA 4.667 4.667 4.587 0.080 RESID 38 (I): C 174.301 174.301 175.024 -0.723 RESID 38 (I): CA 61.439 61.439 62.548 -1.109 RESID 38 (I): CB 39.217 39.217 37.825 1.392 RESID 38 (I): H 8.623 8.623 8.977 -0.354 RESID 39 (V): N 118.121 118.121 126.253 -8.132 RESID 39 (V): HA 4.673 4.673 4.662 0.011 RESID 39 (V): C 174.974 174.974 174.401 0.573 RESID 39 (V): CA 59.078 59.078 58.754 0.324 RESID 39 (V): CB 35.473 35.473 37.031 -1.558 RESID 39 (V): H 9.083 9.083 8.925 0.158 RESID 40 (V): N 121.315 121.315 122.653 -1.338 RESID 40 (V): HA 3.788 3.788 4.049 -0.261 RESID 40 (V): C 175.300 175.300 176.320 -1.020 RESID 40 (V): CA 63.800 63.800 64.570 -0.771 RESID 40 (V): CB 32.624 32.624 31.433 1.192 RESID 40 (V): H 8.345 8.345 8.849 -0.504 RESID 41 (E): N 130.920 130.920 130.638 0.282 RESID 41 (E): HA 4.409 4.409 4.445 -0.036 RESID 41 (E): C 175.647 175.647 175.721 -0.074 RESID 41 (E): CA 57.206 57.206 57.442 -0.236 RESID 41 (E): CB 33.517 33.517 31.532 1.984 RESID 41 (E): H 9.388 9.388 9.164 0.224 RESID 42 (K): N 115.836 115.836 119.115 -3.279 RESID 42 (K): HA 4.654 4.654 4.468 0.186 RESID 42 (K): C 173.715 173.715 174.127 -0.412 RESID 42 (K): CA 54.520 54.520 55.547 -1.027 RESID 42 (K): CB 36.857 36.857 35.725 1.131 RESID 42 (K): H 7.523 7.523 7.559 -0.036 RESID 43 (V): N 118.472 118.472 122.153 -3.681 RESID 43 (V): HA 4.445 4.445 4.797 -0.352 RESID 43 (V): C 174.931 174.931 174.928 0.003 RESID 43 (V): CA 59.648 59.648 59.340 0.307 RESID 43 (V): CB 34.170 34.170 33.952 0.218 RESID 43 (V): H 8.315 8.315 8.183 0.132 RESID 44 (G): N 112.479 112.479 110.613 1.866 RESID 44 (G): C 174.149 174.149 173.410 0.739 RESID 44 (G): CA 43.384 43.384 43.261 0.123 RESID 44 (G): H 7.953 7.953 8.221 -0.268 RESID 45 (E): N 122.999 122.999 124.138 -1.139 RESID 45 (E): HA 4.419 4.419 4.307 0.112 RESID 45 (E): C 175.365 175.365 177.949 -2.584 RESID 45 (E): CA 56.392 56.392 56.629 -0.237 RESID 45 (E): CB 30.670 30.670 29.965 0.705 RESID 45 (E): H 8.949 8.949 8.632 0.317 RESID 48 (A): N 124.687 124.687 128.886 -4.199 RESID 48 (A): HA 4.421 4.421 4.772 -0.351 RESID 48 (A): C 176.210 176.210 174.912 1.298 RESID 48 (A): CA 51.508 51.508 49.486 2.022 RESID 48 (A): CB 17.647 17.647 19.791 -2.144 RESID 48 (A): H 7.627 7.627 7.697 -0.070 RESID 49 (P): HA 4.649 4.649 4.325 0.324 RESID 49 (P): C 177.535 177.535 176.954 0.581 RESID 49 (P): CA 62.497 62.497 62.443 0.054 RESID 49 (P): CB 32.136 32.136 32.491 -0.355 RESID 50 (Y): N 127.091 127.091 121.665 5.426 RESID 50 (Y): HA 4.061 4.061 4.064 -0.003 RESID 50 (Y): C 177.427 177.427 178.184 -0.757 RESID 50 (Y): CA 62.660 62.660 62.037 0.623 RESID 50 (Y): CB 38.240 38.240 37.507 0.733 RESID 50 (Y): H 9.065 9.065 8.470 0.595 RESID 51 (A): N 117.547 117.547 121.641 -4.094 RESID 51 (A): HA 4.075 4.075 4.108 -0.033 RESID 51 (A): C 179.836 179.836 179.777 0.059 RESID 51 (A): CA 55.009 55.009 55.361 -0.352 RESID 51 (A): CB 19.030 19.030 18.018 1.012 RESID 51 (A): H 8.910 8.910 8.518 0.392 RESID 52 (E): N 117.688 117.688 119.355 -1.667 RESID 52 (E): HA 4.026 4.026 4.043 -0.017 RESID 52 (E): C 177.970 177.970 178.883 -0.913 RESID 52 (E): CA 59.241 59.241 59.095 0.146 RESID 52 (E): CB 29.775 29.775 29.434 0.341 RESID 52 (E): H 7.708 7.708 7.753 -0.045 RESID 53 (F): N 120.303 120.303 121.495 -1.192 RESID 53 (F): HA 2.974 2.974 3.916 -0.942 RESID 53 (F): C 175.582 175.582 177.004 -1.422 RESID 53 (F): CA 59.892 59.892 61.230 -1.338 RESID 53 (F): CB 36.694 36.694 38.880 -2.186 RESID 53 (F): H 6.778 6.778 7.997 -1.219 RESID 54 (V): N 117.631 117.631 118.265 -0.634 RESID 54 (V): HA 2.351 2.351 3.347 -0.996 RESID 54 (V): C 177.101 177.101 178.161 -1.060 RESID 54 (V): CA 66.893 66.893 66.129 0.764 RESID 54 (V): CB 31.484 31.484 30.869 0.615 RESID 54 (V): H 7.104 7.104 7.619 -0.515 RESID 55 (E): N 118.253 118.253 120.146 -1.893 RESID 55 (E): HA 3.740 3.740 3.895 -0.155 RESID 55 (E): C 178.859 178.859 179.299 -0.440 RESID 55 (E): CA 58.916 58.916 59.904 -0.988 RESID 55 (E): CB 29.287 29.287 29.159 0.129 RESID 55 (E): H 7.592 7.592 8.263 -0.671 RESID 56 (E): N 118.908 118.908 118.161 0.747 RESID 56 (E): HA 3.847 3.847 4.054 -0.207 RESID 56 (E): C 179.272 179.272 178.981 0.291 RESID 56 (E): CA 58.834 58.834 58.622 0.212 RESID 56 (E): CB 28.635 28.635 29.435 -0.800 RESID 56 (E): H 8.002 8.002 8.379 -0.377 RESID 57 (M): N 117.937 117.937 118.628 -0.691 RESID 57 (M): HA 3.799 3.799 4.152 -0.353 RESID 57 (M): C 177.514 177.514 177.608 -0.094 RESID 57 (M): CA 57.044 57.044 57.855 -0.811 RESID 57 (M): CB 30.263 30.263 32.645 -2.381 RESID 57 (M): H 7.838 7.838 7.267 0.571 RESID 58 (K): N 119.343 119.343 120.099 -0.756 RESID 58 (K): HA 3.619 3.619 3.796 -0.177 RESID 58 (K): C 178.339 178.339 178.729 -0.390 RESID 58 (K): CA 60.218 60.218 59.637 0.581 RESID 58 (K): CB 32.787 32.787 32.250 0.537 RESID 58 (K): H 8.341 8.341 8.287 0.054 RESID 59 (K): N 114.611 114.611 114.855 -0.244 RESID 59 (K): HA 3.894 3.894 4.133 -0.239 RESID 59 (K): C 178.404 178.404 178.664 -0.260 RESID 59 (K): CA 58.916 58.916 58.562 0.354 RESID 59 (K): CB 32.787 32.787 32.060 0.727 RESID 59 (K): H 7.126 7.126 7.583 -0.457 RESID 60 (L): N 117.334 117.334 114.960 2.374 RESID 60 (L): HA 4.134 4.134 4.471 -0.338 RESID 60 (L): C 179.619 179.619 177.505 2.114 RESID 60 (L): CA 56.718 56.718 56.579 0.139 RESID 60 (L): CB 43.124 43.124 41.909 1.215 RESID 60 (L): H 7.343 7.343 7.513 -0.170 RESID 61 (V): N 108.515 108.515 118.853 -10.338 RESID 61 (V): HA 4.444 4.444 3.818 0.626 RESID 61 (V): C 177.753 177.753 177.427 0.326 RESID 61 (V): CA 61.113 61.113 65.541 -4.428 RESID 61 (V): CB 31.973 31.973 31.919 0.054 RESID 61 (V): H 7.730 7.730 7.278 0.452 RESID 62 (E): N 123.907 123.907 119.207 4.700 RESID 62 (E): HA 4.026 4.026 3.962 0.064 RESID 62 (E): C 176.602 176.602 177.200 -0.598 RESID 62 (E): CA 59.241 59.241 58.561 0.680 RESID 62 (E): CB 29.205 29.205 28.938 0.267 RESID 62 (E): H 7.583 7.583 7.936 -0.353 RESID 63 (D): N 118.203 118.203 119.743 -1.540 RESID 63 (D): HA 4.374 4.374 4.444 -0.070 RESID 63 (D): C 177.557 177.557 176.649 0.908 RESID 63 (D): CA 54.927 54.927 55.013 -0.086 RESID 63 (D): CB 40.031 40.031 41.340 -1.309 RESID 63 (D): H 8.584 8.584 7.951 0.633 RESID 64 (G): N 107.534 107.534 107.022 0.512 RESID 64 (G): C 173.281 173.281 172.800 0.481 RESID 64 (G): CA 46.317 46.317 45.216 1.101 RESID 64 (G): H 8.036 8.036 7.668 0.368 RESID 65 (K): N 115.632 115.632 122.710 -7.078 RESID 65 (K): HA 4.206 4.206 4.296 -0.090 RESID 65 (K): C 176.233 176.233 175.492 0.741 RESID 65 (K): CA 56.473 56.473 55.803 0.669 RESID 65 (K): CB 34.051 34.051 31.451 2.600 RESID 65 (K): H 8.197 8.197 8.415 -0.218 RESID 66 (E): N 118.786 118.786 121.475 -2.689 RESID 66 (E): HA 4.254 4.254 4.407 -0.153 RESID 66 (E): C 174.063 174.063 175.650 -1.587 RESID 66 (E): CA 55.823 55.823 54.858 0.965 RESID 66 (E): CB 33.031 33.031 31.385 1.646 RESID 66 (E): H 7.775 7.775 7.886 -0.111 RESID 67 (C): N 114.372 114.372 120.251 -5.879 RESID 67 (C): HA 4.206 4.206 5.326 -1.120 RESID 67 (C): C 175.517 175.517 174.230 1.287 RESID 67 (C): CA 56.431 56.431 56.726 -0.295 RESID 67 (C): CB 29.465 29.465 29.604 -0.139 RESID 67 (C): H 7.586 7.586 8.404 -0.818 RESID 68 (R): N 117.544 117.544 124.144 -6.600 RESID 68 (R): HA 4.406 4.406 4.901 -0.495 RESID 68 (R): C 176.624 176.624 174.867 1.757 RESID 68 (R): CA 55.334 55.334 54.306 1.028 RESID 68 (R): CB 32.376 32.376 34.416 -2.040 RESID 68 (R): H 7.682 7.682 9.041 -1.359 RESID 69 (Y): N 115.996 115.996 121.723 -5.727 RESID 69 (Y): HA 5.819 5.819 4.630 1.189 RESID 69 (Y): C 175.300 175.300 174.938 0.362 RESID 69 (Y): CA 54.379 54.379 57.286 -2.907 RESID 69 (Y): CB 41.998 41.998 40.648 1.351 RESID 69 (Y): H 8.139 8.139 9.032 -0.893 RESID 70 (A): N 121.451 121.451 124.521 -3.070 RESID 70 (A): HA 5.736 5.736 5.457 0.279 RESID 70 (A): C 174.367 174.367 175.056 -0.689 RESID 70 (A): CA 52.458 52.458 50.631 1.827 RESID 70 (A): CB 24.158 24.158 22.416 1.742 RESID 70 (A): H 9.334 9.334 8.352 0.982 RESID 71 (A): N 121.815 121.815 128.272 -6.457 RESID 71 (A): HA 5.868 5.868 5.731 0.137 RESID 71 (A): C 175.495 175.495 175.438 0.057 RESID 71 (A): CA 51.091 51.091 50.293 0.798 RESID 71 (A): CB 21.554 21.554 22.131 -0.577 RESID 71 (A): H 9.059 9.059 9.187 -0.128 RESID 72 (V): N 120.963 120.963 125.454 -4.491 RESID 72 (V): HA 4.505 4.505 4.975 -0.470 RESID 72 (V): C 173.194 173.194 173.721 -0.527 RESID 72 (V): CA 61.276 61.276 60.603 0.673 RESID 72 (V): CB 35.066 35.066 36.461 -1.395 RESID 72 (V): H 8.665 8.665 8.396 0.269 RESID 73 (D): N 128.360 128.360 130.287 -1.927 RESID 73 (D): HA 4.971 4.971 5.001 -0.030 RESID 73 (D): C 175.256 175.256 174.249 1.007 RESID 73 (D): CA 53.891 53.891 53.549 0.342 RESID 73 (D): CB 41.659 41.659 41.731 -0.072 RESID 73 (D): H 8.896 8.896 8.875 0.021 RESID 74 (V): N 127.568 127.568 123.943 3.625 RESID 74 (V): HA 4.194 4.194 4.397 -0.203 RESID 74 (V): C 173.846 173.846 174.037 -0.191 RESID 74 (V): CA 61.846 61.846 59.794 2.052 RESID 74 (V): CB 33.682 33.682 35.837 -2.155 RESID 74 (V): H 9.232 9.232 7.770 1.462 RESID 75 (E): N 126.833 126.833 128.111 -1.278 RESID 75 (E): HA 4.839 4.839 4.620 0.219 RESID 75 (E): C 175.799 175.799 175.008 0.791 RESID 75 (E): CA 55.578 55.578 54.522 1.056 RESID 75 (E): CB 31.647 31.647 29.224 2.422 RESID 75 (E): H 8.560 8.560 8.539 0.021 RESID 76 (V): N 123.421 123.421 125.862 -2.441 RESID 76 (V): HA 4.432 4.432 4.391 0.041 RESID 76 (V): C 174.562 174.562 175.207 -0.645 RESID 76 (V): CA 60.462 60.462 60.606 -0.144 RESID 76 (V): CB 34.822 34.822 34.274 0.548 RESID 76 (V): H 9.032 9.032 7.653 1.379 RESID 77 (T): N 120.606 120.606 118.016 2.590 RESID 77 (T): HA 4.876 4.876 4.984 -0.108 RESID 77 (T): C 173.998 173.998 173.275 0.723 RESID 77 (T): CA 62.172 62.172 59.393 2.779 RESID 77 (T): CB 70.067 70.067 70.209 -0.142 RESID 77 (T): H 8.402 8.402 8.113 0.289 RESID 78 (V): N 122.942 122.942 121.145 1.797 RESID 78 (V): HA 4.384 4.384 4.683 -0.299 RESID 78 (V): C 174.605 174.605 173.948 0.657 RESID 78 (V): CA 60.218 60.218 59.051 1.167 RESID 78 (V): CB 34.740 34.740 34.684 0.056 RESID 78 (V): H 8.781 8.781 8.895 -0.114 RESID 79 (Q): N 123.562 123.562 120.984 2.578 RESID 79 (Q): HA 4.380 4.380 4.623 -0.243 RESID 79 (Q): C 175.647 175.647 174.540 1.107 RESID 79 (Q): CA 55.578 55.578 55.290 0.288 RESID 79 (Q): CB 29.531 29.531 29.387 0.144 RESID 79 (Q): H 8.527 8.527 8.582 -0.055 RESID 80 (R): N 125.030 125.030 123.228 1.802 RESID 80 (R): HA 4.277 4.277 4.592 -0.315 RESID 80 (R): C 175.864 175.864 174.925 0.939 RESID 80 (R): CA 55.904 55.904 54.264 1.641 RESID 80 (R): CB 31.322 31.322 32.523 -1.201 RESID 80 (R): H 8.516 8.516 8.463 0.053 RESID 81 (Q): N 122.473 122.473 119.828 2.645 RESID 81 (Q): HA 4.205 4.205 4.254 -0.049 RESID 81 (Q): C 176.776 176.776 176.965 -0.189 RESID 81 (Q): CA 56.625 56.625 57.081 -0.456 RESID 81 (Q): CB 28.880 28.880 29.393 -0.513 RESID 81 (Q): H 8.609 8.609 8.580 0.029 RESID 82 (G): N 112.685 112.685 108.421 4.264 RESID 82 (G): C 173.498 173.498 172.974 0.524 RESID 82 (G): CA 45.729 45.729 44.854 0.875 RESID 82 (G): H 8.766 8.766 8.666 0.100 RESID 83 (A): N 123.093 123.093 123.856 -0.763 RESID 83 (A): HA 4.409 4.409 4.536 -0.127 RESID 83 (A): C 176.971 176.971 175.108 1.863 RESID 83 (A): CA 52.165 52.165 51.074 1.091 RESID 83 (A): CB 20.251 20.251 20.618 -0.367 RESID 83 (A): H 7.965 7.965 7.811 0.154 RESID 84 (E): N 118.929 118.929 122.153 -3.224 RESID 84 (E): HA 4.254 4.254 4.114 0.140 RESID 84 (E): C 176.928 176.928 176.000 0.928 RESID 84 (E): CA 57.044 57.044 56.466 0.578 RESID 84 (E): CB 30.426 30.426 28.250 2.176 RESID 84 (E): H 8.390 8.390 8.629 -0.239 RESID 85 (G): N 109.042 109.042 112.321 -3.279 RESID 85 (G): C 173.607 173.607 173.044 0.563 RESID 85 (G): CA 44.997 44.997 45.994 -0.997 RESID 85 (G): H 8.220 8.220 8.544 -0.324 RESID 86 (T): N 112.014 112.014 113.675 -1.661 RESID 86 (T): HA 4.792 4.792 4.882 -0.090 RESID 86 (T): C 174.280 174.280 173.374 0.906 RESID 86 (T): CA 61.113 61.113 60.449 0.664 RESID 86 (T): CB 71.532 71.532 70.035 1.497 RESID 86 (T): H 8.172 8.172 7.460 0.712 RESID 87 (S): N 117.161 117.161 122.769 -5.608 RESID 87 (S): HA 4.744 4.744 4.677 0.067 RESID 87 (S): C 172.956 172.956 173.754 -0.798 RESID 87 (S): CA 57.532 57.532 56.703 0.829 RESID 87 (S): CB 65.428 65.428 63.878 1.550 RESID 87 (S): H 8.782 8.782 9.294 -0.512 RESID 88 (T): N 116.763 116.763 124.358 -7.595 RESID 88 (T): HA 5.151 5.151 4.961 0.190 RESID 88 (T): C 173.650 173.650 173.906 -0.256 RESID 88 (T): CA 61.439 61.439 61.754 -0.315 RESID 88 (T): CB 71.125 71.125 69.756 1.369 RESID 88 (T): H 8.404 8.404 8.551 -0.147 RESID 89 (L): N 126.308 126.308 128.133 -1.825 RESID 89 (L): HA 4.612 4.612 4.594 0.018 RESID 89 (L): C 174.171 174.171 175.237 -1.066 RESID 89 (L): CA 54.184 54.184 54.076 0.108 RESID 89 (L): CB 45.078 45.078 45.053 0.025 RESID 89 (L): H 9.039 9.039 8.350 0.689 RESID 90 (N): N 120.749 120.749 121.117 -0.368 RESID 90 (N): HA 5.641 5.641 4.791 0.850 RESID 90 (N): C 174.757 174.757 175.163 -0.406 RESID 90 (N): CA 53.381 53.381 52.479 0.902 RESID 90 (N): CB 40.764 40.764 38.600 2.164 RESID 90 (N): H 8.347 8.347 8.653 -0.306 RESID 91 (K): N 123.843 123.843 124.997 -1.154 RESID 91 (K): HA 4.696 4.696 4.717 -0.021 RESID 91 (K): C 173.629 173.629 175.234 -1.605 RESID 91 (K): CA 54.314 54.314 54.086 0.229 RESID 91 (K): CB 36.531 36.531 33.380 3.151 RESID 91 (K): H 9.087 9.087 7.992 1.095 RESID 92 (V): N 123.150 123.150 127.378 -4.228 RESID 92 (V): HA 5.103 5.103 4.329 0.774 RESID 92 (V): C 175.517 175.517 175.525 -0.008 RESID 92 (V): CA 61.683 61.683 62.524 -0.841 RESID 92 (V): CB 31.973 31.973 32.225 -0.252 RESID 92 (V): H 8.479 8.479 8.667 -0.188 RESID 93 (I): N 120.433 120.433 129.867 -9.434 RESID 93 (I): HA 5.354 5.354 4.517 0.837 RESID 93 (I): C 174.215 174.215 173.798 0.417 RESID 93 (I): CA 59.262 59.262 59.955 -0.692 RESID 93 (I): CB 41.008 41.008 40.854 0.154 RESID 93 (I): H 9.155 9.155 8.267 0.888 RESID 94 (F): N 122.349 122.349 129.547 -7.198 RESID 94 (F): HA 5.581 5.581 5.428 0.153 RESID 94 (F): C 173.042 173.042 173.599 -0.557 RESID 94 (F): CA 56.397 56.397 55.699 0.698 RESID 94 (F): CB 42.392 42.392 40.744 1.648 RESID 94 (F): H 9.002 9.002 8.790 0.212 RESID 95 (V): N 126.937 126.937 128.725 -1.788 RESID 95 (V): HA 4.706 4.706 4.555 0.151 RESID 95 (V): C 174.128 174.128 174.391 -0.263 RESID 95 (V): CA 60.508 60.508 60.528 -0.020 RESID 95 (V): CB 35.554 35.554 32.632 2.922 RESID 95 (V): H 8.978 8.978 8.980 -0.002 RESID 96 (Q): N 124.946 124.946 125.874 -0.928 RESID 96 (Q): HA 4.732 4.732 4.380 0.352 RESID 96 (Q): C 172.912 172.912 174.720 -1.808 RESID 96 (Q): CA 55.421 55.421 54.397 1.024 RESID 96 (Q): CB 31.403 31.403 29.620 1.783 RESID 96 (Q): H 8.516 8.516 8.710 -0.194 RESID 97 (Y): N 129.236 129.236 125.046 4.190 RESID 97 (Y): HA 5.019 5.019 5.459 -0.440 RESID 97 (Y): C 174.844 174.844 174.883 -0.039 RESID 97 (Y): CA 57.244 57.244 56.536 0.708 RESID 97 (Y): CB 41.252 41.252 39.251 2.001 RESID 97 (Y): H 9.030 9.030 9.221 -0.191 RESID 98 (C): N 127.084 127.084 122.659 4.425 RESID 98 (C): HA 4.732 4.732 4.854 -0.122 RESID 98 (C): CA 54.602 54.602 55.849 -1.248 RESID 98 (C): CB 29.042 29.042 31.246 -2.204 RESID 98 (C): H 8.227 8.227 9.385 -1.158 RESID 99 (P): HA 4.743 4.743 4.567 0.176 RESID 99 (P): C 177.492 177.492 176.474 1.018 RESID 99 (P): CA 62.579 62.579 62.814 -0.235 RESID 99 (P): CB 32.461 32.461 33.167 -0.706 RESID 100 (D): N 120.420 120.420 119.505 0.915 RESID 100 (D): HA 4.218 4.218 4.347 -0.129 RESID 100 (D): C 176.993 176.993 177.041 -0.048 RESID 100 (D): CA 57.369 57.369 56.045 1.324 RESID 100 (D): CB 40.682 40.682 41.014 -0.332 RESID 100 (D): H 8.584 8.584 8.658 -0.074 RESID 101 (N): N 112.580 112.580 117.219 -4.639 RESID 101 (N): HA 4.791 4.791 4.577 0.214 RESID 101 (N): C 175.256 175.256 174.237 1.019 RESID 101 (N): CA 52.784 52.784 53.308 -0.524 RESID 101 (N): CB 38.078 38.078 37.926 0.152 RESID 101 (N): H 8.055 8.055 8.197 -0.142 RESID 102 (A): N 123.140 123.140 123.168 -0.028 RESID 102 (A): HA 4.541 4.541 4.332 0.209 RESID 102 (A): CA 51.547 51.547 50.270 1.278 RESID 102 (A): CB 17.402 17.402 18.491 -1.089 RESID 102 (A): H 7.207 7.207 7.206 0.001 RESID 103 (P): HA 4.432 4.432 4.301 0.131 RESID 103 (P): C 178.208 178.208 177.601 0.607 RESID 103 (P): CA 63.148 63.148 62.899 0.249 RESID 103 (P): CB 32.380 32.380 32.170 0.210 RESID 104 (V): N 125.953 125.953 125.464 0.489 RESID 104 (V): HA 3.596 3.596 3.595 0.001 RESID 104 (V): C 177.210 177.210 178.217 -1.007 RESID 104 (V): CA 66.893 66.893 66.797 0.096 RESID 104 (V): CB 31.973 31.973 31.716 0.257 RESID 104 (V): H 8.747 8.747 8.660 0.087 RESID 105 (R): N 118.556 118.556 120.413 -1.857 RESID 105 (R): HA 4.085 4.085 4.168 -0.083 RESID 105 (R): C 179.185 179.185 178.750 0.435 RESID 105 (R): CA 59.648 59.648 59.311 0.337 RESID 105 (R): CB 29.694 29.694 29.212 0.482 RESID 105 (R): H 8.866 8.866 8.472 0.394 RESID 106 (R): N 118.188 118.188 119.556 -1.368 RESID 106 (R): HA 4.218 4.218 4.120 0.098 RESID 106 (R): C 177.991 177.991 178.488 -0.497 RESID 106 (R): CA 58.579 58.579 59.085 -0.506 RESID 106 (R): CB 30.101 30.101 29.820 0.281 RESID 106 (R): H 7.140 7.140 8.328 -1.188 RESID 107 (R): N 119.484 119.484 120.358 -0.874 RESID 107 (R): HA 4.015 4.015 4.066 -0.051 RESID 107 (R): C 179.424 179.424 178.631 0.793 RESID 107 (R): CA 60.625 60.625 58.962 1.663 RESID 107 (R): CB 30.263 30.263 29.563 0.700 RESID 107 (R): H 8.246 8.246 8.636 -0.390 RESID 108 (M): N 117.193 117.193 120.057 -2.864 RESID 108 (M): HA 4.218 4.218 4.296 -0.078 RESID 108 (M): C 178.968 178.968 178.095 0.873 RESID 108 (M): CA 58.671 58.671 57.787 0.884 RESID 108 (M): CB 32.380 32.380 32.014 0.366 RESID 108 (M): H 8.599 8.599 8.271 0.328 RESID 109 (L): N 123.421 123.421 120.046 3.375 RESID 109 (L): HA 4.194 4.194 3.908 0.286 RESID 109 (L): C 180.444 180.444 179.091 1.353 RESID 109 (L): CA 58.183 58.183 57.819 0.364 RESID 109 (L): CB 42.392 42.392 41.359 1.033 RESID 109 (L): H 7.924 7.924 7.577 0.347 RESID 110 (Y): N 120.798 120.798 120.909 -0.111 RESID 110 (Y): HA 4.193 4.193 4.292 -0.099 RESID 110 (Y): C 180.574 180.574 177.996 2.578 RESID 110 (Y): CA 61.602 61.602 61.301 0.301 RESID 110 (Y): CB 37.833 37.833 38.534 -0.701 RESID 110 (Y): H 8.761 8.761 8.688 0.073 RESID 111 (A): N 123.703 123.703 119.365 4.338 RESID 111 (A): HA 4.362 4.362 3.962 0.400 RESID 111 (A): C 180.314 180.314 180.033 0.281 RESID 111 (A): CA 55.660 55.660 54.862 0.798 RESID 111 (A): CB 18.461 18.461 18.206 0.255 RESID 111 (A): H 8.668 8.668 8.505 0.163 RESID 112 (S): N 112.404 112.404 112.618 -0.214 RESID 112 (S): HA 4.360 4.360 4.348 0.012 RESID 112 (S): C 176.949 176.949 175.450 1.499 RESID 112 (S): CA 60.869 60.869 60.953 -0.084 RESID 112 (S): CB 63.474 63.474 63.033 0.441 RESID 112 (S): H 8.532 8.532 8.274 0.258 RESID 113 (S): N 115.828 115.828 117.122 -1.294 RESID 113 (S): HA 4.552 4.552 4.369 0.183 RESID 113 (S): C 173.390 173.390 175.113 -1.723 RESID 113 (S): CA 60.218 60.218 58.814 1.404 RESID 113 (S): CB 63.393 63.393 62.372 1.021 RESID 113 (S): H 7.607 7.607 7.575 0.032 RESID 114 (V): N 119.484 119.484 123.275 -3.791 RESID 114 (V): HA 3.357 3.357 3.435 -0.078 RESID 114 (V): C 176.016 176.016 177.413 -1.397 RESID 114 (V): CA 64.614 64.614 66.506 -1.892 RESID 114 (V): CB 31.891 31.891 31.404 0.488 RESID 114 (V): H 6.999 6.999 7.092 -0.093 RESID 115 (R): N 121.686 121.686 119.051 2.635 RESID 115 (R): HA 3.700 3.700 3.893 -0.193 RESID 115 (R): C 178.360 178.360 177.900 0.460 RESID 115 (R): CA 59.892 59.892 58.772 1.121 RESID 115 (R): CB 29.205 29.205 29.737 -0.532 RESID 115 (R): H 7.740 7.740 7.550 0.190 RESID 116 (A): N 121.346 121.346 121.251 0.095 RESID 116 (A): HA 4.039 4.039 3.986 0.053 RESID 116 (A): C 180.335 180.335 179.689 0.646 RESID 116 (A): CA 54.764 54.764 54.815 -0.051 RESID 116 (A): CB 17.891 17.891 18.195 -0.304 RESID 116 (A): H 7.737 7.737 7.742 -0.005 RESID 117 (L): N 119.203 119.203 115.870 3.333 RESID 117 (L): HA 3.655 3.655 3.934 -0.279 RESID 117 (L): C 177.449 177.449 178.673 -1.224 RESID 117 (L): CA 57.857 57.857 57.007 0.850 RESID 117 (L): CB 41.578 41.578 40.534 1.044 RESID 117 (L): H 6.785 6.785 7.666 -0.881 RESID 118 (K): N 114.804 114.804 120.158 -5.354 RESID 118 (K): HA 4.362 4.362 3.556 0.806 RESID 118 (K): C 178.686 178.686 178.031 0.655 RESID 118 (K): CA 59.974 59.974 59.065 0.909 RESID 118 (K): CB 32.461 32.461 32.039 0.421 RESID 118 (K): H 8.132 8.132 7.512 0.620 RESID 119 (A): N 119.833 119.833 118.941 0.892 RESID 119 (A): HA 4.157 4.157 4.175 -0.018 RESID 119 (A): C 180.183 180.183 180.181 0.002 RESID 119 (A): CA 54.439 54.439 54.626 -0.187 RESID 119 (A): CB 18.379 18.379 18.311 0.068 RESID 119 (A): H 8.068 8.068 7.349 0.719 RESID 120 (S): N 112.312 112.312 114.956 -2.644 RESID 120 (S): HA 4.073 4.073 4.198 -0.125 RESID 120 (S): C 175.799 175.799 175.522 0.277 RESID 120 (S): CA 61.602 61.602 60.924 0.678 RESID 120 (S): CB 63.555 63.555 63.174 0.381 RESID 120 (S): H 7.713 7.713 7.536 0.177 RESID 121 (L): N 116.812 116.812 119.933 -3.121 RESID 121 (L): HA 4.085 4.085 4.168 -0.083 RESID 121 (L): C 176.125 176.125 176.153 -0.028 RESID 121 (L): CA 55.904 55.904 53.869 2.035 RESID 121 (L): CB 41.252 41.252 41.606 -0.354 RESID 121 (L): H 7.272 7.272 7.235 0.037 RESID 122 (G): N 108.734 108.734 106.898 1.836 RESID 122 (G): C 176.754 176.754 174.991 1.763 RESID 122 (G): CA 47.276 47.276 45.831 1.444 RESID 122 (G): H 7.377 7.377 7.466 -0.089 RESID 123 (L): N 116.950 116.950 119.802 -2.852 RESID 123 (L): HA 4.145 4.145 4.232 -0.087 RESID 123 (L): C 178.187 178.187 177.907 0.280 RESID 123 (L): CA 53.950 53.950 53.677 0.273 RESID 123 (L): CB 41.903 41.903 40.364 1.539 RESID 123 (L): H 8.201 8.201 7.327 0.874 RESID 124 (E): N 120.328 120.328 121.763 -1.435 RESID 124 (E): HA 3.704 3.704 3.876 -0.172 RESID 124 (E): C 176.970 176.970 177.701 -0.731 RESID 124 (E): CA 60.462 60.462 59.263 1.200 RESID 124 (E): CB 29.205 29.205 28.628 0.577 RESID 124 (E): H 9.213 9.213 8.594 0.619 RESID 125 (S): N 110.938 110.938 114.046 -3.108 RESID 125 (S): HA 4.456 4.456 4.397 0.059 RESID 125 (S): C 174.475 174.475 173.922 0.553 RESID 125 (S): CA 58.590 58.590 57.921 0.669 RESID 125 (S): CB 63.555 63.555 63.343 0.212 RESID 125 (S): H 8.308 8.308 8.258 0.050 RESID 126 (L): N 121.193 121.193 121.388 -0.195 RESID 126 (L): HA 4.469 4.469 4.371 0.098 RESID 126 (L): C 177.774 177.774 176.113 1.661 RESID 126 (L): CA 54.927 54.927 53.904 1.023 RESID 126 (L): CB 42.066 42.066 42.859 -0.793 RESID 126 (L): H 7.178 7.178 7.181 -0.003 RESID 127 (F): N 125.109 125.109 119.228 5.881 RESID 127 (F): HA 4.348 4.348 4.616 -0.268 RESID 127 (F): C 173.542 173.542 175.245 -1.703 RESID 127 (F): CA 59.816 59.816 58.334 1.482 RESID 127 (F): CB 39.950 39.950 40.218 -0.268 RESID 127 (F): H 9.050 9.050 9.010 0.040 RESID 128 (Q): N 125.953 125.953 123.114 2.839 RESID 128 (Q): HA 5.510 5.510 5.572 -0.062 RESID 128 (Q): C 174.736 174.736 174.582 0.154 RESID 128 (Q): CA 53.532 53.532 54.577 -1.045 RESID 128 (Q): CB 31.973 31.973 31.221 0.752 RESID 128 (Q): H 7.618 7.618 8.617 -0.999 RESID 129 (V): N 123.703 123.703 126.231 -2.528 RESID 129 (V): HA 4.075 4.075 4.495 -0.420 RESID 129 (V): C 174.736 174.736 174.074 0.662 RESID 129 (V): CA 61.439 61.439 60.774 0.665 RESID 129 (V): CB 34.984 34.984 34.875 0.109 RESID 129 (V): H 8.948 8.948 9.255 -0.307 RESID 130 (Q): N 129.187 129.187 122.930 6.257 RESID 130 (Q): HA 4.731 4.731 5.241 -0.510 RESID 130 (Q): C 173.780 173.780 174.372 -0.592 RESID 130 (Q): CA 55.009 55.009 54.096 0.912 RESID 130 (Q): CB 28.391 28.391 31.498 -3.107 RESID 130 (Q): H 8.988 8.988 8.473 0.515 RESID 131 (A): N 127.359 127.359 127.490 -0.131 RESID 131 (A): HA 4.816 4.816 4.896 -0.080 RESID 131 (A): C 174.909 174.909 176.065 -1.156 RESID 131 (A): CA 50.765 50.765 51.020 -0.255 RESID 131 (A): CB 23.751 23.751 22.380 1.371 RESID 131 (A): H 8.663 8.663 8.894 -0.231 RESID 132 (S): N 116.281 116.281 117.634 -1.353 RESID 132 (S): HA 4.085 4.085 4.626 -0.541 RESID 132 (S): C 172.087 172.087 174.301 -2.214 RESID 132 (S): CA 57.667 57.667 59.587 -1.920 RESID 132 (S): CB 65.916 65.916 64.695 1.220 RESID 132 (S): H 9.369 9.369 8.949 0.420 RESID 133 (E): N 119.487 119.487 118.600 0.887 RESID 133 (E): HA 4.827 4.827 4.571 0.256 RESID 133 (E): C 177.666 177.666 176.790 0.876 RESID 133 (E): CA 54.998 54.998 55.350 -0.352 RESID 133 (E): CB 33.112 33.112 31.240 1.872 RESID 133 (E): H 7.739 7.739 7.830 -0.091 RESID 134 (M): N 122.237 122.237 119.148 3.089 RESID 134 (M): HA 4.529 4.529 4.392 0.137 RESID 134 (M): C 180.856 180.856 175.919 4.937 RESID 134 (M): CA 56.593 56.593 57.575 -0.982 RESID 134 (M): CB 29.042 29.042 32.127 -3.084 RESID 134 (M): H 9.143 9.143 8.776 0.367 RESID 135 (S): N 116.214 116.214 115.448 0.766 RESID 135 (S): HA 4.205 4.205 4.376 -0.171 RESID 135 (S): C 176.993 176.993 175.713 1.280 RESID 135 (S): CA 61.216 61.216 60.174 1.042 RESID 135 (S): CB 62.253 62.253 63.121 -0.868 RESID 135 (S): H 8.659 8.659 7.957 0.702 RESID 136 (D): N 122.296 122.296 122.004 0.292 RESID 136 (D): HA 4.553 4.553 4.628 -0.075 RESID 136 (D): C 175.647 175.647 177.133 -1.486 RESID 136 (D): CA 56.881 56.881 55.508 1.373 RESID 136 (D): CB 41.659 41.659 41.324 0.335 RESID 136 (D): H 7.861 7.861 7.627 0.234 RESID 137 (L): N 113.859 113.859 114.373 -0.514 RESID 137 (L): HA 4.517 4.517 4.609 -0.092 RESID 137 (L): C 176.038 176.038 176.636 -0.598 RESID 137 (L): CA 53.218 53.218 54.489 -1.270 RESID 137 (L): CB 41.822 41.822 41.304 0.518 RESID 137 (L): H 7.617 7.617 7.336 0.281 RESID 138 (D): N 119.906 119.906 120.666 -0.760 RESID 138 (D): HA 4.325 4.325 4.529 -0.204 RESID 138 (D): C 175.842 175.842 177.327 -1.485 RESID 138 (D): CA 55.985 55.985 54.486 1.499 RESID 138 (D): CB 43.287 43.287 42.957 0.330 RESID 138 (D): H 7.119 7.119 7.384 -0.265 RESID 139 (E): N 128.062 128.062 126.027 2.035 RESID 139 (E): HA 3.309 3.309 3.868 -0.559 RESID 139 (E): C 177.275 177.275 177.668 -0.393 RESID 139 (E): CA 60.299 60.299 59.015 1.284 RESID 139 (E): CB 30.508 30.508 28.951 1.557 RESID 139 (E): H 8.943 8.943 8.871 0.072 RESID 140 (K): N 115.993 115.993 118.399 -2.406 RESID 140 (K): HA 3.894 3.894 3.958 -0.064 RESID 140 (K): C 179.771 179.771 178.941 0.830 RESID 140 (K): CA 59.555 59.555 58.903 0.652 RESID 140 (K): CB 31.973 31.973 31.644 0.329 RESID 140 (K): H 8.243 8.243 7.896 0.347 RESID 141 (S): N 116.877 116.877 115.497 1.380 RESID 141 (S): HA 4.184 4.184 4.516 -0.332 RESID 141 (S): C 175.973 175.973 176.255 -0.282 RESID 141 (S): CA 61.737 61.737 61.551 0.186 RESID 141 (S): CB 62.986 62.986 64.413 -1.427 RESID 141 (S): H 7.856 7.856 7.993 -0.137 RESID 142 (V): N 121.874 121.874 122.575 -0.701 RESID 142 (V): HA 3.776 3.776 3.605 0.171 RESID 142 (V): C 178.165 178.165 177.219 0.946 RESID 142 (V): CA 66.730 66.730 67.340 -0.610 RESID 142 (V): CB 32.380 32.380 31.372 1.008 RESID 142 (V): H 8.476 8.476 7.599 0.877 RESID 143 (K): N 116.141 116.141 120.036 -3.895 RESID 143 (K): HA 3.619 3.619 3.983 -0.364 RESID 143 (K): C 178.512 178.512 178.974 -0.462 RESID 143 (K): CA 61.276 61.276 59.238 2.038 RESID 143 (K): CB 32.136 32.136 31.873 0.263 RESID 143 (K): H 8.157 8.157 7.729 0.428 RESID 144 (S): N 113.862 113.862 115.442 -1.580 RESID 144 (S): HA 4.158 4.158 4.126 0.032 RESID 144 (S): C 177.340 177.340 176.462 0.878 RESID 144 (S): CA 61.769 61.769 62.250 -0.481 RESID 144 (S): CB 62.986 62.986 63.011 -0.025 RESID 144 (S): H 7.754 7.754 7.704 0.050 RESID 145 (D): N 123.316 123.316 121.917 1.399 RESID 145 (D): HA 4.408 4.408 4.370 0.038 RESID 145 (D): C 178.708 178.708 178.210 0.498 RESID 145 (D): CA 57.369 57.369 56.818 0.551 RESID 145 (D): CB 40.194 40.194 40.971 -0.777 RESID 145 (D): H 8.172 8.172 8.337 -0.165 RESID 146 (L): N 121.453 121.453 120.566 0.887 RESID 146 (L): HA 3.058 3.058 4.007 -0.949 RESID 146 (L): C 178.447 178.447 178.347 0.100 RESID 146 (L): CA 57.369 57.369 57.386 -0.018 RESID 146 (L): CB 42.636 42.636 42.125 0.511 RESID 146 (L): H 8.186 8.186 7.831 0.355 RESID 147 (M): N 115.468 115.468 116.602 -1.134 RESID 147 (M): HA 4.314 4.314 4.459 -0.145 RESID 147 (M): C 177.839 177.839 178.445 -0.606 RESID 147 (M): CA 56.311 56.311 58.474 -2.163 RESID 147 (M): CB 31.891 31.891 32.277 -0.386 RESID 147 (M): H 7.622 7.622 7.902 -0.280 RESID 148 (S): N 115.203 115.203 114.756 0.447 RESID 148 (S): HA 4.338 4.338 4.258 0.080 RESID 148 (S): C 174.953 174.953 176.332 -1.379 RESID 148 (S): CA 60.137 60.137 61.057 -0.920 RESID 148 (S): CB 63.637 63.637 63.259 0.378 RESID 148 (S): H 7.836 7.836 7.634 0.202 RESID 149 (N): N 119.635 119.635 119.743 -0.108 RESID 149 (N): HA 4.683 4.683 4.698 -0.015 RESID 149 (N): C 174.953 174.953 177.041 -2.088 RESID 149 (N): CA 54.439 54.439 53.785 0.654 RESID 149 (N): CB 39.706 39.706 37.698 2.008 RESID 149 (N): H 8.040 8.040 7.630 0.410 RESID 150 (Q): N 118.805 118.805 119.646 -0.841 RESID 150 (Q): HA 4.313 4.313 3.983 0.330 RESID 150 (Q): C 175.365 175.365 177.457 -2.092 RESID 150 (Q): CA 55.823 55.823 59.924 -4.101 RESID 150 (Q): CB 29.287 29.287 28.826 0.461 RESID 150 (Q): H 8.041 8.041 7.938 0.103 RESID 151 (R): N 122.082 122.082 115.185 6.897 RESID 151 (R): HA 4.362 4.362 4.523 -0.161 RESID 151 (R): C 175.213 175.213 175.496 -0.283 RESID 151 (R): CA 56.332 56.332 56.480 -0.148 RESID 151 (R): CB 30.426 30.426 30.211 0.215 RESID 151 (R): H 8.221 8.221 7.789 0.432 N HA C CA CB H RESID 3 (S): -1.723 -0.261 0.201 0.451 0.045 -0.373 RESID 4 (G): -0.403 ----- -0.289 0.189 ----- -0.083 RESID 5 (V): -2.296 0.049 0.013 0.331 0.098 0.032 RESID 6 (K): -4.940 0.097 -0.038 -0.628 1.281 -0.522 RESID 7 (V): 3.467 -0.390 0.611 2.417 -0.773 0.526 RESID 8 (D): 3.506 -0.310 0.577 3.266 1.707 0.721 RESID 9 (P): ----- -0.031 -0.785 0.625 -0.051 ----- RESID 10 (S): -1.622 -0.006 0.952 -0.692 -0.436 0.755 RESID 11 (C): 2.050 -0.310 -0.582 1.462 0.017 -0.886 RESID 12 (K): -2.384 -0.171 -0.750 0.213 0.601 -0.012 RESID 13 (N): -1.468 -0.045 -0.043 0.533 0.244 -0.886 RESID 14 (A): -2.310 0.124 0.094 0.771 0.016 0.066 RESID 15 (Y): -1.968 -0.138 -0.239 0.378 1.081 0.371 RESID 16 (D): 0.990 -0.020 0.403 -0.104 -0.318 0.781 RESID 17 (L): -0.250 -0.107 -0.023 -0.121 0.231 -0.425 RESID 18 (L): 4.202 -0.511 -2.618 2.091 2.516 -0.678 RESID 19 (H): -2.309 -0.890 -2.011 -0.537 -0.073 0.261 RESID 20 (N): -3.216 0.027 0.149 -0.597 -1.230 0.146 RESID 21 (K): -4.478 0.189 -0.078 -0.162 0.906 -1.082 RESID 22 (H): 4.547 0.324 -0.168 -0.145 -0.447 -1.317 RESID 23 (Q): -2.675 0.050 -0.682 -1.591 0.536 -0.172 RESID 24 (H): -2.723 -0.697 0.283 -1.268 -0.025 -0.743 RESID 25 (S): 0.132 -0.108 -0.410 0.120 -1.275 -1.280 RESID 26 (Y): -6.728 -0.415 -0.028 0.857 -0.810 -0.645 RESID 27 (I): -1.761 -0.478 0.539 1.871 2.398 0.249 RESID 28 (I): -2.629 -0.336 -0.427 0.935 0.519 -0.097 RESID 29 (F): 0.867 -0.072 -0.961 -0.552 0.299 -0.084 RESID 30 (K): -2.228 0.136 -1.762 -0.336 1.575 -0.339 RESID 31 (I): -1.065 0.092 -1.430 -0.167 -0.080 -0.656 RESID 32 (D): 2.190 -0.574 ----- 1.353 -6.489 0.252 RESID 33 (K): ----- 0.391 -1.113 -0.840 -2.711 ----- RESID 34 (N): -1.448 0.072 -1.246 -0.943 1.276 -0.079 RESID 35 (D): -3.125 ----- 0.431 0.141 1.442 0.080 RESID 36 (T): ----- 0.644 2.759 -0.909 5.382 ----- RESID 37 (A): -3.025 0.194 -0.670 1.270 0.222 -0.828 RESID 38 (I): -4.426 0.080 -0.723 -1.109 1.392 -0.354 RESID 39 (V): -8.132 0.011 0.573 0.324 -1.558 0.158 RESID 40 (V): -1.338 -0.261 -1.020 -0.771 1.192 -0.504 RESID 41 (E): 0.282 -0.036 -0.074 -0.236 1.984 0.224 RESID 42 (K): -3.279 0.186 -0.412 -1.027 1.131 -0.036 RESID 43 (V): -3.681 -0.352 0.003 0.307 0.218 0.132 RESID 44 (G): 1.866 ----- 0.739 0.123 ----- -0.268 RESID 45 (E): -1.139 0.112 -2.584 -0.237 0.705 0.317 RESID 48 (A): -4.199 -0.351 1.298 2.022 -2.144 -0.070 RESID 49 (P): ----- 0.324 0.581 0.054 -0.355 ----- RESID 50 (Y): 5.426 -0.003 -0.757 0.623 0.733 0.595 RESID 51 (A): -4.094 -0.033 0.059 -0.352 1.012 0.392 RESID 52 (E): -1.667 -0.017 -0.913 0.146 0.341 -0.045 RESID 53 (F): -1.192 -0.942 -1.422 -1.338 -2.186 -1.219 RESID 54 (V): -0.634 -0.996 -1.060 0.764 0.615 -0.515 RESID 55 (E): -1.893 -0.155 -0.440 -0.988 0.129 -0.671 RESID 56 (E): 0.747 -0.207 0.291 0.212 -0.800 -0.377 RESID 57 (M): -0.691 -0.353 -0.094 -0.811 -2.381 0.571 RESID 58 (K): -0.756 -0.177 -0.390 0.581 0.537 0.054 RESID 59 (K): -0.244 -0.239 -0.260 0.354 0.727 -0.457 RESID 60 (L): 2.374 -0.338 2.114 0.139 1.215 -0.170 RESID 61 (V): -10.338 0.626 0.326 -4.428 0.054 0.452 RESID 62 (E): 4.700 0.064 -0.598 0.680 0.267 -0.353 RESID 63 (D): -1.540 -0.070 0.908 -0.086 -1.309 0.633 RESID 64 (G): 0.512 ----- 0.481 1.101 ----- 0.368 RESID 65 (K): -7.078 -0.090 0.741 0.669 2.600 -0.218 RESID 66 (E): -2.689 -0.153 -1.587 0.965 1.646 -0.111 RESID 67 (C): -5.879 -1.120 1.287 -0.295 -0.139 -0.818 RESID 68 (R): -6.600 -0.495 1.757 1.028 -2.040 -1.359 RESID 69 (Y): -5.727 1.189 0.362 -2.907 1.351 -0.893 RESID 70 (A): -3.070 0.279 -0.689 1.827 1.742 0.982 RESID 71 (A): -6.457 0.137 0.057 0.798 -0.577 -0.128 RESID 72 (V): -4.491 -0.470 -0.527 0.673 -1.395 0.269 RESID 73 (D): -1.927 -0.030 1.007 0.342 -0.072 0.021 RESID 74 (V): 3.625 -0.203 -0.191 2.052 -2.155 1.462 RESID 75 (E): -1.278 0.219 0.791 1.056 2.422 0.021 RESID 76 (V): -2.441 0.041 -0.645 -0.144 0.548 1.379 RESID 77 (T): 2.590 -0.108 0.723 2.779 -0.142 0.289 RESID 78 (V): 1.797 -0.299 0.657 1.167 0.056 -0.114 RESID 79 (Q): 2.578 -0.243 1.107 0.288 0.144 -0.055 RESID 80 (R): 1.802 -0.315 0.939 1.641 -1.201 0.053 RESID 81 (Q): 2.645 -0.049 -0.189 -0.456 -0.513 0.029 RESID 82 (G): 4.264 ----- 0.524 0.875 ----- 0.100 RESID 83 (A): -0.763 -0.127 1.863 1.091 -0.367 0.154 RESID 84 (E): -3.224 0.140 0.928 0.578 2.176 -0.239 RESID 85 (G): -3.279 ----- 0.563 -0.997 ----- -0.324 RESID 86 (T): -1.661 -0.090 0.906 0.664 1.497 0.712 RESID 87 (S): -5.608 0.067 -0.798 0.829 1.550 -0.512 RESID 88 (T): -7.595 0.190 -0.256 -0.315 1.369 -0.147 RESID 89 (L): -1.825 0.018 -1.066 0.108 0.025 0.689 RESID 90 (N): -0.368 0.850 -0.406 0.902 2.164 -0.306 RESID 91 (K): -1.154 -0.021 -1.605 0.229 3.151 1.095 RESID 92 (V): -4.228 0.774 -0.008 -0.841 -0.252 -0.188 RESID 93 (I): -9.434 0.837 0.417 -0.692 0.154 0.888 RESID 94 (F): -7.198 0.153 -0.557 0.698 1.648 0.212 RESID 95 (V): -1.788 0.151 -0.263 -0.020 2.922 -0.002 RESID 96 (Q): -0.928 0.352 -1.808 1.024 1.783 -0.194 RESID 97 (Y): 4.190 -0.440 -0.039 0.708 2.001 -0.191 RESID 98 (C): 4.425 -0.122 ----- -1.248 -2.204 -1.158 RESID 99 (P): ----- 0.176 1.018 -0.235 -0.706 ----- RESID 100 (D): 0.915 -0.129 -0.048 1.324 -0.332 -0.074 RESID 101 (N): -4.639 0.214 1.019 -0.524 0.152 -0.142 RESID 102 (A): -0.028 0.209 ----- 1.278 -1.089 0.001 RESID 103 (P): ----- 0.131 0.607 0.249 0.210 ----- RESID 104 (V): 0.489 0.001 -1.007 0.096 0.257 0.087 RESID 105 (R): -1.857 -0.083 0.435 0.337 0.482 0.394 RESID 106 (R): -1.368 0.098 -0.497 -0.506 0.281 -1.188 RESID 107 (R): -0.874 -0.051 0.793 1.663 0.700 -0.390 RESID 108 (M): -2.864 -0.078 0.873 0.884 0.366 0.328 RESID 109 (L): 3.375 0.286 1.353 0.364 1.033 0.347 RESID 110 (Y): -0.111 -0.099 2.578 0.301 -0.701 0.073 RESID 111 (A): 4.338 0.400 0.281 0.798 0.255 0.163 RESID 112 (S): -0.214 0.012 1.499 -0.084 0.441 0.258 RESID 113 (S): -1.294 0.183 -1.723 1.404 1.021 0.032 RESID 114 (V): -3.791 -0.078 -1.397 -1.892 0.488 -0.093 RESID 115 (R): 2.635 -0.193 0.460 1.121 -0.532 0.190 RESID 116 (A): 0.095 0.053 0.646 -0.051 -0.304 -0.005 RESID 117 (L): 3.333 -0.279 -1.224 0.850 1.044 -0.881 RESID 118 (K): -5.354 0.806 0.655 0.909 0.421 0.620 RESID 119 (A): 0.892 -0.018 0.002 -0.187 0.068 0.719 RESID 120 (S): -2.644 -0.125 0.277 0.678 0.381 0.177 RESID 121 (L): -3.121 -0.083 -0.028 2.035 -0.354 0.037 RESID 122 (G): 1.836 ----- 1.763 1.444 ----- -0.089 RESID 123 (L): -2.852 -0.087 0.280 0.273 1.539 0.874 RESID 124 (E): -1.435 -0.172 -0.731 1.200 0.577 0.619 RESID 125 (S): -3.108 0.059 0.553 0.669 0.212 0.050 RESID 126 (L): -0.195 0.098 1.661 1.023 -0.793 -0.003 RESID 127 (F): 5.881 -0.268 -1.703 1.482 -0.268 0.040 RESID 128 (Q): 2.839 -0.062 0.154 -1.045 0.752 -0.999 RESID 129 (V): -2.528 -0.420 0.662 0.665 0.109 -0.307 RESID 130 (Q): 6.257 -0.510 -0.592 0.912 -3.107 0.515 RESID 131 (A): -0.131 -0.080 -1.156 -0.255 1.371 -0.231 RESID 132 (S): -1.353 -0.541 -2.214 -1.920 1.220 0.420 RESID 133 (E): 0.887 0.256 0.876 -0.352 1.872 -0.091 RESID 134 (M): 3.089 0.137 4.937 -0.982 -3.084 0.367 RESID 135 (S): 0.766 -0.171 1.280 1.042 -0.868 0.702 RESID 136 (D): 0.292 -0.075 -1.486 1.373 0.335 0.234 RESID 137 (L): -0.514 -0.092 -0.598 -1.270 0.518 0.281 RESID 138 (D): -0.760 -0.204 -1.485 1.499 0.330 -0.265 RESID 139 (E): 2.035 -0.559 -0.393 1.284 1.557 0.072 RESID 140 (K): -2.406 -0.064 0.830 0.652 0.329 0.347 RESID 141 (S): 1.380 -0.332 -0.282 0.186 -1.427 -0.137 RESID 142 (V): -0.701 0.171 0.946 -0.610 1.008 0.877 RESID 143 (K): -3.895 -0.364 -0.462 2.038 0.263 0.428 RESID 144 (S): -1.580 0.032 0.878 -0.481 -0.025 0.050 RESID 145 (D): 1.399 0.038 0.498 0.551 -0.777 -0.165 RESID 146 (L): 0.887 -0.949 0.100 -0.018 0.511 0.355 RESID 147 (M): -1.134 -0.145 -0.606 -2.163 -0.386 -0.280 RESID 148 (S): 0.447 0.080 -1.379 -0.920 0.378 0.202 RESID 149 (N): -0.108 -0.015 -2.088 0.654 2.008 0.410 RESID 150 (Q): -0.841 0.330 -2.092 -4.101 0.461 0.103 RESID 151 (R): 6.897 -0.161 -0.283 -0.148 0.215 0.432 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 142 Average Difference: 0.922 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 153 Average Difference: 0.046 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 145 Average Difference: 0.019 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 148 Average Difference: -0.240 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 142 Average Difference: -0.252 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 142 Average Difference: 0.003 +/- 0.533 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 122.070 4.085 RESID 2 (A): HA 4.342 4.342 4.769 -0.427 RESID 2 (A): C 177.458 177.458 174.613 2.845 RESID 2 (A): CA 52.816 52.816 51.908 0.908 RESID 2 (A): CB 19.437 19.437 21.299 -1.862 RESID 2 (A): H 8.404 8.404 8.582 -0.178 RESID 3 (S): N 115.406 115.406 113.861 1.545 RESID 3 (S): HA 4.409 4.409 4.587 -0.178 RESID 3 (S): C 174.739 174.739 174.740 -0.001 RESID 3 (S): CA 58.346 58.346 57.273 1.073 RESID 3 (S): CB 64.207 64.207 66.012 -1.805 RESID 3 (S): H 8.283 8.283 8.145 0.138 RESID 4 (G): N 110.853 110.853 107.494 3.359 RESID 4 (G): C 173.502 173.502 173.093 0.409 RESID 4 (G): CA 45.078 45.078 44.872 0.206 RESID 4 (G): H 8.358 8.358 8.267 0.091 RESID 5 (V): N 119.781 119.781 121.567 -1.786 RESID 5 (V): HA 3.883 3.883 3.928 -0.045 RESID 5 (V): C 175.390 175.390 176.263 -0.873 RESID 5 (V): CA 62.518 62.518 61.811 0.707 RESID 5 (V): CB 32.705 32.705 31.767 0.938 RESID 5 (V): H 7.836 7.836 7.818 0.018 RESID 6 (K): N 124.873 124.873 128.331 -3.458 RESID 6 (K): HA 4.469 4.469 4.282 0.187 RESID 6 (K): C 175.278 175.278 175.618 -0.340 RESID 6 (K): CA 54.927 54.927 56.142 -1.215 RESID 6 (K): CB 34.577 34.577 32.949 1.628 RESID 6 (K): H 7.988 7.988 7.987 0.001 RESID 7 (V): N 122.213 122.213 120.319 1.894 RESID 7 (V): HA 3.883 3.883 4.101 -0.218 RESID 7 (V): C 175.756 175.756 174.924 0.832 RESID 7 (V): CA 62.334 62.334 60.866 1.468 RESID 7 (V): CB 32.054 32.054 31.593 0.461 RESID 7 (V): H 8.757 8.757 8.224 0.533 RESID 8 (D): N 131.718 131.718 128.721 2.997 RESID 8 (D): HA 4.673 4.673 4.722 -0.049 RESID 8 (D): C 176.237 176.237 177.058 -0.821 RESID 8 (D): CA 54.439 54.439 52.508 1.931 RESID 8 (D): CB 44.590 44.590 43.014 1.576 RESID 8 (D): H 8.820 8.820 7.864 0.956 RESID 9 (P): HA 4.384 4.384 4.254 0.130 RESID 9 (P): C 177.535 177.535 178.439 -0.904 RESID 9 (P): CA 65.509 65.509 64.692 0.818 RESID 9 (P): CB 32.054 32.054 32.114 -0.060 RESID 10 (S): N 113.842 113.842 116.644 -2.802 RESID 10 (S): HA 4.265 4.265 4.229 0.036 RESID 10 (S): C 177.666 177.666 176.756 0.910 RESID 10 (S): CA 61.541 61.541 62.446 -0.905 RESID 10 (S): CB 62.660 62.660 62.662 -0.002 RESID 10 (S): H 8.811 8.811 8.891 -0.080 RESID 11 (C): N 121.231 121.231 120.307 0.924 RESID 11 (C): HA 4.146 4.146 4.242 -0.096 RESID 11 (C): C 176.211 176.211 176.402 -0.191 RESID 11 (C): CA 62.986 62.986 63.714 -0.728 RESID 11 (C): CB 27.496 27.496 27.554 -0.058 RESID 11 (C): H 8.459 8.459 7.835 0.624 RESID 12 (K): N 119.862 119.862 120.305 -0.443 RESID 12 (K): HA 3.946 3.946 4.114 -0.168 RESID 12 (K): C 177.687 177.687 178.305 -0.618 RESID 12 (K): CA 59.241 59.241 58.562 0.679 RESID 12 (K): CB 32.461 32.461 31.943 0.518 RESID 12 (K): H 7.615 7.615 7.546 0.069 RESID 13 (N): N 116.871 116.871 117.823 -0.952 RESID 13 (N): HA 4.468 4.468 4.533 -0.065 RESID 13 (N): C 177.297 177.297 177.310 -0.013 RESID 13 (N): CA 56.637 56.637 56.002 0.635 RESID 13 (N): CB 38.485 38.485 38.378 0.107 RESID 13 (N): H 7.489 7.489 8.389 -0.900 RESID 14 (A): N 119.990 119.990 121.710 -1.720 RESID 14 (A): HA 4.241 4.241 4.273 -0.032 RESID 14 (A): C 179.077 179.077 178.715 0.362 RESID 14 (A): CA 55.578 55.578 54.142 1.435 RESID 14 (A): CB 18.461 18.461 18.884 -0.423 RESID 14 (A): H 8.054 8.054 7.839 0.215 RESID 15 (Y): N 118.280 118.280 120.349 -2.069 RESID 15 (Y): HA 4.051 4.051 4.183 -0.132 RESID 15 (Y): C 177.123 177.123 177.397 -0.274 RESID 15 (Y): CA 62.741 62.741 61.463 1.278 RESID 15 (Y): CB 39.461 39.461 38.632 0.829 RESID 15 (Y): H 8.380 8.380 7.963 0.417 RESID 16 (D): N 121.008 121.008 119.479 1.529 RESID 16 (D): HA 4.302 4.302 4.393 -0.091 RESID 16 (D): C 179.185 179.185 178.531 0.654 RESID 16 (D): CA 58.102 58.102 58.050 0.052 RESID 16 (D): CB 40.357 40.357 40.618 -0.261 RESID 16 (D): H 8.722 8.722 8.149 0.573 RESID 17 (L): N 119.368 119.368 117.896 1.472 RESID 17 (L): HA 3.867 3.867 4.058 -0.191 RESID 17 (L): C 178.708 178.708 178.661 0.047 RESID 17 (L): CA 58.102 58.102 58.017 0.085 RESID 17 (L): CB 42.066 42.066 41.735 0.331 RESID 17 (L): H 7.477 7.477 7.494 -0.017 RESID 18 (L): N 121.503 121.503 116.090 5.413 RESID 18 (L): HA 4.098 4.098 4.284 -0.186 RESID 18 (L): C 176.580 176.580 178.708 -2.128 RESID 18 (L): CA 59.902 59.902 57.052 2.850 RESID 18 (L): CB 43.625 43.625 40.980 2.645 RESID 18 (L): H 7.762 7.762 7.620 0.142 RESID 19 (H): N 116.605 116.605 119.303 -2.698 RESID 19 (H): HA 3.741 3.741 3.778 -0.037 RESID 19 (H): C 174.627 174.627 175.492 -0.865 RESID 19 (H): CA 58.904 58.904 58.760 0.144 RESID 19 (H): CB 30.019 30.019 29.963 0.056 RESID 19 (H): H 8.983 8.983 8.358 0.625 RESID 20 (N): N 112.497 112.497 115.574 -3.077 RESID 20 (N): HA 4.565 4.565 4.507 0.058 RESID 20 (N): C 176.624 176.624 176.965 -0.341 RESID 20 (N): CA 54.195 54.195 54.612 -0.417 RESID 20 (N): CB 38.580 38.580 39.234 -0.654 RESID 20 (N): H 8.308 8.308 8.136 0.172 RESID 21 (K): N 113.544 113.544 120.502 -6.958 RESID 21 (K): HA 4.408 4.408 4.127 0.281 RESID 21 (K): C 175.669 175.669 177.145 -1.476 RESID 21 (K): CA 55.291 55.291 57.734 -2.443 RESID 21 (K): CB 33.275 33.275 32.781 0.494 RESID 21 (K): H 6.621 6.621 7.790 -1.169 RESID 22 (H): N 115.701 115.701 114.750 0.951 RESID 22 (H): HA 4.719 4.719 4.435 0.284 RESID 22 (H): C 174.670 174.670 174.360 0.310 RESID 22 (H): CA 56.332 56.332 57.003 -0.671 RESID 22 (H): CB 25.721 25.721 26.740 -1.019 RESID 22 (H): H 6.838 6.838 8.124 -1.286 RESID 23 (Q): N 114.330 114.330 117.342 -3.012 RESID 23 (Q): HA 4.015 4.015 3.950 0.065 RESID 23 (Q): C 174.041 174.041 174.671 -0.630 RESID 23 (Q): CA 56.311 56.311 58.884 -2.573 RESID 23 (Q): CB 30.685 30.685 29.560 1.125 RESID 23 (Q): H 8.028 8.028 7.817 0.211 RESID 24 (H): N 111.043 111.043 112.125 -1.082 RESID 24 (H): HA 4.146 4.146 4.869 -0.723 RESID 24 (H): C 175.083 175.083 174.334 0.749 RESID 24 (H): CA 53.305 53.305 55.458 -2.153 RESID 24 (H): CB 33.845 33.845 32.760 1.085 RESID 24 (H): H 6.670 6.670 7.458 -0.788 RESID 25 (S): N 115.307 115.307 114.379 0.928 RESID 25 (S): HA 4.600 4.600 4.624 -0.024 RESID 25 (S): C 173.368 173.368 173.415 -0.047 RESID 25 (S): CA 59.648 59.648 58.537 1.111 RESID 25 (S): CB 64.532 64.532 65.369 -0.837 RESID 25 (S): H 7.591 7.591 8.928 -1.337 RESID 26 (Y): N 111.318 111.318 123.778 -12.460 RESID 26 (Y): HA 5.354 5.354 5.351 0.003 RESID 26 (Y): C 173.411 173.411 173.474 -0.063 RESID 26 (Y): CA 56.392 56.392 57.263 -0.871 RESID 26 (Y): CB 41.008 41.008 40.352 0.656 RESID 26 (Y): H 6.635 6.635 7.312 -0.677 RESID 27 (I): N 119.710 119.710 126.576 -6.866 RESID 27 (I): HA 4.529 4.529 4.854 -0.325 RESID 27 (I): C 174.323 174.323 172.892 1.431 RESID 27 (I): CA 60.706 60.706 58.339 2.367 RESID 27 (I): CB 44.020 44.020 42.200 1.820 RESID 27 (I): H 9.191 9.191 8.663 0.528 RESID 28 (I): N 125.249 125.249 126.093 -0.844 RESID 28 (I): HA 4.804 4.804 5.028 -0.224 RESID 28 (I): C 174.757 174.757 174.892 -0.135 RESID 28 (I): CA 60.951 60.951 59.006 1.945 RESID 28 (I): CB 40.113 40.113 40.183 -0.070 RESID 28 (I): H 9.049 9.049 8.638 0.411 RESID 29 (F): N 126.153 126.153 126.081 0.072 RESID 29 (F): HA 5.725 5.725 5.565 0.160 RESID 29 (F): C 174.193 174.193 174.855 -0.662 RESID 29 (F): CA 55.823 55.823 56.211 -0.388 RESID 29 (F): CB 42.880 42.880 42.705 0.175 RESID 29 (F): H 9.514 9.514 9.042 0.472 RESID 30 (K): N 116.531 116.531 118.416 -1.885 RESID 30 (K): HA 5.151 5.151 5.127 0.024 RESID 30 (K): C 173.411 173.411 175.103 -1.692 RESID 30 (K): CA 54.276 54.276 55.250 -0.974 RESID 30 (K): CB 37.182 37.182 36.523 0.659 RESID 30 (K): H 8.950 8.950 9.296 -0.346 RESID 31 (I): N 120.757 120.757 123.699 -2.942 RESID 31 (I): HA 4.684 4.684 4.933 -0.249 RESID 31 (I): C 174.714 174.714 175.715 -1.001 RESID 31 (I): CA 61.846 61.846 61.773 0.074 RESID 31 (I): CB 37.508 37.508 37.988 -0.480 RESID 31 (I): H 8.256 8.256 8.948 -0.692 RESID 32 (D): N 130.811 130.811 128.503 2.308 RESID 32 (D): HA 4.445 4.445 4.841 -0.396 RESID 32 (D): CA 53.663 53.663 53.692 -0.029 RESID 32 (D): CB 37.489 37.489 41.661 -4.172 RESID 32 (D): H 9.441 9.441 8.250 1.191 RESID 33 (K): HA 4.314 4.314 4.280 0.034 RESID 33 (K): C 174.759 174.759 175.139 -0.380 RESID 33 (K): CA 56.230 56.230 55.862 0.368 RESID 33 (K): CB 29.205 29.205 33.484 -4.279 RESID 34 (N): N 117.759 117.759 119.403 -1.644 RESID 34 (N): HA 4.684 4.684 4.439 0.245 RESID 34 (N): C 174.736 174.736 177.144 -2.408 RESID 34 (N): CA 54.151 54.151 55.344 -1.193 RESID 34 (N): CB 39.624 39.624 38.495 1.129 RESID 34 (N): H 8.573 8.573 8.811 -0.238 RESID 35 (D): N 115.713 115.713 117.428 -1.715 RESID 35 (D): C 175.586 175.586 175.546 0.040 RESID 35 (D): CA 54.043 54.043 55.478 -1.435 RESID 35 (D): CB 42.091 42.091 41.094 0.997 RESID 35 (D): H 8.134 8.134 8.535 -0.401 RESID 36 (T): HA 4.565 4.565 3.960 0.605 RESID 36 (T): C 175.517 175.517 172.293 3.224 RESID 36 (T): CA 62.579 62.579 62.481 0.098 RESID 36 (T): CB 71.858 71.858 67.606 4.252 RESID 37 (A): N 124.761 124.761 126.022 -1.261 RESID 37 (A): HA 5.498 5.498 5.021 0.477 RESID 37 (A): C 175.300 175.300 175.525 -0.225 RESID 37 (A): CA 51.481 51.481 50.978 0.503 RESID 37 (A): CB 22.612 22.612 22.865 -0.253 RESID 37 (A): H 8.054 8.054 8.176 -0.122 RESID 38 (I): N 121.171 121.171 120.442 0.729 RESID 38 (I): HA 4.667 4.667 4.590 0.077 RESID 38 (I): C 174.301 174.301 175.307 -1.006 RESID 38 (I): CA 61.439 61.439 61.983 -0.544 RESID 38 (I): CB 39.217 39.217 38.169 1.048 RESID 38 (I): H 8.623 8.623 8.564 0.059 RESID 39 (V): N 118.121 118.121 127.842 -9.721 RESID 39 (V): HA 4.673 4.673 4.620 0.053 RESID 39 (V): C 174.974 174.974 174.461 0.513 RESID 39 (V): CA 59.078 59.078 59.168 -0.090 RESID 39 (V): CB 35.473 35.473 36.915 -1.442 RESID 39 (V): H 9.083 9.083 9.326 -0.243 RESID 40 (V): N 121.315 121.315 123.403 -2.088 RESID 40 (V): HA 3.788 3.788 4.339 -0.551 RESID 40 (V): C 175.300 175.300 175.772 -0.472 RESID 40 (V): CA 63.800 63.800 63.125 0.675 RESID 40 (V): CB 32.624 32.624 31.582 1.042 RESID 40 (V): H 8.345 8.345 8.423 -0.078 RESID 41 (E): N 130.920 130.920 128.864 2.056 RESID 41 (E): HA 4.409 4.409 4.409 -0.000 RESID 41 (E): C 175.647 175.647 175.947 -0.300 RESID 41 (E): CA 57.206 57.206 57.599 -0.393 RESID 41 (E): CB 33.517 33.517 31.577 1.940 RESID 41 (E): H 9.388 9.388 8.991 0.397 RESID 42 (K): N 115.836 115.836 119.857 -4.021 RESID 42 (K): HA 4.654 4.654 4.479 0.175 RESID 42 (K): C 173.715 173.715 174.089 -0.374 RESID 42 (K): CA 54.520 54.520 55.629 -1.109 RESID 42 (K): CB 36.857 36.857 34.764 2.093 RESID 42 (K): H 7.523 7.523 7.558 -0.035 RESID 43 (V): N 118.472 118.472 122.658 -4.186 RESID 43 (V): HA 4.445 4.445 4.666 -0.221 RESID 43 (V): C 174.931 174.931 175.119 -0.188 RESID 43 (V): CA 59.648 59.648 59.261 0.386 RESID 43 (V): CB 34.170 34.170 33.493 0.677 RESID 43 (V): H 8.315 8.315 8.373 -0.058 RESID 44 (G): N 112.479 112.479 113.455 -0.976 RESID 44 (G): C 174.149 174.149 173.457 0.692 RESID 44 (G): CA 43.384 43.384 44.031 -0.647 RESID 44 (G): H 7.953 7.953 8.870 -0.917 RESID 45 (E): N 122.999 122.999 121.544 1.455 RESID 45 (E): HA 4.419 4.419 4.661 -0.242 RESID 45 (E): C 175.365 175.365 176.715 -1.350 RESID 45 (E): CA 56.392 56.392 55.156 1.236 RESID 45 (E): CB 30.670 30.670 30.724 -0.053 RESID 45 (E): H 8.949 8.949 8.763 0.186 RESID 48 (A): N 124.687 124.687 124.914 -0.227 RESID 48 (A): HA 4.421 4.421 4.711 -0.290 RESID 48 (A): C 176.210 176.210 174.827 1.383 RESID 48 (A): CA 51.508 51.508 50.036 1.472 RESID 48 (A): CB 17.647 17.647 20.041 -2.394 RESID 48 (A): H 7.627 7.627 7.585 0.042 RESID 49 (P): HA 4.649 4.649 4.576 0.073 RESID 49 (P): C 177.535 177.535 176.919 0.616 RESID 49 (P): CA 62.497 62.497 62.508 -0.010 RESID 49 (P): CB 32.136 32.136 32.079 0.057 RESID 50 (Y): N 127.091 127.091 125.068 2.023 RESID 50 (Y): HA 4.061 4.061 4.392 -0.331 RESID 50 (Y): C 177.427 177.427 176.906 0.521 RESID 50 (Y): CA 62.660 62.660 60.420 2.240 RESID 50 (Y): CB 38.240 38.240 37.146 1.094 RESID 50 (Y): H 9.065 9.065 8.681 0.384 RESID 51 (A): N 117.547 117.547 121.302 -3.755 RESID 51 (A): HA 4.075 4.075 3.640 0.435 RESID 51 (A): C 179.836 179.836 179.141 0.695 RESID 51 (A): CA 55.009 55.009 54.370 0.639 RESID 51 (A): CB 19.030 19.030 17.415 1.615 RESID 51 (A): H 8.910 8.910 7.832 1.078 RESID 52 (E): N 117.688 117.688 119.634 -1.946 RESID 52 (E): HA 4.026 4.026 3.875 0.151 RESID 52 (E): C 177.970 177.970 178.511 -0.541 RESID 52 (E): CA 59.241 59.241 58.934 0.307 RESID 52 (E): CB 29.775 29.775 29.307 0.468 RESID 52 (E): H 7.708 7.708 7.382 0.326 RESID 53 (F): N 120.303 120.303 118.116 2.187 RESID 53 (F): HA 2.974 2.974 4.169 -1.195 RESID 53 (F): C 175.582 175.582 177.971 -2.389 RESID 53 (F): CA 59.892 59.892 61.487 -1.595 RESID 53 (F): CB 36.694 36.694 38.246 -1.552 RESID 53 (F): H 6.778 6.778 7.199 -0.421 RESID 54 (V): N 117.631 117.631 119.591 -1.960 RESID 54 (V): HA 2.351 2.351 3.433 -1.082 RESID 54 (V): C 177.101 177.101 178.074 -0.973 RESID 54 (V): CA 66.893 66.893 66.761 0.132 RESID 54 (V): CB 31.484 31.484 31.322 0.162 RESID 54 (V): H 7.104 7.104 7.555 -0.451 RESID 55 (E): N 118.253 118.253 118.302 -0.049 RESID 55 (E): HA 3.740 3.740 3.954 -0.214 RESID 55 (E): C 178.859 178.859 179.279 -0.420 RESID 55 (E): CA 58.916 58.916 58.981 -0.065 RESID 55 (E): CB 29.287 29.287 28.698 0.589 RESID 55 (E): H 7.592 7.592 8.123 -0.531 RESID 56 (E): N 118.908 118.908 119.352 -0.444 RESID 56 (E): HA 3.847 3.847 4.085 -0.238 RESID 56 (E): C 179.272 179.272 178.594 0.678 RESID 56 (E): CA 58.834 58.834 58.864 -0.030 RESID 56 (E): CB 28.635 28.635 29.357 -0.722 RESID 56 (E): H 8.002 8.002 8.140 -0.138 RESID 57 (M): N 117.937 117.937 117.794 0.143 RESID 57 (M): HA 3.799 3.799 4.439 -0.640 RESID 57 (M): C 177.514 177.514 177.726 -0.212 RESID 57 (M): CA 57.044 57.044 57.697 -0.653 RESID 57 (M): CB 30.263 30.263 33.315 -3.052 RESID 57 (M): H 7.838 7.838 7.571 0.267 RESID 58 (K): N 119.343 119.343 121.109 -1.766 RESID 58 (K): HA 3.619 3.619 3.926 -0.307 RESID 58 (K): C 178.339 178.339 178.510 -0.171 RESID 58 (K): CA 60.218 60.218 59.649 0.569 RESID 58 (K): CB 32.787 32.787 32.238 0.549 RESID 58 (K): H 8.341 8.341 8.440 -0.099 RESID 59 (K): N 114.611 114.611 116.321 -1.710 RESID 59 (K): HA 3.894 3.894 4.497 -0.603 RESID 59 (K): C 178.404 178.404 178.443 -0.039 RESID 59 (K): CA 58.916 58.916 58.645 0.271 RESID 59 (K): CB 32.787 32.787 31.713 1.074 RESID 59 (K): H 7.126 7.126 7.930 -0.804 RESID 60 (L): N 117.334 117.334 119.067 -1.733 RESID 60 (L): HA 4.134 4.134 4.193 -0.059 RESID 60 (L): C 179.619 179.619 178.635 0.984 RESID 60 (L): CA 56.718 56.718 57.224 -0.506 RESID 60 (L): CB 43.124 43.124 42.507 0.617 RESID 60 (L): H 7.343 7.343 7.473 -0.130 RESID 61 (V): N 108.515 108.515 118.885 -10.370 RESID 61 (V): HA 4.444 4.444 4.045 0.399 RESID 61 (V): C 177.753 177.753 178.073 -0.320 RESID 61 (V): CA 61.113 61.113 65.673 -4.560 RESID 61 (V): CB 31.973 31.973 31.985 -0.012 RESID 61 (V): H 7.730 7.730 8.010 -0.280 RESID 62 (E): N 123.907 123.907 117.828 6.079 RESID 62 (E): HA 4.026 4.026 4.173 -0.147 RESID 62 (E): C 176.602 176.602 177.092 -0.490 RESID 62 (E): CA 59.241 59.241 58.408 0.833 RESID 62 (E): CB 29.205 29.205 29.552 -0.347 RESID 62 (E): H 7.583 7.583 8.346 -0.763 RESID 63 (D): N 118.203 118.203 119.765 -1.562 RESID 63 (D): HA 4.374 4.374 4.727 -0.353 RESID 63 (D): C 177.557 177.557 176.353 1.204 RESID 63 (D): CA 54.927 54.927 54.163 0.764 RESID 63 (D): CB 40.031 40.031 42.362 -2.331 RESID 63 (D): H 8.584 8.584 7.656 0.928 RESID 64 (G): N 107.534 107.534 107.174 0.360 RESID 64 (G): C 173.281 173.281 172.638 0.643 RESID 64 (G): CA 46.317 46.317 44.858 1.459 RESID 64 (G): H 8.036 8.036 7.887 0.149 RESID 65 (K): N 115.632 115.632 119.943 -4.311 RESID 65 (K): HA 4.206 4.206 4.251 -0.045 RESID 65 (K): C 176.233 176.233 175.750 0.483 RESID 65 (K): CA 56.473 56.473 55.896 0.577 RESID 65 (K): CB 34.051 34.051 31.292 2.759 RESID 65 (K): H 8.197 8.197 8.496 -0.299 RESID 66 (E): N 118.786 118.786 121.895 -3.109 RESID 66 (E): HA 4.254 4.254 4.458 -0.204 RESID 66 (E): C 174.063 174.063 175.589 -1.526 RESID 66 (E): CA 55.823 55.823 55.291 0.532 RESID 66 (E): CB 33.031 33.031 31.319 1.712 RESID 66 (E): H 7.775 7.775 8.103 -0.328 RESID 67 (C): N 114.372 114.372 121.147 -6.775 RESID 67 (C): HA 4.206 4.206 4.596 -0.390 RESID 67 (C): C 175.517 175.517 174.192 1.325 RESID 67 (C): CA 56.431 56.431 57.415 -0.984 RESID 67 (C): CB 29.465 29.465 30.303 -0.838 RESID 67 (C): H 7.586 7.586 8.412 -0.826 RESID 68 (R): N 117.544 117.544 122.232 -4.688 RESID 68 (R): HA 4.406 4.406 4.834 -0.428 RESID 68 (R): C 176.624 176.624 175.479 1.145 RESID 68 (R): CA 55.334 55.334 53.391 1.943 RESID 68 (R): CB 32.376 32.376 33.016 -0.640 RESID 68 (R): H 7.682 7.682 8.230 -0.548 RESID 69 (Y): N 115.996 115.996 121.705 -5.709 RESID 69 (Y): HA 5.819 5.819 4.758 1.061 RESID 69 (Y): C 175.300 175.300 175.394 -0.094 RESID 69 (Y): CA 54.379 54.379 58.444 -4.065 RESID 69 (Y): CB 41.998 41.998 39.358 2.640 RESID 69 (Y): H 8.139 8.139 9.142 -1.003 RESID 70 (A): N 121.451 121.451 126.706 -5.255 RESID 70 (A): HA 5.736 5.736 4.930 0.806 RESID 70 (A): C 174.367 174.367 174.725 -0.358 RESID 70 (A): CA 52.458 52.458 50.010 2.449 RESID 70 (A): CB 24.158 24.158 21.679 2.479 RESID 70 (A): H 9.334 9.334 8.492 0.842 RESID 71 (A): N 121.815 121.815 127.641 -5.826 RESID 71 (A): HA 5.868 5.868 5.609 0.259 RESID 71 (A): C 175.495 175.495 174.924 0.571 RESID 71 (A): CA 51.091 51.091 50.045 1.046 RESID 71 (A): CB 21.554 21.554 22.888 -1.334 RESID 71 (A): H 9.059 9.059 8.667 0.392 RESID 72 (V): N 120.963 120.963 124.197 -3.234 RESID 72 (V): HA 4.505 4.505 5.156 -0.651 RESID 72 (V): C 173.194 173.194 174.070 -0.876 RESID 72 (V): CA 61.276 61.276 60.484 0.792 RESID 72 (V): CB 35.066 35.066 36.284 -1.218 RESID 72 (V): H 8.665 8.665 8.834 -0.169 RESID 73 (D): N 128.360 128.360 130.467 -2.107 RESID 73 (D): HA 4.971 4.971 5.007 -0.036 RESID 73 (D): C 175.256 175.256 174.322 0.934 RESID 73 (D): CA 53.891 53.891 54.053 -0.163 RESID 73 (D): CB 41.659 41.659 41.904 -0.245 RESID 73 (D): H 8.896 8.896 8.540 0.356 RESID 74 (V): N 127.568 127.568 125.319 2.249 RESID 74 (V): HA 4.194 4.194 4.546 -0.352 RESID 74 (V): C 173.846 173.846 173.291 0.555 RESID 74 (V): CA 61.846 61.846 59.785 2.061 RESID 74 (V): CB 33.682 33.682 36.529 -2.847 RESID 74 (V): H 9.232 9.232 8.482 0.750 RESID 75 (E): N 126.833 126.833 127.622 -0.789 RESID 75 (E): HA 4.839 4.839 5.077 -0.238 RESID 75 (E): C 175.799 175.799 174.858 0.941 RESID 75 (E): CA 55.578 55.578 54.000 1.578 RESID 75 (E): CB 31.647 31.647 30.845 0.802 RESID 75 (E): H 8.560 8.560 8.472 0.088 RESID 76 (V): N 123.421 123.421 124.959 -1.538 RESID 76 (V): HA 4.432 4.432 4.176 0.256 RESID 76 (V): C 174.562 174.562 176.088 -1.526 RESID 76 (V): CA 60.462 60.462 60.761 -0.299 RESID 76 (V): CB 34.822 34.822 32.895 1.927 RESID 76 (V): H 9.032 9.032 8.207 0.825 RESID 77 (T): N 120.606 120.606 121.197 -0.591 RESID 77 (T): HA 4.876 4.876 4.510 0.366 RESID 77 (T): C 173.998 173.998 174.297 -0.299 RESID 77 (T): CA 62.172 62.172 62.348 -0.176 RESID 77 (T): CB 70.067 70.067 68.448 1.619 RESID 77 (T): H 8.402 8.402 8.482 -0.080 RESID 78 (V): N 122.942 122.942 127.634 -4.692 RESID 78 (V): HA 4.384 4.384 4.406 -0.022 RESID 78 (V): C 174.605 174.605 175.081 -0.476 RESID 78 (V): CA 60.218 60.218 60.459 -0.241 RESID 78 (V): CB 34.740 34.740 34.888 -0.148 RESID 78 (V): H 8.781 8.781 8.823 -0.042 RESID 79 (Q): N 123.562 123.562 126.825 -3.263 RESID 79 (Q): HA 4.380 4.380 4.186 0.194 RESID 79 (Q): C 175.647 175.647 175.224 0.423 RESID 79 (Q): CA 55.578 55.578 56.496 -0.918 RESID 79 (Q): CB 29.531 29.531 28.554 0.977 RESID 79 (Q): H 8.527 8.527 8.591 -0.064 RESID 80 (R): N 125.030 125.030 125.851 -0.821 RESID 80 (R): HA 4.277 4.277 4.701 -0.424 RESID 80 (R): C 175.864 175.864 174.995 0.869 RESID 80 (R): CA 55.904 55.904 53.475 2.429 RESID 80 (R): CB 31.322 31.322 32.641 -1.319 RESID 80 (R): H 8.516 8.516 8.125 0.391 RESID 81 (Q): N 122.473 122.473 118.337 4.136 RESID 81 (Q): HA 4.205 4.205 4.157 0.048 RESID 81 (Q): C 176.776 176.776 177.473 -0.697 RESID 81 (Q): CA 56.625 56.625 56.978 -0.353 RESID 81 (Q): CB 28.880 28.880 28.946 -0.066 RESID 81 (Q): H 8.609 8.609 8.494 0.115 RESID 82 (G): N 112.685 112.685 113.577 -0.892 RESID 82 (G): C 173.498 173.498 174.153 -0.655 RESID 82 (G): CA 45.729 45.729 45.432 0.297 RESID 82 (G): H 8.766 8.766 9.010 -0.244 RESID 83 (A): N 123.093 123.093 128.523 -5.430 RESID 83 (A): HA 4.409 4.409 4.422 -0.013 RESID 83 (A): C 176.971 176.971 176.059 0.912 RESID 83 (A): CA 52.165 52.165 51.316 0.849 RESID 83 (A): CB 20.251 20.251 17.812 2.438 RESID 83 (A): H 7.965 7.965 7.851 0.114 RESID 84 (E): N 118.929 118.929 121.482 -2.553 RESID 84 (E): HA 4.254 4.254 4.428 -0.174 RESID 84 (E): C 176.928 176.928 176.058 0.870 RESID 84 (E): CA 57.044 57.044 56.054 0.990 RESID 84 (E): CB 30.426 30.426 28.807 1.619 RESID 84 (E): H 8.390 8.390 7.703 0.687 RESID 85 (G): N 109.042 109.042 113.187 -4.145 RESID 85 (G): C 173.607 173.607 172.874 0.733 RESID 85 (G): CA 44.997 44.997 45.540 -0.543 RESID 85 (G): H 8.220 8.220 8.199 0.021 RESID 86 (T): N 112.014 112.014 113.364 -1.350 RESID 86 (T): HA 4.792 4.792 4.650 0.142 RESID 86 (T): C 174.280 174.280 173.402 0.878 RESID 86 (T): CA 61.113 61.113 61.340 -0.227 RESID 86 (T): CB 71.532 71.532 69.886 1.646 RESID 86 (T): H 8.172 8.172 7.872 0.300 RESID 87 (S): N 117.161 117.161 120.839 -3.678 RESID 87 (S): HA 4.744 4.744 4.633 0.111 RESID 87 (S): C 172.956 172.956 173.857 -0.901 RESID 87 (S): CA 57.532 57.532 56.418 1.114 RESID 87 (S): CB 65.428 65.428 63.873 1.555 RESID 87 (S): H 8.782 8.782 8.116 0.666 RESID 88 (T): N 116.763 116.763 121.861 -5.098 RESID 88 (T): HA 5.151 5.151 4.639 0.512 RESID 88 (T): C 173.650 173.650 173.799 -0.149 RESID 88 (T): CA 61.439 61.439 61.118 0.321 RESID 88 (T): CB 71.125 71.125 68.821 2.304 RESID 88 (T): H 8.404 8.404 8.553 -0.149 RESID 89 (L): N 126.308 126.308 128.695 -2.387 RESID 89 (L): HA 4.612 4.612 4.602 0.010 RESID 89 (L): C 174.171 174.171 175.807 -1.636 RESID 89 (L): CA 54.184 54.184 53.919 0.265 RESID 89 (L): CB 45.078 45.078 42.723 2.355 RESID 89 (L): H 9.039 9.039 7.831 1.208 RESID 90 (N): N 120.749 120.749 123.087 -2.338 RESID 90 (N): HA 5.641 5.641 4.997 0.644 RESID 90 (N): C 174.757 174.757 175.016 -0.259 RESID 90 (N): CA 53.381 53.381 52.728 0.653 RESID 90 (N): CB 40.764 40.764 39.307 1.457 RESID 90 (N): H 8.347 8.347 8.738 -0.391 RESID 91 (K): N 123.843 123.843 124.311 -0.468 RESID 91 (K): HA 4.696 4.696 4.823 -0.127 RESID 91 (K): C 173.629 173.629 174.986 -1.357 RESID 91 (K): CA 54.314 54.314 53.965 0.349 RESID 91 (K): CB 36.531 36.531 35.883 0.648 RESID 91 (K): H 9.087 9.087 8.875 0.212 RESID 92 (V): N 123.150 123.150 126.874 -3.724 RESID 92 (V): HA 5.103 5.103 4.480 0.623 RESID 92 (V): C 175.517 175.517 175.605 -0.088 RESID 92 (V): CA 61.683 61.683 61.927 -0.244 RESID 92 (V): CB 31.973 31.973 32.195 -0.222 RESID 92 (V): H 8.479 8.479 8.758 -0.279 RESID 93 (I): N 120.433 120.433 130.438 -10.005 RESID 93 (I): HA 5.354 5.354 4.479 0.875 RESID 93 (I): C 174.215 174.215 173.955 0.260 RESID 93 (I): CA 59.262 59.262 60.290 -1.028 RESID 93 (I): CB 41.008 41.008 40.036 0.972 RESID 93 (I): H 9.155 9.155 8.733 0.422 RESID 94 (F): N 122.349 122.349 129.273 -6.924 RESID 94 (F): HA 5.581 5.581 5.417 0.164 RESID 94 (F): C 173.042 173.042 173.527 -0.485 RESID 94 (F): CA 56.397 56.397 56.004 0.393 RESID 94 (F): CB 42.392 42.392 41.998 0.394 RESID 94 (F): H 9.002 9.002 8.793 0.209 RESID 95 (V): N 126.937 126.937 127.894 -0.957 RESID 95 (V): HA 4.706 4.706 4.954 -0.248 RESID 95 (V): C 174.128 174.128 174.556 -0.428 RESID 95 (V): CA 60.508 60.508 60.176 0.332 RESID 95 (V): CB 35.554 35.554 33.813 1.741 RESID 95 (V): H 8.978 8.978 9.013 -0.035 RESID 96 (Q): N 124.946 124.946 127.212 -2.266 RESID 96 (Q): HA 4.732 4.732 4.744 -0.012 RESID 96 (Q): C 172.912 172.912 174.221 -1.309 RESID 96 (Q): CA 55.421 55.421 54.722 0.699 RESID 96 (Q): CB 31.403 31.403 30.426 0.977 RESID 96 (Q): H 8.516 8.516 9.259 -0.743 RESID 97 (Y): N 129.236 129.236 128.195 1.041 RESID 97 (Y): HA 5.019 5.019 5.436 -0.417 RESID 97 (Y): C 174.844 174.844 173.856 0.988 RESID 97 (Y): CA 57.244 57.244 56.607 0.637 RESID 97 (Y): CB 41.252 41.252 39.311 1.941 RESID 97 (Y): H 9.030 9.030 8.376 0.654 RESID 98 (C): N 127.084 127.084 126.630 0.454 RESID 98 (C): HA 4.732 4.732 4.335 0.397 RESID 98 (C): CA 54.602 54.602 55.523 -0.921 RESID 98 (C): CB 29.042 29.042 30.405 -1.363 RESID 98 (C): H 8.227 8.227 8.738 -0.511 RESID 99 (P): HA 4.743 4.743 4.383 0.360 RESID 99 (P): C 177.492 177.492 177.026 0.466 RESID 99 (P): CA 62.579 62.579 62.729 -0.150 RESID 99 (P): CB 32.461 32.461 32.557 -0.096 RESID 100 (D): N 120.420 120.420 120.699 -0.279 RESID 100 (D): HA 4.218 4.218 4.381 -0.163 RESID 100 (D): C 176.993 176.993 177.071 -0.078 RESID 100 (D): CA 57.369 57.369 56.825 0.543 RESID 100 (D): CB 40.682 40.682 40.678 0.004 RESID 100 (D): H 8.584 8.584 8.566 0.018 RESID 101 (N): N 112.580 112.580 116.945 -4.365 RESID 101 (N): HA 4.791 4.791 4.614 0.177 RESID 101 (N): C 175.256 175.256 174.453 0.803 RESID 101 (N): CA 52.784 52.784 52.973 -0.189 RESID 101 (N): CB 38.078 38.078 38.461 -0.383 RESID 101 (N): H 8.055 8.055 8.083 -0.028 RESID 102 (A): N 123.140 123.140 123.616 -0.476 RESID 102 (A): HA 4.541 4.541 4.350 0.191 RESID 102 (A): CA 51.547 51.547 50.626 0.921 RESID 102 (A): CB 17.402 17.402 18.315 -0.913 RESID 102 (A): H 7.207 7.207 7.087 0.120 RESID 103 (P): HA 4.432 4.432 4.264 0.168 RESID 103 (P): C 178.208 178.208 177.764 0.444 RESID 103 (P): CA 63.148 63.148 63.527 -0.379 RESID 103 (P): CB 32.380 32.380 32.035 0.345 RESID 104 (V): N 125.953 125.953 125.772 0.181 RESID 104 (V): HA 3.596 3.596 3.561 0.035 RESID 104 (V): C 177.210 177.210 178.171 -0.961 RESID 104 (V): CA 66.893 66.893 66.783 0.110 RESID 104 (V): CB 31.973 31.973 31.994 -0.021 RESID 104 (V): H 8.747 8.747 8.636 0.111 RESID 105 (R): N 118.556 118.556 119.338 -0.782 RESID 105 (R): HA 4.085 4.085 4.086 -0.001 RESID 105 (R): C 179.185 179.185 178.610 0.575 RESID 105 (R): CA 59.648 59.648 59.518 0.130 RESID 105 (R): CB 29.694 29.694 29.308 0.386 RESID 105 (R): H 8.866 8.866 8.637 0.229 RESID 106 (R): N 118.188 118.188 119.573 -1.385 RESID 106 (R): HA 4.218 4.218 4.250 -0.032 RESID 106 (R): C 177.991 177.991 178.364 -0.373 RESID 106 (R): CA 58.579 58.579 58.661 -0.082 RESID 106 (R): CB 30.101 30.101 30.233 -0.132 RESID 106 (R): H 7.140 7.140 7.880 -0.740 RESID 107 (R): N 119.484 119.484 121.443 -1.959 RESID 107 (R): HA 4.015 4.015 4.081 -0.066 RESID 107 (R): C 179.424 179.424 178.637 0.787 RESID 107 (R): CA 60.625 60.625 58.576 2.049 RESID 107 (R): CB 30.263 30.263 29.450 0.813 RESID 107 (R): H 8.246 8.246 8.585 -0.339 RESID 108 (M): N 117.193 117.193 119.825 -2.632 RESID 108 (M): HA 4.218 4.218 4.215 0.003 RESID 108 (M): C 178.968 178.968 178.170 0.798 RESID 108 (M): CA 58.671 58.671 58.143 0.528 RESID 108 (M): CB 32.380 32.380 32.030 0.350 RESID 108 (M): H 8.599 8.599 8.514 0.085 RESID 109 (L): N 123.421 123.421 119.534 3.887 RESID 109 (L): HA 4.194 4.194 3.891 0.303 RESID 109 (L): C 180.444 180.444 178.968 1.476 RESID 109 (L): CA 58.183 58.183 57.941 0.242 RESID 109 (L): CB 42.392 42.392 41.376 1.016 RESID 109 (L): H 7.924 7.924 7.497 0.427 RESID 110 (Y): N 120.798 120.798 120.506 0.292 RESID 110 (Y): HA 4.193 4.193 4.261 -0.068 RESID 110 (Y): C 180.574 180.574 178.288 2.286 RESID 110 (Y): CA 61.602 61.602 61.444 0.158 RESID 110 (Y): CB 37.833 37.833 38.527 -0.694 RESID 110 (Y): H 8.761 8.761 8.682 0.079 RESID 111 (A): N 123.703 123.703 121.232 2.471 RESID 111 (A): HA 4.362 4.362 4.096 0.266 RESID 111 (A): C 180.314 180.314 179.947 0.367 RESID 111 (A): CA 55.660 55.660 55.091 0.569 RESID 111 (A): CB 18.461 18.461 18.253 0.208 RESID 111 (A): H 8.668 8.668 8.639 0.029 RESID 112 (S): N 112.404 112.404 114.630 -2.226 RESID 112 (S): HA 4.360 4.360 4.112 0.248 RESID 112 (S): C 176.949 176.949 176.781 0.168 RESID 112 (S): CA 60.869 60.869 62.292 -1.423 RESID 112 (S): CB 63.474 63.474 62.997 0.477 RESID 112 (S): H 8.532 8.532 8.347 0.185 RESID 113 (S): N 115.828 115.828 117.590 -1.762 RESID 113 (S): HA 4.552 4.552 4.245 0.307 RESID 113 (S): C 173.390 173.390 175.924 -2.534 RESID 113 (S): CA 60.218 60.218 60.122 0.096 RESID 113 (S): CB 63.393 63.393 62.232 1.161 RESID 113 (S): H 7.607 7.607 8.021 -0.414 RESID 114 (V): N 119.484 119.484 122.682 -3.198 RESID 114 (V): HA 3.357 3.357 3.512 -0.155 RESID 114 (V): C 176.016 176.016 177.394 -1.378 RESID 114 (V): CA 64.614 64.614 66.530 -1.916 RESID 114 (V): CB 31.891 31.891 31.302 0.590 RESID 114 (V): H 6.999 6.999 7.582 -0.583 RESID 115 (R): N 121.686 121.686 119.264 2.422 RESID 115 (R): HA 3.700 3.700 3.926 -0.226 RESID 115 (R): C 178.360 178.360 177.874 0.486 RESID 115 (R): CA 59.892 59.892 58.395 1.497 RESID 115 (R): CB 29.205 29.205 29.305 -0.100 RESID 115 (R): H 7.740 7.740 7.750 -0.010 RESID 116 (A): N 121.346 121.346 121.756 -0.410 RESID 116 (A): HA 4.039 4.039 3.925 0.114 RESID 116 (A): C 180.335 180.335 179.220 1.115 RESID 116 (A): CA 54.764 54.764 55.131 -0.367 RESID 116 (A): CB 17.891 17.891 18.419 -0.527 RESID 116 (A): H 7.737 7.737 7.322 0.415 RESID 117 (L): N 119.203 119.203 115.877 3.326 RESID 117 (L): HA 3.655 3.655 4.021 -0.366 RESID 117 (L): C 177.449 177.449 178.466 -1.017 RESID 117 (L): CA 57.857 57.857 57.280 0.577 RESID 117 (L): CB 41.578 41.578 40.660 0.918 RESID 117 (L): H 6.785 6.785 7.619 -0.834 RESID 118 (K): N 114.804 114.804 120.465 -5.661 RESID 118 (K): HA 4.362 4.362 3.523 0.839 RESID 118 (K): C 178.686 178.686 178.257 0.429 RESID 118 (K): CA 59.974 59.974 59.229 0.745 RESID 118 (K): CB 32.461 32.461 32.062 0.399 RESID 118 (K): H 8.132 8.132 7.794 0.338 RESID 119 (A): N 119.833 119.833 118.074 1.759 RESID 119 (A): HA 4.157 4.157 4.218 -0.061 RESID 119 (A): C 180.183 180.183 180.130 0.053 RESID 119 (A): CA 54.439 54.439 54.399 0.040 RESID 119 (A): CB 18.379 18.379 18.400 -0.021 RESID 119 (A): H 8.068 8.068 7.467 0.601 RESID 120 (S): N 112.312 112.312 114.988 -2.676 RESID 120 (S): HA 4.073 4.073 4.232 -0.159 RESID 120 (S): C 175.799 175.799 175.343 0.456 RESID 120 (S): CA 61.602 61.602 60.981 0.621 RESID 120 (S): CB 63.555 63.555 63.418 0.137 RESID 120 (S): H 7.713 7.713 7.489 0.224 RESID 121 (L): N 116.812 116.812 120.328 -3.516 RESID 121 (L): HA 4.085 4.085 4.111 -0.026 RESID 121 (L): C 176.125 176.125 175.766 0.359 RESID 121 (L): CA 55.904 55.904 53.248 2.656 RESID 121 (L): CB 41.252 41.252 40.792 0.460 RESID 121 (L): H 7.272 7.272 7.583 -0.311 RESID 122 (G): N 108.734 108.734 106.418 2.316 RESID 122 (G): C 176.754 176.754 175.064 1.690 RESID 122 (G): CA 47.276 47.276 45.983 1.293 RESID 122 (G): H 7.377 7.377 7.263 0.114 RESID 123 (L): N 116.950 116.950 119.487 -2.537 RESID 123 (L): HA 4.145 4.145 4.383 -0.238 RESID 123 (L): C 178.187 178.187 178.114 0.073 RESID 123 (L): CA 53.950 53.950 53.625 0.325 RESID 123 (L): CB 41.903 41.903 40.747 1.156 RESID 123 (L): H 8.201 8.201 7.235 0.966 RESID 124 (E): N 120.328 120.328 121.647 -1.319 RESID 124 (E): HA 3.704 3.704 3.910 -0.206 RESID 124 (E): C 176.970 176.970 177.516 -0.546 RESID 124 (E): CA 60.462 60.462 59.126 1.336 RESID 124 (E): CB 29.205 29.205 28.828 0.377 RESID 124 (E): H 9.213 9.213 8.547 0.666 RESID 125 (S): N 110.938 110.938 113.643 -2.705 RESID 125 (S): HA 4.456 4.456 4.631 -0.175 RESID 125 (S): C 174.475 174.475 173.634 0.841 RESID 125 (S): CA 58.590 58.590 57.903 0.687 RESID 125 (S): CB 63.555 63.555 63.170 0.385 RESID 125 (S): H 8.308 8.308 8.369 -0.061 RESID 126 (L): N 121.193 121.193 123.004 -1.811 RESID 126 (L): HA 4.469 4.469 4.630 -0.161 RESID 126 (L): C 177.774 177.774 176.263 1.511 RESID 126 (L): CA 54.927 54.927 54.011 0.916 RESID 126 (L): CB 42.066 42.066 42.725 -0.659 RESID 126 (L): H 7.178 7.178 7.364 -0.186 RESID 127 (F): N 125.109 125.109 123.160 1.949 RESID 127 (F): HA 4.348 4.348 4.498 -0.150 RESID 127 (F): C 173.542 173.542 174.500 -0.958 RESID 127 (F): CA 59.816 59.816 58.554 1.262 RESID 127 (F): CB 39.950 39.950 41.158 -1.208 RESID 127 (F): H 9.050 9.050 8.834 0.216 RESID 128 (Q): N 125.953 125.953 126.849 -0.896 RESID 128 (Q): HA 5.510 5.510 5.456 0.054 RESID 128 (Q): C 174.736 174.736 174.082 0.654 RESID 128 (Q): CA 53.532 53.532 53.820 -0.288 RESID 128 (Q): CB 31.973 31.973 31.206 0.767 RESID 128 (Q): H 7.618 7.618 7.929 -0.311 RESID 129 (V): N 123.703 123.703 126.720 -3.017 RESID 129 (V): HA 4.075 4.075 4.274 -0.199 RESID 129 (V): C 174.736 174.736 174.349 0.387 RESID 129 (V): CA 61.439 61.439 59.800 1.639 RESID 129 (V): CB 34.984 34.984 34.522 0.463 RESID 129 (V): H 8.948 8.948 9.247 -0.299 RESID 130 (Q): N 129.187 129.187 123.391 5.796 RESID 130 (Q): HA 4.731 4.731 4.971 -0.240 RESID 130 (Q): C 173.780 173.780 174.236 -0.456 RESID 130 (Q): CA 55.009 55.009 53.850 1.159 RESID 130 (Q): CB 28.391 28.391 29.937 -1.546 RESID 130 (Q): H 8.988 8.988 8.474 0.514 RESID 131 (A): N 127.359 127.359 129.041 -1.682 RESID 131 (A): HA 4.816 4.816 5.184 -0.368 RESID 131 (A): C 174.909 174.909 176.420 -1.511 RESID 131 (A): CA 50.765 50.765 50.378 0.387 RESID 131 (A): CB 23.751 23.751 22.604 1.147 RESID 131 (A): H 8.663 8.663 9.103 -0.440 RESID 132 (S): N 116.281 116.281 119.222 -2.941 RESID 132 (S): HA 4.085 4.085 4.497 -0.412 RESID 132 (S): C 172.087 172.087 174.480 -2.393 RESID 132 (S): CA 57.667 57.667 59.764 -2.097 RESID 132 (S): CB 65.916 65.916 64.163 1.753 RESID 132 (S): H 9.369 9.369 8.900 0.469 RESID 133 (E): N 119.487 119.487 115.439 4.048 RESID 133 (E): HA 4.827 4.827 4.662 0.165 RESID 133 (E): C 177.666 177.666 177.527 0.139 RESID 133 (E): CA 54.998 54.998 54.900 0.098 RESID 133 (E): CB 33.112 33.112 31.952 1.160 RESID 133 (E): H 7.739 7.739 7.634 0.105 RESID 134 (M): N 122.237 122.237 115.970 6.267 RESID 134 (M): HA 4.529 4.529 4.367 0.162 RESID 134 (M): C 180.856 180.856 176.434 4.422 RESID 134 (M): CA 56.593 56.593 58.119 -1.526 RESID 134 (M): CB 29.042 29.042 32.731 -3.689 RESID 134 (M): H 9.143 9.143 8.893 0.250 RESID 135 (S): N 116.214 116.214 113.268 2.946 RESID 135 (S): HA 4.205 4.205 4.384 -0.179 RESID 135 (S): C 176.993 176.993 175.698 1.295 RESID 135 (S): CA 61.216 61.216 60.381 0.835 RESID 135 (S): CB 62.253 62.253 63.448 -1.195 RESID 135 (S): H 8.659 8.659 7.941 0.718 RESID 136 (D): N 122.296 122.296 121.859 0.437 RESID 136 (D): HA 4.553 4.553 4.679 -0.126 RESID 136 (D): C 175.647 175.647 177.687 -2.040 RESID 136 (D): CA 56.881 56.881 55.954 0.927 RESID 136 (D): CB 41.659 41.659 41.320 0.339 RESID 136 (D): H 7.861 7.861 7.789 0.072 RESID 137 (L): N 113.859 113.859 115.513 -1.654 RESID 137 (L): HA 4.517 4.517 4.571 -0.054 RESID 137 (L): C 176.038 176.038 176.411 -0.373 RESID 137 (L): CA 53.218 53.218 54.974 -1.756 RESID 137 (L): CB 41.822 41.822 41.166 0.656 RESID 137 (L): H 7.617 7.617 7.428 0.189 RESID 138 (D): N 119.906 119.906 120.827 -0.921 RESID 138 (D): HA 4.325 4.325 4.529 -0.204 RESID 138 (D): C 175.842 175.842 177.567 -1.725 RESID 138 (D): CA 55.985 55.985 54.626 1.359 RESID 138 (D): CB 43.287 43.287 42.645 0.642 RESID 138 (D): H 7.119 7.119 7.292 -0.173 RESID 139 (E): N 128.062 128.062 125.012 3.050 RESID 139 (E): HA 3.309 3.309 3.974 -0.665 RESID 139 (E): C 177.275 177.275 177.874 -0.599 RESID 139 (E): CA 60.299 60.299 59.022 1.277 RESID 139 (E): CB 30.508 30.508 29.128 1.380 RESID 139 (E): H 8.943 8.943 8.925 0.018 RESID 140 (K): N 115.993 115.993 119.267 -3.274 RESID 140 (K): HA 3.894 3.894 4.056 -0.162 RESID 140 (K): C 179.771 179.771 178.214 1.557 RESID 140 (K): CA 59.555 59.555 58.544 1.011 RESID 140 (K): CB 31.973 31.973 32.106 -0.133 RESID 140 (K): H 8.243 8.243 8.637 -0.394 RESID 141 (S): N 116.877 116.877 113.073 3.804 RESID 141 (S): HA 4.184 4.184 4.575 -0.391 RESID 141 (S): C 175.973 175.973 175.827 0.146 RESID 141 (S): CA 61.737 61.737 60.286 1.450 RESID 141 (S): CB 62.986 62.986 65.454 -2.468 RESID 141 (S): H 7.856 7.856 7.945 -0.089 RESID 142 (V): N 121.874 121.874 121.436 0.438 RESID 142 (V): HA 3.776 3.776 3.695 0.081 RESID 142 (V): C 178.165 178.165 177.338 0.827 RESID 142 (V): CA 66.730 66.730 67.711 -0.981 RESID 142 (V): CB 32.380 32.380 31.366 1.014 RESID 142 (V): H 8.476 8.476 7.589 0.887 RESID 143 (K): N 116.141 116.141 119.010 -2.869 RESID 143 (K): HA 3.619 3.619 3.968 -0.349 RESID 143 (K): C 178.512 178.512 178.952 -0.440 RESID 143 (K): CA 61.276 61.276 59.384 1.892 RESID 143 (K): CB 32.136 32.136 31.782 0.354 RESID 143 (K): H 8.157 8.157 8.161 -0.004 RESID 144 (S): N 113.862 113.862 114.356 -0.494 RESID 144 (S): HA 4.158 4.158 4.228 -0.070 RESID 144 (S): C 177.340 177.340 176.967 0.373 RESID 144 (S): CA 61.769 61.769 61.882 -0.113 RESID 144 (S): CB 62.986 62.986 62.953 0.033 RESID 144 (S): H 7.754 7.754 7.766 -0.012 RESID 145 (D): N 123.316 123.316 122.828 0.488 RESID 145 (D): HA 4.408 4.408 4.559 -0.151 RESID 145 (D): C 178.708 178.708 178.196 0.512 RESID 145 (D): CA 57.369 57.369 57.704 -0.335 RESID 145 (D): CB 40.194 40.194 41.276 -1.082 RESID 145 (D): H 8.172 8.172 7.742 0.430 RESID 146 (L): N 121.453 121.453 119.253 2.200 RESID 146 (L): HA 3.058 3.058 4.174 -1.116 RESID 146 (L): C 178.447 178.447 178.709 -0.262 RESID 146 (L): CA 57.369 57.369 57.981 -0.612 RESID 146 (L): CB 42.636 42.636 41.534 1.102 RESID 146 (L): H 8.186 8.186 8.314 -0.128 RESID 147 (M): N 115.468 115.468 117.473 -2.005 RESID 147 (M): HA 4.314 4.314 4.443 -0.129 RESID 147 (M): C 177.839 177.839 178.094 -0.255 RESID 147 (M): CA 56.311 56.311 57.844 -1.533 RESID 147 (M): CB 31.891 31.891 31.588 0.303 RESID 147 (M): H 7.622 7.622 7.799 -0.177 RESID 148 (S): N 115.203 115.203 114.500 0.703 RESID 148 (S): HA 4.338 4.338 4.292 0.046 RESID 148 (S): C 174.953 174.953 176.006 -1.053 RESID 148 (S): CA 60.137 60.137 60.859 -0.722 RESID 148 (S): CB 63.637 63.637 63.408 0.229 RESID 148 (S): H 7.836 7.836 7.659 0.177 RESID 149 (N): N 119.635 119.635 119.661 -0.026 RESID 149 (N): HA 4.683 4.683 4.576 0.107 RESID 149 (N): C 174.953 174.953 177.281 -2.328 RESID 149 (N): CA 54.439 54.439 53.937 0.502 RESID 149 (N): CB 39.706 39.706 37.614 2.092 RESID 149 (N): H 8.040 8.040 8.192 -0.152 RESID 150 (Q): N 118.805 118.805 117.812 0.993 RESID 150 (Q): HA 4.313 4.313 4.151 0.162 RESID 150 (Q): C 175.365 175.365 176.236 -0.871 RESID 150 (Q): CA 55.823 55.823 58.002 -2.179 RESID 150 (Q): CB 29.287 29.287 29.177 0.110 RESID 150 (Q): H 8.041 8.041 7.759 0.282 RESID 151 (R): N 122.082 122.082 116.165 5.917 RESID 151 (R): HA 4.362 4.362 4.607 -0.245 RESID 151 (R): C 175.213 175.213 173.765 1.448 RESID 151 (R): CA 56.332 56.332 55.893 0.439 RESID 151 (R): CB 30.426 30.426 30.675 -0.249 RESID 151 (R): H 8.221 8.221 7.425 0.796 N HA C CA CB H RESID 3 (S): 1.545 -0.178 -0.001 1.073 -1.805 0.138 RESID 4 (G): 3.359 ----- 0.409 0.206 ----- 0.091 RESID 5 (V): -1.786 -0.045 -0.873 0.707 0.938 0.018 RESID 6 (K): -3.458 0.187 -0.340 -1.215 1.628 0.001 RESID 7 (V): 1.894 -0.218 0.832 1.468 0.461 0.533 RESID 8 (D): 2.997 -0.049 -0.821 1.931 1.576 0.956 RESID 9 (P): ----- 0.130 -0.904 0.818 -0.060 ----- RESID 10 (S): -2.802 0.036 0.910 -0.905 -0.002 -0.080 RESID 11 (C): 0.924 -0.096 -0.191 -0.728 -0.058 0.624 RESID 12 (K): -0.443 -0.168 -0.618 0.679 0.518 0.069 RESID 13 (N): -0.952 -0.065 -0.013 0.635 0.107 -0.900 RESID 14 (A): -1.720 -0.032 0.362 1.435 -0.423 0.215 RESID 15 (Y): -2.069 -0.132 -0.274 1.278 0.829 0.417 RESID 16 (D): 1.529 -0.091 0.654 0.052 -0.261 0.573 RESID 17 (L): 1.472 -0.191 0.047 0.085 0.331 -0.017 RESID 18 (L): 5.413 -0.186 -2.128 2.850 2.645 0.142 RESID 19 (H): -2.698 -0.037 -0.865 0.144 0.056 0.625 RESID 20 (N): -3.077 0.058 -0.341 -0.417 -0.654 0.172 RESID 21 (K): -6.958 0.281 -1.476 -2.443 0.494 -1.169 RESID 22 (H): 0.951 0.284 0.310 -0.671 -1.019 -1.286 RESID 23 (Q): -3.012 0.065 -0.630 -2.573 1.125 0.211 RESID 24 (H): -1.082 -0.723 0.749 -2.153 1.085 -0.788 RESID 25 (S): 0.928 -0.024 -0.047 1.111 -0.837 -1.337 RESID 26 (Y): -12.460 0.003 -0.063 -0.871 0.656 -0.677 RESID 27 (I): -6.866 -0.325 1.431 2.367 1.820 0.528 RESID 28 (I): -0.844 -0.224 -0.135 1.945 -0.070 0.411 RESID 29 (F): 0.072 0.160 -0.662 -0.388 0.175 0.472 RESID 30 (K): -1.885 0.024 -1.692 -0.974 0.659 -0.346 RESID 31 (I): -2.942 -0.249 -1.001 0.074 -0.480 -0.692 RESID 32 (D): 2.308 -0.396 ----- -0.029 -4.172 1.191 RESID 33 (K): ----- 0.034 -0.380 0.368 -4.279 ----- RESID 34 (N): -1.644 0.245 -2.408 -1.193 1.129 -0.238 RESID 35 (D): -1.715 ----- 0.040 -1.435 0.997 -0.401 RESID 36 (T): ----- 0.605 3.224 0.098 4.252 ----- RESID 37 (A): -1.261 0.477 -0.225 0.503 -0.253 -0.122 RESID 38 (I): 0.729 0.077 -1.006 -0.544 1.048 0.059 RESID 39 (V): -9.721 0.053 0.513 -0.090 -1.442 -0.243 RESID 40 (V): -2.088 -0.551 -0.472 0.675 1.042 -0.078 RESID 41 (E): 2.056 -0.000 -0.300 -0.393 1.940 0.397 RESID 42 (K): -4.021 0.175 -0.374 -1.109 2.093 -0.035 RESID 43 (V): -4.186 -0.221 -0.188 0.386 0.677 -0.058 RESID 44 (G): -0.976 ----- 0.692 -0.647 ----- -0.917 RESID 45 (E): 1.455 -0.242 -1.350 1.236 -0.053 0.186 RESID 48 (A): -0.227 -0.290 1.383 1.472 -2.394 0.042 RESID 49 (P): ----- 0.073 0.616 -0.010 0.057 ----- RESID 50 (Y): 2.023 -0.331 0.521 2.240 1.094 0.384 RESID 51 (A): -3.755 0.435 0.695 0.639 1.615 1.078 RESID 52 (E): -1.946 0.151 -0.541 0.307 0.468 0.326 RESID 53 (F): 2.187 -1.195 -2.389 -1.595 -1.552 -0.421 RESID 54 (V): -1.960 -1.082 -0.973 0.132 0.162 -0.451 RESID 55 (E): -0.049 -0.214 -0.420 -0.065 0.589 -0.531 RESID 56 (E): -0.444 -0.238 0.678 -0.030 -0.722 -0.138 RESID 57 (M): 0.143 -0.640 -0.212 -0.653 -3.052 0.267 RESID 58 (K): -1.766 -0.307 -0.171 0.569 0.549 -0.099 RESID 59 (K): -1.710 -0.603 -0.039 0.271 1.074 -0.804 RESID 60 (L): -1.733 -0.059 0.984 -0.506 0.617 -0.130 RESID 61 (V): -10.370 0.399 -0.320 -4.560 -0.012 -0.280 RESID 62 (E): 6.079 -0.147 -0.490 0.833 -0.347 -0.763 RESID 63 (D): -1.562 -0.353 1.204 0.764 -2.331 0.928 RESID 64 (G): 0.360 ----- 0.643 1.459 ----- 0.149 RESID 65 (K): -4.311 -0.045 0.483 0.577 2.759 -0.299 RESID 66 (E): -3.109 -0.204 -1.526 0.532 1.712 -0.328 RESID 67 (C): -6.775 -0.390 1.325 -0.984 -0.838 -0.826 RESID 68 (R): -4.688 -0.428 1.145 1.943 -0.640 -0.548 RESID 69 (Y): -5.709 1.061 -0.094 -4.065 2.640 -1.003 RESID 70 (A): -5.255 0.806 -0.358 2.449 2.479 0.842 RESID 71 (A): -5.826 0.259 0.571 1.046 -1.334 0.392 RESID 72 (V): -3.234 -0.651 -0.876 0.792 -1.218 -0.169 RESID 73 (D): -2.107 -0.036 0.934 -0.163 -0.245 0.356 RESID 74 (V): 2.249 -0.352 0.555 2.061 -2.847 0.750 RESID 75 (E): -0.789 -0.238 0.941 1.578 0.802 0.088 RESID 76 (V): -1.538 0.256 -1.526 -0.299 1.927 0.825 RESID 77 (T): -0.591 0.366 -0.299 -0.176 1.619 -0.080 RESID 78 (V): -4.692 -0.022 -0.476 -0.241 -0.148 -0.042 RESID 79 (Q): -3.263 0.194 0.423 -0.918 0.977 -0.064 RESID 80 (R): -0.821 -0.424 0.869 2.429 -1.319 0.391 RESID 81 (Q): 4.136 0.048 -0.697 -0.353 -0.066 0.115 RESID 82 (G): -0.892 ----- -0.655 0.297 ----- -0.244 RESID 83 (A): -5.430 -0.013 0.912 0.849 2.438 0.114 RESID 84 (E): -2.553 -0.174 0.870 0.990 1.619 0.687 RESID 85 (G): -4.145 ----- 0.733 -0.543 ----- 0.021 RESID 86 (T): -1.350 0.142 0.878 -0.227 1.646 0.300 RESID 87 (S): -3.678 0.111 -0.901 1.114 1.555 0.666 RESID 88 (T): -5.098 0.512 -0.149 0.321 2.304 -0.149 RESID 89 (L): -2.387 0.010 -1.636 0.265 2.355 1.208 RESID 90 (N): -2.338 0.644 -0.259 0.653 1.457 -0.391 RESID 91 (K): -0.468 -0.127 -1.357 0.349 0.648 0.212 RESID 92 (V): -3.724 0.623 -0.088 -0.244 -0.222 -0.279 RESID 93 (I): -10.005 0.875 0.260 -1.028 0.972 0.422 RESID 94 (F): -6.924 0.164 -0.485 0.393 0.394 0.209 RESID 95 (V): -0.957 -0.248 -0.428 0.332 1.741 -0.035 RESID 96 (Q): -2.266 -0.012 -1.309 0.699 0.977 -0.743 RESID 97 (Y): 1.041 -0.417 0.988 0.637 1.941 0.654 RESID 98 (C): 0.454 0.397 ----- -0.921 -1.363 -0.511 RESID 99 (P): ----- 0.360 0.466 -0.150 -0.096 ----- RESID 100 (D): -0.279 -0.163 -0.078 0.543 0.004 0.018 RESID 101 (N): -4.365 0.177 0.803 -0.189 -0.383 -0.028 RESID 102 (A): -0.476 0.191 ----- 0.921 -0.913 0.120 RESID 103 (P): ----- 0.168 0.444 -0.379 0.345 ----- RESID 104 (V): 0.181 0.035 -0.961 0.110 -0.021 0.111 RESID 105 (R): -0.782 -0.001 0.575 0.130 0.386 0.229 RESID 106 (R): -1.385 -0.032 -0.373 -0.082 -0.132 -0.740 RESID 107 (R): -1.959 -0.066 0.787 2.049 0.813 -0.339 RESID 108 (M): -2.632 0.003 0.798 0.528 0.350 0.085 RESID 109 (L): 3.887 0.303 1.476 0.242 1.016 0.427 RESID 110 (Y): 0.292 -0.068 2.286 0.158 -0.694 0.079 RESID 111 (A): 2.471 0.266 0.367 0.569 0.208 0.029 RESID 112 (S): -2.226 0.248 0.168 -1.423 0.477 0.185 RESID 113 (S): -1.762 0.307 -2.534 0.096 1.161 -0.414 RESID 114 (V): -3.198 -0.155 -1.378 -1.916 0.590 -0.583 RESID 115 (R): 2.422 -0.226 0.486 1.497 -0.100 -0.010 RESID 116 (A): -0.410 0.114 1.115 -0.367 -0.527 0.415 RESID 117 (L): 3.326 -0.366 -1.017 0.577 0.918 -0.834 RESID 118 (K): -5.661 0.839 0.429 0.745 0.399 0.338 RESID 119 (A): 1.759 -0.061 0.053 0.040 -0.021 0.601 RESID 120 (S): -2.676 -0.159 0.456 0.621 0.137 0.224 RESID 121 (L): -3.516 -0.026 0.359 2.656 0.460 -0.311 RESID 122 (G): 2.316 ----- 1.690 1.293 ----- 0.114 RESID 123 (L): -2.537 -0.238 0.073 0.325 1.156 0.966 RESID 124 (E): -1.319 -0.206 -0.546 1.336 0.377 0.666 RESID 125 (S): -2.705 -0.175 0.841 0.687 0.385 -0.061 RESID 126 (L): -1.811 -0.161 1.511 0.916 -0.659 -0.186 RESID 127 (F): 1.949 -0.150 -0.958 1.262 -1.208 0.216 RESID 128 (Q): -0.896 0.054 0.654 -0.288 0.767 -0.311 RESID 129 (V): -3.017 -0.199 0.387 1.639 0.463 -0.299 RESID 130 (Q): 5.796 -0.240 -0.456 1.159 -1.546 0.514 RESID 131 (A): -1.682 -0.368 -1.511 0.387 1.147 -0.440 RESID 132 (S): -2.941 -0.412 -2.393 -2.097 1.753 0.469 RESID 133 (E): 4.048 0.165 0.139 0.098 1.160 0.105 RESID 134 (M): 6.267 0.162 4.422 -1.526 -3.689 0.250 RESID 135 (S): 2.946 -0.179 1.295 0.835 -1.195 0.718 RESID 136 (D): 0.437 -0.126 -2.040 0.927 0.339 0.072 RESID 137 (L): -1.654 -0.054 -0.373 -1.756 0.656 0.189 RESID 138 (D): -0.921 -0.204 -1.725 1.359 0.642 -0.173 RESID 139 (E): 3.050 -0.665 -0.599 1.277 1.380 0.018 RESID 140 (K): -3.274 -0.162 1.557 1.011 -0.133 -0.394 RESID 141 (S): 3.804 -0.391 0.146 1.450 -2.468 -0.089 RESID 142 (V): 0.438 0.081 0.827 -0.981 1.014 0.887 RESID 143 (K): -2.869 -0.349 -0.440 1.892 0.354 -0.004 RESID 144 (S): -0.494 -0.070 0.373 -0.113 0.033 -0.012 RESID 145 (D): 0.488 -0.151 0.512 -0.335 -1.082 0.430 RESID 146 (L): 2.200 -1.116 -0.262 -0.612 1.102 -0.128 RESID 147 (M): -2.005 -0.129 -0.255 -1.533 0.303 -0.177 RESID 148 (S): 0.703 0.046 -1.053 -0.722 0.229 0.177 RESID 149 (N): -0.026 0.107 -2.328 0.502 2.092 -0.152 RESID 150 (Q): 0.993 0.162 -0.871 -2.179 0.110 0.282 RESID 151 (R): 5.917 -0.245 1.448 0.439 -0.249 0.796 DATA CS_STAT_INFO N RMS: 3.424 ppm Count: 142 Average Difference: 1.159 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 153 Average Difference: 0.044 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 145 Average Difference: 0.014 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 148 Average Difference: -0.198 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 142 Average Difference: -0.273 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 142 Average Difference: -0.032 +/- 0.495 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 125.788 0.367 RESID 2 (A): HA 4.342 4.342 4.563 -0.221 RESID 2 (A): C 177.458 177.458 175.496 1.962 RESID 2 (A): CA 52.816 52.816 52.936 -0.120 RESID 2 (A): CB 19.437 19.437 20.187 -0.750 RESID 2 (A): H 8.404 8.404 8.223 0.181 RESID 3 (S): N 115.406 115.406 113.673 1.733 RESID 3 (S): HA 4.409 4.409 4.612 -0.203 RESID 3 (S): C 174.739 174.739 174.470 0.269 RESID 3 (S): CA 58.346 58.346 57.579 0.767 RESID 3 (S): CB 64.207 64.207 65.662 -1.455 RESID 3 (S): H 8.283 8.283 7.998 0.285 RESID 4 (G): N 110.853 110.853 108.651 2.202 RESID 4 (G): C 173.502 173.502 173.277 0.225 RESID 4 (G): CA 45.078 45.078 45.204 -0.126 RESID 4 (G): H 8.358 8.358 8.542 -0.184 RESID 5 (V): N 119.781 119.781 121.155 -1.374 RESID 5 (V): HA 3.883 3.883 4.115 -0.232 RESID 5 (V): C 175.390 175.390 175.797 -0.407 RESID 5 (V): CA 62.518 62.518 62.345 0.173 RESID 5 (V): CB 32.705 32.705 32.572 0.133 RESID 5 (V): H 7.836 7.836 7.647 0.189 RESID 6 (K): N 124.873 124.873 127.556 -2.683 RESID 6 (K): HA 4.469 4.469 4.496 -0.027 RESID 6 (K): C 175.278 175.278 175.599 -0.321 RESID 6 (K): CA 54.927 54.927 54.782 0.145 RESID 6 (K): CB 34.577 34.577 32.974 1.603 RESID 6 (K): H 7.988 7.988 9.048 -1.060 RESID 7 (V): N 122.213 122.213 119.315 2.898 RESID 7 (V): HA 3.883 3.883 4.185 -0.302 RESID 7 (V): C 175.756 175.756 174.829 0.927 RESID 7 (V): CA 62.334 62.334 61.302 1.032 RESID 7 (V): CB 32.054 32.054 31.790 0.264 RESID 7 (V): H 8.757 8.757 8.367 0.391 RESID 8 (D): N 131.718 131.718 129.742 1.976 RESID 8 (D): HA 4.673 4.673 4.928 -0.255 RESID 8 (D): C 176.237 176.237 175.412 0.825 RESID 8 (D): CA 54.439 54.439 50.624 3.815 RESID 8 (D): CB 44.590 44.590 42.922 1.668 RESID 8 (D): H 8.820 8.820 8.400 0.420 RESID 9 (P): HA 4.384 4.384 4.290 0.094 RESID 9 (P): C 177.535 177.535 178.046 -0.511 RESID 9 (P): CA 65.509 65.509 64.433 1.077 RESID 9 (P): CB 32.054 32.054 31.972 0.082 RESID 10 (S): N 113.842 113.842 115.477 -1.635 RESID 10 (S): HA 4.265 4.265 4.258 0.007 RESID 10 (S): C 177.666 177.666 176.599 1.067 RESID 10 (S): CA 61.541 61.541 62.365 -0.824 RESID 10 (S): CB 62.660 62.660 62.971 -0.311 RESID 10 (S): H 8.811 8.811 9.053 -0.242 RESID 11 (C): N 121.231 121.231 118.738 2.493 RESID 11 (C): HA 4.146 4.146 4.483 -0.337 RESID 11 (C): C 176.211 176.211 176.253 -0.042 RESID 11 (C): CA 62.986 62.986 60.155 2.831 RESID 11 (C): CB 27.496 27.496 27.595 -0.098 RESID 11 (C): H 8.459 8.459 8.020 0.439 RESID 12 (K): N 119.862 119.862 122.485 -2.623 RESID 12 (K): HA 3.946 3.946 4.067 -0.121 RESID 12 (K): C 177.687 177.687 178.544 -0.857 RESID 12 (K): CA 59.241 59.241 58.857 0.384 RESID 12 (K): CB 32.461 32.461 31.918 0.543 RESID 12 (K): H 7.615 7.615 7.627 -0.012 RESID 13 (N): N 116.871 116.871 117.764 -0.893 RESID 13 (N): HA 4.468 4.468 4.502 -0.034 RESID 13 (N): C 177.297 177.297 177.131 0.166 RESID 13 (N): CA 56.637 56.637 56.566 0.070 RESID 13 (N): CB 38.485 38.485 38.564 -0.079 RESID 13 (N): H 7.489 7.489 8.650 -1.161 RESID 14 (A): N 119.990 119.990 122.082 -2.092 RESID 14 (A): HA 4.241 4.241 4.208 0.033 RESID 14 (A): C 179.077 179.077 179.089 -0.012 RESID 14 (A): CA 55.578 55.578 54.455 1.123 RESID 14 (A): CB 18.461 18.461 18.623 -0.162 RESID 14 (A): H 8.054 8.054 7.396 0.658 RESID 15 (Y): N 118.280 118.280 120.157 -1.877 RESID 15 (Y): HA 4.051 4.051 4.223 -0.172 RESID 15 (Y): C 177.123 177.123 177.346 -0.223 RESID 15 (Y): CA 62.741 62.741 61.359 1.382 RESID 15 (Y): CB 39.461 39.461 38.788 0.673 RESID 15 (Y): H 8.380 8.380 8.345 0.035 RESID 16 (D): N 121.008 121.008 119.650 1.358 RESID 16 (D): HA 4.302 4.302 4.192 0.110 RESID 16 (D): C 179.185 179.185 178.703 0.482 RESID 16 (D): CA 58.102 58.102 58.161 -0.059 RESID 16 (D): CB 40.357 40.357 40.395 -0.038 RESID 16 (D): H 8.722 8.722 8.707 0.015 RESID 17 (L): N 119.368 119.368 118.314 1.054 RESID 17 (L): HA 3.867 3.867 4.018 -0.151 RESID 17 (L): C 178.708 178.708 178.835 -0.127 RESID 17 (L): CA 58.102 58.102 57.904 0.198 RESID 17 (L): CB 42.066 42.066 41.866 0.200 RESID 17 (L): H 7.477 7.477 7.519 -0.042 RESID 18 (L): N 121.503 121.503 116.221 5.282 RESID 18 (L): HA 4.098 4.098 4.334 -0.236 RESID 18 (L): C 176.580 176.580 178.748 -2.168 RESID 18 (L): CA 59.902 59.902 57.099 2.803 RESID 18 (L): CB 43.625 43.625 41.054 2.571 RESID 18 (L): H 7.762 7.762 7.394 0.368 RESID 19 (H): N 116.605 116.605 118.874 -2.269 RESID 19 (H): HA 3.741 3.741 3.892 -0.151 RESID 19 (H): C 174.627 174.627 176.202 -1.575 RESID 19 (H): CA 58.904 58.904 59.534 -0.630 RESID 19 (H): CB 30.019 30.019 29.877 0.142 RESID 19 (H): H 8.983 8.983 8.448 0.535 RESID 20 (N): N 112.497 112.497 115.706 -3.209 RESID 20 (N): HA 4.565 4.565 4.715 -0.150 RESID 20 (N): C 176.624 176.624 177.195 -0.571 RESID 20 (N): CA 54.195 54.195 55.242 -1.048 RESID 20 (N): CB 38.580 38.580 39.465 -0.885 RESID 20 (N): H 8.308 8.308 8.241 0.067 RESID 21 (K): N 113.544 113.544 119.388 -5.844 RESID 21 (K): HA 4.408 4.408 4.161 0.247 RESID 21 (K): C 175.669 175.669 177.111 -1.442 RESID 21 (K): CA 55.291 55.291 57.239 -1.948 RESID 21 (K): CB 33.275 33.275 32.685 0.590 RESID 21 (K): H 6.621 6.621 7.655 -1.034 RESID 22 (H): N 115.701 115.701 115.204 0.497 RESID 22 (H): HA 4.719 4.719 4.416 0.303 RESID 22 (H): C 174.670 174.670 174.891 -0.221 RESID 22 (H): CA 56.332 56.332 57.179 -0.848 RESID 22 (H): CB 25.721 25.721 27.205 -1.484 RESID 22 (H): H 6.838 6.838 8.020 -1.182 RESID 23 (Q): N 114.330 114.330 116.448 -2.118 RESID 23 (Q): HA 4.015 4.015 3.986 0.029 RESID 23 (Q): C 174.041 174.041 174.884 -0.843 RESID 23 (Q): CA 56.311 56.311 58.707 -2.396 RESID 23 (Q): CB 30.685 30.685 29.611 1.074 RESID 23 (Q): H 8.028 8.028 7.860 0.168 RESID 24 (H): N 111.043 111.043 113.739 -2.696 RESID 24 (H): HA 4.146 4.146 4.716 -0.570 RESID 24 (H): C 175.083 175.083 174.681 0.402 RESID 24 (H): CA 53.305 53.305 55.562 -2.257 RESID 24 (H): CB 33.845 33.845 32.909 0.936 RESID 24 (H): H 6.670 6.670 7.417 -0.747 RESID 25 (S): N 115.307 115.307 114.686 0.621 RESID 25 (S): HA 4.600 4.600 4.635 -0.035 RESID 25 (S): C 173.368 173.368 173.273 0.095 RESID 25 (S): CA 59.648 59.648 58.702 0.946 RESID 25 (S): CB 64.532 64.532 65.127 -0.595 RESID 25 (S): H 7.591 7.591 8.781 -1.190 RESID 26 (Y): N 111.318 111.318 115.531 -4.213 RESID 26 (Y): HA 5.354 5.354 5.576 -0.222 RESID 26 (Y): C 173.411 173.411 173.145 0.266 RESID 26 (Y): CA 56.392 56.392 55.318 1.074 RESID 26 (Y): CB 41.008 41.008 41.017 -0.009 RESID 26 (Y): H 6.635 6.635 7.481 -0.846 RESID 27 (I): N 119.710 119.710 121.174 -1.464 RESID 27 (I): HA 4.529 4.529 5.126 -0.597 RESID 27 (I): C 174.323 174.323 173.664 0.659 RESID 27 (I): CA 60.706 60.706 58.649 2.057 RESID 27 (I): CB 44.020 44.020 42.076 1.944 RESID 27 (I): H 9.191 9.191 9.103 0.088 RESID 28 (I): N 125.249 125.249 126.533 -1.284 RESID 28 (I): HA 4.804 4.804 4.764 0.040 RESID 28 (I): C 174.757 174.757 174.859 -0.102 RESID 28 (I): CA 60.951 60.951 60.082 0.869 RESID 28 (I): CB 40.113 40.113 39.780 0.333 RESID 28 (I): H 9.049 9.049 8.955 0.094 RESID 29 (F): N 126.153 126.153 125.673 0.480 RESID 29 (F): HA 5.725 5.725 5.408 0.317 RESID 29 (F): C 174.193 174.193 174.553 -0.360 RESID 29 (F): CA 55.823 55.823 56.631 -0.808 RESID 29 (F): CB 42.880 42.880 43.292 -0.412 RESID 29 (F): H 9.514 9.514 9.156 0.358 RESID 30 (K): N 116.531 116.531 120.495 -3.964 RESID 30 (K): HA 5.151 5.151 5.123 0.028 RESID 30 (K): C 173.411 173.411 174.519 -1.108 RESID 30 (K): CA 54.276 54.276 54.780 -0.504 RESID 30 (K): CB 37.182 37.182 36.658 0.524 RESID 30 (K): H 8.950 8.950 9.034 -0.084 RESID 31 (I): N 120.757 120.757 123.813 -3.056 RESID 31 (I): HA 4.684 4.684 4.561 0.123 RESID 31 (I): C 174.714 174.714 174.574 0.140 RESID 31 (I): CA 61.846 61.846 61.365 0.480 RESID 31 (I): CB 37.508 37.508 38.611 -1.103 RESID 31 (I): H 8.256 8.256 9.040 -0.784 RESID 32 (D): N 130.811 130.811 129.393 1.418 RESID 32 (D): HA 4.445 4.445 5.034 -0.589 RESID 32 (D): CA 53.663 53.663 53.408 0.255 RESID 32 (D): CB 37.489 37.489 43.871 -6.382 RESID 32 (D): H 9.441 9.441 9.182 0.259 RESID 33 (K): HA 4.314 4.314 3.957 0.357 RESID 33 (K): C 174.759 174.759 176.503 -1.744 RESID 33 (K): CA 56.230 56.230 57.439 -1.209 RESID 33 (K): CB 29.205 29.205 31.435 -2.230 RESID 34 (N): N 117.759 117.759 119.934 -2.175 RESID 34 (N): HA 4.684 4.684 4.503 0.181 RESID 34 (N): C 174.736 174.736 175.662 -0.926 RESID 34 (N): CA 54.151 54.151 55.161 -1.010 RESID 34 (N): CB 39.624 39.624 38.328 1.296 RESID 34 (N): H 8.573 8.573 8.819 -0.246 RESID 35 (D): N 115.713 115.713 114.725 0.988 RESID 35 (D): C 175.586 175.586 175.634 -0.048 RESID 35 (D): CA 54.043 54.043 53.758 0.285 RESID 35 (D): CB 42.091 42.091 39.965 2.126 RESID 35 (D): H 8.134 8.134 8.144 -0.010 RESID 36 (T): HA 4.565 4.565 3.999 0.566 RESID 36 (T): C 175.517 175.517 172.963 2.554 RESID 36 (T): CA 62.579 62.579 63.386 -0.807 RESID 36 (T): CB 71.858 71.858 66.701 5.157 RESID 37 (A): N 124.761 124.761 126.740 -1.979 RESID 37 (A): HA 5.498 5.498 5.419 0.079 RESID 37 (A): C 175.300 175.300 175.825 -0.525 RESID 37 (A): CA 51.481 51.481 49.891 1.590 RESID 37 (A): CB 22.612 22.612 22.846 -0.235 RESID 37 (A): H 8.054 8.054 8.765 -0.712 RESID 38 (I): N 121.171 121.171 122.900 -1.729 RESID 38 (I): HA 4.667 4.667 4.446 0.221 RESID 38 (I): C 174.301 174.301 174.896 -0.595 RESID 38 (I): CA 61.439 61.439 62.067 -0.628 RESID 38 (I): CB 39.217 39.217 38.009 1.208 RESID 38 (I): H 8.623 8.623 8.694 -0.071 RESID 39 (V): N 118.121 118.121 126.077 -7.956 RESID 39 (V): HA 4.673 4.673 4.517 0.156 RESID 39 (V): C 174.974 174.974 174.181 0.793 RESID 39 (V): CA 59.078 59.078 59.078 0.000 RESID 39 (V): CB 35.473 35.473 36.668 -1.195 RESID 39 (V): H 9.083 9.083 8.749 0.334 RESID 40 (V): N 121.315 121.315 123.744 -2.429 RESID 40 (V): HA 3.788 3.788 4.191 -0.403 RESID 40 (V): C 175.300 175.300 175.522 -0.222 RESID 40 (V): CA 63.800 63.800 63.372 0.428 RESID 40 (V): CB 32.624 32.624 31.745 0.879 RESID 40 (V): H 8.345 8.345 8.470 -0.125 RESID 41 (E): N 130.920 130.920 127.685 3.235 RESID 41 (E): HA 4.409 4.409 4.386 0.023 RESID 41 (E): C 175.647 175.647 176.081 -0.434 RESID 41 (E): CA 57.206 57.206 57.661 -0.455 RESID 41 (E): CB 33.517 33.517 31.489 2.028 RESID 41 (E): H 9.388 9.388 8.978 0.410 RESID 42 (K): N 115.836 115.836 118.863 -3.027 RESID 42 (K): HA 4.654 4.654 4.483 0.171 RESID 42 (K): C 173.715 173.715 174.058 -0.343 RESID 42 (K): CA 54.520 54.520 55.678 -1.158 RESID 42 (K): CB 36.857 36.857 35.780 1.077 RESID 42 (K): H 7.523 7.523 7.529 -0.006 RESID 43 (V): N 118.472 118.472 122.451 -3.979 RESID 43 (V): HA 4.445 4.445 4.871 -0.426 RESID 43 (V): C 174.931 174.931 175.318 -0.387 RESID 43 (V): CA 59.648 59.648 59.620 0.028 RESID 43 (V): CB 34.170 34.170 33.649 0.521 RESID 43 (V): H 8.315 8.315 8.294 0.021 RESID 44 (G): N 112.479 112.479 112.814 -0.335 RESID 44 (G): C 174.149 174.149 173.055 1.094 RESID 44 (G): CA 43.384 43.384 43.197 0.187 RESID 44 (G): H 7.953 7.953 8.652 -0.699 RESID 45 (E): N 122.999 122.999 122.868 0.131 RESID 45 (E): HA 4.419 4.419 4.474 -0.055 RESID 45 (E): C 175.365 175.365 177.947 -2.582 RESID 45 (E): CA 56.392 56.392 54.915 1.477 RESID 45 (E): CB 30.670 30.670 30.265 0.405 RESID 45 (E): H 8.949 8.949 8.469 0.480 RESID 48 (A): N 124.687 124.687 123.982 0.705 RESID 48 (A): HA 4.421 4.421 4.717 -0.296 RESID 48 (A): C 176.210 176.210 175.256 0.954 RESID 48 (A): CA 51.508 51.508 49.817 1.691 RESID 48 (A): CB 17.647 17.647 19.097 -1.450 RESID 48 (A): H 7.627 7.627 7.415 0.212 RESID 49 (P): HA 4.649 4.649 4.572 0.077 RESID 49 (P): C 177.535 177.535 177.097 0.438 RESID 49 (P): CA 62.497 62.497 62.333 0.164 RESID 49 (P): CB 32.136 32.136 32.542 -0.406 RESID 50 (Y): N 127.091 127.091 120.788 6.303 RESID 50 (Y): HA 4.061 4.061 4.089 -0.028 RESID 50 (Y): C 177.427 177.427 177.043 0.384 RESID 50 (Y): CA 62.660 62.660 60.495 2.165 RESID 50 (Y): CB 38.240 38.240 36.911 1.329 RESID 50 (Y): H 9.065 9.065 8.591 0.474 RESID 51 (A): N 117.547 117.547 122.073 -4.526 RESID 51 (A): HA 4.075 4.075 3.760 0.315 RESID 51 (A): C 179.836 179.836 179.293 0.543 RESID 51 (A): CA 55.009 55.009 54.870 0.139 RESID 51 (A): CB 19.030 19.030 17.703 1.327 RESID 51 (A): H 8.910 8.910 7.926 0.984 RESID 52 (E): N 117.688 117.688 119.394 -1.706 RESID 52 (E): HA 4.026 4.026 4.037 -0.011 RESID 52 (E): C 177.970 177.970 178.256 -0.286 RESID 52 (E): CA 59.241 59.241 58.758 0.483 RESID 52 (E): CB 29.775 29.775 29.722 0.053 RESID 52 (E): H 7.708 7.708 7.684 0.024 RESID 53 (F): N 120.303 120.303 120.778 -0.475 RESID 53 (F): HA 2.974 2.974 3.784 -0.810 RESID 53 (F): C 175.582 175.582 176.978 -1.396 RESID 53 (F): CA 59.892 59.892 60.822 -0.930 RESID 53 (F): CB 36.694 36.694 38.372 -1.678 RESID 53 (F): H 6.778 6.778 7.412 -0.634 RESID 54 (V): N 117.631 117.631 118.659 -1.028 RESID 54 (V): HA 2.351 2.351 3.222 -0.871 RESID 54 (V): C 177.101 177.101 178.203 -1.102 RESID 54 (V): CA 66.893 66.893 66.317 0.576 RESID 54 (V): CB 31.484 31.484 30.731 0.753 RESID 54 (V): H 7.104 7.104 7.910 -0.806 RESID 55 (E): N 118.253 118.253 119.383 -1.130 RESID 55 (E): HA 3.740 3.740 3.868 -0.128 RESID 55 (E): C 178.859 178.859 179.303 -0.444 RESID 55 (E): CA 58.916 58.916 59.651 -0.735 RESID 55 (E): CB 29.287 29.287 28.964 0.323 RESID 55 (E): H 7.592 7.592 7.917 -0.325 RESID 56 (E): N 118.908 118.908 118.705 0.203 RESID 56 (E): HA 3.847 3.847 4.017 -0.170 RESID 56 (E): C 179.272 179.272 179.024 0.248 RESID 56 (E): CA 58.834 58.834 58.773 0.062 RESID 56 (E): CB 28.635 28.635 29.352 -0.717 RESID 56 (E): H 8.002 8.002 8.016 -0.014 RESID 57 (M): N 117.937 117.937 118.491 -0.554 RESID 57 (M): HA 3.799 3.799 4.172 -0.373 RESID 57 (M): C 177.514 177.514 177.557 -0.043 RESID 57 (M): CA 57.044 57.044 57.902 -0.858 RESID 57 (M): CB 30.263 30.263 32.715 -2.452 RESID 57 (M): H 7.838 7.838 7.334 0.504 RESID 58 (K): N 119.343 119.343 120.937 -1.594 RESID 58 (K): HA 3.619 3.619 3.782 -0.163 RESID 58 (K): C 178.339 178.339 178.460 -0.121 RESID 58 (K): CA 60.218 60.218 59.787 0.431 RESID 58 (K): CB 32.787 32.787 32.081 0.705 RESID 58 (K): H 8.341 8.341 8.387 -0.046 RESID 59 (K): N 114.611 114.611 116.548 -1.937 RESID 59 (K): HA 3.894 3.894 4.123 -0.229 RESID 59 (K): C 178.404 178.404 178.463 -0.059 RESID 59 (K): CA 58.916 58.916 58.713 0.203 RESID 59 (K): CB 32.787 32.787 31.709 1.078 RESID 59 (K): H 7.126 7.126 7.815 -0.689 RESID 60 (L): N 117.334 117.334 118.916 -1.582 RESID 60 (L): HA 4.134 4.134 4.244 -0.110 RESID 60 (L): C 179.619 179.619 178.870 0.749 RESID 60 (L): CA 56.718 56.718 56.828 -0.110 RESID 60 (L): CB 43.124 43.124 42.358 0.766 RESID 60 (L): H 7.343 7.343 7.188 0.155 RESID 61 (V): N 108.515 108.515 120.137 -11.622 RESID 61 (V): HA 4.444 4.444 3.650 0.794 RESID 61 (V): C 177.753 177.753 177.295 0.458 RESID 61 (V): CA 61.113 61.113 65.011 -3.898 RESID 61 (V): CB 31.973 31.973 31.713 0.260 RESID 61 (V): H 7.730 7.730 8.543 -0.813 RESID 62 (E): N 123.907 123.907 118.547 5.360 RESID 62 (E): HA 4.026 4.026 3.999 0.027 RESID 62 (E): C 176.602 176.602 177.290 -0.688 RESID 62 (E): CA 59.241 59.241 58.502 0.739 RESID 62 (E): CB 29.205 29.205 29.197 0.008 RESID 62 (E): H 7.583 7.583 7.767 -0.184 RESID 63 (D): N 118.203 118.203 118.123 0.080 RESID 63 (D): HA 4.374 4.374 4.397 -0.023 RESID 63 (D): C 177.557 177.557 177.367 0.190 RESID 63 (D): CA 54.927 54.927 55.100 -0.173 RESID 63 (D): CB 40.031 40.031 41.363 -1.332 RESID 63 (D): H 8.584 8.584 7.675 0.909 RESID 64 (G): N 107.534 107.534 107.551 -0.017 RESID 64 (G): C 173.281 173.281 175.151 -1.870 RESID 64 (G): CA 46.317 46.317 45.296 1.021 RESID 64 (G): H 8.036 8.036 8.197 -0.161 RESID 65 (K): N 115.632 115.632 122.599 -6.967 RESID 65 (K): HA 4.206 4.206 4.433 -0.227 RESID 65 (K): C 176.233 176.233 175.031 1.202 RESID 65 (K): CA 56.473 56.473 55.511 0.962 RESID 65 (K): CB 34.051 34.051 31.828 2.223 RESID 65 (K): H 8.197 8.197 7.934 0.263 RESID 66 (E): N 118.786 118.786 119.158 -0.372 RESID 66 (E): HA 4.254 4.254 4.546 -0.292 RESID 66 (E): C 174.063 174.063 174.954 -0.891 RESID 66 (E): CA 55.823 55.823 54.849 0.974 RESID 66 (E): CB 33.031 33.031 33.111 -0.080 RESID 66 (E): H 7.775 7.775 7.691 0.084 RESID 67 (C): N 114.372 114.372 119.408 -5.036 RESID 67 (C): HA 4.206 4.206 4.722 -0.516 RESID 67 (C): C 175.517 175.517 172.990 2.527 RESID 67 (C): CA 56.431 56.431 58.646 -2.215 RESID 67 (C): CB 29.465 29.465 29.704 -0.239 RESID 67 (C): H 7.586 7.586 8.436 -0.850 RESID 68 (R): N 117.544 117.544 125.425 -7.881 RESID 68 (R): HA 4.406 4.406 4.769 -0.363 RESID 68 (R): C 176.624 176.624 175.149 1.475 RESID 68 (R): CA 55.334 55.334 54.607 0.727 RESID 68 (R): CB 32.376 32.376 34.460 -2.084 RESID 68 (R): H 7.682 7.682 8.332 -0.650 RESID 69 (Y): N 115.996 115.996 123.106 -7.110 RESID 69 (Y): HA 5.819 5.819 4.866 0.953 RESID 69 (Y): C 175.300 175.300 175.230 0.070 RESID 69 (Y): CA 54.379 54.379 58.069 -3.690 RESID 69 (Y): CB 41.998 41.998 40.142 1.856 RESID 69 (Y): H 8.139 8.139 8.694 -0.555 RESID 70 (A): N 121.451 121.451 124.019 -2.568 RESID 70 (A): HA 5.736 5.736 5.182 0.554 RESID 70 (A): C 174.367 174.367 174.895 -0.528 RESID 70 (A): CA 52.458 52.458 50.781 1.677 RESID 70 (A): CB 24.158 24.158 22.980 1.178 RESID 70 (A): H 9.334 9.334 8.075 1.259 RESID 71 (A): N 121.815 121.815 126.093 -4.278 RESID 71 (A): HA 5.868 5.868 5.687 0.181 RESID 71 (A): C 175.495 175.495 174.944 0.551 RESID 71 (A): CA 51.091 51.091 50.784 0.307 RESID 71 (A): CB 21.554 21.554 22.985 -1.431 RESID 71 (A): H 9.059 9.059 8.912 0.147 RESID 72 (V): N 120.963 120.963 122.670 -1.707 RESID 72 (V): HA 4.505 4.505 4.965 -0.460 RESID 72 (V): C 173.194 173.194 173.517 -0.323 RESID 72 (V): CA 61.276 61.276 60.014 1.262 RESID 72 (V): CB 35.066 35.066 35.378 -0.312 RESID 72 (V): H 8.665 8.665 9.077 -0.412 RESID 73 (D): N 128.360 128.360 129.515 -1.155 RESID 73 (D): HA 4.971 4.971 5.138 -0.167 RESID 73 (D): C 175.256 175.256 173.991 1.265 RESID 73 (D): CA 53.891 53.891 53.932 -0.041 RESID 73 (D): CB 41.659 41.659 41.859 -0.200 RESID 73 (D): H 8.896 8.896 8.999 -0.103 RESID 74 (V): N 127.568 127.568 125.406 2.162 RESID 74 (V): HA 4.194 4.194 4.483 -0.289 RESID 74 (V): C 173.846 173.846 173.777 0.069 RESID 74 (V): CA 61.846 61.846 59.061 2.785 RESID 74 (V): CB 33.682 33.682 35.689 -2.007 RESID 74 (V): H 9.232 9.232 8.660 0.572 RESID 75 (E): N 126.833 126.833 128.532 -1.699 RESID 75 (E): HA 4.839 4.839 5.281 -0.442 RESID 75 (E): C 175.799 175.799 174.997 0.802 RESID 75 (E): CA 55.578 55.578 53.884 1.694 RESID 75 (E): CB 31.647 31.647 30.984 0.663 RESID 75 (E): H 8.560 8.560 8.528 0.032 RESID 76 (V): N 123.421 123.421 124.782 -1.361 RESID 76 (V): HA 4.432 4.432 4.350 0.082 RESID 76 (V): C 174.562 174.562 175.133 -0.571 RESID 76 (V): CA 60.462 60.462 60.696 -0.234 RESID 76 (V): CB 34.822 34.822 33.768 1.054 RESID 76 (V): H 9.032 9.032 8.870 0.162 RESID 77 (T): N 120.606 120.606 122.083 -1.477 RESID 77 (T): HA 4.876 4.876 4.626 0.250 RESID 77 (T): C 173.998 173.998 173.969 0.029 RESID 77 (T): CA 62.172 62.172 61.568 0.604 RESID 77 (T): CB 70.067 70.067 68.605 1.462 RESID 77 (T): H 8.402 8.402 8.464 -0.062 RESID 78 (V): N 122.942 122.942 124.776 -1.834 RESID 78 (V): HA 4.384 4.384 4.667 -0.283 RESID 78 (V): C 174.605 174.605 173.465 1.140 RESID 78 (V): CA 60.218 60.218 59.392 0.826 RESID 78 (V): CB 34.740 34.740 35.296 -0.556 RESID 78 (V): H 8.781 8.781 8.745 0.036 RESID 79 (Q): N 123.562 123.562 120.870 2.692 RESID 79 (Q): HA 4.380 4.380 4.574 -0.194 RESID 79 (Q): C 175.647 175.647 174.653 0.994 RESID 79 (Q): CA 55.578 55.578 55.041 0.537 RESID 79 (Q): CB 29.531 29.531 29.929 -0.398 RESID 79 (Q): H 8.527 8.527 8.443 0.084 RESID 80 (R): N 125.030 125.030 124.127 0.903 RESID 80 (R): HA 4.277 4.277 4.685 -0.408 RESID 80 (R): C 175.864 175.864 175.072 0.792 RESID 80 (R): CA 55.904 55.904 53.304 2.600 RESID 80 (R): CB 31.322 31.322 31.717 -0.395 RESID 80 (R): H 8.516 8.516 8.590 -0.074 RESID 81 (Q): N 122.473 122.473 120.650 1.823 RESID 81 (Q): HA 4.205 4.205 4.153 0.052 RESID 81 (Q): C 176.776 176.776 176.384 0.392 RESID 81 (Q): CA 56.625 56.625 57.586 -0.961 RESID 81 (Q): CB 28.880 28.880 28.422 0.457 RESID 81 (Q): H 8.609 8.609 8.603 0.006 RESID 82 (G): N 112.685 112.685 109.633 3.052 RESID 82 (G): C 173.498 173.498 173.050 0.448 RESID 82 (G): CA 45.729 45.729 44.582 1.147 RESID 82 (G): H 8.766 8.766 8.678 0.088 RESID 83 (A): N 123.093 123.093 124.603 -1.510 RESID 83 (A): HA 4.409 4.409 4.748 -0.339 RESID 83 (A): C 176.971 176.971 175.870 1.101 RESID 83 (A): CA 52.165 52.165 51.983 0.181 RESID 83 (A): CB 20.251 20.251 20.907 -0.656 RESID 83 (A): H 7.965 7.965 7.463 0.502 RESID 84 (E): N 118.929 118.929 121.356 -2.427 RESID 84 (E): HA 4.254 4.254 4.153 0.101 RESID 84 (E): C 176.928 176.928 176.246 0.682 RESID 84 (E): CA 57.044 57.044 57.422 -0.378 RESID 84 (E): CB 30.426 30.426 29.688 0.738 RESID 84 (E): H 8.390 8.390 8.724 -0.334 RESID 85 (G): N 109.042 109.042 110.569 -1.527 RESID 85 (G): C 173.607 173.607 173.847 -0.240 RESID 85 (G): CA 44.997 44.997 45.323 -0.326 RESID 85 (G): H 8.220 8.220 8.215 0.005 RESID 86 (T): N 112.014 112.014 113.625 -1.611 RESID 86 (T): HA 4.792 4.792 4.666 0.126 RESID 86 (T): C 174.280 174.280 173.664 0.616 RESID 86 (T): CA 61.113 61.113 60.460 0.653 RESID 86 (T): CB 71.532 71.532 70.133 1.399 RESID 86 (T): H 8.172 8.172 7.656 0.516 RESID 87 (S): N 117.161 117.161 121.007 -3.846 RESID 87 (S): HA 4.744 4.744 4.539 0.205 RESID 87 (S): C 172.956 172.956 173.437 -0.481 RESID 87 (S): CA 57.532 57.532 57.402 0.130 RESID 87 (S): CB 65.428 65.428 63.523 1.905 RESID 87 (S): H 8.782 8.782 9.216 -0.434 RESID 88 (T): N 116.763 116.763 125.016 -8.253 RESID 88 (T): HA 5.151 5.151 5.243 -0.092 RESID 88 (T): C 173.650 173.650 173.775 -0.125 RESID 88 (T): CA 61.439 61.439 61.408 0.031 RESID 88 (T): CB 71.125 71.125 70.171 0.954 RESID 88 (T): H 8.404 8.404 8.174 0.230 RESID 89 (L): N 126.308 126.308 128.819 -2.511 RESID 89 (L): HA 4.612 4.612 4.697 -0.085 RESID 89 (L): C 174.171 174.171 174.852 -0.681 RESID 89 (L): CA 54.184 54.184 53.572 0.612 RESID 89 (L): CB 45.078 45.078 45.126 -0.048 RESID 89 (L): H 9.039 9.039 8.283 0.756 RESID 90 (N): N 120.749 120.749 119.420 1.329 RESID 90 (N): HA 5.641 5.641 5.382 0.259 RESID 90 (N): C 174.757 174.757 174.588 0.169 RESID 90 (N): CA 53.381 53.381 51.366 2.015 RESID 90 (N): CB 40.764 40.764 40.496 0.268 RESID 90 (N): H 8.347 8.347 8.553 -0.206 RESID 91 (K): N 123.843 123.843 122.754 1.089 RESID 91 (K): HA 4.696 4.696 4.854 -0.158 RESID 91 (K): C 173.629 173.629 175.087 -1.458 RESID 91 (K): CA 54.314 54.314 53.790 0.524 RESID 91 (K): CB 36.531 36.531 35.966 0.565 RESID 91 (K): H 9.087 9.087 8.875 0.212 RESID 92 (V): N 123.150 123.150 126.635 -3.485 RESID 92 (V): HA 5.103 5.103 4.441 0.662 RESID 92 (V): C 175.517 175.517 175.091 0.426 RESID 92 (V): CA 61.683 61.683 62.245 -0.562 RESID 92 (V): CB 31.973 31.973 32.214 -0.241 RESID 92 (V): H 8.479 8.479 8.883 -0.404 RESID 93 (I): N 120.433 120.433 129.693 -9.260 RESID 93 (I): HA 5.354 5.354 4.939 0.415 RESID 93 (I): C 174.215 174.215 173.759 0.456 RESID 93 (I): CA 59.262 59.262 59.411 -0.149 RESID 93 (I): CB 41.008 41.008 40.716 0.292 RESID 93 (I): H 9.155 9.155 8.987 0.168 RESID 94 (F): N 122.349 122.349 129.482 -7.133 RESID 94 (F): HA 5.581 5.581 5.314 0.267 RESID 94 (F): C 173.042 173.042 173.516 -0.474 RESID 94 (F): CA 56.397 56.397 56.224 0.173 RESID 94 (F): CB 42.392 42.392 41.660 0.732 RESID 94 (F): H 9.002 9.002 9.457 -0.455 RESID 95 (V): N 126.937 126.937 128.552 -1.615 RESID 95 (V): HA 4.706 4.706 5.025 -0.319 RESID 95 (V): C 174.128 174.128 174.861 -0.733 RESID 95 (V): CA 60.508 60.508 60.517 -0.009 RESID 95 (V): CB 35.554 35.554 32.492 3.062 RESID 95 (V): H 8.978 8.978 8.775 0.203 RESID 96 (Q): N 124.946 124.946 126.329 -1.383 RESID 96 (Q): HA 4.732 4.732 4.488 0.244 RESID 96 (Q): C 172.912 172.912 174.698 -1.786 RESID 96 (Q): CA 55.421 55.421 54.852 0.569 RESID 96 (Q): CB 31.403 31.403 29.310 2.093 RESID 96 (Q): H 8.516 8.516 8.755 -0.239 RESID 97 (Y): N 129.236 129.236 129.865 -0.629 RESID 97 (Y): HA 5.019 5.019 5.039 -0.020 RESID 97 (Y): C 174.844 174.844 174.321 0.523 RESID 97 (Y): CA 57.244 57.244 57.873 -0.629 RESID 97 (Y): CB 41.252 41.252 39.412 1.840 RESID 97 (Y): H 9.030 9.030 8.561 0.469 RESID 98 (C): N 127.084 127.084 124.876 2.208 RESID 98 (C): HA 4.732 4.732 4.827 -0.095 RESID 98 (C): CA 54.602 54.602 54.286 0.316 RESID 98 (C): CB 29.042 29.042 28.165 0.878 RESID 98 (C): H 8.227 8.227 9.032 -0.805 RESID 99 (P): HA 4.743 4.743 4.235 0.508 RESID 99 (P): C 177.492 177.492 177.214 0.278 RESID 99 (P): CA 62.579 62.579 62.650 -0.071 RESID 99 (P): CB 32.461 32.461 32.533 -0.072 RESID 100 (D): N 120.420 120.420 120.395 0.025 RESID 100 (D): HA 4.218 4.218 4.365 -0.147 RESID 100 (D): C 176.993 176.993 177.034 -0.041 RESID 100 (D): CA 57.369 57.369 56.742 0.627 RESID 100 (D): CB 40.682 40.682 40.662 0.020 RESID 100 (D): H 8.584 8.584 8.617 -0.033 RESID 101 (N): N 112.580 112.580 116.296 -3.716 RESID 101 (N): HA 4.791 4.791 4.640 0.151 RESID 101 (N): C 175.256 175.256 174.432 0.824 RESID 101 (N): CA 52.784 52.784 52.707 0.077 RESID 101 (N): CB 38.078 38.078 38.589 -0.511 RESID 101 (N): H 8.055 8.055 7.901 0.154 RESID 102 (A): N 123.140 123.140 124.919 -1.779 RESID 102 (A): HA 4.541 4.541 4.361 0.180 RESID 102 (A): CA 51.547 51.547 50.449 1.098 RESID 102 (A): CB 17.402 17.402 18.390 -0.988 RESID 102 (A): H 7.207 7.207 7.266 -0.059 RESID 103 (P): HA 4.432 4.432 4.340 0.092 RESID 103 (P): C 178.208 178.208 177.341 0.867 RESID 103 (P): CA 63.148 63.148 62.907 0.241 RESID 103 (P): CB 32.380 32.380 31.994 0.386 RESID 104 (V): N 125.953 125.953 126.325 -0.372 RESID 104 (V): HA 3.596 3.596 3.673 -0.077 RESID 104 (V): C 177.210 177.210 178.167 -0.957 RESID 104 (V): CA 66.893 66.893 66.477 0.416 RESID 104 (V): CB 31.973 31.973 31.703 0.270 RESID 104 (V): H 8.747 8.747 8.574 0.173 RESID 105 (R): N 118.556 118.556 119.465 -0.909 RESID 105 (R): HA 4.085 4.085 4.106 -0.021 RESID 105 (R): C 179.185 179.185 178.579 0.606 RESID 105 (R): CA 59.648 59.648 58.992 0.656 RESID 105 (R): CB 29.694 29.694 29.732 -0.038 RESID 105 (R): H 8.866 8.866 8.615 0.251 RESID 106 (R): N 118.188 118.188 118.239 -0.051 RESID 106 (R): HA 4.218 4.218 4.271 -0.053 RESID 106 (R): C 177.991 177.991 178.652 -0.661 RESID 106 (R): CA 58.579 58.579 58.675 -0.096 RESID 106 (R): CB 30.101 30.101 30.572 -0.471 RESID 106 (R): H 7.140 7.140 7.732 -0.592 RESID 107 (R): N 119.484 119.484 119.044 0.440 RESID 107 (R): HA 4.015 4.015 4.251 -0.236 RESID 107 (R): C 179.424 179.424 178.289 1.135 RESID 107 (R): CA 60.625 60.625 58.865 1.760 RESID 107 (R): CB 30.263 30.263 29.773 0.490 RESID 107 (R): H 8.246 8.246 8.582 -0.336 RESID 108 (M): N 117.193 117.193 121.374 -4.181 RESID 108 (M): HA 4.218 4.218 4.229 -0.011 RESID 108 (M): C 178.968 178.968 177.674 1.294 RESID 108 (M): CA 58.671 58.671 57.656 1.015 RESID 108 (M): CB 32.380 32.380 32.078 0.302 RESID 108 (M): H 8.599 8.599 8.506 0.093 RESID 109 (L): N 123.421 123.421 118.570 4.851 RESID 109 (L): HA 4.194 4.194 3.977 0.217 RESID 109 (L): C 180.444 180.444 178.992 1.452 RESID 109 (L): CA 58.183 58.183 57.725 0.458 RESID 109 (L): CB 42.392 42.392 41.297 1.095 RESID 109 (L): H 7.924 7.924 7.502 0.422 RESID 110 (Y): N 120.798 120.798 121.036 -0.238 RESID 110 (Y): HA 4.193 4.193 4.315 -0.122 RESID 110 (Y): C 180.574 180.574 178.628 1.946 RESID 110 (Y): CA 61.602 61.602 61.440 0.162 RESID 110 (Y): CB 37.833 37.833 38.423 -0.591 RESID 110 (Y): H 8.761 8.761 7.709 1.052 RESID 111 (A): N 123.703 123.703 120.220 3.483 RESID 111 (A): HA 4.362 4.362 4.115 0.247 RESID 111 (A): C 180.314 180.314 179.393 0.921 RESID 111 (A): CA 55.660 55.660 55.175 0.485 RESID 111 (A): CB 18.461 18.461 18.198 0.263 RESID 111 (A): H 8.668 8.668 9.018 -0.350 RESID 112 (S): N 112.404 112.404 113.904 -1.500 RESID 112 (S): HA 4.360 4.360 4.406 -0.046 RESID 112 (S): C 176.949 176.949 176.587 0.362 RESID 112 (S): CA 60.869 60.869 61.571 -0.702 RESID 112 (S): CB 63.474 63.474 63.223 0.251 RESID 112 (S): H 8.532 8.532 7.947 0.585 RESID 113 (S): N 115.828 115.828 118.059 -2.231 RESID 113 (S): HA 4.552 4.552 4.331 0.221 RESID 113 (S): C 173.390 173.390 175.575 -2.185 RESID 113 (S): CA 60.218 60.218 60.135 0.083 RESID 113 (S): CB 63.393 63.393 62.477 0.916 RESID 113 (S): H 7.607 7.607 7.930 -0.323 RESID 114 (V): N 119.484 119.484 122.250 -2.766 RESID 114 (V): HA 3.357 3.357 3.512 -0.155 RESID 114 (V): C 176.016 176.016 177.281 -1.265 RESID 114 (V): CA 64.614 64.614 67.050 -2.436 RESID 114 (V): CB 31.891 31.891 31.315 0.576 RESID 114 (V): H 6.999 6.999 7.409 -0.410 RESID 115 (R): N 121.686 121.686 119.166 2.520 RESID 115 (R): HA 3.700 3.700 3.829 -0.129 RESID 115 (R): C 178.360 178.360 177.936 0.424 RESID 115 (R): CA 59.892 59.892 59.102 0.790 RESID 115 (R): CB 29.205 29.205 29.370 -0.166 RESID 115 (R): H 7.740 7.740 8.257 -0.517 RESID 116 (A): N 121.346 121.346 121.284 0.062 RESID 116 (A): HA 4.039 4.039 3.955 0.084 RESID 116 (A): C 180.335 180.335 179.435 0.900 RESID 116 (A): CA 54.764 54.764 54.947 -0.183 RESID 116 (A): CB 17.891 17.891 18.369 -0.478 RESID 116 (A): H 7.737 7.737 7.623 0.114 RESID 117 (L): N 119.203 119.203 115.810 3.393 RESID 117 (L): HA 3.655 3.655 3.868 -0.213 RESID 117 (L): C 177.449 177.449 178.458 -1.009 RESID 117 (L): CA 57.857 57.857 57.237 0.620 RESID 117 (L): CB 41.578 41.578 40.639 0.939 RESID 117 (L): H 6.785 6.785 7.493 -0.708 RESID 118 (K): N 114.804 114.804 120.107 -5.303 RESID 118 (K): HA 4.362 4.362 3.599 0.763 RESID 118 (K): C 178.686 178.686 178.099 0.587 RESID 118 (K): CA 59.974 59.974 59.074 0.900 RESID 118 (K): CB 32.461 32.461 32.336 0.125 RESID 118 (K): H 8.132 8.132 8.135 -0.003 RESID 119 (A): N 119.833 119.833 120.542 -0.709 RESID 119 (A): HA 4.157 4.157 4.380 -0.223 RESID 119 (A): C 180.183 180.183 180.596 -0.413 RESID 119 (A): CA 54.439 54.439 54.689 -0.250 RESID 119 (A): CB 18.379 18.379 18.522 -0.143 RESID 119 (A): H 8.068 8.068 7.863 0.205 RESID 120 (S): N 112.312 112.312 114.331 -2.019 RESID 120 (S): HA 4.073 4.073 4.273 -0.200 RESID 120 (S): C 175.799 175.799 175.415 0.384 RESID 120 (S): CA 61.602 61.602 60.824 0.778 RESID 120 (S): CB 63.555 63.555 63.155 0.400 RESID 120 (S): H 7.713 7.713 7.696 0.017 RESID 121 (L): N 116.812 116.812 119.333 -2.521 RESID 121 (L): HA 4.085 4.085 4.207 -0.122 RESID 121 (L): C 176.125 176.125 176.405 -0.280 RESID 121 (L): CA 55.904 55.904 53.760 2.144 RESID 121 (L): CB 41.252 41.252 41.524 -0.272 RESID 121 (L): H 7.272 7.272 7.231 0.041 RESID 122 (G): N 108.734 108.734 105.974 2.760 RESID 122 (G): C 176.754 176.754 174.990 1.764 RESID 122 (G): CA 47.276 47.276 45.339 1.937 RESID 122 (G): H 7.377 7.377 7.294 0.083 RESID 123 (L): N 116.950 116.950 118.861 -1.911 RESID 123 (L): HA 4.145 4.145 4.471 -0.326 RESID 123 (L): C 178.187 178.187 177.958 0.229 RESID 123 (L): CA 53.950 53.950 53.775 0.175 RESID 123 (L): CB 41.903 41.903 40.977 0.926 RESID 123 (L): H 8.201 8.201 7.691 0.510 RESID 124 (E): N 120.328 120.328 121.279 -0.951 RESID 124 (E): HA 3.704 3.704 3.923 -0.219 RESID 124 (E): C 176.970 176.970 177.716 -0.746 RESID 124 (E): CA 60.462 60.462 59.777 0.685 RESID 124 (E): CB 29.205 29.205 29.022 0.183 RESID 124 (E): H 9.213 9.213 8.704 0.509 RESID 125 (S): N 110.938 110.938 111.985 -1.047 RESID 125 (S): HA 4.456 4.456 4.506 -0.050 RESID 125 (S): C 174.475 174.475 174.018 0.457 RESID 125 (S): CA 58.590 58.590 57.839 0.751 RESID 125 (S): CB 63.555 63.555 63.113 0.442 RESID 125 (S): H 8.308 8.308 8.230 0.078 RESID 126 (L): N 121.193 121.193 121.785 -0.592 RESID 126 (L): HA 4.469 4.469 4.137 0.332 RESID 126 (L): C 177.774 177.774 175.979 1.795 RESID 126 (L): CA 54.927 54.927 54.335 0.592 RESID 126 (L): CB 42.066 42.066 43.094 -1.028 RESID 126 (L): H 7.178 7.178 7.270 -0.092 RESID 127 (F): N 125.109 125.109 119.041 6.068 RESID 127 (F): HA 4.348 4.348 4.708 -0.360 RESID 127 (F): C 173.542 173.542 174.579 -1.037 RESID 127 (F): CA 59.816 59.816 57.294 2.522 RESID 127 (F): CB 39.950 39.950 39.581 0.369 RESID 127 (F): H 9.050 9.050 8.596 0.454 RESID 128 (Q): N 125.953 125.953 124.832 1.121 RESID 128 (Q): HA 5.510 5.510 5.575 -0.065 RESID 128 (Q): C 174.736 174.736 174.783 -0.047 RESID 128 (Q): CA 53.532 53.532 54.676 -1.145 RESID 128 (Q): CB 31.973 31.973 31.672 0.301 RESID 128 (Q): H 7.618 7.618 8.818 -1.200 RESID 129 (V): N 123.703 123.703 126.873 -3.170 RESID 129 (V): HA 4.075 4.075 4.556 -0.481 RESID 129 (V): C 174.736 174.736 174.175 0.561 RESID 129 (V): CA 61.439 61.439 60.763 0.676 RESID 129 (V): CB 34.984 34.984 35.371 -0.387 RESID 129 (V): H 8.948 8.948 9.473 -0.525 RESID 130 (Q): N 129.187 129.187 123.671 5.516 RESID 130 (Q): HA 4.731 4.731 5.114 -0.383 RESID 130 (Q): C 173.780 173.780 174.360 -0.580 RESID 130 (Q): CA 55.009 55.009 54.183 0.826 RESID 130 (Q): CB 28.391 28.391 30.726 -2.335 RESID 130 (Q): H 8.988 8.988 8.546 0.442 RESID 131 (A): N 127.359 127.359 127.861 -0.502 RESID 131 (A): HA 4.816 4.816 5.094 -0.278 RESID 131 (A): C 174.909 174.909 175.993 -1.084 RESID 131 (A): CA 50.765 50.765 49.948 0.817 RESID 131 (A): CB 23.751 23.751 22.658 1.093 RESID 131 (A): H 8.663 8.663 8.876 -0.213 RESID 132 (S): N 116.281 116.281 117.841 -1.560 RESID 132 (S): HA 4.085 4.085 4.333 -0.248 RESID 132 (S): C 172.087 172.087 173.722 -1.635 RESID 132 (S): CA 57.667 57.667 59.304 -1.637 RESID 132 (S): CB 65.916 65.916 65.053 0.863 RESID 132 (S): H 9.369 9.369 8.533 0.836 RESID 133 (E): N 119.487 119.487 120.587 -1.100 RESID 133 (E): HA 4.827 4.827 4.246 0.581 RESID 133 (E): C 177.666 177.666 177.726 -0.060 RESID 133 (E): CA 54.998 54.998 56.161 -1.163 RESID 133 (E): CB 33.112 33.112 30.736 2.376 RESID 133 (E): H 7.739 7.739 7.756 -0.017 RESID 134 (M): N 122.237 122.237 124.203 -1.966 RESID 134 (M): HA 4.529 4.529 4.499 0.030 RESID 134 (M): C 180.856 180.856 176.863 3.993 RESID 134 (M): CA 56.593 56.593 58.653 -2.060 RESID 134 (M): CB 29.042 29.042 32.505 -3.463 RESID 134 (M): H 9.143 9.143 8.905 0.238 RESID 135 (S): N 116.214 116.214 112.316 3.898 RESID 135 (S): HA 4.205 4.205 4.410 -0.205 RESID 135 (S): C 176.993 176.993 175.823 1.170 RESID 135 (S): CA 61.216 61.216 60.797 0.418 RESID 135 (S): CB 62.253 62.253 62.904 -0.651 RESID 135 (S): H 8.659 8.659 8.115 0.544 RESID 136 (D): N 122.296 122.296 122.865 -0.569 RESID 136 (D): HA 4.553 4.553 4.494 0.059 RESID 136 (D): C 175.647 175.647 177.271 -1.624 RESID 136 (D): CA 56.881 56.881 56.577 0.304 RESID 136 (D): CB 41.659 41.659 41.106 0.553 RESID 136 (D): H 7.861 7.861 7.850 0.011 RESID 137 (L): N 113.859 113.859 112.960 0.899 RESID 137 (L): HA 4.517 4.517 4.609 -0.092 RESID 137 (L): C 176.038 176.038 176.441 -0.403 RESID 137 (L): CA 53.218 53.218 53.515 -0.297 RESID 137 (L): CB 41.822 41.822 40.018 1.804 RESID 137 (L): H 7.617 7.617 7.477 0.140 RESID 138 (D): N 119.906 119.906 121.740 -1.834 RESID 138 (D): HA 4.325 4.325 4.521 -0.196 RESID 138 (D): C 175.842 175.842 177.571 -1.729 RESID 138 (D): CA 55.985 55.985 54.774 1.211 RESID 138 (D): CB 43.287 43.287 43.198 0.089 RESID 138 (D): H 7.119 7.119 7.445 -0.326 RESID 139 (E): N 128.062 128.062 125.827 2.235 RESID 139 (E): HA 3.309 3.309 3.936 -0.627 RESID 139 (E): C 177.275 177.275 177.841 -0.566 RESID 139 (E): CA 60.299 60.299 58.984 1.315 RESID 139 (E): CB 30.508 30.508 29.205 1.303 RESID 139 (E): H 8.943 8.943 8.915 0.028 RESID 140 (K): N 115.993 115.993 118.893 -2.900 RESID 140 (K): HA 3.894 3.894 4.085 -0.191 RESID 140 (K): C 179.771 179.771 178.164 1.607 RESID 140 (K): CA 59.555 59.555 58.391 1.164 RESID 140 (K): CB 31.973 31.973 32.108 -0.135 RESID 140 (K): H 8.243 8.243 8.194 0.049 RESID 141 (S): N 116.877 116.877 113.547 3.330 RESID 141 (S): HA 4.184 4.184 4.560 -0.376 RESID 141 (S): C 175.973 175.973 175.888 0.085 RESID 141 (S): CA 61.737 61.737 60.154 1.583 RESID 141 (S): CB 62.986 62.986 64.905 -1.919 RESID 141 (S): H 7.856 7.856 8.175 -0.319 RESID 142 (V): N 121.874 121.874 122.221 -0.347 RESID 142 (V): HA 3.776 3.776 3.610 0.166 RESID 142 (V): C 178.165 178.165 177.355 0.810 RESID 142 (V): CA 66.730 66.730 67.782 -1.052 RESID 142 (V): CB 32.380 32.380 31.522 0.858 RESID 142 (V): H 8.476 8.476 7.609 0.867 RESID 143 (K): N 116.141 116.141 119.247 -3.106 RESID 143 (K): HA 3.619 3.619 3.990 -0.371 RESID 143 (K): C 178.512 178.512 179.070 -0.558 RESID 143 (K): CA 61.276 61.276 59.154 2.122 RESID 143 (K): CB 32.136 32.136 31.906 0.230 RESID 143 (K): H 8.157 8.157 7.553 0.604 RESID 144 (S): N 113.862 113.862 115.179 -1.317 RESID 144 (S): HA 4.158 4.158 4.217 -0.059 RESID 144 (S): C 177.340 177.340 176.612 0.728 RESID 144 (S): CA 61.769 61.769 62.161 -0.392 RESID 144 (S): CB 62.986 62.986 62.933 0.053 RESID 144 (S): H 7.754 7.754 7.747 0.007 RESID 145 (D): N 123.316 123.316 122.423 0.893 RESID 145 (D): HA 4.408 4.408 4.458 -0.050 RESID 145 (D): C 178.708 178.708 178.390 0.318 RESID 145 (D): CA 57.369 57.369 57.111 0.258 RESID 145 (D): CB 40.194 40.194 41.109 -0.915 RESID 145 (D): H 8.172 8.172 8.224 -0.052 RESID 146 (L): N 121.453 121.453 117.408 4.045 RESID 146 (L): HA 3.058 3.058 4.071 -1.013 RESID 146 (L): C 178.447 178.447 178.184 0.263 RESID 146 (L): CA 57.369 57.369 57.307 0.062 RESID 146 (L): CB 42.636 42.636 41.374 1.262 RESID 146 (L): H 8.186 8.186 8.265 -0.079 RESID 147 (M): N 115.468 115.468 118.397 -2.929 RESID 147 (M): HA 4.314 4.314 4.080 0.234 RESID 147 (M): C 177.839 177.839 178.767 -0.928 RESID 147 (M): CA 56.311 56.311 58.018 -1.707 RESID 147 (M): CB 31.891 31.891 31.518 0.373 RESID 147 (M): H 7.622 7.622 7.488 0.134 RESID 148 (S): N 115.203 115.203 115.111 0.092 RESID 148 (S): HA 4.338 4.338 4.194 0.144 RESID 148 (S): C 174.953 174.953 176.276 -1.323 RESID 148 (S): CA 60.137 60.137 61.624 -1.487 RESID 148 (S): CB 63.637 63.637 63.004 0.633 RESID 148 (S): H 7.836 7.836 7.768 0.068 RESID 149 (N): N 119.635 119.635 117.394 2.241 RESID 149 (N): HA 4.683 4.683 4.838 -0.155 RESID 149 (N): C 174.953 174.953 175.163 -0.210 RESID 149 (N): CA 54.439 54.439 53.472 0.966 RESID 149 (N): CB 39.706 39.706 38.464 1.242 RESID 149 (N): H 8.040 8.040 7.662 0.378 RESID 150 (Q): N 118.805 118.805 118.948 -0.143 RESID 150 (Q): HA 4.313 4.313 3.895 0.418 RESID 150 (Q): C 175.365 175.365 176.458 -1.093 RESID 150 (Q): CA 55.823 55.823 58.380 -2.557 RESID 150 (Q): CB 29.287 29.287 29.286 0.001 RESID 150 (Q): H 8.041 8.041 7.278 0.763 RESID 151 (R): N 122.082 122.082 115.228 6.854 RESID 151 (R): HA 4.362 4.362 4.582 -0.220 RESID 151 (R): C 175.213 175.213 175.205 0.008 RESID 151 (R): CA 56.332 56.332 55.494 0.838 RESID 151 (R): CB 30.426 30.426 29.445 0.982 RESID 151 (R): H 8.221 8.221 8.165 0.056 N HA C CA CB H RESID 3 (S): 1.733 -0.203 0.269 0.767 -1.455 0.285 RESID 4 (G): 2.202 ----- 0.225 -0.126 ----- -0.184 RESID 5 (V): -1.374 -0.232 -0.407 0.173 0.133 0.189 RESID 6 (K): -2.683 -0.027 -0.321 0.145 1.603 -1.060 RESID 7 (V): 2.898 -0.302 0.927 1.032 0.264 0.391 RESID 8 (D): 1.976 -0.255 0.825 3.815 1.668 0.420 RESID 9 (P): ----- 0.094 -0.511 1.077 0.082 ----- RESID 10 (S): -1.635 0.007 1.067 -0.824 -0.311 -0.242 RESID 11 (C): 2.493 -0.337 -0.042 2.831 -0.098 0.439 RESID 12 (K): -2.623 -0.121 -0.857 0.384 0.543 -0.012 RESID 13 (N): -0.893 -0.034 0.166 0.070 -0.079 -1.161 RESID 14 (A): -2.092 0.033 -0.012 1.123 -0.162 0.658 RESID 15 (Y): -1.877 -0.172 -0.223 1.382 0.673 0.035 RESID 16 (D): 1.358 0.110 0.482 -0.059 -0.038 0.015 RESID 17 (L): 1.054 -0.151 -0.127 0.198 0.200 -0.042 RESID 18 (L): 5.282 -0.236 -2.168 2.803 2.571 0.368 RESID 19 (H): -2.269 -0.151 -1.575 -0.630 0.142 0.535 RESID 20 (N): -3.209 -0.150 -0.571 -1.048 -0.885 0.067 RESID 21 (K): -5.844 0.247 -1.442 -1.948 0.590 -1.034 RESID 22 (H): 0.497 0.303 -0.221 -0.848 -1.484 -1.182 RESID 23 (Q): -2.118 0.029 -0.843 -2.396 1.074 0.168 RESID 24 (H): -2.696 -0.570 0.402 -2.257 0.936 -0.747 RESID 25 (S): 0.621 -0.035 0.095 0.946 -0.595 -1.190 RESID 26 (Y): -4.213 -0.222 0.266 1.074 -0.009 -0.846 RESID 27 (I): -1.464 -0.597 0.659 2.057 1.944 0.088 RESID 28 (I): -1.284 0.040 -0.102 0.869 0.333 0.094 RESID 29 (F): 0.480 0.317 -0.360 -0.808 -0.412 0.358 RESID 30 (K): -3.964 0.028 -1.108 -0.504 0.524 -0.084 RESID 31 (I): -3.056 0.123 0.140 0.480 -1.103 -0.784 RESID 32 (D): 1.418 -0.589 ----- 0.255 -6.382 0.259 RESID 33 (K): ----- 0.357 -1.744 -1.209 -2.230 ----- RESID 34 (N): -2.175 0.181 -0.926 -1.010 1.296 -0.246 RESID 35 (D): 0.988 ----- -0.048 0.285 2.126 -0.010 RESID 36 (T): ----- 0.566 2.554 -0.807 5.157 ----- RESID 37 (A): -1.979 0.079 -0.525 1.590 -0.235 -0.712 RESID 38 (I): -1.729 0.221 -0.595 -0.628 1.208 -0.071 RESID 39 (V): -7.956 0.156 0.793 0.000 -1.195 0.334 RESID 40 (V): -2.429 -0.403 -0.222 0.428 0.879 -0.125 RESID 41 (E): 3.235 0.023 -0.434 -0.455 2.028 0.410 RESID 42 (K): -3.027 0.171 -0.343 -1.158 1.077 -0.006 RESID 43 (V): -3.979 -0.426 -0.387 0.028 0.521 0.021 RESID 44 (G): -0.335 ----- 1.094 0.187 ----- -0.699 RESID 45 (E): 0.131 -0.055 -2.582 1.477 0.405 0.480 RESID 48 (A): 0.705 -0.296 0.954 1.691 -1.450 0.212 RESID 49 (P): ----- 0.077 0.438 0.164 -0.406 ----- RESID 50 (Y): 6.303 -0.028 0.384 2.165 1.329 0.474 RESID 51 (A): -4.526 0.315 0.543 0.139 1.327 0.984 RESID 52 (E): -1.706 -0.011 -0.286 0.483 0.053 0.024 RESID 53 (F): -0.475 -0.810 -1.396 -0.930 -1.678 -0.634 RESID 54 (V): -1.028 -0.871 -1.102 0.576 0.753 -0.806 RESID 55 (E): -1.130 -0.128 -0.444 -0.735 0.323 -0.325 RESID 56 (E): 0.203 -0.170 0.248 0.062 -0.717 -0.014 RESID 57 (M): -0.554 -0.373 -0.043 -0.858 -2.452 0.504 RESID 58 (K): -1.594 -0.163 -0.121 0.431 0.705 -0.046 RESID 59 (K): -1.937 -0.229 -0.059 0.203 1.078 -0.689 RESID 60 (L): -1.582 -0.110 0.749 -0.110 0.766 0.155 RESID 61 (V): -11.622 0.794 0.458 -3.898 0.260 -0.813 RESID 62 (E): 5.360 0.027 -0.688 0.739 0.008 -0.184 RESID 63 (D): 0.080 -0.023 0.190 -0.173 -1.332 0.909 RESID 64 (G): -0.017 ----- -1.870 1.021 ----- -0.161 RESID 65 (K): -6.967 -0.227 1.202 0.962 2.223 0.263 RESID 66 (E): -0.372 -0.292 -0.891 0.974 -0.080 0.084 RESID 67 (C): -5.036 -0.516 2.527 -2.215 -0.239 -0.850 RESID 68 (R): -7.881 -0.363 1.475 0.727 -2.084 -0.650 RESID 69 (Y): -7.110 0.953 0.070 -3.690 1.856 -0.555 RESID 70 (A): -2.568 0.554 -0.528 1.677 1.178 1.259 RESID 71 (A): -4.278 0.181 0.551 0.307 -1.431 0.147 RESID 72 (V): -1.707 -0.460 -0.323 1.262 -0.312 -0.412 RESID 73 (D): -1.155 -0.167 1.265 -0.041 -0.200 -0.103 RESID 74 (V): 2.162 -0.289 0.069 2.785 -2.007 0.572 RESID 75 (E): -1.699 -0.442 0.802 1.694 0.663 0.032 RESID 76 (V): -1.361 0.082 -0.571 -0.234 1.054 0.162 RESID 77 (T): -1.477 0.250 0.029 0.604 1.462 -0.062 RESID 78 (V): -1.834 -0.283 1.140 0.826 -0.556 0.036 RESID 79 (Q): 2.692 -0.194 0.994 0.537 -0.398 0.084 RESID 80 (R): 0.903 -0.408 0.792 2.600 -0.395 -0.074 RESID 81 (Q): 1.823 0.052 0.392 -0.961 0.457 0.006 RESID 82 (G): 3.052 ----- 0.448 1.147 ----- 0.088 RESID 83 (A): -1.510 -0.339 1.101 0.181 -0.656 0.502 RESID 84 (E): -2.427 0.101 0.682 -0.378 0.738 -0.334 RESID 85 (G): -1.527 ----- -0.240 -0.326 ----- 0.005 RESID 86 (T): -1.611 0.126 0.616 0.653 1.399 0.516 RESID 87 (S): -3.846 0.205 -0.481 0.130 1.905 -0.434 RESID 88 (T): -8.253 -0.092 -0.125 0.031 0.954 0.230 RESID 89 (L): -2.511 -0.085 -0.681 0.612 -0.048 0.756 RESID 90 (N): 1.329 0.259 0.169 2.015 0.268 -0.206 RESID 91 (K): 1.089 -0.158 -1.458 0.524 0.565 0.212 RESID 92 (V): -3.485 0.662 0.426 -0.562 -0.241 -0.404 RESID 93 (I): -9.260 0.415 0.456 -0.149 0.292 0.168 RESID 94 (F): -7.133 0.267 -0.474 0.173 0.732 -0.455 RESID 95 (V): -1.615 -0.319 -0.733 -0.009 3.062 0.203 RESID 96 (Q): -1.383 0.244 -1.786 0.569 2.093 -0.239 RESID 97 (Y): -0.629 -0.020 0.523 -0.629 1.840 0.469 RESID 98 (C): 2.208 -0.095 ----- 0.316 0.878 -0.805 RESID 99 (P): ----- 0.508 0.278 -0.071 -0.072 ----- RESID 100 (D): 0.025 -0.147 -0.041 0.627 0.020 -0.033 RESID 101 (N): -3.716 0.151 0.824 0.077 -0.511 0.154 RESID 102 (A): -1.779 0.180 ----- 1.098 -0.988 -0.059 RESID 103 (P): ----- 0.092 0.867 0.241 0.386 ----- RESID 104 (V): -0.372 -0.077 -0.957 0.416 0.270 0.173 RESID 105 (R): -0.909 -0.021 0.606 0.656 -0.038 0.251 RESID 106 (R): -0.051 -0.053 -0.661 -0.096 -0.471 -0.592 RESID 107 (R): 0.440 -0.236 1.135 1.760 0.490 -0.336 RESID 108 (M): -4.181 -0.011 1.294 1.015 0.302 0.093 RESID 109 (L): 4.851 0.217 1.452 0.458 1.095 0.422 RESID 110 (Y): -0.238 -0.122 1.946 0.162 -0.591 1.052 RESID 111 (A): 3.483 0.247 0.921 0.485 0.263 -0.350 RESID 112 (S): -1.500 -0.046 0.362 -0.702 0.251 0.585 RESID 113 (S): -2.231 0.221 -2.185 0.083 0.916 -0.323 RESID 114 (V): -2.766 -0.155 -1.265 -2.436 0.576 -0.410 RESID 115 (R): 2.520 -0.129 0.424 0.790 -0.166 -0.517 RESID 116 (A): 0.062 0.084 0.900 -0.183 -0.478 0.114 RESID 117 (L): 3.393 -0.213 -1.009 0.620 0.939 -0.708 RESID 118 (K): -5.303 0.763 0.587 0.900 0.125 -0.003 RESID 119 (A): -0.709 -0.223 -0.413 -0.250 -0.143 0.205 RESID 120 (S): -2.019 -0.200 0.384 0.778 0.400 0.017 RESID 121 (L): -2.521 -0.122 -0.280 2.144 -0.272 0.041 RESID 122 (G): 2.760 ----- 1.764 1.937 ----- 0.083 RESID 123 (L): -1.911 -0.326 0.229 0.175 0.926 0.510 RESID 124 (E): -0.951 -0.219 -0.746 0.685 0.183 0.509 RESID 125 (S): -1.047 -0.050 0.457 0.751 0.442 0.078 RESID 126 (L): -0.592 0.332 1.795 0.592 -1.028 -0.092 RESID 127 (F): 6.068 -0.360 -1.037 2.522 0.369 0.454 RESID 128 (Q): 1.121 -0.065 -0.047 -1.145 0.301 -1.200 RESID 129 (V): -3.170 -0.481 0.561 0.676 -0.387 -0.525 RESID 130 (Q): 5.516 -0.383 -0.580 0.826 -2.335 0.442 RESID 131 (A): -0.502 -0.278 -1.084 0.817 1.093 -0.213 RESID 132 (S): -1.560 -0.248 -1.635 -1.637 0.863 0.836 RESID 133 (E): -1.100 0.581 -0.060 -1.163 2.376 -0.017 RESID 134 (M): -1.966 0.030 3.993 -2.060 -3.463 0.238 RESID 135 (S): 3.898 -0.205 1.170 0.418 -0.651 0.544 RESID 136 (D): -0.569 0.059 -1.624 0.304 0.553 0.011 RESID 137 (L): 0.899 -0.092 -0.403 -0.297 1.804 0.140 RESID 138 (D): -1.834 -0.196 -1.729 1.211 0.089 -0.326 RESID 139 (E): 2.235 -0.627 -0.566 1.315 1.303 0.028 RESID 140 (K): -2.900 -0.191 1.607 1.164 -0.135 0.049 RESID 141 (S): 3.330 -0.376 0.085 1.583 -1.919 -0.319 RESID 142 (V): -0.347 0.166 0.810 -1.052 0.858 0.867 RESID 143 (K): -3.106 -0.371 -0.558 2.122 0.230 0.604 RESID 144 (S): -1.317 -0.059 0.728 -0.392 0.053 0.007 RESID 145 (D): 0.893 -0.050 0.318 0.258 -0.915 -0.052 RESID 146 (L): 4.045 -1.013 0.263 0.062 1.262 -0.079 RESID 147 (M): -2.929 0.234 -0.928 -1.707 0.373 0.134 RESID 148 (S): 0.092 0.144 -1.323 -1.487 0.633 0.068 RESID 149 (N): 2.241 -0.155 -0.210 0.966 1.242 0.378 RESID 150 (Q): -0.143 0.418 -1.093 -2.557 0.001 0.763 RESID 151 (R): 6.854 -0.220 0.008 0.838 0.982 0.056 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 142 Average Difference: 0.891 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 153 Average Difference: 0.034 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 145 Average Difference: -0.027 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 148 Average Difference: -0.243 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 142 Average Difference: -0.222 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 142 Average Difference: 0.008 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 118.642 7.513 RESID 2 (A): HA 4.342 4.342 4.844 -0.502 RESID 2 (A): C 177.458 177.458 175.625 1.833 RESID 2 (A): CA 52.816 52.816 52.143 0.673 RESID 2 (A): CB 19.437 19.437 21.083 -1.646 RESID 2 (A): H 8.404 8.404 7.609 0.795 RESID 3 (S): N 115.406 115.406 118.006 -2.600 RESID 3 (S): HA 4.409 4.409 4.530 -0.121 RESID 3 (S): C 174.739 174.739 173.832 0.907 RESID 3 (S): CA 58.346 58.346 58.741 -0.395 RESID 3 (S): CB 64.207 64.207 63.677 0.530 RESID 3 (S): H 8.283 8.283 9.206 -0.923 RESID 4 (G): N 110.853 110.853 111.245 -0.392 RESID 4 (G): C 173.502 173.502 173.555 -0.053 RESID 4 (G): CA 45.078 45.078 44.856 0.222 RESID 4 (G): H 8.358 8.358 8.244 0.114 RESID 5 (V): N 119.781 119.781 120.915 -1.134 RESID 5 (V): HA 3.883 3.883 3.959 -0.076 RESID 5 (V): C 175.390 175.390 176.071 -0.681 RESID 5 (V): CA 62.518 62.518 62.767 -0.249 RESID 5 (V): CB 32.705 32.705 32.163 0.542 RESID 5 (V): H 7.836 7.836 8.041 -0.205 RESID 6 (K): N 124.873 124.873 128.697 -3.824 RESID 6 (K): HA 4.469 4.469 4.425 0.044 RESID 6 (K): C 175.278 175.278 176.082 -0.804 RESID 6 (K): CA 54.927 54.927 55.260 -0.333 RESID 6 (K): CB 34.577 34.577 33.690 0.887 RESID 6 (K): H 7.988 7.988 8.334 -0.346 RESID 7 (V): N 122.213 122.213 117.060 5.153 RESID 7 (V): HA 3.883 3.883 4.366 -0.483 RESID 7 (V): C 175.756 175.756 174.638 1.118 RESID 7 (V): CA 62.334 62.334 59.801 2.533 RESID 7 (V): CB 32.054 32.054 33.297 -1.243 RESID 7 (V): H 8.757 8.757 8.153 0.604 RESID 8 (D): N 131.718 131.718 125.275 6.443 RESID 8 (D): HA 4.673 4.673 4.982 -0.309 RESID 8 (D): C 176.237 176.237 175.927 0.310 RESID 8 (D): CA 54.439 54.439 50.971 3.468 RESID 8 (D): CB 44.590 44.590 42.727 1.863 RESID 8 (D): H 8.820 8.820 8.235 0.585 RESID 9 (P): HA 4.384 4.384 4.406 -0.022 RESID 9 (P): C 177.535 177.535 177.912 -0.377 RESID 9 (P): CA 65.509 65.509 64.650 0.859 RESID 9 (P): CB 32.054 32.054 31.945 0.109 RESID 10 (S): N 113.842 113.842 116.638 -2.796 RESID 10 (S): HA 4.265 4.265 4.271 -0.006 RESID 10 (S): C 177.666 177.666 176.402 1.264 RESID 10 (S): CA 61.541 61.541 62.037 -0.496 RESID 10 (S): CB 62.660 62.660 62.845 -0.185 RESID 10 (S): H 8.811 8.811 8.281 0.530 RESID 11 (C): N 121.231 121.231 120.464 0.767 RESID 11 (C): HA 4.146 4.146 4.125 0.021 RESID 11 (C): C 176.211 176.211 176.328 -0.117 RESID 11 (C): CA 62.986 62.986 63.316 -0.330 RESID 11 (C): CB 27.496 27.496 27.171 0.325 RESID 11 (C): H 8.459 8.459 9.121 -0.662 RESID 12 (K): N 119.862 119.862 120.644 -0.782 RESID 12 (K): HA 3.946 3.946 4.047 -0.101 RESID 12 (K): C 177.687 177.687 178.221 -0.534 RESID 12 (K): CA 59.241 59.241 58.659 0.582 RESID 12 (K): CB 32.461 32.461 31.679 0.782 RESID 12 (K): H 7.615 7.615 7.647 -0.032 RESID 13 (N): N 116.871 116.871 118.075 -1.204 RESID 13 (N): HA 4.468 4.468 4.427 0.041 RESID 13 (N): C 177.297 177.297 177.301 -0.004 RESID 13 (N): CA 56.637 56.637 56.281 0.356 RESID 13 (N): CB 38.485 38.485 38.603 -0.118 RESID 13 (N): H 7.489 7.489 8.268 -0.779 RESID 14 (A): N 119.990 119.990 122.029 -2.039 RESID 14 (A): HA 4.241 4.241 4.197 0.044 RESID 14 (A): C 179.077 179.077 178.760 0.317 RESID 14 (A): CA 55.578 55.578 54.306 1.272 RESID 14 (A): CB 18.461 18.461 18.626 -0.165 RESID 14 (A): H 8.054 8.054 7.707 0.347 RESID 15 (Y): N 118.280 118.280 120.188 -1.908 RESID 15 (Y): HA 4.051 4.051 4.017 0.034 RESID 15 (Y): C 177.123 177.123 177.322 -0.199 RESID 15 (Y): CA 62.741 62.741 61.734 1.007 RESID 15 (Y): CB 39.461 39.461 38.466 0.995 RESID 15 (Y): H 8.380 8.380 8.347 0.033 RESID 16 (D): N 121.008 121.008 118.856 2.152 RESID 16 (D): HA 4.302 4.302 4.185 0.117 RESID 16 (D): C 179.185 179.185 178.605 0.580 RESID 16 (D): CA 58.102 58.102 57.749 0.353 RESID 16 (D): CB 40.357 40.357 40.259 0.098 RESID 16 (D): H 8.722 8.722 8.227 0.495 RESID 17 (L): N 119.368 119.368 118.561 0.807 RESID 17 (L): HA 3.867 3.867 4.076 -0.209 RESID 17 (L): C 178.708 178.708 179.092 -0.384 RESID 17 (L): CA 58.102 58.102 57.646 0.456 RESID 17 (L): CB 42.066 42.066 41.997 0.069 RESID 17 (L): H 7.477 7.477 7.324 0.153 RESID 18 (L): N 121.503 121.503 116.484 5.019 RESID 18 (L): HA 4.098 4.098 4.223 -0.125 RESID 18 (L): C 176.580 176.580 178.449 -1.869 RESID 18 (L): CA 59.902 59.902 57.340 2.562 RESID 18 (L): CB 43.625 43.625 40.843 2.782 RESID 18 (L): H 7.762 7.762 7.652 0.110 RESID 19 (H): N 116.605 116.605 119.043 -2.438 RESID 19 (H): HA 3.741 3.741 3.707 0.034 RESID 19 (H): C 174.627 174.627 176.359 -1.732 RESID 19 (H): CA 58.904 58.904 60.102 -1.198 RESID 19 (H): CB 30.019 30.019 29.945 0.074 RESID 19 (H): H 8.983 8.983 8.305 0.678 RESID 20 (N): N 112.497 112.497 116.552 -4.055 RESID 20 (N): HA 4.565 4.565 4.717 -0.152 RESID 20 (N): C 176.624 176.624 177.163 -0.539 RESID 20 (N): CA 54.195 54.195 55.378 -1.183 RESID 20 (N): CB 38.580 38.580 38.638 -0.058 RESID 20 (N): H 8.308 8.308 8.357 -0.049 RESID 21 (K): N 113.544 113.544 117.478 -3.934 RESID 21 (K): HA 4.408 4.408 4.357 0.051 RESID 21 (K): C 175.669 175.669 176.358 -0.689 RESID 21 (K): CA 55.291 55.291 56.407 -1.116 RESID 21 (K): CB 33.275 33.275 32.969 0.306 RESID 21 (K): H 6.621 6.621 7.723 -1.102 RESID 22 (H): N 115.701 115.701 114.275 1.426 RESID 22 (H): HA 4.719 4.719 4.353 0.366 RESID 22 (H): C 174.670 174.670 175.399 -0.729 RESID 22 (H): CA 56.332 56.332 56.920 -0.588 RESID 22 (H): CB 25.721 25.721 26.814 -1.093 RESID 22 (H): H 6.838 6.838 7.830 -0.992 RESID 23 (Q): N 114.330 114.330 117.337 -3.007 RESID 23 (Q): HA 4.015 4.015 3.999 0.016 RESID 23 (Q): C 174.041 174.041 173.991 0.050 RESID 23 (Q): CA 56.311 56.311 58.119 -1.808 RESID 23 (Q): CB 30.685 30.685 29.592 1.093 RESID 23 (Q): H 8.028 8.028 7.683 0.345 RESID 24 (H): N 111.043 111.043 114.780 -3.737 RESID 24 (H): HA 4.146 4.146 4.881 -0.735 RESID 24 (H): C 175.083 175.083 175.165 -0.082 RESID 24 (H): CA 53.305 53.305 54.769 -1.464 RESID 24 (H): CB 33.845 33.845 31.358 2.487 RESID 24 (H): H 6.670 6.670 7.662 -0.992 RESID 25 (S): N 115.307 115.307 118.689 -3.382 RESID 25 (S): HA 4.600 4.600 4.422 0.178 RESID 25 (S): C 173.368 173.368 173.310 0.058 RESID 25 (S): CA 59.648 59.648 60.839 -1.191 RESID 25 (S): CB 64.532 64.532 64.798 -0.266 RESID 25 (S): H 7.591 7.591 8.221 -0.630 RESID 26 (Y): N 111.318 111.318 114.236 -2.918 RESID 26 (Y): HA 5.354 5.354 5.715 -0.361 RESID 26 (Y): C 173.411 173.411 173.039 0.372 RESID 26 (Y): CA 56.392 56.392 55.402 0.990 RESID 26 (Y): CB 41.008 41.008 41.318 -0.310 RESID 26 (Y): H 6.635 6.635 7.212 -0.577 RESID 27 (I): N 119.710 119.710 121.515 -1.805 RESID 27 (I): HA 4.529 4.529 4.848 -0.319 RESID 27 (I): C 174.323 174.323 173.619 0.704 RESID 27 (I): CA 60.706 60.706 59.406 1.300 RESID 27 (I): CB 44.020 44.020 42.353 1.667 RESID 27 (I): H 9.191 9.191 9.066 0.125 RESID 28 (I): N 125.249 125.249 127.192 -1.943 RESID 28 (I): HA 4.804 4.804 4.766 0.038 RESID 28 (I): C 174.757 174.757 174.752 0.005 RESID 28 (I): CA 60.951 60.951 60.413 0.539 RESID 28 (I): CB 40.113 40.113 39.950 0.163 RESID 28 (I): H 9.049 9.049 9.248 -0.199 RESID 29 (F): N 126.153 126.153 129.111 -2.958 RESID 29 (F): HA 5.725 5.725 5.044 0.681 RESID 29 (F): C 174.193 174.193 174.020 0.173 RESID 29 (F): CA 55.823 55.823 56.672 -0.849 RESID 29 (F): CB 42.880 42.880 42.099 0.781 RESID 29 (F): H 9.514 9.514 9.119 0.395 RESID 30 (K): N 116.531 116.531 127.963 -11.432 RESID 30 (K): HA 5.151 5.151 4.261 0.890 RESID 30 (K): C 173.411 173.411 173.635 -0.224 RESID 30 (K): CA 54.276 54.276 53.767 0.509 RESID 30 (K): CB 37.182 37.182 36.675 0.507 RESID 30 (K): H 8.950 8.950 8.259 0.691 RESID 31 (I): N 120.757 120.757 127.053 -6.296 RESID 31 (I): HA 4.684 4.684 4.196 0.488 RESID 31 (I): C 174.714 174.714 174.367 0.347 RESID 31 (I): CA 61.846 61.846 61.464 0.382 RESID 31 (I): CB 37.508 37.508 38.396 -0.888 RESID 31 (I): H 8.256 8.256 8.569 -0.313 RESID 32 (D): N 130.811 130.811 129.970 0.841 RESID 32 (D): HA 4.445 4.445 4.893 -0.448 RESID 32 (D): CA 53.663 53.663 53.004 0.659 RESID 32 (D): CB 37.489 37.489 43.918 -6.429 RESID 32 (D): H 9.441 9.441 8.473 0.968 RESID 33 (K): HA 4.314 4.314 4.017 0.297 RESID 33 (K): C 174.759 174.759 176.360 -1.601 RESID 33 (K): CA 56.230 56.230 56.917 -0.687 RESID 33 (K): CB 29.205 29.205 32.549 -3.344 RESID 34 (N): N 117.759 117.759 123.407 -5.648 RESID 34 (N): HA 4.684 4.684 4.516 0.168 RESID 34 (N): C 174.736 174.736 176.033 -1.297 RESID 34 (N): CA 54.151 54.151 55.248 -1.097 RESID 34 (N): CB 39.624 39.624 38.680 0.944 RESID 34 (N): H 8.573 8.573 8.858 -0.285 RESID 35 (D): N 115.713 115.713 117.239 -1.526 RESID 35 (D): C 175.586 175.586 175.051 0.535 RESID 35 (D): CA 54.043 54.043 53.882 0.161 RESID 35 (D): CB 42.091 42.091 40.618 1.473 RESID 35 (D): H 8.134 8.134 8.131 0.003 RESID 36 (T): HA 4.565 4.565 4.091 0.474 RESID 36 (T): C 175.517 175.517 172.705 2.812 RESID 36 (T): CA 62.579 62.579 63.520 -0.941 RESID 36 (T): CB 71.858 71.858 66.675 5.183 RESID 37 (A): N 124.761 124.761 126.356 -1.595 RESID 37 (A): HA 5.498 5.498 5.327 0.171 RESID 37 (A): C 175.300 175.300 175.509 -0.209 RESID 37 (A): CA 51.481 51.481 50.691 0.790 RESID 37 (A): CB 22.612 22.612 23.152 -0.540 RESID 37 (A): H 8.054 8.054 8.697 -0.643 RESID 38 (I): N 121.171 121.171 120.750 0.421 RESID 38 (I): HA 4.667 4.667 4.451 0.216 RESID 38 (I): C 174.301 174.301 175.253 -0.952 RESID 38 (I): CA 61.439 61.439 62.674 -1.235 RESID 38 (I): CB 39.217 39.217 38.494 0.723 RESID 38 (I): H 8.623 8.623 8.237 0.386 RESID 39 (V): N 118.121 118.121 126.288 -8.167 RESID 39 (V): HA 4.673 4.673 4.487 0.186 RESID 39 (V): C 174.974 174.974 174.055 0.919 RESID 39 (V): CA 59.078 59.078 60.057 -0.979 RESID 39 (V): CB 35.473 35.473 36.650 -1.177 RESID 39 (V): H 9.083 9.083 8.201 0.882 RESID 40 (V): N 121.315 121.315 124.747 -3.432 RESID 40 (V): HA 3.788 3.788 4.520 -0.732 RESID 40 (V): C 175.300 175.300 175.967 -0.667 RESID 40 (V): CA 63.800 63.800 62.420 1.380 RESID 40 (V): CB 32.624 32.624 31.331 1.293 RESID 40 (V): H 8.345 8.345 8.488 -0.143 RESID 41 (E): N 130.920 130.920 128.883 2.037 RESID 41 (E): HA 4.409 4.409 4.370 0.039 RESID 41 (E): C 175.647 175.647 176.248 -0.601 RESID 41 (E): CA 57.206 57.206 58.004 -0.798 RESID 41 (E): CB 33.517 33.517 31.449 2.068 RESID 41 (E): H 9.388 9.388 8.855 0.533 RESID 42 (K): N 115.836 115.836 117.019 -1.183 RESID 42 (K): HA 4.654 4.654 4.635 0.019 RESID 42 (K): C 173.715 173.715 174.021 -0.306 RESID 42 (K): CA 54.520 54.520 55.584 -1.064 RESID 42 (K): CB 36.857 36.857 37.160 -0.303 RESID 42 (K): H 7.523 7.523 7.716 -0.193 RESID 43 (V): N 118.472 118.472 121.079 -2.607 RESID 43 (V): HA 4.445 4.445 4.557 -0.112 RESID 43 (V): C 174.931 174.931 173.962 0.969 RESID 43 (V): CA 59.648 59.648 59.997 -0.349 RESID 43 (V): CB 34.170 34.170 35.051 -0.881 RESID 43 (V): H 8.315 8.315 8.345 -0.030 RESID 44 (G): N 112.479 112.479 114.155 -1.676 RESID 44 (G): C 174.149 174.149 172.822 1.327 RESID 44 (G): CA 43.384 43.384 42.913 0.471 RESID 44 (G): H 7.953 7.953 8.623 -0.670 RESID 45 (E): N 122.999 122.999 118.105 4.894 RESID 45 (E): HA 4.419 4.419 4.642 -0.223 RESID 45 (E): C 175.365 175.365 178.472 -3.107 RESID 45 (E): CA 56.392 56.392 54.688 1.704 RESID 45 (E): CB 30.670 30.670 31.688 -1.018 RESID 45 (E): H 8.949 8.949 8.533 0.416 RESID 48 (A): N 124.687 124.687 123.610 1.077 RESID 48 (A): HA 4.421 4.421 4.825 -0.404 RESID 48 (A): C 176.210 176.210 175.452 0.758 RESID 48 (A): CA 51.508 51.508 49.339 2.170 RESID 48 (A): CB 17.647 17.647 19.842 -2.195 RESID 48 (A): H 7.627 7.627 7.431 0.196 RESID 49 (P): HA 4.649 4.649 4.645 0.004 RESID 49 (P): C 177.535 177.535 177.493 0.042 RESID 49 (P): CA 62.497 62.497 62.057 0.440 RESID 49 (P): CB 32.136 32.136 32.863 -0.727 RESID 50 (Y): N 127.091 127.091 116.698 10.393 RESID 50 (Y): HA 4.061 4.061 4.347 -0.286 RESID 50 (Y): C 177.427 177.427 177.260 0.167 RESID 50 (Y): CA 62.660 62.660 60.984 1.675 RESID 50 (Y): CB 38.240 38.240 36.526 1.714 RESID 50 (Y): H 9.065 9.065 8.422 0.643 RESID 51 (A): N 117.547 117.547 122.839 -5.292 RESID 51 (A): HA 4.075 4.075 3.843 0.232 RESID 51 (A): C 179.836 179.836 179.515 0.321 RESID 51 (A): CA 55.009 55.009 54.890 0.119 RESID 51 (A): CB 19.030 19.030 17.452 1.578 RESID 51 (A): H 8.910 8.910 7.934 0.976 RESID 52 (E): N 117.688 117.688 119.076 -1.388 RESID 52 (E): HA 4.026 4.026 4.072 -0.046 RESID 52 (E): C 177.970 177.970 178.699 -0.729 RESID 52 (E): CA 59.241 59.241 59.268 -0.027 RESID 52 (E): CB 29.775 29.775 29.391 0.384 RESID 52 (E): H 7.708 7.708 8.372 -0.664 RESID 53 (F): N 120.303 120.303 120.470 -0.167 RESID 53 (F): HA 2.974 2.974 3.236 -0.262 RESID 53 (F): C 175.582 175.582 177.490 -1.908 RESID 53 (F): CA 59.892 59.892 60.318 -0.426 RESID 53 (F): CB 36.694 36.694 38.574 -1.880 RESID 53 (F): H 6.778 6.778 7.651 -0.873 RESID 54 (V): N 117.631 117.631 119.156 -1.525 RESID 54 (V): HA 2.351 2.351 3.084 -0.733 RESID 54 (V): C 177.101 177.101 177.992 -0.891 RESID 54 (V): CA 66.893 66.893 66.409 0.484 RESID 54 (V): CB 31.484 31.484 30.655 0.829 RESID 54 (V): H 7.104 7.104 8.398 -1.294 RESID 55 (E): N 118.253 118.253 119.338 -1.085 RESID 55 (E): HA 3.740 3.740 3.883 -0.143 RESID 55 (E): C 178.859 178.859 179.445 -0.586 RESID 55 (E): CA 58.916 58.916 59.578 -0.662 RESID 55 (E): CB 29.287 29.287 28.981 0.306 RESID 55 (E): H 7.592 7.592 8.391 -0.799 RESID 56 (E): N 118.908 118.908 117.905 1.003 RESID 56 (E): HA 3.847 3.847 4.062 -0.215 RESID 56 (E): C 179.272 179.272 178.593 0.679 RESID 56 (E): CA 58.834 58.834 58.340 0.494 RESID 56 (E): CB 28.635 28.635 29.432 -0.797 RESID 56 (E): H 8.002 8.002 7.706 0.296 RESID 57 (M): N 117.937 117.937 118.118 -0.181 RESID 57 (M): HA 3.799 3.799 4.273 -0.474 RESID 57 (M): C 177.514 177.514 177.748 -0.234 RESID 57 (M): CA 57.044 57.044 58.260 -1.216 RESID 57 (M): CB 30.263 30.263 33.141 -2.878 RESID 57 (M): H 7.838 7.838 7.538 0.300 RESID 58 (K): N 119.343 119.343 119.563 -0.220 RESID 58 (K): HA 3.619 3.619 3.846 -0.227 RESID 58 (K): C 178.339 178.339 178.517 -0.178 RESID 58 (K): CA 60.218 60.218 58.680 1.538 RESID 58 (K): CB 32.787 32.787 31.396 1.391 RESID 58 (K): H 8.341 8.341 8.458 -0.117 RESID 59 (K): N 114.611 114.611 117.411 -2.800 RESID 59 (K): HA 3.894 3.894 4.174 -0.280 RESID 59 (K): C 178.404 178.404 177.951 0.453 RESID 59 (K): CA 58.916 58.916 58.268 0.648 RESID 59 (K): CB 32.787 32.787 31.969 0.818 RESID 59 (K): H 7.126 7.126 7.264 -0.138 RESID 60 (L): N 117.334 117.334 119.126 -1.792 RESID 60 (L): HA 4.134 4.134 4.366 -0.232 RESID 60 (L): C 179.619 179.619 177.689 1.930 RESID 60 (L): CA 56.718 56.718 55.187 1.531 RESID 60 (L): CB 43.124 43.124 41.907 1.217 RESID 60 (L): H 7.343 7.343 7.747 -0.404 RESID 61 (V): N 108.515 108.515 118.113 -9.598 RESID 61 (V): HA 4.444 4.444 3.707 0.737 RESID 61 (V): C 177.753 177.753 177.437 0.316 RESID 61 (V): CA 61.113 61.113 65.421 -4.308 RESID 61 (V): CB 31.973 31.973 31.432 0.541 RESID 61 (V): H 7.730 7.730 7.249 0.481 RESID 62 (E): N 123.907 123.907 119.467 4.440 RESID 62 (E): HA 4.026 4.026 3.970 0.056 RESID 62 (E): C 176.602 176.602 177.108 -0.506 RESID 62 (E): CA 59.241 59.241 58.615 0.626 RESID 62 (E): CB 29.205 29.205 28.561 0.644 RESID 62 (E): H 7.583 7.583 8.213 -0.630 RESID 63 (D): N 118.203 118.203 119.309 -1.106 RESID 63 (D): HA 4.374 4.374 4.414 -0.040 RESID 63 (D): C 177.557 177.557 177.766 -0.209 RESID 63 (D): CA 54.927 54.927 55.867 -0.940 RESID 63 (D): CB 40.031 40.031 41.137 -1.106 RESID 63 (D): H 8.584 8.584 7.811 0.773 RESID 64 (G): N 107.534 107.534 109.154 -1.620 RESID 64 (G): C 173.281 173.281 174.601 -1.320 RESID 64 (G): CA 46.317 46.317 45.847 0.470 RESID 64 (G): H 8.036 8.036 8.703 -0.667 RESID 65 (K): N 115.632 115.632 125.662 -10.030 RESID 65 (K): HA 4.206 4.206 4.290 -0.084 RESID 65 (K): C 176.233 176.233 174.858 1.375 RESID 65 (K): CA 56.473 56.473 55.854 0.619 RESID 65 (K): CB 34.051 34.051 31.545 2.506 RESID 65 (K): H 8.197 8.197 7.944 0.253 RESID 66 (E): N 118.786 118.786 120.477 -1.691 RESID 66 (E): HA 4.254 4.254 4.419 -0.165 RESID 66 (E): C 174.063 174.063 174.878 -0.815 RESID 66 (E): CA 55.823 55.823 54.976 0.847 RESID 66 (E): CB 33.031 33.031 32.620 0.411 RESID 66 (E): H 7.775 7.775 8.017 -0.242 RESID 67 (C): N 114.372 114.372 117.812 -3.440 RESID 67 (C): HA 4.206 4.206 5.343 -1.137 RESID 67 (C): C 175.517 175.517 173.255 2.262 RESID 67 (C): CA 56.431 56.431 56.637 -0.206 RESID 67 (C): CB 29.465 29.465 29.979 -0.514 RESID 67 (C): H 7.586 7.586 8.493 -0.907 RESID 68 (R): N 117.544 117.544 120.985 -3.441 RESID 68 (R): HA 4.406 4.406 4.879 -0.473 RESID 68 (R): C 176.624 176.624 173.640 2.984 RESID 68 (R): CA 55.334 55.334 55.587 -0.254 RESID 68 (R): CB 32.376 32.376 32.546 -0.170 RESID 68 (R): H 7.682 7.682 8.845 -1.163 RESID 69 (Y): N 115.996 115.996 121.947 -5.951 RESID 69 (Y): HA 5.819 5.819 5.313 0.506 RESID 69 (Y): C 175.300 175.300 175.258 0.042 RESID 69 (Y): CA 54.379 54.379 57.914 -3.535 RESID 69 (Y): CB 41.998 41.998 40.730 1.268 RESID 69 (Y): H 8.139 8.139 9.260 -1.121 RESID 70 (A): N 121.451 121.451 124.926 -3.475 RESID 70 (A): HA 5.736 5.736 5.222 0.514 RESID 70 (A): C 174.367 174.367 175.141 -0.774 RESID 70 (A): CA 52.458 52.458 50.330 2.128 RESID 70 (A): CB 24.158 24.158 21.994 2.164 RESID 70 (A): H 9.334 9.334 9.247 0.087 RESID 71 (A): N 121.815 121.815 128.834 -7.019 RESID 71 (A): HA 5.868 5.868 5.933 -0.065 RESID 71 (A): C 175.495 175.495 175.508 -0.013 RESID 71 (A): CA 51.091 51.091 49.998 1.093 RESID 71 (A): CB 21.554 21.554 21.629 -0.075 RESID 71 (A): H 9.059 9.059 8.975 0.084 RESID 72 (V): N 120.963 120.963 124.557 -3.594 RESID 72 (V): HA 4.505 4.505 5.138 -0.633 RESID 72 (V): C 173.194 173.194 173.474 -0.280 RESID 72 (V): CA 61.276 61.276 59.463 1.813 RESID 72 (V): CB 35.066 35.066 35.490 -0.424 RESID 72 (V): H 8.665 8.665 8.545 0.120 RESID 73 (D): N 128.360 128.360 129.479 -1.119 RESID 73 (D): HA 4.971 4.971 5.198 -0.227 RESID 73 (D): C 175.256 175.256 174.228 1.028 RESID 73 (D): CA 53.891 53.891 52.950 0.941 RESID 73 (D): CB 41.659 41.659 42.994 -1.335 RESID 73 (D): H 8.896 8.896 8.934 -0.038 RESID 74 (V): N 127.568 127.568 122.835 4.733 RESID 74 (V): HA 4.194 4.194 4.566 -0.372 RESID 74 (V): C 173.846 173.846 173.698 0.148 RESID 74 (V): CA 61.846 61.846 59.797 2.049 RESID 74 (V): CB 33.682 33.682 35.429 -1.747 RESID 74 (V): H 9.232 9.232 7.954 1.278 RESID 75 (E): N 126.833 126.833 128.775 -1.942 RESID 75 (E): HA 4.839 4.839 4.611 0.228 RESID 75 (E): C 175.799 175.799 175.141 0.658 RESID 75 (E): CA 55.578 55.578 54.494 1.084 RESID 75 (E): CB 31.647 31.647 28.463 3.183 RESID 75 (E): H 8.560 8.560 8.689 -0.129 RESID 76 (V): N 123.421 123.421 126.787 -3.366 RESID 76 (V): HA 4.432 4.432 4.251 0.181 RESID 76 (V): C 174.562 174.562 175.223 -0.661 RESID 76 (V): CA 60.462 60.462 61.028 -0.566 RESID 76 (V): CB 34.822 34.822 33.006 1.816 RESID 76 (V): H 9.032 9.032 8.017 1.015 RESID 77 (T): N 120.606 120.606 122.507 -1.901 RESID 77 (T): HA 4.876 4.876 4.449 0.427 RESID 77 (T): C 173.998 173.998 173.847 0.151 RESID 77 (T): CA 62.172 62.172 62.271 -0.099 RESID 77 (T): CB 70.067 70.067 68.735 1.332 RESID 77 (T): H 8.402 8.402 8.537 -0.135 RESID 78 (V): N 122.942 122.942 126.706 -3.764 RESID 78 (V): HA 4.384 4.384 4.479 -0.095 RESID 78 (V): C 174.605 174.605 174.109 0.496 RESID 78 (V): CA 60.218 60.218 60.321 -0.103 RESID 78 (V): CB 34.740 34.740 36.293 -1.553 RESID 78 (V): H 8.781 8.781 8.985 -0.204 RESID 79 (Q): N 123.562 123.562 123.603 -0.041 RESID 79 (Q): HA 4.380 4.380 4.336 0.044 RESID 79 (Q): C 175.647 175.647 174.832 0.815 RESID 79 (Q): CA 55.578 55.578 55.757 -0.179 RESID 79 (Q): CB 29.531 29.531 28.916 0.615 RESID 79 (Q): H 8.527 8.527 8.545 -0.018 RESID 80 (R): N 125.030 125.030 124.597 0.433 RESID 80 (R): HA 4.277 4.277 4.709 -0.432 RESID 80 (R): C 175.864 175.864 175.040 0.824 RESID 80 (R): CA 55.904 55.904 53.359 2.545 RESID 80 (R): CB 31.322 31.322 33.045 -1.723 RESID 80 (R): H 8.516 8.516 8.095 0.421 RESID 81 (Q): N 122.473 122.473 121.149 1.324 RESID 81 (Q): HA 4.205 4.205 4.130 0.075 RESID 81 (Q): C 176.776 176.776 176.568 0.208 RESID 81 (Q): CA 56.625 56.625 57.991 -1.366 RESID 81 (Q): CB 28.880 28.880 28.224 0.656 RESID 81 (Q): H 8.609 8.609 8.868 -0.259 RESID 82 (G): N 112.685 112.685 111.559 1.126 RESID 82 (G): C 173.498 173.498 173.148 0.350 RESID 82 (G): CA 45.729 45.729 44.814 0.915 RESID 82 (G): H 8.766 8.766 8.829 -0.063 RESID 83 (A): N 123.093 123.093 124.899 -1.806 RESID 83 (A): HA 4.409 4.409 4.754 -0.345 RESID 83 (A): C 176.971 176.971 176.179 0.792 RESID 83 (A): CA 52.165 52.165 52.117 0.048 RESID 83 (A): CB 20.251 20.251 20.609 -0.358 RESID 83 (A): H 7.965 7.965 7.822 0.143 RESID 84 (E): N 118.929 118.929 122.033 -3.104 RESID 84 (E): HA 4.254 4.254 4.146 0.108 RESID 84 (E): C 176.928 176.928 176.114 0.814 RESID 84 (E): CA 57.044 57.044 57.308 -0.264 RESID 84 (E): CB 30.426 30.426 29.538 0.888 RESID 84 (E): H 8.390 8.390 8.760 -0.370 RESID 85 (G): N 109.042 109.042 110.226 -1.184 RESID 85 (G): C 173.607 173.607 173.547 0.060 RESID 85 (G): CA 44.997 44.997 45.329 -0.332 RESID 85 (G): H 8.220 8.220 8.167 0.053 RESID 86 (T): N 112.014 112.014 113.578 -1.564 RESID 86 (T): HA 4.792 4.792 4.539 0.253 RESID 86 (T): C 174.280 174.280 173.288 0.992 RESID 86 (T): CA 61.113 61.113 61.260 -0.147 RESID 86 (T): CB 71.532 71.532 70.137 1.395 RESID 86 (T): H 8.172 8.172 7.751 0.421 RESID 87 (S): N 117.161 117.161 121.981 -4.820 RESID 87 (S): HA 4.744 4.744 4.712 0.032 RESID 87 (S): C 172.956 172.956 173.557 -0.601 RESID 87 (S): CA 57.532 57.532 56.689 0.843 RESID 87 (S): CB 65.428 65.428 64.219 1.209 RESID 87 (S): H 8.782 8.782 8.566 0.216 RESID 88 (T): N 116.763 116.763 125.442 -8.679 RESID 88 (T): HA 5.151 5.151 4.692 0.459 RESID 88 (T): C 173.650 173.650 173.958 -0.308 RESID 88 (T): CA 61.439 61.439 62.667 -1.228 RESID 88 (T): CB 71.125 71.125 69.031 2.094 RESID 88 (T): H 8.404 8.404 8.711 -0.307 RESID 89 (L): N 126.308 126.308 130.210 -3.902 RESID 89 (L): HA 4.612 4.612 4.587 0.025 RESID 89 (L): C 174.171 174.171 175.463 -1.292 RESID 89 (L): CA 54.184 54.184 53.759 0.425 RESID 89 (L): CB 45.078 45.078 43.786 1.292 RESID 89 (L): H 9.039 9.039 8.306 0.732 RESID 90 (N): N 120.749 120.749 122.682 -1.933 RESID 90 (N): HA 5.641 5.641 5.092 0.549 RESID 90 (N): C 174.757 174.757 175.258 -0.501 RESID 90 (N): CA 53.381 53.381 52.047 1.335 RESID 90 (N): CB 40.764 40.764 39.229 1.535 RESID 90 (N): H 8.347 8.347 8.697 -0.350 RESID 91 (K): N 123.843 123.843 122.815 1.028 RESID 91 (K): HA 4.696 4.696 4.751 -0.055 RESID 91 (K): C 173.629 173.629 175.203 -1.574 RESID 91 (K): CA 54.314 54.314 53.977 0.337 RESID 91 (K): CB 36.531 36.531 34.929 1.602 RESID 91 (K): H 9.087 9.087 8.718 0.369 RESID 92 (V): N 123.150 123.150 126.981 -3.831 RESID 92 (V): HA 5.103 5.103 4.399 0.704 RESID 92 (V): C 175.517 175.517 175.067 0.450 RESID 92 (V): CA 61.683 61.683 61.618 0.065 RESID 92 (V): CB 31.973 31.973 32.407 -0.434 RESID 92 (V): H 8.479 8.479 8.889 -0.410 RESID 93 (I): N 120.433 120.433 129.406 -8.973 RESID 93 (I): HA 5.354 5.354 4.612 0.742 RESID 93 (I): C 174.215 174.215 173.734 0.481 RESID 93 (I): CA 59.262 59.262 60.153 -0.891 RESID 93 (I): CB 41.008 41.008 40.820 0.188 RESID 93 (I): H 9.155 9.155 8.894 0.261 RESID 94 (F): N 122.349 122.349 129.415 -7.066 RESID 94 (F): HA 5.581 5.581 5.304 0.277 RESID 94 (F): C 173.042 173.042 173.936 -0.894 RESID 94 (F): CA 56.397 56.397 54.920 1.477 RESID 94 (F): CB 42.392 42.392 40.442 1.950 RESID 94 (F): H 9.002 9.002 9.326 -0.324 RESID 95 (V): N 126.937 126.937 127.989 -1.052 RESID 95 (V): HA 4.706 4.706 4.959 -0.253 RESID 95 (V): C 174.128 174.128 175.144 -1.016 RESID 95 (V): CA 60.508 60.508 60.306 0.202 RESID 95 (V): CB 35.554 35.554 33.276 2.278 RESID 95 (V): H 8.978 8.978 9.372 -0.394 RESID 96 (Q): N 124.946 124.946 127.470 -2.524 RESID 96 (Q): HA 4.732 4.732 4.266 0.467 RESID 96 (Q): C 172.912 172.912 174.295 -1.383 RESID 96 (Q): CA 55.421 55.421 54.556 0.865 RESID 96 (Q): CB 31.403 31.403 29.190 2.213 RESID 96 (Q): H 8.516 8.516 9.120 -0.604 RESID 97 (Y): N 129.236 129.236 129.047 0.189 RESID 97 (Y): HA 5.019 5.019 5.567 -0.548 RESID 97 (Y): C 174.844 174.844 173.869 0.975 RESID 97 (Y): CA 57.244 57.244 56.382 0.862 RESID 97 (Y): CB 41.252 41.252 40.874 0.378 RESID 97 (Y): H 9.030 9.030 8.958 0.072 RESID 98 (C): N 127.084 127.084 123.792 3.292 RESID 98 (C): HA 4.732 4.732 5.136 -0.404 RESID 98 (C): CA 54.602 54.602 55.359 -0.757 RESID 98 (C): CB 29.042 29.042 29.699 -0.657 RESID 98 (C): H 8.227 8.227 8.018 0.209 RESID 99 (P): HA 4.743 4.743 4.334 0.409 RESID 99 (P): C 177.492 177.492 176.900 0.592 RESID 99 (P): CA 62.579 62.579 62.469 0.110 RESID 99 (P): CB 32.461 32.461 32.606 -0.145 RESID 100 (D): N 120.420 120.420 118.819 1.601 RESID 100 (D): HA 4.218 4.218 4.411 -0.193 RESID 100 (D): C 176.993 176.993 176.455 0.538 RESID 100 (D): CA 57.369 57.369 56.359 1.010 RESID 100 (D): CB 40.682 40.682 40.714 -0.032 RESID 100 (D): H 8.584 8.584 8.647 -0.063 RESID 101 (N): N 112.580 112.580 116.037 -3.457 RESID 101 (N): HA 4.791 4.791 4.652 0.139 RESID 101 (N): C 175.256 175.256 174.280 0.976 RESID 101 (N): CA 52.784 52.784 52.997 -0.213 RESID 101 (N): CB 38.078 38.078 38.091 -0.013 RESID 101 (N): H 8.055 8.055 7.945 0.110 RESID 102 (A): N 123.140 123.140 124.557 -1.417 RESID 102 (A): HA 4.541 4.541 4.332 0.209 RESID 102 (A): CA 51.547 51.547 50.440 1.107 RESID 102 (A): CB 17.402 17.402 18.517 -1.115 RESID 102 (A): H 7.207 7.207 7.218 -0.011 RESID 103 (P): HA 4.432 4.432 4.304 0.128 RESID 103 (P): C 178.208 178.208 177.418 0.790 RESID 103 (P): CA 63.148 63.148 63.151 -0.003 RESID 103 (P): CB 32.380 32.380 32.207 0.173 RESID 104 (V): N 125.953 125.953 125.299 0.654 RESID 104 (V): HA 3.596 3.596 3.607 -0.011 RESID 104 (V): C 177.210 177.210 178.448 -1.238 RESID 104 (V): CA 66.893 66.893 66.931 -0.038 RESID 104 (V): CB 31.973 31.973 31.685 0.288 RESID 104 (V): H 8.747 8.747 8.627 0.120 RESID 105 (R): N 118.556 118.556 118.975 -0.419 RESID 105 (R): HA 4.085 4.085 4.171 -0.086 RESID 105 (R): C 179.185 179.185 178.704 0.481 RESID 105 (R): CA 59.648 59.648 59.110 0.538 RESID 105 (R): CB 29.694 29.694 29.339 0.355 RESID 105 (R): H 8.866 8.866 8.526 0.340 RESID 106 (R): N 118.188 118.188 120.220 -2.032 RESID 106 (R): HA 4.218 4.218 4.088 0.130 RESID 106 (R): C 177.991 177.991 178.392 -0.401 RESID 106 (R): CA 58.579 58.579 59.485 -0.906 RESID 106 (R): CB 30.101 30.101 30.054 0.047 RESID 106 (R): H 7.140 7.140 7.790 -0.650 RESID 107 (R): N 119.484 119.484 117.789 1.695 RESID 107 (R): HA 4.015 4.015 4.327 -0.312 RESID 107 (R): C 179.424 179.424 178.774 0.650 RESID 107 (R): CA 60.625 60.625 58.166 2.459 RESID 107 (R): CB 30.263 30.263 29.203 1.060 RESID 107 (R): H 8.246 8.246 8.146 0.100 RESID 108 (M): N 117.193 117.193 121.793 -4.600 RESID 108 (M): HA 4.218 4.218 4.251 -0.033 RESID 108 (M): C 178.968 178.968 177.845 1.123 RESID 108 (M): CA 58.671 58.671 58.068 0.603 RESID 108 (M): CB 32.380 32.380 32.120 0.260 RESID 108 (M): H 8.599 8.599 8.368 0.231 RESID 109 (L): N 123.421 123.421 119.358 4.063 RESID 109 (L): HA 4.194 4.194 4.004 0.190 RESID 109 (L): C 180.444 180.444 179.189 1.255 RESID 109 (L): CA 58.183 58.183 57.698 0.485 RESID 109 (L): CB 42.392 42.392 41.386 1.006 RESID 109 (L): H 7.924 7.924 7.928 -0.004 RESID 110 (Y): N 120.798 120.798 120.924 -0.126 RESID 110 (Y): HA 4.193 4.193 4.279 -0.086 RESID 110 (Y): C 180.574 180.574 178.107 2.467 RESID 110 (Y): CA 61.602 61.602 61.408 0.194 RESID 110 (Y): CB 37.833 37.833 38.469 -0.636 RESID 110 (Y): H 8.761 8.761 8.583 0.178 RESID 111 (A): N 123.703 123.703 119.987 3.716 RESID 111 (A): HA 4.362 4.362 4.011 0.351 RESID 111 (A): C 180.314 180.314 179.810 0.504 RESID 111 (A): CA 55.660 55.660 54.861 0.799 RESID 111 (A): CB 18.461 18.461 18.162 0.299 RESID 111 (A): H 8.668 8.668 8.656 0.012 RESID 112 (S): N 112.404 112.404 114.265 -1.861 RESID 112 (S): HA 4.360 4.360 4.271 0.089 RESID 112 (S): C 176.949 176.949 175.916 1.033 RESID 112 (S): CA 60.869 60.869 61.626 -0.757 RESID 112 (S): CB 63.474 63.474 63.375 0.099 RESID 112 (S): H 8.532 8.532 7.895 0.637 RESID 113 (S): N 115.828 115.828 115.649 0.179 RESID 113 (S): HA 4.552 4.552 4.488 0.064 RESID 113 (S): C 173.390 173.390 175.287 -1.897 RESID 113 (S): CA 60.218 60.218 59.287 0.931 RESID 113 (S): CB 63.393 63.393 62.341 1.052 RESID 113 (S): H 7.607 7.607 7.624 -0.017 RESID 114 (V): N 119.484 119.484 123.669 -4.185 RESID 114 (V): HA 3.357 3.357 3.650 -0.293 RESID 114 (V): C 176.016 176.016 177.797 -1.781 RESID 114 (V): CA 64.614 64.614 66.221 -1.607 RESID 114 (V): CB 31.891 31.891 31.166 0.725 RESID 114 (V): H 6.999 6.999 7.359 -0.360 RESID 115 (R): N 121.686 121.686 117.734 3.952 RESID 115 (R): HA 3.700 3.700 4.072 -0.372 RESID 115 (R): C 178.360 178.360 178.068 0.292 RESID 115 (R): CA 59.892 59.892 58.517 1.375 RESID 115 (R): CB 29.205 29.205 28.724 0.480 RESID 115 (R): H 7.740 7.740 7.867 -0.127 RESID 116 (A): N 121.346 121.346 122.803 -1.457 RESID 116 (A): HA 4.039 4.039 4.189 -0.149 RESID 116 (A): C 180.335 180.335 179.402 0.933 RESID 116 (A): CA 54.764 54.764 54.468 0.296 RESID 116 (A): CB 17.891 17.891 18.853 -0.962 RESID 116 (A): H 7.737 7.737 7.228 0.509 RESID 117 (L): N 119.203 119.203 117.126 2.077 RESID 117 (L): HA 3.655 3.655 3.970 -0.315 RESID 117 (L): C 177.449 177.449 178.861 -1.412 RESID 117 (L): CA 57.857 57.857 57.649 0.208 RESID 117 (L): CB 41.578 41.578 40.627 0.952 RESID 117 (L): H 6.785 6.785 8.120 -1.335 RESID 118 (K): N 114.804 114.804 119.682 -4.878 RESID 118 (K): HA 4.362 4.362 3.717 0.645 RESID 118 (K): C 178.686 178.686 178.216 0.470 RESID 118 (K): CA 59.974 59.974 59.859 0.115 RESID 118 (K): CB 32.461 32.461 32.067 0.394 RESID 118 (K): H 8.132 8.132 7.707 0.425 RESID 119 (A): N 119.833 119.833 120.102 -0.269 RESID 119 (A): HA 4.157 4.157 4.255 -0.098 RESID 119 (A): C 180.183 180.183 180.384 -0.201 RESID 119 (A): CA 54.439 54.439 54.643 -0.204 RESID 119 (A): CB 18.379 18.379 18.218 0.161 RESID 119 (A): H 8.068 8.068 7.575 0.493 RESID 120 (S): N 112.312 112.312 115.802 -3.490 RESID 120 (S): HA 4.073 4.073 4.144 -0.071 RESID 120 (S): C 175.799 175.799 175.632 0.167 RESID 120 (S): CA 61.602 61.602 61.573 0.029 RESID 120 (S): CB 63.555 63.555 63.277 0.278 RESID 120 (S): H 7.713 7.713 8.107 -0.394 RESID 121 (L): N 116.812 116.812 118.859 -2.047 RESID 121 (L): HA 4.085 4.085 4.103 -0.018 RESID 121 (L): C 176.125 176.125 176.210 -0.085 RESID 121 (L): CA 55.904 55.904 54.055 1.849 RESID 121 (L): CB 41.252 41.252 41.680 -0.428 RESID 121 (L): H 7.272 7.272 7.215 0.057 RESID 122 (G): N 108.734 108.734 105.878 2.856 RESID 122 (G): C 176.754 176.754 174.539 2.215 RESID 122 (G): CA 47.276 47.276 45.404 1.872 RESID 122 (G): H 7.377 7.377 7.383 -0.006 RESID 123 (L): N 116.950 116.950 118.415 -1.465 RESID 123 (L): HA 4.145 4.145 4.405 -0.260 RESID 123 (L): C 178.187 178.187 177.195 0.992 RESID 123 (L): CA 53.950 53.950 53.390 0.560 RESID 123 (L): CB 41.903 41.903 40.971 0.932 RESID 123 (L): H 8.201 8.201 7.901 0.300 RESID 124 (E): N 120.328 120.328 121.288 -0.960 RESID 124 (E): HA 3.704 3.704 3.960 -0.256 RESID 124 (E): C 176.970 176.970 176.896 0.074 RESID 124 (E): CA 60.462 60.462 59.144 1.319 RESID 124 (E): CB 29.205 29.205 29.491 -0.287 RESID 124 (E): H 9.213 9.213 8.398 0.815 RESID 125 (S): N 110.938 110.938 113.214 -2.276 RESID 125 (S): HA 4.456 4.456 4.387 0.069 RESID 125 (S): C 174.475 174.475 173.945 0.530 RESID 125 (S): CA 58.590 58.590 58.733 -0.143 RESID 125 (S): CB 63.555 63.555 63.015 0.540 RESID 125 (S): H 8.308 8.308 8.389 -0.081 RESID 126 (L): N 121.193 121.193 120.413 0.780 RESID 126 (L): HA 4.469 4.469 4.230 0.239 RESID 126 (L): C 177.774 177.774 175.830 1.944 RESID 126 (L): CA 54.927 54.927 53.161 1.766 RESID 126 (L): CB 42.066 42.066 43.521 -1.455 RESID 126 (L): H 7.178 7.178 7.076 0.102 RESID 127 (F): N 125.109 125.109 118.715 6.394 RESID 127 (F): HA 4.348 4.348 4.639 -0.291 RESID 127 (F): C 173.542 173.542 175.209 -1.667 RESID 127 (F): CA 59.816 59.816 57.843 1.973 RESID 127 (F): CB 39.950 39.950 39.967 -0.017 RESID 127 (F): H 9.050 9.050 8.574 0.476 RESID 128 (Q): N 125.953 125.953 123.377 2.576 RESID 128 (Q): HA 5.510 5.510 5.822 -0.312 RESID 128 (Q): C 174.736 174.736 174.641 0.095 RESID 128 (Q): CA 53.532 53.532 54.258 -0.725 RESID 128 (Q): CB 31.973 31.973 31.630 0.343 RESID 128 (Q): H 7.618 7.618 8.744 -1.126 RESID 129 (V): N 123.703 123.703 126.264 -2.561 RESID 129 (V): HA 4.075 4.075 4.452 -0.377 RESID 129 (V): C 174.736 174.736 174.381 0.355 RESID 129 (V): CA 61.439 61.439 59.913 1.526 RESID 129 (V): CB 34.984 34.984 35.486 -0.502 RESID 129 (V): H 8.948 8.948 9.027 -0.078 RESID 130 (Q): N 129.187 129.187 123.230 5.957 RESID 130 (Q): HA 4.731 4.731 4.963 -0.232 RESID 130 (Q): C 173.780 173.780 174.273 -0.493 RESID 130 (Q): CA 55.009 55.009 54.000 1.009 RESID 130 (Q): CB 28.391 28.391 29.709 -1.318 RESID 130 (Q): H 8.988 8.988 8.475 0.513 RESID 131 (A): N 127.359 127.359 128.152 -0.793 RESID 131 (A): HA 4.816 4.816 4.956 -0.140 RESID 131 (A): C 174.909 174.909 175.874 -0.965 RESID 131 (A): CA 50.765 50.765 50.606 0.159 RESID 131 (A): CB 23.751 23.751 22.816 0.935 RESID 131 (A): H 8.663 8.663 8.972 -0.309 RESID 132 (S): N 116.281 116.281 117.132 -0.851 RESID 132 (S): HA 4.085 4.085 4.290 -0.205 RESID 132 (S): C 172.087 172.087 174.290 -2.203 RESID 132 (S): CA 57.667 57.667 59.564 -1.897 RESID 132 (S): CB 65.916 65.916 64.048 1.868 RESID 132 (S): H 9.369 9.369 9.040 0.329 RESID 133 (E): N 119.487 119.487 116.555 2.932 RESID 133 (E): HA 4.827 4.827 4.715 0.112 RESID 133 (E): C 177.666 177.666 177.602 0.064 RESID 133 (E): CA 54.998 54.998 54.875 0.123 RESID 133 (E): CB 33.112 33.112 32.025 1.087 RESID 133 (E): H 7.739 7.739 7.604 0.135 RESID 134 (M): N 122.237 122.237 115.871 6.366 RESID 134 (M): HA 4.529 4.529 4.395 0.134 RESID 134 (M): C 180.856 180.856 176.454 4.402 RESID 134 (M): CA 56.593 56.593 58.201 -1.608 RESID 134 (M): CB 29.042 29.042 32.704 -3.662 RESID 134 (M): H 9.143 9.143 8.808 0.335 RESID 135 (S): N 116.214 116.214 113.273 2.941 RESID 135 (S): HA 4.205 4.205 4.375 -0.170 RESID 135 (S): C 176.993 176.993 175.741 1.252 RESID 135 (S): CA 61.216 61.216 60.506 0.710 RESID 135 (S): CB 62.253 62.253 63.517 -1.264 RESID 135 (S): H 8.659 8.659 7.864 0.795 RESID 136 (D): N 122.296 122.296 122.447 -0.151 RESID 136 (D): HA 4.553 4.553 4.641 -0.088 RESID 136 (D): C 175.647 175.647 177.320 -1.673 RESID 136 (D): CA 56.881 56.881 55.601 1.280 RESID 136 (D): CB 41.659 41.659 41.282 0.377 RESID 136 (D): H 7.861 7.861 7.760 0.101 RESID 137 (L): N 113.859 113.859 114.406 -0.547 RESID 137 (L): HA 4.517 4.517 4.585 -0.068 RESID 137 (L): C 176.038 176.038 176.346 -0.308 RESID 137 (L): CA 53.218 53.218 54.648 -1.430 RESID 137 (L): CB 41.822 41.822 41.083 0.739 RESID 137 (L): H 7.617 7.617 7.446 0.171 RESID 138 (D): N 119.906 119.906 121.032 -1.126 RESID 138 (D): HA 4.325 4.325 4.473 -0.148 RESID 138 (D): C 175.842 175.842 177.506 -1.664 RESID 138 (D): CA 55.985 55.985 54.638 1.347 RESID 138 (D): CB 43.287 43.287 42.687 0.600 RESID 138 (D): H 7.119 7.119 7.358 -0.239 RESID 139 (E): N 128.062 128.062 125.124 2.938 RESID 139 (E): HA 3.309 3.309 3.860 -0.551 RESID 139 (E): C 177.275 177.275 177.844 -0.569 RESID 139 (E): CA 60.299 60.299 58.912 1.387 RESID 139 (E): CB 30.508 30.508 29.079 1.429 RESID 139 (E): H 8.943 8.943 8.822 0.121 RESID 140 (K): N 115.993 115.993 118.477 -2.484 RESID 140 (K): HA 3.894 3.894 3.994 -0.100 RESID 140 (K): C 179.771 179.771 178.844 0.927 RESID 140 (K): CA 59.555 59.555 58.702 0.854 RESID 140 (K): CB 31.973 31.973 31.986 -0.013 RESID 140 (K): H 8.243 8.243 8.815 -0.572 RESID 141 (S): N 116.877 116.877 114.877 2.000 RESID 141 (S): HA 4.184 4.184 4.564 -0.380 RESID 141 (S): C 175.973 175.973 176.039 -0.066 RESID 141 (S): CA 61.737 61.737 60.449 1.288 RESID 141 (S): CB 62.986 62.986 64.557 -1.571 RESID 141 (S): H 7.856 7.856 7.950 -0.094 RESID 142 (V): N 121.874 121.874 122.354 -0.480 RESID 142 (V): HA 3.776 3.776 3.585 0.191 RESID 142 (V): C 178.165 178.165 177.254 0.911 RESID 142 (V): CA 66.730 66.730 67.661 -0.931 RESID 142 (V): CB 32.380 32.380 31.463 0.917 RESID 142 (V): H 8.476 8.476 7.459 1.017 RESID 143 (K): N 116.141 116.141 119.602 -3.461 RESID 143 (K): HA 3.619 3.619 3.896 -0.277 RESID 143 (K): C 178.512 178.512 178.919 -0.407 RESID 143 (K): CA 61.276 61.276 59.598 1.678 RESID 143 (K): CB 32.136 32.136 31.958 0.178 RESID 143 (K): H 8.157 8.157 7.636 0.521 RESID 144 (S): N 113.862 113.862 114.883 -1.021 RESID 144 (S): HA 4.158 4.158 4.168 -0.010 RESID 144 (S): C 177.340 177.340 176.354 0.986 RESID 144 (S): CA 61.769 61.769 61.612 0.157 RESID 144 (S): CB 62.986 62.986 63.029 -0.043 RESID 144 (S): H 7.754 7.754 7.758 -0.004 RESID 145 (D): N 123.316 123.316 122.906 0.410 RESID 145 (D): HA 4.408 4.408 4.372 0.036 RESID 145 (D): C 178.708 178.708 177.943 0.765 RESID 145 (D): CA 57.369 57.369 57.355 0.014 RESID 145 (D): CB 40.194 40.194 40.958 -0.764 RESID 145 (D): H 8.172 8.172 8.126 0.046 RESID 146 (L): N 121.453 121.453 117.808 3.645 RESID 146 (L): HA 3.058 3.058 3.822 -0.764 RESID 146 (L): C 178.447 178.447 178.734 -0.287 RESID 146 (L): CA 57.369 57.369 57.720 -0.351 RESID 146 (L): CB 42.636 42.636 41.393 1.243 RESID 146 (L): H 8.186 8.186 7.750 0.436 RESID 147 (M): N 115.468 115.468 119.508 -4.040 RESID 147 (M): HA 4.314 4.314 3.987 0.327 RESID 147 (M): C 177.839 177.839 177.574 0.265 RESID 147 (M): CA 56.311 56.311 59.231 -2.920 RESID 147 (M): CB 31.891 31.891 32.509 -0.618 RESID 147 (M): H 7.622 7.622 7.956 -0.334 RESID 148 (S): N 115.203 115.203 115.346 -0.143 RESID 148 (S): HA 4.338 4.338 3.972 0.366 RESID 148 (S): C 174.953 174.953 176.613 -1.660 RESID 148 (S): CA 60.137 60.137 61.439 -1.302 RESID 148 (S): CB 63.637 63.637 63.154 0.483 RESID 148 (S): H 7.836 7.836 8.026 -0.190 RESID 149 (N): N 119.635 119.635 118.242 1.393 RESID 149 (N): HA 4.683 4.683 4.393 0.290 RESID 149 (N): C 174.953 174.953 177.283 -2.330 RESID 149 (N): CA 54.439 54.439 55.400 -0.961 RESID 149 (N): CB 39.706 39.706 37.873 1.833 RESID 149 (N): H 8.040 8.040 8.244 -0.204 RESID 150 (Q): N 118.805 118.805 116.718 2.087 RESID 150 (Q): HA 4.313 4.313 3.936 0.377 RESID 150 (Q): C 175.365 175.365 174.618 0.747 RESID 150 (Q): CA 55.823 55.823 58.582 -2.759 RESID 150 (Q): CB 29.287 29.287 28.559 0.728 RESID 150 (Q): H 8.041 8.041 7.960 0.081 RESID 151 (R): N 122.082 122.082 116.487 5.595 RESID 151 (R): HA 4.362 4.362 4.744 -0.382 RESID 151 (R): C 175.213 175.213 174.935 0.278 RESID 151 (R): CA 56.332 56.332 54.696 1.636 RESID 151 (R): CB 30.426 30.426 30.898 -0.472 RESID 151 (R): H 8.221 8.221 7.948 0.273 N HA C CA CB H RESID 3 (S): -2.600 -0.121 0.907 -0.395 0.530 -0.923 RESID 4 (G): -0.392 ----- -0.053 0.222 ----- 0.114 RESID 5 (V): -1.134 -0.076 -0.681 -0.249 0.542 -0.205 RESID 6 (K): -3.824 0.044 -0.804 -0.333 0.887 -0.346 RESID 7 (V): 5.153 -0.483 1.118 2.533 -1.243 0.604 RESID 8 (D): 6.443 -0.309 0.310 3.468 1.863 0.585 RESID 9 (P): ----- -0.022 -0.377 0.859 0.109 ----- RESID 10 (S): -2.796 -0.006 1.264 -0.496 -0.185 0.530 RESID 11 (C): 0.767 0.021 -0.117 -0.330 0.325 -0.662 RESID 12 (K): -0.782 -0.101 -0.534 0.582 0.782 -0.032 RESID 13 (N): -1.204 0.041 -0.004 0.356 -0.118 -0.779 RESID 14 (A): -2.039 0.044 0.317 1.272 -0.165 0.347 RESID 15 (Y): -1.908 0.034 -0.199 1.007 0.995 0.033 RESID 16 (D): 2.152 0.117 0.580 0.353 0.098 0.495 RESID 17 (L): 0.807 -0.209 -0.384 0.456 0.069 0.153 RESID 18 (L): 5.019 -0.125 -1.869 2.562 2.782 0.110 RESID 19 (H): -2.438 0.034 -1.732 -1.198 0.074 0.678 RESID 20 (N): -4.055 -0.152 -0.539 -1.183 -0.058 -0.049 RESID 21 (K): -3.934 0.051 -0.689 -1.116 0.306 -1.102 RESID 22 (H): 1.426 0.366 -0.729 -0.588 -1.093 -0.992 RESID 23 (Q): -3.007 0.016 0.050 -1.808 1.093 0.345 RESID 24 (H): -3.737 -0.735 -0.082 -1.464 2.487 -0.992 RESID 25 (S): -3.382 0.178 0.058 -1.191 -0.266 -0.630 RESID 26 (Y): -2.918 -0.361 0.372 0.990 -0.310 -0.577 RESID 27 (I): -1.805 -0.319 0.704 1.300 1.667 0.125 RESID 28 (I): -1.943 0.038 0.005 0.539 0.163 -0.199 RESID 29 (F): -2.958 0.681 0.173 -0.849 0.781 0.395 RESID 30 (K): -11.432 0.890 -0.224 0.509 0.507 0.691 RESID 31 (I): -6.296 0.488 0.347 0.382 -0.888 -0.313 RESID 32 (D): 0.841 -0.448 ----- 0.659 -6.429 0.968 RESID 33 (K): ----- 0.297 -1.601 -0.687 -3.344 ----- RESID 34 (N): -5.648 0.168 -1.297 -1.097 0.944 -0.285 RESID 35 (D): -1.526 ----- 0.535 0.161 1.473 0.003 RESID 36 (T): ----- 0.474 2.812 -0.941 5.183 ----- RESID 37 (A): -1.595 0.171 -0.209 0.790 -0.540 -0.643 RESID 38 (I): 0.421 0.216 -0.952 -1.235 0.723 0.386 RESID 39 (V): -8.167 0.186 0.919 -0.979 -1.177 0.882 RESID 40 (V): -3.432 -0.732 -0.667 1.380 1.293 -0.143 RESID 41 (E): 2.037 0.039 -0.601 -0.798 2.068 0.533 RESID 42 (K): -1.183 0.019 -0.306 -1.064 -0.303 -0.193 RESID 43 (V): -2.607 -0.112 0.969 -0.349 -0.881 -0.030 RESID 44 (G): -1.676 ----- 1.327 0.471 ----- -0.670 RESID 45 (E): 4.894 -0.223 -3.107 1.704 -1.018 0.416 RESID 48 (A): 1.077 -0.404 0.758 2.170 -2.195 0.196 RESID 49 (P): ----- 0.004 0.042 0.440 -0.727 ----- RESID 50 (Y): 10.393 -0.286 0.167 1.675 1.714 0.643 RESID 51 (A): -5.292 0.232 0.321 0.119 1.578 0.976 RESID 52 (E): -1.388 -0.046 -0.729 -0.027 0.384 -0.664 RESID 53 (F): -0.167 -0.262 -1.908 -0.426 -1.880 -0.873 RESID 54 (V): -1.525 -0.733 -0.891 0.484 0.829 -1.294 RESID 55 (E): -1.085 -0.143 -0.586 -0.662 0.306 -0.799 RESID 56 (E): 1.003 -0.215 0.679 0.494 -0.797 0.296 RESID 57 (M): -0.181 -0.474 -0.234 -1.216 -2.878 0.300 RESID 58 (K): -0.220 -0.227 -0.178 1.538 1.391 -0.117 RESID 59 (K): -2.800 -0.280 0.453 0.648 0.818 -0.138 RESID 60 (L): -1.792 -0.232 1.930 1.531 1.217 -0.404 RESID 61 (V): -9.598 0.737 0.316 -4.308 0.541 0.481 RESID 62 (E): 4.440 0.056 -0.506 0.626 0.644 -0.630 RESID 63 (D): -1.106 -0.040 -0.209 -0.940 -1.106 0.773 RESID 64 (G): -1.620 ----- -1.320 0.470 ----- -0.667 RESID 65 (K): -10.030 -0.084 1.375 0.619 2.506 0.253 RESID 66 (E): -1.691 -0.165 -0.815 0.847 0.411 -0.242 RESID 67 (C): -3.440 -1.137 2.262 -0.206 -0.514 -0.907 RESID 68 (R): -3.441 -0.473 2.984 -0.254 -0.170 -1.163 RESID 69 (Y): -5.951 0.506 0.042 -3.535 1.268 -1.121 RESID 70 (A): -3.475 0.514 -0.774 2.128 2.164 0.087 RESID 71 (A): -7.019 -0.065 -0.013 1.093 -0.075 0.084 RESID 72 (V): -3.594 -0.633 -0.280 1.813 -0.424 0.120 RESID 73 (D): -1.119 -0.227 1.028 0.941 -1.335 -0.038 RESID 74 (V): 4.733 -0.372 0.148 2.049 -1.747 1.278 RESID 75 (E): -1.942 0.228 0.658 1.084 3.183 -0.129 RESID 76 (V): -3.366 0.181 -0.661 -0.566 1.816 1.015 RESID 77 (T): -1.901 0.427 0.151 -0.099 1.332 -0.135 RESID 78 (V): -3.764 -0.095 0.496 -0.103 -1.553 -0.204 RESID 79 (Q): -0.041 0.044 0.815 -0.179 0.615 -0.018 RESID 80 (R): 0.433 -0.432 0.824 2.545 -1.723 0.421 RESID 81 (Q): 1.324 0.075 0.208 -1.366 0.656 -0.259 RESID 82 (G): 1.126 ----- 0.350 0.915 ----- -0.063 RESID 83 (A): -1.806 -0.345 0.792 0.048 -0.358 0.143 RESID 84 (E): -3.104 0.108 0.814 -0.264 0.888 -0.370 RESID 85 (G): -1.184 ----- 0.060 -0.332 ----- 0.053 RESID 86 (T): -1.564 0.253 0.992 -0.147 1.395 0.421 RESID 87 (S): -4.820 0.032 -0.601 0.843 1.209 0.216 RESID 88 (T): -8.679 0.459 -0.308 -1.228 2.094 -0.307 RESID 89 (L): -3.902 0.025 -1.292 0.425 1.292 0.732 RESID 90 (N): -1.933 0.549 -0.501 1.335 1.535 -0.350 RESID 91 (K): 1.028 -0.055 -1.574 0.337 1.602 0.369 RESID 92 (V): -3.831 0.704 0.450 0.065 -0.434 -0.410 RESID 93 (I): -8.973 0.742 0.481 -0.891 0.188 0.261 RESID 94 (F): -7.066 0.277 -0.894 1.477 1.950 -0.324 RESID 95 (V): -1.052 -0.253 -1.016 0.202 2.278 -0.394 RESID 96 (Q): -2.524 0.467 -1.383 0.865 2.213 -0.604 RESID 97 (Y): 0.189 -0.548 0.975 0.862 0.378 0.072 RESID 98 (C): 3.292 -0.404 ----- -0.757 -0.657 0.209 RESID 99 (P): ----- 0.409 0.592 0.110 -0.145 ----- RESID 100 (D): 1.601 -0.193 0.538 1.010 -0.032 -0.063 RESID 101 (N): -3.457 0.139 0.976 -0.213 -0.013 0.110 RESID 102 (A): -1.417 0.209 ----- 1.107 -1.115 -0.011 RESID 103 (P): ----- 0.128 0.790 -0.003 0.173 ----- RESID 104 (V): 0.654 -0.011 -1.238 -0.038 0.288 0.120 RESID 105 (R): -0.419 -0.086 0.481 0.538 0.355 0.340 RESID 106 (R): -2.032 0.130 -0.401 -0.906 0.047 -0.650 RESID 107 (R): 1.695 -0.312 0.650 2.459 1.060 0.100 RESID 108 (M): -4.600 -0.033 1.123 0.603 0.260 0.231 RESID 109 (L): 4.063 0.190 1.255 0.485 1.006 -0.004 RESID 110 (Y): -0.126 -0.086 2.467 0.194 -0.636 0.178 RESID 111 (A): 3.716 0.351 0.504 0.799 0.299 0.012 RESID 112 (S): -1.861 0.089 1.033 -0.757 0.099 0.637 RESID 113 (S): 0.179 0.064 -1.897 0.931 1.052 -0.017 RESID 114 (V): -4.185 -0.293 -1.781 -1.607 0.725 -0.360 RESID 115 (R): 3.952 -0.372 0.292 1.375 0.480 -0.127 RESID 116 (A): -1.457 -0.149 0.933 0.296 -0.962 0.509 RESID 117 (L): 2.077 -0.315 -1.412 0.208 0.952 -1.335 RESID 118 (K): -4.878 0.645 0.470 0.115 0.394 0.425 RESID 119 (A): -0.269 -0.098 -0.201 -0.204 0.161 0.493 RESID 120 (S): -3.490 -0.071 0.167 0.029 0.278 -0.394 RESID 121 (L): -2.047 -0.018 -0.085 1.849 -0.428 0.057 RESID 122 (G): 2.856 ----- 2.215 1.872 ----- -0.006 RESID 123 (L): -1.465 -0.260 0.992 0.560 0.932 0.300 RESID 124 (E): -0.960 -0.256 0.074 1.319 -0.287 0.815 RESID 125 (S): -2.276 0.069 0.530 -0.143 0.540 -0.081 RESID 126 (L): 0.780 0.239 1.944 1.766 -1.455 0.102 RESID 127 (F): 6.394 -0.291 -1.667 1.973 -0.017 0.476 RESID 128 (Q): 2.576 -0.312 0.095 -0.725 0.343 -1.126 RESID 129 (V): -2.561 -0.377 0.355 1.526 -0.502 -0.078 RESID 130 (Q): 5.957 -0.232 -0.493 1.009 -1.318 0.513 RESID 131 (A): -0.793 -0.140 -0.965 0.159 0.935 -0.309 RESID 132 (S): -0.851 -0.205 -2.203 -1.897 1.868 0.329 RESID 133 (E): 2.932 0.112 0.064 0.123 1.087 0.135 RESID 134 (M): 6.366 0.134 4.402 -1.608 -3.662 0.335 RESID 135 (S): 2.941 -0.170 1.252 0.710 -1.264 0.795 RESID 136 (D): -0.151 -0.088 -1.673 1.280 0.377 0.101 RESID 137 (L): -0.547 -0.068 -0.308 -1.430 0.739 0.171 RESID 138 (D): -1.126 -0.148 -1.664 1.347 0.600 -0.239 RESID 139 (E): 2.938 -0.551 -0.569 1.387 1.429 0.121 RESID 140 (K): -2.484 -0.100 0.927 0.854 -0.013 -0.572 RESID 141 (S): 2.000 -0.380 -0.066 1.288 -1.571 -0.094 RESID 142 (V): -0.480 0.191 0.911 -0.931 0.917 1.017 RESID 143 (K): -3.461 -0.277 -0.407 1.678 0.178 0.521 RESID 144 (S): -1.021 -0.010 0.986 0.157 -0.043 -0.004 RESID 145 (D): 0.410 0.036 0.765 0.014 -0.764 0.046 RESID 146 (L): 3.645 -0.764 -0.287 -0.351 1.243 0.436 RESID 147 (M): -4.040 0.327 0.265 -2.920 -0.618 -0.334 RESID 148 (S): -0.143 0.366 -1.660 -1.302 0.483 -0.190 RESID 149 (N): 1.393 0.290 -2.330 -0.961 1.833 -0.204 RESID 150 (Q): 2.087 0.377 0.747 -2.759 0.728 0.081 RESID 151 (R): 5.595 -0.382 0.278 1.636 -0.472 0.273 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 142 Average Difference: 0.970 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 153 Average Difference: 0.017 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 145 Average Difference: -0.059 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 148 Average Difference: -0.217 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 142 Average Difference: -0.257 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 142 Average Difference: 0.002 +/- 0.519 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 120.258 5.897 RESID 2 (A): HA 4.342 4.342 4.635 -0.293 RESID 2 (A): C 177.458 177.458 176.000 1.458 RESID 2 (A): CA 52.816 52.816 51.712 1.104 RESID 2 (A): CB 19.437 19.437 19.723 -0.286 RESID 2 (A): H 8.404 8.404 7.820 0.584 RESID 3 (S): N 115.406 115.406 119.115 -3.709 RESID 3 (S): HA 4.409 4.409 4.657 -0.248 RESID 3 (S): C 174.739 174.739 174.412 0.327 RESID 3 (S): CA 58.346 58.346 57.217 1.129 RESID 3 (S): CB 64.207 64.207 64.483 -0.276 RESID 3 (S): H 8.283 8.283 8.544 -0.261 RESID 4 (G): N 110.853 110.853 109.470 1.383 RESID 4 (G): C 173.502 173.502 173.973 -0.471 RESID 4 (G): CA 45.078 45.078 45.068 0.010 RESID 4 (G): H 8.358 8.358 8.489 -0.131 RESID 5 (V): N 119.781 119.781 123.546 -3.765 RESID 5 (V): HA 3.883 3.883 4.028 -0.145 RESID 5 (V): C 175.390 175.390 175.136 0.254 RESID 5 (V): CA 62.518 62.518 61.360 1.158 RESID 5 (V): CB 32.705 32.705 32.740 -0.035 RESID 5 (V): H 7.836 7.836 7.565 0.271 RESID 6 (K): N 124.873 124.873 130.747 -5.874 RESID 6 (K): HA 4.469 4.469 4.186 0.283 RESID 6 (K): C 175.278 175.278 175.614 -0.336 RESID 6 (K): CA 54.927 54.927 56.609 -1.682 RESID 6 (K): CB 34.577 34.577 32.689 1.888 RESID 6 (K): H 7.988 7.988 8.325 -0.337 RESID 7 (V): N 122.213 122.213 119.735 2.478 RESID 7 (V): HA 3.883 3.883 4.290 -0.407 RESID 7 (V): C 175.756 175.756 175.233 0.523 RESID 7 (V): CA 62.334 62.334 60.042 2.292 RESID 7 (V): CB 32.054 32.054 33.270 -1.216 RESID 7 (V): H 8.757 8.757 8.053 0.704 RESID 8 (D): N 131.718 131.718 125.391 6.327 RESID 8 (D): HA 4.673 4.673 5.120 -0.447 RESID 8 (D): C 176.237 176.237 176.338 -0.101 RESID 8 (D): CA 54.439 54.439 50.196 4.243 RESID 8 (D): CB 44.590 44.590 43.068 1.522 RESID 8 (D): H 8.820 8.820 8.279 0.541 RESID 9 (P): HA 4.384 4.384 4.284 0.100 RESID 9 (P): C 177.535 177.535 178.400 -0.865 RESID 9 (P): CA 65.509 65.509 64.567 0.942 RESID 9 (P): CB 32.054 32.054 32.338 -0.284 RESID 10 (S): N 113.842 113.842 116.352 -2.510 RESID 10 (S): HA 4.265 4.265 4.372 -0.107 RESID 10 (S): C 177.666 177.666 176.563 1.103 RESID 10 (S): CA 61.541 61.541 62.413 -0.872 RESID 10 (S): CB 62.660 62.660 62.691 -0.031 RESID 10 (S): H 8.811 8.811 8.524 0.287 RESID 11 (C): N 121.231 121.231 120.983 0.248 RESID 11 (C): HA 4.146 4.146 4.253 -0.107 RESID 11 (C): C 176.211 176.211 176.509 -0.298 RESID 11 (C): CA 62.986 62.986 63.980 -0.994 RESID 11 (C): CB 27.496 27.496 27.207 0.289 RESID 11 (C): H 8.459 8.459 8.930 -0.471 RESID 12 (K): N 119.862 119.862 120.495 -0.633 RESID 12 (K): HA 3.946 3.946 4.145 -0.199 RESID 12 (K): C 177.687 177.687 178.407 -0.720 RESID 12 (K): CA 59.241 59.241 58.976 0.265 RESID 12 (K): CB 32.461 32.461 31.813 0.648 RESID 12 (K): H 7.615 7.615 7.850 -0.235 RESID 13 (N): N 116.871 116.871 117.970 -1.099 RESID 13 (N): HA 4.468 4.468 4.475 -0.007 RESID 13 (N): C 177.297 177.297 177.675 -0.378 RESID 13 (N): CA 56.637 56.637 56.620 0.017 RESID 13 (N): CB 38.485 38.485 38.471 0.014 RESID 13 (N): H 7.489 7.489 8.453 -0.964 RESID 14 (A): N 119.990 119.990 121.740 -1.750 RESID 14 (A): HA 4.241 4.241 4.128 0.113 RESID 14 (A): C 179.077 179.077 179.060 0.017 RESID 14 (A): CA 55.578 55.578 54.664 0.913 RESID 14 (A): CB 18.461 18.461 18.730 -0.269 RESID 14 (A): H 8.054 8.054 8.013 0.041 RESID 15 (Y): N 118.280 118.280 119.886 -1.606 RESID 15 (Y): HA 4.051 4.051 4.273 -0.222 RESID 15 (Y): C 177.123 177.123 177.433 -0.310 RESID 15 (Y): CA 62.741 62.741 61.436 1.305 RESID 15 (Y): CB 39.461 39.461 38.884 0.577 RESID 15 (Y): H 8.380 8.380 8.536 -0.156 RESID 16 (D): N 121.008 121.008 119.789 1.219 RESID 16 (D): HA 4.302 4.302 4.280 0.022 RESID 16 (D): C 179.185 179.185 178.402 0.783 RESID 16 (D): CA 58.102 58.102 57.346 0.756 RESID 16 (D): CB 40.357 40.357 40.686 -0.329 RESID 16 (D): H 8.722 8.722 8.741 -0.019 RESID 17 (L): N 119.368 119.368 118.976 0.392 RESID 17 (L): HA 3.867 3.867 4.018 -0.151 RESID 17 (L): C 178.708 178.708 178.573 0.135 RESID 17 (L): CA 58.102 58.102 58.441 -0.339 RESID 17 (L): CB 42.066 42.066 41.867 0.199 RESID 17 (L): H 7.477 7.477 7.521 -0.044 RESID 18 (L): N 121.503 121.503 116.165 5.338 RESID 18 (L): HA 4.098 4.098 4.381 -0.283 RESID 18 (L): C 176.580 176.580 178.884 -2.304 RESID 18 (L): CA 59.902 59.902 57.236 2.666 RESID 18 (L): CB 43.625 43.625 40.990 2.635 RESID 18 (L): H 7.762 7.762 7.471 0.291 RESID 19 (H): N 116.605 116.605 118.749 -2.144 RESID 19 (H): HA 3.741 3.741 4.190 -0.449 RESID 19 (H): C 174.627 174.627 176.427 -1.800 RESID 19 (H): CA 58.904 58.904 59.469 -0.565 RESID 19 (H): CB 30.019 30.019 30.035 -0.016 RESID 19 (H): H 8.983 8.983 8.043 0.940 RESID 20 (N): N 112.497 112.497 115.547 -3.050 RESID 20 (N): HA 4.565 4.565 4.671 -0.106 RESID 20 (N): C 176.624 176.624 176.667 -0.043 RESID 20 (N): CA 54.195 54.195 54.518 -0.323 RESID 20 (N): CB 38.580 38.580 39.718 -1.138 RESID 20 (N): H 8.308 8.308 8.591 -0.283 RESID 21 (K): N 113.544 113.544 118.944 -5.400 RESID 21 (K): HA 4.408 4.408 4.222 0.186 RESID 21 (K): C 175.669 175.669 176.580 -0.911 RESID 21 (K): CA 55.291 55.291 56.343 -1.052 RESID 21 (K): CB 33.275 33.275 33.413 -0.138 RESID 21 (K): H 6.621 6.621 7.771 -1.150 RESID 22 (H): N 115.701 115.701 116.856 -1.155 RESID 22 (H): HA 4.719 4.719 4.422 0.297 RESID 22 (H): C 174.670 174.670 174.800 -0.130 RESID 22 (H): CA 56.332 56.332 56.828 -0.496 RESID 22 (H): CB 25.721 25.721 27.700 -1.979 RESID 22 (H): H 6.838 6.838 8.193 -1.355 RESID 23 (Q): N 114.330 114.330 117.785 -3.455 RESID 23 (Q): HA 4.015 4.015 4.010 0.005 RESID 23 (Q): C 174.041 174.041 173.797 0.244 RESID 23 (Q): CA 56.311 56.311 57.221 -0.910 RESID 23 (Q): CB 30.685 30.685 29.364 1.321 RESID 23 (Q): H 8.028 8.028 7.839 0.189 RESID 24 (H): N 111.043 111.043 111.899 -0.856 RESID 24 (H): HA 4.146 4.146 4.671 -0.525 RESID 24 (H): C 175.083 175.083 174.048 1.035 RESID 24 (H): CA 53.305 53.305 54.816 -1.512 RESID 24 (H): CB 33.845 33.845 33.258 0.587 RESID 24 (H): H 6.670 6.670 7.372 -0.702 RESID 25 (S): N 115.307 115.307 113.759 1.548 RESID 25 (S): HA 4.600 4.600 4.292 0.308 RESID 25 (S): C 173.368 173.368 172.923 0.445 RESID 25 (S): CA 59.648 59.648 57.769 1.879 RESID 25 (S): CB 64.532 64.532 64.482 0.050 RESID 25 (S): H 7.591 7.591 8.282 -0.691 RESID 26 (Y): N 111.318 111.318 118.670 -7.352 RESID 26 (Y): HA 5.354 5.354 5.246 0.108 RESID 26 (Y): C 173.411 173.411 174.794 -1.383 RESID 26 (Y): CA 56.392 56.392 56.293 0.099 RESID 26 (Y): CB 41.008 41.008 41.232 -0.224 RESID 26 (Y): H 6.635 6.635 7.477 -0.842 RESID 27 (I): N 119.710 119.710 123.278 -3.568 RESID 27 (I): HA 4.529 4.529 4.779 -0.250 RESID 27 (I): C 174.323 174.323 173.635 0.688 RESID 27 (I): CA 60.706 60.706 59.609 1.097 RESID 27 (I): CB 44.020 44.020 41.617 2.403 RESID 27 (I): H 9.191 9.191 9.245 -0.054 RESID 28 (I): N 125.249 125.249 128.621 -3.372 RESID 28 (I): HA 4.804 4.804 4.300 0.504 RESID 28 (I): C 174.757 174.757 174.384 0.373 RESID 28 (I): CA 60.951 60.951 60.471 0.480 RESID 28 (I): CB 40.113 40.113 39.244 0.869 RESID 28 (I): H 9.049 9.049 9.188 -0.139 RESID 29 (F): N 126.153 126.153 126.211 -0.058 RESID 29 (F): HA 5.725 5.725 5.249 0.476 RESID 29 (F): C 174.193 174.193 174.351 -0.158 RESID 29 (F): CA 55.823 55.823 56.433 -0.610 RESID 29 (F): CB 42.880 42.880 42.707 0.173 RESID 29 (F): H 9.514 9.514 8.742 0.772 RESID 30 (K): N 116.531 116.531 117.517 -0.986 RESID 30 (K): HA 5.151 5.151 4.549 0.602 RESID 30 (K): C 173.411 173.411 174.487 -1.076 RESID 30 (K): CA 54.276 54.276 54.862 -0.586 RESID 30 (K): CB 37.182 37.182 36.531 0.651 RESID 30 (K): H 8.950 8.950 8.952 -0.002 RESID 31 (I): N 120.757 120.757 122.931 -2.174 RESID 31 (I): HA 4.684 4.684 4.826 -0.142 RESID 31 (I): C 174.714 174.714 174.738 -0.024 RESID 31 (I): CA 61.846 61.846 60.055 1.791 RESID 31 (I): CB 37.508 37.508 39.362 -1.854 RESID 31 (I): H 8.256 8.256 8.443 -0.187 RESID 32 (D): N 130.811 130.811 129.022 1.789 RESID 32 (D): HA 4.445 4.445 5.052 -0.607 RESID 32 (D): CA 53.663 53.663 52.636 1.027 RESID 32 (D): CB 37.489 37.489 44.248 -6.759 RESID 32 (D): H 9.441 9.441 9.001 0.440 RESID 33 (K): HA 4.314 4.314 3.929 0.385 RESID 33 (K): C 174.759 174.759 175.647 -0.888 RESID 33 (K): CA 56.230 56.230 56.680 -0.450 RESID 33 (K): CB 29.205 29.205 32.091 -2.886 RESID 34 (N): N 117.759 117.759 120.062 -2.303 RESID 34 (N): HA 4.684 4.684 4.566 0.118 RESID 34 (N): C 174.736 174.736 176.189 -1.453 RESID 34 (N): CA 54.151 54.151 54.813 -0.662 RESID 34 (N): CB 39.624 39.624 38.067 1.557 RESID 34 (N): H 8.573 8.573 8.687 -0.114 RESID 35 (D): N 115.713 115.713 118.136 -2.423 RESID 35 (D): C 175.586 175.586 174.860 0.726 RESID 35 (D): CA 54.043 54.043 54.209 -0.166 RESID 35 (D): CB 42.091 42.091 40.674 1.417 RESID 35 (D): H 8.134 8.134 8.103 0.031 RESID 36 (T): HA 4.565 4.565 4.011 0.554 RESID 36 (T): C 175.517 175.517 172.665 2.852 RESID 36 (T): CA 62.579 62.579 62.803 -0.224 RESID 36 (T): CB 71.858 71.858 68.248 3.611 RESID 37 (A): N 124.761 124.761 126.620 -1.859 RESID 37 (A): HA 5.498 5.498 4.923 0.575 RESID 37 (A): C 175.300 175.300 175.767 -0.467 RESID 37 (A): CA 51.481 51.481 51.733 -0.252 RESID 37 (A): CB 22.612 22.612 22.065 0.547 RESID 37 (A): H 8.054 8.054 8.093 -0.039 RESID 38 (I): N 121.171 121.171 126.332 -5.161 RESID 38 (I): HA 4.667 4.667 4.934 -0.267 RESID 38 (I): C 174.301 174.301 175.126 -0.825 RESID 38 (I): CA 61.439 61.439 62.517 -1.078 RESID 38 (I): CB 39.217 39.217 38.389 0.827 RESID 38 (I): H 8.623 8.623 8.388 0.235 RESID 39 (V): N 118.121 118.121 126.226 -8.105 RESID 39 (V): HA 4.673 4.673 4.871 -0.198 RESID 39 (V): C 174.974 174.974 174.995 -0.021 RESID 39 (V): CA 59.078 59.078 58.820 0.258 RESID 39 (V): CB 35.473 35.473 36.397 -0.924 RESID 39 (V): H 9.083 9.083 9.159 -0.076 RESID 40 (V): N 121.315 121.315 125.205 -3.890 RESID 40 (V): HA 3.788 3.788 3.991 -0.203 RESID 40 (V): C 175.300 175.300 176.039 -0.739 RESID 40 (V): CA 63.800 63.800 64.234 -0.434 RESID 40 (V): CB 32.624 32.624 30.986 1.638 RESID 40 (V): H 8.345 8.345 8.629 -0.284 RESID 41 (E): N 130.920 130.920 129.688 1.232 RESID 41 (E): HA 4.409 4.409 4.386 0.023 RESID 41 (E): C 175.647 175.647 175.867 -0.220 RESID 41 (E): CA 57.206 57.206 56.912 0.294 RESID 41 (E): CB 33.517 33.517 31.695 1.822 RESID 41 (E): H 9.388 9.388 9.165 0.223 RESID 42 (K): N 115.836 115.836 118.761 -2.925 RESID 42 (K): HA 4.654 4.654 4.485 0.169 RESID 42 (K): C 173.715 173.715 173.650 0.065 RESID 42 (K): CA 54.520 54.520 55.426 -0.906 RESID 42 (K): CB 36.857 36.857 35.550 1.307 RESID 42 (K): H 7.523 7.523 7.580 -0.057 RESID 43 (V): N 118.472 118.472 126.383 -7.911 RESID 43 (V): HA 4.445 4.445 4.743 -0.298 RESID 43 (V): C 174.931 174.931 174.830 0.101 RESID 43 (V): CA 59.648 59.648 59.831 -0.183 RESID 43 (V): CB 34.170 34.170 33.803 0.367 RESID 43 (V): H 8.315 8.315 8.336 -0.021 RESID 44 (G): N 112.479 112.479 116.020 -3.541 RESID 44 (G): C 174.149 174.149 173.121 1.028 RESID 44 (G): CA 43.384 43.384 43.695 -0.311 RESID 44 (G): H 7.953 7.953 9.048 -1.095 RESID 45 (E): N 122.999 122.999 120.239 2.760 RESID 45 (E): HA 4.419 4.419 4.644 -0.225 RESID 45 (E): C 175.365 175.365 177.572 -2.207 RESID 45 (E): CA 56.392 56.392 55.153 1.240 RESID 45 (E): CB 30.670 30.670 31.383 -0.713 RESID 45 (E): H 8.949 8.949 8.796 0.153 RESID 48 (A): N 124.687 124.687 122.515 2.172 RESID 48 (A): HA 4.421 4.421 4.752 -0.331 RESID 48 (A): C 176.210 176.210 174.542 1.668 RESID 48 (A): CA 51.508 51.508 49.577 1.931 RESID 48 (A): CB 17.647 17.647 19.832 -2.185 RESID 48 (A): H 7.627 7.627 7.600 0.027 RESID 49 (P): HA 4.649 4.649 4.504 0.145 RESID 49 (P): C 177.535 177.535 176.888 0.647 RESID 49 (P): CA 62.497 62.497 62.220 0.277 RESID 49 (P): CB 32.136 32.136 32.515 -0.379 RESID 50 (Y): N 127.091 127.091 120.950 6.141 RESID 50 (Y): HA 4.061 4.061 4.246 -0.185 RESID 50 (Y): C 177.427 177.427 178.412 -0.985 RESID 50 (Y): CA 62.660 62.660 61.912 0.748 RESID 50 (Y): CB 38.240 38.240 37.668 0.572 RESID 50 (Y): H 9.065 9.065 8.503 0.562 RESID 51 (A): N 117.547 117.547 119.831 -2.284 RESID 51 (A): HA 4.075 4.075 4.007 0.068 RESID 51 (A): C 179.836 179.836 179.421 0.415 RESID 51 (A): CA 55.009 55.009 54.965 0.044 RESID 51 (A): CB 19.030 19.030 17.819 1.211 RESID 51 (A): H 8.910 8.910 8.666 0.244 RESID 52 (E): N 117.688 117.688 119.340 -1.652 RESID 52 (E): HA 4.026 4.026 4.038 -0.012 RESID 52 (E): C 177.970 177.970 178.266 -0.296 RESID 52 (E): CA 59.241 59.241 59.254 -0.013 RESID 52 (E): CB 29.775 29.775 29.583 0.192 RESID 52 (E): H 7.708 7.708 7.698 0.010 RESID 53 (F): N 120.303 120.303 119.182 1.121 RESID 53 (F): HA 2.974 2.974 3.978 -1.004 RESID 53 (F): C 175.582 175.582 176.782 -1.200 RESID 53 (F): CA 59.892 59.892 60.118 -0.226 RESID 53 (F): CB 36.694 36.694 38.301 -1.607 RESID 53 (F): H 6.778 6.778 7.445 -0.667 RESID 54 (V): N 117.631 117.631 119.142 -1.511 RESID 54 (V): HA 2.351 2.351 3.174 -0.823 RESID 54 (V): C 177.101 177.101 177.901 -0.800 RESID 54 (V): CA 66.893 66.893 66.279 0.614 RESID 54 (V): CB 31.484 31.484 31.283 0.201 RESID 54 (V): H 7.104 7.104 7.603 -0.499 RESID 55 (E): N 118.253 118.253 119.557 -1.304 RESID 55 (E): HA 3.740 3.740 3.963 -0.223 RESID 55 (E): C 178.859 178.859 178.803 0.056 RESID 55 (E): CA 58.916 58.916 59.484 -0.568 RESID 55 (E): CB 29.287 29.287 29.165 0.122 RESID 55 (E): H 7.592 7.592 8.085 -0.493 RESID 56 (E): N 118.908 118.908 117.536 1.372 RESID 56 (E): HA 3.847 3.847 4.020 -0.173 RESID 56 (E): C 179.272 179.272 178.133 1.139 RESID 56 (E): CA 58.834 58.834 58.282 0.552 RESID 56 (E): CB 28.635 28.635 29.108 -0.473 RESID 56 (E): H 8.002 8.002 7.933 0.069 RESID 57 (M): N 117.937 117.937 119.190 -1.253 RESID 57 (M): HA 3.799 3.799 4.124 -0.325 RESID 57 (M): C 177.514 177.514 177.430 0.084 RESID 57 (M): CA 57.044 57.044 57.763 -0.719 RESID 57 (M): CB 30.263 30.263 32.981 -2.718 RESID 57 (M): H 7.838 7.838 7.450 0.388 RESID 58 (K): N 119.343 119.343 120.331 -0.988 RESID 58 (K): HA 3.619 3.619 3.778 -0.159 RESID 58 (K): C 178.339 178.339 178.559 -0.220 RESID 58 (K): CA 60.218 60.218 59.467 0.751 RESID 58 (K): CB 32.787 32.787 32.164 0.623 RESID 58 (K): H 8.341 8.341 7.865 0.476 RESID 59 (K): N 114.611 114.611 115.324 -0.713 RESID 59 (K): HA 3.894 3.894 4.477 -0.583 RESID 59 (K): C 178.404 178.404 177.956 0.448 RESID 59 (K): CA 58.916 58.916 58.411 0.505 RESID 59 (K): CB 32.787 32.787 31.711 1.076 RESID 59 (K): H 7.126 7.126 7.920 -0.794 RESID 60 (L): N 117.334 117.334 118.025 -0.691 RESID 60 (L): HA 4.134 4.134 4.208 -0.074 RESID 60 (L): C 179.619 179.619 178.987 0.632 RESID 60 (L): CA 56.718 56.718 56.863 -0.145 RESID 60 (L): CB 43.124 43.124 42.570 0.554 RESID 60 (L): H 7.343 7.343 7.287 0.056 RESID 61 (V): N 108.515 108.515 118.952 -10.437 RESID 61 (V): HA 4.444 4.444 3.667 0.776 RESID 61 (V): C 177.753 177.753 177.471 0.282 RESID 61 (V): CA 61.113 61.113 65.872 -4.759 RESID 61 (V): CB 31.973 31.973 31.484 0.489 RESID 61 (V): H 7.730 7.730 7.505 0.225 RESID 62 (E): N 123.907 123.907 118.783 5.124 RESID 62 (E): HA 4.026 4.026 3.978 0.048 RESID 62 (E): C 176.602 176.602 177.165 -0.563 RESID 62 (E): CA 59.241 59.241 58.094 1.147 RESID 62 (E): CB 29.205 29.205 28.690 0.515 RESID 62 (E): H 7.583 7.583 7.833 -0.250 RESID 63 (D): N 118.203 118.203 120.115 -1.912 RESID 63 (D): HA 4.374 4.374 4.409 -0.035 RESID 63 (D): C 177.557 177.557 176.757 0.800 RESID 63 (D): CA 54.927 54.927 55.469 -0.542 RESID 63 (D): CB 40.031 40.031 41.353 -1.322 RESID 63 (D): H 8.584 8.584 7.629 0.955 RESID 64 (G): N 107.534 107.534 107.880 -0.346 RESID 64 (G): C 173.281 173.281 172.712 0.569 RESID 64 (G): CA 46.317 46.317 45.680 0.637 RESID 64 (G): H 8.036 8.036 7.901 0.135 RESID 65 (K): N 115.632 115.632 122.168 -6.536 RESID 65 (K): HA 4.206 4.206 4.536 -0.330 RESID 65 (K): C 176.233 176.233 175.182 1.051 RESID 65 (K): CA 56.473 56.473 55.144 1.329 RESID 65 (K): CB 34.051 34.051 31.999 2.052 RESID 65 (K): H 8.197 8.197 8.257 -0.060 RESID 66 (E): N 118.786 118.786 122.479 -3.693 RESID 66 (E): HA 4.254 4.254 4.457 -0.203 RESID 66 (E): C 174.063 174.063 175.138 -1.075 RESID 66 (E): CA 55.823 55.823 54.971 0.852 RESID 66 (E): CB 33.031 33.031 31.525 1.506 RESID 66 (E): H 7.775 7.775 8.400 -0.625 RESID 67 (C): N 114.372 114.372 123.202 -8.830 RESID 67 (C): HA 4.206 4.206 4.720 -0.514 RESID 67 (C): C 175.517 175.517 174.347 1.170 RESID 67 (C): CA 56.431 56.431 58.661 -2.230 RESID 67 (C): CB 29.465 29.465 28.724 0.741 RESID 67 (C): H 7.586 7.586 8.611 -1.025 RESID 68 (R): N 117.544 117.544 126.426 -8.882 RESID 68 (R): HA 4.406 4.406 4.567 -0.161 RESID 68 (R): C 176.624 176.624 174.599 2.025 RESID 68 (R): CA 55.334 55.334 54.814 0.520 RESID 68 (R): CB 32.376 32.376 32.764 -0.388 RESID 68 (R): H 7.682 7.682 8.669 -0.987 RESID 69 (Y): N 115.996 115.996 123.969 -7.973 RESID 69 (Y): HA 5.819 5.819 5.425 0.394 RESID 69 (Y): C 175.300 175.300 173.545 1.755 RESID 69 (Y): CA 54.379 54.379 54.923 -0.544 RESID 69 (Y): CB 41.998 41.998 39.724 2.274 RESID 69 (Y): H 8.139 8.139 7.817 0.322 RESID 70 (A): N 121.451 121.451 125.536 -4.085 RESID 70 (A): HA 5.736 5.736 5.236 0.500 RESID 70 (A): C 174.367 174.367 174.837 -0.470 RESID 70 (A): CA 52.458 52.458 50.105 2.353 RESID 70 (A): CB 24.158 24.158 23.255 0.903 RESID 70 (A): H 9.334 9.334 8.397 0.937 RESID 71 (A): N 121.815 121.815 123.789 -1.974 RESID 71 (A): HA 5.868 5.868 5.634 0.234 RESID 71 (A): C 175.495 175.495 175.465 0.030 RESID 71 (A): CA 51.091 51.091 50.243 0.848 RESID 71 (A): CB 21.554 21.554 22.276 -0.722 RESID 71 (A): H 9.059 9.059 9.250 -0.191 RESID 72 (V): N 120.963 120.963 124.636 -3.673 RESID 72 (V): HA 4.505 4.505 5.225 -0.720 RESID 72 (V): C 173.194 173.194 173.792 -0.598 RESID 72 (V): CA 61.276 61.276 59.574 1.702 RESID 72 (V): CB 35.066 35.066 35.749 -0.683 RESID 72 (V): H 8.665 8.665 9.177 -0.512 RESID 73 (D): N 128.360 128.360 130.757 -2.397 RESID 73 (D): HA 4.971 4.971 5.130 -0.159 RESID 73 (D): C 175.256 175.256 174.252 1.004 RESID 73 (D): CA 53.891 53.891 53.575 0.316 RESID 73 (D): CB 41.659 41.659 42.124 -0.465 RESID 73 (D): H 8.896 8.896 8.866 0.030 RESID 74 (V): N 127.568 127.568 126.015 1.553 RESID 74 (V): HA 4.194 4.194 4.551 -0.357 RESID 74 (V): C 173.846 173.846 173.673 0.173 RESID 74 (V): CA 61.846 61.846 59.426 2.420 RESID 74 (V): CB 33.682 33.682 36.073 -2.391 RESID 74 (V): H 9.232 9.232 8.451 0.781 RESID 75 (E): N 126.833 126.833 128.912 -2.079 RESID 75 (E): HA 4.839 4.839 4.719 0.120 RESID 75 (E): C 175.799 175.799 175.004 0.795 RESID 75 (E): CA 55.578 55.578 54.325 1.253 RESID 75 (E): CB 31.647 31.647 29.895 1.752 RESID 75 (E): H 8.560 8.560 8.689 -0.129 RESID 76 (V): N 123.421 123.421 125.225 -1.804 RESID 76 (V): HA 4.432 4.432 4.372 0.060 RESID 76 (V): C 174.562 174.562 175.296 -0.734 RESID 76 (V): CA 60.462 60.462 61.174 -0.712 RESID 76 (V): CB 34.822 34.822 34.152 0.670 RESID 76 (V): H 9.032 9.032 8.601 0.431 RESID 77 (T): N 120.606 120.606 122.258 -1.652 RESID 77 (T): HA 4.876 4.876 4.562 0.314 RESID 77 (T): C 173.998 173.998 173.998 0.000 RESID 77 (T): CA 62.172 62.172 61.953 0.219 RESID 77 (T): CB 70.067 70.067 68.222 1.845 RESID 77 (T): H 8.402 8.402 8.535 -0.133 RESID 78 (V): N 122.942 122.942 126.414 -3.472 RESID 78 (V): HA 4.384 4.384 4.445 -0.061 RESID 78 (V): C 174.605 174.605 173.849 0.756 RESID 78 (V): CA 60.218 60.218 59.679 0.539 RESID 78 (V): CB 34.740 34.740 36.540 -1.800 RESID 78 (V): H 8.781 8.781 8.971 -0.190 RESID 79 (Q): N 123.562 123.562 123.076 0.486 RESID 79 (Q): HA 4.380 4.380 4.568 -0.188 RESID 79 (Q): C 175.647 175.647 175.064 0.583 RESID 79 (Q): CA 55.578 55.578 54.982 0.596 RESID 79 (Q): CB 29.531 29.531 29.087 0.445 RESID 79 (Q): H 8.527 8.527 8.502 0.025 RESID 80 (R): N 125.030 125.030 125.550 -0.520 RESID 80 (R): HA 4.277 4.277 4.716 -0.439 RESID 80 (R): C 175.864 175.864 175.904 -0.040 RESID 80 (R): CA 55.904 55.904 53.702 2.202 RESID 80 (R): CB 31.322 31.322 33.371 -2.050 RESID 80 (R): H 8.516 8.516 8.024 0.492 RESID 81 (Q): N 122.473 122.473 120.668 1.805 RESID 81 (Q): HA 4.205 4.205 4.126 0.079 RESID 81 (Q): C 176.776 176.776 176.690 0.086 RESID 81 (Q): CA 56.625 56.625 57.730 -1.105 RESID 81 (Q): CB 28.880 28.880 28.046 0.834 RESID 81 (Q): H 8.609 8.609 8.935 -0.326 RESID 82 (G): N 112.685 112.685 110.023 2.662 RESID 82 (G): C 173.498 173.498 173.078 0.420 RESID 82 (G): CA 45.729 45.729 44.519 1.210 RESID 82 (G): H 8.766 8.766 8.638 0.128 RESID 83 (A): N 123.093 123.093 124.345 -1.252 RESID 83 (A): HA 4.409 4.409 4.754 -0.345 RESID 83 (A): C 176.971 176.971 175.802 1.169 RESID 83 (A): CA 52.165 52.165 52.054 0.111 RESID 83 (A): CB 20.251 20.251 20.954 -0.703 RESID 83 (A): H 7.965 7.965 7.692 0.273 RESID 84 (E): N 118.929 118.929 120.671 -1.742 RESID 84 (E): HA 4.254 4.254 4.229 0.025 RESID 84 (E): C 176.928 176.928 176.375 0.553 RESID 84 (E): CA 57.044 57.044 56.448 0.596 RESID 84 (E): CB 30.426 30.426 29.737 0.689 RESID 84 (E): H 8.390 8.390 8.733 -0.343 RESID 85 (G): N 109.042 109.042 109.963 -0.921 RESID 85 (G): C 173.607 173.607 173.569 0.038 RESID 85 (G): CA 44.997 44.997 43.647 1.350 RESID 85 (G): H 8.220 8.220 7.833 0.387 RESID 86 (T): N 112.014 112.014 113.012 -0.998 RESID 86 (T): HA 4.792 4.792 4.135 0.657 RESID 86 (T): C 174.280 174.280 174.056 0.224 RESID 86 (T): CA 61.113 61.113 62.502 -1.389 RESID 86 (T): CB 71.532 71.532 68.484 3.048 RESID 86 (T): H 8.172 8.172 8.189 -0.017 RESID 87 (S): N 117.161 117.161 123.482 -6.321 RESID 87 (S): HA 4.744 4.744 4.615 0.129 RESID 87 (S): C 172.956 172.956 173.564 -0.608 RESID 87 (S): CA 57.532 57.532 58.096 -0.563 RESID 87 (S): CB 65.428 65.428 63.740 1.688 RESID 87 (S): H 8.782 8.782 8.626 0.156 RESID 88 (T): N 116.763 116.763 124.253 -7.490 RESID 88 (T): HA 5.151 5.151 4.721 0.430 RESID 88 (T): C 173.650 173.650 173.807 -0.157 RESID 88 (T): CA 61.439 61.439 62.019 -0.580 RESID 88 (T): CB 71.125 71.125 69.401 1.724 RESID 88 (T): H 8.404 8.404 8.486 -0.082 RESID 89 (L): N 126.308 126.308 129.123 -2.815 RESID 89 (L): HA 4.612 4.612 4.577 0.035 RESID 89 (L): C 174.171 174.171 175.698 -1.527 RESID 89 (L): CA 54.184 54.184 53.503 0.681 RESID 89 (L): CB 45.078 45.078 43.557 1.521 RESID 89 (L): H 9.039 9.039 8.505 0.534 RESID 90 (N): N 120.749 120.749 121.894 -1.145 RESID 90 (N): HA 5.641 5.641 5.022 0.619 RESID 90 (N): C 174.757 174.757 174.838 -0.081 RESID 90 (N): CA 53.381 53.381 52.520 0.861 RESID 90 (N): CB 40.764 40.764 39.314 1.450 RESID 90 (N): H 8.347 8.347 8.774 -0.427 RESID 91 (K): N 123.843 123.843 124.391 -0.548 RESID 91 (K): HA 4.696 4.696 4.726 -0.030 RESID 91 (K): C 173.629 173.629 175.384 -1.755 RESID 91 (K): CA 54.314 54.314 54.347 -0.034 RESID 91 (K): CB 36.531 36.531 35.353 1.178 RESID 91 (K): H 9.087 9.087 8.853 0.234 RESID 92 (V): N 123.150 123.150 127.267 -4.117 RESID 92 (V): HA 5.103 5.103 4.440 0.663 RESID 92 (V): C 175.517 175.517 174.810 0.707 RESID 92 (V): CA 61.683 61.683 61.921 -0.238 RESID 92 (V): CB 31.973 31.973 32.450 -0.478 RESID 92 (V): H 8.479 8.479 8.926 -0.447 RESID 93 (I): N 120.433 120.433 129.719 -9.286 RESID 93 (I): HA 5.354 5.354 5.011 0.343 RESID 93 (I): C 174.215 174.215 173.604 0.611 RESID 93 (I): CA 59.262 59.262 59.019 0.243 RESID 93 (I): CB 41.008 41.008 41.749 -0.741 RESID 93 (I): H 9.155 9.155 9.270 -0.115 RESID 94 (F): N 122.349 122.349 128.875 -6.526 RESID 94 (F): HA 5.581 5.581 5.410 0.171 RESID 94 (F): C 173.042 173.042 173.865 -0.823 RESID 94 (F): CA 56.397 56.397 55.932 0.465 RESID 94 (F): CB 42.392 42.392 41.220 1.172 RESID 94 (F): H 9.002 9.002 9.339 -0.337 RESID 95 (V): N 126.937 126.937 128.410 -1.473 RESID 95 (V): HA 4.706 4.706 4.718 -0.013 RESID 95 (V): C 174.128 174.128 174.806 -0.678 RESID 95 (V): CA 60.508 60.508 60.908 -0.400 RESID 95 (V): CB 35.554 35.554 32.066 3.488 RESID 95 (V): H 8.978 8.978 9.116 -0.138 RESID 96 (Q): N 124.946 124.946 126.726 -1.780 RESID 96 (Q): HA 4.732 4.732 4.551 0.181 RESID 96 (Q): C 172.912 172.912 174.787 -1.875 RESID 96 (Q): CA 55.421 55.421 54.387 1.034 RESID 96 (Q): CB 31.403 31.403 28.882 2.521 RESID 96 (Q): H 8.516 8.516 8.375 0.141 RESID 97 (Y): N 129.236 129.236 128.441 0.795 RESID 97 (Y): HA 5.019 5.019 5.093 -0.074 RESID 97 (Y): C 174.844 174.844 174.437 0.407 RESID 97 (Y): CA 57.244 57.244 58.109 -0.865 RESID 97 (Y): CB 41.252 41.252 39.803 1.449 RESID 97 (Y): H 9.030 9.030 8.957 0.073 RESID 98 (C): N 127.084 127.084 126.735 0.349 RESID 98 (C): HA 4.732 4.732 4.454 0.278 RESID 98 (C): CA 54.602 54.602 56.455 -1.853 RESID 98 (C): CB 29.042 29.042 29.582 -0.540 RESID 98 (C): H 8.227 8.227 8.802 -0.575 RESID 99 (P): HA 4.743 4.743 4.470 0.273 RESID 99 (P): C 177.492 177.492 176.758 0.734 RESID 99 (P): CA 62.579 62.579 62.577 0.002 RESID 99 (P): CB 32.461 32.461 32.703 -0.242 RESID 100 (D): N 120.420 120.420 118.883 1.537 RESID 100 (D): HA 4.218 4.218 4.481 -0.263 RESID 100 (D): C 176.993 176.993 176.400 0.593 RESID 100 (D): CA 57.369 57.369 56.469 0.900 RESID 100 (D): CB 40.682 40.682 40.624 0.058 RESID 100 (D): H 8.584 8.584 8.571 0.013 RESID 101 (N): N 112.580 112.580 117.271 -4.691 RESID 101 (N): HA 4.791 4.791 4.665 0.126 RESID 101 (N): C 175.256 175.256 174.429 0.827 RESID 101 (N): CA 52.784 52.784 53.157 -0.373 RESID 101 (N): CB 38.078 38.078 38.953 -0.875 RESID 101 (N): H 8.055 8.055 8.098 -0.043 RESID 102 (A): N 123.140 123.140 124.178 -1.038 RESID 102 (A): HA 4.541 4.541 4.331 0.210 RESID 102 (A): CA 51.547 51.547 50.698 0.849 RESID 102 (A): CB 17.402 17.402 18.251 -0.849 RESID 102 (A): H 7.207 7.207 7.090 0.117 RESID 103 (P): HA 4.432 4.432 4.446 -0.014 RESID 103 (P): C 178.208 178.208 177.843 0.365 RESID 103 (P): CA 63.148 63.148 62.733 0.414 RESID 103 (P): CB 32.380 32.380 32.570 -0.190 RESID 104 (V): N 125.953 125.953 124.323 1.630 RESID 104 (V): HA 3.596 3.596 3.558 0.038 RESID 104 (V): C 177.210 177.210 178.301 -1.091 RESID 104 (V): CA 66.893 66.893 67.453 -0.560 RESID 104 (V): CB 31.973 31.973 32.038 -0.066 RESID 104 (V): H 8.747 8.747 8.601 0.146 RESID 105 (R): N 118.556 118.556 119.229 -0.673 RESID 105 (R): HA 4.085 4.085 4.133 -0.048 RESID 105 (R): C 179.185 179.185 178.656 0.529 RESID 105 (R): CA 59.648 59.648 59.325 0.323 RESID 105 (R): CB 29.694 29.694 29.280 0.414 RESID 105 (R): H 8.866 8.866 8.478 0.388 RESID 106 (R): N 118.188 118.188 119.597 -1.409 RESID 106 (R): HA 4.218 4.218 4.196 0.022 RESID 106 (R): C 177.991 177.991 178.425 -0.434 RESID 106 (R): CA 58.579 58.579 59.235 -0.656 RESID 106 (R): CB 30.101 30.101 30.103 -0.002 RESID 106 (R): H 7.140 7.140 7.640 -0.500 RESID 107 (R): N 119.484 119.484 119.294 0.190 RESID 107 (R): HA 4.015 4.015 4.358 -0.343 RESID 107 (R): C 179.424 179.424 178.762 0.662 RESID 107 (R): CA 60.625 60.625 58.413 2.212 RESID 107 (R): CB 30.263 30.263 29.309 0.954 RESID 107 (R): H 8.246 8.246 8.759 -0.513 RESID 108 (M): N 117.193 117.193 121.021 -3.828 RESID 108 (M): HA 4.218 4.218 4.279 -0.061 RESID 108 (M): C 178.968 178.968 177.830 1.138 RESID 108 (M): CA 58.671 58.671 58.033 0.638 RESID 108 (M): CB 32.380 32.380 32.244 0.136 RESID 108 (M): H 8.599 8.599 8.108 0.491 RESID 109 (L): N 123.421 123.421 119.726 3.695 RESID 109 (L): HA 4.194 4.194 3.931 0.263 RESID 109 (L): C 180.444 180.444 179.117 1.327 RESID 109 (L): CA 58.183 58.183 57.678 0.505 RESID 109 (L): CB 42.392 42.392 41.325 1.067 RESID 109 (L): H 7.924 7.924 7.786 0.138 RESID 110 (Y): N 120.798 120.798 120.896 -0.098 RESID 110 (Y): HA 4.193 4.193 4.133 0.060 RESID 110 (Y): C 180.574 180.574 177.905 2.669 RESID 110 (Y): CA 61.602 61.602 61.049 0.553 RESID 110 (Y): CB 37.833 37.833 37.888 -0.055 RESID 110 (Y): H 8.761 8.761 8.215 0.546 RESID 111 (A): N 123.703 123.703 120.846 2.857 RESID 111 (A): HA 4.362 4.362 3.422 0.940 RESID 111 (A): C 180.314 180.314 180.027 0.287 RESID 111 (A): CA 55.660 55.660 54.612 1.048 RESID 111 (A): CB 18.461 18.461 17.874 0.587 RESID 111 (A): H 8.668 8.668 7.987 0.681 RESID 112 (S): N 112.404 112.404 114.876 -2.472 RESID 112 (S): HA 4.360 4.360 4.161 0.199 RESID 112 (S): C 176.949 176.949 176.702 0.247 RESID 112 (S): CA 60.869 60.869 61.503 -0.634 RESID 112 (S): CB 63.474 63.474 63.195 0.279 RESID 112 (S): H 8.532 8.532 8.104 0.428 RESID 113 (S): N 115.828 115.828 116.139 -0.311 RESID 113 (S): HA 4.552 4.552 4.200 0.352 RESID 113 (S): C 173.390 173.390 175.675 -2.285 RESID 113 (S): CA 60.218 60.218 60.254 -0.036 RESID 113 (S): CB 63.393 63.393 62.095 1.298 RESID 113 (S): H 7.607 7.607 8.174 -0.567 RESID 114 (V): N 119.484 119.484 122.743 -3.259 RESID 114 (V): HA 3.357 3.357 3.437 -0.080 RESID 114 (V): C 176.016 176.016 177.309 -1.293 RESID 114 (V): CA 64.614 64.614 66.899 -2.285 RESID 114 (V): CB 31.891 31.891 31.200 0.691 RESID 114 (V): H 6.999 6.999 7.152 -0.153 RESID 115 (R): N 121.686 121.686 118.618 3.068 RESID 115 (R): HA 3.700 3.700 3.973 -0.273 RESID 115 (R): C 178.360 178.360 177.325 1.035 RESID 115 (R): CA 59.892 59.892 58.326 1.566 RESID 115 (R): CB 29.205 29.205 28.777 0.428 RESID 115 (R): H 7.740 7.740 7.865 -0.125 RESID 116 (A): N 121.346 121.346 121.380 -0.034 RESID 116 (A): HA 4.039 4.039 4.244 -0.205 RESID 116 (A): C 180.335 180.335 179.268 1.067 RESID 116 (A): CA 54.764 54.764 54.096 0.668 RESID 116 (A): CB 17.891 17.891 19.244 -1.353 RESID 116 (A): H 7.737 7.737 7.398 0.339 RESID 117 (L): N 119.203 119.203 116.568 2.635 RESID 117 (L): HA 3.655 3.655 4.118 -0.463 RESID 117 (L): C 177.449 177.449 178.411 -0.962 RESID 117 (L): CA 57.857 57.857 57.648 0.209 RESID 117 (L): CB 41.578 41.578 41.228 0.349 RESID 117 (L): H 6.785 6.785 8.200 -1.415 RESID 118 (K): N 114.804 114.804 120.078 -5.274 RESID 118 (K): HA 4.362 4.362 3.581 0.781 RESID 118 (K): C 178.686 178.686 177.616 1.070 RESID 118 (K): CA 59.974 59.974 59.092 0.882 RESID 118 (K): CB 32.461 32.461 31.964 0.497 RESID 118 (K): H 8.132 8.132 7.541 0.591 RESID 119 (A): N 119.833 119.833 120.268 -0.435 RESID 119 (A): HA 4.157 4.157 4.551 -0.394 RESID 119 (A): C 180.183 180.183 179.531 0.652 RESID 119 (A): CA 54.439 54.439 54.383 0.056 RESID 119 (A): CB 18.379 18.379 18.180 0.199 RESID 119 (A): H 8.068 8.068 7.782 0.286 RESID 120 (S): N 112.312 112.312 113.889 -1.577 RESID 120 (S): HA 4.073 4.073 4.184 -0.111 RESID 120 (S): C 175.799 175.799 175.824 -0.025 RESID 120 (S): CA 61.602 61.602 60.423 1.179 RESID 120 (S): CB 63.555 63.555 63.244 0.311 RESID 120 (S): H 7.713 7.713 7.459 0.254 RESID 121 (L): N 116.812 116.812 118.616 -1.804 RESID 121 (L): HA 4.085 4.085 4.296 -0.211 RESID 121 (L): C 176.125 176.125 176.215 -0.090 RESID 121 (L): CA 55.904 55.904 54.121 1.783 RESID 121 (L): CB 41.252 41.252 42.486 -1.234 RESID 121 (L): H 7.272 7.272 7.463 -0.191 RESID 122 (G): N 108.734 108.734 107.193 1.541 RESID 122 (G): C 176.754 176.754 174.876 1.878 RESID 122 (G): CA 47.276 47.276 45.488 1.788 RESID 122 (G): H 7.377 7.377 7.316 0.061 RESID 123 (L): N 116.950 116.950 118.226 -1.276 RESID 123 (L): HA 4.145 4.145 4.686 -0.541 RESID 123 (L): C 178.187 178.187 177.722 0.465 RESID 123 (L): CA 53.950 53.950 53.937 0.013 RESID 123 (L): CB 41.903 41.903 41.625 0.278 RESID 123 (L): H 8.201 8.201 8.011 0.190 RESID 124 (E): N 120.328 120.328 121.548 -1.220 RESID 124 (E): HA 3.704 3.704 4.031 -0.327 RESID 124 (E): C 176.970 176.970 177.670 -0.700 RESID 124 (E): CA 60.462 60.462 59.344 1.118 RESID 124 (E): CB 29.205 29.205 28.967 0.238 RESID 124 (E): H 9.213 9.213 8.661 0.552 RESID 125 (S): N 110.938 110.938 113.766 -2.828 RESID 125 (S): HA 4.456 4.456 4.529 -0.073 RESID 125 (S): C 174.475 174.475 173.871 0.604 RESID 125 (S): CA 58.590 58.590 57.691 0.899 RESID 125 (S): CB 63.555 63.555 63.094 0.461 RESID 125 (S): H 8.308 8.308 8.371 -0.063 RESID 126 (L): N 121.193 121.193 120.561 0.632 RESID 126 (L): HA 4.469 4.469 4.295 0.174 RESID 126 (L): C 177.774 177.774 176.215 1.559 RESID 126 (L): CA 54.927 54.927 53.409 1.518 RESID 126 (L): CB 42.066 42.066 43.488 -1.422 RESID 126 (L): H 7.178 7.178 7.306 -0.128 RESID 127 (F): N 125.109 125.109 117.435 7.674 RESID 127 (F): HA 4.348 4.348 4.806 -0.458 RESID 127 (F): C 173.542 173.542 174.770 -1.228 RESID 127 (F): CA 59.816 59.816 57.005 2.811 RESID 127 (F): CB 39.950 39.950 41.523 -1.573 RESID 127 (F): H 9.050 9.050 8.067 0.983 RESID 128 (Q): N 125.953 125.953 121.562 4.391 RESID 128 (Q): HA 5.510 5.510 5.448 0.062 RESID 128 (Q): C 174.736 174.736 174.518 0.218 RESID 128 (Q): CA 53.532 53.532 54.846 -1.314 RESID 128 (Q): CB 31.973 31.973 32.696 -0.723 RESID 128 (Q): H 7.618 7.618 8.787 -1.169 RESID 129 (V): N 123.703 123.703 127.865 -4.162 RESID 129 (V): HA 4.075 4.075 4.446 -0.371 RESID 129 (V): C 174.736 174.736 174.400 0.336 RESID 129 (V): CA 61.439 61.439 60.896 0.543 RESID 129 (V): CB 34.984 34.984 33.240 1.744 RESID 129 (V): H 8.948 8.948 9.425 -0.477 RESID 130 (Q): N 129.187 129.187 126.338 2.849 RESID 130 (Q): HA 4.731 4.731 5.007 -0.276 RESID 130 (Q): C 173.780 173.780 174.672 -0.892 RESID 130 (Q): CA 55.009 55.009 54.212 0.797 RESID 130 (Q): CB 28.391 28.391 28.341 0.050 RESID 130 (Q): H 8.988 8.988 8.594 0.394 RESID 131 (A): N 127.359 127.359 129.639 -2.280 RESID 131 (A): HA 4.816 4.816 5.090 -0.274 RESID 131 (A): C 174.909 174.909 176.990 -2.081 RESID 131 (A): CA 50.765 50.765 50.106 0.659 RESID 131 (A): CB 23.751 23.751 22.043 1.708 RESID 131 (A): H 8.663 8.663 8.544 0.119 RESID 132 (S): N 116.281 116.281 119.485 -3.204 RESID 132 (S): HA 4.085 4.085 4.225 -0.140 RESID 132 (S): C 172.087 172.087 174.246 -2.159 RESID 132 (S): CA 57.667 57.667 59.988 -2.321 RESID 132 (S): CB 65.916 65.916 63.819 2.097 RESID 132 (S): H 9.369 9.369 8.705 0.664 RESID 133 (E): N 119.487 119.487 117.659 1.828 RESID 133 (E): HA 4.827 4.827 4.697 0.130 RESID 133 (E): C 177.666 177.666 177.851 -0.185 RESID 133 (E): CA 54.998 54.998 54.521 0.477 RESID 133 (E): CB 33.112 33.112 31.278 1.834 RESID 133 (E): H 7.739 7.739 7.734 0.005 RESID 134 (M): N 122.237 122.237 117.413 4.824 RESID 134 (M): HA 4.529 4.529 4.411 0.118 RESID 134 (M): C 180.856 180.856 176.284 4.572 RESID 134 (M): CA 56.593 56.593 57.776 -1.183 RESID 134 (M): CB 29.042 29.042 32.205 -3.163 RESID 134 (M): H 9.143 9.143 8.935 0.208 RESID 135 (S): N 116.214 116.214 113.902 2.312 RESID 135 (S): HA 4.205 4.205 4.664 -0.459 RESID 135 (S): C 176.993 176.993 175.289 1.704 RESID 135 (S): CA 61.216 61.216 59.285 1.931 RESID 135 (S): CB 62.253 62.253 63.069 -0.816 RESID 135 (S): H 8.659 8.659 8.040 0.619 RESID 136 (D): N 122.296 122.296 121.700 0.596 RESID 136 (D): HA 4.553 4.553 4.618 -0.065 RESID 136 (D): C 175.647 175.647 177.199 -1.552 RESID 136 (D): CA 56.881 56.881 56.061 0.820 RESID 136 (D): CB 41.659 41.659 41.506 0.153 RESID 136 (D): H 7.861 7.861 7.907 -0.046 RESID 137 (L): N 113.859 113.859 114.514 -0.655 RESID 137 (L): HA 4.517 4.517 4.551 -0.034 RESID 137 (L): C 176.038 176.038 176.207 -0.169 RESID 137 (L): CA 53.218 53.218 54.986 -1.768 RESID 137 (L): CB 41.822 41.822 41.342 0.480 RESID 137 (L): H 7.617 7.617 7.331 0.286 RESID 138 (D): N 119.906 119.906 121.080 -1.174 RESID 138 (D): HA 4.325 4.325 4.503 -0.178 RESID 138 (D): C 175.842 175.842 177.582 -1.740 RESID 138 (D): CA 55.985 55.985 55.576 0.409 RESID 138 (D): CB 43.287 43.287 42.495 0.792 RESID 138 (D): H 7.119 7.119 7.296 -0.177 RESID 139 (E): N 128.062 128.062 123.553 4.509 RESID 139 (E): HA 3.309 3.309 3.849 -0.540 RESID 139 (E): C 177.275 177.275 177.816 -0.541 RESID 139 (E): CA 60.299 60.299 58.963 1.336 RESID 139 (E): CB 30.508 30.508 29.373 1.135 RESID 139 (E): H 8.943 8.943 8.841 0.102 RESID 140 (K): N 115.993 115.993 118.900 -2.907 RESID 140 (K): HA 3.894 3.894 4.009 -0.115 RESID 140 (K): C 179.771 179.771 178.207 1.564 RESID 140 (K): CA 59.555 59.555 58.749 0.806 RESID 140 (K): CB 31.973 31.973 31.157 0.816 RESID 140 (K): H 8.243 8.243 8.260 -0.017 RESID 141 (S): N 116.877 116.877 116.279 0.598 RESID 141 (S): HA 4.184 4.184 4.558 -0.374 RESID 141 (S): C 175.973 175.973 176.306 -0.333 RESID 141 (S): CA 61.737 61.737 60.916 0.821 RESID 141 (S): CB 62.986 62.986 64.676 -1.690 RESID 141 (S): H 7.856 7.856 7.972 -0.116 RESID 142 (V): N 121.874 121.874 122.552 -0.678 RESID 142 (V): HA 3.776 3.776 3.697 0.079 RESID 142 (V): C 178.165 178.165 177.459 0.706 RESID 142 (V): CA 66.730 66.730 67.120 -0.389 RESID 142 (V): CB 32.380 32.380 31.064 1.317 RESID 142 (V): H 8.476 8.476 7.565 0.911 RESID 143 (K): N 116.141 116.141 119.876 -3.735 RESID 143 (K): HA 3.619 3.619 4.023 -0.404 RESID 143 (K): C 178.512 178.512 179.112 -0.600 RESID 143 (K): CA 61.276 61.276 59.258 2.018 RESID 143 (K): CB 32.136 32.136 31.904 0.232 RESID 143 (K): H 8.157 8.157 7.596 0.560 RESID 144 (S): N 113.862 113.862 115.738 -1.876 RESID 144 (S): HA 4.158 4.158 4.102 0.056 RESID 144 (S): C 177.340 177.340 176.042 1.298 RESID 144 (S): CA 61.769 61.769 62.325 -0.556 RESID 144 (S): CB 62.986 62.986 62.911 0.075 RESID 144 (S): H 7.754 7.754 7.764 -0.010 RESID 145 (D): N 123.316 123.316 122.660 0.656 RESID 145 (D): HA 4.408 4.408 4.360 0.048 RESID 145 (D): C 178.708 178.708 178.009 0.699 RESID 145 (D): CA 57.369 57.369 57.426 -0.057 RESID 145 (D): CB 40.194 40.194 41.084 -0.890 RESID 145 (D): H 8.172 8.172 8.244 -0.072 RESID 146 (L): N 121.453 121.453 116.492 4.961 RESID 146 (L): HA 3.058 3.058 3.407 -0.349 RESID 146 (L): C 178.447 178.447 178.212 0.235 RESID 146 (L): CA 57.369 57.369 57.027 0.342 RESID 146 (L): CB 42.636 42.636 41.252 1.384 RESID 146 (L): H 8.186 8.186 7.490 0.696 RESID 147 (M): N 115.468 115.468 118.550 -3.082 RESID 147 (M): HA 4.314 4.314 4.028 0.286 RESID 147 (M): C 177.839 177.839 177.713 0.126 RESID 147 (M): CA 56.311 56.311 59.087 -2.776 RESID 147 (M): CB 31.891 31.891 32.675 -0.784 RESID 147 (M): H 7.622 7.622 7.846 -0.224 RESID 148 (S): N 115.203 115.203 116.085 -0.882 RESID 148 (S): HA 4.338 4.338 4.225 0.113 RESID 148 (S): C 174.953 174.953 176.325 -1.372 RESID 148 (S): CA 60.137 60.137 62.283 -2.146 RESID 148 (S): CB 63.637 63.637 63.174 0.463 RESID 148 (S): H 7.836 7.836 7.852 -0.016 RESID 149 (N): N 119.635 119.635 119.360 0.275 RESID 149 (N): HA 4.683 4.683 4.673 0.010 RESID 149 (N): C 174.953 174.953 177.092 -2.139 RESID 149 (N): CA 54.439 54.439 54.114 0.325 RESID 149 (N): CB 39.706 39.706 38.068 1.638 RESID 149 (N): H 8.040 8.040 8.408 -0.368 RESID 150 (Q): N 118.805 118.805 119.385 -0.580 RESID 150 (Q): HA 4.313 4.313 4.206 0.107 RESID 150 (Q): C 175.365 175.365 176.595 -1.230 RESID 150 (Q): CA 55.823 55.823 58.608 -2.785 RESID 150 (Q): CB 29.287 29.287 29.120 0.167 RESID 150 (Q): H 8.041 8.041 8.050 -0.009 RESID 151 (R): N 122.082 122.082 118.774 3.308 RESID 151 (R): HA 4.362 4.362 4.618 -0.256 RESID 151 (R): C 175.213 175.213 174.411 0.802 RESID 151 (R): CA 56.332 56.332 55.304 1.028 RESID 151 (R): CB 30.426 30.426 30.215 0.211 RESID 151 (R): H 8.221 8.221 7.639 0.582 N HA C CA CB H RESID 3 (S): -3.709 -0.248 0.327 1.129 -0.276 -0.261 RESID 4 (G): 1.383 ----- -0.471 0.010 ----- -0.131 RESID 5 (V): -3.765 -0.145 0.254 1.158 -0.035 0.271 RESID 6 (K): -5.874 0.283 -0.336 -1.682 1.888 -0.337 RESID 7 (V): 2.478 -0.407 0.523 2.292 -1.216 0.704 RESID 8 (D): 6.327 -0.447 -0.101 4.243 1.522 0.541 RESID 9 (P): ----- 0.100 -0.865 0.942 -0.284 ----- RESID 10 (S): -2.510 -0.107 1.103 -0.872 -0.031 0.287 RESID 11 (C): 0.248 -0.107 -0.298 -0.994 0.289 -0.471 RESID 12 (K): -0.633 -0.199 -0.720 0.265 0.648 -0.235 RESID 13 (N): -1.099 -0.007 -0.378 0.017 0.014 -0.964 RESID 14 (A): -1.750 0.113 0.017 0.913 -0.269 0.041 RESID 15 (Y): -1.606 -0.222 -0.310 1.305 0.577 -0.156 RESID 16 (D): 1.219 0.022 0.783 0.756 -0.329 -0.019 RESID 17 (L): 0.392 -0.151 0.135 -0.339 0.199 -0.044 RESID 18 (L): 5.338 -0.283 -2.304 2.666 2.635 0.291 RESID 19 (H): -2.144 -0.449 -1.800 -0.565 -0.016 0.940 RESID 20 (N): -3.050 -0.106 -0.043 -0.323 -1.138 -0.283 RESID 21 (K): -5.400 0.186 -0.911 -1.052 -0.138 -1.150 RESID 22 (H): -1.155 0.297 -0.130 -0.496 -1.979 -1.355 RESID 23 (Q): -3.455 0.005 0.244 -0.910 1.321 0.189 RESID 24 (H): -0.856 -0.525 1.035 -1.512 0.587 -0.702 RESID 25 (S): 1.548 0.308 0.445 1.879 0.050 -0.691 RESID 26 (Y): -7.352 0.108 -1.383 0.099 -0.224 -0.842 RESID 27 (I): -3.568 -0.250 0.688 1.097 2.403 -0.054 RESID 28 (I): -3.372 0.504 0.373 0.480 0.869 -0.139 RESID 29 (F): -0.058 0.476 -0.158 -0.610 0.173 0.772 RESID 30 (K): -0.986 0.602 -1.076 -0.586 0.651 -0.002 RESID 31 (I): -2.174 -0.142 -0.024 1.791 -1.854 -0.187 RESID 32 (D): 1.789 -0.607 ----- 1.027 -6.759 0.440 RESID 33 (K): ----- 0.385 -0.888 -0.450 -2.886 ----- RESID 34 (N): -2.303 0.118 -1.453 -0.662 1.557 -0.114 RESID 35 (D): -2.423 ----- 0.726 -0.166 1.417 0.031 RESID 36 (T): ----- 0.554 2.852 -0.224 3.611 ----- RESID 37 (A): -1.859 0.575 -0.467 -0.252 0.547 -0.039 RESID 38 (I): -5.161 -0.267 -0.825 -1.078 0.827 0.235 RESID 39 (V): -8.105 -0.198 -0.021 0.258 -0.924 -0.076 RESID 40 (V): -3.890 -0.203 -0.739 -0.434 1.638 -0.284 RESID 41 (E): 1.232 0.023 -0.220 0.294 1.822 0.223 RESID 42 (K): -2.925 0.169 0.065 -0.906 1.307 -0.057 RESID 43 (V): -7.911 -0.298 0.101 -0.183 0.367 -0.021 RESID 44 (G): -3.541 ----- 1.028 -0.311 ----- -1.095 RESID 45 (E): 2.760 -0.225 -2.207 1.240 -0.713 0.153 RESID 48 (A): 2.172 -0.331 1.668 1.931 -2.185 0.027 RESID 49 (P): ----- 0.145 0.647 0.277 -0.379 ----- RESID 50 (Y): 6.141 -0.185 -0.985 0.748 0.572 0.562 RESID 51 (A): -2.284 0.068 0.415 0.044 1.211 0.244 RESID 52 (E): -1.652 -0.012 -0.296 -0.013 0.192 0.010 RESID 53 (F): 1.121 -1.004 -1.200 -0.226 -1.607 -0.667 RESID 54 (V): -1.511 -0.823 -0.800 0.614 0.201 -0.499 RESID 55 (E): -1.304 -0.223 0.056 -0.568 0.122 -0.493 RESID 56 (E): 1.372 -0.173 1.139 0.552 -0.473 0.069 RESID 57 (M): -1.253 -0.325 0.084 -0.719 -2.718 0.388 RESID 58 (K): -0.988 -0.159 -0.220 0.751 0.623 0.476 RESID 59 (K): -0.713 -0.583 0.448 0.505 1.076 -0.794 RESID 60 (L): -0.691 -0.074 0.632 -0.145 0.554 0.056 RESID 61 (V): -10.437 0.776 0.282 -4.759 0.489 0.225 RESID 62 (E): 5.124 0.048 -0.563 1.147 0.515 -0.250 RESID 63 (D): -1.912 -0.035 0.800 -0.542 -1.322 0.955 RESID 64 (G): -0.346 ----- 0.569 0.637 ----- 0.135 RESID 65 (K): -6.536 -0.330 1.051 1.329 2.052 -0.060 RESID 66 (E): -3.693 -0.203 -1.075 0.852 1.506 -0.625 RESID 67 (C): -8.830 -0.514 1.170 -2.230 0.741 -1.025 RESID 68 (R): -8.882 -0.161 2.025 0.520 -0.388 -0.987 RESID 69 (Y): -7.973 0.394 1.755 -0.544 2.274 0.322 RESID 70 (A): -4.085 0.500 -0.470 2.353 0.903 0.937 RESID 71 (A): -1.974 0.234 0.030 0.848 -0.722 -0.191 RESID 72 (V): -3.673 -0.720 -0.598 1.702 -0.683 -0.512 RESID 73 (D): -2.397 -0.159 1.004 0.316 -0.465 0.030 RESID 74 (V): 1.553 -0.357 0.173 2.420 -2.391 0.781 RESID 75 (E): -2.079 0.120 0.795 1.253 1.752 -0.129 RESID 76 (V): -1.804 0.060 -0.734 -0.712 0.670 0.431 RESID 77 (T): -1.652 0.314 0.000 0.219 1.845 -0.133 RESID 78 (V): -3.472 -0.061 0.756 0.539 -1.800 -0.190 RESID 79 (Q): 0.486 -0.188 0.583 0.596 0.445 0.025 RESID 80 (R): -0.520 -0.439 -0.040 2.202 -2.050 0.492 RESID 81 (Q): 1.805 0.079 0.086 -1.105 0.834 -0.326 RESID 82 (G): 2.662 ----- 0.420 1.210 ----- 0.128 RESID 83 (A): -1.252 -0.345 1.169 0.111 -0.703 0.273 RESID 84 (E): -1.742 0.025 0.553 0.596 0.689 -0.343 RESID 85 (G): -0.921 ----- 0.038 1.350 ----- 0.387 RESID 86 (T): -0.998 0.657 0.224 -1.389 3.048 -0.017 RESID 87 (S): -6.321 0.129 -0.608 -0.563 1.688 0.156 RESID 88 (T): -7.490 0.430 -0.157 -0.580 1.724 -0.082 RESID 89 (L): -2.815 0.035 -1.527 0.681 1.521 0.534 RESID 90 (N): -1.145 0.619 -0.081 0.861 1.450 -0.427 RESID 91 (K): -0.548 -0.030 -1.755 -0.034 1.178 0.234 RESID 92 (V): -4.117 0.663 0.707 -0.238 -0.478 -0.447 RESID 93 (I): -9.286 0.343 0.611 0.243 -0.741 -0.115 RESID 94 (F): -6.526 0.171 -0.823 0.465 1.172 -0.337 RESID 95 (V): -1.473 -0.013 -0.678 -0.400 3.488 -0.138 RESID 96 (Q): -1.780 0.181 -1.875 1.034 2.521 0.141 RESID 97 (Y): 0.795 -0.074 0.407 -0.865 1.449 0.073 RESID 98 (C): 0.349 0.278 ----- -1.853 -0.540 -0.575 RESID 99 (P): ----- 0.273 0.734 0.002 -0.242 ----- RESID 100 (D): 1.537 -0.263 0.593 0.900 0.058 0.013 RESID 101 (N): -4.691 0.126 0.827 -0.373 -0.875 -0.043 RESID 102 (A): -1.038 0.210 ----- 0.849 -0.849 0.117 RESID 103 (P): ----- -0.014 0.365 0.414 -0.190 ----- RESID 104 (V): 1.630 0.038 -1.091 -0.560 -0.066 0.146 RESID 105 (R): -0.673 -0.048 0.529 0.323 0.414 0.388 RESID 106 (R): -1.409 0.022 -0.434 -0.656 -0.002 -0.500 RESID 107 (R): 0.190 -0.343 0.662 2.212 0.954 -0.513 RESID 108 (M): -3.828 -0.061 1.138 0.638 0.136 0.491 RESID 109 (L): 3.695 0.263 1.327 0.505 1.067 0.138 RESID 110 (Y): -0.098 0.060 2.669 0.553 -0.055 0.546 RESID 111 (A): 2.857 0.940 0.287 1.048 0.587 0.681 RESID 112 (S): -2.472 0.199 0.247 -0.634 0.279 0.428 RESID 113 (S): -0.311 0.352 -2.285 -0.036 1.298 -0.567 RESID 114 (V): -3.259 -0.080 -1.293 -2.285 0.691 -0.153 RESID 115 (R): 3.068 -0.273 1.035 1.566 0.428 -0.125 RESID 116 (A): -0.034 -0.205 1.067 0.668 -1.353 0.339 RESID 117 (L): 2.635 -0.463 -0.962 0.209 0.349 -1.415 RESID 118 (K): -5.274 0.781 1.070 0.882 0.497 0.591 RESID 119 (A): -0.435 -0.394 0.652 0.056 0.199 0.286 RESID 120 (S): -1.577 -0.111 -0.025 1.179 0.311 0.254 RESID 121 (L): -1.804 -0.211 -0.090 1.783 -1.234 -0.191 RESID 122 (G): 1.541 ----- 1.878 1.788 ----- 0.061 RESID 123 (L): -1.276 -0.541 0.465 0.013 0.278 0.190 RESID 124 (E): -1.220 -0.327 -0.700 1.118 0.238 0.552 RESID 125 (S): -2.828 -0.073 0.604 0.899 0.461 -0.063 RESID 126 (L): 0.632 0.174 1.559 1.518 -1.422 -0.128 RESID 127 (F): 7.674 -0.458 -1.228 2.811 -1.573 0.983 RESID 128 (Q): 4.391 0.062 0.218 -1.314 -0.723 -1.169 RESID 129 (V): -4.162 -0.371 0.336 0.543 1.744 -0.477 RESID 130 (Q): 2.849 -0.276 -0.892 0.797 0.050 0.394 RESID 131 (A): -2.280 -0.274 -2.081 0.659 1.708 0.119 RESID 132 (S): -3.204 -0.140 -2.159 -2.321 2.097 0.664 RESID 133 (E): 1.828 0.130 -0.185 0.477 1.834 0.005 RESID 134 (M): 4.824 0.118 4.572 -1.183 -3.163 0.208 RESID 135 (S): 2.312 -0.459 1.704 1.931 -0.816 0.619 RESID 136 (D): 0.596 -0.065 -1.552 0.820 0.153 -0.046 RESID 137 (L): -0.655 -0.034 -0.169 -1.768 0.480 0.286 RESID 138 (D): -1.174 -0.178 -1.740 0.409 0.792 -0.177 RESID 139 (E): 4.509 -0.540 -0.541 1.336 1.135 0.102 RESID 140 (K): -2.907 -0.115 1.564 0.806 0.816 -0.017 RESID 141 (S): 0.598 -0.374 -0.333 0.821 -1.690 -0.116 RESID 142 (V): -0.678 0.079 0.706 -0.389 1.317 0.911 RESID 143 (K): -3.735 -0.404 -0.600 2.018 0.232 0.560 RESID 144 (S): -1.876 0.056 1.298 -0.556 0.075 -0.010 RESID 145 (D): 0.656 0.048 0.699 -0.057 -0.890 -0.072 RESID 146 (L): 4.961 -0.349 0.235 0.342 1.384 0.696 RESID 147 (M): -3.082 0.286 0.126 -2.776 -0.784 -0.224 RESID 148 (S): -0.882 0.113 -1.372 -2.146 0.463 -0.016 RESID 149 (N): 0.275 0.010 -2.139 0.325 1.638 -0.368 RESID 150 (Q): -0.580 0.107 -1.230 -2.785 0.167 -0.009 RESID 151 (R): 3.308 -0.256 0.802 1.028 0.211 0.582 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 142 Average Difference: 1.172 +/- 3.333 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 153 Average Difference: 0.046 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 145 Average Difference: -0.046 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 148 Average Difference: -0.244 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 142 Average Difference: -0.247 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 142 Average Difference: 0.002 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 125.297 0.858 RESID 2 (A): HA 4.342 4.342 4.593 -0.251 RESID 2 (A): C 177.458 177.458 175.604 1.854 RESID 2 (A): CA 52.816 52.816 52.758 0.058 RESID 2 (A): CB 19.437 19.437 20.353 -0.916 RESID 2 (A): H 8.404 8.404 8.081 0.323 RESID 3 (S): N 115.406 115.406 111.831 3.575 RESID 3 (S): HA 4.409 4.409 4.720 -0.311 RESID 3 (S): C 174.739 174.739 174.666 0.073 RESID 3 (S): CA 58.346 58.346 57.096 1.250 RESID 3 (S): CB 64.207 64.207 64.847 -0.640 RESID 3 (S): H 8.283 8.283 7.739 0.544 RESID 4 (G): N 110.853 110.853 107.111 3.742 RESID 4 (G): C 173.502 173.502 173.955 -0.453 RESID 4 (G): CA 45.078 45.078 45.073 0.005 RESID 4 (G): H 8.358 8.358 8.362 -0.004 RESID 5 (V): N 119.781 119.781 122.551 -2.770 RESID 5 (V): HA 3.883 3.883 3.973 -0.090 RESID 5 (V): C 175.390 175.390 175.571 -0.181 RESID 5 (V): CA 62.518 62.518 61.853 0.665 RESID 5 (V): CB 32.705 32.705 32.396 0.309 RESID 5 (V): H 7.836 7.836 7.823 0.013 RESID 6 (K): N 124.873 124.873 129.429 -4.556 RESID 6 (K): HA 4.469 4.469 4.429 0.040 RESID 6 (K): C 175.278 175.278 175.117 0.161 RESID 6 (K): CA 54.927 54.927 55.451 -0.524 RESID 6 (K): CB 34.577 34.577 34.023 0.554 RESID 6 (K): H 7.988 7.988 7.890 0.098 RESID 7 (V): N 122.213 122.213 117.815 4.398 RESID 7 (V): HA 3.883 3.883 4.214 -0.331 RESID 7 (V): C 175.756 175.756 174.858 0.898 RESID 7 (V): CA 62.334 62.334 60.259 2.075 RESID 7 (V): CB 32.054 32.054 33.227 -1.173 RESID 7 (V): H 8.757 8.757 8.028 0.729 RESID 8 (D): N 131.718 131.718 126.059 5.659 RESID 8 (D): HA 4.673 4.673 5.145 -0.472 RESID 8 (D): C 176.237 176.237 175.735 0.502 RESID 8 (D): CA 54.439 54.439 50.564 3.875 RESID 8 (D): CB 44.590 44.590 42.274 2.316 RESID 8 (D): H 8.820 8.820 8.085 0.735 RESID 9 (P): HA 4.384 4.384 4.242 0.142 RESID 9 (P): C 177.535 177.535 177.890 -0.355 RESID 9 (P): CA 65.509 65.509 65.048 0.461 RESID 9 (P): CB 32.054 32.054 31.905 0.149 RESID 10 (S): N 113.842 113.842 115.277 -1.435 RESID 10 (S): HA 4.265 4.265 4.284 -0.019 RESID 10 (S): C 177.666 177.666 176.584 1.082 RESID 10 (S): CA 61.541 61.541 61.877 -0.336 RESID 10 (S): CB 62.660 62.660 62.702 -0.042 RESID 10 (S): H 8.811 8.811 8.672 0.139 RESID 11 (C): N 121.231 121.231 119.083 2.148 RESID 11 (C): HA 4.146 4.146 4.504 -0.358 RESID 11 (C): C 176.211 176.211 176.564 -0.353 RESID 11 (C): CA 62.986 62.986 61.905 1.081 RESID 11 (C): CB 27.496 27.496 27.233 0.263 RESID 11 (C): H 8.459 8.459 8.301 0.158 RESID 12 (K): N 119.862 119.862 121.783 -1.921 RESID 12 (K): HA 3.946 3.946 4.100 -0.154 RESID 12 (K): C 177.687 177.687 178.405 -0.718 RESID 12 (K): CA 59.241 59.241 58.473 0.768 RESID 12 (K): CB 32.461 32.461 31.972 0.489 RESID 12 (K): H 7.615 7.615 7.835 -0.220 RESID 13 (N): N 116.871 116.871 118.549 -1.678 RESID 13 (N): HA 4.468 4.468 4.474 -0.006 RESID 13 (N): C 177.297 177.297 177.366 -0.069 RESID 13 (N): CA 56.637 56.637 56.725 -0.088 RESID 13 (N): CB 38.485 38.485 38.591 -0.106 RESID 13 (N): H 7.489 7.489 8.385 -0.896 RESID 14 (A): N 119.990 119.990 121.292 -1.302 RESID 14 (A): HA 4.241 4.241 4.168 0.073 RESID 14 (A): C 179.077 179.077 178.781 0.296 RESID 14 (A): CA 55.578 55.578 54.362 1.216 RESID 14 (A): CB 18.461 18.461 18.740 -0.279 RESID 14 (A): H 8.054 8.054 7.723 0.331 RESID 15 (Y): N 118.280 118.280 120.139 -1.859 RESID 15 (Y): HA 4.051 4.051 4.217 -0.166 RESID 15 (Y): C 177.123 177.123 177.022 0.101 RESID 15 (Y): CA 62.741 62.741 61.763 0.978 RESID 15 (Y): CB 39.461 39.461 38.554 0.907 RESID 15 (Y): H 8.380 8.380 7.946 0.434 RESID 16 (D): N 121.008 121.008 119.168 1.840 RESID 16 (D): HA 4.302 4.302 4.364 -0.062 RESID 16 (D): C 179.185 179.185 178.319 0.866 RESID 16 (D): CA 58.102 58.102 57.592 0.510 RESID 16 (D): CB 40.357 40.357 40.425 -0.068 RESID 16 (D): H 8.722 8.722 8.235 0.487 RESID 17 (L): N 119.368 119.368 118.618 0.750 RESID 17 (L): HA 3.867 3.867 4.240 -0.373 RESID 17 (L): C 178.708 178.708 179.242 -0.534 RESID 17 (L): CA 58.102 58.102 57.740 0.361 RESID 17 (L): CB 42.066 42.066 41.587 0.479 RESID 17 (L): H 7.477 7.477 7.453 0.024 RESID 18 (L): N 121.503 121.503 117.279 4.224 RESID 18 (L): HA 4.098 4.098 4.652 -0.554 RESID 18 (L): C 176.580 176.580 179.128 -2.548 RESID 18 (L): CA 59.902 59.902 57.985 1.917 RESID 18 (L): CB 43.625 43.625 41.123 2.502 RESID 18 (L): H 7.762 7.762 7.827 -0.065 RESID 19 (H): N 116.605 116.605 119.056 -2.451 RESID 19 (H): HA 3.741 3.741 4.520 -0.779 RESID 19 (H): C 174.627 174.627 176.578 -1.951 RESID 19 (H): CA 58.904 58.904 58.904 0.000 RESID 19 (H): CB 30.019 30.019 30.038 -0.020 RESID 19 (H): H 8.983 8.983 8.719 0.264 RESID 20 (N): N 112.497 112.497 117.342 -4.845 RESID 20 (N): HA 4.565 4.565 4.269 0.296 RESID 20 (N): C 176.624 176.624 176.691 -0.067 RESID 20 (N): CA 54.195 54.195 55.497 -1.302 RESID 20 (N): CB 38.580 38.580 38.393 0.187 RESID 20 (N): H 8.308 8.308 7.937 0.371 RESID 21 (K): N 113.544 113.544 116.917 -3.373 RESID 21 (K): HA 4.408 4.408 4.307 0.101 RESID 21 (K): C 175.669 175.669 176.095 -0.426 RESID 21 (K): CA 55.291 55.291 55.419 -0.128 RESID 21 (K): CB 33.275 33.275 32.977 0.298 RESID 21 (K): H 6.621 6.621 7.598 -0.977 RESID 22 (H): N 115.701 115.701 116.301 -0.600 RESID 22 (H): HA 4.719 4.719 4.439 0.280 RESID 22 (H): C 174.670 174.670 174.832 -0.162 RESID 22 (H): CA 56.332 56.332 56.269 0.063 RESID 22 (H): CB 25.721 25.721 28.395 -2.674 RESID 22 (H): H 6.838 6.838 7.576 -0.738 RESID 23 (Q): N 114.330 114.330 116.112 -1.782 RESID 23 (Q): HA 4.015 4.015 3.985 0.030 RESID 23 (Q): C 174.041 174.041 174.523 -0.482 RESID 23 (Q): CA 56.311 56.311 57.090 -0.779 RESID 23 (Q): CB 30.685 30.685 29.407 1.278 RESID 23 (Q): H 8.028 8.028 8.163 -0.135 RESID 24 (H): N 111.043 111.043 114.309 -3.266 RESID 24 (H): HA 4.146 4.146 4.754 -0.608 RESID 24 (H): C 175.083 175.083 174.074 1.009 RESID 24 (H): CA 53.305 53.305 55.191 -1.887 RESID 24 (H): CB 33.845 33.845 33.759 0.086 RESID 24 (H): H 6.670 6.670 7.452 -0.782 RESID 25 (S): N 115.307 115.307 113.966 1.341 RESID 25 (S): HA 4.600 4.600 4.832 -0.232 RESID 25 (S): C 173.368 173.368 173.387 -0.019 RESID 25 (S): CA 59.648 59.648 59.322 0.326 RESID 25 (S): CB 64.532 64.532 65.368 -0.836 RESID 25 (S): H 7.591 7.591 8.796 -1.205 RESID 26 (Y): N 111.318 111.318 119.376 -8.058 RESID 26 (Y): HA 5.354 5.354 4.805 0.549 RESID 26 (Y): C 173.411 173.411 174.674 -1.263 RESID 26 (Y): CA 56.392 56.392 57.362 -0.970 RESID 26 (Y): CB 41.008 41.008 41.313 -0.305 RESID 26 (Y): H 6.635 6.635 7.874 -1.239 RESID 27 (I): N 119.710 119.710 120.344 -0.634 RESID 27 (I): HA 4.529 4.529 4.989 -0.460 RESID 27 (I): C 174.323 174.323 173.843 0.480 RESID 27 (I): CA 60.706 60.706 59.449 1.257 RESID 27 (I): CB 44.020 44.020 42.632 1.389 RESID 27 (I): H 9.191 9.191 8.240 0.951 RESID 28 (I): N 125.249 125.249 124.236 1.013 RESID 28 (I): HA 4.804 4.804 4.744 0.060 RESID 28 (I): C 174.757 174.757 174.418 0.339 RESID 28 (I): CA 60.951 60.951 59.818 1.133 RESID 28 (I): CB 40.113 40.113 40.289 -0.176 RESID 28 (I): H 9.049 9.049 8.918 0.131 RESID 29 (F): N 126.153 126.153 127.720 -1.567 RESID 29 (F): HA 5.725 5.725 5.633 0.092 RESID 29 (F): C 174.193 174.193 175.056 -0.863 RESID 29 (F): CA 55.823 55.823 55.783 0.040 RESID 29 (F): CB 42.880 42.880 41.771 1.109 RESID 29 (F): H 9.514 9.514 8.922 0.592 RESID 30 (K): N 116.531 116.531 120.416 -3.885 RESID 30 (K): HA 5.151 5.151 4.985 0.166 RESID 30 (K): C 173.411 173.411 174.405 -0.994 RESID 30 (K): CA 54.276 54.276 54.390 -0.114 RESID 30 (K): CB 37.182 37.182 36.847 0.335 RESID 30 (K): H 8.950 8.950 9.057 -0.107 RESID 31 (I): N 120.757 120.757 123.316 -2.559 RESID 31 (I): HA 4.684 4.684 4.224 0.460 RESID 31 (I): C 174.714 174.714 174.510 0.204 RESID 31 (I): CA 61.846 61.846 61.234 0.612 RESID 31 (I): CB 37.508 37.508 37.765 -0.257 RESID 31 (I): H 8.256 8.256 8.946 -0.690 RESID 32 (D): N 130.811 130.811 130.145 0.666 RESID 32 (D): HA 4.445 4.445 4.961 -0.516 RESID 32 (D): CA 53.663 53.663 53.220 0.443 RESID 32 (D): CB 37.489 37.489 44.065 -6.576 RESID 32 (D): H 9.441 9.441 8.877 0.564 RESID 33 (K): HA 4.314 4.314 4.070 0.244 RESID 33 (K): C 174.759 174.759 176.505 -1.746 RESID 33 (K): CA 56.230 56.230 57.134 -0.904 RESID 33 (K): CB 29.205 29.205 32.444 -3.239 RESID 34 (N): N 117.759 117.759 123.307 -5.548 RESID 34 (N): HA 4.684 4.684 4.556 0.128 RESID 34 (N): C 174.736 174.736 175.608 -0.872 RESID 34 (N): CA 54.151 54.151 55.193 -1.042 RESID 34 (N): CB 39.624 39.624 38.209 1.415 RESID 34 (N): H 8.573 8.573 8.846 -0.273 RESID 35 (D): N 115.713 115.713 118.064 -2.351 RESID 35 (D): C 175.586 175.586 174.745 0.841 RESID 35 (D): CA 54.043 54.043 52.915 1.128 RESID 35 (D): CB 42.091 42.091 40.525 1.566 RESID 35 (D): H 8.134 8.134 7.849 0.285 RESID 36 (T): HA 4.565 4.565 4.004 0.561 RESID 36 (T): C 175.517 175.517 172.972 2.545 RESID 36 (T): CA 62.579 62.579 62.730 -0.151 RESID 36 (T): CB 71.858 71.858 67.641 4.217 RESID 37 (A): N 124.761 124.761 127.810 -3.049 RESID 37 (A): HA 5.498 5.498 5.486 0.012 RESID 37 (A): C 175.300 175.300 175.989 -0.689 RESID 37 (A): CA 51.481 51.481 50.973 0.508 RESID 37 (A): CB 22.612 22.612 22.701 -0.090 RESID 37 (A): H 8.054 8.054 9.005 -0.951 RESID 38 (I): N 121.171 121.171 126.089 -4.918 RESID 38 (I): HA 4.667 4.667 4.870 -0.203 RESID 38 (I): C 174.301 174.301 175.453 -1.152 RESID 38 (I): CA 61.439 61.439 62.000 -0.561 RESID 38 (I): CB 39.217 39.217 38.125 1.092 RESID 38 (I): H 8.623 8.623 8.150 0.473 RESID 39 (V): N 118.121 118.121 126.124 -8.003 RESID 39 (V): HA 4.673 4.673 4.657 0.016 RESID 39 (V): C 174.974 174.974 174.075 0.899 RESID 39 (V): CA 59.078 59.078 59.108 -0.030 RESID 39 (V): CB 35.473 35.473 36.602 -1.129 RESID 39 (V): H 9.083 9.083 8.630 0.453 RESID 40 (V): N 121.315 121.315 123.507 -2.192 RESID 40 (V): HA 3.788 3.788 4.419 -0.631 RESID 40 (V): C 175.300 175.300 175.478 -0.178 RESID 40 (V): CA 63.800 63.800 63.603 0.197 RESID 40 (V): CB 32.624 32.624 31.702 0.922 RESID 40 (V): H 8.345 8.345 8.787 -0.442 RESID 41 (E): N 130.920 130.920 128.034 2.886 RESID 41 (E): HA 4.409 4.409 4.461 -0.052 RESID 41 (E): C 175.647 175.647 176.336 -0.689 RESID 41 (E): CA 57.206 57.206 57.485 -0.279 RESID 41 (E): CB 33.517 33.517 31.690 1.827 RESID 41 (E): H 9.388 9.388 9.256 0.132 RESID 42 (K): N 115.836 115.836 118.198 -2.362 RESID 42 (K): HA 4.654 4.654 4.590 0.064 RESID 42 (K): C 173.715 173.715 173.911 -0.196 RESID 42 (K): CA 54.520 54.520 54.953 -0.433 RESID 42 (K): CB 36.857 36.857 35.358 1.500 RESID 42 (K): H 7.523 7.523 7.597 -0.074 RESID 43 (V): N 118.472 118.472 122.069 -3.597 RESID 43 (V): HA 4.445 4.445 4.586 -0.141 RESID 43 (V): C 174.931 174.931 174.965 -0.034 RESID 43 (V): CA 59.648 59.648 59.643 0.005 RESID 43 (V): CB 34.170 34.170 35.429 -1.259 RESID 43 (V): H 8.315 8.315 8.447 -0.132 RESID 44 (G): N 112.479 112.479 116.176 -3.697 RESID 44 (G): C 174.149 174.149 173.421 0.728 RESID 44 (G): CA 43.384 43.384 43.929 -0.546 RESID 44 (G): H 7.953 7.953 9.332 -1.379 RESID 45 (E): N 122.999 122.999 125.262 -2.263 RESID 45 (E): HA 4.419 4.419 4.427 -0.008 RESID 45 (E): C 175.365 175.365 178.448 -3.083 RESID 45 (E): CA 56.392 56.392 55.515 0.877 RESID 45 (E): CB 30.670 30.670 30.289 0.381 RESID 45 (E): H 8.949 8.949 8.820 0.129 RESID 48 (A): N 124.687 124.687 123.402 1.285 RESID 48 (A): HA 4.421 4.421 4.746 -0.325 RESID 48 (A): C 176.210 176.210 175.198 1.012 RESID 48 (A): CA 51.508 51.508 49.714 1.794 RESID 48 (A): CB 17.647 17.647 19.375 -1.728 RESID 48 (A): H 7.627 7.627 7.454 0.173 RESID 49 (P): HA 4.649 4.649 4.667 -0.018 RESID 49 (P): C 177.535 177.535 177.294 0.241 RESID 49 (P): CA 62.497 62.497 61.928 0.569 RESID 49 (P): CB 32.136 32.136 32.488 -0.352 RESID 50 (Y): N 127.091 127.091 116.488 10.603 RESID 50 (Y): HA 4.061 4.061 3.984 0.077 RESID 50 (Y): C 177.427 177.427 176.813 0.614 RESID 50 (Y): CA 62.660 62.660 60.716 1.944 RESID 50 (Y): CB 38.240 38.240 37.060 1.180 RESID 50 (Y): H 9.065 9.065 8.764 0.301 RESID 51 (A): N 117.547 117.547 122.072 -4.525 RESID 51 (A): HA 4.075 4.075 3.754 0.321 RESID 51 (A): C 179.836 179.836 178.917 0.919 RESID 51 (A): CA 55.009 55.009 54.209 0.800 RESID 51 (A): CB 19.030 19.030 17.538 1.492 RESID 51 (A): H 8.910 8.910 7.533 1.377 RESID 52 (E): N 117.688 117.688 118.532 -0.844 RESID 52 (E): HA 4.026 4.026 4.025 0.001 RESID 52 (E): C 177.970 177.970 178.463 -0.493 RESID 52 (E): CA 59.241 59.241 59.105 0.136 RESID 52 (E): CB 29.775 29.775 29.446 0.329 RESID 52 (E): H 7.708 7.708 7.739 -0.031 RESID 53 (F): N 120.303 120.303 119.698 0.605 RESID 53 (F): HA 2.974 2.974 4.196 -1.222 RESID 53 (F): C 175.582 175.582 177.348 -1.766 RESID 53 (F): CA 59.892 59.892 60.355 -0.463 RESID 53 (F): CB 36.694 36.694 39.060 -2.366 RESID 53 (F): H 6.778 6.778 7.276 -0.498 RESID 54 (V): N 117.631 117.631 120.062 -2.431 RESID 54 (V): HA 2.351 2.351 3.337 -0.986 RESID 54 (V): C 177.101 177.101 177.693 -0.592 RESID 54 (V): CA 66.893 66.893 66.537 0.356 RESID 54 (V): CB 31.484 31.484 31.673 -0.189 RESID 54 (V): H 7.104 7.104 7.785 -0.681 RESID 55 (E): N 118.253 118.253 119.074 -0.821 RESID 55 (E): HA 3.740 3.740 3.908 -0.168 RESID 55 (E): C 178.859 178.859 179.077 -0.218 RESID 55 (E): CA 58.916 58.916 59.245 -0.329 RESID 55 (E): CB 29.287 29.287 28.872 0.415 RESID 55 (E): H 7.592 7.592 8.060 -0.468 RESID 56 (E): N 118.908 118.908 117.982 0.926 RESID 56 (E): HA 3.847 3.847 4.015 -0.168 RESID 56 (E): C 179.272 179.272 177.878 1.394 RESID 56 (E): CA 58.834 58.834 58.638 0.196 RESID 56 (E): CB 28.635 28.635 29.063 -0.428 RESID 56 (E): H 8.002 8.002 7.564 0.438 RESID 57 (M): N 117.937 117.937 117.638 0.299 RESID 57 (M): HA 3.799 3.799 4.263 -0.464 RESID 57 (M): C 177.514 177.514 177.405 0.109 RESID 57 (M): CA 57.044 57.044 57.595 -0.551 RESID 57 (M): CB 30.263 30.263 33.028 -2.765 RESID 57 (M): H 7.838 7.838 7.062 0.776 RESID 58 (K): N 119.343 119.343 120.715 -1.372 RESID 58 (K): HA 3.619 3.619 3.828 -0.209 RESID 58 (K): C 178.339 178.339 178.523 -0.184 RESID 58 (K): CA 60.218 60.218 60.007 0.211 RESID 58 (K): CB 32.787 32.787 32.436 0.351 RESID 58 (K): H 8.341 8.341 8.344 -0.003 RESID 59 (K): N 114.611 114.611 117.162 -2.551 RESID 59 (K): HA 3.894 3.894 4.052 -0.158 RESID 59 (K): C 178.404 178.404 178.225 0.179 RESID 59 (K): CA 58.916 58.916 58.850 0.066 RESID 59 (K): CB 32.787 32.787 31.844 0.943 RESID 59 (K): H 7.126 7.126 8.007 -0.881 RESID 60 (L): N 117.334 117.334 118.732 -1.398 RESID 60 (L): HA 4.134 4.134 4.200 -0.066 RESID 60 (L): C 179.619 179.619 179.015 0.604 RESID 60 (L): CA 56.718 56.718 56.706 0.012 RESID 60 (L): CB 43.124 43.124 42.522 0.602 RESID 60 (L): H 7.343 7.343 7.208 0.135 RESID 61 (V): N 108.515 108.515 119.306 -10.791 RESID 61 (V): HA 4.444 4.444 3.600 0.844 RESID 61 (V): C 177.753 177.753 178.304 -0.551 RESID 61 (V): CA 61.113 61.113 66.071 -4.958 RESID 61 (V): CB 31.973 31.973 31.175 0.798 RESID 61 (V): H 7.730 7.730 7.744 -0.014 RESID 62 (E): N 123.907 123.907 119.958 3.949 RESID 62 (E): HA 4.026 4.026 4.009 0.017 RESID 62 (E): C 176.602 176.602 177.260 -0.658 RESID 62 (E): CA 59.241 59.241 58.676 0.565 RESID 62 (E): CB 29.205 29.205 29.461 -0.256 RESID 62 (E): H 7.583 7.583 8.309 -0.727 RESID 63 (D): N 118.203 118.203 117.360 0.843 RESID 63 (D): HA 4.374 4.374 4.516 -0.142 RESID 63 (D): C 177.557 177.557 176.201 1.356 RESID 63 (D): CA 54.927 54.927 54.380 0.547 RESID 63 (D): CB 40.031 40.031 41.743 -1.712 RESID 63 (D): H 8.584 8.584 7.735 0.849 RESID 64 (G): N 107.534 107.534 107.246 0.288 RESID 64 (G): C 173.281 173.281 172.829 0.452 RESID 64 (G): CA 46.317 46.317 45.315 1.002 RESID 64 (G): H 8.036 8.036 7.422 0.614 RESID 65 (K): N 115.632 115.632 123.195 -7.563 RESID 65 (K): HA 4.206 4.206 4.516 -0.310 RESID 65 (K): C 176.233 176.233 175.151 1.082 RESID 65 (K): CA 56.473 56.473 55.358 1.115 RESID 65 (K): CB 34.051 34.051 32.615 1.436 RESID 65 (K): H 8.197 8.197 8.405 -0.208 RESID 66 (E): N 118.786 118.786 123.331 -4.545 RESID 66 (E): HA 4.254 4.254 4.478 -0.224 RESID 66 (E): C 174.063 174.063 175.228 -1.165 RESID 66 (E): CA 55.823 55.823 55.477 0.346 RESID 66 (E): CB 33.031 33.031 32.393 0.638 RESID 66 (E): H 7.775 7.775 8.573 -0.798 RESID 67 (C): N 114.372 114.372 120.466 -6.094 RESID 67 (C): HA 4.206 4.206 5.086 -0.880 RESID 67 (C): C 175.517 175.517 173.660 1.857 RESID 67 (C): CA 56.431 56.431 55.489 0.942 RESID 67 (C): CB 29.465 29.465 30.334 -0.869 RESID 67 (C): H 7.586 7.586 8.410 -0.824 RESID 68 (R): N 117.544 117.544 119.281 -1.737 RESID 68 (R): HA 4.406 4.406 4.967 -0.561 RESID 68 (R): C 176.624 176.624 174.793 1.831 RESID 68 (R): CA 55.334 55.334 55.048 0.286 RESID 68 (R): CB 32.376 32.376 32.783 -0.407 RESID 68 (R): H 7.682 7.682 8.567 -0.885 RESID 69 (Y): N 115.996 115.996 123.250 -7.254 RESID 69 (Y): HA 5.819 5.819 5.325 0.494 RESID 69 (Y): C 175.300 175.300 174.505 0.795 RESID 69 (Y): CA 54.379 54.379 57.430 -3.051 RESID 69 (Y): CB 41.998 41.998 42.922 -0.924 RESID 69 (Y): H 8.139 8.139 9.297 -1.158 RESID 70 (A): N 121.451 121.451 124.593 -3.142 RESID 70 (A): HA 5.736 5.736 5.543 0.193 RESID 70 (A): C 174.367 174.367 175.395 -1.028 RESID 70 (A): CA 52.458 52.458 50.765 1.693 RESID 70 (A): CB 24.158 24.158 23.104 1.054 RESID 70 (A): H 9.334 9.334 8.623 0.711 RESID 71 (A): N 121.815 121.815 127.884 -6.069 RESID 71 (A): HA 5.868 5.868 5.699 0.169 RESID 71 (A): C 175.495 175.495 175.522 -0.027 RESID 71 (A): CA 51.091 51.091 50.919 0.172 RESID 71 (A): CB 21.554 21.554 22.065 -0.511 RESID 71 (A): H 9.059 9.059 8.500 0.559 RESID 72 (V): N 120.963 120.963 123.938 -2.975 RESID 72 (V): HA 4.505 4.505 5.082 -0.577 RESID 72 (V): C 173.194 173.194 173.821 -0.627 RESID 72 (V): CA 61.276 61.276 59.932 1.344 RESID 72 (V): CB 35.066 35.066 35.401 -0.334 RESID 72 (V): H 8.665 8.665 8.004 0.661 RESID 73 (D): N 128.360 128.360 130.506 -2.146 RESID 73 (D): HA 4.971 4.971 5.391 -0.420 RESID 73 (D): C 175.256 175.256 174.375 0.881 RESID 73 (D): CA 53.891 53.891 52.841 1.050 RESID 73 (D): CB 41.659 41.659 42.873 -1.214 RESID 73 (D): H 8.896 8.896 8.782 0.114 RESID 74 (V): N 127.568 127.568 124.995 2.573 RESID 74 (V): HA 4.194 4.194 4.603 -0.409 RESID 74 (V): C 173.846 173.846 173.323 0.523 RESID 74 (V): CA 61.846 61.846 59.359 2.487 RESID 74 (V): CB 33.682 33.682 36.249 -2.567 RESID 74 (V): H 9.232 9.232 9.054 0.178 RESID 75 (E): N 126.833 126.833 128.302 -1.469 RESID 75 (E): HA 4.839 4.839 4.676 0.163 RESID 75 (E): C 175.799 175.799 175.181 0.618 RESID 75 (E): CA 55.578 55.578 55.173 0.405 RESID 75 (E): CB 31.647 31.647 28.666 2.981 RESID 75 (E): H 8.560 8.560 8.659 -0.099 RESID 76 (V): N 123.421 123.421 126.043 -2.622 RESID 76 (V): HA 4.432 4.432 4.269 0.163 RESID 76 (V): C 174.562 174.562 175.458 -0.896 RESID 76 (V): CA 60.462 60.462 61.091 -0.629 RESID 76 (V): CB 34.822 34.822 33.404 1.418 RESID 76 (V): H 9.032 9.032 8.127 0.905 RESID 77 (T): N 120.606 120.606 122.376 -1.770 RESID 77 (T): HA 4.876 4.876 5.208 -0.332 RESID 77 (T): C 173.998 173.998 174.382 -0.384 RESID 77 (T): CA 62.172 62.172 61.632 0.540 RESID 77 (T): CB 70.067 70.067 68.903 1.164 RESID 77 (T): H 8.402 8.402 8.449 -0.047 RESID 78 (V): N 122.942 122.942 124.010 -1.068 RESID 78 (V): HA 4.384 4.384 4.435 -0.051 RESID 78 (V): C 174.605 174.605 173.485 1.120 RESID 78 (V): CA 60.218 60.218 60.031 0.187 RESID 78 (V): CB 34.740 34.740 34.674 0.066 RESID 78 (V): H 8.781 8.781 8.702 0.079 RESID 79 (Q): N 123.562 123.562 121.752 1.810 RESID 79 (Q): HA 4.380 4.380 5.108 -0.728 RESID 79 (Q): C 175.647 175.647 174.911 0.736 RESID 79 (Q): CA 55.578 55.578 54.663 0.915 RESID 79 (Q): CB 29.531 29.531 29.770 -0.239 RESID 79 (Q): H 8.527 8.527 8.454 0.073 RESID 80 (R): N 125.030 125.030 124.527 0.503 RESID 80 (R): HA 4.277 4.277 4.731 -0.454 RESID 80 (R): C 175.864 175.864 174.902 0.962 RESID 80 (R): CA 55.904 55.904 53.263 2.641 RESID 80 (R): CB 31.322 31.322 33.183 -1.861 RESID 80 (R): H 8.516 8.516 8.409 0.107 RESID 81 (Q): N 122.473 122.473 120.760 1.713 RESID 81 (Q): HA 4.205 4.205 4.193 0.012 RESID 81 (Q): C 176.776 176.776 176.468 0.308 RESID 81 (Q): CA 56.625 56.625 57.684 -1.059 RESID 81 (Q): CB 28.880 28.880 28.309 0.571 RESID 81 (Q): H 8.609 8.609 8.737 -0.128 RESID 82 (G): N 112.685 112.685 110.216 2.469 RESID 82 (G): C 173.498 173.498 172.993 0.505 RESID 82 (G): CA 45.729 45.729 44.703 1.026 RESID 82 (G): H 8.766 8.766 8.631 0.135 RESID 83 (A): N 123.093 123.093 122.652 0.441 RESID 83 (A): HA 4.409 4.409 4.627 -0.218 RESID 83 (A): C 176.971 176.971 175.482 1.489 RESID 83 (A): CA 52.165 52.165 51.645 0.520 RESID 83 (A): CB 20.251 20.251 20.458 -0.207 RESID 83 (A): H 7.965 7.965 7.507 0.458 RESID 84 (E): N 118.929 118.929 119.142 -0.213 RESID 84 (E): HA 4.254 4.254 4.204 0.050 RESID 84 (E): C 176.928 176.928 176.247 0.681 RESID 84 (E): CA 57.044 57.044 56.823 0.221 RESID 84 (E): CB 30.426 30.426 29.806 0.620 RESID 84 (E): H 8.390 8.390 8.466 -0.076 RESID 85 (G): N 109.042 109.042 109.652 -0.610 RESID 85 (G): C 173.607 173.607 172.870 0.737 RESID 85 (G): CA 44.997 44.997 44.947 0.050 RESID 85 (G): H 8.220 8.220 7.747 0.473 RESID 86 (T): N 112.014 112.014 118.829 -6.815 RESID 86 (T): HA 4.792 4.792 4.336 0.456 RESID 86 (T): C 174.280 174.280 173.788 0.492 RESID 86 (T): CA 61.113 61.113 63.162 -2.049 RESID 86 (T): CB 71.532 71.532 69.056 2.476 RESID 86 (T): H 8.172 8.172 8.214 -0.042 RESID 87 (S): N 117.161 117.161 124.994 -7.833 RESID 87 (S): HA 4.744 4.744 4.814 -0.070 RESID 87 (S): C 172.956 172.956 173.307 -0.351 RESID 87 (S): CA 57.532 57.532 57.285 0.247 RESID 87 (S): CB 65.428 65.428 65.089 0.339 RESID 87 (S): H 8.782 8.782 9.255 -0.473 RESID 88 (T): N 116.763 116.763 116.737 0.026 RESID 88 (T): HA 5.151 5.151 4.597 0.554 RESID 88 (T): C 173.650 173.650 173.876 -0.226 RESID 88 (T): CA 61.439 61.439 61.339 0.100 RESID 88 (T): CB 71.125 71.125 69.321 1.804 RESID 88 (T): H 8.404 8.404 8.504 -0.100 RESID 89 (L): N 126.308 126.308 128.051 -1.743 RESID 89 (L): HA 4.612 4.612 4.670 -0.058 RESID 89 (L): C 174.171 174.171 175.280 -1.109 RESID 89 (L): CA 54.184 54.184 53.904 0.280 RESID 89 (L): CB 45.078 45.078 45.116 -0.038 RESID 89 (L): H 9.039 9.039 7.881 1.158 RESID 90 (N): N 120.749 120.749 120.891 -0.142 RESID 90 (N): HA 5.641 5.641 4.722 0.919 RESID 90 (N): C 174.757 174.757 174.613 0.144 RESID 90 (N): CA 53.381 53.381 53.062 0.319 RESID 90 (N): CB 40.764 40.764 38.945 1.819 RESID 90 (N): H 8.347 8.347 8.641 -0.294 RESID 91 (K): N 123.843 123.843 124.429 -0.586 RESID 91 (K): HA 4.696 4.696 4.722 -0.026 RESID 91 (K): C 173.629 173.629 174.622 -0.993 RESID 91 (K): CA 54.314 54.314 54.806 -0.492 RESID 91 (K): CB 36.531 36.531 36.633 -0.102 RESID 91 (K): H 9.087 9.087 8.755 0.332 RESID 92 (V): N 123.150 123.150 123.523 -0.373 RESID 92 (V): HA 5.103 5.103 5.269 -0.166 RESID 92 (V): C 175.517 175.517 174.378 1.139 RESID 92 (V): CA 61.683 61.683 59.880 1.803 RESID 92 (V): CB 31.973 31.973 34.015 -2.042 RESID 92 (V): H 8.479 8.479 8.569 -0.090 RESID 93 (I): N 120.433 120.433 125.690 -5.257 RESID 93 (I): HA 5.354 5.354 4.566 0.788 RESID 93 (I): C 174.215 174.215 173.291 0.924 RESID 93 (I): CA 59.262 59.262 59.457 -0.195 RESID 93 (I): CB 41.008 41.008 42.552 -1.544 RESID 93 (I): H 9.155 9.155 8.341 0.814 RESID 94 (F): N 122.349 122.349 125.522 -3.173 RESID 94 (F): HA 5.581 5.581 5.494 0.087 RESID 94 (F): C 173.042 173.042 174.603 -1.561 RESID 94 (F): CA 56.397 56.397 54.951 1.446 RESID 94 (F): CB 42.392 42.392 40.530 1.862 RESID 94 (F): H 9.002 9.002 8.589 0.413 RESID 95 (V): N 126.937 126.937 125.876 1.061 RESID 95 (V): HA 4.706 4.706 4.991 -0.285 RESID 95 (V): C 174.128 174.128 174.621 -0.493 RESID 95 (V): CA 60.508 60.508 60.550 -0.042 RESID 95 (V): CB 35.554 35.554 33.868 1.686 RESID 95 (V): H 8.978 8.978 9.208 -0.230 RESID 96 (Q): N 124.946 124.946 125.914 -0.968 RESID 96 (Q): HA 4.732 4.732 4.050 0.682 RESID 96 (Q): C 172.912 172.912 175.104 -2.192 RESID 96 (Q): CA 55.421 55.421 54.415 1.006 RESID 96 (Q): CB 31.403 31.403 28.524 2.879 RESID 96 (Q): H 8.516 8.516 8.481 0.035 RESID 97 (Y): N 129.236 129.236 126.845 2.391 RESID 97 (Y): HA 5.019 5.019 5.075 -0.056 RESID 97 (Y): C 174.844 174.844 174.677 0.167 RESID 97 (Y): CA 57.244 57.244 57.941 -0.697 RESID 97 (Y): CB 41.252 41.252 38.629 2.623 RESID 97 (Y): H 9.030 9.030 8.463 0.567 RESID 98 (C): N 127.084 127.084 122.422 4.662 RESID 98 (C): HA 4.732 4.732 4.733 -0.001 RESID 98 (C): CA 54.602 54.602 56.570 -1.968 RESID 98 (C): CB 29.042 29.042 31.105 -2.063 RESID 98 (C): H 8.227 8.227 9.136 -0.909 RESID 99 (P): HA 4.743 4.743 4.574 0.169 RESID 99 (P): C 177.492 177.492 176.602 0.890 RESID 99 (P): CA 62.579 62.579 62.721 -0.142 RESID 99 (P): CB 32.461 32.461 32.719 -0.258 RESID 100 (D): N 120.420 120.420 118.750 1.670 RESID 100 (D): HA 4.218 4.218 4.476 -0.258 RESID 100 (D): C 176.993 176.993 176.529 0.464 RESID 100 (D): CA 57.369 57.369 55.560 1.809 RESID 100 (D): CB 40.682 40.682 40.681 0.000 RESID 100 (D): H 8.584 8.584 8.653 -0.069 RESID 101 (N): N 112.580 112.580 117.053 -4.473 RESID 101 (N): HA 4.791 4.791 4.620 0.171 RESID 101 (N): C 175.256 175.256 174.693 0.563 RESID 101 (N): CA 52.784 52.784 53.197 -0.413 RESID 101 (N): CB 38.078 38.078 37.999 0.079 RESID 101 (N): H 8.055 8.055 8.033 0.022 RESID 102 (A): N 123.140 123.140 124.385 -1.245 RESID 102 (A): HA 4.541 4.541 4.419 0.122 RESID 102 (A): CA 51.547 51.547 50.344 1.203 RESID 102 (A): CB 17.402 17.402 18.607 -1.205 RESID 102 (A): H 7.207 7.207 7.249 -0.042 RESID 103 (P): HA 4.432 4.432 4.404 0.028 RESID 103 (P): C 178.208 178.208 177.400 0.808 RESID 103 (P): CA 63.148 63.148 62.697 0.452 RESID 103 (P): CB 32.380 32.380 32.176 0.204 RESID 104 (V): N 125.953 125.953 125.624 0.329 RESID 104 (V): HA 3.596 3.596 3.628 -0.032 RESID 104 (V): C 177.210 177.210 178.062 -0.852 RESID 104 (V): CA 66.893 66.893 66.787 0.106 RESID 104 (V): CB 31.973 31.973 31.748 0.225 RESID 104 (V): H 8.747 8.747 8.606 0.141 RESID 105 (R): N 118.556 118.556 120.297 -1.741 RESID 105 (R): HA 4.085 4.085 4.187 -0.102 RESID 105 (R): C 179.185 179.185 178.765 0.420 RESID 105 (R): CA 59.648 59.648 59.350 0.298 RESID 105 (R): CB 29.694 29.694 29.362 0.332 RESID 105 (R): H 8.866 8.866 8.444 0.422 RESID 106 (R): N 118.188 118.188 119.424 -1.236 RESID 106 (R): HA 4.218 4.218 4.081 0.137 RESID 106 (R): C 177.991 177.991 178.716 -0.725 RESID 106 (R): CA 58.579 58.579 59.379 -0.800 RESID 106 (R): CB 30.101 30.101 29.830 0.271 RESID 106 (R): H 7.140 7.140 8.351 -1.211 RESID 107 (R): N 119.484 119.484 120.353 -0.869 RESID 107 (R): HA 4.015 4.015 4.075 -0.060 RESID 107 (R): C 179.424 179.424 178.631 0.793 RESID 107 (R): CA 60.625 60.625 58.868 1.757 RESID 107 (R): CB 30.263 30.263 29.654 0.609 RESID 107 (R): H 8.246 8.246 8.592 -0.346 RESID 108 (M): N 117.193 117.193 119.789 -2.596 RESID 108 (M): HA 4.218 4.218 4.265 -0.047 RESID 108 (M): C 178.968 178.968 178.415 0.553 RESID 108 (M): CA 58.671 58.671 57.858 0.812 RESID 108 (M): CB 32.380 32.380 32.048 0.332 RESID 108 (M): H 8.599 8.599 8.276 0.323 RESID 109 (L): N 123.421 123.421 120.117 3.304 RESID 109 (L): HA 4.194 4.194 3.844 0.350 RESID 109 (L): C 180.444 180.444 179.052 1.392 RESID 109 (L): CA 58.183 58.183 58.164 0.019 RESID 109 (L): CB 42.392 42.392 41.299 1.093 RESID 109 (L): H 7.924 7.924 8.085 -0.161 RESID 110 (Y): N 120.798 120.798 120.492 0.306 RESID 110 (Y): HA 4.193 4.193 4.176 0.017 RESID 110 (Y): C 180.574 180.574 178.247 2.327 RESID 110 (Y): CA 61.602 61.602 61.453 0.149 RESID 110 (Y): CB 37.833 37.833 38.509 -0.676 RESID 110 (Y): H 8.761 8.761 8.335 0.426 RESID 111 (A): N 123.703 123.703 121.282 2.421 RESID 111 (A): HA 4.362 4.362 4.032 0.330 RESID 111 (A): C 180.314 180.314 179.838 0.476 RESID 111 (A): CA 55.660 55.660 55.053 0.607 RESID 111 (A): CB 18.461 18.461 18.034 0.427 RESID 111 (A): H 8.668 8.668 8.499 0.169 RESID 112 (S): N 112.404 112.404 112.992 -0.588 RESID 112 (S): HA 4.360 4.360 4.245 0.115 RESID 112 (S): C 176.949 176.949 175.402 1.547 RESID 112 (S): CA 60.869 60.869 61.365 -0.496 RESID 112 (S): CB 63.474 63.474 63.028 0.446 RESID 112 (S): H 8.532 8.532 8.332 0.200 RESID 113 (S): N 115.828 115.828 116.872 -1.044 RESID 113 (S): HA 4.552 4.552 4.210 0.342 RESID 113 (S): C 173.390 173.390 175.287 -1.897 RESID 113 (S): CA 60.218 60.218 60.841 -0.623 RESID 113 (S): CB 63.393 63.393 62.804 0.589 RESID 113 (S): H 7.607 7.607 7.457 0.150 RESID 114 (V): N 119.484 119.484 121.750 -2.266 RESID 114 (V): HA 3.357 3.357 3.432 -0.075 RESID 114 (V): C 176.016 176.016 177.125 -1.109 RESID 114 (V): CA 64.614 64.614 67.269 -2.655 RESID 114 (V): CB 31.891 31.891 31.425 0.466 RESID 114 (V): H 6.999 6.999 7.134 -0.135 RESID 115 (R): N 121.686 121.686 118.809 2.877 RESID 115 (R): HA 3.700 3.700 3.875 -0.175 RESID 115 (R): C 178.360 178.360 177.721 0.639 RESID 115 (R): CA 59.892 59.892 59.131 0.761 RESID 115 (R): CB 29.205 29.205 29.555 -0.350 RESID 115 (R): H 7.740 7.740 8.461 -0.721 RESID 116 (A): N 121.346 121.346 121.071 0.275 RESID 116 (A): HA 4.039 4.039 4.098 -0.059 RESID 116 (A): C 180.335 180.335 179.652 0.683 RESID 116 (A): CA 54.764 54.764 54.720 0.044 RESID 116 (A): CB 17.891 17.891 18.189 -0.298 RESID 116 (A): H 7.737 7.737 7.365 0.372 RESID 117 (L): N 119.203 119.203 115.375 3.828 RESID 117 (L): HA 3.655 3.655 3.904 -0.249 RESID 117 (L): C 177.449 177.449 178.679 -1.230 RESID 117 (L): CA 57.857 57.857 57.021 0.836 RESID 117 (L): CB 41.578 41.578 40.107 1.471 RESID 117 (L): H 6.785 6.785 7.774 -0.989 RESID 118 (K): N 114.804 114.804 120.277 -5.473 RESID 118 (K): HA 4.362 4.362 4.212 0.150 RESID 118 (K): C 178.686 178.686 178.595 0.091 RESID 118 (K): CA 59.974 59.974 60.078 -0.104 RESID 118 (K): CB 32.461 32.461 32.119 0.342 RESID 118 (K): H 8.132 8.132 7.395 0.737 RESID 119 (A): N 119.833 119.833 120.092 -0.259 RESID 119 (A): HA 4.157 4.157 4.150 0.007 RESID 119 (A): C 180.183 180.183 179.769 0.414 RESID 119 (A): CA 54.439 54.439 54.667 -0.228 RESID 119 (A): CB 18.379 18.379 18.264 0.115 RESID 119 (A): H 8.068 8.068 7.516 0.552 RESID 120 (S): N 112.312 112.312 115.019 -2.707 RESID 120 (S): HA 4.073 4.073 4.236 -0.163 RESID 120 (S): C 175.799 175.799 175.932 -0.133 RESID 120 (S): CA 61.602 61.602 60.675 0.927 RESID 120 (S): CB 63.555 63.555 63.077 0.478 RESID 120 (S): H 7.713 7.713 7.837 -0.124 RESID 121 (L): N 116.812 116.812 119.660 -2.848 RESID 121 (L): HA 4.085 4.085 4.147 -0.062 RESID 121 (L): C 176.125 176.125 176.715 -0.590 RESID 121 (L): CA 55.904 55.904 54.416 1.488 RESID 121 (L): CB 41.252 41.252 42.633 -1.381 RESID 121 (L): H 7.272 7.272 7.519 -0.247 RESID 122 (G): N 108.734 108.734 105.263 3.471 RESID 122 (G): C 176.754 176.754 174.929 1.825 RESID 122 (G): CA 47.276 47.276 45.158 2.118 RESID 122 (G): H 7.377 7.377 7.580 -0.203 RESID 123 (L): N 116.950 116.950 120.909 -3.959 RESID 123 (L): HA 4.145 4.145 4.338 -0.193 RESID 123 (L): C 178.187 178.187 177.823 0.364 RESID 123 (L): CA 53.950 53.950 54.083 -0.133 RESID 123 (L): CB 41.903 41.903 40.485 1.418 RESID 123 (L): H 8.201 8.201 7.818 0.383 RESID 124 (E): N 120.328 120.328 120.216 0.112 RESID 124 (E): HA 3.704 3.704 4.065 -0.361 RESID 124 (E): C 176.970 176.970 177.198 -0.228 RESID 124 (E): CA 60.462 60.462 58.943 1.519 RESID 124 (E): CB 29.205 29.205 28.847 0.358 RESID 124 (E): H 9.213 9.213 8.554 0.659 RESID 125 (S): N 110.938 110.938 114.667 -3.729 RESID 125 (S): HA 4.456 4.456 4.518 -0.062 RESID 125 (S): C 174.475 174.475 174.349 0.126 RESID 125 (S): CA 58.590 58.590 58.646 -0.056 RESID 125 (S): CB 63.555 63.555 64.015 -0.460 RESID 125 (S): H 8.308 8.308 8.082 0.226 RESID 126 (L): N 121.193 121.193 120.577 0.616 RESID 126 (L): HA 4.469 4.469 4.720 -0.251 RESID 126 (L): C 177.774 177.774 175.888 1.886 RESID 126 (L): CA 54.927 54.927 53.395 1.532 RESID 126 (L): CB 42.066 42.066 44.113 -2.047 RESID 126 (L): H 7.178 7.178 7.366 -0.188 RESID 127 (F): N 125.109 125.109 119.339 5.770 RESID 127 (F): HA 4.348 4.348 4.535 -0.187 RESID 127 (F): C 173.542 173.542 175.299 -1.757 RESID 127 (F): CA 59.816 59.816 59.168 0.648 RESID 127 (F): CB 39.950 39.950 40.460 -0.510 RESID 127 (F): H 9.050 9.050 9.108 -0.058 RESID 128 (Q): N 125.953 125.953 122.371 3.582 RESID 128 (Q): HA 5.510 5.510 5.405 0.105 RESID 128 (Q): C 174.736 174.736 174.765 -0.029 RESID 128 (Q): CA 53.532 53.532 54.637 -1.105 RESID 128 (Q): CB 31.973 31.973 31.385 0.588 RESID 128 (Q): H 7.618 7.618 8.506 -0.888 RESID 129 (V): N 123.703 123.703 124.872 -1.169 RESID 129 (V): HA 4.075 4.075 4.405 -0.330 RESID 129 (V): C 174.736 174.736 174.588 0.148 RESID 129 (V): CA 61.439 61.439 60.595 0.844 RESID 129 (V): CB 34.984 34.984 35.370 -0.386 RESID 129 (V): H 8.948 8.948 9.320 -0.372 RESID 130 (Q): N 129.187 129.187 124.937 4.250 RESID 130 (Q): HA 4.731 4.731 4.527 0.204 RESID 130 (Q): C 173.780 173.780 174.235 -0.455 RESID 130 (Q): CA 55.009 55.009 54.353 0.656 RESID 130 (Q): CB 28.391 28.391 29.444 -1.053 RESID 130 (Q): H 8.988 8.988 8.514 0.474 RESID 131 (A): N 127.359 127.359 128.420 -1.061 RESID 131 (A): HA 4.816 4.816 4.942 -0.126 RESID 131 (A): C 174.909 174.909 176.308 -1.399 RESID 131 (A): CA 50.765 50.765 50.206 0.559 RESID 131 (A): CB 23.751 23.751 22.053 1.698 RESID 131 (A): H 8.663 8.663 8.705 -0.042 RESID 132 (S): N 116.281 116.281 119.800 -3.519 RESID 132 (S): HA 4.085 4.085 4.690 -0.605 RESID 132 (S): C 172.087 172.087 174.567 -2.480 RESID 132 (S): CA 57.667 57.667 59.851 -2.184 RESID 132 (S): CB 65.916 65.916 64.028 1.888 RESID 132 (S): H 9.369 9.369 9.466 -0.097 RESID 133 (E): N 119.487 119.487 117.386 2.101 RESID 133 (E): HA 4.827 4.827 4.491 0.336 RESID 133 (E): C 177.666 177.666 176.783 0.883 RESID 133 (E): CA 54.998 54.998 55.358 -0.360 RESID 133 (E): CB 33.112 33.112 30.986 2.126 RESID 133 (E): H 7.739 7.739 7.770 -0.031 RESID 134 (M): N 122.237 122.237 116.801 5.436 RESID 134 (M): HA 4.529 4.529 4.296 0.233 RESID 134 (M): C 180.856 180.856 177.096 3.760 RESID 134 (M): CA 56.593 56.593 58.377 -1.784 RESID 134 (M): CB 29.042 29.042 32.815 -3.772 RESID 134 (M): H 9.143 9.143 8.445 0.698 RESID 135 (S): N 116.214 116.214 111.856 4.358 RESID 135 (S): HA 4.205 4.205 4.299 -0.094 RESID 135 (S): C 176.993 176.993 176.344 0.649 RESID 135 (S): CA 61.216 61.216 60.513 0.703 RESID 135 (S): CB 62.253 62.253 63.771 -1.518 RESID 135 (S): H 8.659 8.659 8.764 -0.105 RESID 136 (D): N 122.296 122.296 122.099 0.197 RESID 136 (D): HA 4.553 4.553 4.608 -0.055 RESID 136 (D): C 175.647 175.647 177.345 -1.698 RESID 136 (D): CA 56.881 56.881 55.520 1.361 RESID 136 (D): CB 41.659 41.659 41.119 0.540 RESID 136 (D): H 7.861 7.861 7.731 0.130 RESID 137 (L): N 113.859 113.859 114.170 -0.311 RESID 137 (L): HA 4.517 4.517 4.632 -0.115 RESID 137 (L): C 176.038 176.038 176.529 -0.491 RESID 137 (L): CA 53.218 53.218 54.629 -1.411 RESID 137 (L): CB 41.822 41.822 41.376 0.446 RESID 137 (L): H 7.617 7.617 7.427 0.190 RESID 138 (D): N 119.906 119.906 121.390 -1.484 RESID 138 (D): HA 4.325 4.325 4.501 -0.176 RESID 138 (D): C 175.842 175.842 177.440 -1.598 RESID 138 (D): CA 55.985 55.985 54.730 1.255 RESID 138 (D): CB 43.287 43.287 42.880 0.407 RESID 138 (D): H 7.119 7.119 7.404 -0.285 RESID 139 (E): N 128.062 128.062 125.524 2.538 RESID 139 (E): HA 3.309 3.309 3.990 -0.681 RESID 139 (E): C 177.275 177.275 177.863 -0.588 RESID 139 (E): CA 60.299 60.299 58.967 1.332 RESID 139 (E): CB 30.508 30.508 29.223 1.285 RESID 139 (E): H 8.943 8.943 8.867 0.076 RESID 140 (K): N 115.993 115.993 118.964 -2.971 RESID 140 (K): HA 3.894 3.894 3.989 -0.095 RESID 140 (K): C 179.771 179.771 179.126 0.645 RESID 140 (K): CA 59.555 59.555 58.870 0.685 RESID 140 (K): CB 31.973 31.973 31.992 -0.019 RESID 140 (K): H 8.243 8.243 8.732 -0.489 RESID 141 (S): N 116.877 116.877 115.087 1.790 RESID 141 (S): HA 4.184 4.184 4.549 -0.365 RESID 141 (S): C 175.973 175.973 176.048 -0.075 RESID 141 (S): CA 61.737 61.737 60.773 0.964 RESID 141 (S): CB 62.986 62.986 64.673 -1.687 RESID 141 (S): H 7.856 7.856 7.992 -0.136 RESID 142 (V): N 121.874 121.874 122.253 -0.379 RESID 142 (V): HA 3.776 3.776 3.684 0.092 RESID 142 (V): C 178.165 178.165 177.567 0.598 RESID 142 (V): CA 66.730 66.730 67.045 -0.315 RESID 142 (V): CB 32.380 32.380 31.082 1.298 RESID 142 (V): H 8.476 8.476 7.575 0.901 RESID 143 (K): N 116.141 116.141 119.837 -3.696 RESID 143 (K): HA 3.619 3.619 4.037 -0.418 RESID 143 (K): C 178.512 178.512 179.171 -0.659 RESID 143 (K): CA 61.276 61.276 59.251 2.025 RESID 143 (K): CB 32.136 32.136 31.960 0.176 RESID 143 (K): H 8.157 8.157 7.582 0.575 RESID 144 (S): N 113.862 113.862 114.743 -0.881 RESID 144 (S): HA 4.158 4.158 4.150 0.008 RESID 144 (S): C 177.340 177.340 176.227 1.113 RESID 144 (S): CA 61.769 61.769 62.246 -0.477 RESID 144 (S): CB 62.986 62.986 63.027 -0.041 RESID 144 (S): H 7.754 7.754 7.803 -0.049 RESID 145 (D): N 123.316 123.316 122.521 0.795 RESID 145 (D): HA 4.408 4.408 4.386 0.022 RESID 145 (D): C 178.708 178.708 178.094 0.614 RESID 145 (D): CA 57.369 57.369 57.237 0.132 RESID 145 (D): CB 40.194 40.194 41.148 -0.954 RESID 145 (D): H 8.172 8.172 8.070 0.102 RESID 146 (L): N 121.453 121.453 116.844 4.609 RESID 146 (L): HA 3.058 3.058 4.079 -1.021 RESID 146 (L): C 178.447 178.447 178.214 0.233 RESID 146 (L): CA 57.369 57.369 57.113 0.256 RESID 146 (L): CB 42.636 42.636 41.321 1.315 RESID 146 (L): H 8.186 8.186 7.534 0.652 RESID 147 (M): N 115.468 115.468 116.959 -1.491 RESID 147 (M): HA 4.314 4.314 4.039 0.275 RESID 147 (M): C 177.839 177.839 177.970 -0.131 RESID 147 (M): CA 56.311 56.311 58.879 -2.568 RESID 147 (M): CB 31.891 31.891 32.692 -0.801 RESID 147 (M): H 7.622 7.622 7.650 -0.028 RESID 148 (S): N 115.203 115.203 113.894 1.309 RESID 148 (S): HA 4.338 4.338 4.353 -0.015 RESID 148 (S): C 174.953 174.953 175.854 -0.901 RESID 148 (S): CA 60.137 60.137 60.211 -0.074 RESID 148 (S): CB 63.637 63.637 63.583 0.054 RESID 148 (S): H 7.836 7.836 7.668 0.168 RESID 149 (N): N 119.635 119.635 118.957 0.678 RESID 149 (N): HA 4.683 4.683 4.664 0.019 RESID 149 (N): C 174.953 174.953 176.185 -1.232 RESID 149 (N): CA 54.439 54.439 53.219 1.220 RESID 149 (N): CB 39.706 39.706 37.701 2.005 RESID 149 (N): H 8.040 8.040 8.080 -0.040 RESID 150 (Q): N 118.805 118.805 117.761 1.044 RESID 150 (Q): HA 4.313 4.313 3.949 0.364 RESID 150 (Q): C 175.365 175.365 175.675 -0.310 RESID 150 (Q): CA 55.823 55.823 59.017 -3.194 RESID 150 (Q): CB 29.287 29.287 29.287 -0.000 RESID 150 (Q): H 8.041 8.041 7.642 0.399 RESID 151 (R): N 122.082 122.082 114.158 7.924 RESID 151 (R): HA 4.362 4.362 4.670 -0.308 RESID 151 (R): C 175.213 175.213 174.015 1.198 RESID 151 (R): CA 56.332 56.332 55.867 0.465 RESID 151 (R): CB 30.426 30.426 31.020 -0.594 RESID 151 (R): H 8.221 8.221 7.643 0.578 N HA C CA CB H RESID 3 (S): 3.575 -0.311 0.073 1.250 -0.640 0.544 RESID 4 (G): 3.742 ----- -0.453 0.005 ----- -0.004 RESID 5 (V): -2.770 -0.090 -0.181 0.665 0.309 0.013 RESID 6 (K): -4.556 0.040 0.161 -0.524 0.554 0.098 RESID 7 (V): 4.398 -0.331 0.898 2.075 -1.173 0.729 RESID 8 (D): 5.659 -0.472 0.502 3.875 2.316 0.735 RESID 9 (P): ----- 0.142 -0.355 0.461 0.149 ----- RESID 10 (S): -1.435 -0.019 1.082 -0.336 -0.042 0.139 RESID 11 (C): 2.148 -0.358 -0.353 1.081 0.263 0.158 RESID 12 (K): -1.921 -0.154 -0.718 0.768 0.489 -0.220 RESID 13 (N): -1.678 -0.006 -0.069 -0.088 -0.106 -0.896 RESID 14 (A): -1.302 0.073 0.296 1.216 -0.279 0.331 RESID 15 (Y): -1.859 -0.166 0.101 0.978 0.907 0.434 RESID 16 (D): 1.840 -0.062 0.866 0.510 -0.068 0.487 RESID 17 (L): 0.750 -0.373 -0.534 0.361 0.479 0.024 RESID 18 (L): 4.224 -0.554 -2.548 1.917 2.502 -0.065 RESID 19 (H): -2.451 -0.779 -1.951 0.000 -0.020 0.264 RESID 20 (N): -4.845 0.296 -0.067 -1.302 0.187 0.371 RESID 21 (K): -3.373 0.101 -0.426 -0.128 0.298 -0.977 RESID 22 (H): -0.600 0.280 -0.162 0.063 -2.674 -0.738 RESID 23 (Q): -1.782 0.030 -0.482 -0.779 1.278 -0.135 RESID 24 (H): -3.266 -0.608 1.009 -1.887 0.086 -0.782 RESID 25 (S): 1.341 -0.232 -0.019 0.326 -0.836 -1.205 RESID 26 (Y): -8.058 0.549 -1.263 -0.970 -0.305 -1.239 RESID 27 (I): -0.634 -0.460 0.480 1.257 1.389 0.951 RESID 28 (I): 1.013 0.060 0.339 1.133 -0.176 0.131 RESID 29 (F): -1.567 0.092 -0.863 0.040 1.109 0.592 RESID 30 (K): -3.885 0.166 -0.994 -0.114 0.335 -0.107 RESID 31 (I): -2.559 0.460 0.204 0.612 -0.257 -0.690 RESID 32 (D): 0.666 -0.516 ----- 0.443 -6.576 0.564 RESID 33 (K): ----- 0.244 -1.746 -0.904 -3.239 ----- RESID 34 (N): -5.548 0.128 -0.872 -1.042 1.415 -0.273 RESID 35 (D): -2.351 ----- 0.841 1.128 1.566 0.285 RESID 36 (T): ----- 0.561 2.545 -0.151 4.217 ----- RESID 37 (A): -3.049 0.012 -0.689 0.508 -0.090 -0.951 RESID 38 (I): -4.918 -0.203 -1.152 -0.561 1.092 0.473 RESID 39 (V): -8.003 0.016 0.899 -0.030 -1.129 0.453 RESID 40 (V): -2.192 -0.631 -0.178 0.197 0.922 -0.442 RESID 41 (E): 2.886 -0.052 -0.689 -0.279 1.827 0.132 RESID 42 (K): -2.362 0.064 -0.196 -0.433 1.500 -0.074 RESID 43 (V): -3.597 -0.141 -0.034 0.005 -1.259 -0.132 RESID 44 (G): -3.697 ----- 0.728 -0.546 ----- -1.379 RESID 45 (E): -2.263 -0.008 -3.083 0.877 0.381 0.129 RESID 48 (A): 1.285 -0.325 1.012 1.794 -1.728 0.173 RESID 49 (P): ----- -0.018 0.241 0.569 -0.352 ----- RESID 50 (Y): 10.603 0.077 0.614 1.944 1.180 0.301 RESID 51 (A): -4.525 0.321 0.919 0.800 1.492 1.377 RESID 52 (E): -0.844 0.001 -0.493 0.136 0.329 -0.031 RESID 53 (F): 0.605 -1.222 -1.766 -0.463 -2.366 -0.498 RESID 54 (V): -2.431 -0.986 -0.592 0.356 -0.189 -0.681 RESID 55 (E): -0.821 -0.168 -0.218 -0.329 0.415 -0.468 RESID 56 (E): 0.926 -0.168 1.394 0.196 -0.428 0.438 RESID 57 (M): 0.299 -0.464 0.109 -0.551 -2.765 0.776 RESID 58 (K): -1.372 -0.209 -0.184 0.211 0.351 -0.003 RESID 59 (K): -2.551 -0.158 0.179 0.066 0.943 -0.881 RESID 60 (L): -1.398 -0.066 0.604 0.012 0.602 0.135 RESID 61 (V): -10.791 0.844 -0.551 -4.958 0.798 -0.014 RESID 62 (E): 3.949 0.017 -0.658 0.565 -0.256 -0.727 RESID 63 (D): 0.843 -0.142 1.356 0.547 -1.712 0.849 RESID 64 (G): 0.288 ----- 0.452 1.002 ----- 0.614 RESID 65 (K): -7.563 -0.310 1.082 1.115 1.436 -0.208 RESID 66 (E): -4.545 -0.224 -1.165 0.346 0.638 -0.798 RESID 67 (C): -6.094 -0.880 1.857 0.942 -0.869 -0.824 RESID 68 (R): -1.737 -0.561 1.831 0.286 -0.407 -0.885 RESID 69 (Y): -7.254 0.494 0.795 -3.051 -0.924 -1.158 RESID 70 (A): -3.142 0.193 -1.028 1.693 1.054 0.711 RESID 71 (A): -6.069 0.169 -0.027 0.172 -0.511 0.559 RESID 72 (V): -2.975 -0.577 -0.627 1.344 -0.334 0.661 RESID 73 (D): -2.146 -0.420 0.881 1.050 -1.214 0.114 RESID 74 (V): 2.573 -0.409 0.523 2.487 -2.567 0.178 RESID 75 (E): -1.469 0.163 0.618 0.405 2.981 -0.099 RESID 76 (V): -2.622 0.163 -0.896 -0.629 1.418 0.905 RESID 77 (T): -1.770 -0.332 -0.384 0.540 1.164 -0.047 RESID 78 (V): -1.068 -0.051 1.120 0.187 0.066 0.079 RESID 79 (Q): 1.810 -0.728 0.736 0.915 -0.239 0.073 RESID 80 (R): 0.503 -0.454 0.962 2.641 -1.861 0.107 RESID 81 (Q): 1.713 0.012 0.308 -1.059 0.571 -0.128 RESID 82 (G): 2.469 ----- 0.505 1.026 ----- 0.135 RESID 83 (A): 0.441 -0.218 1.489 0.520 -0.207 0.458 RESID 84 (E): -0.213 0.050 0.681 0.221 0.620 -0.076 RESID 85 (G): -0.610 ----- 0.737 0.050 ----- 0.473 RESID 86 (T): -6.815 0.456 0.492 -2.049 2.476 -0.042 RESID 87 (S): -7.833 -0.070 -0.351 0.247 0.339 -0.473 RESID 88 (T): 0.026 0.554 -0.226 0.100 1.804 -0.100 RESID 89 (L): -1.743 -0.058 -1.109 0.280 -0.038 1.158 RESID 90 (N): -0.142 0.919 0.144 0.319 1.819 -0.294 RESID 91 (K): -0.586 -0.026 -0.993 -0.492 -0.102 0.332 RESID 92 (V): -0.373 -0.166 1.139 1.803 -2.042 -0.090 RESID 93 (I): -5.257 0.788 0.924 -0.195 -1.544 0.814 RESID 94 (F): -3.173 0.087 -1.561 1.446 1.862 0.413 RESID 95 (V): 1.061 -0.285 -0.493 -0.042 1.686 -0.230 RESID 96 (Q): -0.968 0.682 -2.192 1.006 2.879 0.035 RESID 97 (Y): 2.391 -0.056 0.167 -0.697 2.623 0.567 RESID 98 (C): 4.662 -0.001 ----- -1.968 -2.063 -0.909 RESID 99 (P): ----- 0.169 0.890 -0.142 -0.258 ----- RESID 100 (D): 1.670 -0.258 0.464 1.809 0.000 -0.069 RESID 101 (N): -4.473 0.171 0.563 -0.413 0.079 0.022 RESID 102 (A): -1.245 0.122 ----- 1.203 -1.205 -0.042 RESID 103 (P): ----- 0.028 0.808 0.452 0.204 ----- RESID 104 (V): 0.329 -0.032 -0.852 0.106 0.225 0.141 RESID 105 (R): -1.741 -0.102 0.420 0.298 0.332 0.422 RESID 106 (R): -1.236 0.137 -0.725 -0.800 0.271 -1.211 RESID 107 (R): -0.869 -0.060 0.793 1.757 0.609 -0.346 RESID 108 (M): -2.596 -0.047 0.553 0.812 0.332 0.323 RESID 109 (L): 3.304 0.350 1.392 0.019 1.093 -0.161 RESID 110 (Y): 0.306 0.017 2.327 0.149 -0.676 0.426 RESID 111 (A): 2.421 0.330 0.476 0.607 0.427 0.169 RESID 112 (S): -0.588 0.115 1.547 -0.496 0.446 0.200 RESID 113 (S): -1.044 0.342 -1.897 -0.623 0.589 0.150 RESID 114 (V): -2.266 -0.075 -1.109 -2.655 0.466 -0.135 RESID 115 (R): 2.877 -0.175 0.639 0.761 -0.350 -0.721 RESID 116 (A): 0.275 -0.059 0.683 0.044 -0.298 0.372 RESID 117 (L): 3.828 -0.249 -1.230 0.836 1.471 -0.989 RESID 118 (K): -5.473 0.150 0.091 -0.104 0.342 0.737 RESID 119 (A): -0.259 0.007 0.414 -0.228 0.115 0.552 RESID 120 (S): -2.707 -0.163 -0.133 0.927 0.478 -0.124 RESID 121 (L): -2.848 -0.062 -0.590 1.488 -1.381 -0.247 RESID 122 (G): 3.471 ----- 1.825 2.118 ----- -0.203 RESID 123 (L): -3.959 -0.193 0.364 -0.133 1.418 0.383 RESID 124 (E): 0.112 -0.361 -0.228 1.519 0.358 0.659 RESID 125 (S): -3.729 -0.062 0.126 -0.056 -0.460 0.226 RESID 126 (L): 0.616 -0.251 1.886 1.532 -2.047 -0.188 RESID 127 (F): 5.770 -0.187 -1.757 0.648 -0.510 -0.058 RESID 128 (Q): 3.582 0.105 -0.029 -1.105 0.588 -0.888 RESID 129 (V): -1.169 -0.330 0.148 0.844 -0.386 -0.372 RESID 130 (Q): 4.250 0.204 -0.455 0.656 -1.053 0.474 RESID 131 (A): -1.061 -0.126 -1.399 0.559 1.698 -0.042 RESID 132 (S): -3.519 -0.605 -2.480 -2.184 1.888 -0.097 RESID 133 (E): 2.101 0.336 0.883 -0.360 2.126 -0.031 RESID 134 (M): 5.436 0.233 3.760 -1.784 -3.772 0.698 RESID 135 (S): 4.358 -0.094 0.649 0.703 -1.518 -0.105 RESID 136 (D): 0.197 -0.055 -1.698 1.361 0.540 0.130 RESID 137 (L): -0.311 -0.115 -0.491 -1.411 0.446 0.190 RESID 138 (D): -1.484 -0.176 -1.598 1.255 0.407 -0.285 RESID 139 (E): 2.538 -0.681 -0.588 1.332 1.285 0.076 RESID 140 (K): -2.971 -0.095 0.645 0.685 -0.019 -0.489 RESID 141 (S): 1.790 -0.365 -0.075 0.964 -1.687 -0.136 RESID 142 (V): -0.379 0.092 0.598 -0.315 1.298 0.901 RESID 143 (K): -3.696 -0.418 -0.659 2.025 0.176 0.575 RESID 144 (S): -0.881 0.008 1.113 -0.477 -0.041 -0.049 RESID 145 (D): 0.795 0.022 0.614 0.132 -0.954 0.102 RESID 146 (L): 4.609 -1.021 0.233 0.256 1.315 0.652 RESID 147 (M): -1.491 0.275 -0.131 -2.568 -0.801 -0.028 RESID 148 (S): 1.309 -0.015 -0.901 -0.074 0.054 0.168 RESID 149 (N): 0.678 0.019 -1.232 1.220 2.005 -0.040 RESID 150 (Q): 1.044 0.364 -0.310 -3.194 -0.000 0.399 RESID 151 (R): 7.924 -0.308 1.198 0.465 -0.594 0.578 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 142 Average Difference: 0.734 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 153 Average Difference: 0.070 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 145 Average Difference: -0.046 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 148 Average Difference: -0.237 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 142 Average Difference: -0.125 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 142 Average Difference: -0.025 +/- 0.530 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 126.398 -0.243 RESID 2 (A): HA 4.342 4.342 4.718 -0.376 RESID 2 (A): C 177.458 177.458 175.299 2.159 RESID 2 (A): CA 52.816 52.816 52.208 0.608 RESID 2 (A): CB 19.437 19.437 20.648 -1.210 RESID 2 (A): H 8.404 8.404 7.774 0.630 RESID 3 (S): N 115.406 115.406 113.829 1.577 RESID 3 (S): HA 4.409 4.409 4.643 -0.234 RESID 3 (S): C 174.739 174.739 174.897 -0.158 RESID 3 (S): CA 58.346 58.346 58.135 0.211 RESID 3 (S): CB 64.207 64.207 64.095 0.112 RESID 3 (S): H 8.283 8.283 8.317 -0.034 RESID 4 (G): N 110.853 110.853 109.300 1.553 RESID 4 (G): C 173.502 173.502 173.925 -0.423 RESID 4 (G): CA 45.078 45.078 44.834 0.244 RESID 4 (G): H 8.358 8.358 8.406 -0.048 RESID 5 (V): N 119.781 119.781 119.127 0.654 RESID 5 (V): HA 3.883 3.883 4.148 -0.265 RESID 5 (V): C 175.390 175.390 174.902 0.488 RESID 5 (V): CA 62.518 62.518 60.727 1.791 RESID 5 (V): CB 32.705 32.705 33.429 -0.724 RESID 5 (V): H 7.836 7.836 7.519 0.317 RESID 6 (K): N 124.873 124.873 126.747 -1.874 RESID 6 (K): HA 4.469 4.469 4.527 -0.058 RESID 6 (K): C 175.278 175.278 175.634 -0.356 RESID 6 (K): CA 54.927 54.927 53.879 1.048 RESID 6 (K): CB 34.577 34.577 34.225 0.352 RESID 6 (K): H 7.988 7.988 8.411 -0.423 RESID 7 (V): N 122.213 122.213 117.885 4.328 RESID 7 (V): HA 3.883 3.883 4.074 -0.191 RESID 7 (V): C 175.756 175.756 175.023 0.733 RESID 7 (V): CA 62.334 62.334 60.990 1.344 RESID 7 (V): CB 32.054 32.054 32.257 -0.203 RESID 7 (V): H 8.757 8.757 8.110 0.647 RESID 8 (D): N 131.718 131.718 126.775 4.943 RESID 8 (D): HA 4.673 4.673 5.061 -0.388 RESID 8 (D): C 176.237 176.237 175.437 0.800 RESID 8 (D): CA 54.439 54.439 50.856 3.583 RESID 8 (D): CB 44.590 44.590 44.197 0.393 RESID 8 (D): H 8.820 8.820 8.281 0.539 RESID 9 (P): HA 4.384 4.384 4.317 0.067 RESID 9 (P): C 177.535 177.535 178.501 -0.966 RESID 9 (P): CA 65.509 65.509 64.817 0.692 RESID 9 (P): CB 32.054 32.054 32.100 -0.046 RESID 10 (S): N 113.842 113.842 115.642 -1.800 RESID 10 (S): HA 4.265 4.265 4.378 -0.113 RESID 10 (S): C 177.666 177.666 176.742 0.924 RESID 10 (S): CA 61.541 61.541 62.396 -0.855 RESID 10 (S): CB 62.660 62.660 63.024 -0.364 RESID 10 (S): H 8.811 8.811 9.201 -0.390 RESID 11 (C): N 121.231 121.231 119.700 1.531 RESID 11 (C): HA 4.146 4.146 4.587 -0.441 RESID 11 (C): C 176.211 176.211 176.874 -0.663 RESID 11 (C): CA 62.986 62.986 60.661 2.325 RESID 11 (C): CB 27.496 27.496 28.122 -0.626 RESID 11 (C): H 8.459 8.459 7.866 0.593 RESID 12 (K): N 119.862 119.862 122.234 -2.372 RESID 12 (K): HA 3.946 3.946 4.102 -0.156 RESID 12 (K): C 177.687 177.687 178.510 -0.823 RESID 12 (K): CA 59.241 59.241 58.848 0.393 RESID 12 (K): CB 32.461 32.461 31.892 0.569 RESID 12 (K): H 7.615 7.615 7.974 -0.359 RESID 13 (N): N 116.871 116.871 118.546 -1.675 RESID 13 (N): HA 4.468 4.468 4.784 -0.316 RESID 13 (N): C 177.297 177.297 177.409 -0.112 RESID 13 (N): CA 56.637 56.637 56.521 0.116 RESID 13 (N): CB 38.485 38.485 38.621 -0.136 RESID 13 (N): H 7.489 7.489 8.395 -0.906 RESID 14 (A): N 119.990 119.990 121.949 -1.959 RESID 14 (A): HA 4.241 4.241 4.272 -0.031 RESID 14 (A): C 179.077 179.077 179.188 -0.111 RESID 14 (A): CA 55.578 55.578 54.803 0.774 RESID 14 (A): CB 18.461 18.461 18.367 0.094 RESID 14 (A): H 8.054 8.054 8.023 0.031 RESID 15 (Y): N 118.280 118.280 119.649 -1.369 RESID 15 (Y): HA 4.051 4.051 4.323 -0.272 RESID 15 (Y): C 177.123 177.123 177.400 -0.277 RESID 15 (Y): CA 62.741 62.741 61.786 0.955 RESID 15 (Y): CB 39.461 39.461 39.066 0.395 RESID 15 (Y): H 8.380 8.380 7.952 0.428 RESID 16 (D): N 121.008 121.008 121.109 -0.101 RESID 16 (D): HA 4.302 4.302 4.435 -0.133 RESID 16 (D): C 179.185 179.185 178.730 0.455 RESID 16 (D): CA 58.102 58.102 58.156 -0.054 RESID 16 (D): CB 40.357 40.357 40.466 -0.109 RESID 16 (D): H 8.722 8.722 8.779 -0.057 RESID 17 (L): N 119.368 119.368 118.120 1.248 RESID 17 (L): HA 3.867 3.867 3.970 -0.102 RESID 17 (L): C 178.708 178.708 179.116 -0.408 RESID 17 (L): CA 58.102 58.102 57.827 0.275 RESID 17 (L): CB 42.066 42.066 41.626 0.440 RESID 17 (L): H 7.477 7.477 8.014 -0.537 RESID 18 (L): N 121.503 121.503 115.304 6.199 RESID 18 (L): HA 4.098 4.098 4.167 -0.069 RESID 18 (L): C 176.580 176.580 178.767 -2.187 RESID 18 (L): CA 59.902 59.902 57.327 2.575 RESID 18 (L): CB 43.625 43.625 41.039 2.586 RESID 18 (L): H 7.762 7.762 7.520 0.242 RESID 19 (H): N 116.605 116.605 118.977 -2.372 RESID 19 (H): HA 3.741 3.741 4.204 -0.463 RESID 19 (H): C 174.627 174.627 176.058 -1.431 RESID 19 (H): CA 58.904 58.904 58.832 0.072 RESID 19 (H): CB 30.019 30.019 30.497 -0.478 RESID 19 (H): H 8.983 8.983 8.539 0.444 RESID 20 (N): N 112.497 112.497 116.753 -4.256 RESID 20 (N): HA 4.565 4.565 4.580 -0.015 RESID 20 (N): C 176.624 176.624 176.515 0.109 RESID 20 (N): CA 54.195 54.195 54.844 -0.650 RESID 20 (N): CB 38.580 38.580 39.179 -0.599 RESID 20 (N): H 8.308 8.308 8.552 -0.244 RESID 21 (K): N 113.544 113.544 117.333 -3.789 RESID 21 (K): HA 4.408 4.408 4.305 0.103 RESID 21 (K): C 175.669 175.669 176.442 -0.773 RESID 21 (K): CA 55.291 55.291 55.952 -0.661 RESID 21 (K): CB 33.275 33.275 32.995 0.280 RESID 21 (K): H 6.621 6.621 7.751 -1.130 RESID 22 (H): N 115.701 115.701 117.119 -1.418 RESID 22 (H): HA 4.719 4.719 4.347 0.372 RESID 22 (H): C 174.670 174.670 174.957 -0.287 RESID 22 (H): CA 56.332 56.332 56.541 -0.209 RESID 22 (H): CB 25.721 25.721 27.661 -1.940 RESID 22 (H): H 6.838 6.838 7.958 -1.120 RESID 23 (Q): N 114.330 114.330 117.399 -3.069 RESID 23 (Q): HA 4.015 4.015 3.954 0.061 RESID 23 (Q): C 174.041 174.041 173.670 0.371 RESID 23 (Q): CA 56.311 56.311 57.325 -1.014 RESID 23 (Q): CB 30.685 30.685 29.052 1.633 RESID 23 (Q): H 8.028 8.028 7.557 0.471 RESID 24 (H): N 111.043 111.043 111.596 -0.553 RESID 24 (H): HA 4.146 4.146 4.773 -0.627 RESID 24 (H): C 175.083 175.083 174.169 0.914 RESID 24 (H): CA 53.305 53.305 53.626 -0.320 RESID 24 (H): CB 33.845 33.845 33.748 0.097 RESID 24 (H): H 6.670 6.670 7.200 -0.530 RESID 25 (S): N 115.307 115.307 114.429 0.878 RESID 25 (S): HA 4.600 4.600 4.351 0.249 RESID 25 (S): C 173.368 173.368 173.036 0.332 RESID 25 (S): CA 59.648 59.648 60.051 -0.403 RESID 25 (S): CB 64.532 64.532 65.244 -0.712 RESID 25 (S): H 7.591 7.591 7.959 -0.368 RESID 26 (Y): N 111.318 111.318 115.585 -4.267 RESID 26 (Y): HA 5.354 5.354 5.573 -0.219 RESID 26 (Y): C 173.411 173.411 173.087 0.324 RESID 26 (Y): CA 56.392 56.392 55.406 0.987 RESID 26 (Y): CB 41.008 41.008 41.432 -0.424 RESID 26 (Y): H 6.635 6.635 7.092 -0.457 RESID 27 (I): N 119.710 119.710 120.734 -1.024 RESID 27 (I): HA 4.529 4.529 4.966 -0.437 RESID 27 (I): C 174.323 174.323 173.535 0.788 RESID 27 (I): CA 60.706 60.706 59.056 1.650 RESID 27 (I): CB 44.020 44.020 41.997 2.023 RESID 27 (I): H 9.191 9.191 9.197 -0.006 RESID 28 (I): N 125.249 125.249 127.003 -1.754 RESID 28 (I): HA 4.804 4.804 4.767 0.037 RESID 28 (I): C 174.757 174.757 174.811 -0.054 RESID 28 (I): CA 60.951 60.951 60.214 0.737 RESID 28 (I): CB 40.113 40.113 39.699 0.414 RESID 28 (I): H 9.049 9.049 9.120 -0.071 RESID 29 (F): N 126.153 126.153 126.782 -0.629 RESID 29 (F): HA 5.725 5.725 5.610 0.115 RESID 29 (F): C 174.193 174.193 174.759 -0.566 RESID 29 (F): CA 55.823 55.823 56.149 -0.326 RESID 29 (F): CB 42.880 42.880 42.241 0.639 RESID 29 (F): H 9.514 9.514 9.663 -0.149 RESID 30 (K): N 116.531 116.531 118.585 -2.054 RESID 30 (K): HA 5.151 5.151 4.948 0.203 RESID 30 (K): C 173.411 173.411 174.486 -1.075 RESID 30 (K): CA 54.276 54.276 54.897 -0.621 RESID 30 (K): CB 37.182 37.182 36.153 1.029 RESID 30 (K): H 8.950 8.950 9.373 -0.423 RESID 31 (I): N 120.757 120.757 123.840 -3.083 RESID 31 (I): HA 4.684 4.684 4.910 -0.226 RESID 31 (I): C 174.714 174.714 174.641 0.073 RESID 31 (I): CA 61.846 61.846 60.583 1.263 RESID 31 (I): CB 37.508 37.508 38.868 -1.360 RESID 31 (I): H 8.256 8.256 8.779 -0.523 RESID 32 (D): N 130.811 130.811 128.948 1.863 RESID 32 (D): HA 4.445 4.445 4.980 -0.535 RESID 32 (D): CA 53.663 53.663 53.248 0.415 RESID 32 (D): CB 37.489 37.489 43.835 -6.346 RESID 32 (D): H 9.441 9.441 8.851 0.590 RESID 33 (K): HA 4.314 4.314 3.940 0.374 RESID 33 (K): C 174.759 174.759 175.737 -0.978 RESID 33 (K): CA 56.230 56.230 57.006 -0.776 RESID 33 (K): CB 29.205 29.205 31.925 -2.720 RESID 34 (N): N 117.759 117.759 120.178 -2.419 RESID 34 (N): HA 4.684 4.684 4.565 0.119 RESID 34 (N): C 174.736 174.736 175.841 -1.105 RESID 34 (N): CA 54.151 54.151 54.780 -0.629 RESID 34 (N): CB 39.624 39.624 38.258 1.366 RESID 34 (N): H 8.573 8.573 8.806 -0.233 RESID 35 (D): N 115.713 115.713 117.809 -2.096 RESID 35 (D): C 175.586 175.586 175.317 0.269 RESID 35 (D): CA 54.043 54.043 54.136 -0.094 RESID 35 (D): CB 42.091 42.091 40.708 1.383 RESID 35 (D): H 8.134 8.134 7.987 0.147 RESID 36 (T): HA 4.565 4.565 3.882 0.683 RESID 36 (T): C 175.517 175.517 172.864 2.653 RESID 36 (T): CA 62.579 62.579 62.795 -0.216 RESID 36 (T): CB 71.858 71.858 66.792 5.066 RESID 37 (A): N 124.761 124.761 126.390 -1.629 RESID 37 (A): HA 5.498 5.498 5.667 -0.169 RESID 37 (A): C 175.300 175.300 175.486 -0.186 RESID 37 (A): CA 51.481 51.481 50.370 1.111 RESID 37 (A): CB 22.612 22.612 23.302 -0.690 RESID 37 (A): H 8.054 8.054 7.934 0.120 RESID 38 (I): N 121.171 121.171 120.935 0.236 RESID 38 (I): HA 4.667 4.667 4.719 -0.052 RESID 38 (I): C 174.301 174.301 175.064 -0.763 RESID 38 (I): CA 61.439 61.439 61.384 0.055 RESID 38 (I): CB 39.217 39.217 38.454 0.763 RESID 38 (I): H 8.623 8.623 8.114 0.509 RESID 39 (V): N 118.121 118.121 127.427 -9.306 RESID 39 (V): HA 4.673 4.673 4.617 0.056 RESID 39 (V): C 174.974 174.974 174.103 0.871 RESID 39 (V): CA 59.078 59.078 58.714 0.364 RESID 39 (V): CB 35.473 35.473 36.414 -0.941 RESID 39 (V): H 9.083 9.083 9.104 -0.021 RESID 40 (V): N 121.315 121.315 123.931 -2.616 RESID 40 (V): HA 3.788 3.788 4.141 -0.353 RESID 40 (V): C 175.300 175.300 175.594 -0.294 RESID 40 (V): CA 63.800 63.800 63.983 -0.183 RESID 40 (V): CB 32.624 32.624 31.415 1.209 RESID 40 (V): H 8.345 8.345 8.677 -0.332 RESID 41 (E): N 130.920 130.920 128.468 2.452 RESID 41 (E): HA 4.409 4.409 4.412 -0.003 RESID 41 (E): C 175.647 175.647 176.378 -0.731 RESID 41 (E): CA 57.206 57.206 57.614 -0.407 RESID 41 (E): CB 33.517 33.517 31.617 1.900 RESID 41 (E): H 9.388 9.388 9.139 0.249 RESID 42 (K): N 115.836 115.836 119.236 -3.400 RESID 42 (K): HA 4.654 4.654 4.489 0.165 RESID 42 (K): C 173.715 173.715 173.612 0.103 RESID 42 (K): CA 54.520 54.520 55.400 -0.880 RESID 42 (K): CB 36.857 36.857 35.763 1.094 RESID 42 (K): H 7.523 7.523 7.721 -0.198 RESID 43 (V): N 118.472 118.472 124.986 -6.514 RESID 43 (V): HA 4.445 4.445 4.697 -0.252 RESID 43 (V): C 174.931 174.931 174.727 0.204 RESID 43 (V): CA 59.648 59.648 59.587 0.060 RESID 43 (V): CB 34.170 34.170 34.877 -0.707 RESID 43 (V): H 8.315 8.315 8.405 -0.090 RESID 44 (G): N 112.479 112.479 113.427 -0.948 RESID 44 (G): C 174.149 174.149 172.751 1.398 RESID 44 (G): CA 43.384 43.384 43.330 0.055 RESID 44 (G): H 7.953 7.953 8.808 -0.855 RESID 45 (E): N 122.999 122.999 122.703 0.296 RESID 45 (E): HA 4.419 4.419 4.215 0.204 RESID 45 (E): C 175.365 175.365 178.328 -2.963 RESID 45 (E): CA 56.392 56.392 56.477 -0.085 RESID 45 (E): CB 30.670 30.670 30.864 -0.194 RESID 45 (E): H 8.949 8.949 8.537 0.412 RESID 48 (A): N 124.687 124.687 123.810 0.877 RESID 48 (A): HA 4.421 4.421 4.416 0.005 RESID 48 (A): C 176.210 176.210 175.441 0.769 RESID 48 (A): CA 51.508 51.508 50.595 0.913 RESID 48 (A): CB 17.647 17.647 18.212 -0.565 RESID 48 (A): H 7.627 7.627 7.363 0.264 RESID 49 (P): HA 4.649 4.649 4.551 0.098 RESID 49 (P): C 177.535 177.535 177.067 0.468 RESID 49 (P): CA 62.497 62.497 61.831 0.666 RESID 49 (P): CB 32.136 32.136 32.716 -0.580 RESID 50 (Y): N 127.091 127.091 121.131 5.960 RESID 50 (Y): HA 4.061 4.061 4.265 -0.204 RESID 50 (Y): C 177.427 177.427 178.172 -0.745 RESID 50 (Y): CA 62.660 62.660 61.726 0.934 RESID 50 (Y): CB 38.240 38.240 37.184 1.056 RESID 50 (Y): H 9.065 9.065 8.525 0.539 RESID 51 (A): N 117.547 117.547 122.174 -4.627 RESID 51 (A): HA 4.075 4.075 4.090 -0.015 RESID 51 (A): C 179.836 179.836 179.622 0.214 RESID 51 (A): CA 55.009 55.009 55.390 -0.381 RESID 51 (A): CB 19.030 19.030 18.126 0.904 RESID 51 (A): H 8.910 8.910 8.536 0.374 RESID 52 (E): N 117.688 117.688 119.376 -1.688 RESID 52 (E): HA 4.026 4.026 4.101 -0.075 RESID 52 (E): C 177.970 177.970 178.751 -0.781 RESID 52 (E): CA 59.241 59.241 59.420 -0.179 RESID 52 (E): CB 29.775 29.775 29.491 0.284 RESID 52 (E): H 7.708 7.708 8.634 -0.926 RESID 53 (F): N 120.303 120.303 120.348 -0.045 RESID 53 (F): HA 2.974 2.974 4.019 -1.045 RESID 53 (F): C 175.582 175.582 177.498 -1.916 RESID 53 (F): CA 59.892 59.892 60.933 -1.041 RESID 53 (F): CB 36.694 36.694 38.698 -2.004 RESID 53 (F): H 6.778 6.778 7.664 -0.886 RESID 54 (V): N 117.631 117.631 119.153 -1.522 RESID 54 (V): HA 2.351 2.351 3.337 -0.986 RESID 54 (V): C 177.101 177.101 178.191 -1.090 RESID 54 (V): CA 66.893 66.893 66.409 0.484 RESID 54 (V): CB 31.484 31.484 30.902 0.582 RESID 54 (V): H 7.104 7.104 8.403 -1.299 RESID 55 (E): N 118.253 118.253 119.812 -1.559 RESID 55 (E): HA 3.740 3.740 3.924 -0.184 RESID 55 (E): C 178.859 178.859 179.174 -0.315 RESID 55 (E): CA 58.916 58.916 59.900 -0.984 RESID 55 (E): CB 29.287 29.287 29.343 -0.056 RESID 55 (E): H 7.592 7.592 8.494 -0.902 RESID 56 (E): N 118.908 118.908 118.961 -0.053 RESID 56 (E): HA 3.847 3.847 4.043 -0.196 RESID 56 (E): C 179.272 179.272 178.722 0.550 RESID 56 (E): CA 58.834 58.834 59.093 -0.259 RESID 56 (E): CB 28.635 28.635 29.210 -0.575 RESID 56 (E): H 8.002 8.002 8.326 -0.324 RESID 57 (M): N 117.937 117.937 118.490 -0.553 RESID 57 (M): HA 3.799 3.799 4.177 -0.378 RESID 57 (M): C 177.514 177.514 177.658 -0.144 RESID 57 (M): CA 57.044 57.044 56.704 0.340 RESID 57 (M): CB 30.263 30.263 31.976 -1.713 RESID 57 (M): H 7.838 7.838 7.180 0.658 RESID 58 (K): N 119.343 119.343 120.779 -1.436 RESID 58 (K): HA 3.619 3.619 3.874 -0.255 RESID 58 (K): C 178.339 178.339 178.766 -0.427 RESID 58 (K): CA 60.218 60.218 59.656 0.562 RESID 58 (K): CB 32.787 32.787 32.226 0.561 RESID 58 (K): H 8.341 8.341 8.300 0.041 RESID 59 (K): N 114.611 114.611 115.739 -1.128 RESID 59 (K): HA 3.894 3.894 4.475 -0.581 RESID 59 (K): C 178.404 178.404 178.318 0.086 RESID 59 (K): CA 58.916 58.916 58.534 0.382 RESID 59 (K): CB 32.787 32.787 31.768 1.019 RESID 59 (K): H 7.126 7.126 8.097 -0.971 RESID 60 (L): N 117.334 117.334 118.961 -1.627 RESID 60 (L): HA 4.134 4.134 4.173 -0.039 RESID 60 (L): C 179.619 179.619 179.185 0.434 RESID 60 (L): CA 56.718 56.718 57.055 -0.337 RESID 60 (L): CB 43.124 43.124 42.242 0.882 RESID 60 (L): H 7.343 7.343 7.245 0.098 RESID 61 (V): N 108.515 108.515 119.016 -10.501 RESID 61 (V): HA 4.444 4.444 3.636 0.808 RESID 61 (V): C 177.753 177.753 177.723 0.030 RESID 61 (V): CA 61.113 61.113 65.263 -4.150 RESID 61 (V): CB 31.973 31.973 30.698 1.275 RESID 61 (V): H 7.730 7.730 7.727 0.003 RESID 62 (E): N 123.907 123.907 118.508 5.399 RESID 62 (E): HA 4.026 4.026 4.040 -0.014 RESID 62 (E): C 176.602 176.602 177.644 -1.042 RESID 62 (E): CA 59.241 59.241 58.464 0.777 RESID 62 (E): CB 29.205 29.205 29.229 -0.024 RESID 62 (E): H 7.583 7.583 7.609 -0.026 RESID 63 (D): N 118.203 118.203 117.332 0.871 RESID 63 (D): HA 4.374 4.374 4.533 -0.159 RESID 63 (D): C 177.557 177.557 176.958 0.599 RESID 63 (D): CA 54.927 54.927 54.321 0.606 RESID 63 (D): CB 40.031 40.031 41.799 -1.768 RESID 63 (D): H 8.584 8.584 7.724 0.860 RESID 64 (G): N 107.534 107.534 108.461 -0.927 RESID 64 (G): C 173.281 173.281 174.685 -1.404 RESID 64 (G): CA 46.317 46.317 45.099 1.218 RESID 64 (G): H 8.036 8.036 7.496 0.540 RESID 65 (K): N 115.632 115.632 123.405 -7.773 RESID 65 (K): HA 4.206 4.206 4.382 -0.176 RESID 65 (K): C 176.233 176.233 175.850 0.383 RESID 65 (K): CA 56.473 56.473 55.595 0.878 RESID 65 (K): CB 34.051 34.051 32.142 1.909 RESID 65 (K): H 8.197 8.197 8.525 -0.328 RESID 66 (E): N 118.786 118.786 120.079 -1.293 RESID 66 (E): HA 4.254 4.254 4.392 -0.138 RESID 66 (E): C 174.063 174.063 175.446 -1.383 RESID 66 (E): CA 55.823 55.823 55.793 0.030 RESID 66 (E): CB 33.031 33.031 30.381 2.650 RESID 66 (E): H 7.775 7.775 8.265 -0.490 RESID 67 (C): N 114.372 114.372 119.130 -4.758 RESID 67 (C): HA 4.206 4.206 4.618 -0.412 RESID 67 (C): C 175.517 175.517 173.062 2.455 RESID 67 (C): CA 56.431 56.431 56.845 -0.414 RESID 67 (C): CB 29.465 29.465 30.797 -1.333 RESID 67 (C): H 7.586 7.586 8.391 -0.805 RESID 68 (R): N 117.544 117.544 119.213 -1.669 RESID 68 (R): HA 4.406 4.406 4.862 -0.456 RESID 68 (R): C 176.624 176.624 175.269 1.355 RESID 68 (R): CA 55.334 55.334 53.949 1.385 RESID 68 (R): CB 32.376 32.376 33.678 -1.302 RESID 68 (R): H 7.682 7.682 8.600 -0.918 RESID 69 (Y): N 115.996 115.996 124.570 -8.574 RESID 69 (Y): HA 5.819 5.819 4.962 0.857 RESID 69 (Y): C 175.300 175.300 173.612 1.688 RESID 69 (Y): CA 54.379 54.379 57.329 -2.950 RESID 69 (Y): CB 41.998 41.998 41.541 0.457 RESID 69 (Y): H 8.139 8.139 9.057 -0.918 RESID 70 (A): N 121.451 121.451 129.269 -7.818 RESID 70 (A): HA 5.736 5.736 5.421 0.315 RESID 70 (A): C 174.367 174.367 175.087 -0.720 RESID 70 (A): CA 52.458 52.458 50.063 2.395 RESID 70 (A): CB 24.158 24.158 22.928 1.230 RESID 70 (A): H 9.334 9.334 8.578 0.756 RESID 71 (A): N 121.815 121.815 126.843 -5.028 RESID 71 (A): HA 5.868 5.868 5.801 0.067 RESID 71 (A): C 175.495 175.495 175.282 0.213 RESID 71 (A): CA 51.091 51.091 50.380 0.711 RESID 71 (A): CB 21.554 21.554 22.344 -0.790 RESID 71 (A): H 9.059 9.059 9.382 -0.323 RESID 72 (V): N 120.963 120.963 124.664 -3.701 RESID 72 (V): HA 4.505 4.505 4.603 -0.098 RESID 72 (V): C 173.194 173.194 173.779 -0.585 RESID 72 (V): CA 61.276 61.276 60.862 0.414 RESID 72 (V): CB 35.066 35.066 35.589 -0.523 RESID 72 (V): H 8.665 8.665 8.739 -0.074 RESID 73 (D): N 128.360 128.360 130.369 -2.009 RESID 73 (D): HA 4.971 4.971 5.382 -0.411 RESID 73 (D): C 175.256 175.256 173.854 1.402 RESID 73 (D): CA 53.891 53.891 52.752 1.139 RESID 73 (D): CB 41.659 41.659 44.064 -2.405 RESID 73 (D): H 8.896 8.896 8.958 -0.062 RESID 74 (V): N 127.568 127.568 123.039 4.529 RESID 74 (V): HA 4.194 4.194 4.531 -0.337 RESID 74 (V): C 173.846 173.846 173.803 0.043 RESID 74 (V): CA 61.846 61.846 59.584 2.262 RESID 74 (V): CB 33.682 33.682 35.239 -1.557 RESID 74 (V): H 9.232 9.232 7.915 1.317 RESID 75 (E): N 126.833 126.833 129.170 -2.337 RESID 75 (E): HA 4.839 4.839 4.671 0.168 RESID 75 (E): C 175.799 175.799 175.061 0.738 RESID 75 (E): CA 55.578 55.578 54.413 1.165 RESID 75 (E): CB 31.647 31.647 28.268 3.379 RESID 75 (E): H 8.560 8.560 8.560 -0.000 RESID 76 (V): N 123.421 123.421 126.611 -3.190 RESID 76 (V): HA 4.432 4.432 4.206 0.226 RESID 76 (V): C 174.562 174.562 176.118 -1.556 RESID 76 (V): CA 60.462 60.462 61.416 -0.954 RESID 76 (V): CB 34.822 34.822 31.971 2.851 RESID 76 (V): H 9.032 9.032 7.884 1.148 RESID 77 (T): N 120.606 120.606 122.932 -2.326 RESID 77 (T): HA 4.876 4.876 4.473 0.403 RESID 77 (T): C 173.998 173.998 173.499 0.499 RESID 77 (T): CA 62.172 62.172 62.279 -0.107 RESID 77 (T): CB 70.067 70.067 68.035 2.032 RESID 77 (T): H 8.402 8.402 8.512 -0.110 RESID 78 (V): N 122.942 122.942 127.310 -4.368 RESID 78 (V): HA 4.384 4.384 4.427 -0.043 RESID 78 (V): C 174.605 174.605 174.363 0.242 RESID 78 (V): CA 60.218 60.218 60.106 0.112 RESID 78 (V): CB 34.740 34.740 35.928 -1.188 RESID 78 (V): H 8.781 8.781 8.945 -0.164 RESID 79 (Q): N 123.562 123.562 124.175 -0.613 RESID 79 (Q): HA 4.380 4.380 4.885 -0.505 RESID 79 (Q): C 175.647 175.647 175.165 0.482 RESID 79 (Q): CA 55.578 55.578 55.777 -0.199 RESID 79 (Q): CB 29.531 29.531 28.909 0.622 RESID 79 (Q): H 8.527 8.527 8.560 -0.033 RESID 80 (R): N 125.030 125.030 123.674 1.356 RESID 80 (R): HA 4.277 4.277 4.688 -0.411 RESID 80 (R): C 175.864 175.864 174.992 0.872 RESID 80 (R): CA 55.904 55.904 53.261 2.643 RESID 80 (R): CB 31.322 31.322 32.970 -1.648 RESID 80 (R): H 8.516 8.516 7.997 0.519 RESID 81 (Q): N 122.473 122.473 119.584 2.889 RESID 81 (Q): HA 4.205 4.205 4.119 0.086 RESID 81 (Q): C 176.776 176.776 177.157 -0.381 RESID 81 (Q): CA 56.625 56.625 57.685 -1.060 RESID 81 (Q): CB 28.880 28.880 29.285 -0.406 RESID 81 (Q): H 8.609 8.609 8.748 -0.139 RESID 82 (G): N 112.685 112.685 110.035 2.650 RESID 82 (G): C 173.498 173.498 172.979 0.519 RESID 82 (G): CA 45.729 45.729 44.685 1.044 RESID 82 (G): H 8.766 8.766 8.608 0.158 RESID 83 (A): N 123.093 123.093 122.786 0.307 RESID 83 (A): HA 4.409 4.409 4.677 -0.268 RESID 83 (A): C 176.971 176.971 175.544 1.427 RESID 83 (A): CA 52.165 52.165 51.404 0.761 RESID 83 (A): CB 20.251 20.251 20.468 -0.217 RESID 83 (A): H 7.965 7.965 7.447 0.518 RESID 84 (E): N 118.929 118.929 118.144 0.785 RESID 84 (E): HA 4.254 4.254 4.289 -0.035 RESID 84 (E): C 176.928 176.928 176.277 0.651 RESID 84 (E): CA 57.044 57.044 56.673 0.371 RESID 84 (E): CB 30.426 30.426 29.890 0.536 RESID 84 (E): H 8.390 8.390 8.463 -0.073 RESID 85 (G): N 109.042 109.042 110.397 -1.355 RESID 85 (G): C 173.607 173.607 173.207 0.400 RESID 85 (G): CA 44.997 44.997 44.806 0.191 RESID 85 (G): H 8.220 8.220 7.900 0.320 RESID 86 (T): N 112.014 112.014 114.851 -2.837 RESID 86 (T): HA 4.792 4.792 4.183 0.609 RESID 86 (T): C 174.280 174.280 173.358 0.922 RESID 86 (T): CA 61.113 61.113 63.160 -2.047 RESID 86 (T): CB 71.532 71.532 67.911 3.621 RESID 86 (T): H 8.172 8.172 8.047 0.125 RESID 87 (S): N 117.161 117.161 122.339 -5.178 RESID 87 (S): HA 4.744 4.744 4.755 -0.011 RESID 87 (S): C 172.956 172.956 173.448 -0.492 RESID 87 (S): CA 57.532 57.532 56.662 0.870 RESID 87 (S): CB 65.428 65.428 64.330 1.098 RESID 87 (S): H 8.782 8.782 8.786 -0.004 RESID 88 (T): N 116.763 116.763 120.425 -3.662 RESID 88 (T): HA 5.151 5.151 4.818 0.333 RESID 88 (T): C 173.650 173.650 174.157 -0.507 RESID 88 (T): CA 61.439 61.439 60.932 0.507 RESID 88 (T): CB 71.125 71.125 69.215 1.911 RESID 88 (T): H 8.404 8.404 8.703 -0.299 RESID 89 (L): N 126.308 126.308 128.607 -2.299 RESID 89 (L): HA 4.612 4.612 4.548 0.064 RESID 89 (L): C 174.171 174.171 176.281 -2.110 RESID 89 (L): CA 54.184 54.184 53.931 0.253 RESID 89 (L): CB 45.078 45.078 43.123 1.955 RESID 89 (L): H 9.039 9.039 7.853 1.186 RESID 90 (N): N 120.749 120.749 124.739 -3.990 RESID 90 (N): HA 5.641 5.641 4.624 1.017 RESID 90 (N): C 174.757 174.757 174.299 0.458 RESID 90 (N): CA 53.381 53.381 54.379 -0.998 RESID 90 (N): CB 40.764 40.764 38.727 2.037 RESID 90 (N): H 8.347 8.347 8.891 -0.544 RESID 91 (K): N 123.843 123.843 126.987 -3.144 RESID 91 (K): HA 4.696 4.696 4.675 0.021 RESID 91 (K): C 173.629 173.629 174.955 -1.326 RESID 91 (K): CA 54.314 54.314 54.688 -0.374 RESID 91 (K): CB 36.531 36.531 34.557 1.974 RESID 91 (K): H 9.087 9.087 7.717 1.370 RESID 92 (V): N 123.150 123.150 126.851 -3.701 RESID 92 (V): HA 5.103 5.103 4.665 0.438 RESID 92 (V): C 175.517 175.517 174.658 0.859 RESID 92 (V): CA 61.683 61.683 61.293 0.390 RESID 92 (V): CB 31.973 31.973 33.511 -1.538 RESID 92 (V): H 8.479 8.479 8.757 -0.278 RESID 93 (I): N 120.433 120.433 127.744 -7.311 RESID 93 (I): HA 5.354 5.354 4.623 0.731 RESID 93 (I): C 174.215 174.215 173.668 0.547 RESID 93 (I): CA 59.262 59.262 58.658 0.604 RESID 93 (I): CB 41.008 41.008 42.099 -1.091 RESID 93 (I): H 9.155 9.155 8.767 0.388 RESID 94 (F): N 122.349 122.349 124.996 -2.647 RESID 94 (F): HA 5.581 5.581 5.270 0.311 RESID 94 (F): C 173.042 173.042 174.854 -1.812 RESID 94 (F): CA 56.397 56.397 55.406 0.991 RESID 94 (F): CB 42.392 42.392 40.189 2.203 RESID 94 (F): H 9.002 9.002 8.173 0.829 RESID 95 (V): N 126.937 126.937 124.547 2.390 RESID 95 (V): HA 4.706 4.706 4.683 0.023 RESID 95 (V): C 174.128 174.128 174.228 -0.100 RESID 95 (V): CA 60.508 60.508 60.646 -0.138 RESID 95 (V): CB 35.554 35.554 32.192 3.362 RESID 95 (V): H 8.978 8.978 9.294 -0.316 RESID 96 (Q): N 124.946 124.946 127.229 -2.283 RESID 96 (Q): HA 4.732 4.732 3.959 0.773 RESID 96 (Q): C 172.912 172.912 174.569 -1.657 RESID 96 (Q): CA 55.421 55.421 54.305 1.116 RESID 96 (Q): CB 31.403 31.403 29.734 1.669 RESID 96 (Q): H 8.516 8.516 8.551 -0.035 RESID 97 (Y): N 129.236 129.236 128.271 0.965 RESID 97 (Y): HA 5.019 5.019 5.262 -0.243 RESID 97 (Y): C 174.844 174.844 175.576 -0.732 RESID 97 (Y): CA 57.244 57.244 55.980 1.264 RESID 97 (Y): CB 41.252 41.252 37.451 3.801 RESID 97 (Y): H 9.030 9.030 8.063 0.967 RESID 98 (C): N 127.084 127.084 122.614 4.470 RESID 98 (C): HA 4.732 4.732 4.828 -0.096 RESID 98 (C): CA 54.602 54.602 54.620 -0.018 RESID 98 (C): CB 29.042 29.042 29.543 -0.501 RESID 98 (C): H 8.227 8.227 9.048 -0.821 RESID 99 (P): HA 4.743 4.743 4.528 0.215 RESID 99 (P): C 177.492 177.492 177.882 -0.390 RESID 99 (P): CA 62.579 62.579 62.644 -0.065 RESID 99 (P): CB 32.461 32.461 32.791 -0.330 RESID 100 (D): N 120.420 120.420 122.970 -2.550 RESID 100 (D): HA 4.218 4.218 4.313 -0.095 RESID 100 (D): C 176.993 176.993 176.467 0.526 RESID 100 (D): CA 57.369 57.369 56.456 0.913 RESID 100 (D): CB 40.682 40.682 40.998 -0.316 RESID 100 (D): H 8.584 8.584 8.673 -0.089 RESID 101 (N): N 112.580 112.580 116.163 -3.583 RESID 101 (N): HA 4.791 4.791 4.698 0.093 RESID 101 (N): C 175.256 175.256 174.291 0.965 RESID 101 (N): CA 52.784 52.784 52.342 0.442 RESID 101 (N): CB 38.078 38.078 38.525 -0.447 RESID 101 (N): H 8.055 8.055 8.117 -0.062 RESID 102 (A): N 123.140 123.140 124.659 -1.519 RESID 102 (A): HA 4.541 4.541 4.606 -0.065 RESID 102 (A): CA 51.547 51.547 50.134 1.413 RESID 102 (A): CB 17.402 17.402 18.626 -1.224 RESID 102 (A): H 7.207 7.207 7.411 -0.204 RESID 103 (P): HA 4.432 4.432 4.367 0.065 RESID 103 (P): C 178.208 178.208 177.750 0.458 RESID 103 (P): CA 63.148 63.148 63.384 -0.236 RESID 103 (P): CB 32.380 32.380 32.176 0.204 RESID 104 (V): N 125.953 125.953 125.804 0.149 RESID 104 (V): HA 3.596 3.596 3.582 0.014 RESID 104 (V): C 177.210 177.210 178.039 -0.829 RESID 104 (V): CA 66.893 66.893 67.124 -0.231 RESID 104 (V): CB 31.973 31.973 31.839 0.134 RESID 104 (V): H 8.747 8.747 8.487 0.260 RESID 105 (R): N 118.556 118.556 119.266 -0.710 RESID 105 (R): HA 4.085 4.085 4.145 -0.060 RESID 105 (R): C 179.185 179.185 179.096 0.089 RESID 105 (R): CA 59.648 59.648 59.136 0.512 RESID 105 (R): CB 29.694 29.694 28.924 0.770 RESID 105 (R): H 8.866 8.866 8.420 0.446 RESID 106 (R): N 118.188 118.188 119.377 -1.189 RESID 106 (R): HA 4.218 4.218 4.085 0.133 RESID 106 (R): C 177.991 177.991 178.391 -0.400 RESID 106 (R): CA 58.579 58.579 59.558 -0.979 RESID 106 (R): CB 30.101 30.101 29.967 0.134 RESID 106 (R): H 7.140 7.140 8.422 -1.282 RESID 107 (R): N 119.484 119.484 118.650 0.834 RESID 107 (R): HA 4.015 4.015 4.338 -0.323 RESID 107 (R): C 179.424 179.424 179.075 0.349 RESID 107 (R): CA 60.625 60.625 58.339 2.286 RESID 107 (R): CB 30.263 30.263 29.407 0.856 RESID 107 (R): H 8.246 8.246 7.826 0.420 RESID 108 (M): N 117.193 117.193 118.557 -1.364 RESID 108 (M): HA 4.218 4.218 4.284 -0.066 RESID 108 (M): C 178.968 178.968 177.156 1.812 RESID 108 (M): CA 58.671 58.671 59.019 -0.348 RESID 108 (M): CB 32.380 32.380 32.500 -0.120 RESID 108 (M): H 8.599 8.599 8.280 0.319 RESID 109 (L): N 123.421 123.421 119.078 4.343 RESID 109 (L): HA 4.194 4.194 3.982 0.212 RESID 109 (L): C 180.444 180.444 179.278 1.166 RESID 109 (L): CA 58.183 58.183 57.098 1.085 RESID 109 (L): CB 42.392 42.392 41.679 0.713 RESID 109 (L): H 7.924 7.924 7.601 0.323 RESID 110 (Y): N 120.798 120.798 121.117 -0.319 RESID 110 (Y): HA 4.193 4.193 4.101 0.092 RESID 110 (Y): C 180.574 180.574 178.014 2.560 RESID 110 (Y): CA 61.602 61.602 61.476 0.126 RESID 110 (Y): CB 37.833 37.833 38.433 -0.600 RESID 110 (Y): H 8.761 8.761 8.330 0.431 RESID 111 (A): N 123.703 123.703 118.763 4.940 RESID 111 (A): HA 4.362 4.362 4.047 0.315 RESID 111 (A): C 180.314 180.314 179.484 0.830 RESID 111 (A): CA 55.660 55.660 54.925 0.735 RESID 111 (A): CB 18.461 18.461 17.850 0.611 RESID 111 (A): H 8.668 8.668 8.404 0.264 RESID 112 (S): N 112.404 112.404 113.483 -1.079 RESID 112 (S): HA 4.360 4.360 4.418 -0.058 RESID 112 (S): C 176.949 176.949 175.677 1.272 RESID 112 (S): CA 60.869 60.869 60.573 0.296 RESID 112 (S): CB 63.474 63.474 63.356 0.118 RESID 112 (S): H 8.532 8.532 7.519 1.013 RESID 113 (S): N 115.828 115.828 116.273 -0.445 RESID 113 (S): HA 4.552 4.552 4.409 0.143 RESID 113 (S): C 173.390 173.390 175.299 -1.909 RESID 113 (S): CA 60.218 60.218 59.349 0.869 RESID 113 (S): CB 63.393 63.393 62.619 0.774 RESID 113 (S): H 7.607 7.607 7.591 0.016 RESID 114 (V): N 119.484 119.484 123.600 -4.116 RESID 114 (V): HA 3.357 3.357 3.165 0.192 RESID 114 (V): C 176.016 176.016 177.345 -1.329 RESID 114 (V): CA 64.614 64.614 66.713 -2.099 RESID 114 (V): CB 31.891 31.891 30.995 0.896 RESID 114 (V): H 6.999 6.999 7.172 -0.173 RESID 115 (R): N 121.686 121.686 119.016 2.670 RESID 115 (R): HA 3.700 3.700 3.787 -0.087 RESID 115 (R): C 178.360 178.360 177.728 0.632 RESID 115 (R): CA 59.892 59.892 59.305 0.587 RESID 115 (R): CB 29.205 29.205 29.531 -0.326 RESID 115 (R): H 7.740 7.740 8.410 -0.670 RESID 116 (A): N 121.346 121.346 121.099 0.247 RESID 116 (A): HA 4.039 4.039 4.040 -0.001 RESID 116 (A): C 180.335 180.335 179.499 0.836 RESID 116 (A): CA 54.764 54.764 54.700 0.064 RESID 116 (A): CB 17.891 17.891 18.122 -0.231 RESID 116 (A): H 7.737 7.737 7.274 0.463 RESID 117 (L): N 119.203 119.203 116.272 2.931 RESID 117 (L): HA 3.655 3.655 3.732 -0.077 RESID 117 (L): C 177.449 177.449 178.490 -1.041 RESID 117 (L): CA 57.857 57.857 57.474 0.383 RESID 117 (L): CB 41.578 41.578 40.367 1.211 RESID 117 (L): H 6.785 6.785 7.430 -0.645 RESID 118 (K): N 114.804 114.804 119.492 -4.688 RESID 118 (K): HA 4.362 4.362 3.931 0.431 RESID 118 (K): C 178.686 178.686 178.109 0.577 RESID 118 (K): CA 59.974 59.974 58.930 1.044 RESID 118 (K): CB 32.461 32.461 32.431 0.030 RESID 118 (K): H 8.132 8.132 7.737 0.395 RESID 119 (A): N 119.833 119.833 120.371 -0.538 RESID 119 (A): HA 4.157 4.157 4.415 -0.258 RESID 119 (A): C 180.183 180.183 180.467 -0.284 RESID 119 (A): CA 54.439 54.439 54.816 -0.377 RESID 119 (A): CB 18.379 18.379 18.219 0.160 RESID 119 (A): H 8.068 8.068 7.504 0.564 RESID 120 (S): N 112.312 112.312 115.131 -2.819 RESID 120 (S): HA 4.073 4.073 4.211 -0.138 RESID 120 (S): C 175.799 175.799 175.652 0.147 RESID 120 (S): CA 61.602 61.602 60.623 0.979 RESID 120 (S): CB 63.555 63.555 63.025 0.530 RESID 120 (S): H 7.713 7.713 8.193 -0.480 RESID 121 (L): N 116.812 116.812 118.075 -1.263 RESID 121 (L): HA 4.085 4.085 4.215 -0.130 RESID 121 (L): C 176.125 176.125 176.822 -0.697 RESID 121 (L): CA 55.904 55.904 54.118 1.786 RESID 121 (L): CB 41.252 41.252 42.015 -0.763 RESID 121 (L): H 7.272 7.272 7.278 -0.006 RESID 122 (G): N 108.734 108.734 106.953 1.781 RESID 122 (G): C 176.754 176.754 175.269 1.485 RESID 122 (G): CA 47.276 47.276 45.751 1.525 RESID 122 (G): H 7.377 7.377 7.384 -0.007 RESID 123 (L): N 116.950 116.950 119.483 -2.533 RESID 123 (L): HA 4.145 4.145 4.495 -0.350 RESID 123 (L): C 178.187 178.187 177.876 0.311 RESID 123 (L): CA 53.950 53.950 53.679 0.271 RESID 123 (L): CB 41.903 41.903 41.012 0.891 RESID 123 (L): H 8.201 8.201 7.470 0.731 RESID 124 (E): N 120.328 120.328 121.213 -0.885 RESID 124 (E): HA 3.704 3.704 3.986 -0.282 RESID 124 (E): C 176.970 176.970 178.067 -1.097 RESID 124 (E): CA 60.462 60.462 59.942 0.520 RESID 124 (E): CB 29.205 29.205 29.149 0.056 RESID 124 (E): H 9.213 9.213 8.776 0.437 RESID 125 (S): N 110.938 110.938 114.283 -3.345 RESID 125 (S): HA 4.456 4.456 4.506 -0.050 RESID 125 (S): C 174.475 174.475 173.995 0.480 RESID 125 (S): CA 58.590 58.590 58.307 0.283 RESID 125 (S): CB 63.555 63.555 63.142 0.413 RESID 125 (S): H 8.308 8.308 8.456 -0.148 RESID 126 (L): N 121.193 121.193 121.358 -0.165 RESID 126 (L): HA 4.469 4.469 4.616 -0.147 RESID 126 (L): C 177.774 177.774 175.649 2.125 RESID 126 (L): CA 54.927 54.927 54.142 0.785 RESID 126 (L): CB 42.066 42.066 43.479 -1.413 RESID 126 (L): H 7.178 7.178 7.397 -0.219 RESID 127 (F): N 125.109 125.109 119.527 5.582 RESID 127 (F): HA 4.348 4.348 4.811 -0.463 RESID 127 (F): C 173.542 173.542 174.239 -0.697 RESID 127 (F): CA 59.816 59.816 57.290 2.526 RESID 127 (F): CB 39.950 39.950 42.366 -2.416 RESID 127 (F): H 9.050 9.050 8.734 0.316 RESID 128 (Q): N 125.953 125.953 123.525 2.428 RESID 128 (Q): HA 5.510 5.510 5.008 0.502 RESID 128 (Q): C 174.736 174.736 173.727 1.009 RESID 128 (Q): CA 53.532 53.532 54.445 -0.913 RESID 128 (Q): CB 31.973 31.973 32.783 -0.810 RESID 128 (Q): H 7.618 7.618 7.648 -0.030 RESID 129 (V): N 123.703 123.703 125.049 -1.346 RESID 129 (V): HA 4.075 4.075 4.372 -0.297 RESID 129 (V): C 174.736 174.736 174.061 0.675 RESID 129 (V): CA 61.439 61.439 60.762 0.677 RESID 129 (V): CB 34.984 34.984 34.958 0.026 RESID 129 (V): H 8.948 8.948 9.275 -0.327 RESID 130 (Q): N 129.187 129.187 125.548 3.639 RESID 130 (Q): HA 4.731 4.731 4.936 -0.205 RESID 130 (Q): C 173.780 173.780 174.585 -0.805 RESID 130 (Q): CA 55.009 55.009 54.338 0.671 RESID 130 (Q): CB 28.391 28.391 30.523 -2.132 RESID 130 (Q): H 8.988 8.988 8.509 0.479 RESID 131 (A): N 127.359 127.359 126.173 1.186 RESID 131 (A): HA 4.816 4.816 4.854 -0.038 RESID 131 (A): C 174.909 174.909 175.889 -0.980 RESID 131 (A): CA 50.765 50.765 51.018 -0.253 RESID 131 (A): CB 23.751 23.751 22.876 0.875 RESID 131 (A): H 8.663 8.663 9.040 -0.377 RESID 132 (S): N 116.281 116.281 116.779 -0.498 RESID 132 (S): HA 4.085 4.085 4.963 -0.878 RESID 132 (S): C 172.087 172.087 174.938 -2.851 RESID 132 (S): CA 57.667 57.667 59.646 -1.979 RESID 132 (S): CB 65.916 65.916 65.834 0.082 RESID 132 (S): H 9.369 9.369 9.318 0.051 RESID 133 (E): N 119.487 119.487 118.461 1.026 RESID 133 (E): HA 4.827 4.827 4.644 0.183 RESID 133 (E): C 177.666 177.666 176.953 0.713 RESID 133 (E): CA 54.998 54.998 54.648 0.350 RESID 133 (E): CB 33.112 33.112 31.127 1.985 RESID 133 (E): H 7.739 7.739 8.654 -0.915 RESID 134 (M): N 122.237 122.237 117.345 4.892 RESID 134 (M): HA 4.529 4.529 4.145 0.384 RESID 134 (M): C 180.856 180.856 177.789 3.067 RESID 134 (M): CA 56.593 56.593 58.838 -2.245 RESID 134 (M): CB 29.042 29.042 32.690 -3.647 RESID 134 (M): H 9.143 9.143 8.581 0.562 RESID 135 (S): N 116.214 116.214 114.767 1.447 RESID 135 (S): HA 4.205 4.205 4.126 0.079 RESID 135 (S): C 176.993 176.993 175.546 1.447 RESID 135 (S): CA 61.216 61.216 61.841 -0.625 RESID 135 (S): CB 62.253 62.253 62.828 -0.575 RESID 135 (S): H 8.659 8.659 8.067 0.592 RESID 136 (D): N 122.296 122.296 121.282 1.014 RESID 136 (D): HA 4.553 4.553 4.637 -0.084 RESID 136 (D): C 175.647 175.647 177.587 -1.940 RESID 136 (D): CA 56.881 56.881 56.264 0.617 RESID 136 (D): CB 41.659 41.659 41.142 0.517 RESID 136 (D): H 7.861 7.861 7.636 0.225 RESID 137 (L): N 113.859 113.859 115.424 -1.565 RESID 137 (L): HA 4.517 4.517 4.568 -0.051 RESID 137 (L): C 176.038 176.038 177.169 -1.131 RESID 137 (L): CA 53.218 53.218 55.031 -1.813 RESID 137 (L): CB 41.822 41.822 42.025 -0.203 RESID 137 (L): H 7.617 7.617 7.270 0.347 RESID 138 (D): N 119.906 119.906 121.509 -1.603 RESID 138 (D): HA 4.325 4.325 4.498 -0.173 RESID 138 (D): C 175.842 175.842 177.227 -1.385 RESID 138 (D): CA 55.985 55.985 54.514 1.470 RESID 138 (D): CB 43.287 43.287 42.739 0.548 RESID 138 (D): H 7.119 7.119 7.553 -0.434 RESID 139 (E): N 128.062 128.062 126.177 1.885 RESID 139 (E): HA 3.309 3.309 3.913 -0.604 RESID 139 (E): C 177.275 177.275 177.404 -0.129 RESID 139 (E): CA 60.299 60.299 58.748 1.551 RESID 139 (E): CB 30.508 30.508 28.948 1.560 RESID 139 (E): H 8.943 8.943 8.848 0.095 RESID 140 (K): N 115.993 115.993 117.153 -1.160 RESID 140 (K): HA 3.894 3.894 3.995 -0.101 RESID 140 (K): C 179.771 179.771 178.188 1.583 RESID 140 (K): CA 59.555 59.555 58.515 1.040 RESID 140 (K): CB 31.973 31.973 31.809 0.164 RESID 140 (K): H 8.243 8.243 7.781 0.462 RESID 141 (S): N 116.877 116.877 114.771 2.106 RESID 141 (S): HA 4.184 4.184 4.590 -0.406 RESID 141 (S): C 175.973 175.973 176.012 -0.039 RESID 141 (S): CA 61.737 61.737 60.552 1.185 RESID 141 (S): CB 62.986 62.986 64.862 -1.876 RESID 141 (S): H 7.856 7.856 8.021 -0.165 RESID 142 (V): N 121.874 121.874 122.832 -0.958 RESID 142 (V): HA 3.776 3.776 3.653 0.123 RESID 142 (V): C 178.165 178.165 177.049 1.116 RESID 142 (V): CA 66.730 66.730 67.328 -0.598 RESID 142 (V): CB 32.380 32.380 31.395 0.985 RESID 142 (V): H 8.476 8.476 7.653 0.823 RESID 143 (K): N 116.141 116.141 120.006 -3.865 RESID 143 (K): HA 3.619 3.619 3.968 -0.349 RESID 143 (K): C 178.512 178.512 178.694 -0.182 RESID 143 (K): CA 61.276 61.276 59.647 1.629 RESID 143 (K): CB 32.136 32.136 31.895 0.241 RESID 143 (K): H 8.157 8.157 7.693 0.464 RESID 144 (S): N 113.862 113.862 114.800 -0.938 RESID 144 (S): HA 4.158 4.158 4.242 -0.084 RESID 144 (S): C 177.340 177.340 176.392 0.948 RESID 144 (S): CA 61.769 61.769 61.309 0.460 RESID 144 (S): CB 62.986 62.986 63.001 -0.015 RESID 144 (S): H 7.754 7.754 7.660 0.094 RESID 145 (D): N 123.316 123.316 123.414 -0.098 RESID 145 (D): HA 4.408 4.408 4.406 0.002 RESID 145 (D): C 178.708 178.708 178.252 0.456 RESID 145 (D): CA 57.369 57.369 57.247 0.122 RESID 145 (D): CB 40.194 40.194 40.915 -0.721 RESID 145 (D): H 8.172 8.172 8.259 -0.087 RESID 146 (L): N 121.453 121.453 116.887 4.566 RESID 146 (L): HA 3.058 3.058 4.347 -1.289 RESID 146 (L): C 178.447 178.447 178.254 0.193 RESID 146 (L): CA 57.369 57.369 57.517 -0.148 RESID 146 (L): CB 42.636 42.636 41.604 1.032 RESID 146 (L): H 8.186 8.186 8.141 0.045 RESID 147 (M): N 115.468 115.468 117.988 -2.520 RESID 147 (M): HA 4.314 4.314 4.066 0.248 RESID 147 (M): C 177.839 177.839 177.952 -0.113 RESID 147 (M): CA 56.311 56.311 57.096 -0.785 RESID 147 (M): CB 31.891 31.891 32.327 -0.436 RESID 147 (M): H 7.622 7.622 7.438 0.184 RESID 148 (S): N 115.203 115.203 115.841 -0.638 RESID 148 (S): HA 4.338 4.338 4.122 0.216 RESID 148 (S): C 174.953 174.953 176.473 -1.520 RESID 148 (S): CA 60.137 60.137 61.943 -1.806 RESID 148 (S): CB 63.637 63.637 63.097 0.540 RESID 148 (S): H 7.836 7.836 8.276 -0.440 RESID 149 (N): N 119.635 119.635 117.657 1.978 RESID 149 (N): HA 4.683 4.683 4.646 0.037 RESID 149 (N): C 174.953 174.953 176.695 -1.742 RESID 149 (N): CA 54.439 54.439 53.671 0.768 RESID 149 (N): CB 39.706 39.706 37.693 2.013 RESID 149 (N): H 8.040 8.040 8.170 -0.130 RESID 150 (Q): N 118.805 118.805 118.270 0.535 RESID 150 (Q): HA 4.313 4.313 3.972 0.341 RESID 150 (Q): C 175.365 175.365 175.761 -0.396 RESID 150 (Q): CA 55.823 55.823 58.693 -2.870 RESID 150 (Q): CB 29.287 29.287 29.468 -0.180 RESID 150 (Q): H 8.041 8.041 7.284 0.757 RESID 151 (R): N 122.082 122.082 113.666 8.416 RESID 151 (R): HA 4.362 4.362 4.526 -0.164 RESID 151 (R): C 175.213 175.213 174.071 1.142 RESID 151 (R): CA 56.332 56.332 56.043 0.289 RESID 151 (R): CB 30.426 30.426 29.651 0.775 RESID 151 (R): H 8.221 8.221 7.449 0.772 N HA C CA CB H RESID 3 (S): 1.577 -0.234 -0.158 0.211 0.112 -0.034 RESID 4 (G): 1.553 ----- -0.423 0.244 ----- -0.048 RESID 5 (V): 0.654 -0.265 0.488 1.791 -0.724 0.317 RESID 6 (K): -1.874 -0.058 -0.356 1.048 0.352 -0.423 RESID 7 (V): 4.328 -0.191 0.733 1.344 -0.203 0.647 RESID 8 (D): 4.943 -0.388 0.800 3.583 0.393 0.539 RESID 9 (P): ----- 0.067 -0.966 0.692 -0.046 ----- RESID 10 (S): -1.800 -0.113 0.924 -0.855 -0.364 -0.390 RESID 11 (C): 1.531 -0.441 -0.663 2.325 -0.626 0.593 RESID 12 (K): -2.372 -0.156 -0.823 0.393 0.569 -0.359 RESID 13 (N): -1.675 -0.316 -0.112 0.116 -0.136 -0.906 RESID 14 (A): -1.959 -0.031 -0.111 0.774 0.094 0.031 RESID 15 (Y): -1.369 -0.272 -0.277 0.955 0.395 0.428 RESID 16 (D): -0.101 -0.133 0.455 -0.054 -0.109 -0.057 RESID 17 (L): 1.248 -0.102 -0.408 0.275 0.440 -0.537 RESID 18 (L): 6.199 -0.069 -2.187 2.575 2.586 0.242 RESID 19 (H): -2.372 -0.463 -1.431 0.072 -0.478 0.444 RESID 20 (N): -4.256 -0.015 0.109 -0.650 -0.599 -0.244 RESID 21 (K): -3.789 0.103 -0.773 -0.661 0.280 -1.130 RESID 22 (H): -1.418 0.372 -0.287 -0.209 -1.940 -1.120 RESID 23 (Q): -3.069 0.061 0.371 -1.014 1.633 0.471 RESID 24 (H): -0.553 -0.627 0.914 -0.320 0.097 -0.530 RESID 25 (S): 0.878 0.249 0.332 -0.403 -0.712 -0.368 RESID 26 (Y): -4.267 -0.219 0.324 0.987 -0.424 -0.457 RESID 27 (I): -1.024 -0.437 0.788 1.650 2.023 -0.006 RESID 28 (I): -1.754 0.037 -0.054 0.737 0.414 -0.071 RESID 29 (F): -0.629 0.115 -0.566 -0.326 0.639 -0.149 RESID 30 (K): -2.054 0.203 -1.075 -0.621 1.029 -0.423 RESID 31 (I): -3.083 -0.226 0.073 1.263 -1.360 -0.523 RESID 32 (D): 1.863 -0.535 ----- 0.415 -6.346 0.590 RESID 33 (K): ----- 0.374 -0.978 -0.776 -2.720 ----- RESID 34 (N): -2.419 0.119 -1.105 -0.629 1.366 -0.233 RESID 35 (D): -2.096 ----- 0.269 -0.094 1.383 0.147 RESID 36 (T): ----- 0.683 2.653 -0.216 5.066 ----- RESID 37 (A): -1.629 -0.169 -0.186 1.111 -0.690 0.120 RESID 38 (I): 0.236 -0.052 -0.763 0.055 0.763 0.509 RESID 39 (V): -9.306 0.056 0.871 0.364 -0.941 -0.021 RESID 40 (V): -2.616 -0.353 -0.294 -0.183 1.209 -0.332 RESID 41 (E): 2.452 -0.003 -0.731 -0.407 1.900 0.249 RESID 42 (K): -3.400 0.165 0.103 -0.880 1.094 -0.198 RESID 43 (V): -6.514 -0.252 0.204 0.060 -0.707 -0.090 RESID 44 (G): -0.948 ----- 1.398 0.055 ----- -0.855 RESID 45 (E): 0.296 0.204 -2.963 -0.085 -0.194 0.412 RESID 48 (A): 0.877 0.005 0.769 0.913 -0.565 0.264 RESID 49 (P): ----- 0.098 0.468 0.666 -0.580 ----- RESID 50 (Y): 5.960 -0.204 -0.745 0.934 1.056 0.539 RESID 51 (A): -4.627 -0.015 0.214 -0.381 0.904 0.374 RESID 52 (E): -1.688 -0.075 -0.781 -0.179 0.284 -0.926 RESID 53 (F): -0.045 -1.045 -1.916 -1.041 -2.004 -0.886 RESID 54 (V): -1.522 -0.986 -1.090 0.484 0.582 -1.299 RESID 55 (E): -1.559 -0.184 -0.315 -0.984 -0.056 -0.902 RESID 56 (E): -0.053 -0.196 0.550 -0.259 -0.575 -0.324 RESID 57 (M): -0.553 -0.378 -0.144 0.340 -1.713 0.658 RESID 58 (K): -1.436 -0.255 -0.427 0.562 0.561 0.041 RESID 59 (K): -1.128 -0.581 0.086 0.382 1.019 -0.971 RESID 60 (L): -1.627 -0.039 0.434 -0.337 0.882 0.098 RESID 61 (V): -10.501 0.808 0.030 -4.150 1.275 0.003 RESID 62 (E): 5.399 -0.014 -1.042 0.777 -0.024 -0.026 RESID 63 (D): 0.871 -0.159 0.599 0.606 -1.768 0.860 RESID 64 (G): -0.927 ----- -1.404 1.218 ----- 0.540 RESID 65 (K): -7.773 -0.176 0.383 0.878 1.909 -0.328 RESID 66 (E): -1.293 -0.138 -1.383 0.030 2.650 -0.490 RESID 67 (C): -4.758 -0.412 2.455 -0.414 -1.333 -0.805 RESID 68 (R): -1.669 -0.456 1.355 1.385 -1.302 -0.918 RESID 69 (Y): -8.574 0.857 1.688 -2.950 0.457 -0.918 RESID 70 (A): -7.818 0.315 -0.720 2.395 1.230 0.756 RESID 71 (A): -5.028 0.067 0.213 0.711 -0.790 -0.323 RESID 72 (V): -3.701 -0.098 -0.585 0.414 -0.523 -0.074 RESID 73 (D): -2.009 -0.411 1.402 1.139 -2.405 -0.062 RESID 74 (V): 4.529 -0.337 0.043 2.262 -1.557 1.317 RESID 75 (E): -2.337 0.168 0.738 1.165 3.379 -0.000 RESID 76 (V): -3.190 0.226 -1.556 -0.954 2.851 1.148 RESID 77 (T): -2.326 0.403 0.499 -0.107 2.032 -0.110 RESID 78 (V): -4.368 -0.043 0.242 0.112 -1.188 -0.164 RESID 79 (Q): -0.613 -0.505 0.482 -0.199 0.622 -0.033 RESID 80 (R): 1.356 -0.411 0.872 2.643 -1.648 0.519 RESID 81 (Q): 2.889 0.086 -0.381 -1.060 -0.406 -0.139 RESID 82 (G): 2.650 ----- 0.519 1.044 ----- 0.158 RESID 83 (A): 0.307 -0.268 1.427 0.761 -0.217 0.518 RESID 84 (E): 0.785 -0.035 0.651 0.371 0.536 -0.073 RESID 85 (G): -1.355 ----- 0.400 0.191 ----- 0.320 RESID 86 (T): -2.837 0.609 0.922 -2.047 3.621 0.125 RESID 87 (S): -5.178 -0.011 -0.492 0.870 1.098 -0.004 RESID 88 (T): -3.662 0.333 -0.507 0.507 1.911 -0.299 RESID 89 (L): -2.299 0.064 -2.110 0.253 1.955 1.186 RESID 90 (N): -3.990 1.017 0.458 -0.998 2.037 -0.544 RESID 91 (K): -3.144 0.021 -1.326 -0.374 1.974 1.370 RESID 92 (V): -3.701 0.438 0.859 0.390 -1.538 -0.278 RESID 93 (I): -7.311 0.731 0.547 0.604 -1.091 0.388 RESID 94 (F): -2.647 0.311 -1.812 0.991 2.203 0.829 RESID 95 (V): 2.390 0.023 -0.100 -0.138 3.362 -0.316 RESID 96 (Q): -2.283 0.773 -1.657 1.116 1.669 -0.035 RESID 97 (Y): 0.965 -0.243 -0.732 1.264 3.801 0.967 RESID 98 (C): 4.470 -0.096 ----- -0.018 -0.501 -0.821 RESID 99 (P): ----- 0.215 -0.390 -0.065 -0.330 ----- RESID 100 (D): -2.550 -0.095 0.526 0.913 -0.316 -0.089 RESID 101 (N): -3.583 0.093 0.965 0.442 -0.447 -0.062 RESID 102 (A): -1.519 -0.065 ----- 1.413 -1.224 -0.204 RESID 103 (P): ----- 0.065 0.458 -0.236 0.204 ----- RESID 104 (V): 0.149 0.014 -0.829 -0.231 0.134 0.260 RESID 105 (R): -0.710 -0.060 0.089 0.512 0.770 0.446 RESID 106 (R): -1.189 0.133 -0.400 -0.979 0.134 -1.282 RESID 107 (R): 0.834 -0.323 0.349 2.286 0.856 0.420 RESID 108 (M): -1.364 -0.066 1.812 -0.348 -0.120 0.319 RESID 109 (L): 4.343 0.212 1.166 1.085 0.713 0.323 RESID 110 (Y): -0.319 0.092 2.560 0.126 -0.600 0.431 RESID 111 (A): 4.940 0.315 0.830 0.735 0.611 0.264 RESID 112 (S): -1.079 -0.058 1.272 0.296 0.118 1.013 RESID 113 (S): -0.445 0.143 -1.909 0.869 0.774 0.016 RESID 114 (V): -4.116 0.192 -1.329 -2.099 0.896 -0.173 RESID 115 (R): 2.670 -0.087 0.632 0.587 -0.326 -0.670 RESID 116 (A): 0.247 -0.001 0.836 0.064 -0.231 0.463 RESID 117 (L): 2.931 -0.077 -1.041 0.383 1.211 -0.645 RESID 118 (K): -4.688 0.431 0.577 1.044 0.030 0.395 RESID 119 (A): -0.538 -0.258 -0.284 -0.377 0.160 0.564 RESID 120 (S): -2.819 -0.138 0.147 0.979 0.530 -0.480 RESID 121 (L): -1.263 -0.130 -0.697 1.786 -0.763 -0.006 RESID 122 (G): 1.781 ----- 1.485 1.525 ----- -0.007 RESID 123 (L): -2.533 -0.350 0.311 0.271 0.891 0.731 RESID 124 (E): -0.885 -0.282 -1.097 0.520 0.056 0.437 RESID 125 (S): -3.345 -0.050 0.480 0.283 0.413 -0.148 RESID 126 (L): -0.165 -0.147 2.125 0.785 -1.413 -0.219 RESID 127 (F): 5.582 -0.463 -0.697 2.526 -2.416 0.316 RESID 128 (Q): 2.428 0.502 1.009 -0.913 -0.810 -0.030 RESID 129 (V): -1.346 -0.297 0.675 0.677 0.026 -0.327 RESID 130 (Q): 3.639 -0.205 -0.805 0.671 -2.132 0.479 RESID 131 (A): 1.186 -0.038 -0.980 -0.253 0.875 -0.377 RESID 132 (S): -0.498 -0.878 -2.851 -1.979 0.082 0.051 RESID 133 (E): 1.026 0.183 0.713 0.350 1.985 -0.915 RESID 134 (M): 4.892 0.384 3.067 -2.245 -3.647 0.562 RESID 135 (S): 1.447 0.079 1.447 -0.625 -0.575 0.592 RESID 136 (D): 1.014 -0.084 -1.940 0.617 0.517 0.225 RESID 137 (L): -1.565 -0.051 -1.131 -1.813 -0.203 0.347 RESID 138 (D): -1.603 -0.173 -1.385 1.470 0.548 -0.434 RESID 139 (E): 1.885 -0.604 -0.129 1.551 1.560 0.095 RESID 140 (K): -1.160 -0.101 1.583 1.040 0.164 0.462 RESID 141 (S): 2.106 -0.406 -0.039 1.185 -1.876 -0.165 RESID 142 (V): -0.958 0.123 1.116 -0.598 0.985 0.823 RESID 143 (K): -3.865 -0.349 -0.182 1.629 0.241 0.464 RESID 144 (S): -0.938 -0.084 0.948 0.460 -0.015 0.094 RESID 145 (D): -0.098 0.002 0.456 0.122 -0.721 -0.087 RESID 146 (L): 4.566 -1.289 0.193 -0.148 1.032 0.045 RESID 147 (M): -2.520 0.248 -0.113 -0.785 -0.436 0.184 RESID 148 (S): -0.638 0.216 -1.520 -1.806 0.540 -0.440 RESID 149 (N): 1.978 0.037 -1.742 0.768 2.013 -0.130 RESID 150 (Q): 0.535 0.341 -0.396 -2.870 -0.180 0.757 RESID 151 (R): 8.416 -0.164 1.142 0.289 0.775 0.772 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 142 Average Difference: 0.821 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 153 Average Difference: 0.041 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 145 Average Difference: -0.010 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 148 Average Difference: -0.264 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 142 Average Difference: -0.200 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 142 Average Difference: -0.023 +/- 0.540 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 124.193 1.962 RESID 2 (A): HA 4.342 4.342 4.329 0.013 RESID 2 (A): C 177.458 177.458 177.027 0.431 RESID 2 (A): CA 52.816 52.816 51.857 0.959 RESID 2 (A): CB 19.437 19.437 17.204 2.232 RESID 2 (A): H 8.404 8.404 8.020 0.384 RESID 3 (S): N 115.406 115.406 114.549 0.857 RESID 3 (S): HA 4.409 4.409 4.126 0.283 RESID 3 (S): C 174.739 174.739 175.197 -0.458 RESID 3 (S): CA 58.346 58.346 59.786 -1.440 RESID 3 (S): CB 64.207 64.207 62.982 1.225 RESID 3 (S): H 8.283 8.283 7.655 0.628 RESID 4 (G): N 110.853 110.853 107.221 3.632 RESID 4 (G): C 173.502 173.502 173.512 -0.010 RESID 4 (G): CA 45.078 45.078 45.083 -0.005 RESID 4 (G): H 8.358 8.358 8.348 0.010 RESID 5 (V): N 119.781 119.781 119.332 0.449 RESID 5 (V): HA 3.883 3.883 4.461 -0.578 RESID 5 (V): C 175.390 175.390 173.984 1.406 RESID 5 (V): CA 62.518 62.518 61.199 1.319 RESID 5 (V): CB 32.705 32.705 34.877 -2.172 RESID 5 (V): H 7.836 7.836 7.341 0.495 RESID 6 (K): N 124.873 124.873 123.592 1.281 RESID 6 (K): HA 4.469 4.469 4.681 -0.212 RESID 6 (K): C 175.278 175.278 175.463 -0.185 RESID 6 (K): CA 54.927 54.927 53.898 1.029 RESID 6 (K): CB 34.577 34.577 35.880 -1.303 RESID 6 (K): H 7.988 7.988 8.634 -0.646 RESID 7 (V): N 122.213 122.213 117.516 4.697 RESID 7 (V): HA 3.883 3.883 4.180 -0.297 RESID 7 (V): C 175.756 175.756 175.113 0.643 RESID 7 (V): CA 62.334 62.334 60.810 1.524 RESID 7 (V): CB 32.054 32.054 32.631 -0.577 RESID 7 (V): H 8.757 8.757 8.289 0.468 RESID 8 (D): N 131.718 131.718 126.541 5.177 RESID 8 (D): HA 4.673 4.673 5.004 -0.331 RESID 8 (D): C 176.237 176.237 175.753 0.484 RESID 8 (D): CA 54.439 54.439 50.511 3.928 RESID 8 (D): CB 44.590 44.590 43.316 1.274 RESID 8 (D): H 8.820 8.820 8.377 0.443 RESID 9 (P): HA 4.384 4.384 4.337 0.047 RESID 9 (P): C 177.535 177.535 178.388 -0.853 RESID 9 (P): CA 65.509 65.509 64.550 0.959 RESID 9 (P): CB 32.054 32.054 32.180 -0.126 RESID 10 (S): N 113.842 113.842 116.887 -3.045 RESID 10 (S): HA 4.265 4.265 4.241 0.024 RESID 10 (S): C 177.666 177.666 176.743 0.923 RESID 10 (S): CA 61.541 61.541 62.534 -0.993 RESID 10 (S): CB 62.660 62.660 62.770 -0.110 RESID 10 (S): H 8.811 8.811 8.743 0.068 RESID 11 (C): N 121.231 121.231 120.019 1.212 RESID 11 (C): HA 4.146 4.146 4.315 -0.169 RESID 11 (C): C 176.211 176.211 176.412 -0.201 RESID 11 (C): CA 62.986 62.986 63.193 -0.207 RESID 11 (C): CB 27.496 27.496 27.770 -0.274 RESID 11 (C): H 8.459 8.459 7.825 0.634 RESID 12 (K): N 119.862 119.862 120.636 -0.774 RESID 12 (K): HA 3.946 3.946 4.080 -0.134 RESID 12 (K): C 177.687 177.687 178.249 -0.562 RESID 12 (K): CA 59.241 59.241 58.801 0.440 RESID 12 (K): CB 32.461 32.461 31.962 0.499 RESID 12 (K): H 7.615 7.615 7.646 -0.031 RESID 13 (N): N 116.871 116.871 118.186 -1.315 RESID 13 (N): HA 4.468 4.468 4.618 -0.150 RESID 13 (N): C 177.297 177.297 177.421 -0.124 RESID 13 (N): CA 56.637 56.637 56.581 0.056 RESID 13 (N): CB 38.485 38.485 38.554 -0.069 RESID 13 (N): H 7.489 7.489 8.267 -0.778 RESID 14 (A): N 119.990 119.990 121.901 -1.911 RESID 14 (A): HA 4.241 4.241 4.172 0.069 RESID 14 (A): C 179.077 179.077 178.981 0.096 RESID 14 (A): CA 55.578 55.578 54.609 0.969 RESID 14 (A): CB 18.461 18.461 18.730 -0.269 RESID 14 (A): H 8.054 8.054 7.465 0.589 RESID 15 (Y): N 118.280 118.280 119.862 -1.582 RESID 15 (Y): HA 4.051 4.051 4.192 -0.141 RESID 15 (Y): C 177.123 177.123 177.186 -0.063 RESID 15 (Y): CA 62.741 62.741 61.725 1.016 RESID 15 (Y): CB 39.461 39.461 38.462 0.999 RESID 15 (Y): H 8.380 8.380 8.310 0.070 RESID 16 (D): N 121.008 121.008 118.562 2.446 RESID 16 (D): HA 4.302 4.302 4.245 0.057 RESID 16 (D): C 179.185 179.185 178.246 0.939 RESID 16 (D): CA 58.102 58.102 57.639 0.464 RESID 16 (D): CB 40.357 40.357 40.368 -0.011 RESID 16 (D): H 8.722 8.722 8.225 0.497 RESID 17 (L): N 119.368 119.368 119.522 -0.154 RESID 17 (L): HA 3.867 3.867 4.166 -0.299 RESID 17 (L): C 178.708 178.708 179.102 -0.394 RESID 17 (L): CA 58.102 58.102 56.856 1.246 RESID 17 (L): CB 42.066 42.066 41.289 0.777 RESID 17 (L): H 7.477 7.477 7.314 0.163 RESID 18 (L): N 121.503 121.503 120.884 0.619 RESID 18 (L): HA 4.098 4.098 4.038 0.060 RESID 18 (L): C 176.580 176.580 178.224 -1.644 RESID 18 (L): CA 59.902 59.902 57.421 2.481 RESID 18 (L): CB 43.625 43.625 41.754 1.871 RESID 18 (L): H 7.762 7.762 7.804 -0.042 RESID 19 (H): N 116.605 116.605 116.012 0.593 RESID 19 (H): HA 3.741 3.741 4.015 -0.274 RESID 19 (H): C 174.627 174.627 175.618 -0.991 RESID 19 (H): CA 58.904 58.904 58.308 0.596 RESID 19 (H): CB 30.019 30.019 30.010 0.009 RESID 19 (H): H 8.983 8.983 8.167 0.816 RESID 20 (N): N 112.497 112.497 113.452 -0.955 RESID 20 (N): HA 4.565 4.565 4.597 -0.032 RESID 20 (N): C 176.624 176.624 175.619 1.005 RESID 20 (N): CA 54.195 54.195 54.684 -0.489 RESID 20 (N): CB 38.580 38.580 40.031 -1.451 RESID 20 (N): H 8.308 8.308 7.504 0.804 RESID 21 (K): N 113.544 113.544 119.614 -6.070 RESID 21 (K): HA 4.408 4.408 4.115 0.293 RESID 21 (K): C 175.669 175.669 177.542 -1.873 RESID 21 (K): CA 55.291 55.291 57.111 -1.820 RESID 21 (K): CB 33.275 33.275 32.683 0.592 RESID 21 (K): H 6.621 6.621 8.293 -1.672 RESID 22 (H): N 115.701 115.701 115.250 0.451 RESID 22 (H): HA 4.719 4.719 4.267 0.452 RESID 22 (H): C 174.670 174.670 174.987 -0.317 RESID 22 (H): CA 56.332 56.332 56.278 0.054 RESID 22 (H): CB 25.721 25.721 27.339 -1.618 RESID 22 (H): H 6.838 6.838 8.427 -1.589 RESID 23 (Q): N 114.330 114.330 118.012 -3.682 RESID 23 (Q): HA 4.015 4.015 3.844 0.171 RESID 23 (Q): C 174.041 174.041 174.533 -0.492 RESID 23 (Q): CA 56.311 56.311 58.526 -2.216 RESID 23 (Q): CB 30.685 30.685 29.381 1.304 RESID 23 (Q): H 8.028 8.028 8.203 -0.175 RESID 24 (H): N 111.043 111.043 110.498 0.545 RESID 24 (H): HA 4.146 4.146 4.856 -0.710 RESID 24 (H): C 175.083 175.083 173.493 1.590 RESID 24 (H): CA 53.305 53.305 55.114 -1.809 RESID 24 (H): CB 33.845 33.845 33.481 0.364 RESID 24 (H): H 6.670 6.670 7.765 -1.095 RESID 25 (S): N 115.307 115.307 116.113 -0.806 RESID 25 (S): HA 4.600 4.600 4.838 -0.238 RESID 25 (S): C 173.368 173.368 174.409 -1.041 RESID 25 (S): CA 59.648 59.648 58.427 1.221 RESID 25 (S): CB 64.532 64.532 65.127 -0.595 RESID 25 (S): H 7.591 7.591 8.311 -0.720 RESID 26 (Y): N 111.318 111.318 122.064 -10.746 RESID 26 (Y): HA 5.354 5.354 4.729 0.625 RESID 26 (Y): C 173.411 173.411 174.845 -1.434 RESID 26 (Y): CA 56.392 56.392 59.450 -3.058 RESID 26 (Y): CB 41.008 41.008 38.284 2.724 RESID 26 (Y): H 6.635 6.635 7.810 -1.175 RESID 27 (I): N 119.710 119.710 125.172 -5.462 RESID 27 (I): HA 4.529 4.529 5.096 -0.567 RESID 27 (I): C 174.323 174.323 173.779 0.544 RESID 27 (I): CA 60.706 60.706 59.616 1.090 RESID 27 (I): CB 44.020 44.020 41.536 2.484 RESID 27 (I): H 9.191 9.191 9.214 -0.023 RESID 28 (I): N 125.249 125.249 129.481 -4.232 RESID 28 (I): HA 4.804 4.804 4.350 0.454 RESID 28 (I): C 174.757 174.757 174.338 0.419 RESID 28 (I): CA 60.951 60.951 60.992 -0.041 RESID 28 (I): CB 40.113 40.113 39.013 1.100 RESID 28 (I): H 9.049 9.049 9.170 -0.121 RESID 29 (F): N 126.153 126.153 127.036 -0.883 RESID 29 (F): HA 5.725 5.725 4.989 0.736 RESID 29 (F): C 174.193 174.193 174.986 -0.793 RESID 29 (F): CA 55.823 55.823 56.997 -1.174 RESID 29 (F): CB 42.880 42.880 42.211 0.669 RESID 29 (F): H 9.514 9.514 8.460 1.054 RESID 30 (K): N 116.531 116.531 117.779 -1.248 RESID 30 (K): HA 5.151 5.151 4.615 0.536 RESID 30 (K): C 173.411 173.411 174.366 -0.955 RESID 30 (K): CA 54.276 54.276 54.226 0.050 RESID 30 (K): CB 37.182 37.182 35.683 1.499 RESID 30 (K): H 8.950 8.950 9.230 -0.280 RESID 31 (I): N 120.757 120.757 122.442 -1.685 RESID 31 (I): HA 4.684 4.684 4.887 -0.203 RESID 31 (I): C 174.714 174.714 175.038 -0.324 RESID 31 (I): CA 61.846 61.846 60.638 1.208 RESID 31 (I): CB 37.508 37.508 40.319 -2.811 RESID 31 (I): H 8.256 8.256 8.522 -0.266 RESID 32 (D): N 130.811 130.811 127.209 3.602 RESID 32 (D): HA 4.445 4.445 4.918 -0.473 RESID 32 (D): CA 53.663 53.663 53.253 0.410 RESID 32 (D): CB 37.489 37.489 43.045 -5.556 RESID 32 (D): H 9.441 9.441 8.444 0.997 RESID 33 (K): HA 4.314 4.314 3.926 0.388 RESID 33 (K): C 174.759 174.759 175.592 -0.833 RESID 33 (K): CA 56.230 56.230 56.900 -0.670 RESID 33 (K): CB 29.205 29.205 31.967 -2.762 RESID 34 (N): N 117.759 117.759 119.492 -1.733 RESID 34 (N): HA 4.684 4.684 4.426 0.258 RESID 34 (N): C 174.736 174.736 176.335 -1.599 RESID 34 (N): CA 54.151 54.151 55.210 -1.059 RESID 34 (N): CB 39.624 39.624 38.477 1.147 RESID 34 (N): H 8.573 8.573 8.818 -0.245 RESID 35 (D): N 115.713 115.713 119.195 -3.482 RESID 35 (D): C 175.586 175.586 175.622 -0.036 RESID 35 (D): CA 54.043 54.043 53.265 0.778 RESID 35 (D): CB 42.091 42.091 39.409 2.682 RESID 35 (D): H 8.134 8.134 8.287 -0.153 RESID 36 (T): HA 4.565 4.565 4.376 0.189 RESID 36 (T): C 175.517 175.517 173.676 1.841 RESID 36 (T): CA 62.579 62.579 64.461 -1.882 RESID 36 (T): CB 71.858 71.858 68.617 3.241 RESID 37 (A): N 124.761 124.761 129.623 -4.862 RESID 37 (A): HA 5.498 5.498 5.636 -0.138 RESID 37 (A): C 175.300 175.300 175.401 -0.101 RESID 37 (A): CA 51.481 51.481 50.297 1.184 RESID 37 (A): CB 22.612 22.612 23.189 -0.577 RESID 37 (A): H 8.054 8.054 8.181 -0.127 RESID 38 (I): N 121.171 121.171 120.663 0.508 RESID 38 (I): HA 4.667 4.667 4.959 -0.292 RESID 38 (I): C 174.301 174.301 175.383 -1.082 RESID 38 (I): CA 61.439 61.439 61.334 0.105 RESID 38 (I): CB 39.217 39.217 39.000 0.217 RESID 38 (I): H 8.623 8.623 8.066 0.557 RESID 39 (V): N 118.121 118.121 127.454 -9.333 RESID 39 (V): HA 4.673 4.673 5.172 -0.499 RESID 39 (V): C 174.974 174.974 174.747 0.227 RESID 39 (V): CA 59.078 59.078 58.605 0.473 RESID 39 (V): CB 35.473 35.473 36.976 -1.503 RESID 39 (V): H 9.083 9.083 9.195 -0.112 RESID 40 (V): N 121.315 121.315 124.764 -3.449 RESID 40 (V): HA 3.788 3.788 3.900 -0.112 RESID 40 (V): C 175.300 175.300 175.396 -0.096 RESID 40 (V): CA 63.800 63.800 63.873 -0.073 RESID 40 (V): CB 32.624 32.624 31.283 1.341 RESID 40 (V): H 8.345 8.345 8.736 -0.391 RESID 41 (E): N 130.920 130.920 127.478 3.442 RESID 41 (E): HA 4.409 4.409 4.473 -0.064 RESID 41 (E): C 175.647 175.647 176.207 -0.560 RESID 41 (E): CA 57.206 57.206 57.019 0.187 RESID 41 (E): CB 33.517 33.517 32.035 1.482 RESID 41 (E): H 9.388 9.388 9.056 0.332 RESID 42 (K): N 115.836 115.836 120.442 -4.606 RESID 42 (K): HA 4.654 4.654 4.553 0.101 RESID 42 (K): C 173.715 173.715 173.862 -0.147 RESID 42 (K): CA 54.520 54.520 55.129 -0.609 RESID 42 (K): CB 36.857 36.857 35.301 1.556 RESID 42 (K): H 7.523 7.523 7.906 -0.383 RESID 43 (V): N 118.472 118.472 126.435 -7.963 RESID 43 (V): HA 4.445 4.445 4.979 -0.534 RESID 43 (V): C 174.931 174.931 175.028 -0.097 RESID 43 (V): CA 59.648 59.648 59.656 -0.008 RESID 43 (V): CB 34.170 34.170 34.303 -0.133 RESID 43 (V): H 8.315 8.315 8.494 -0.179 RESID 44 (G): N 112.479 112.479 115.866 -3.387 RESID 44 (G): C 174.149 174.149 173.599 0.550 RESID 44 (G): CA 43.384 43.384 43.488 -0.104 RESID 44 (G): H 7.953 7.953 9.188 -1.235 RESID 45 (E): N 122.999 122.999 118.391 4.608 RESID 45 (E): HA 4.419 4.419 4.567 -0.148 RESID 45 (E): C 175.365 175.365 178.424 -3.059 RESID 45 (E): CA 56.392 56.392 56.628 -0.236 RESID 45 (E): CB 30.670 30.670 31.018 -0.348 RESID 45 (E): H 8.949 8.949 8.422 0.527 RESID 48 (A): N 124.687 124.687 128.046 -3.359 RESID 48 (A): HA 4.421 4.421 4.735 -0.314 RESID 48 (A): C 176.210 176.210 174.750 1.460 RESID 48 (A): CA 51.508 51.508 49.809 1.699 RESID 48 (A): CB 17.647 17.647 20.032 -2.385 RESID 48 (A): H 7.627 7.627 7.910 -0.283 RESID 49 (P): HA 4.649 4.649 4.800 -0.151 RESID 49 (P): C 177.535 177.535 177.146 0.389 RESID 49 (P): CA 62.497 62.497 62.230 0.267 RESID 49 (P): CB 32.136 32.136 32.637 -0.501 RESID 50 (Y): N 127.091 127.091 117.742 9.349 RESID 50 (Y): HA 4.061 4.061 4.370 -0.309 RESID 50 (Y): C 177.427 177.427 176.849 0.578 RESID 50 (Y): CA 62.660 62.660 60.757 1.903 RESID 50 (Y): CB 38.240 38.240 37.049 1.191 RESID 50 (Y): H 9.065 9.065 8.851 0.214 RESID 51 (A): N 117.547 117.547 123.554 -6.007 RESID 51 (A): HA 4.075 4.075 3.741 0.334 RESID 51 (A): C 179.836 179.836 179.513 0.323 RESID 51 (A): CA 55.009 55.009 54.779 0.230 RESID 51 (A): CB 19.030 19.030 17.858 1.171 RESID 51 (A): H 8.910 8.910 7.534 1.376 RESID 52 (E): N 117.688 117.688 119.206 -1.518 RESID 52 (E): HA 4.026 4.026 4.043 -0.017 RESID 52 (E): C 177.970 177.970 178.389 -0.419 RESID 52 (E): CA 59.241 59.241 59.070 0.171 RESID 52 (E): CB 29.775 29.775 29.429 0.346 RESID 52 (E): H 7.708 7.708 7.648 0.060 RESID 53 (F): N 120.303 120.303 119.286 1.017 RESID 53 (F): HA 2.974 2.974 4.257 -1.283 RESID 53 (F): C 175.582 175.582 177.374 -1.792 RESID 53 (F): CA 59.892 59.892 61.138 -1.246 RESID 53 (F): CB 36.694 36.694 39.419 -2.725 RESID 53 (F): H 6.778 6.778 7.597 -0.819 RESID 54 (V): N 117.631 117.631 118.085 -0.454 RESID 54 (V): HA 2.351 2.351 3.491 -1.140 RESID 54 (V): C 177.101 177.101 177.529 -0.428 RESID 54 (V): CA 66.893 66.893 66.151 0.742 RESID 54 (V): CB 31.484 31.484 31.834 -0.350 RESID 54 (V): H 7.104 7.104 7.767 -0.663 RESID 55 (E): N 118.253 118.253 121.006 -2.753 RESID 55 (E): HA 3.740 3.740 3.850 -0.110 RESID 55 (E): C 178.859 178.859 178.931 -0.072 RESID 55 (E): CA 58.916 58.916 60.401 -1.485 RESID 55 (E): CB 29.287 29.287 29.314 -0.028 RESID 55 (E): H 7.592 7.592 8.555 -0.963 RESID 56 (E): N 118.908 118.908 117.687 1.221 RESID 56 (E): HA 3.847 3.847 4.028 -0.181 RESID 56 (E): C 179.272 179.272 178.876 0.396 RESID 56 (E): CA 58.834 58.834 58.908 -0.074 RESID 56 (E): CB 28.635 28.635 29.250 -0.615 RESID 56 (E): H 8.002 8.002 8.081 -0.079 RESID 57 (M): N 117.937 117.937 119.687 -1.750 RESID 57 (M): HA 3.799 3.799 4.244 -0.445 RESID 57 (M): C 177.514 177.514 177.417 0.097 RESID 57 (M): CA 57.044 57.044 57.571 -0.527 RESID 57 (M): CB 30.263 30.263 32.240 -1.977 RESID 57 (M): H 7.838 7.838 7.142 0.696 RESID 58 (K): N 119.343 119.343 120.312 -0.969 RESID 58 (K): HA 3.619 3.619 3.949 -0.330 RESID 58 (K): C 178.339 178.339 178.862 -0.523 RESID 58 (K): CA 60.218 60.218 59.501 0.717 RESID 58 (K): CB 32.787 32.787 32.034 0.753 RESID 58 (K): H 8.341 8.341 8.639 -0.298 RESID 59 (K): N 114.611 114.611 116.648 -2.037 RESID 59 (K): HA 3.894 3.894 4.112 -0.218 RESID 59 (K): C 178.404 178.404 177.716 0.688 RESID 59 (K): CA 58.916 58.916 58.508 0.408 RESID 59 (K): CB 32.787 32.787 32.128 0.659 RESID 59 (K): H 7.126 7.126 7.701 -0.575 RESID 60 (L): N 117.334 117.334 120.212 -2.878 RESID 60 (L): HA 4.134 4.134 4.324 -0.190 RESID 60 (L): C 179.619 179.619 178.465 1.154 RESID 60 (L): CA 56.718 56.718 56.440 0.278 RESID 60 (L): CB 43.124 43.124 42.690 0.434 RESID 60 (L): H 7.343 7.343 7.387 -0.044 RESID 61 (V): N 108.515 108.515 119.366 -10.851 RESID 61 (V): HA 4.444 4.444 3.748 0.696 RESID 61 (V): C 177.753 177.753 178.001 -0.248 RESID 61 (V): CA 61.113 61.113 66.237 -5.124 RESID 61 (V): CB 31.973 31.973 31.381 0.592 RESID 61 (V): H 7.730 7.730 8.479 -0.749 RESID 62 (E): N 123.907 123.907 118.635 5.272 RESID 62 (E): HA 4.026 4.026 4.040 -0.014 RESID 62 (E): C 176.602 176.602 177.230 -0.628 RESID 62 (E): CA 59.241 59.241 58.135 1.106 RESID 62 (E): CB 29.205 29.205 28.689 0.516 RESID 62 (E): H 7.583 7.583 7.840 -0.257 RESID 63 (D): N 118.203 118.203 119.347 -1.144 RESID 63 (D): HA 4.374 4.374 4.510 -0.136 RESID 63 (D): C 177.557 177.557 176.615 0.942 RESID 63 (D): CA 54.927 54.927 54.620 0.307 RESID 63 (D): CB 40.031 40.031 41.548 -1.517 RESID 63 (D): H 8.584 8.584 7.658 0.926 RESID 64 (G): N 107.534 107.534 108.299 -0.765 RESID 64 (G): C 173.281 173.281 172.570 0.711 RESID 64 (G): CA 46.317 46.317 45.834 0.483 RESID 64 (G): H 8.036 8.036 7.960 0.076 RESID 65 (K): N 115.632 115.632 120.779 -5.147 RESID 65 (K): HA 4.206 4.206 4.364 -0.158 RESID 65 (K): C 176.233 176.233 175.777 0.456 RESID 65 (K): CA 56.473 56.473 55.779 0.694 RESID 65 (K): CB 34.051 34.051 32.268 1.783 RESID 65 (K): H 8.197 8.197 8.401 -0.204 RESID 66 (E): N 118.786 118.786 120.965 -2.179 RESID 66 (E): HA 4.254 4.254 4.314 -0.060 RESID 66 (E): C 174.063 174.063 175.017 -0.954 RESID 66 (E): CA 55.823 55.823 56.780 -0.957 RESID 66 (E): CB 33.031 33.031 30.025 3.006 RESID 66 (E): H 7.775 7.775 8.319 -0.544 RESID 67 (C): N 114.372 114.372 121.015 -6.643 RESID 67 (C): HA 4.206 4.206 4.715 -0.509 RESID 67 (C): C 175.517 175.517 173.340 2.177 RESID 67 (C): CA 56.431 56.431 57.070 -0.639 RESID 67 (C): CB 29.465 29.465 31.591 -2.126 RESID 67 (C): H 7.586 7.586 8.224 -0.638 RESID 68 (R): N 117.544 117.544 120.642 -3.098 RESID 68 (R): HA 4.406 4.406 4.243 0.163 RESID 68 (R): C 176.624 176.624 173.988 2.636 RESID 68 (R): CA 55.334 55.334 54.855 0.479 RESID 68 (R): CB 32.376 32.376 31.005 1.371 RESID 68 (R): H 7.682 7.682 8.477 -0.795 RESID 69 (Y): N 115.996 115.996 118.956 -2.960 RESID 69 (Y): HA 5.819 5.819 5.236 0.583 RESID 69 (Y): C 175.300 175.300 174.342 0.958 RESID 69 (Y): CA 54.379 54.379 56.185 -1.806 RESID 69 (Y): CB 41.998 41.998 39.061 2.937 RESID 69 (Y): H 8.139 8.139 7.699 0.440 RESID 70 (A): N 121.451 121.451 121.234 0.217 RESID 70 (A): HA 5.736 5.736 5.004 0.732 RESID 70 (A): C 174.367 174.367 174.707 -0.340 RESID 70 (A): CA 52.458 52.458 51.168 1.290 RESID 70 (A): CB 24.158 24.158 23.136 1.022 RESID 70 (A): H 9.334 9.334 8.704 0.630 RESID 71 (A): N 121.815 121.815 121.973 -0.158 RESID 71 (A): HA 5.868 5.868 5.656 0.212 RESID 71 (A): C 175.495 175.495 175.117 0.378 RESID 71 (A): CA 51.091 51.091 50.122 0.969 RESID 71 (A): CB 21.554 21.554 23.392 -1.838 RESID 71 (A): H 9.059 9.059 9.262 -0.203 RESID 72 (V): N 120.963 120.963 121.564 -0.601 RESID 72 (V): HA 4.505 4.505 4.475 0.030 RESID 72 (V): C 173.194 173.194 173.432 -0.238 RESID 72 (V): CA 61.276 61.276 60.029 1.247 RESID 72 (V): CB 35.066 35.066 35.533 -0.467 RESID 72 (V): H 8.665 8.665 8.636 0.029 RESID 73 (D): N 128.360 128.360 126.514 1.846 RESID 73 (D): HA 4.971 4.971 5.121 -0.150 RESID 73 (D): C 175.256 175.256 174.067 1.189 RESID 73 (D): CA 53.891 53.891 52.140 1.751 RESID 73 (D): CB 41.659 41.659 43.837 -2.178 RESID 73 (D): H 8.896 8.896 7.948 0.948 RESID 74 (V): N 127.568 127.568 119.791 7.777 RESID 74 (V): HA 4.194 4.194 4.320 -0.126 RESID 74 (V): C 173.846 173.846 173.981 -0.135 RESID 74 (V): CA 61.846 61.846 60.419 1.427 RESID 74 (V): CB 33.682 33.682 35.483 -1.801 RESID 74 (V): H 9.232 9.232 7.770 1.462 RESID 75 (E): N 126.833 126.833 128.072 -1.239 RESID 75 (E): HA 4.839 4.839 4.569 0.270 RESID 75 (E): C 175.799 175.799 174.906 0.893 RESID 75 (E): CA 55.578 55.578 54.854 0.724 RESID 75 (E): CB 31.647 31.647 28.576 3.071 RESID 75 (E): H 8.560 8.560 8.526 0.034 RESID 76 (V): N 123.421 123.421 126.319 -2.898 RESID 76 (V): HA 4.432 4.432 4.182 0.250 RESID 76 (V): C 174.562 174.562 175.621 -1.059 RESID 76 (V): CA 60.462 60.462 61.532 -1.069 RESID 76 (V): CB 34.822 34.822 32.686 2.136 RESID 76 (V): H 9.032 9.032 8.551 0.481 RESID 77 (T): N 120.606 120.606 122.898 -2.292 RESID 77 (T): HA 4.876 4.876 4.577 0.299 RESID 77 (T): C 173.998 173.998 173.936 0.062 RESID 77 (T): CA 62.172 62.172 61.410 0.762 RESID 77 (T): CB 70.067 70.067 68.365 1.702 RESID 77 (T): H 8.402 8.402 8.593 -0.191 RESID 78 (V): N 122.942 122.942 128.227 -5.285 RESID 78 (V): HA 4.384 4.384 4.344 0.040 RESID 78 (V): C 174.605 174.605 174.746 -0.141 RESID 78 (V): CA 60.218 60.218 60.389 -0.171 RESID 78 (V): CB 34.740 34.740 34.683 0.057 RESID 78 (V): H 8.781 8.781 8.599 0.182 RESID 79 (Q): N 123.562 123.562 127.980 -4.418 RESID 79 (Q): HA 4.380 4.380 4.452 -0.072 RESID 79 (Q): C 175.647 175.647 175.598 0.049 RESID 79 (Q): CA 55.578 55.578 56.635 -1.057 RESID 79 (Q): CB 29.531 29.531 28.727 0.804 RESID 79 (Q): H 8.527 8.527 8.723 -0.196 RESID 80 (R): N 125.030 125.030 125.776 -0.746 RESID 80 (R): HA 4.277 4.277 4.676 -0.399 RESID 80 (R): C 175.864 175.864 175.077 0.787 RESID 80 (R): CA 55.904 55.904 53.505 2.399 RESID 80 (R): CB 31.322 31.322 32.298 -0.976 RESID 80 (R): H 8.516 8.516 8.285 0.231 RESID 81 (Q): N 122.473 122.473 119.596 2.877 RESID 81 (Q): HA 4.205 4.205 4.272 -0.067 RESID 81 (Q): C 176.776 176.776 176.820 -0.044 RESID 81 (Q): CA 56.625 56.625 56.547 0.078 RESID 81 (Q): CB 28.880 28.880 28.876 0.004 RESID 81 (Q): H 8.609 8.609 8.397 0.212 RESID 82 (G): N 112.685 112.685 108.629 4.056 RESID 82 (G): C 173.498 173.498 173.502 -0.004 RESID 82 (G): CA 45.729 45.729 45.053 0.676 RESID 82 (G): H 8.766 8.766 8.761 0.005 RESID 83 (A): N 123.093 123.093 121.307 1.786 RESID 83 (A): HA 4.409 4.409 4.641 -0.232 RESID 83 (A): C 176.971 176.971 176.276 0.695 RESID 83 (A): CA 52.165 52.165 51.494 0.671 RESID 83 (A): CB 20.251 20.251 20.712 -0.461 RESID 83 (A): H 7.965 7.965 7.589 0.376 RESID 84 (E): N 118.929 118.929 120.863 -1.934 RESID 84 (E): HA 4.254 4.254 4.304 -0.050 RESID 84 (E): C 176.928 176.928 176.506 0.422 RESID 84 (E): CA 57.044 57.044 56.200 0.844 RESID 84 (E): CB 30.426 30.426 29.353 1.073 RESID 84 (E): H 8.390 8.390 8.744 -0.354 RESID 85 (G): N 109.042 109.042 110.318 -1.276 RESID 85 (G): C 173.607 173.607 173.275 0.332 RESID 85 (G): CA 44.997 44.997 45.328 -0.331 RESID 85 (G): H 8.220 8.220 8.013 0.207 RESID 86 (T): N 112.014 112.014 116.592 -4.578 RESID 86 (T): HA 4.792 4.792 4.377 0.415 RESID 86 (T): C 174.280 174.280 173.911 0.369 RESID 86 (T): CA 61.113 61.113 61.974 -0.861 RESID 86 (T): CB 71.532 71.532 68.597 2.935 RESID 86 (T): H 8.172 8.172 8.142 0.030 RESID 87 (S): N 117.161 117.161 120.842 -3.681 RESID 87 (S): HA 4.744 4.744 4.674 0.070 RESID 87 (S): C 172.956 172.956 173.985 -1.029 RESID 87 (S): CA 57.532 57.532 56.472 1.060 RESID 87 (S): CB 65.428 65.428 64.326 1.102 RESID 87 (S): H 8.782 8.782 8.840 -0.058 RESID 88 (T): N 116.763 116.763 121.138 -4.375 RESID 88 (T): HA 5.151 5.151 4.607 0.544 RESID 88 (T): C 173.650 173.650 174.202 -0.552 RESID 88 (T): CA 61.439 61.439 61.529 -0.090 RESID 88 (T): CB 71.125 71.125 68.764 2.361 RESID 88 (T): H 8.404 8.404 8.619 -0.215 RESID 89 (L): N 126.308 126.308 129.203 -2.895 RESID 89 (L): HA 4.612 4.612 4.703 -0.091 RESID 89 (L): C 174.171 174.171 175.466 -1.295 RESID 89 (L): CA 54.184 54.184 53.506 0.678 RESID 89 (L): CB 45.078 45.078 44.670 0.408 RESID 89 (L): H 9.039 9.039 8.308 0.731 RESID 90 (N): N 120.749 120.749 122.125 -1.376 RESID 90 (N): HA 5.641 5.641 5.188 0.453 RESID 90 (N): C 174.757 174.757 175.062 -0.305 RESID 90 (N): CA 53.381 53.381 51.836 1.545 RESID 90 (N): CB 40.764 40.764 39.489 1.275 RESID 90 (N): H 8.347 8.347 8.692 -0.345 RESID 91 (K): N 123.843 123.843 123.070 0.773 RESID 91 (K): HA 4.696 4.696 4.808 -0.112 RESID 91 (K): C 173.629 173.629 174.900 -1.271 RESID 91 (K): CA 54.314 54.314 54.245 0.069 RESID 91 (K): CB 36.531 36.531 35.533 0.998 RESID 91 (K): H 9.087 9.087 8.420 0.667 RESID 92 (V): N 123.150 123.150 125.996 -2.846 RESID 92 (V): HA 5.103 5.103 4.435 0.668 RESID 92 (V): C 175.517 175.517 174.589 0.928 RESID 92 (V): CA 61.683 61.683 61.613 0.070 RESID 92 (V): CB 31.973 31.973 32.898 -0.925 RESID 92 (V): H 8.479 8.479 8.814 -0.335 RESID 93 (I): N 120.433 120.433 128.628 -8.195 RESID 93 (I): HA 5.354 5.354 5.074 0.280 RESID 93 (I): C 174.215 174.215 173.489 0.726 RESID 93 (I): CA 59.262 59.262 58.896 0.366 RESID 93 (I): CB 41.008 41.008 41.848 -0.840 RESID 93 (I): H 9.155 9.155 9.041 0.114 RESID 94 (F): N 122.349 122.349 129.404 -7.055 RESID 94 (F): HA 5.581 5.581 5.225 0.356 RESID 94 (F): C 173.042 173.042 173.673 -0.631 RESID 94 (F): CA 56.397 56.397 56.114 0.283 RESID 94 (F): CB 42.392 42.392 41.018 1.374 RESID 94 (F): H 9.002 9.002 9.223 -0.221 RESID 95 (V): N 126.937 126.937 128.249 -1.312 RESID 95 (V): HA 4.706 4.706 4.775 -0.069 RESID 95 (V): C 174.128 174.128 174.999 -0.871 RESID 95 (V): CA 60.508 60.508 60.053 0.455 RESID 95 (V): CB 35.554 35.554 31.768 3.786 RESID 95 (V): H 8.978 8.978 8.948 0.030 RESID 96 (Q): N 124.946 124.946 127.918 -2.972 RESID 96 (Q): HA 4.732 4.732 4.489 0.243 RESID 96 (Q): C 172.912 172.912 174.738 -1.826 RESID 96 (Q): CA 55.421 55.421 54.579 0.842 RESID 96 (Q): CB 31.403 31.403 28.929 2.474 RESID 96 (Q): H 8.516 8.516 8.290 0.226 RESID 97 (Y): N 129.236 129.236 125.385 3.851 RESID 97 (Y): HA 5.019 5.019 5.026 -0.007 RESID 97 (Y): C 174.844 174.844 175.263 -0.419 RESID 97 (Y): CA 57.244 57.244 58.136 -0.892 RESID 97 (Y): CB 41.252 41.252 38.526 2.726 RESID 97 (Y): H 9.030 9.030 8.460 0.570 RESID 98 (C): N 127.084 127.084 122.624 4.460 RESID 98 (C): HA 4.732 4.732 4.736 -0.004 RESID 98 (C): CA 54.602 54.602 56.238 -1.636 RESID 98 (C): CB 29.042 29.042 31.030 -1.988 RESID 98 (C): H 8.227 8.227 9.152 -0.925 RESID 99 (P): HA 4.743 4.743 4.502 0.241 RESID 99 (P): C 177.492 177.492 176.160 1.332 RESID 99 (P): CA 62.579 62.579 63.221 -0.642 RESID 99 (P): CB 32.461 32.461 32.548 -0.087 RESID 100 (D): N 120.420 120.420 120.817 -0.397 RESID 100 (D): HA 4.218 4.218 4.469 -0.251 RESID 100 (D): C 176.993 176.993 176.508 0.485 RESID 100 (D): CA 57.369 57.369 55.305 2.064 RESID 100 (D): CB 40.682 40.682 40.908 -0.226 RESID 100 (D): H 8.584 8.584 8.456 0.128 RESID 101 (N): N 112.580 112.580 116.431 -3.851 RESID 101 (N): HA 4.791 4.791 4.718 0.073 RESID 101 (N): C 175.256 175.256 174.580 0.676 RESID 101 (N): CA 52.784 52.784 52.727 0.057 RESID 101 (N): CB 38.078 38.078 38.016 0.062 RESID 101 (N): H 8.055 8.055 8.065 -0.010 RESID 102 (A): N 123.140 123.140 124.976 -1.836 RESID 102 (A): HA 4.541 4.541 4.475 0.066 RESID 102 (A): CA 51.547 51.547 50.540 1.007 RESID 102 (A): CB 17.402 17.402 18.744 -1.342 RESID 102 (A): H 7.207 7.207 7.377 -0.170 RESID 103 (P): HA 4.432 4.432 4.451 -0.019 RESID 103 (P): C 178.208 178.208 177.676 0.532 RESID 103 (P): CA 63.148 63.148 62.496 0.652 RESID 103 (P): CB 32.380 32.380 32.214 0.166 RESID 104 (V): N 125.953 125.953 123.056 2.897 RESID 104 (V): HA 3.596 3.596 3.713 -0.117 RESID 104 (V): C 177.210 177.210 178.165 -0.955 RESID 104 (V): CA 66.893 66.893 66.403 0.490 RESID 104 (V): CB 31.973 31.973 31.570 0.403 RESID 104 (V): H 8.747 8.747 8.639 0.108 RESID 105 (R): N 118.556 118.556 119.413 -0.857 RESID 105 (R): HA 4.085 4.085 4.150 -0.065 RESID 105 (R): C 179.185 179.185 178.673 0.512 RESID 105 (R): CA 59.648 59.648 59.516 0.132 RESID 105 (R): CB 29.694 29.694 29.504 0.190 RESID 105 (R): H 8.866 8.866 8.653 0.213 RESID 106 (R): N 118.188 118.188 120.079 -1.891 RESID 106 (R): HA 4.218 4.218 4.214 0.004 RESID 106 (R): C 177.991 177.991 178.407 -0.416 RESID 106 (R): CA 58.579 58.579 58.931 -0.352 RESID 106 (R): CB 30.101 30.101 30.202 -0.101 RESID 106 (R): H 7.140 7.140 7.864 -0.724 RESID 107 (R): N 119.484 119.484 120.581 -1.097 RESID 107 (R): HA 4.015 4.015 4.305 -0.290 RESID 107 (R): C 179.424 179.424 178.383 1.041 RESID 107 (R): CA 60.625 60.625 59.057 1.567 RESID 107 (R): CB 30.263 30.263 29.736 0.527 RESID 107 (R): H 8.246 8.246 8.662 -0.416 RESID 108 (M): N 117.193 117.193 119.115 -1.922 RESID 108 (M): HA 4.218 4.218 4.115 0.103 RESID 108 (M): C 178.968 178.968 178.068 0.900 RESID 108 (M): CA 58.671 58.671 57.551 1.120 RESID 108 (M): CB 32.380 32.380 31.948 0.432 RESID 108 (M): H 8.599 8.599 8.185 0.414 RESID 109 (L): N 123.421 123.421 119.147 4.274 RESID 109 (L): HA 4.194 4.194 3.912 0.282 RESID 109 (L): C 180.444 180.444 179.377 1.067 RESID 109 (L): CA 58.183 58.183 58.312 -0.129 RESID 109 (L): CB 42.392 42.392 41.323 1.069 RESID 109 (L): H 7.924 7.924 7.551 0.373 RESID 110 (Y): N 120.798 120.798 117.363 3.435 RESID 110 (Y): HA 4.193 4.193 4.438 -0.245 RESID 110 (Y): C 180.574 180.574 177.465 3.109 RESID 110 (Y): CA 61.602 61.602 60.730 0.872 RESID 110 (Y): CB 37.833 37.833 37.337 0.496 RESID 110 (Y): H 8.761 8.761 7.914 0.847 RESID 111 (A): N 123.703 123.703 121.267 2.436 RESID 111 (A): HA 4.362 4.362 3.846 0.516 RESID 111 (A): C 180.314 180.314 179.484 0.830 RESID 111 (A): CA 55.660 55.660 54.157 1.503 RESID 111 (A): CB 18.461 18.461 17.877 0.584 RESID 111 (A): H 8.668 8.668 7.256 1.412 RESID 112 (S): N 112.404 112.404 113.542 -1.138 RESID 112 (S): HA 4.360 4.360 4.206 0.154 RESID 112 (S): C 176.949 176.949 175.877 1.072 RESID 112 (S): CA 60.869 60.869 60.646 0.223 RESID 112 (S): CB 63.474 63.474 63.542 -0.068 RESID 112 (S): H 8.532 8.532 7.948 0.584 RESID 113 (S): N 115.828 115.828 118.703 -2.875 RESID 113 (S): HA 4.552 4.552 4.313 0.239 RESID 113 (S): C 173.390 173.390 175.359 -1.969 RESID 113 (S): CA 60.218 60.218 61.339 -1.121 RESID 113 (S): CB 63.393 63.393 62.794 0.599 RESID 113 (S): H 7.607 7.607 7.687 -0.080 RESID 114 (V): N 119.484 119.484 121.686 -2.202 RESID 114 (V): HA 3.357 3.357 3.490 -0.134 RESID 114 (V): C 176.016 176.016 177.384 -1.368 RESID 114 (V): CA 64.614 64.614 66.949 -2.335 RESID 114 (V): CB 31.891 31.891 31.496 0.395 RESID 114 (V): H 6.999 6.999 7.402 -0.403 RESID 115 (R): N 121.686 121.686 117.840 3.846 RESID 115 (R): HA 3.700 3.700 3.987 -0.287 RESID 115 (R): C 178.360 178.360 177.126 1.234 RESID 115 (R): CA 59.892 59.892 58.340 1.552 RESID 115 (R): CB 29.205 29.205 28.634 0.570 RESID 115 (R): H 7.740 7.740 8.563 -0.823 RESID 116 (A): N 121.346 121.346 121.843 -0.497 RESID 116 (A): HA 4.039 4.039 4.147 -0.108 RESID 116 (A): C 180.335 180.335 179.090 1.245 RESID 116 (A): CA 54.764 54.764 54.375 0.389 RESID 116 (A): CB 17.891 17.891 19.360 -1.470 RESID 116 (A): H 7.737 7.737 7.174 0.563 RESID 117 (L): N 119.203 119.203 116.926 2.277 RESID 117 (L): HA 3.655 3.655 4.037 -0.382 RESID 117 (L): C 177.449 177.449 178.579 -1.130 RESID 117 (L): CA 57.857 57.857 57.699 0.158 RESID 117 (L): CB 41.578 41.578 41.159 0.419 RESID 117 (L): H 6.785 6.785 8.160 -1.375 RESID 118 (K): N 114.804 114.804 119.717 -4.913 RESID 118 (K): HA 4.362 4.362 3.672 0.690 RESID 118 (K): C 178.686 178.686 177.612 1.074 RESID 118 (K): CA 59.974 59.974 58.871 1.103 RESID 118 (K): CB 32.461 32.461 32.275 0.186 RESID 118 (K): H 8.132 8.132 7.755 0.377 RESID 119 (A): N 119.833 119.833 120.381 -0.548 RESID 119 (A): HA 4.157 4.157 4.332 -0.175 RESID 119 (A): C 180.183 180.183 180.460 -0.277 RESID 119 (A): CA 54.439 54.439 54.618 -0.179 RESID 119 (A): CB 18.379 18.379 17.873 0.506 RESID 119 (A): H 8.068 8.068 7.760 0.308 RESID 120 (S): N 112.312 112.312 114.702 -2.390 RESID 120 (S): HA 4.073 4.073 4.233 -0.160 RESID 120 (S): C 175.799 175.799 175.485 0.314 RESID 120 (S): CA 61.602 61.602 60.703 0.899 RESID 120 (S): CB 63.555 63.555 63.218 0.337 RESID 120 (S): H 7.713 7.713 7.670 0.043 RESID 121 (L): N 116.812 116.812 119.586 -2.774 RESID 121 (L): HA 4.085 4.085 4.194 -0.109 RESID 121 (L): C 176.125 176.125 175.883 0.242 RESID 121 (L): CA 55.904 55.904 53.624 2.280 RESID 121 (L): CB 41.252 41.252 41.922 -0.670 RESID 121 (L): H 7.272 7.272 7.136 0.136 RESID 122 (G): N 108.734 108.734 106.001 2.733 RESID 122 (G): C 176.754 176.754 175.065 1.689 RESID 122 (G): CA 47.276 47.276 45.498 1.778 RESID 122 (G): H 7.377 7.377 7.258 0.119 RESID 123 (L): N 116.950 116.950 118.540 -1.590 RESID 123 (L): HA 4.145 4.145 4.489 -0.344 RESID 123 (L): C 178.187 178.187 177.705 0.482 RESID 123 (L): CA 53.950 53.950 53.689 0.261 RESID 123 (L): CB 41.903 41.903 41.151 0.752 RESID 123 (L): H 8.201 8.201 7.856 0.345 RESID 124 (E): N 120.328 120.328 120.712 -0.384 RESID 124 (E): HA 3.704 3.704 3.936 -0.232 RESID 124 (E): C 176.970 176.970 177.594 -0.624 RESID 124 (E): CA 60.462 60.462 59.461 1.001 RESID 124 (E): CB 29.205 29.205 29.012 0.194 RESID 124 (E): H 9.213 9.213 8.603 0.610 RESID 125 (S): N 110.938 110.938 113.955 -3.017 RESID 125 (S): HA 4.456 4.456 4.389 0.067 RESID 125 (S): C 174.475 174.475 173.909 0.566 RESID 125 (S): CA 58.590 58.590 58.118 0.472 RESID 125 (S): CB 63.555 63.555 63.184 0.371 RESID 125 (S): H 8.308 8.308 8.315 -0.007 RESID 126 (L): N 121.193 121.193 120.742 0.451 RESID 126 (L): HA 4.469 4.469 3.761 0.708 RESID 126 (L): C 177.774 177.774 175.618 2.156 RESID 126 (L): CA 54.927 54.927 53.055 1.872 RESID 126 (L): CB 42.066 42.066 43.529 -1.463 RESID 126 (L): H 7.178 7.178 7.182 -0.004 RESID 127 (F): N 125.109 125.109 117.487 7.622 RESID 127 (F): HA 4.348 4.348 4.793 -0.445 RESID 127 (F): C 173.542 173.542 174.547 -1.005 RESID 127 (F): CA 59.816 59.816 56.962 2.853 RESID 127 (F): CB 39.950 39.950 41.002 -1.052 RESID 127 (F): H 9.050 9.050 7.907 1.143 RESID 128 (Q): N 125.953 125.953 123.301 2.652 RESID 128 (Q): HA 5.510 5.510 5.444 0.066 RESID 128 (Q): C 174.736 174.736 174.590 0.146 RESID 128 (Q): CA 53.532 53.532 54.806 -1.274 RESID 128 (Q): CB 31.973 31.973 32.080 -0.107 RESID 128 (Q): H 7.618 7.618 8.764 -1.146 RESID 129 (V): N 123.703 123.703 127.513 -3.810 RESID 129 (V): HA 4.075 4.075 4.447 -0.372 RESID 129 (V): C 174.736 174.736 174.150 0.586 RESID 129 (V): CA 61.439 61.439 60.972 0.467 RESID 129 (V): CB 34.984 34.984 34.828 0.156 RESID 129 (V): H 8.948 8.948 9.202 -0.254 RESID 130 (Q): N 129.187 129.187 125.858 3.329 RESID 130 (Q): HA 4.731 4.731 4.746 -0.015 RESID 130 (Q): C 173.780 173.780 174.672 -0.892 RESID 130 (Q): CA 55.009 55.009 54.864 0.145 RESID 130 (Q): CB 28.391 28.391 30.111 -1.720 RESID 130 (Q): H 8.988 8.988 8.562 0.426 RESID 131 (A): N 127.359 127.359 125.490 1.869 RESID 131 (A): HA 4.816 4.816 5.062 -0.246 RESID 131 (A): C 174.909 174.909 176.148 -1.239 RESID 131 (A): CA 50.765 50.765 50.649 0.116 RESID 131 (A): CB 23.751 23.751 22.445 1.306 RESID 131 (A): H 8.663 8.663 8.846 -0.183 RESID 132 (S): N 116.281 116.281 119.316 -3.035 RESID 132 (S): HA 4.085 4.085 4.676 -0.591 RESID 132 (S): C 172.087 172.087 174.743 -2.656 RESID 132 (S): CA 57.667 57.667 59.649 -1.982 RESID 132 (S): CB 65.916 65.916 63.784 2.132 RESID 132 (S): H 9.369 9.369 9.087 0.282 RESID 133 (E): N 119.487 119.487 117.094 2.393 RESID 133 (E): HA 4.827 4.827 4.566 0.261 RESID 133 (E): C 177.666 177.666 177.309 0.357 RESID 133 (E): CA 54.998 54.998 55.268 -0.270 RESID 133 (E): CB 33.112 33.112 30.205 2.907 RESID 133 (E): H 7.739 7.739 7.726 0.013 RESID 134 (M): N 122.237 122.237 114.778 7.459 RESID 134 (M): HA 4.529 4.529 4.277 0.252 RESID 134 (M): C 180.856 180.856 176.616 4.240 RESID 134 (M): CA 56.593 56.593 58.538 -1.945 RESID 134 (M): CB 29.042 29.042 32.737 -3.695 RESID 134 (M): H 9.143 9.143 8.376 0.767 RESID 135 (S): N 116.214 116.214 113.195 3.019 RESID 135 (S): HA 4.205 4.205 4.378 -0.173 RESID 135 (S): C 176.993 176.993 176.373 0.620 RESID 135 (S): CA 61.216 61.216 60.834 0.382 RESID 135 (S): CB 62.253 62.253 63.420 -1.167 RESID 135 (S): H 8.659 8.659 8.551 0.108 RESID 136 (D): N 122.296 122.296 121.555 0.741 RESID 136 (D): HA 4.553 4.553 4.628 -0.075 RESID 136 (D): C 175.647 175.647 177.499 -1.852 RESID 136 (D): CA 56.881 56.881 56.084 0.797 RESID 136 (D): CB 41.659 41.659 41.320 0.339 RESID 136 (D): H 7.861 7.861 7.854 0.007 RESID 137 (L): N 113.859 113.859 112.942 0.917 RESID 137 (L): HA 4.517 4.517 4.670 -0.153 RESID 137 (L): C 176.038 176.038 176.187 -0.149 RESID 137 (L): CA 53.218 53.218 54.107 -0.889 RESID 137 (L): CB 41.822 41.822 41.839 -0.017 RESID 137 (L): H 7.617 7.617 7.333 0.284 RESID 138 (D): N 119.906 119.906 121.396 -1.490 RESID 138 (D): HA 4.325 4.325 4.603 -0.278 RESID 138 (D): C 175.842 175.842 177.328 -1.486 RESID 138 (D): CA 55.985 55.985 54.528 1.457 RESID 138 (D): CB 43.287 43.287 43.010 0.277 RESID 138 (D): H 7.119 7.119 7.205 -0.086 RESID 139 (E): N 128.062 128.062 126.524 1.538 RESID 139 (E): HA 3.309 3.309 3.924 -0.615 RESID 139 (E): C 177.275 177.275 177.989 -0.714 RESID 139 (E): CA 60.299 60.299 58.681 1.618 RESID 139 (E): CB 30.508 30.508 29.067 1.441 RESID 139 (E): H 8.943 8.943 8.868 0.075 RESID 140 (K): N 115.993 115.993 119.246 -3.253 RESID 140 (K): HA 3.894 3.894 4.020 -0.126 RESID 140 (K): C 179.771 179.771 177.816 1.955 RESID 140 (K): CA 59.555 59.555 58.891 0.664 RESID 140 (K): CB 31.973 31.973 31.410 0.563 RESID 140 (K): H 8.243 8.243 8.104 0.139 RESID 141 (S): N 116.877 116.877 116.117 0.760 RESID 141 (S): HA 4.184 4.184 4.545 -0.361 RESID 141 (S): C 175.973 175.973 176.454 -0.481 RESID 141 (S): CA 61.737 61.737 61.365 0.372 RESID 141 (S): CB 62.986 62.986 64.734 -1.748 RESID 141 (S): H 7.856 7.856 7.976 -0.120 RESID 142 (V): N 121.874 121.874 122.766 -0.892 RESID 142 (V): HA 3.776 3.776 3.549 0.227 RESID 142 (V): C 178.165 178.165 177.286 0.879 RESID 142 (V): CA 66.730 66.730 67.329 -0.599 RESID 142 (V): CB 32.380 32.380 31.397 0.983 RESID 142 (V): H 8.476 8.476 7.722 0.754 RESID 143 (K): N 116.141 116.141 120.113 -3.972 RESID 143 (K): HA 3.619 3.619 3.939 -0.320 RESID 143 (K): C 178.512 178.512 178.808 -0.296 RESID 143 (K): CA 61.276 61.276 59.423 1.853 RESID 143 (K): CB 32.136 32.136 31.845 0.291 RESID 143 (K): H 8.157 8.157 7.899 0.258 RESID 144 (S): N 113.862 113.862 115.872 -2.010 RESID 144 (S): HA 4.158 4.158 4.106 0.052 RESID 144 (S): C 177.340 177.340 176.586 0.754 RESID 144 (S): CA 61.769 61.769 61.831 -0.062 RESID 144 (S): CB 62.986 62.986 62.960 0.026 RESID 144 (S): H 7.754 7.754 7.748 0.006 RESID 145 (D): N 123.316 123.316 122.314 1.002 RESID 145 (D): HA 4.408 4.408 4.292 0.116 RESID 145 (D): C 178.708 178.708 178.158 0.550 RESID 145 (D): CA 57.369 57.369 57.217 0.152 RESID 145 (D): CB 40.194 40.194 41.078 -0.883 RESID 145 (D): H 8.172 8.172 8.253 -0.081 RESID 146 (L): N 121.453 121.453 120.910 0.543 RESID 146 (L): HA 3.058 3.058 3.715 -0.657 RESID 146 (L): C 178.447 178.447 178.379 0.068 RESID 146 (L): CA 57.369 57.369 57.702 -0.333 RESID 146 (L): CB 42.636 42.636 41.959 0.678 RESID 146 (L): H 8.186 8.186 7.913 0.273 RESID 147 (M): N 115.468 115.468 117.154 -1.686 RESID 147 (M): HA 4.314 4.314 4.432 -0.118 RESID 147 (M): C 177.839 177.839 178.693 -0.854 RESID 147 (M): CA 56.311 56.311 57.844 -1.533 RESID 147 (M): CB 31.891 31.891 31.321 0.570 RESID 147 (M): H 7.622 7.622 8.058 -0.436 RESID 148 (S): N 115.203 115.203 114.614 0.589 RESID 148 (S): HA 4.338 4.338 4.253 0.085 RESID 148 (S): C 174.953 174.953 176.380 -1.427 RESID 148 (S): CA 60.137 60.137 61.057 -0.920 RESID 148 (S): CB 63.637 63.637 62.837 0.800 RESID 148 (S): H 7.836 7.836 7.752 0.084 RESID 149 (N): N 119.635 119.635 118.965 0.670 RESID 149 (N): HA 4.683 4.683 4.769 -0.086 RESID 149 (N): C 174.953 174.953 177.534 -2.581 RESID 149 (N): CA 54.439 54.439 54.006 0.433 RESID 149 (N): CB 39.706 39.706 38.670 1.036 RESID 149 (N): H 8.040 8.040 7.563 0.477 RESID 150 (Q): N 118.805 118.805 119.591 -0.786 RESID 150 (Q): HA 4.313 4.313 3.940 0.373 RESID 150 (Q): C 175.365 175.365 175.904 -0.539 RESID 150 (Q): CA 55.823 55.823 59.634 -3.811 RESID 150 (Q): CB 29.287 29.287 28.869 0.418 RESID 150 (Q): H 8.041 8.041 7.640 0.401 RESID 151 (R): N 122.082 122.082 114.053 8.029 RESID 151 (R): HA 4.362 4.362 4.584 -0.222 RESID 151 (R): C 175.213 175.213 175.176 0.037 RESID 151 (R): CA 56.332 56.332 55.823 0.509 RESID 151 (R): CB 30.426 30.426 29.648 0.778 RESID 151 (R): H 8.221 8.221 8.056 0.165 N HA C CA CB H RESID 3 (S): 0.857 0.283 -0.458 -1.440 1.225 0.628 RESID 4 (G): 3.632 ----- -0.010 -0.005 ----- 0.010 RESID 5 (V): 0.449 -0.578 1.406 1.319 -2.172 0.495 RESID 6 (K): 1.281 -0.212 -0.185 1.029 -1.303 -0.646 RESID 7 (V): 4.697 -0.297 0.643 1.524 -0.577 0.468 RESID 8 (D): 5.177 -0.331 0.484 3.928 1.274 0.443 RESID 9 (P): ----- 0.047 -0.853 0.959 -0.126 ----- RESID 10 (S): -3.045 0.024 0.923 -0.993 -0.110 0.068 RESID 11 (C): 1.212 -0.169 -0.201 -0.207 -0.274 0.634 RESID 12 (K): -0.774 -0.134 -0.562 0.440 0.499 -0.031 RESID 13 (N): -1.315 -0.150 -0.124 0.056 -0.069 -0.778 RESID 14 (A): -1.911 0.069 0.096 0.969 -0.269 0.589 RESID 15 (Y): -1.582 -0.141 -0.063 1.016 0.999 0.070 RESID 16 (D): 2.446 0.057 0.939 0.464 -0.011 0.497 RESID 17 (L): -0.154 -0.299 -0.394 1.246 0.777 0.163 RESID 18 (L): 0.619 0.060 -1.644 2.481 1.871 -0.042 RESID 19 (H): 0.593 -0.274 -0.991 0.596 0.009 0.816 RESID 20 (N): -0.955 -0.032 1.005 -0.489 -1.451 0.804 RESID 21 (K): -6.070 0.293 -1.873 -1.820 0.592 -1.672 RESID 22 (H): 0.451 0.452 -0.317 0.054 -1.618 -1.589 RESID 23 (Q): -3.682 0.171 -0.492 -2.216 1.304 -0.175 RESID 24 (H): 0.545 -0.710 1.590 -1.809 0.364 -1.095 RESID 25 (S): -0.806 -0.238 -1.041 1.221 -0.595 -0.720 RESID 26 (Y): -10.746 0.625 -1.434 -3.058 2.724 -1.175 RESID 27 (I): -5.462 -0.567 0.544 1.090 2.484 -0.023 RESID 28 (I): -4.232 0.454 0.419 -0.041 1.100 -0.121 RESID 29 (F): -0.883 0.736 -0.793 -1.174 0.669 1.054 RESID 30 (K): -1.248 0.536 -0.955 0.050 1.499 -0.280 RESID 31 (I): -1.685 -0.203 -0.324 1.208 -2.811 -0.266 RESID 32 (D): 3.602 -0.473 ----- 0.410 -5.556 0.997 RESID 33 (K): ----- 0.388 -0.833 -0.670 -2.762 ----- RESID 34 (N): -1.733 0.258 -1.599 -1.059 1.147 -0.245 RESID 35 (D): -3.482 ----- -0.036 0.778 2.682 -0.153 RESID 36 (T): ----- 0.189 1.841 -1.882 3.241 ----- RESID 37 (A): -4.862 -0.138 -0.101 1.184 -0.577 -0.127 RESID 38 (I): 0.508 -0.292 -1.082 0.105 0.217 0.557 RESID 39 (V): -9.333 -0.499 0.227 0.473 -1.503 -0.112 RESID 40 (V): -3.449 -0.112 -0.096 -0.073 1.341 -0.391 RESID 41 (E): 3.442 -0.064 -0.560 0.187 1.482 0.332 RESID 42 (K): -4.606 0.101 -0.147 -0.609 1.556 -0.383 RESID 43 (V): -7.963 -0.534 -0.097 -0.008 -0.133 -0.179 RESID 44 (G): -3.387 ----- 0.550 -0.104 ----- -1.235 RESID 45 (E): 4.608 -0.148 -3.059 -0.236 -0.348 0.527 RESID 48 (A): -3.359 -0.314 1.460 1.699 -2.385 -0.283 RESID 49 (P): ----- -0.151 0.389 0.267 -0.501 ----- RESID 50 (Y): 9.349 -0.309 0.578 1.903 1.191 0.214 RESID 51 (A): -6.007 0.334 0.323 0.230 1.171 1.376 RESID 52 (E): -1.518 -0.017 -0.419 0.171 0.346 0.060 RESID 53 (F): 1.017 -1.283 -1.792 -1.246 -2.725 -0.819 RESID 54 (V): -0.454 -1.140 -0.428 0.742 -0.350 -0.663 RESID 55 (E): -2.753 -0.110 -0.072 -1.485 -0.028 -0.963 RESID 56 (E): 1.221 -0.181 0.396 -0.074 -0.615 -0.079 RESID 57 (M): -1.750 -0.445 0.097 -0.527 -1.977 0.696 RESID 58 (K): -0.969 -0.330 -0.523 0.717 0.753 -0.298 RESID 59 (K): -2.037 -0.218 0.688 0.408 0.659 -0.575 RESID 60 (L): -2.878 -0.190 1.154 0.278 0.434 -0.044 RESID 61 (V): -10.851 0.696 -0.248 -5.124 0.592 -0.749 RESID 62 (E): 5.272 -0.014 -0.628 1.106 0.516 -0.257 RESID 63 (D): -1.144 -0.136 0.942 0.307 -1.517 0.926 RESID 64 (G): -0.765 ----- 0.711 0.483 ----- 0.076 RESID 65 (K): -5.147 -0.158 0.456 0.694 1.783 -0.204 RESID 66 (E): -2.179 -0.060 -0.954 -0.957 3.006 -0.544 RESID 67 (C): -6.643 -0.509 2.177 -0.639 -2.126 -0.638 RESID 68 (R): -3.098 0.163 2.636 0.479 1.371 -0.795 RESID 69 (Y): -2.960 0.583 0.958 -1.806 2.937 0.440 RESID 70 (A): 0.217 0.732 -0.340 1.290 1.022 0.630 RESID 71 (A): -0.158 0.212 0.378 0.969 -1.838 -0.203 RESID 72 (V): -0.601 0.030 -0.238 1.247 -0.467 0.029 RESID 73 (D): 1.846 -0.150 1.189 1.751 -2.178 0.948 RESID 74 (V): 7.777 -0.126 -0.135 1.427 -1.801 1.462 RESID 75 (E): -1.239 0.270 0.893 0.724 3.071 0.034 RESID 76 (V): -2.898 0.250 -1.059 -1.069 2.136 0.481 RESID 77 (T): -2.292 0.299 0.062 0.762 1.702 -0.191 RESID 78 (V): -5.285 0.040 -0.141 -0.171 0.057 0.182 RESID 79 (Q): -4.418 -0.072 0.049 -1.057 0.804 -0.196 RESID 80 (R): -0.746 -0.399 0.787 2.399 -0.976 0.231 RESID 81 (Q): 2.877 -0.067 -0.044 0.078 0.004 0.212 RESID 82 (G): 4.056 ----- -0.004 0.676 ----- 0.005 RESID 83 (A): 1.786 -0.232 0.695 0.671 -0.461 0.376 RESID 84 (E): -1.934 -0.050 0.422 0.844 1.073 -0.354 RESID 85 (G): -1.276 ----- 0.332 -0.331 ----- 0.207 RESID 86 (T): -4.578 0.415 0.369 -0.861 2.935 0.030 RESID 87 (S): -3.681 0.070 -1.029 1.060 1.102 -0.058 RESID 88 (T): -4.375 0.544 -0.552 -0.090 2.361 -0.215 RESID 89 (L): -2.895 -0.091 -1.295 0.678 0.408 0.731 RESID 90 (N): -1.376 0.453 -0.305 1.545 1.275 -0.345 RESID 91 (K): 0.773 -0.112 -1.271 0.069 0.998 0.667 RESID 92 (V): -2.846 0.668 0.928 0.070 -0.925 -0.335 RESID 93 (I): -8.195 0.280 0.726 0.366 -0.840 0.114 RESID 94 (F): -7.055 0.356 -0.631 0.283 1.374 -0.221 RESID 95 (V): -1.312 -0.069 -0.871 0.455 3.786 0.030 RESID 96 (Q): -2.972 0.243 -1.826 0.842 2.474 0.226 RESID 97 (Y): 3.851 -0.007 -0.419 -0.892 2.726 0.570 RESID 98 (C): 4.460 -0.004 ----- -1.636 -1.988 -0.925 RESID 99 (P): ----- 0.241 1.332 -0.642 -0.087 ----- RESID 100 (D): -0.397 -0.251 0.485 2.064 -0.226 0.128 RESID 101 (N): -3.851 0.073 0.676 0.057 0.062 -0.010 RESID 102 (A): -1.836 0.066 ----- 1.007 -1.342 -0.170 RESID 103 (P): ----- -0.019 0.532 0.652 0.166 ----- RESID 104 (V): 2.897 -0.117 -0.955 0.490 0.403 0.108 RESID 105 (R): -0.857 -0.065 0.512 0.132 0.190 0.213 RESID 106 (R): -1.891 0.004 -0.416 -0.352 -0.101 -0.724 RESID 107 (R): -1.097 -0.290 1.041 1.567 0.527 -0.416 RESID 108 (M): -1.922 0.103 0.900 1.120 0.432 0.414 RESID 109 (L): 4.274 0.282 1.067 -0.129 1.069 0.373 RESID 110 (Y): 3.435 -0.245 3.109 0.872 0.496 0.847 RESID 111 (A): 2.436 0.516 0.830 1.503 0.584 1.412 RESID 112 (S): -1.138 0.154 1.072 0.223 -0.068 0.584 RESID 113 (S): -2.875 0.239 -1.969 -1.121 0.599 -0.080 RESID 114 (V): -2.202 -0.134 -1.368 -2.335 0.395 -0.403 RESID 115 (R): 3.846 -0.287 1.234 1.552 0.570 -0.823 RESID 116 (A): -0.497 -0.108 1.245 0.389 -1.470 0.563 RESID 117 (L): 2.277 -0.382 -1.130 0.158 0.419 -1.375 RESID 118 (K): -4.913 0.690 1.074 1.103 0.186 0.377 RESID 119 (A): -0.548 -0.175 -0.277 -0.179 0.506 0.308 RESID 120 (S): -2.390 -0.160 0.314 0.899 0.337 0.043 RESID 121 (L): -2.774 -0.109 0.242 2.280 -0.670 0.136 RESID 122 (G): 2.733 ----- 1.689 1.778 ----- 0.119 RESID 123 (L): -1.590 -0.344 0.482 0.261 0.752 0.345 RESID 124 (E): -0.384 -0.232 -0.624 1.001 0.194 0.610 RESID 125 (S): -3.017 0.067 0.566 0.472 0.371 -0.007 RESID 126 (L): 0.451 0.708 2.156 1.872 -1.463 -0.004 RESID 127 (F): 7.622 -0.445 -1.005 2.853 -1.052 1.143 RESID 128 (Q): 2.652 0.066 0.146 -1.274 -0.107 -1.146 RESID 129 (V): -3.810 -0.372 0.586 0.467 0.156 -0.254 RESID 130 (Q): 3.329 -0.015 -0.892 0.145 -1.720 0.426 RESID 131 (A): 1.869 -0.246 -1.239 0.116 1.306 -0.183 RESID 132 (S): -3.035 -0.591 -2.656 -1.982 2.132 0.282 RESID 133 (E): 2.393 0.261 0.357 -0.270 2.907 0.013 RESID 134 (M): 7.459 0.252 4.240 -1.945 -3.695 0.767 RESID 135 (S): 3.019 -0.173 0.620 0.382 -1.167 0.108 RESID 136 (D): 0.741 -0.075 -1.852 0.797 0.339 0.007 RESID 137 (L): 0.917 -0.153 -0.149 -0.889 -0.017 0.284 RESID 138 (D): -1.490 -0.278 -1.486 1.457 0.277 -0.086 RESID 139 (E): 1.538 -0.615 -0.714 1.618 1.441 0.075 RESID 140 (K): -3.253 -0.126 1.955 0.664 0.563 0.139 RESID 141 (S): 0.760 -0.361 -0.481 0.372 -1.748 -0.120 RESID 142 (V): -0.892 0.227 0.879 -0.599 0.983 0.754 RESID 143 (K): -3.972 -0.320 -0.296 1.853 0.291 0.258 RESID 144 (S): -2.010 0.052 0.754 -0.062 0.026 0.006 RESID 145 (D): 1.002 0.116 0.550 0.152 -0.883 -0.081 RESID 146 (L): 0.543 -0.657 0.068 -0.333 0.678 0.273 RESID 147 (M): -1.686 -0.118 -0.854 -1.533 0.570 -0.436 RESID 148 (S): 0.589 0.085 -1.427 -0.920 0.800 0.084 RESID 149 (N): 0.670 -0.086 -2.581 0.433 1.036 0.477 RESID 150 (Q): -0.786 0.373 -0.539 -3.811 0.418 0.401 RESID 151 (R): 8.029 -0.222 0.037 0.509 0.778 0.165 DATA CS_STAT_INFO N RMS: 3.601 ppm Count: 142 Average Difference: 0.754 +/- 3.534 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 153 Average Difference: 0.029 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 145 Average Difference: -0.022 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 148 Average Difference: -0.206 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 142 Average Difference: -0.257 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 142 Average Difference: -0.035 +/- 0.569 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 122.796 3.359 RESID 2 (A): HA 4.342 4.342 4.338 0.004 RESID 2 (A): C 177.458 177.458 177.350 0.108 RESID 2 (A): CA 52.816 52.816 52.291 0.525 RESID 2 (A): CB 19.437 19.437 18.642 0.795 RESID 2 (A): H 8.404 8.404 8.130 0.274 RESID 3 (S): N 115.406 115.406 113.255 2.151 RESID 3 (S): HA 4.409 4.409 4.247 0.162 RESID 3 (S): C 174.739 174.739 174.801 -0.062 RESID 3 (S): CA 58.346 58.346 59.506 -1.160 RESID 3 (S): CB 64.207 64.207 62.359 1.848 RESID 3 (S): H 8.283 8.283 7.449 0.834 RESID 4 (G): N 110.853 110.853 104.866 5.987 RESID 4 (G): C 173.502 173.502 173.552 -0.050 RESID 4 (G): CA 45.078 45.078 44.936 0.142 RESID 4 (G): H 8.358 8.358 8.447 -0.089 RESID 5 (V): N 119.781 119.781 121.295 -1.514 RESID 5 (V): HA 3.883 3.883 4.504 -0.621 RESID 5 (V): C 175.390 175.390 176.137 -0.747 RESID 5 (V): CA 62.518 62.518 61.724 0.794 RESID 5 (V): CB 32.705 32.705 31.851 0.854 RESID 5 (V): H 7.836 7.836 7.767 0.069 RESID 6 (K): N 124.873 124.873 128.321 -3.448 RESID 6 (K): HA 4.469 4.469 4.464 0.005 RESID 6 (K): C 175.278 175.278 175.678 -0.400 RESID 6 (K): CA 54.927 54.927 54.640 0.287 RESID 6 (K): CB 34.577 34.577 33.392 1.185 RESID 6 (K): H 7.988 7.988 8.718 -0.730 RESID 7 (V): N 122.213 122.213 118.866 3.347 RESID 7 (V): HA 3.883 3.883 4.142 -0.259 RESID 7 (V): C 175.756 175.756 174.804 0.952 RESID 7 (V): CA 62.334 62.334 61.627 0.707 RESID 7 (V): CB 32.054 32.054 31.926 0.128 RESID 7 (V): H 8.757 8.757 8.310 0.447 RESID 8 (D): N 131.718 131.718 129.638 2.080 RESID 8 (D): HA 4.673 4.673 4.931 -0.258 RESID 8 (D): C 176.237 176.237 175.795 0.442 RESID 8 (D): CA 54.439 54.439 50.623 3.816 RESID 8 (D): CB 44.590 44.590 43.106 1.484 RESID 8 (D): H 8.820 8.820 8.290 0.530 RESID 9 (P): HA 4.384 4.384 4.271 0.113 RESID 9 (P): C 177.535 177.535 178.695 -1.160 RESID 9 (P): CA 65.509 65.509 64.802 0.707 RESID 9 (P): CB 32.054 32.054 32.200 -0.146 RESID 10 (S): N 113.842 113.842 115.099 -1.257 RESID 10 (S): HA 4.265 4.265 4.285 -0.020 RESID 10 (S): C 177.666 177.666 176.693 0.973 RESID 10 (S): CA 61.541 61.541 61.978 -0.437 RESID 10 (S): CB 62.660 62.660 62.553 0.107 RESID 10 (S): H 8.811 8.811 9.265 -0.454 RESID 11 (C): N 121.231 121.231 120.851 0.380 RESID 11 (C): HA 4.146 4.146 4.326 -0.180 RESID 11 (C): C 176.211 176.211 176.171 0.040 RESID 11 (C): CA 62.986 62.986 60.995 1.991 RESID 11 (C): CB 27.496 27.496 26.879 0.617 RESID 11 (C): H 8.459 8.459 7.603 0.856 RESID 12 (K): N 119.862 119.862 120.950 -1.088 RESID 12 (K): HA 3.946 3.946 4.002 -0.056 RESID 12 (K): C 177.687 177.687 178.550 -0.863 RESID 12 (K): CA 59.241 59.241 58.708 0.534 RESID 12 (K): CB 32.461 32.461 31.946 0.515 RESID 12 (K): H 7.615 7.615 7.635 -0.020 RESID 13 (N): N 116.871 116.871 117.580 -0.709 RESID 13 (N): HA 4.468 4.468 4.474 -0.006 RESID 13 (N): C 177.297 177.297 177.419 -0.122 RESID 13 (N): CA 56.637 56.637 56.237 0.400 RESID 13 (N): CB 38.485 38.485 38.600 -0.115 RESID 13 (N): H 7.489 7.489 8.375 -0.886 RESID 14 (A): N 119.990 119.990 121.783 -1.793 RESID 14 (A): HA 4.241 4.241 4.311 -0.070 RESID 14 (A): C 179.077 179.077 179.277 -0.200 RESID 14 (A): CA 55.578 55.578 54.657 0.921 RESID 14 (A): CB 18.461 18.461 18.475 -0.014 RESID 14 (A): H 8.054 8.054 7.447 0.607 RESID 15 (Y): N 118.280 118.280 119.895 -1.615 RESID 15 (Y): HA 4.051 4.051 4.247 -0.196 RESID 15 (Y): C 177.123 177.123 178.094 -0.971 RESID 15 (Y): CA 62.741 62.741 61.681 1.060 RESID 15 (Y): CB 39.461 39.461 38.624 0.836 RESID 15 (Y): H 8.380 8.380 8.226 0.154 RESID 16 (D): N 121.008 121.008 119.966 1.042 RESID 16 (D): HA 4.302 4.302 4.211 0.091 RESID 16 (D): C 179.185 179.185 177.550 1.635 RESID 16 (D): CA 58.102 58.102 57.918 0.184 RESID 16 (D): CB 40.357 40.357 40.882 -0.525 RESID 16 (D): H 8.722 8.722 8.562 0.160 RESID 17 (L): N 119.368 119.368 117.066 2.302 RESID 17 (L): HA 3.867 3.867 4.113 -0.246 RESID 17 (L): C 178.708 178.708 178.360 0.348 RESID 17 (L): CA 58.102 58.102 56.750 1.352 RESID 17 (L): CB 42.066 42.066 41.908 0.158 RESID 17 (L): H 7.477 7.477 7.508 -0.031 RESID 18 (L): N 121.503 121.503 114.351 7.152 RESID 18 (L): HA 4.098 4.098 4.294 -0.196 RESID 18 (L): C 176.580 176.580 178.059 -1.479 RESID 18 (L): CA 59.902 59.902 56.534 3.368 RESID 18 (L): CB 43.625 43.625 41.078 2.547 RESID 18 (L): H 7.762 7.762 7.416 0.346 RESID 19 (H): N 116.605 116.605 120.038 -3.433 RESID 19 (H): HA 3.741 3.741 4.121 -0.380 RESID 19 (H): C 174.627 174.627 175.893 -1.266 RESID 19 (H): CA 58.904 58.904 59.593 -0.689 RESID 19 (H): CB 30.019 30.019 30.154 -0.135 RESID 19 (H): H 8.983 8.983 7.385 1.598 RESID 20 (N): N 112.497 112.497 113.592 -1.095 RESID 20 (N): HA 4.565 4.565 4.856 -0.291 RESID 20 (N): C 176.624 176.624 174.742 1.882 RESID 20 (N): CA 54.195 54.195 53.581 0.614 RESID 20 (N): CB 38.580 38.580 39.407 -0.827 RESID 20 (N): H 8.308 8.308 8.337 -0.029 RESID 21 (K): N 113.544 113.544 118.775 -5.231 RESID 21 (K): HA 4.408 4.408 4.383 0.025 RESID 21 (K): C 175.669 175.669 176.469 -0.800 RESID 21 (K): CA 55.291 55.291 56.615 -1.324 RESID 21 (K): CB 33.275 33.275 33.519 -0.244 RESID 21 (K): H 6.621 6.621 7.659 -1.038 RESID 22 (H): N 115.701 115.701 116.559 -0.858 RESID 22 (H): HA 4.719 4.719 4.291 0.428 RESID 22 (H): C 174.670 174.670 174.402 0.268 RESID 22 (H): CA 56.332 56.332 56.920 -0.588 RESID 22 (H): CB 25.721 25.721 27.314 -1.593 RESID 22 (H): H 6.838 6.838 8.133 -1.295 RESID 23 (Q): N 114.330 114.330 115.935 -1.605 RESID 23 (Q): HA 4.015 4.015 4.032 -0.017 RESID 23 (Q): C 174.041 174.041 174.749 -0.708 RESID 23 (Q): CA 56.311 56.311 57.029 -0.718 RESID 23 (Q): CB 30.685 30.685 29.300 1.385 RESID 23 (Q): H 8.028 8.028 7.624 0.404 RESID 24 (H): N 111.043 111.043 114.466 -3.423 RESID 24 (H): HA 4.146 4.146 4.696 -0.550 RESID 24 (H): C 175.083 175.083 174.332 0.751 RESID 24 (H): CA 53.305 53.305 54.096 -0.791 RESID 24 (H): CB 33.845 33.845 32.721 1.123 RESID 24 (H): H 6.670 6.670 7.307 -0.637 RESID 25 (S): N 115.307 115.307 117.340 -2.033 RESID 25 (S): HA 4.600 4.600 4.379 0.221 RESID 25 (S): C 173.368 173.368 173.367 0.001 RESID 25 (S): CA 59.648 59.648 59.107 0.541 RESID 25 (S): CB 64.532 64.532 64.813 -0.281 RESID 25 (S): H 7.591 7.591 8.087 -0.496 RESID 26 (Y): N 111.318 111.318 113.381 -2.063 RESID 26 (Y): HA 5.354 5.354 5.723 -0.369 RESID 26 (Y): C 173.411 173.411 173.413 -0.002 RESID 26 (Y): CA 56.392 56.392 54.950 1.442 RESID 26 (Y): CB 41.008 41.008 41.629 -0.621 RESID 26 (Y): H 6.635 6.635 7.122 -0.487 RESID 27 (I): N 119.710 119.710 121.507 -1.797 RESID 27 (I): HA 4.529 4.529 5.067 -0.538 RESID 27 (I): C 174.323 174.323 173.768 0.555 RESID 27 (I): CA 60.706 60.706 59.233 1.473 RESID 27 (I): CB 44.020 44.020 42.108 1.912 RESID 27 (I): H 9.191 9.191 9.290 -0.099 RESID 28 (I): N 125.249 125.249 128.825 -3.576 RESID 28 (I): HA 4.804 4.804 4.992 -0.188 RESID 28 (I): C 174.757 174.757 175.088 -0.331 RESID 28 (I): CA 60.951 60.951 59.996 0.955 RESID 28 (I): CB 40.113 40.113 39.412 0.701 RESID 28 (I): H 9.049 9.049 9.364 -0.315 RESID 29 (F): N 126.153 126.153 125.305 0.848 RESID 29 (F): HA 5.725 5.725 5.695 0.030 RESID 29 (F): C 174.193 174.193 173.557 0.636 RESID 29 (F): CA 55.823 55.823 55.116 0.707 RESID 29 (F): CB 42.880 42.880 42.259 0.621 RESID 29 (F): H 9.514 9.514 8.601 0.913 RESID 30 (K): N 116.531 116.531 116.335 0.196 RESID 30 (K): HA 5.151 5.151 5.123 0.028 RESID 30 (K): C 173.411 173.411 175.160 -1.749 RESID 30 (K): CA 54.276 54.276 54.529 -0.253 RESID 30 (K): CB 37.182 37.182 37.136 0.045 RESID 30 (K): H 8.950 8.950 9.345 -0.395 RESID 31 (I): N 120.757 120.757 122.217 -1.460 RESID 31 (I): HA 4.684 4.684 4.681 0.003 RESID 31 (I): C 174.714 174.714 175.853 -1.139 RESID 31 (I): CA 61.846 61.846 61.391 0.455 RESID 31 (I): CB 37.508 37.508 37.467 0.041 RESID 31 (I): H 8.256 8.256 8.318 -0.062 RESID 32 (D): N 130.811 130.811 129.897 0.914 RESID 32 (D): HA 4.445 4.445 4.833 -0.388 RESID 32 (D): CA 53.663 53.663 53.669 -0.006 RESID 32 (D): CB 37.489 37.489 42.137 -4.648 RESID 32 (D): H 9.441 9.441 8.630 0.811 RESID 33 (K): HA 4.314 4.314 4.248 0.066 RESID 33 (K): C 174.759 174.759 175.670 -0.911 RESID 33 (K): CA 56.230 56.230 55.667 0.563 RESID 33 (K): CB 29.205 29.205 33.162 -3.957 RESID 34 (N): N 117.759 117.759 118.386 -0.627 RESID 34 (N): HA 4.684 4.684 4.382 0.302 RESID 34 (N): C 174.736 174.736 175.147 -0.411 RESID 34 (N): CA 54.151 54.151 55.041 -0.890 RESID 34 (N): CB 39.624 39.624 38.656 0.968 RESID 34 (N): H 8.573 8.573 8.550 0.023 RESID 35 (D): N 115.713 115.713 118.980 -3.267 RESID 35 (D): C 175.586 175.586 175.660 -0.074 RESID 35 (D): CA 54.043 54.043 53.094 0.949 RESID 35 (D): CB 42.091 42.091 41.777 0.314 RESID 35 (D): H 8.134 8.134 7.924 0.210 RESID 36 (T): HA 4.565 4.565 4.002 0.563 RESID 36 (T): C 175.517 175.517 173.388 2.129 RESID 36 (T): CA 62.579 62.579 63.444 -0.865 RESID 36 (T): CB 71.858 71.858 68.150 3.708 RESID 37 (A): N 124.761 124.761 128.916 -4.155 RESID 37 (A): HA 5.498 5.498 4.984 0.514 RESID 37 (A): C 175.300 175.300 175.120 0.180 RESID 37 (A): CA 51.481 51.481 50.624 0.857 RESID 37 (A): CB 22.612 22.612 22.643 -0.031 RESID 37 (A): H 8.054 8.054 8.304 -0.250 RESID 38 (I): N 121.171 121.171 121.080 0.091 RESID 38 (I): HA 4.667 4.667 4.979 -0.312 RESID 38 (I): C 174.301 174.301 175.117 -0.816 RESID 38 (I): CA 61.439 61.439 61.599 -0.160 RESID 38 (I): CB 39.217 39.217 38.512 0.705 RESID 38 (I): H 8.623 8.623 8.766 -0.143 RESID 39 (V): N 118.121 118.121 127.512 -9.391 RESID 39 (V): HA 4.673 4.673 4.492 0.181 RESID 39 (V): C 174.974 174.974 173.970 1.004 RESID 39 (V): CA 59.078 59.078 59.356 -0.279 RESID 39 (V): CB 35.473 35.473 36.743 -1.270 RESID 39 (V): H 9.083 9.083 9.208 -0.125 RESID 40 (V): N 121.315 121.315 123.830 -2.515 RESID 40 (V): HA 3.788 3.788 4.164 -0.376 RESID 40 (V): C 175.300 175.300 175.163 0.137 RESID 40 (V): CA 63.800 63.800 63.666 0.134 RESID 40 (V): CB 32.624 32.624 32.072 0.552 RESID 40 (V): H 8.345 8.345 8.496 -0.151 RESID 41 (E): N 130.920 130.920 127.760 3.160 RESID 41 (E): HA 4.409 4.409 4.482 -0.073 RESID 41 (E): C 175.647 175.647 176.545 -0.898 RESID 41 (E): CA 57.206 57.206 57.296 -0.090 RESID 41 (E): CB 33.517 33.517 31.613 1.904 RESID 41 (E): H 9.388 9.388 9.282 0.106 RESID 42 (K): N 115.836 115.836 118.785 -2.949 RESID 42 (K): HA 4.654 4.654 4.679 -0.025 RESID 42 (K): C 173.715 173.715 174.303 -0.588 RESID 42 (K): CA 54.520 54.520 55.269 -0.749 RESID 42 (K): CB 36.857 36.857 35.987 0.870 RESID 42 (K): H 7.523 7.523 8.296 -0.773 RESID 43 (V): N 118.472 118.472 123.273 -4.801 RESID 43 (V): HA 4.445 4.445 4.615 -0.170 RESID 43 (V): C 174.931 174.931 174.442 0.489 RESID 43 (V): CA 59.648 59.648 60.208 -0.560 RESID 43 (V): CB 34.170 34.170 34.689 -0.519 RESID 43 (V): H 8.315 8.315 8.461 -0.146 RESID 44 (G): N 112.479 112.479 116.522 -4.043 RESID 44 (G): C 174.149 174.149 173.520 0.629 RESID 44 (G): CA 43.384 43.384 43.293 0.091 RESID 44 (G): H 7.953 7.953 8.380 -0.427 RESID 45 (E): N 122.999 122.999 121.852 1.147 RESID 45 (E): HA 4.419 4.419 4.449 -0.029 RESID 45 (E): C 175.365 175.365 178.259 -2.894 RESID 45 (E): CA 56.392 56.392 55.884 0.508 RESID 45 (E): CB 30.670 30.670 30.321 0.349 RESID 45 (E): H 8.949 8.949 8.379 0.570 RESID 48 (A): N 124.687 124.687 126.275 -1.588 RESID 48 (A): HA 4.421 4.421 4.844 -0.423 RESID 48 (A): C 176.210 176.210 175.088 1.122 RESID 48 (A): CA 51.508 51.508 49.315 2.193 RESID 48 (A): CB 17.647 17.647 19.088 -1.441 RESID 48 (A): H 7.627 7.627 7.719 -0.092 RESID 49 (P): HA 4.649 4.649 4.567 0.082 RESID 49 (P): C 177.535 177.535 177.179 0.356 RESID 49 (P): CA 62.497 62.497 62.312 0.185 RESID 49 (P): CB 32.136 32.136 32.492 -0.356 RESID 50 (Y): N 127.091 127.091 121.003 6.088 RESID 50 (Y): HA 4.061 4.061 4.236 -0.175 RESID 50 (Y): C 177.427 177.427 177.345 0.082 RESID 50 (Y): CA 62.660 62.660 60.910 1.750 RESID 50 (Y): CB 38.240 38.240 36.902 1.338 RESID 50 (Y): H 9.065 9.065 8.494 0.571 RESID 51 (A): N 117.547 117.547 122.065 -4.518 RESID 51 (A): HA 4.075 4.075 3.972 0.103 RESID 51 (A): C 179.836 179.836 179.714 0.122 RESID 51 (A): CA 55.009 55.009 55.095 -0.086 RESID 51 (A): CB 19.030 19.030 17.604 1.426 RESID 51 (A): H 8.910 8.910 7.975 0.935 RESID 52 (E): N 117.688 117.688 118.633 -0.945 RESID 52 (E): HA 4.026 4.026 4.123 -0.097 RESID 52 (E): C 177.970 177.970 178.799 -0.829 RESID 52 (E): CA 59.241 59.241 58.383 0.858 RESID 52 (E): CB 29.775 29.775 29.774 0.001 RESID 52 (E): H 7.708 7.708 7.673 0.035 RESID 53 (F): N 120.303 120.303 122.498 -2.195 RESID 53 (F): HA 2.974 2.974 4.006 -1.032 RESID 53 (F): C 175.582 175.582 177.091 -1.509 RESID 53 (F): CA 59.892 59.892 60.824 -0.932 RESID 53 (F): CB 36.694 36.694 38.768 -2.074 RESID 53 (F): H 6.778 6.778 8.399 -1.621 RESID 54 (V): N 117.631 117.631 118.145 -0.514 RESID 54 (V): HA 2.351 2.351 3.055 -0.704 RESID 54 (V): C 177.101 177.101 177.889 -0.788 RESID 54 (V): CA 66.893 66.893 66.428 0.465 RESID 54 (V): CB 31.484 31.484 31.409 0.075 RESID 54 (V): H 7.104 7.104 8.387 -1.283 RESID 55 (E): N 118.253 118.253 118.856 -0.603 RESID 55 (E): HA 3.740 3.740 4.013 -0.273 RESID 55 (E): C 178.859 178.859 179.051 -0.192 RESID 55 (E): CA 58.916 58.916 59.229 -0.313 RESID 55 (E): CB 29.287 29.287 29.266 0.021 RESID 55 (E): H 7.592 7.592 7.618 -0.026 RESID 56 (E): N 118.908 118.908 119.339 -0.431 RESID 56 (E): HA 3.847 3.847 4.057 -0.210 RESID 56 (E): C 179.272 179.272 178.159 1.113 RESID 56 (E): CA 58.834 58.834 58.875 -0.041 RESID 56 (E): CB 28.635 28.635 29.425 -0.790 RESID 56 (E): H 8.002 8.002 8.285 -0.283 RESID 57 (M): N 117.937 117.937 117.285 0.652 RESID 57 (M): HA 3.799 3.799 4.295 -0.496 RESID 57 (M): C 177.514 177.514 177.401 0.113 RESID 57 (M): CA 57.044 57.044 57.283 -0.240 RESID 57 (M): CB 30.263 30.263 33.050 -2.787 RESID 57 (M): H 7.838 7.838 7.415 0.423 RESID 58 (K): N 119.343 119.343 120.910 -1.567 RESID 58 (K): HA 3.619 3.619 3.787 -0.168 RESID 58 (K): C 178.339 178.339 178.313 0.026 RESID 58 (K): CA 60.218 60.218 60.077 0.141 RESID 58 (K): CB 32.787 32.787 32.250 0.537 RESID 58 (K): H 8.341 8.341 8.251 0.090 RESID 59 (K): N 114.611 114.611 115.353 -0.742 RESID 59 (K): HA 3.894 3.894 4.308 -0.414 RESID 59 (K): C 178.404 178.404 178.112 0.292 RESID 59 (K): CA 58.916 58.916 58.434 0.482 RESID 59 (K): CB 32.787 32.787 31.849 0.938 RESID 59 (K): H 7.126 7.126 7.703 -0.577 RESID 60 (L): N 117.334 117.334 119.545 -2.211 RESID 60 (L): HA 4.134 4.134 4.268 -0.134 RESID 60 (L): C 179.619 179.619 178.090 1.529 RESID 60 (L): CA 56.718 56.718 57.034 -0.316 RESID 60 (L): CB 43.124 43.124 42.471 0.653 RESID 60 (L): H 7.343 7.343 7.412 -0.069 RESID 61 (V): N 108.515 108.515 118.642 -10.127 RESID 61 (V): HA 4.444 4.444 3.886 0.558 RESID 61 (V): C 177.753 177.753 178.423 -0.670 RESID 61 (V): CA 61.113 61.113 65.833 -4.720 RESID 61 (V): CB 31.973 31.973 31.924 0.049 RESID 61 (V): H 7.730 7.730 7.672 0.058 RESID 62 (E): N 123.907 123.907 119.603 4.304 RESID 62 (E): HA 4.026 4.026 4.059 -0.033 RESID 62 (E): C 176.602 176.602 177.497 -0.895 RESID 62 (E): CA 59.241 59.241 58.492 0.749 RESID 62 (E): CB 29.205 29.205 29.107 0.098 RESID 62 (E): H 7.583 7.583 8.355 -0.772 RESID 63 (D): N 118.203 118.203 119.480 -1.277 RESID 63 (D): HA 4.374 4.374 4.645 -0.271 RESID 63 (D): C 177.557 177.557 175.730 1.827 RESID 63 (D): CA 54.927 54.927 54.314 0.613 RESID 63 (D): CB 40.031 40.031 41.269 -1.238 RESID 63 (D): H 8.584 8.584 7.519 1.065 RESID 64 (G): N 107.534 107.534 106.619 0.915 RESID 64 (G): C 173.281 173.281 172.889 0.392 RESID 64 (G): CA 46.317 46.317 44.652 1.665 RESID 64 (G): H 8.036 8.036 7.198 0.838 RESID 65 (K): N 115.632 115.632 119.931 -4.299 RESID 65 (K): HA 4.206 4.206 4.201 0.005 RESID 65 (K): C 176.233 176.233 175.408 0.825 RESID 65 (K): CA 56.473 56.473 56.253 0.220 RESID 65 (K): CB 34.051 34.051 31.830 2.221 RESID 65 (K): H 8.197 8.197 8.461 -0.264 RESID 66 (E): N 118.786 118.786 123.217 -4.431 RESID 66 (E): HA 4.254 4.254 4.498 -0.244 RESID 66 (E): C 174.063 174.063 175.017 -0.954 RESID 66 (E): CA 55.823 55.823 55.020 0.803 RESID 66 (E): CB 33.031 33.031 31.759 1.272 RESID 66 (E): H 7.775 7.775 8.249 -0.474 RESID 67 (C): N 114.372 114.372 122.819 -8.447 RESID 67 (C): HA 4.206 4.206 4.887 -0.681 RESID 67 (C): C 175.517 175.517 173.226 2.291 RESID 67 (C): CA 56.431 56.431 56.650 -0.219 RESID 67 (C): CB 29.465 29.465 30.379 -0.914 RESID 67 (C): H 7.586 7.586 8.771 -1.185 RESID 68 (R): N 117.544 117.544 120.297 -2.753 RESID 68 (R): HA 4.406 4.406 4.362 0.044 RESID 68 (R): C 176.624 176.624 173.911 2.713 RESID 68 (R): CA 55.334 55.334 54.385 0.949 RESID 68 (R): CB 32.376 32.376 32.855 -0.478 RESID 68 (R): H 7.682 7.682 8.367 -0.685 RESID 69 (Y): N 115.996 115.996 121.070 -5.074 RESID 69 (Y): HA 5.819 5.819 4.748 1.071 RESID 69 (Y): C 175.300 175.300 174.064 1.236 RESID 69 (Y): CA 54.379 54.379 54.993 -0.614 RESID 69 (Y): CB 41.998 41.998 39.748 2.250 RESID 69 (Y): H 8.139 8.139 7.808 0.331 RESID 70 (A): N 121.451 121.451 125.124 -3.673 RESID 70 (A): HA 5.736 5.736 5.411 0.325 RESID 70 (A): C 174.367 174.367 174.987 -0.620 RESID 70 (A): CA 52.458 52.458 49.806 2.652 RESID 70 (A): CB 24.158 24.158 22.839 1.319 RESID 70 (A): H 9.334 9.334 8.598 0.736 RESID 71 (A): N 121.815 121.815 126.617 -4.802 RESID 71 (A): HA 5.868 5.868 5.857 0.011 RESID 71 (A): C 175.495 175.495 175.406 0.089 RESID 71 (A): CA 51.091 51.091 50.207 0.884 RESID 71 (A): CB 21.554 21.554 22.364 -0.810 RESID 71 (A): H 9.059 9.059 9.335 -0.277 RESID 72 (V): N 120.963 120.963 124.037 -3.074 RESID 72 (V): HA 4.505 4.505 5.098 -0.593 RESID 72 (V): C 173.194 173.194 173.417 -0.223 RESID 72 (V): CA 61.276 61.276 59.740 1.536 RESID 72 (V): CB 35.066 35.066 35.414 -0.348 RESID 72 (V): H 8.665 8.665 8.831 -0.166 RESID 73 (D): N 128.360 128.360 129.110 -0.750 RESID 73 (D): HA 4.971 4.971 5.254 -0.283 RESID 73 (D): C 175.256 175.256 174.969 0.287 RESID 73 (D): CA 53.891 53.891 52.507 1.384 RESID 73 (D): CB 41.659 41.659 43.455 -1.796 RESID 73 (D): H 8.896 8.896 8.950 -0.054 RESID 74 (V): N 127.568 127.568 120.861 6.707 RESID 74 (V): HA 4.194 4.194 4.826 -0.632 RESID 74 (V): C 173.846 173.846 174.294 -0.448 RESID 74 (V): CA 61.846 61.846 59.628 2.218 RESID 74 (V): CB 33.682 33.682 35.859 -2.177 RESID 74 (V): H 9.232 9.232 7.671 1.561 RESID 75 (E): N 126.833 126.833 124.221 2.612 RESID 75 (E): HA 4.839 4.839 4.548 0.291 RESID 75 (E): C 175.799 175.799 175.704 0.095 RESID 75 (E): CA 55.578 55.578 55.059 0.520 RESID 75 (E): CB 31.647 31.647 27.933 3.714 RESID 75 (E): H 8.560 8.560 8.421 0.139 RESID 76 (V): N 123.421 123.421 125.955 -2.534 RESID 76 (V): HA 4.432 4.432 4.213 0.219 RESID 76 (V): C 174.562 174.562 175.965 -1.403 RESID 76 (V): CA 60.462 60.462 61.792 -1.330 RESID 76 (V): CB 34.822 34.822 32.858 1.964 RESID 76 (V): H 9.032 9.032 8.727 0.305 RESID 77 (T): N 120.606 120.606 119.340 1.266 RESID 77 (T): HA 4.876 4.876 4.299 0.577 RESID 77 (T): C 173.998 173.998 173.827 0.171 RESID 77 (T): CA 62.172 62.172 61.814 0.358 RESID 77 (T): CB 70.067 70.067 67.682 2.385 RESID 77 (T): H 8.402 8.402 8.377 0.025 RESID 78 (V): N 122.942 122.942 125.405 -2.463 RESID 78 (V): HA 4.384 4.384 4.493 -0.109 RESID 78 (V): C 174.605 174.605 173.928 0.677 RESID 78 (V): CA 60.218 60.218 59.563 0.655 RESID 78 (V): CB 34.740 34.740 35.179 -0.439 RESID 78 (V): H 8.781 8.781 8.524 0.257 RESID 79 (Q): N 123.562 123.562 120.877 2.685 RESID 79 (Q): HA 4.380 4.380 4.486 -0.106 RESID 79 (Q): C 175.647 175.647 174.881 0.766 RESID 79 (Q): CA 55.578 55.578 55.584 -0.006 RESID 79 (Q): CB 29.531 29.531 28.999 0.532 RESID 79 (Q): H 8.527 8.527 8.665 -0.138 RESID 80 (R): N 125.030 125.030 124.194 0.836 RESID 80 (R): HA 4.277 4.277 4.576 -0.299 RESID 80 (R): C 175.864 175.864 176.538 -0.674 RESID 80 (R): CA 55.904 55.904 56.169 -0.265 RESID 80 (R): CB 31.322 31.322 31.414 -0.092 RESID 80 (R): H 8.516 8.516 8.564 -0.048 RESID 81 (Q): N 122.473 122.473 120.244 2.229 RESID 81 (Q): HA 4.205 4.205 4.343 -0.138 RESID 81 (Q): C 176.776 176.776 177.533 -0.757 RESID 81 (Q): CA 56.625 56.625 55.639 0.987 RESID 81 (Q): CB 28.880 28.880 29.177 -0.297 RESID 81 (Q): H 8.609 8.609 8.201 0.408 RESID 82 (G): N 112.685 112.685 109.099 3.586 RESID 82 (G): C 173.498 173.498 173.283 0.215 RESID 82 (G): CA 45.729 45.729 45.377 0.352 RESID 82 (G): H 8.766 8.766 8.642 0.124 RESID 83 (A): N 123.093 123.093 124.627 -1.534 RESID 83 (A): HA 4.409 4.409 4.465 -0.056 RESID 83 (A): C 176.971 176.971 176.536 0.435 RESID 83 (A): CA 52.165 52.165 51.351 0.814 RESID 83 (A): CB 20.251 20.251 19.945 0.305 RESID 83 (A): H 7.965 7.965 8.062 -0.097 RESID 84 (E): N 118.929 118.929 121.287 -2.358 RESID 84 (E): HA 4.254 4.254 4.136 0.118 RESID 84 (E): C 176.928 176.928 176.622 0.306 RESID 84 (E): CA 57.044 57.044 57.081 -0.037 RESID 84 (E): CB 30.426 30.426 29.660 0.766 RESID 84 (E): H 8.390 8.390 8.071 0.319 RESID 85 (G): N 109.042 109.042 115.285 -6.243 RESID 85 (G): C 173.607 173.607 173.220 0.387 RESID 85 (G): CA 44.997 44.997 45.099 -0.102 RESID 85 (G): H 8.220 8.220 8.699 -0.479 RESID 86 (T): N 112.014 112.014 118.458 -6.444 RESID 86 (T): HA 4.792 4.792 4.903 -0.111 RESID 86 (T): C 174.280 174.280 173.695 0.585 RESID 86 (T): CA 61.113 61.113 61.787 -0.674 RESID 86 (T): CB 71.532 71.532 70.821 0.711 RESID 86 (T): H 8.172 8.172 8.140 0.032 RESID 87 (S): N 117.161 117.161 124.492 -7.331 RESID 87 (S): HA 4.744 4.744 4.636 0.108 RESID 87 (S): C 172.956 172.956 174.047 -1.091 RESID 87 (S): CA 57.532 57.532 57.452 0.080 RESID 87 (S): CB 65.428 65.428 63.248 2.180 RESID 87 (S): H 8.782 8.782 9.258 -0.476 RESID 88 (T): N 116.763 116.763 119.382 -2.619 RESID 88 (T): HA 5.151 5.151 5.041 0.110 RESID 88 (T): C 173.650 173.650 174.389 -0.739 RESID 88 (T): CA 61.439 61.439 61.154 0.285 RESID 88 (T): CB 71.125 71.125 68.958 2.167 RESID 88 (T): H 8.404 8.404 8.333 0.071 RESID 89 (L): N 126.308 126.308 127.956 -1.648 RESID 89 (L): HA 4.612 4.612 4.634 -0.022 RESID 89 (L): C 174.171 174.171 175.655 -1.484 RESID 89 (L): CA 54.184 54.184 53.544 0.640 RESID 89 (L): CB 45.078 45.078 44.524 0.554 RESID 89 (L): H 9.039 9.039 8.333 0.706 RESID 90 (N): N 120.749 120.749 121.733 -0.984 RESID 90 (N): HA 5.641 5.641 5.165 0.476 RESID 90 (N): C 174.757 174.757 174.858 -0.101 RESID 90 (N): CA 53.381 53.381 52.513 0.869 RESID 90 (N): CB 40.764 40.764 39.339 1.425 RESID 90 (N): H 8.347 8.347 8.679 -0.332 RESID 91 (K): N 123.843 123.843 122.488 1.355 RESID 91 (K): HA 4.696 4.696 4.584 0.112 RESID 91 (K): C 173.629 173.629 174.852 -1.223 RESID 91 (K): CA 54.314 54.314 54.495 -0.181 RESID 91 (K): CB 36.531 36.531 34.791 1.740 RESID 91 (K): H 9.087 9.087 8.516 0.571 RESID 92 (V): N 123.150 123.150 126.590 -3.440 RESID 92 (V): HA 5.103 5.103 4.376 0.727 RESID 92 (V): C 175.517 175.517 175.025 0.492 RESID 92 (V): CA 61.683 61.683 61.966 -0.283 RESID 92 (V): CB 31.973 31.973 32.421 -0.448 RESID 92 (V): H 8.479 8.479 8.584 -0.105 RESID 93 (I): N 120.433 120.433 129.940 -9.507 RESID 93 (I): HA 5.354 5.354 4.809 0.545 RESID 93 (I): C 174.215 174.215 173.865 0.350 RESID 93 (I): CA 59.262 59.262 59.785 -0.523 RESID 93 (I): CB 41.008 41.008 40.349 0.659 RESID 93 (I): H 9.155 9.155 8.675 0.480 RESID 94 (F): N 122.349 122.349 129.892 -7.543 RESID 94 (F): HA 5.581 5.581 5.201 0.380 RESID 94 (F): C 173.042 173.042 173.470 -0.428 RESID 94 (F): CA 56.397 56.397 54.753 1.644 RESID 94 (F): CB 42.392 42.392 40.360 2.032 RESID 94 (F): H 9.002 9.002 8.936 0.066 RESID 95 (V): N 126.937 126.937 128.904 -1.967 RESID 95 (V): HA 4.706 4.706 4.475 0.231 RESID 95 (V): C 174.128 174.128 174.521 -0.393 RESID 95 (V): CA 60.508 60.508 60.696 -0.188 RESID 95 (V): CB 35.554 35.554 32.586 2.968 RESID 95 (V): H 8.978 8.978 9.181 -0.203 RESID 96 (Q): N 124.946 124.946 127.441 -2.495 RESID 96 (Q): HA 4.732 4.732 3.530 1.202 RESID 96 (Q): C 172.912 172.912 174.321 -1.409 RESID 96 (Q): CA 55.421 55.421 53.985 1.436 RESID 96 (Q): CB 31.403 31.403 29.029 2.374 RESID 96 (Q): H 8.516 8.516 8.391 0.125 RESID 97 (Y): N 129.236 129.236 127.800 1.436 RESID 97 (Y): HA 5.019 5.019 4.683 0.336 RESID 97 (Y): C 174.844 174.844 174.673 0.171 RESID 97 (Y): CA 57.244 57.244 57.907 -0.663 RESID 97 (Y): CB 41.252 41.252 38.131 3.121 RESID 97 (Y): H 9.030 9.030 8.565 0.465 RESID 98 (C): N 127.084 127.084 127.393 -0.309 RESID 98 (C): HA 4.732 4.732 4.759 -0.027 RESID 98 (C): CA 54.602 54.602 55.408 -0.806 RESID 98 (C): CB 29.042 29.042 27.918 1.124 RESID 98 (C): H 8.227 8.227 8.840 -0.613 RESID 99 (P): HA 4.743 4.743 4.375 0.368 RESID 99 (P): C 177.492 177.492 177.156 0.336 RESID 99 (P): CA 62.579 62.579 62.359 0.220 RESID 99 (P): CB 32.461 32.461 32.347 0.114 RESID 100 (D): N 120.420 120.420 120.869 -0.449 RESID 100 (D): HA 4.218 4.218 4.361 -0.143 RESID 100 (D): C 176.993 176.993 175.927 1.066 RESID 100 (D): CA 57.369 57.369 56.167 1.202 RESID 100 (D): CB 40.682 40.682 40.701 -0.019 RESID 100 (D): H 8.584 8.584 8.661 -0.077 RESID 101 (N): N 112.580 112.580 116.573 -3.993 RESID 101 (N): HA 4.791 4.791 4.703 0.088 RESID 101 (N): C 175.256 175.256 174.089 1.167 RESID 101 (N): CA 52.784 52.784 52.809 -0.025 RESID 101 (N): CB 38.078 38.078 38.211 -0.133 RESID 101 (N): H 8.055 8.055 7.979 0.076 RESID 102 (A): N 123.140 123.140 123.590 -0.450 RESID 102 (A): HA 4.541 4.541 4.677 -0.136 RESID 102 (A): CA 51.547 51.547 49.330 2.217 RESID 102 (A): CB 17.402 17.402 19.040 -1.638 RESID 102 (A): H 7.207 7.207 7.335 -0.128 RESID 103 (P): HA 4.432 4.432 4.485 -0.053 RESID 103 (P): C 178.208 178.208 177.610 0.598 RESID 103 (P): CA 63.148 63.148 62.603 0.545 RESID 103 (P): CB 32.380 32.380 32.642 -0.262 RESID 104 (V): N 125.953 125.953 123.089 2.864 RESID 104 (V): HA 3.596 3.596 3.639 -0.043 RESID 104 (V): C 177.210 177.210 178.157 -0.947 RESID 104 (V): CA 66.893 66.893 66.918 -0.025 RESID 104 (V): CB 31.973 31.973 31.731 0.242 RESID 104 (V): H 8.747 8.747 8.548 0.199 RESID 105 (R): N 118.556 118.556 119.902 -1.346 RESID 105 (R): HA 4.085 4.085 4.123 -0.038 RESID 105 (R): C 179.185 179.185 178.495 0.690 RESID 105 (R): CA 59.648 59.648 59.161 0.487 RESID 105 (R): CB 29.694 29.694 29.116 0.578 RESID 105 (R): H 8.866 8.866 8.450 0.416 RESID 106 (R): N 118.188 118.188 119.348 -1.160 RESID 106 (R): HA 4.218 4.218 4.058 0.160 RESID 106 (R): C 177.991 177.991 178.377 -0.386 RESID 106 (R): CA 58.579 58.579 59.589 -1.010 RESID 106 (R): CB 30.101 30.101 29.993 0.108 RESID 106 (R): H 7.140 7.140 8.452 -1.312 RESID 107 (R): N 119.484 119.484 117.831 1.653 RESID 107 (R): HA 4.015 4.015 4.275 -0.260 RESID 107 (R): C 179.424 179.424 178.725 0.699 RESID 107 (R): CA 60.625 60.625 58.281 2.344 RESID 107 (R): CB 30.263 30.263 29.233 1.030 RESID 107 (R): H 8.246 8.246 8.128 0.118 RESID 108 (M): N 117.193 117.193 121.281 -4.088 RESID 108 (M): HA 4.218 4.218 4.260 -0.042 RESID 108 (M): C 178.968 178.968 177.872 1.096 RESID 108 (M): CA 58.671 58.671 57.512 1.159 RESID 108 (M): CB 32.380 32.380 31.996 0.384 RESID 108 (M): H 8.599 8.599 8.051 0.548 RESID 109 (L): N 123.421 123.421 119.730 3.691 RESID 109 (L): HA 4.194 4.194 3.785 0.409 RESID 109 (L): C 180.444 180.444 179.381 1.063 RESID 109 (L): CA 58.183 58.183 58.024 0.159 RESID 109 (L): CB 42.392 42.392 41.411 0.981 RESID 109 (L): H 7.924 7.924 7.815 0.109 RESID 110 (Y): N 120.798 120.798 117.078 3.720 RESID 110 (Y): HA 4.193 4.193 4.041 0.152 RESID 110 (Y): C 180.574 180.574 177.909 2.665 RESID 110 (Y): CA 61.602 61.602 61.633 -0.031 RESID 110 (Y): CB 37.833 37.833 37.684 0.149 RESID 110 (Y): H 8.761 8.761 7.501 1.260 RESID 111 (A): N 123.703 123.703 121.156 2.547 RESID 111 (A): HA 4.362 4.362 4.202 0.160 RESID 111 (A): C 180.314 180.314 179.703 0.611 RESID 111 (A): CA 55.660 55.660 54.823 0.837 RESID 111 (A): CB 18.461 18.461 18.357 0.104 RESID 111 (A): H 8.668 8.668 8.514 0.154 RESID 112 (S): N 112.404 112.404 112.130 0.274 RESID 112 (S): HA 4.360 4.360 4.412 -0.052 RESID 112 (S): C 176.949 176.949 175.485 1.464 RESID 112 (S): CA 60.869 60.869 60.703 0.166 RESID 112 (S): CB 63.474 63.474 63.342 0.132 RESID 112 (S): H 8.532 8.532 8.048 0.484 RESID 113 (S): N 115.828 115.828 117.603 -1.775 RESID 113 (S): HA 4.552 4.552 4.417 0.135 RESID 113 (S): C 173.390 173.390 175.896 -2.506 RESID 113 (S): CA 60.218 60.218 60.003 0.215 RESID 113 (S): CB 63.393 63.393 62.261 1.133 RESID 113 (S): H 7.607 7.607 7.353 0.254 RESID 114 (V): N 119.484 119.484 122.697 -3.213 RESID 114 (V): HA 3.357 3.357 3.900 -0.543 RESID 114 (V): C 176.016 176.016 177.731 -1.715 RESID 114 (V): CA 64.614 64.614 66.812 -2.198 RESID 114 (V): CB 31.891 31.891 30.971 0.920 RESID 114 (V): H 6.999 6.999 7.903 -0.904 RESID 115 (R): N 121.686 121.686 119.477 2.209 RESID 115 (R): HA 3.700 3.700 4.068 -0.368 RESID 115 (R): C 178.360 178.360 178.085 0.275 RESID 115 (R): CA 59.892 59.892 59.248 0.644 RESID 115 (R): CB 29.205 29.205 29.727 -0.522 RESID 115 (R): H 7.740 7.740 8.281 -0.541 RESID 116 (A): N 121.346 121.346 121.600 -0.254 RESID 116 (A): HA 4.039 4.039 4.160 -0.121 RESID 116 (A): C 180.335 180.335 179.357 0.978 RESID 116 (A): CA 54.764 54.764 54.719 0.045 RESID 116 (A): CB 17.891 17.891 18.938 -1.047 RESID 116 (A): H 7.737 7.737 7.549 0.188 RESID 117 (L): N 119.203 119.203 117.361 1.842 RESID 117 (L): HA 3.655 3.655 3.952 -0.297 RESID 117 (L): C 177.449 177.449 178.778 -1.329 RESID 117 (L): CA 57.857 57.857 57.703 0.154 RESID 117 (L): CB 41.578 41.578 41.107 0.471 RESID 117 (L): H 6.785 6.785 8.123 -1.338 RESID 118 (K): N 114.804 114.804 119.490 -4.686 RESID 118 (K): HA 4.362 4.362 3.935 0.427 RESID 118 (K): C 178.686 178.686 177.695 0.991 RESID 118 (K): CA 59.974 59.974 58.731 1.242 RESID 118 (K): CB 32.461 32.461 32.805 -0.344 RESID 118 (K): H 8.132 8.132 7.887 0.245 RESID 119 (A): N 119.833 119.833 121.170 -1.337 RESID 119 (A): HA 4.157 4.157 4.491 -0.334 RESID 119 (A): C 180.183 180.183 180.525 -0.342 RESID 119 (A): CA 54.439 54.439 54.538 -0.099 RESID 119 (A): CB 18.379 18.379 18.250 0.129 RESID 119 (A): H 8.068 8.068 7.721 0.347 RESID 120 (S): N 112.312 112.312 114.442 -2.130 RESID 120 (S): HA 4.073 4.073 4.273 -0.200 RESID 120 (S): C 175.799 175.799 175.489 0.310 RESID 120 (S): CA 61.602 61.602 60.745 0.857 RESID 120 (S): CB 63.555 63.555 63.007 0.548 RESID 120 (S): H 7.713 7.713 8.039 -0.326 RESID 121 (L): N 116.812 116.812 119.766 -2.954 RESID 121 (L): HA 4.085 4.085 4.204 -0.119 RESID 121 (L): C 176.125 176.125 176.229 -0.104 RESID 121 (L): CA 55.904 55.904 53.955 1.949 RESID 121 (L): CB 41.252 41.252 42.370 -1.118 RESID 121 (L): H 7.272 7.272 7.264 0.008 RESID 122 (G): N 108.734 108.734 105.977 2.757 RESID 122 (G): C 176.754 176.754 174.375 2.379 RESID 122 (G): CA 47.276 47.276 45.032 2.244 RESID 122 (G): H 7.377 7.377 7.259 0.118 RESID 123 (L): N 116.950 116.950 117.953 -1.003 RESID 123 (L): HA 4.145 4.145 4.612 -0.467 RESID 123 (L): C 178.187 178.187 177.629 0.558 RESID 123 (L): CA 53.950 53.950 54.039 -0.089 RESID 123 (L): CB 41.903 41.903 41.575 0.328 RESID 123 (L): H 8.201 8.201 7.625 0.576 RESID 124 (E): N 120.328 120.328 120.632 -0.304 RESID 124 (E): HA 3.704 3.704 4.101 -0.397 RESID 124 (E): C 176.970 176.970 177.425 -0.455 RESID 124 (E): CA 60.462 60.462 58.888 1.574 RESID 124 (E): CB 29.205 29.205 29.117 0.087 RESID 124 (E): H 9.213 9.213 8.617 0.596 RESID 125 (S): N 110.938 110.938 114.281 -3.343 RESID 125 (S): HA 4.456 4.456 4.464 -0.008 RESID 125 (S): C 174.475 174.475 173.303 1.172 RESID 125 (S): CA 58.590 58.590 58.352 0.238 RESID 125 (S): CB 63.555 63.555 63.330 0.225 RESID 125 (S): H 8.308 8.308 8.453 -0.145 RESID 126 (L): N 121.193 121.193 120.361 0.832 RESID 126 (L): HA 4.469 4.469 4.565 -0.096 RESID 126 (L): C 177.774 177.774 175.527 2.247 RESID 126 (L): CA 54.927 54.927 53.451 1.476 RESID 126 (L): CB 42.066 42.066 44.135 -2.069 RESID 126 (L): H 7.178 7.178 7.072 0.106 RESID 127 (F): N 125.109 125.109 118.357 6.752 RESID 127 (F): HA 4.348 4.348 4.822 -0.474 RESID 127 (F): C 173.542 173.542 174.630 -1.088 RESID 127 (F): CA 59.816 59.816 57.245 2.571 RESID 127 (F): CB 39.950 39.950 42.261 -2.312 RESID 127 (F): H 9.050 9.050 8.695 0.355 RESID 128 (Q): N 125.953 125.953 122.871 3.082 RESID 128 (Q): HA 5.510 5.510 5.437 0.073 RESID 128 (Q): C 174.736 174.736 174.437 0.299 RESID 128 (Q): CA 53.532 53.532 54.484 -0.952 RESID 128 (Q): CB 31.973 31.973 32.198 -0.225 RESID 128 (Q): H 7.618 7.618 8.682 -1.064 RESID 129 (V): N 123.703 123.703 125.478 -1.775 RESID 129 (V): HA 4.075 4.075 4.385 -0.310 RESID 129 (V): C 174.736 174.736 173.960 0.776 RESID 129 (V): CA 61.439 61.439 60.756 0.683 RESID 129 (V): CB 34.984 34.984 35.291 -0.307 RESID 129 (V): H 8.948 8.948 9.123 -0.175 RESID 130 (Q): N 129.187 129.187 124.838 4.349 RESID 130 (Q): HA 4.731 4.731 4.828 -0.097 RESID 130 (Q): C 173.780 173.780 174.595 -0.815 RESID 130 (Q): CA 55.009 55.009 54.063 0.946 RESID 130 (Q): CB 28.391 28.391 29.201 -0.810 RESID 130 (Q): H 8.988 8.988 8.555 0.433 RESID 131 (A): N 127.359 127.359 129.692 -2.333 RESID 131 (A): HA 4.816 4.816 5.008 -0.192 RESID 131 (A): C 174.909 174.909 176.222 -1.313 RESID 131 (A): CA 50.765 50.765 49.966 0.799 RESID 131 (A): CB 23.751 23.751 22.514 1.237 RESID 131 (A): H 8.663 8.663 8.654 0.009 RESID 132 (S): N 116.281 116.281 116.608 -0.327 RESID 132 (S): HA 4.085 4.085 4.700 -0.615 RESID 132 (S): C 172.087 172.087 174.488 -2.401 RESID 132 (S): CA 57.667 57.667 59.049 -1.382 RESID 132 (S): CB 65.916 65.916 64.158 1.758 RESID 132 (S): H 9.369 9.369 8.513 0.856 RESID 133 (E): N 119.487 119.487 115.309 4.178 RESID 133 (E): HA 4.827 4.827 4.582 0.245 RESID 133 (E): C 177.666 177.666 177.857 -0.191 RESID 133 (E): CA 54.998 54.998 54.876 0.122 RESID 133 (E): CB 33.112 33.112 30.584 2.528 RESID 133 (E): H 7.739 7.739 7.783 -0.044 RESID 134 (M): N 122.237 122.237 115.975 6.262 RESID 134 (M): HA 4.529 4.529 4.378 0.151 RESID 134 (M): C 180.856 180.856 177.445 3.411 RESID 134 (M): CA 56.593 56.593 58.663 -2.070 RESID 134 (M): CB 29.042 29.042 32.344 -3.302 RESID 134 (M): H 9.143 9.143 8.832 0.311 RESID 135 (S): N 116.214 116.214 115.549 0.665 RESID 135 (S): HA 4.205 4.205 4.285 -0.080 RESID 135 (S): C 176.993 176.993 177.006 -0.013 RESID 135 (S): CA 61.216 61.216 61.241 -0.025 RESID 135 (S): CB 62.253 62.253 63.542 -1.289 RESID 135 (S): H 8.659 8.659 8.181 0.478 RESID 136 (D): N 122.296 122.296 122.101 0.195 RESID 136 (D): HA 4.553 4.553 4.486 0.067 RESID 136 (D): C 175.647 175.647 178.033 -2.386 RESID 136 (D): CA 56.881 56.881 56.118 0.763 RESID 136 (D): CB 41.659 41.659 41.010 0.649 RESID 136 (D): H 7.861 7.861 9.245 -1.384 RESID 137 (L): N 113.859 113.859 118.557 -4.698 RESID 137 (L): HA 4.517 4.517 4.281 0.236 RESID 137 (L): C 176.038 176.038 176.533 -0.495 RESID 137 (L): CA 53.218 53.218 55.588 -2.370 RESID 137 (L): CB 41.822 41.822 42.073 -0.251 RESID 137 (L): H 7.617 7.617 7.337 0.280 RESID 138 (D): N 119.906 119.906 119.238 0.668 RESID 138 (D): HA 4.325 4.325 4.527 -0.202 RESID 138 (D): C 175.842 175.842 177.243 -1.401 RESID 138 (D): CA 55.985 55.985 54.694 1.291 RESID 138 (D): CB 43.287 43.287 42.798 0.489 RESID 138 (D): H 7.119 7.119 7.406 -0.287 RESID 139 (E): N 128.062 128.062 125.491 2.571 RESID 139 (E): HA 3.309 3.309 3.839 -0.530 RESID 139 (E): C 177.275 177.275 177.695 -0.420 RESID 139 (E): CA 60.299 60.299 58.949 1.351 RESID 139 (E): CB 30.508 30.508 29.134 1.375 RESID 139 (E): H 8.943 8.943 8.812 0.131 RESID 140 (K): N 115.993 115.993 118.488 -2.495 RESID 140 (K): HA 3.894 3.894 3.952 -0.058 RESID 140 (K): C 179.771 179.771 178.862 0.909 RESID 140 (K): CA 59.555 59.555 58.933 0.622 RESID 140 (K): CB 31.973 31.973 31.762 0.211 RESID 140 (K): H 8.243 8.243 8.167 0.076 RESID 141 (S): N 116.877 116.877 115.087 1.790 RESID 141 (S): HA 4.184 4.184 4.464 -0.280 RESID 141 (S): C 175.973 175.973 176.321 -0.348 RESID 141 (S): CA 61.737 61.737 60.937 0.800 RESID 141 (S): CB 62.986 62.986 64.206 -1.220 RESID 141 (S): H 7.856 7.856 7.856 0.000 RESID 142 (V): N 121.874 121.874 122.415 -0.541 RESID 142 (V): HA 3.776 3.776 3.660 0.116 RESID 142 (V): C 178.165 178.165 177.308 0.857 RESID 142 (V): CA 66.730 66.730 66.776 -0.046 RESID 142 (V): CB 32.380 32.380 30.956 1.424 RESID 142 (V): H 8.476 8.476 7.548 0.928 RESID 143 (K): N 116.141 116.141 120.394 -4.253 RESID 143 (K): HA 3.619 3.619 3.948 -0.329 RESID 143 (K): C 178.512 178.512 179.140 -0.628 RESID 143 (K): CA 61.276 61.276 59.602 1.674 RESID 143 (K): CB 32.136 32.136 31.863 0.273 RESID 143 (K): H 8.157 8.157 7.955 0.202 RESID 144 (S): N 113.862 113.862 114.789 -0.927 RESID 144 (S): HA 4.158 4.158 4.173 -0.015 RESID 144 (S): C 177.340 177.340 176.613 0.727 RESID 144 (S): CA 61.769 61.769 61.471 0.298 RESID 144 (S): CB 62.986 62.986 63.124 -0.138 RESID 144 (S): H 7.754 7.754 7.707 0.047 RESID 145 (D): N 123.316 123.316 122.349 0.967 RESID 145 (D): HA 4.408 4.408 4.473 -0.065 RESID 145 (D): C 178.708 178.708 178.335 0.373 RESID 145 (D): CA 57.369 57.369 56.790 0.579 RESID 145 (D): CB 40.194 40.194 41.136 -0.942 RESID 145 (D): H 8.172 8.172 7.976 0.196 RESID 146 (L): N 121.453 121.453 119.060 2.393 RESID 146 (L): HA 3.058 3.058 4.115 -1.057 RESID 146 (L): C 178.447 178.447 178.654 -0.207 RESID 146 (L): CA 57.369 57.369 57.912 -0.543 RESID 146 (L): CB 42.636 42.636 41.336 1.300 RESID 146 (L): H 8.186 8.186 8.343 -0.157 RESID 147 (M): N 115.468 115.468 118.345 -2.877 RESID 147 (M): HA 4.314 4.314 4.439 -0.125 RESID 147 (M): C 177.839 177.839 177.779 0.060 RESID 147 (M): CA 56.311 56.311 57.917 -1.606 RESID 147 (M): CB 31.891 31.891 31.380 0.511 RESID 147 (M): H 7.622 7.622 7.707 -0.085 RESID 148 (S): N 115.203 115.203 113.526 1.677 RESID 148 (S): HA 4.338 4.338 4.198 0.140 RESID 148 (S): C 174.953 174.953 176.499 -1.546 RESID 148 (S): CA 60.137 60.137 60.448 -0.311 RESID 148 (S): CB 63.637 63.637 63.299 0.338 RESID 148 (S): H 7.836 7.836 7.679 0.157 RESID 149 (N): N 119.635 119.635 119.768 -0.133 RESID 149 (N): HA 4.683 4.683 4.096 0.587 RESID 149 (N): C 174.953 174.953 177.291 -2.338 RESID 149 (N): CA 54.439 54.439 54.731 -0.292 RESID 149 (N): CB 39.706 39.706 37.511 2.195 RESID 149 (N): H 8.040 8.040 7.858 0.182 RESID 150 (Q): N 118.805 118.805 118.303 0.502 RESID 150 (Q): HA 4.313 4.313 3.899 0.414 RESID 150 (Q): C 175.365 175.365 175.741 -0.376 RESID 150 (Q): CA 55.823 55.823 59.107 -3.284 RESID 150 (Q): CB 29.287 29.287 29.215 0.072 RESID 150 (Q): H 8.041 8.041 7.840 0.201 RESID 151 (R): N 122.082 122.082 113.791 8.291 RESID 151 (R): HA 4.362 4.362 4.645 -0.283 RESID 151 (R): C 175.213 175.213 173.846 1.367 RESID 151 (R): CA 56.332 56.332 55.872 0.460 RESID 151 (R): CB 30.426 30.426 30.898 -0.471 RESID 151 (R): H 8.221 8.221 7.483 0.738 N HA C CA CB H RESID 3 (S): 2.151 0.162 -0.062 -1.160 1.848 0.834 RESID 4 (G): 5.987 ----- -0.050 0.142 ----- -0.089 RESID 5 (V): -1.514 -0.621 -0.747 0.794 0.854 0.069 RESID 6 (K): -3.448 0.005 -0.400 0.287 1.185 -0.730 RESID 7 (V): 3.347 -0.259 0.952 0.707 0.128 0.447 RESID 8 (D): 2.080 -0.258 0.442 3.816 1.484 0.530 RESID 9 (P): ----- 0.113 -1.160 0.707 -0.146 ----- RESID 10 (S): -1.257 -0.020 0.973 -0.437 0.107 -0.454 RESID 11 (C): 0.380 -0.180 0.040 1.991 0.617 0.856 RESID 12 (K): -1.088 -0.056 -0.863 0.534 0.515 -0.020 RESID 13 (N): -0.709 -0.006 -0.122 0.400 -0.115 -0.886 RESID 14 (A): -1.793 -0.070 -0.200 0.921 -0.014 0.607 RESID 15 (Y): -1.615 -0.196 -0.971 1.060 0.836 0.154 RESID 16 (D): 1.042 0.091 1.635 0.184 -0.525 0.160 RESID 17 (L): 2.302 -0.246 0.348 1.352 0.158 -0.031 RESID 18 (L): 7.152 -0.196 -1.479 3.368 2.547 0.346 RESID 19 (H): -3.433 -0.380 -1.266 -0.689 -0.135 1.598 RESID 20 (N): -1.095 -0.291 1.882 0.614 -0.827 -0.029 RESID 21 (K): -5.231 0.025 -0.800 -1.324 -0.244 -1.038 RESID 22 (H): -0.858 0.428 0.268 -0.588 -1.593 -1.295 RESID 23 (Q): -1.605 -0.017 -0.708 -0.718 1.385 0.404 RESID 24 (H): -3.423 -0.550 0.751 -0.791 1.123 -0.637 RESID 25 (S): -2.033 0.221 0.001 0.541 -0.281 -0.496 RESID 26 (Y): -2.063 -0.369 -0.002 1.442 -0.621 -0.487 RESID 27 (I): -1.797 -0.538 0.555 1.473 1.912 -0.099 RESID 28 (I): -3.576 -0.188 -0.331 0.955 0.701 -0.315 RESID 29 (F): 0.848 0.030 0.636 0.707 0.621 0.913 RESID 30 (K): 0.196 0.028 -1.749 -0.253 0.045 -0.395 RESID 31 (I): -1.460 0.003 -1.139 0.455 0.041 -0.062 RESID 32 (D): 0.914 -0.388 ----- -0.006 -4.648 0.811 RESID 33 (K): ----- 0.066 -0.911 0.563 -3.957 ----- RESID 34 (N): -0.627 0.302 -0.411 -0.890 0.968 0.023 RESID 35 (D): -3.267 ----- -0.074 0.949 0.314 0.210 RESID 36 (T): ----- 0.563 2.129 -0.865 3.708 ----- RESID 37 (A): -4.155 0.514 0.180 0.857 -0.031 -0.250 RESID 38 (I): 0.091 -0.312 -0.816 -0.160 0.705 -0.143 RESID 39 (V): -9.391 0.181 1.004 -0.279 -1.270 -0.125 RESID 40 (V): -2.515 -0.376 0.137 0.134 0.552 -0.151 RESID 41 (E): 3.160 -0.073 -0.898 -0.090 1.904 0.106 RESID 42 (K): -2.949 -0.025 -0.588 -0.749 0.870 -0.773 RESID 43 (V): -4.801 -0.170 0.489 -0.560 -0.519 -0.146 RESID 44 (G): -4.043 ----- 0.629 0.091 ----- -0.427 RESID 45 (E): 1.147 -0.029 -2.894 0.508 0.349 0.570 RESID 48 (A): -1.588 -0.423 1.122 2.193 -1.441 -0.092 RESID 49 (P): ----- 0.082 0.356 0.185 -0.356 ----- RESID 50 (Y): 6.088 -0.175 0.082 1.750 1.338 0.571 RESID 51 (A): -4.518 0.103 0.122 -0.086 1.426 0.935 RESID 52 (E): -0.945 -0.097 -0.829 0.858 0.001 0.035 RESID 53 (F): -2.195 -1.032 -1.509 -0.932 -2.074 -1.621 RESID 54 (V): -0.514 -0.704 -0.788 0.465 0.075 -1.283 RESID 55 (E): -0.603 -0.273 -0.192 -0.313 0.021 -0.026 RESID 56 (E): -0.431 -0.210 1.113 -0.041 -0.790 -0.283 RESID 57 (M): 0.652 -0.496 0.113 -0.240 -2.787 0.423 RESID 58 (K): -1.567 -0.168 0.026 0.141 0.537 0.090 RESID 59 (K): -0.742 -0.414 0.292 0.482 0.938 -0.577 RESID 60 (L): -2.211 -0.134 1.529 -0.316 0.653 -0.069 RESID 61 (V): -10.127 0.558 -0.670 -4.720 0.049 0.058 RESID 62 (E): 4.304 -0.033 -0.895 0.749 0.098 -0.772 RESID 63 (D): -1.277 -0.271 1.827 0.613 -1.238 1.065 RESID 64 (G): 0.915 ----- 0.392 1.665 ----- 0.838 RESID 65 (K): -4.299 0.005 0.825 0.220 2.221 -0.264 RESID 66 (E): -4.431 -0.244 -0.954 0.803 1.272 -0.474 RESID 67 (C): -8.447 -0.681 2.291 -0.219 -0.914 -1.185 RESID 68 (R): -2.753 0.044 2.713 0.949 -0.478 -0.685 RESID 69 (Y): -5.074 1.071 1.236 -0.614 2.250 0.331 RESID 70 (A): -3.673 0.325 -0.620 2.652 1.319 0.736 RESID 71 (A): -4.802 0.011 0.089 0.884 -0.810 -0.277 RESID 72 (V): -3.074 -0.593 -0.223 1.536 -0.348 -0.166 RESID 73 (D): -0.750 -0.283 0.287 1.384 -1.796 -0.054 RESID 74 (V): 6.707 -0.632 -0.448 2.218 -2.177 1.561 RESID 75 (E): 2.612 0.291 0.095 0.520 3.714 0.139 RESID 76 (V): -2.534 0.219 -1.403 -1.330 1.964 0.305 RESID 77 (T): 1.266 0.577 0.171 0.358 2.385 0.025 RESID 78 (V): -2.463 -0.109 0.677 0.655 -0.439 0.257 RESID 79 (Q): 2.685 -0.106 0.766 -0.006 0.532 -0.138 RESID 80 (R): 0.836 -0.299 -0.674 -0.265 -0.092 -0.048 RESID 81 (Q): 2.229 -0.138 -0.757 0.987 -0.297 0.408 RESID 82 (G): 3.586 ----- 0.215 0.352 ----- 0.124 RESID 83 (A): -1.534 -0.056 0.435 0.814 0.305 -0.097 RESID 84 (E): -2.358 0.118 0.306 -0.037 0.766 0.319 RESID 85 (G): -6.243 ----- 0.387 -0.102 ----- -0.479 RESID 86 (T): -6.444 -0.111 0.585 -0.674 0.711 0.032 RESID 87 (S): -7.331 0.108 -1.091 0.080 2.180 -0.476 RESID 88 (T): -2.619 0.110 -0.739 0.285 2.167 0.071 RESID 89 (L): -1.648 -0.022 -1.484 0.640 0.554 0.706 RESID 90 (N): -0.984 0.476 -0.101 0.869 1.425 -0.332 RESID 91 (K): 1.355 0.112 -1.223 -0.181 1.740 0.571 RESID 92 (V): -3.440 0.727 0.492 -0.283 -0.448 -0.105 RESID 93 (I): -9.507 0.545 0.350 -0.523 0.659 0.480 RESID 94 (F): -7.543 0.380 -0.428 1.644 2.032 0.066 RESID 95 (V): -1.967 0.231 -0.393 -0.188 2.968 -0.203 RESID 96 (Q): -2.495 1.202 -1.409 1.436 2.374 0.125 RESID 97 (Y): 1.436 0.336 0.171 -0.663 3.121 0.465 RESID 98 (C): -0.309 -0.027 ----- -0.806 1.124 -0.613 RESID 99 (P): ----- 0.368 0.336 0.220 0.114 ----- RESID 100 (D): -0.449 -0.143 1.066 1.202 -0.019 -0.077 RESID 101 (N): -3.993 0.088 1.167 -0.025 -0.133 0.076 RESID 102 (A): -0.450 -0.136 ----- 2.217 -1.638 -0.128 RESID 103 (P): ----- -0.053 0.598 0.545 -0.262 ----- RESID 104 (V): 2.864 -0.043 -0.947 -0.025 0.242 0.199 RESID 105 (R): -1.346 -0.038 0.690 0.487 0.578 0.416 RESID 106 (R): -1.160 0.160 -0.386 -1.010 0.108 -1.312 RESID 107 (R): 1.653 -0.260 0.699 2.344 1.030 0.118 RESID 108 (M): -4.088 -0.042 1.096 1.159 0.384 0.548 RESID 109 (L): 3.691 0.409 1.063 0.159 0.981 0.109 RESID 110 (Y): 3.720 0.152 2.665 -0.031 0.149 1.260 RESID 111 (A): 2.547 0.160 0.611 0.837 0.104 0.154 RESID 112 (S): 0.274 -0.052 1.464 0.166 0.132 0.484 RESID 113 (S): -1.775 0.135 -2.506 0.215 1.133 0.254 RESID 114 (V): -3.213 -0.543 -1.715 -2.198 0.920 -0.904 RESID 115 (R): 2.209 -0.368 0.275 0.644 -0.522 -0.541 RESID 116 (A): -0.254 -0.121 0.978 0.045 -1.047 0.188 RESID 117 (L): 1.842 -0.297 -1.329 0.154 0.471 -1.338 RESID 118 (K): -4.686 0.427 0.991 1.242 -0.344 0.245 RESID 119 (A): -1.337 -0.334 -0.342 -0.099 0.129 0.347 RESID 120 (S): -2.130 -0.200 0.310 0.857 0.548 -0.326 RESID 121 (L): -2.954 -0.119 -0.104 1.949 -1.118 0.008 RESID 122 (G): 2.757 ----- 2.379 2.244 ----- 0.118 RESID 123 (L): -1.003 -0.467 0.558 -0.089 0.328 0.576 RESID 124 (E): -0.304 -0.397 -0.455 1.574 0.087 0.596 RESID 125 (S): -3.343 -0.008 1.172 0.238 0.225 -0.145 RESID 126 (L): 0.832 -0.096 2.247 1.476 -2.069 0.106 RESID 127 (F): 6.752 -0.474 -1.088 2.571 -2.312 0.355 RESID 128 (Q): 3.082 0.073 0.299 -0.952 -0.225 -1.064 RESID 129 (V): -1.775 -0.310 0.776 0.683 -0.307 -0.175 RESID 130 (Q): 4.349 -0.097 -0.815 0.946 -0.810 0.433 RESID 131 (A): -2.333 -0.192 -1.313 0.799 1.237 0.009 RESID 132 (S): -0.327 -0.615 -2.401 -1.382 1.758 0.856 RESID 133 (E): 4.178 0.245 -0.191 0.122 2.528 -0.044 RESID 134 (M): 6.262 0.151 3.411 -2.070 -3.302 0.311 RESID 135 (S): 0.665 -0.080 -0.013 -0.025 -1.289 0.478 RESID 136 (D): 0.195 0.067 -2.386 0.763 0.649 -1.384 RESID 137 (L): -4.698 0.236 -0.495 -2.370 -0.251 0.280 RESID 138 (D): 0.668 -0.202 -1.401 1.291 0.489 -0.287 RESID 139 (E): 2.571 -0.530 -0.420 1.351 1.375 0.131 RESID 140 (K): -2.495 -0.058 0.909 0.622 0.211 0.076 RESID 141 (S): 1.790 -0.280 -0.348 0.800 -1.220 0.000 RESID 142 (V): -0.541 0.116 0.857 -0.046 1.424 0.928 RESID 143 (K): -4.253 -0.329 -0.628 1.674 0.273 0.202 RESID 144 (S): -0.927 -0.015 0.727 0.298 -0.138 0.047 RESID 145 (D): 0.967 -0.065 0.373 0.579 -0.942 0.196 RESID 146 (L): 2.393 -1.057 -0.207 -0.543 1.300 -0.157 RESID 147 (M): -2.877 -0.125 0.060 -1.606 0.511 -0.085 RESID 148 (S): 1.677 0.140 -1.546 -0.311 0.338 0.157 RESID 149 (N): -0.133 0.587 -2.338 -0.292 2.195 0.182 RESID 150 (Q): 0.502 0.414 -0.376 -3.284 0.072 0.201 RESID 151 (R): 8.291 -0.283 1.367 0.460 -0.471 0.738 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 142 Average Difference: 0.778 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 153 Average Difference: 0.037 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 145 Average Difference: -0.015 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 148 Average Difference: -0.331 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 142 Average Difference: -0.291 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 142 Average Difference: -0.026 +/- 0.562 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.155 126.155 122.967 3.188 RESID 2 (A): HA 4.342 4.342 4.571 -0.229 RESID 2 (A): C 177.458 177.458 176.228 1.230 RESID 2 (A): CA 52.816 52.816 52.336 0.480 RESID 2 (A): CB 19.437 19.437 17.993 1.444 RESID 2 (A): H 8.404 8.404 8.214 0.190 RESID 3 (S): N 115.406 115.406 116.990 -1.584 RESID 3 (S): HA 4.409 4.409 4.492 -0.083 RESID 3 (S): C 174.739 174.739 173.999 0.740 RESID 3 (S): CA 58.346 58.346 58.745 -0.399 RESID 3 (S): CB 64.207 64.207 64.528 -0.321 RESID 3 (S): H 8.283 8.283 7.863 0.420 RESID 4 (G): N 110.853 110.853 112.765 -1.912 RESID 4 (G): C 173.502 173.502 173.993 -0.491 RESID 4 (G): CA 45.078 45.078 44.502 0.576 RESID 4 (G): H 8.358 8.358 8.676 -0.318 RESID 5 (V): N 119.781 119.781 121.991 -2.210 RESID 5 (V): HA 3.883 3.883 3.751 0.133 RESID 5 (V): C 175.390 175.390 175.947 -0.557 RESID 5 (V): CA 62.518 62.518 63.374 -0.856 RESID 5 (V): CB 32.705 32.705 31.405 1.300 RESID 5 (V): H 7.836 7.836 7.396 0.440 RESID 6 (K): N 124.873 124.873 128.012 -3.139 RESID 6 (K): HA 4.469 4.469 4.437 0.032 RESID 6 (K): C 175.278 175.278 175.632 -0.354 RESID 6 (K): CA 54.927 54.927 54.659 0.268 RESID 6 (K): CB 34.577 34.577 33.689 0.888 RESID 6 (K): H 7.988 7.988 7.928 0.060 RESID 7 (V): N 122.213 122.213 117.634 4.579 RESID 7 (V): HA 3.883 3.883 4.304 -0.421 RESID 7 (V): C 175.756 175.756 175.293 0.463 RESID 7 (V): CA 62.334 62.334 59.659 2.675 RESID 7 (V): CB 32.054 32.054 32.416 -0.362 RESID 7 (V): H 8.757 8.757 8.108 0.649 RESID 8 (D): N 131.718 131.718 127.095 4.623 RESID 8 (D): HA 4.673 4.673 5.097 -0.424 RESID 8 (D): C 176.237 176.237 175.835 0.402 RESID 8 (D): CA 54.439 54.439 50.826 3.613 RESID 8 (D): CB 44.590 44.590 42.074 2.517 RESID 8 (D): H 8.820 8.820 8.556 0.264 RESID 9 (P): HA 4.384 4.384 4.153 0.231 RESID 9 (P): C 177.535 177.535 178.169 -0.634 RESID 9 (P): CA 65.509 65.509 65.402 0.107 RESID 9 (P): CB 32.054 32.054 31.939 0.115 RESID 10 (S): N 113.842 113.842 113.866 -0.024 RESID 10 (S): HA 4.265 4.265 4.271 -0.006 RESID 10 (S): C 177.666 177.666 176.738 0.928 RESID 10 (S): CA 61.541 61.541 61.219 0.322 RESID 10 (S): CB 62.660 62.660 62.778 -0.118 RESID 10 (S): H 8.811 8.811 8.575 0.236 RESID 11 (C): N 121.231 121.231 118.995 2.236 RESID 11 (C): HA 4.146 4.146 4.647 -0.501 RESID 11 (C): C 176.211 176.211 176.416 -0.205 RESID 11 (C): CA 62.986 62.986 61.474 1.512 RESID 11 (C): CB 27.496 27.496 27.748 -0.252 RESID 11 (C): H 8.459 8.459 8.601 -0.142 RESID 12 (K): N 119.862 119.862 122.172 -2.310 RESID 12 (K): HA 3.946 3.946 4.012 -0.066 RESID 12 (K): C 177.687 177.687 178.547 -0.860 RESID 12 (K): CA 59.241 59.241 58.858 0.384 RESID 12 (K): CB 32.461 32.461 31.875 0.586 RESID 12 (K): H 7.615 7.615 7.822 -0.207 RESID 13 (N): N 116.871 116.871 117.678 -0.807 RESID 13 (N): HA 4.468 4.468 4.482 -0.014 RESID 13 (N): C 177.297 177.297 176.717 0.580 RESID 13 (N): CA 56.637 56.637 56.057 0.580 RESID 13 (N): CB 38.485 38.485 38.286 0.199 RESID 13 (N): H 7.489 7.489 8.503 -1.014 RESID 14 (A): N 119.990 119.990 120.403 -0.413 RESID 14 (A): HA 4.241 4.241 4.289 -0.048 RESID 14 (A): C 179.077 179.077 178.869 0.208 RESID 14 (A): CA 55.578 55.578 53.989 1.589 RESID 14 (A): CB 18.461 18.461 19.126 -0.665 RESID 14 (A): H 8.054 8.054 7.346 0.708 RESID 15 (Y): N 118.280 118.280 120.277 -1.997 RESID 15 (Y): HA 4.051 4.051 4.231 -0.180 RESID 15 (Y): C 177.123 177.123 177.234 -0.111 RESID 15 (Y): CA 62.741 62.741 61.411 1.330 RESID 15 (Y): CB 39.461 39.461 38.703 0.758 RESID 15 (Y): H 8.380 8.380 8.213 0.167 RESID 16 (D): N 121.008 121.008 118.988 2.020 RESID 16 (D): HA 4.302 4.302 4.372 -0.070 RESID 16 (D): C 179.185 179.185 178.310 0.875 RESID 16 (D): CA 58.102 58.102 58.061 0.041 RESID 16 (D): CB 40.357 40.357 40.708 -0.351 RESID 16 (D): H 8.722 8.722 8.118 0.604 RESID 17 (L): N 119.368 119.368 117.697 1.671 RESID 17 (L): HA 3.867 3.867 4.092 -0.225 RESID 17 (L): C 178.708 178.708 178.993 -0.285 RESID 17 (L): CA 58.102 58.102 57.596 0.506 RESID 17 (L): CB 42.066 42.066 41.880 0.187 RESID 17 (L): H 7.477 7.477 7.501 -0.024 RESID 18 (L): N 121.503 121.503 116.458 5.045 RESID 18 (L): HA 4.098 4.098 4.393 -0.295 RESID 18 (L): C 176.580 176.580 179.206 -2.626 RESID 18 (L): CA 59.902 59.902 57.064 2.838 RESID 18 (L): CB 43.625 43.625 41.112 2.513 RESID 18 (L): H 7.762 7.762 7.518 0.244 RESID 19 (H): N 116.605 116.605 119.281 -2.676 RESID 19 (H): HA 3.741 3.741 3.905 -0.164 RESID 19 (H): C 174.627 174.627 175.162 -0.535 RESID 19 (H): CA 58.904 58.904 59.325 -0.421 RESID 19 (H): CB 30.019 30.019 29.961 0.058 RESID 19 (H): H 8.983 8.983 8.062 0.921 RESID 20 (N): N 112.497 112.497 112.792 -0.295 RESID 20 (N): HA 4.565 4.565 4.738 -0.173 RESID 20 (N): C 176.624 176.624 174.478 2.146 RESID 20 (N): CA 54.195 54.195 53.349 0.846 RESID 20 (N): CB 38.580 38.580 39.288 -0.707 RESID 20 (N): H 8.308 8.308 7.637 0.671 RESID 21 (K): N 113.544 113.544 120.050 -6.506 RESID 21 (K): HA 4.408 4.408 4.351 0.057 RESID 21 (K): C 175.669 175.669 176.106 -0.437 RESID 21 (K): CA 55.291 55.291 56.164 -0.873 RESID 21 (K): CB 33.275 33.275 33.123 0.152 RESID 21 (K): H 6.621 6.621 7.597 -0.976 RESID 22 (H): N 115.701 115.701 117.745 -2.044 RESID 22 (H): HA 4.719 4.719 4.384 0.335 RESID 22 (H): C 174.670 174.670 175.146 -0.476 RESID 22 (H): CA 56.332 56.332 57.602 -1.270 RESID 22 (H): CB 25.721 25.721 28.111 -2.390 RESID 22 (H): H 6.838 6.838 7.777 -0.939 RESID 23 (Q): N 114.330 114.330 114.633 -0.303 RESID 23 (Q): HA 4.015 4.015 4.027 -0.012 RESID 23 (Q): C 174.041 174.041 174.959 -0.918 RESID 23 (Q): CA 56.311 56.311 58.034 -1.723 RESID 23 (Q): CB 30.685 30.685 29.601 1.084 RESID 23 (Q): H 8.028 8.028 8.039 -0.011 RESID 24 (H): N 111.043 111.043 112.651 -1.608 RESID 24 (H): HA 4.146 4.146 5.062 -0.916 RESID 24 (H): C 175.083 175.083 174.208 0.875 RESID 24 (H): CA 53.305 53.305 54.635 -1.330 RESID 24 (H): CB 33.845 33.845 33.567 0.278 RESID 24 (H): H 6.670 6.670 7.223 -0.553 RESID 25 (S): N 115.307 115.307 114.479 0.828 RESID 25 (S): HA 4.600 4.600 4.479 0.121 RESID 25 (S): C 173.368 173.368 173.191 0.177 RESID 25 (S): CA 59.648 59.648 58.090 1.558 RESID 25 (S): CB 64.532 64.532 65.142 -0.610 RESID 25 (S): H 7.591 7.591 7.997 -0.406 RESID 26 (Y): N 111.318 111.318 117.205 -5.887 RESID 26 (Y): HA 5.354 5.354 5.596 -0.242 RESID 26 (Y): C 173.411 173.411 173.760 -0.349 RESID 26 (Y): CA 56.392 56.392 55.272 1.120 RESID 26 (Y): CB 41.008 41.008 40.822 0.186 RESID 26 (Y): H 6.635 6.635 7.520 -0.885 RESID 27 (I): N 119.710 119.710 122.377 -2.667 RESID 27 (I): HA 4.529 4.529 4.837 -0.308 RESID 27 (I): C 174.323 174.323 173.593 0.730 RESID 27 (I): CA 60.706 60.706 59.039 1.667 RESID 27 (I): CB 44.020 44.020 41.969 2.051 RESID 27 (I): H 9.191 9.191 9.189 0.002 RESID 28 (I): N 125.249 125.249 128.011 -2.762 RESID 28 (I): HA 4.804 4.804 4.755 0.049 RESID 28 (I): C 174.757 174.757 174.805 -0.048 RESID 28 (I): CA 60.951 60.951 60.339 0.612 RESID 28 (I): CB 40.113 40.113 39.058 1.055 RESID 28 (I): H 9.049 9.049 9.142 -0.093 RESID 29 (F): N 126.153 126.153 127.359 -1.206 RESID 29 (F): HA 5.725 5.725 5.462 0.263 RESID 29 (F): C 174.193 174.193 174.865 -0.672 RESID 29 (F): CA 55.823 55.823 56.309 -0.486 RESID 29 (F): CB 42.880 42.880 42.513 0.367 RESID 29 (F): H 9.514 9.514 9.441 0.073 RESID 30 (K): N 116.531 116.531 119.660 -3.129 RESID 30 (K): HA 5.151 5.151 4.891 0.260 RESID 30 (K): C 173.411 173.411 174.776 -1.365 RESID 30 (K): CA 54.276 54.276 54.282 -0.006 RESID 30 (K): CB 37.182 37.182 35.675 1.506 RESID 30 (K): H 8.950 8.950 9.121 -0.171 RESID 31 (I): N 120.757 120.757 123.036 -2.279 RESID 31 (I): HA 4.684 4.684 4.178 0.506 RESID 31 (I): C 174.714 174.714 174.387 0.327 RESID 31 (I): CA 61.846 61.846 61.726 0.120 RESID 31 (I): CB 37.508 37.508 37.938 -0.430 RESID 31 (I): H 8.256 8.256 8.947 -0.691 RESID 32 (D): N 130.811 130.811 129.353 1.458 RESID 32 (D): HA 4.445 4.445 4.898 -0.453 RESID 32 (D): CA 53.663 53.663 53.625 0.038 RESID 32 (D): CB 37.489 37.489 43.800 -6.311 RESID 32 (D): H 9.441 9.441 8.739 0.702 RESID 33 (K): HA 4.314 4.314 4.092 0.222 RESID 33 (K): C 174.759 174.759 176.485 -1.726 RESID 33 (K): CA 56.230 56.230 56.905 -0.675 RESID 33 (K): CB 29.205 29.205 32.406 -3.201 RESID 34 (N): N 117.759 117.759 122.984 -5.225 RESID 34 (N): HA 4.684 4.684 4.614 0.070 RESID 34 (N): C 174.736 174.736 175.196 -0.460 RESID 34 (N): CA 54.151 54.151 55.140 -0.989 RESID 34 (N): CB 39.624 39.624 38.483 1.141 RESID 34 (N): H 8.573 8.573 8.855 -0.282 RESID 35 (D): N 115.713 115.713 118.559 -2.846 RESID 35 (D): C 175.586 175.586 174.644 0.942 RESID 35 (D): CA 54.043 54.043 52.664 1.379 RESID 35 (D): CB 42.091 42.091 40.658 1.433 RESID 35 (D): H 8.134 8.134 7.759 0.375 RESID 36 (T): HA 4.565 4.565 3.989 0.576 RESID 36 (T): C 175.517 175.517 172.925 2.592 RESID 36 (T): CA 62.579 62.579 63.307 -0.728 RESID 36 (T): CB 71.858 71.858 66.434 5.424 RESID 37 (A): N 124.761 124.761 126.120 -1.359 RESID 37 (A): HA 5.498 5.498 5.724 -0.226 RESID 37 (A): C 175.300 175.300 176.060 -0.760 RESID 37 (A): CA 51.481 51.481 50.537 0.944 RESID 37 (A): CB 22.612 22.612 22.817 -0.205 RESID 37 (A): H 8.054 8.054 8.613 -0.559 RESID 38 (I): N 121.171 121.171 124.339 -3.168 RESID 38 (I): HA 4.667 4.667 4.857 -0.190 RESID 38 (I): C 174.301 174.301 175.217 -0.916 RESID 38 (I): CA 61.439 61.439 62.238 -0.799 RESID 38 (I): CB 39.217 39.217 38.439 0.778 RESID 38 (I): H 8.623 8.623 8.355 0.268 RESID 39 (V): N 118.121 118.121 126.186 -8.065 RESID 39 (V): HA 4.673 4.673 4.621 0.052 RESID 39 (V): C 174.974 174.974 174.166 0.808 RESID 39 (V): CA 59.078 59.078 59.360 -0.282 RESID 39 (V): CB 35.473 35.473 36.814 -1.341 RESID 39 (V): H 9.083 9.083 8.889 0.194 RESID 40 (V): N 121.315 121.315 123.015 -1.700 RESID 40 (V): HA 3.788 3.788 4.206 -0.418 RESID 40 (V): C 175.300 175.300 175.514 -0.214 RESID 40 (V): CA 63.800 63.800 64.039 -0.239 RESID 40 (V): CB 32.624 32.624 31.066 1.558 RESID 40 (V): H 8.345 8.345 8.830 -0.485 RESID 41 (E): N 130.920 130.920 127.957 2.963 RESID 41 (E): HA 4.409 4.409 4.447 -0.038 RESID 41 (E): C 175.647 175.647 176.070 -0.423 RESID 41 (E): CA 57.206 57.206 57.215 -0.009 RESID 41 (E): CB 33.517 33.517 31.624 1.893 RESID 41 (E): H 9.388 9.388 9.140 0.248 RESID 42 (K): N 115.836 115.836 119.091 -3.255 RESID 42 (K): HA 4.654 4.654 4.525 0.129 RESID 42 (K): C 173.715 173.715 173.958 -0.243 RESID 42 (K): CA 54.520 54.520 55.348 -0.828 RESID 42 (K): CB 36.857 36.857 35.265 1.592 RESID 42 (K): H 7.523 7.523 7.753 -0.230 RESID 43 (V): N 118.472 118.472 124.989 -6.517 RESID 43 (V): HA 4.445 4.445 4.307 0.138 RESID 43 (V): C 174.931 174.931 174.937 -0.006 RESID 43 (V): CA 59.648 59.648 59.572 0.076 RESID 43 (V): CB 34.170 34.170 33.247 0.923 RESID 43 (V): H 8.315 8.315 8.432 -0.117 RESID 44 (G): N 112.479 112.479 116.596 -4.117 RESID 44 (G): C 174.149 174.149 172.808 1.341 RESID 44 (G): CA 43.384 43.384 43.052 0.332 RESID 44 (G): H 7.953 7.953 8.467 -0.514 RESID 45 (E): N 122.999 122.999 119.668 3.331 RESID 45 (E): HA 4.419 4.419 4.417 0.002 RESID 45 (E): C 175.365 175.365 178.598 -3.233 RESID 45 (E): CA 56.392 56.392 55.433 0.959 RESID 45 (E): CB 30.670 30.670 31.214 -0.544 RESID 45 (E): H 8.949 8.949 8.429 0.520 RESID 48 (A): N 124.687 124.687 122.735 1.952 RESID 48 (A): HA 4.421 4.421 4.704 -0.283 RESID 48 (A): C 176.210 176.210 175.318 0.892 RESID 48 (A): CA 51.508 51.508 49.695 1.813 RESID 48 (A): CB 17.647 17.647 19.233 -1.586 RESID 48 (A): H 7.627 7.627 7.379 0.248 RESID 49 (P): HA 4.649 4.649 4.641 0.008 RESID 49 (P): C 177.535 177.535 177.380 0.155 RESID 49 (P): CA 62.497 62.497 61.906 0.592 RESID 49 (P): CB 32.136 32.136 32.636 -0.500 RESID 50 (Y): N 127.091 127.091 116.926 10.165 RESID 50 (Y): HA 4.061 4.061 4.192 -0.131 RESID 50 (Y): C 177.427 177.427 177.281 0.146 RESID 50 (Y): CA 62.660 62.660 60.432 2.228 RESID 50 (Y): CB 38.240 38.240 36.547 1.693 RESID 50 (Y): H 9.065 9.065 8.480 0.585 RESID 51 (A): N 117.547 117.547 122.882 -5.335 RESID 51 (A): HA 4.075 4.075 3.835 0.240 RESID 51 (A): C 179.836 179.836 179.778 0.058 RESID 51 (A): CA 55.009 55.009 55.135 -0.126 RESID 51 (A): CB 19.030 19.030 17.699 1.331 RESID 51 (A): H 8.910 8.910 7.978 0.932 RESID 52 (E): N 117.688 117.688 118.241 -0.553 RESID 52 (E): HA 4.026 4.026 4.173 -0.147 RESID 52 (E): C 177.970 177.970 178.838 -0.868 RESID 52 (E): CA 59.241 59.241 57.974 1.266 RESID 52 (E): CB 29.775 29.775 29.711 0.064 RESID 52 (E): H 7.708 7.708 7.730 -0.022 RESID 53 (F): N 120.303 120.303 122.180 -1.877 RESID 53 (F): HA 2.974 2.974 3.775 -0.801 RESID 53 (F): C 175.582 175.582 176.787 -1.205 RESID 53 (F): CA 59.892 59.892 60.976 -1.084 RESID 53 (F): CB 36.694 36.694 38.766 -2.072 RESID 53 (F): H 6.778 6.778 7.657 -0.879 RESID 54 (V): N 117.631 117.631 118.856 -1.225 RESID 54 (V): HA 2.351 2.351 3.312 -0.961 RESID 54 (V): C 177.101 177.101 178.018 -0.917 RESID 54 (V): CA 66.893 66.893 66.605 0.288 RESID 54 (V): CB 31.484 31.484 30.656 0.828 RESID 54 (V): H 7.104 7.104 8.579 -1.475 RESID 55 (E): N 118.253 118.253 119.464 -1.211 RESID 55 (E): HA 3.740 3.740 3.897 -0.157 RESID 55 (E): C 178.859 178.859 179.415 -0.556 RESID 55 (E): CA 58.916 58.916 59.644 -0.728 RESID 55 (E): CB 29.287 29.287 29.022 0.265 RESID 55 (E): H 7.592 7.592 7.544 0.048 RESID 56 (E): N 118.908 118.908 117.535 1.373 RESID 56 (E): HA 3.847 3.847 4.049 -0.202 RESID 56 (E): C 179.272 179.272 178.328 0.944 RESID 56 (E): CA 58.834 58.834 58.250 0.584 RESID 56 (E): CB 28.635 28.635 29.457 -0.822 RESID 56 (E): H 8.002 8.002 7.875 0.127 RESID 57 (M): N 117.937 117.937 118.126 -0.189 RESID 57 (M): HA 3.799 3.799 4.183 -0.384 RESID 57 (M): C 177.514 177.514 177.206 0.308 RESID 57 (M): CA 57.044 57.044 56.447 0.597 RESID 57 (M): CB 30.263 30.263 32.797 -2.534 RESID 57 (M): H 7.838 7.838 7.476 0.362 RESID 58 (K): N 119.343 119.343 119.465 -0.122 RESID 58 (K): HA 3.619 3.619 3.874 -0.255 RESID 58 (K): C 178.339 178.339 178.708 -0.369 RESID 58 (K): CA 60.218 60.218 58.930 1.288 RESID 58 (K): CB 32.787 32.787 31.315 1.472 RESID 58 (K): H 8.341 8.341 8.659 -0.318 RESID 59 (K): N 114.611 114.611 117.303 -2.692 RESID 59 (K): HA 3.894 3.894 4.366 -0.472 RESID 59 (K): C 178.404 178.404 177.630 0.774 RESID 59 (K): CA 58.916 58.916 58.136 0.780 RESID 59 (K): CB 32.787 32.787 31.941 0.846 RESID 59 (K): H 7.126 7.126 7.304 -0.178 RESID 60 (L): N 117.334 117.334 118.805 -1.471 RESID 60 (L): HA 4.134 4.134 4.213 -0.079 RESID 60 (L): C 179.619 179.619 178.719 0.900 RESID 60 (L): CA 56.718 56.718 56.926 -0.208 RESID 60 (L): CB 43.124 43.124 42.595 0.529 RESID 60 (L): H 7.343 7.343 7.626 -0.283 RESID 61 (V): N 108.515 108.515 117.765 -9.250 RESID 61 (V): HA 4.444 4.444 3.791 0.653 RESID 61 (V): C 177.753 177.753 177.666 0.087 RESID 61 (V): CA 61.113 61.113 65.824 -4.711 RESID 61 (V): CB 31.973 31.973 30.788 1.185 RESID 61 (V): H 7.730 7.730 7.891 -0.161 RESID 62 (E): N 123.907 123.907 117.849 6.058 RESID 62 (E): HA 4.026 4.026 3.988 0.038 RESID 62 (E): C 176.602 176.602 177.091 -0.489 RESID 62 (E): CA 59.241 59.241 58.220 1.021 RESID 62 (E): CB 29.205 29.205 28.881 0.324 RESID 62 (E): H 7.583 7.583 7.664 -0.081 RESID 63 (D): N 118.203 118.203 119.712 -1.509 RESID 63 (D): HA 4.374 4.374 4.449 -0.075 RESID 63 (D): C 177.557 177.557 177.355 0.202 RESID 63 (D): CA 54.927 54.927 54.875 0.052 RESID 63 (D): CB 40.031 40.031 41.550 -1.519 RESID 63 (D): H 8.584 8.584 7.709 0.875 RESID 64 (G): N 107.534 107.534 107.999 -0.465 RESID 64 (G): C 173.281 173.281 173.780 -0.499 RESID 64 (G): CA 46.317 46.317 46.316 0.001 RESID 64 (G): H 8.036 8.036 8.642 -0.606 RESID 65 (K): N 115.632 115.632 118.263 -2.631 RESID 65 (K): HA 4.206 4.206 4.421 -0.215 RESID 65 (K): C 176.233 176.233 175.428 0.805 RESID 65 (K): CA 56.473 56.473 55.068 1.405 RESID 65 (K): CB 34.051 34.051 32.309 1.742 RESID 65 (K): H 8.197 8.197 8.033 0.164 RESID 66 (E): N 118.786 118.786 120.627 -1.841 RESID 66 (E): HA 4.254 4.254 4.172 0.082 RESID 66 (E): C 174.063 174.063 174.971 -0.908 RESID 66 (E): CA 55.823 55.823 55.548 0.275 RESID 66 (E): CB 33.031 33.031 30.443 2.588 RESID 66 (E): H 7.775 7.775 7.834 -0.059 RESID 67 (C): N 114.372 114.372 119.704 -5.332 RESID 67 (C): HA 4.206 4.206 4.876 -0.670 RESID 67 (C): C 175.517 175.517 172.960 2.557 RESID 67 (C): CA 56.431 56.431 58.042 -1.611 RESID 67 (C): CB 29.465 29.465 29.804 -0.339 RESID 67 (C): H 7.586 7.586 8.418 -0.832 RESID 68 (R): N 117.544 117.544 124.565 -7.021 RESID 68 (R): HA 4.406 4.406 4.551 -0.145 RESID 68 (R): C 176.624 176.624 173.882 2.742 RESID 68 (R): CA 55.334 55.334 54.384 0.950 RESID 68 (R): CB 32.376 32.376 30.741 1.635 RESID 68 (R): H 7.682 7.682 8.546 -0.864 RESID 69 (Y): N 115.996 115.996 119.861 -3.865 RESID 69 (Y): HA 5.819 5.819 4.904 0.915 RESID 69 (Y): C 175.300 175.300 175.326 -0.026 RESID 69 (Y): CA 54.379 54.379 56.212 -1.833 RESID 69 (Y): CB 41.998 41.998 41.448 0.550 RESID 69 (Y): H 8.139 8.139 9.066 -0.927 RESID 70 (A): N 121.451 121.451 122.372 -0.921 RESID 70 (A): HA 5.736 5.736 5.476 0.260 RESID 70 (A): C 174.367 174.367 174.862 -0.495 RESID 70 (A): CA 52.458 52.458 50.635 1.823 RESID 70 (A): CB 24.158 24.158 22.890 1.268 RESID 70 (A): H 9.334 9.334 8.293 1.041 RESID 71 (A): N 121.815 121.815 126.464 -4.649 RESID 71 (A): HA 5.868 5.868 5.859 0.009 RESID 71 (A): C 175.495 175.495 175.150 0.345 RESID 71 (A): CA 51.091 51.091 50.125 0.966 RESID 71 (A): CB 21.554 21.554 23.308 -1.754 RESID 71 (A): H 9.059 9.059 9.219 -0.160 RESID 72 (V): N 120.963 120.963 123.721 -2.758 RESID 72 (V): HA 4.505 4.505 5.257 -0.752 RESID 72 (V): C 173.194 173.194 173.641 -0.447 RESID 72 (V): CA 61.276 61.276 60.705 0.571 RESID 72 (V): CB 35.066 35.066 36.890 -1.824 RESID 72 (V): H 8.665 8.665 8.445 0.220 RESID 73 (D): N 128.360 128.360 129.652 -1.292 RESID 73 (D): HA 4.971 4.971 5.260 -0.289 RESID 73 (D): C 175.256 175.256 174.589 0.667 RESID 73 (D): CA 53.891 53.891 53.209 0.682 RESID 73 (D): CB 41.659 41.659 42.442 -0.783 RESID 73 (D): H 8.896 8.896 8.499 0.397 RESID 74 (V): N 127.568 127.568 125.882 1.686 RESID 74 (V): HA 4.194 4.194 4.672 -0.478 RESID 74 (V): C 173.846 173.846 173.856 -0.010 RESID 74 (V): CA 61.846 61.846 59.516 2.330 RESID 74 (V): CB 33.682 33.682 36.331 -2.649 RESID 74 (V): H 9.232 9.232 8.638 0.594 RESID 75 (E): N 126.833 126.833 129.334 -2.501 RESID 75 (E): HA 4.839 4.839 4.620 0.219 RESID 75 (E): C 175.799 175.799 175.315 0.484 RESID 75 (E): CA 55.578 55.578 54.685 0.893 RESID 75 (E): CB 31.647 31.647 28.617 3.030 RESID 75 (E): H 8.560 8.560 8.762 -0.202 RESID 76 (V): N 123.421 123.421 127.002 -3.581 RESID 76 (V): HA 4.432 4.432 4.206 0.226 RESID 76 (V): C 174.562 174.562 175.437 -0.875 RESID 76 (V): CA 60.462 60.462 61.403 -0.941 RESID 76 (V): CB 34.822 34.822 31.459 3.363 RESID 76 (V): H 9.032 9.032 8.610 0.422 RESID 77 (T): N 120.606 120.606 123.459 -2.853 RESID 77 (T): HA 4.876 4.876 4.528 0.348 RESID 77 (T): C 173.998 173.998 173.822 0.176 RESID 77 (T): CA 62.172 62.172 61.689 0.483 RESID 77 (T): CB 70.067 70.067 68.634 1.433 RESID 77 (T): H 8.402 8.402 8.507 -0.105 RESID 78 (V): N 122.942 122.942 123.635 -0.693 RESID 78 (V): HA 4.384 4.384 4.663 -0.279 RESID 78 (V): C 174.605 174.605 174.336 0.269 RESID 78 (V): CA 60.218 60.218 59.044 1.174 RESID 78 (V): CB 34.740 34.740 35.231 -0.491 RESID 78 (V): H 8.781 8.781 8.846 -0.065 RESID 79 (Q): N 123.562 123.562 121.531 2.031 RESID 79 (Q): HA 4.380 4.380 4.461 -0.081 RESID 79 (Q): C 175.647 175.647 174.922 0.725 RESID 79 (Q): CA 55.578 55.578 55.403 0.175 RESID 79 (Q): CB 29.531 29.531 29.598 -0.067 RESID 79 (Q): H 8.527 8.527 8.492 0.035 RESID 80 (R): N 125.030 125.030 124.458 0.572 RESID 80 (R): HA 4.277 4.277 4.707 -0.430 RESID 80 (R): C 175.864 175.864 174.958 0.906 RESID 80 (R): CA 55.904 55.904 53.508 2.396 RESID 80 (R): CB 31.322 31.322 32.105 -0.782 RESID 80 (R): H 8.516 8.516 8.513 0.003 RESID 81 (Q): N 122.473 122.473 118.613 3.860 RESID 81 (Q): HA 4.205 4.205 4.186 0.019 RESID 81 (Q): C 176.776 176.776 177.249 -0.473 RESID 81 (Q): CA 56.625 56.625 57.143 -0.518 RESID 81 (Q): CB 28.880 28.880 29.111 -0.231 RESID 81 (Q): H 8.609 8.609 8.496 0.113 RESID 82 (G): N 112.685 112.685 108.315 4.370 RESID 82 (G): C 173.498 173.498 173.039 0.459 RESID 82 (G): CA 45.729 45.729 44.932 0.797 RESID 82 (G): H 8.766 8.766 8.681 0.085 RESID 83 (A): N 123.093 123.093 123.740 -0.647 RESID 83 (A): HA 4.409 4.409 4.507 -0.098 RESID 83 (A): C 176.971 176.971 176.117 0.854 RESID 83 (A): CA 52.165 52.165 51.129 1.036 RESID 83 (A): CB 20.251 20.251 20.166 0.085 RESID 83 (A): H 7.965 7.965 7.657 0.308 RESID 84 (E): N 118.929 118.929 123.040 -4.111 RESID 84 (E): HA 4.254 4.254 4.334 -0.080 RESID 84 (E): C 176.928 176.928 175.756 1.172 RESID 84 (E): CA 57.044 57.044 56.432 0.612 RESID 84 (E): CB 30.426 30.426 28.028 2.398 RESID 84 (E): H 8.390 8.390 8.735 -0.345 RESID 85 (G): N 109.042 109.042 109.056 -0.014 RESID 85 (G): C 173.607 173.607 173.246 0.361 RESID 85 (G): CA 44.997 44.997 46.152 -1.155 RESID 85 (G): H 8.220 8.220 8.485 -0.265 RESID 86 (T): N 112.014 112.014 113.194 -1.180 RESID 86 (T): HA 4.792 4.792 4.675 0.117 RESID 86 (T): C 174.280 174.280 173.090 1.190 RESID 86 (T): CA 61.113 61.113 61.009 0.104 RESID 86 (T): CB 71.532 71.532 69.518 2.014 RESID 86 (T): H 8.172 8.172 7.413 0.759 RESID 87 (S): N 117.161 117.161 121.912 -4.751 RESID 87 (S): HA 4.744 4.744 4.705 0.039 RESID 87 (S): C 172.956 172.956 173.334 -0.378 RESID 87 (S): CA 57.532 57.532 56.685 0.847 RESID 87 (S): CB 65.428 65.428 63.927 1.501 RESID 87 (S): H 8.782 8.782 9.386 -0.604 RESID 88 (T): N 116.763 116.763 124.790 -8.027 RESID 88 (T): HA 5.151 5.151 4.838 0.313 RESID 88 (T): C 173.650 173.650 173.683 -0.033 RESID 88 (T): CA 61.439 61.439 61.898 -0.459 RESID 88 (T): CB 71.125 71.125 69.415 1.710 RESID 88 (T): H 8.404 8.404 8.678 -0.274 RESID 89 (L): N 126.308 126.308 128.607 -2.299 RESID 89 (L): HA 4.612 4.612 4.608 0.004 RESID 89 (L): C 174.171 174.171 175.298 -1.127 RESID 89 (L): CA 54.184 54.184 53.603 0.581 RESID 89 (L): CB 45.078 45.078 44.102 0.976 RESID 89 (L): H 9.039 9.039 8.334 0.705 RESID 90 (N): N 120.749 120.749 121.523 -0.774 RESID 90 (N): HA 5.641 5.641 5.146 0.495 RESID 90 (N): C 174.757 174.757 174.689 0.068 RESID 90 (N): CA 53.381 53.381 52.465 0.916 RESID 90 (N): CB 40.764 40.764 39.529 1.235 RESID 90 (N): H 8.347 8.347 8.652 -0.305 RESID 91 (K): N 123.843 123.843 123.400 0.443 RESID 91 (K): HA 4.696 4.696 4.721 -0.025 RESID 91 (K): C 173.629 173.629 174.886 -1.257 RESID 91 (K): CA 54.314 54.314 53.964 0.350 RESID 91 (K): CB 36.531 36.531 36.844 -0.313 RESID 91 (K): H 9.087 9.087 8.823 0.264 RESID 92 (V): N 123.150 123.150 124.883 -1.733 RESID 92 (V): HA 5.103 5.103 4.875 0.228 RESID 92 (V): C 175.517 175.517 175.390 0.127 RESID 92 (V): CA 61.683 61.683 61.345 0.338 RESID 92 (V): CB 31.973 31.973 31.421 0.552 RESID 92 (V): H 8.479 8.479 8.730 -0.251 RESID 93 (I): N 120.433 120.433 127.028 -6.595 RESID 93 (I): HA 5.354 5.354 4.467 0.887 RESID 93 (I): C 174.215 174.215 173.597 0.618 RESID 93 (I): CA 59.262 59.262 59.859 -0.597 RESID 93 (I): CB 41.008 41.008 40.784 0.224 RESID 93 (I): H 9.155 9.155 8.082 1.073 RESID 94 (F): N 122.349 122.349 128.672 -6.323 RESID 94 (F): HA 5.581 5.581 5.453 0.128 RESID 94 (F): C 173.042 173.042 173.770 -0.728 RESID 94 (F): CA 56.397 56.397 55.807 0.590 RESID 94 (F): CB 42.392 42.392 41.298 1.093 RESID 94 (F): H 9.002 9.002 8.096 0.906 RESID 95 (V): N 126.937 126.937 128.004 -1.067 RESID 95 (V): HA 4.706 4.706 4.983 -0.277 RESID 95 (V): C 174.128 174.128 174.892 -0.764 RESID 95 (V): CA 60.508 60.508 59.751 0.757 RESID 95 (V): CB 35.554 35.554 31.705 3.849 RESID 95 (V): H 8.978 8.978 8.907 0.071 RESID 96 (Q): N 124.946 124.946 127.428 -2.482 RESID 96 (Q): HA 4.732 4.732 4.413 0.319 RESID 96 (Q): C 172.912 172.912 175.026 -2.114 RESID 96 (Q): CA 55.421 55.421 55.152 0.269 RESID 96 (Q): CB 31.403 31.403 29.286 2.117 RESID 96 (Q): H 8.516 8.516 8.258 0.258 RESID 97 (Y): N 129.236 129.236 125.352 3.884 RESID 97 (Y): HA 5.019 5.019 5.185 -0.166 RESID 97 (Y): C 174.844 174.844 174.937 -0.093 RESID 97 (Y): CA 57.244 57.244 56.841 0.403 RESID 97 (Y): CB 41.252 41.252 39.569 1.683 RESID 97 (Y): H 9.030 9.030 8.701 0.329 RESID 98 (C): N 127.084 127.084 122.798 4.286 RESID 98 (C): HA 4.732 4.732 4.874 -0.142 RESID 98 (C): CA 54.602 54.602 55.995 -1.393 RESID 98 (C): CB 29.042 29.042 30.985 -1.943 RESID 98 (C): H 8.227 8.227 9.115 -0.888 RESID 99 (P): HA 4.743 4.743 4.475 0.268 RESID 99 (P): C 177.492 177.492 176.762 0.730 RESID 99 (P): CA 62.579 62.579 62.761 -0.182 RESID 99 (P): CB 32.461 32.461 32.726 -0.265 RESID 100 (D): N 120.420 120.420 119.238 1.182 RESID 100 (D): HA 4.218 4.218 4.385 -0.167 RESID 100 (D): C 176.993 176.993 176.545 0.448 RESID 100 (D): CA 57.369 57.369 56.157 1.212 RESID 100 (D): CB 40.682 40.682 41.250 -0.568 RESID 100 (D): H 8.584 8.584 8.694 -0.110 RESID 101 (N): N 112.580 112.580 116.666 -4.086 RESID 101 (N): HA 4.791 4.791 4.725 0.066 RESID 101 (N): C 175.256 175.256 174.465 0.791 RESID 101 (N): CA 52.784 52.784 53.181 -0.397 RESID 101 (N): CB 38.078 38.078 38.210 -0.132 RESID 101 (N): H 8.055 8.055 8.221 -0.166 RESID 102 (A): N 123.140 123.140 123.887 -0.747 RESID 102 (A): HA 4.541 4.541 4.395 0.146 RESID 102 (A): CA 51.547 51.547 50.390 1.157 RESID 102 (A): CB 17.402 17.402 18.539 -1.137 RESID 102 (A): H 7.207 7.207 7.166 0.041 RESID 103 (P): HA 4.432 4.432 4.295 0.137 RESID 103 (P): C 178.208 178.208 177.714 0.494 RESID 103 (P): CA 63.148 63.148 63.213 -0.065 RESID 103 (P): CB 32.380 32.380 32.257 0.123 RESID 104 (V): N 125.953 125.953 125.150 0.803 RESID 104 (V): HA 3.596 3.596 3.612 -0.016 RESID 104 (V): C 177.210 177.210 178.221 -1.011 RESID 104 (V): CA 66.893 66.893 66.711 0.182 RESID 104 (V): CB 31.973 31.973 31.766 0.207 RESID 104 (V): H 8.747 8.747 8.636 0.111 RESID 105 (R): N 118.556 118.556 119.401 -0.845 RESID 105 (R): HA 4.085 4.085 4.133 -0.048 RESID 105 (R): C 179.185 179.185 178.778 0.407 RESID 105 (R): CA 59.648 59.648 59.605 0.043 RESID 105 (R): CB 29.694 29.694 29.389 0.305 RESID 105 (R): H 8.866 8.866 8.595 0.271 RESID 106 (R): N 118.188 118.188 120.020 -1.832 RESID 106 (R): HA 4.218 4.218 4.165 0.053 RESID 106 (R): C 177.991 177.991 178.584 -0.593 RESID 106 (R): CA 58.579 58.579 58.896 -0.317 RESID 106 (R): CB 30.101 30.101 30.056 0.045 RESID 106 (R): H 7.140 7.140 7.795 -0.655 RESID 107 (R): N 119.484 119.484 120.953 -1.469 RESID 107 (R): HA 4.015 4.015 4.138 -0.123 RESID 107 (R): C 179.424 179.424 178.696 0.728 RESID 107 (R): CA 60.625 60.625 58.739 1.886 RESID 107 (R): CB 30.263 30.263 29.648 0.615 RESID 107 (R): H 8.246 8.246 8.532 -0.286 RESID 108 (M): N 117.193 117.193 119.858 -2.665 RESID 108 (M): HA 4.218 4.218 4.290 -0.072 RESID 108 (M): C 178.968 178.968 178.276 0.692 RESID 108 (M): CA 58.671 58.671 57.863 0.808 RESID 108 (M): CB 32.380 32.380 32.077 0.303 RESID 108 (M): H 8.599 8.599 8.353 0.246 RESID 109 (L): N 123.421 123.421 120.054 3.367 RESID 109 (L): HA 4.194 4.194 3.904 0.290 RESID 109 (L): C 180.444 180.444 178.688 1.756 RESID 109 (L): CA 58.183 58.183 57.995 0.188 RESID 109 (L): CB 42.392 42.392 41.226 1.166 RESID 109 (L): H 7.924 7.924 7.751 0.173 RESID 110 (Y): N 120.798 120.798 120.977 -0.179 RESID 110 (Y): HA 4.193 4.193 4.375 -0.182 RESID 110 (Y): C 180.574 180.574 177.345 3.229 RESID 110 (Y): CA 61.602 61.602 61.014 0.588 RESID 110 (Y): CB 37.833 37.833 38.469 -0.636 RESID 110 (Y): H 8.761 8.761 8.488 0.273 RESID 111 (A): N 123.703 123.703 117.796 5.907 RESID 111 (A): HA 4.362 4.362 3.998 0.364 RESID 111 (A): C 180.314 180.314 179.159 1.155 RESID 111 (A): CA 55.660 55.660 54.024 1.636 RESID 111 (A): CB 18.461 18.461 18.424 0.037 RESID 111 (A): H 8.668 8.668 7.962 0.706 RESID 112 (S): N 112.404 112.404 114.195 -1.791 RESID 112 (S): HA 4.360 4.360 4.230 0.130 RESID 112 (S): C 176.949 176.949 175.854 1.095 RESID 112 (S): CA 60.869 60.869 61.022 -0.153 RESID 112 (S): CB 63.474 63.474 63.972 -0.499 RESID 112 (S): H 8.532 8.532 7.660 0.872 RESID 113 (S): N 115.828 115.828 117.046 -1.218 RESID 113 (S): HA 4.552 4.552 4.245 0.307 RESID 113 (S): C 173.390 173.390 175.832 -2.442 RESID 113 (S): CA 60.218 60.218 60.224 -0.007 RESID 113 (S): CB 63.393 63.393 62.827 0.566 RESID 113 (S): H 7.607 7.607 8.008 -0.401 RESID 114 (V): N 119.484 119.484 122.854 -3.370 RESID 114 (V): HA 3.357 3.357 3.468 -0.111 RESID 114 (V): C 176.016 176.016 177.688 -1.672 RESID 114 (V): CA 64.614 64.614 66.165 -1.551 RESID 114 (V): CB 31.891 31.891 30.885 1.006 RESID 114 (V): H 6.999 6.999 7.785 -0.786 RESID 115 (R): N 121.686 121.686 117.133 4.553 RESID 115 (R): HA 3.700 3.700 3.941 -0.241 RESID 115 (R): C 178.360 178.360 177.819 0.541 RESID 115 (R): CA 59.892 59.892 58.038 1.854 RESID 115 (R): CB 29.205 29.205 28.390 0.815 RESID 115 (R): H 7.740 7.740 8.569 -0.829 RESID 116 (A): N 121.346 121.346 123.218 -1.872 RESID 116 (A): HA 4.039 4.039 4.122 -0.083 RESID 116 (A): C 180.335 180.335 179.421 0.914 RESID 116 (A): CA 54.764 54.764 54.486 0.278 RESID 116 (A): CB 17.891 17.891 18.600 -0.709 RESID 116 (A): H 7.737 7.737 7.373 0.364 RESID 117 (L): N 119.203 119.203 116.311 2.892 RESID 117 (L): HA 3.655 3.655 3.690 -0.035 RESID 117 (L): C 177.449 177.449 178.385 -0.936 RESID 117 (L): CA 57.857 57.857 57.592 0.265 RESID 117 (L): CB 41.578 41.578 40.372 1.206 RESID 117 (L): H 6.785 6.785 8.202 -1.417 RESID 118 (K): N 114.804 114.804 119.202 -4.398 RESID 118 (K): HA 4.362 4.362 3.602 0.760 RESID 118 (K): C 178.686 178.686 178.634 0.052 RESID 118 (K): CA 59.974 59.974 59.370 0.604 RESID 118 (K): CB 32.461 32.461 31.989 0.472 RESID 118 (K): H 8.132 8.132 7.153 0.979 RESID 119 (A): N 119.833 119.833 121.255 -1.422 RESID 119 (A): HA 4.157 4.157 4.101 0.056 RESID 119 (A): C 180.183 180.183 179.504 0.679 RESID 119 (A): CA 54.439 54.439 54.504 -0.065 RESID 119 (A): CB 18.379 18.379 18.251 0.128 RESID 119 (A): H 8.068 8.068 7.404 0.664 RESID 120 (S): N 112.312 112.312 113.571 -1.259 RESID 120 (S): HA 4.073 4.073 4.166 -0.093 RESID 120 (S): C 175.799 175.799 175.318 0.481 RESID 120 (S): CA 61.602 61.602 60.836 0.766 RESID 120 (S): CB 63.555 63.555 63.379 0.176 RESID 120 (S): H 7.713 7.713 7.654 0.059 RESID 121 (L): N 116.812 116.812 117.714 -0.902 RESID 121 (L): HA 4.085 4.085 4.032 0.053 RESID 121 (L): C 176.125 176.125 176.443 -0.318 RESID 121 (L): CA 55.904 55.904 54.057 1.847 RESID 121 (L): CB 41.252 41.252 42.755 -1.503 RESID 121 (L): H 7.272 7.272 7.035 0.237 RESID 122 (G): N 108.734 108.734 105.673 3.061 RESID 122 (G): C 176.754 176.754 174.818 1.936 RESID 122 (G): CA 47.276 47.276 44.851 2.425 RESID 122 (G): H 7.377 7.377 7.778 -0.401 RESID 123 (L): N 116.950 116.950 118.385 -1.435 RESID 123 (L): HA 4.145 4.145 4.422 -0.277 RESID 123 (L): C 178.187 178.187 177.187 1.000 RESID 123 (L): CA 53.950 53.950 54.377 -0.427 RESID 123 (L): CB 41.903 41.903 41.171 0.732 RESID 123 (L): H 8.201 8.201 7.848 0.353 RESID 124 (E): N 120.328 120.328 118.417 1.911 RESID 124 (E): HA 3.704 3.704 4.241 -0.537 RESID 124 (E): C 176.970 176.970 177.502 -0.532 RESID 124 (E): CA 60.462 60.462 57.007 3.455 RESID 124 (E): CB 29.205 29.205 28.302 0.903 RESID 124 (E): H 9.213 9.213 8.370 0.843 RESID 125 (S): N 110.938 110.938 115.373 -4.435 RESID 125 (S): HA 4.456 4.456 4.287 0.169 RESID 125 (S): C 174.475 174.475 174.287 0.188 RESID 125 (S): CA 58.590 58.590 61.134 -2.544 RESID 125 (S): CB 63.555 63.555 63.778 -0.223 RESID 125 (S): H 8.308 8.308 8.000 0.308 RESID 126 (L): N 121.193 121.193 116.533 4.660 RESID 126 (L): HA 4.469 4.469 4.615 -0.146 RESID 126 (L): C 177.774 177.774 174.728 3.046 RESID 126 (L): CA 54.927 54.927 54.081 0.846 RESID 126 (L): CB 42.066 42.066 45.919 -3.853 RESID 126 (L): H 7.178 7.178 7.342 -0.164 RESID 127 (F): N 125.109 125.109 119.125 5.984 RESID 127 (F): HA 4.348 4.348 4.737 -0.389 RESID 127 (F): C 173.542 173.542 174.745 -1.203 RESID 127 (F): CA 59.816 59.816 57.141 2.675 RESID 127 (F): CB 39.950 39.950 41.374 -1.424 RESID 127 (F): H 9.050 9.050 8.454 0.596 RESID 128 (Q): N 125.953 125.953 124.626 1.327 RESID 128 (Q): HA 5.510 5.510 4.805 0.705 RESID 128 (Q): C 174.736 174.736 174.593 0.143 RESID 128 (Q): CA 53.532 53.532 55.426 -1.894 RESID 128 (Q): CB 31.973 31.973 28.954 3.019 RESID 128 (Q): H 7.618 7.618 7.863 -0.245 RESID 129 (V): N 123.703 123.703 127.255 -3.552 RESID 129 (V): HA 4.075 4.075 4.507 -0.432 RESID 129 (V): C 174.736 174.736 174.055 0.681 RESID 129 (V): CA 61.439 61.439 61.094 0.345 RESID 129 (V): CB 34.984 34.984 34.571 0.413 RESID 129 (V): H 8.948 8.948 8.967 -0.019 RESID 130 (Q): N 129.187 129.187 124.706 4.481 RESID 130 (Q): HA 4.731 4.731 5.106 -0.375 RESID 130 (Q): C 173.780 173.780 174.277 -0.497 RESID 130 (Q): CA 55.009 55.009 53.748 1.261 RESID 130 (Q): CB 28.391 28.391 32.072 -3.681 RESID 130 (Q): H 8.988 8.988 8.529 0.459 RESID 131 (A): N 127.359 127.359 124.084 3.275 RESID 131 (A): HA 4.816 4.816 5.149 -0.333 RESID 131 (A): C 174.909 174.909 175.984 -1.075 RESID 131 (A): CA 50.765 50.765 50.684 0.081 RESID 131 (A): CB 23.751 23.751 22.931 0.820 RESID 131 (A): H 8.663 8.663 8.640 0.023 RESID 132 (S): N 116.281 116.281 116.792 -0.511 RESID 132 (S): HA 4.085 4.085 4.672 -0.587 RESID 132 (S): C 172.087 172.087 174.339 -2.252 RESID 132 (S): CA 57.667 57.667 60.404 -2.737 RESID 132 (S): CB 65.916 65.916 63.986 1.930 RESID 132 (S): H 9.369 9.369 9.226 0.143 RESID 133 (E): N 119.487 119.487 115.367 4.120 RESID 133 (E): HA 4.827 4.827 4.491 0.336 RESID 133 (E): C 177.666 177.666 177.959 -0.293 RESID 133 (E): CA 54.998 54.998 54.626 0.372 RESID 133 (E): CB 33.112 33.112 30.506 2.606 RESID 133 (E): H 7.739 7.739 7.707 0.032 RESID 134 (M): N 122.237 122.237 115.563 6.674 RESID 134 (M): HA 4.529 4.529 4.170 0.359 RESID 134 (M): C 180.856 180.856 176.874 3.982 RESID 134 (M): CA 56.593 56.593 58.539 -1.946 RESID 134 (M): CB 29.042 29.042 32.459 -3.417 RESID 134 (M): H 9.143 9.143 8.529 0.614 RESID 135 (S): N 116.214 116.214 113.483 2.731 RESID 135 (S): HA 4.205 4.205 4.350 -0.145 RESID 135 (S): C 176.993 176.993 176.073 0.920 RESID 135 (S): CA 61.216 61.216 60.784 0.432 RESID 135 (S): CB 62.253 62.253 63.484 -1.231 RESID 135 (S): H 8.659 8.659 7.811 0.848 RESID 136 (D): N 122.296 122.296 121.986 0.310 RESID 136 (D): HA 4.553 4.553 4.631 -0.078 RESID 136 (D): C 175.647 175.647 177.559 -1.912 RESID 136 (D): CA 56.881 56.881 56.150 0.731 RESID 136 (D): CB 41.659 41.659 41.335 0.324 RESID 136 (D): H 7.861 7.861 8.156 -0.295 RESID 137 (L): N 113.859 113.859 115.482 -1.623 RESID 137 (L): HA 4.517 4.517 4.621 -0.104 RESID 137 (L): C 176.038 176.038 176.578 -0.540 RESID 137 (L): CA 53.218 53.218 55.095 -1.877 RESID 137 (L): CB 41.822 41.822 41.183 0.639 RESID 137 (L): H 7.617 7.617 7.577 0.041 RESID 138 (D): N 119.906 119.906 120.924 -1.018 RESID 138 (D): HA 4.325 4.325 4.552 -0.227 RESID 138 (D): C 175.842 175.842 177.489 -1.647 RESID 138 (D): CA 55.985 55.985 54.472 1.512 RESID 138 (D): CB 43.287 43.287 42.778 0.509 RESID 138 (D): H 7.119 7.119 7.459 -0.340 RESID 139 (E): N 128.062 128.062 125.380 2.682 RESID 139 (E): HA 3.309 3.309 3.928 -0.619 RESID 139 (E): C 177.275 177.275 177.791 -0.516 RESID 139 (E): CA 60.299 60.299 58.829 1.470 RESID 139 (E): CB 30.508 30.508 29.193 1.315 RESID 139 (E): H 8.943 8.943 8.847 0.096 RESID 140 (K): N 115.993 115.993 118.406 -2.413 RESID 140 (K): HA 3.894 3.894 3.989 -0.095 RESID 140 (K): C 179.771 179.771 179.050 0.721 RESID 140 (K): CA 59.555 59.555 58.926 0.629 RESID 140 (K): CB 31.973 31.973 31.765 0.208 RESID 140 (K): H 8.243 8.243 8.723 -0.480 RESID 141 (S): N 116.877 116.877 114.994 1.883 RESID 141 (S): HA 4.184 4.184 4.620 -0.436 RESID 141 (S): C 175.973 175.973 176.197 -0.224 RESID 141 (S): CA 61.737 61.737 60.734 1.003 RESID 141 (S): CB 62.986 62.986 64.074 -1.088 RESID 141 (S): H 7.856 7.856 7.674 0.182 RESID 142 (V): N 121.874 121.874 122.642 -0.768 RESID 142 (V): HA 3.776 3.776 3.633 0.143 RESID 142 (V): C 178.165 178.165 177.266 0.899 RESID 142 (V): CA 66.730 66.730 67.467 -0.737 RESID 142 (V): CB 32.380 32.380 31.345 1.035 RESID 142 (V): H 8.476 8.476 7.569 0.907 RESID 143 (K): N 116.141 116.141 119.671 -3.530 RESID 143 (K): HA 3.619 3.619 3.981 -0.362 RESID 143 (K): C 178.512 178.512 179.042 -0.530 RESID 143 (K): CA 61.276 61.276 59.380 1.896 RESID 143 (K): CB 32.136 32.136 31.899 0.237 RESID 143 (K): H 8.157 8.157 7.680 0.477 RESID 144 (S): N 113.862 113.862 114.751 -0.889 RESID 144 (S): HA 4.158 4.158 4.164 -0.006 RESID 144 (S): C 177.340 177.340 176.413 0.927 RESID 144 (S): CA 61.769 61.769 61.770 -0.001 RESID 144 (S): CB 62.986 62.986 63.110 -0.124 RESID 144 (S): H 7.754 7.754 7.696 0.058 RESID 145 (D): N 123.316 123.316 121.692 1.624 RESID 145 (D): HA 4.408 4.408 4.594 -0.186 RESID 145 (D): C 178.708 178.708 178.239 0.469 RESID 145 (D): CA 57.369 57.369 56.911 0.458 RESID 145 (D): CB 40.194 40.194 41.245 -1.051 RESID 145 (D): H 8.172 8.172 8.042 0.130 RESID 146 (L): N 121.453 121.453 118.862 2.591 RESID 146 (L): HA 3.058 3.058 4.164 -1.106 RESID 146 (L): C 178.447 178.447 178.503 -0.056 RESID 146 (L): CA 57.369 57.369 57.919 -0.550 RESID 146 (L): CB 42.636 42.636 41.459 1.177 RESID 146 (L): H 8.186 8.186 8.192 -0.006 RESID 147 (M): N 115.468 115.468 117.285 -1.817 RESID 147 (M): HA 4.314 4.314 4.492 -0.178 RESID 147 (M): C 177.839 177.839 177.476 0.363 RESID 147 (M): CA 56.311 56.311 58.515 -2.204 RESID 147 (M): CB 31.891 31.891 32.577 -0.686 RESID 147 (M): H 7.622 7.622 7.614 0.008 RESID 148 (S): N 115.203 115.203 113.572 1.631 RESID 148 (S): HA 4.338 4.338 4.351 -0.013 RESID 148 (S): C 174.953 174.953 176.434 -1.481 RESID 148 (S): CA 60.137 60.137 60.941 -0.804 RESID 148 (S): CB 63.637 63.637 63.801 -0.164 RESID 148 (S): H 7.836 7.836 7.643 0.193 RESID 149 (N): N 119.635 119.635 119.550 0.085 RESID 149 (N): HA 4.683 4.683 4.506 0.177 RESID 149 (N): C 174.953 174.953 177.638 -2.685 RESID 149 (N): CA 54.439 54.439 54.577 -0.138 RESID 149 (N): CB 39.706 39.706 37.835 1.871 RESID 149 (N): H 8.040 8.040 7.962 0.078 RESID 150 (Q): N 118.805 118.805 117.905 0.900 RESID 150 (Q): HA 4.313 4.313 3.969 0.344 RESID 150 (Q): C 175.365 175.365 176.088 -0.723 RESID 150 (Q): CA 55.823 55.823 58.893 -3.070 RESID 150 (Q): CB 29.287 29.287 29.061 0.226 RESID 150 (Q): H 8.041 8.041 7.751 0.290 RESID 151 (R): N 122.082 122.082 112.966 9.116 RESID 151 (R): HA 4.362 4.362 4.517 -0.155 RESID 151 (R): C 175.213 175.213 175.329 -0.116 RESID 151 (R): CA 56.332 56.332 55.965 0.367 RESID 151 (R): CB 30.426 30.426 30.871 -0.445 RESID 151 (R): H 8.221 8.221 7.365 0.856 N HA C CA CB H RESID 3 (S): -1.584 -0.083 0.740 -0.399 -0.321 0.420 RESID 4 (G): -1.912 ----- -0.491 0.576 ----- -0.318 RESID 5 (V): -2.210 0.133 -0.557 -0.856 1.300 0.440 RESID 6 (K): -3.139 0.032 -0.354 0.268 0.888 0.060 RESID 7 (V): 4.579 -0.421 0.463 2.675 -0.362 0.649 RESID 8 (D): 4.623 -0.424 0.402 3.613 2.517 0.264 RESID 9 (P): ----- 0.231 -0.634 0.107 0.115 ----- RESID 10 (S): -0.024 -0.006 0.928 0.322 -0.118 0.236 RESID 11 (C): 2.236 -0.501 -0.205 1.512 -0.252 -0.142 RESID 12 (K): -2.310 -0.066 -0.860 0.384 0.586 -0.207 RESID 13 (N): -0.807 -0.014 0.580 0.580 0.199 -1.014 RESID 14 (A): -0.413 -0.048 0.208 1.589 -0.665 0.708 RESID 15 (Y): -1.997 -0.180 -0.111 1.330 0.758 0.167 RESID 16 (D): 2.020 -0.070 0.875 0.041 -0.351 0.604 RESID 17 (L): 1.671 -0.225 -0.285 0.506 0.187 -0.024 RESID 18 (L): 5.045 -0.295 -2.626 2.838 2.513 0.244 RESID 19 (H): -2.676 -0.164 -0.535 -0.421 0.058 0.921 RESID 20 (N): -0.295 -0.173 2.146 0.846 -0.707 0.671 RESID 21 (K): -6.506 0.057 -0.437 -0.873 0.152 -0.976 RESID 22 (H): -2.044 0.335 -0.476 -1.270 -2.390 -0.939 RESID 23 (Q): -0.303 -0.012 -0.918 -1.723 1.084 -0.011 RESID 24 (H): -1.608 -0.916 0.875 -1.330 0.278 -0.553 RESID 25 (S): 0.828 0.121 0.177 1.558 -0.610 -0.406 RESID 26 (Y): -5.887 -0.242 -0.349 1.120 0.186 -0.885 RESID 27 (I): -2.667 -0.308 0.730 1.667 2.051 0.002 RESID 28 (I): -2.762 0.049 -0.048 0.612 1.055 -0.093 RESID 29 (F): -1.206 0.263 -0.672 -0.486 0.367 0.073 RESID 30 (K): -3.129 0.260 -1.365 -0.006 1.506 -0.171 RESID 31 (I): -2.279 0.506 0.327 0.120 -0.430 -0.691 RESID 32 (D): 1.458 -0.453 ----- 0.038 -6.311 0.702 RESID 33 (K): ----- 0.222 -1.726 -0.675 -3.201 ----- RESID 34 (N): -5.225 0.070 -0.460 -0.989 1.141 -0.282 RESID 35 (D): -2.846 ----- 0.942 1.379 1.433 0.375 RESID 36 (T): ----- 0.576 2.592 -0.728 5.424 ----- RESID 37 (A): -1.359 -0.226 -0.760 0.944 -0.205 -0.559 RESID 38 (I): -3.168 -0.190 -0.916 -0.799 0.778 0.268 RESID 39 (V): -8.065 0.052 0.808 -0.282 -1.341 0.194 RESID 40 (V): -1.700 -0.418 -0.214 -0.239 1.558 -0.485 RESID 41 (E): 2.963 -0.038 -0.423 -0.009 1.893 0.248 RESID 42 (K): -3.255 0.129 -0.243 -0.828 1.592 -0.230 RESID 43 (V): -6.517 0.138 -0.006 0.076 0.923 -0.117 RESID 44 (G): -4.117 ----- 1.341 0.332 ----- -0.514 RESID 45 (E): 3.331 0.002 -3.233 0.959 -0.544 0.520 RESID 48 (A): 1.952 -0.283 0.892 1.813 -1.586 0.248 RESID 49 (P): ----- 0.008 0.155 0.592 -0.500 ----- RESID 50 (Y): 10.165 -0.131 0.146 2.228 1.693 0.585 RESID 51 (A): -5.335 0.240 0.058 -0.126 1.331 0.932 RESID 52 (E): -0.553 -0.147 -0.868 1.266 0.064 -0.022 RESID 53 (F): -1.877 -0.801 -1.205 -1.084 -2.072 -0.879 RESID 54 (V): -1.225 -0.961 -0.917 0.288 0.828 -1.475 RESID 55 (E): -1.211 -0.157 -0.556 -0.728 0.265 0.048 RESID 56 (E): 1.373 -0.202 0.944 0.584 -0.822 0.127 RESID 57 (M): -0.189 -0.384 0.308 0.597 -2.534 0.362 RESID 58 (K): -0.122 -0.255 -0.369 1.288 1.472 -0.318 RESID 59 (K): -2.692 -0.472 0.774 0.780 0.846 -0.178 RESID 60 (L): -1.471 -0.079 0.900 -0.208 0.529 -0.283 RESID 61 (V): -9.250 0.653 0.087 -4.711 1.185 -0.161 RESID 62 (E): 6.058 0.038 -0.489 1.021 0.324 -0.081 RESID 63 (D): -1.509 -0.075 0.202 0.052 -1.519 0.875 RESID 64 (G): -0.465 ----- -0.499 0.001 ----- -0.606 RESID 65 (K): -2.631 -0.215 0.805 1.405 1.742 0.164 RESID 66 (E): -1.841 0.082 -0.908 0.275 2.588 -0.059 RESID 67 (C): -5.332 -0.670 2.557 -1.611 -0.339 -0.832 RESID 68 (R): -7.021 -0.145 2.742 0.950 1.635 -0.864 RESID 69 (Y): -3.865 0.915 -0.026 -1.833 0.550 -0.927 RESID 70 (A): -0.921 0.260 -0.495 1.823 1.268 1.041 RESID 71 (A): -4.649 0.009 0.345 0.966 -1.754 -0.160 RESID 72 (V): -2.758 -0.752 -0.447 0.571 -1.824 0.220 RESID 73 (D): -1.292 -0.289 0.667 0.682 -0.783 0.397 RESID 74 (V): 1.686 -0.478 -0.010 2.330 -2.649 0.594 RESID 75 (E): -2.501 0.219 0.484 0.893 3.030 -0.202 RESID 76 (V): -3.581 0.226 -0.875 -0.941 3.363 0.422 RESID 77 (T): -2.853 0.348 0.176 0.483 1.433 -0.105 RESID 78 (V): -0.693 -0.279 0.269 1.174 -0.491 -0.065 RESID 79 (Q): 2.031 -0.081 0.725 0.175 -0.067 0.035 RESID 80 (R): 0.572 -0.430 0.906 2.396 -0.782 0.003 RESID 81 (Q): 3.860 0.019 -0.473 -0.518 -0.231 0.113 RESID 82 (G): 4.370 ----- 0.459 0.797 ----- 0.085 RESID 83 (A): -0.647 -0.098 0.854 1.036 0.085 0.308 RESID 84 (E): -4.111 -0.080 1.172 0.612 2.398 -0.345 RESID 85 (G): -0.014 ----- 0.361 -1.155 ----- -0.265 RESID 86 (T): -1.180 0.117 1.190 0.104 2.014 0.759 RESID 87 (S): -4.751 0.039 -0.378 0.847 1.501 -0.604 RESID 88 (T): -8.027 0.313 -0.033 -0.459 1.710 -0.274 RESID 89 (L): -2.299 0.004 -1.127 0.581 0.976 0.705 RESID 90 (N): -0.774 0.495 0.068 0.916 1.235 -0.305 RESID 91 (K): 0.443 -0.025 -1.257 0.350 -0.313 0.264 RESID 92 (V): -1.733 0.228 0.127 0.338 0.552 -0.251 RESID 93 (I): -6.595 0.887 0.618 -0.597 0.224 1.073 RESID 94 (F): -6.323 0.128 -0.728 0.590 1.093 0.906 RESID 95 (V): -1.067 -0.277 -0.764 0.757 3.849 0.071 RESID 96 (Q): -2.482 0.319 -2.114 0.269 2.117 0.258 RESID 97 (Y): 3.884 -0.166 -0.093 0.403 1.683 0.329 RESID 98 (C): 4.286 -0.142 ----- -1.393 -1.943 -0.888 RESID 99 (P): ----- 0.268 0.730 -0.182 -0.265 ----- RESID 100 (D): 1.182 -0.167 0.448 1.212 -0.568 -0.110 RESID 101 (N): -4.086 0.066 0.791 -0.397 -0.132 -0.166 RESID 102 (A): -0.747 0.146 ----- 1.157 -1.137 0.041 RESID 103 (P): ----- 0.137 0.494 -0.065 0.123 ----- RESID 104 (V): 0.803 -0.016 -1.011 0.182 0.207 0.111 RESID 105 (R): -0.845 -0.048 0.407 0.043 0.305 0.271 RESID 106 (R): -1.832 0.053 -0.593 -0.317 0.045 -0.655 RESID 107 (R): -1.469 -0.123 0.728 1.886 0.615 -0.286 RESID 108 (M): -2.665 -0.072 0.692 0.808 0.303 0.246 RESID 109 (L): 3.367 0.290 1.756 0.188 1.166 0.173 RESID 110 (Y): -0.179 -0.182 3.229 0.588 -0.636 0.273 RESID 111 (A): 5.907 0.364 1.155 1.636 0.037 0.706 RESID 112 (S): -1.791 0.130 1.095 -0.153 -0.499 0.872 RESID 113 (S): -1.218 0.307 -2.442 -0.007 0.566 -0.401 RESID 114 (V): -3.370 -0.111 -1.672 -1.551 1.006 -0.786 RESID 115 (R): 4.553 -0.241 0.541 1.854 0.815 -0.829 RESID 116 (A): -1.872 -0.083 0.914 0.278 -0.709 0.364 RESID 117 (L): 2.892 -0.035 -0.936 0.265 1.206 -1.417 RESID 118 (K): -4.398 0.760 0.052 0.604 0.472 0.979 RESID 119 (A): -1.422 0.056 0.679 -0.065 0.128 0.664 RESID 120 (S): -1.259 -0.093 0.481 0.766 0.176 0.059 RESID 121 (L): -0.902 0.053 -0.318 1.847 -1.503 0.237 RESID 122 (G): 3.061 ----- 1.936 2.425 ----- -0.401 RESID 123 (L): -1.435 -0.277 1.000 -0.427 0.732 0.353 RESID 124 (E): 1.911 -0.537 -0.532 3.455 0.903 0.843 RESID 125 (S): -4.435 0.169 0.188 -2.544 -0.223 0.308 RESID 126 (L): 4.660 -0.146 3.046 0.846 -3.853 -0.164 RESID 127 (F): 5.984 -0.389 -1.203 2.675 -1.424 0.596 RESID 128 (Q): 1.327 0.705 0.143 -1.894 3.019 -0.245 RESID 129 (V): -3.552 -0.432 0.681 0.345 0.413 -0.019 RESID 130 (Q): 4.481 -0.375 -0.497 1.261 -3.681 0.459 RESID 131 (A): 3.275 -0.333 -1.075 0.081 0.820 0.023 RESID 132 (S): -0.511 -0.587 -2.252 -2.737 1.930 0.143 RESID 133 (E): 4.120 0.336 -0.293 0.372 2.606 0.032 RESID 134 (M): 6.674 0.359 3.982 -1.946 -3.417 0.614 RESID 135 (S): 2.731 -0.145 0.920 0.432 -1.231 0.848 RESID 136 (D): 0.310 -0.078 -1.912 0.731 0.324 -0.295 RESID 137 (L): -1.623 -0.104 -0.540 -1.877 0.639 0.041 RESID 138 (D): -1.018 -0.227 -1.647 1.512 0.509 -0.340 RESID 139 (E): 2.682 -0.619 -0.516 1.470 1.315 0.096 RESID 140 (K): -2.413 -0.095 0.721 0.629 0.208 -0.480 RESID 141 (S): 1.883 -0.436 -0.224 1.003 -1.088 0.182 RESID 142 (V): -0.768 0.143 0.899 -0.737 1.035 0.907 RESID 143 (K): -3.530 -0.362 -0.530 1.896 0.237 0.477 RESID 144 (S): -0.889 -0.006 0.927 -0.001 -0.124 0.058 RESID 145 (D): 1.624 -0.186 0.469 0.458 -1.051 0.130 RESID 146 (L): 2.591 -1.106 -0.056 -0.550 1.177 -0.006 RESID 147 (M): -1.817 -0.178 0.363 -2.204 -0.686 0.008 RESID 148 (S): 1.631 -0.013 -1.481 -0.804 -0.164 0.193 RESID 149 (N): 0.085 0.177 -2.685 -0.138 1.871 0.078 RESID 150 (Q): 0.900 0.344 -0.723 -3.070 0.226 0.290 RESID 151 (R): 9.116 -0.155 -0.116 0.367 -0.445 0.856 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 142 Average Difference: 0.616 +/- 3.379 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 153 Average Difference: 0.035 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 145 Average Difference: -0.049 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 148 Average Difference: -0.291 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 142 Average Difference: -0.281 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 142 Average Difference: -0.043 +/- 0.513 ppm